From 3ae6412296879ce979dcf8cbf54b028de7990a17 Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Tue, 7 Jan 2025 14:29:41 +0100
Subject: [PATCH 01/10] import conversion utility from the old TDEP repo. Now
 for abinit DDB files, should be generalized to other formats

---
 build_things.sh                             |   1 +
 src/convert_XX_to_forceconstant/Makefile    |  31 +
 src/convert_XX_to_forceconstant/io.f90      | 742 ++++++++++++++++++++
 src/convert_XX_to_forceconstant/main.f90    | 239 +++++++
 src/convert_XX_to_forceconstant/manual.md   |  16 +
 src/convert_XX_to_forceconstant/options.f90 |  96 +++
 6 files changed, 1125 insertions(+)
 create mode 100644 src/convert_XX_to_forceconstant/Makefile
 create mode 100644 src/convert_XX_to_forceconstant/io.f90
 create mode 100644 src/convert_XX_to_forceconstant/main.f90
 create mode 100644 src/convert_XX_to_forceconstant/manual.md
 create mode 100644 src/convert_XX_to_forceconstant/options.f90

diff --git a/build_things.sh b/build_things.sh
index 0b6d4e01..fb8f70bd 100755
--- a/build_things.sh
+++ b/build_things.sh
@@ -135,6 +135,7 @@ listofcodes="
 dump_dynamical_matrices
 phonon_dispersion_relations
 crystal_structure_info
+convert_XX_to_forceconstant
 generate_structure
 canonical_configuration
 lineshape
diff --git a/src/convert_XX_to_forceconstant/Makefile b/src/convert_XX_to_forceconstant/Makefile
new file mode 100644
index 00000000..e52d2a7a
--- /dev/null
+++ b/src/convert_XX_to_forceconstant/Makefile
@@ -0,0 +1,31 @@
+include Makefile.inc
+CODE = convert_XX_to_forceconstant
+PROG = ../../build/$(CODE)/$(CODE)
+OBJECT_PATH=../../build/$(CODE)/
+
+OBJS = $(OBJECT_PATH)main.o $(OBJECT_PATH)options.o $(OBJECT_PATH)io.o
+
+LPATH = -L../../lib $(blaslapackLPATH) $(incLPATHhdf) $(incLPATHmpi) $(incLPATHfft)
+IPATH = -I../../inc/libolle -I../../inc/libflap $(blaslapackIPATH) $(incIPATHhdf) $(incIPATHmpi) $(incIPATHfft)
+LIBS = -lolle -lflap $(blaslapackLIBS) $(incLIBShdf) $(incLIBSmpi) $(incLIBSfft)
+
+# ok, I think I get this.
+#OPT = -O0 -fbacktrace -fcheck=all -finit-real=nan -finit-derived -fmax-errors=10
+F90 = $(FC) $(LPATH) $(IPATH) $(MODULE_FLAG) $(OBJECT_PATH) #$(warnings_gcc)
+F90FLAGS = $(OPT) $(MODS) $(LIBS)
+
+all: $(PROG)
+
+$(PROG): $(OBJS)
+	$(F90) $(LDFLAGS) -o $@ $(OBJS) $(LIBS)
+
+clean:
+	rm -f $(PROG) $(OBJS) *.mod $(OBJECT_PATH)*.mod
+
+
+$(OBJECT_PATH)main.o: $(OBJECT_PATH)options.o $(OBJECT_PATH)io.o
+	$(F90) $(F90FLAGS) -c main.f90 -o $@
+$(OBJECT_PATH)options.o:
+	$(F90) $(F90FLAGS) -c options.f90 -o $@
+$(OBJECT_PATH)io.o:
+	$(F90) $(F90FLAGS) -c io.f90 -o $@
diff --git a/src/convert_XX_to_forceconstant/io.f90 b/src/convert_XX_to_forceconstant/io.f90
new file mode 100644
index 00000000..7d938891
--- /dev/null
+++ b/src/convert_XX_to_forceconstant/io.f90
@@ -0,0 +1,742 @@
+#include "precompilerdefinitions"
+module io
+! Centralized place where you put routines that read data from files
+use konstanter, only: flyt, lo_huge, lo_status, lo_tol, lo_sqtol, lo_twopi, lo_tiny
+use gottochblandat, only: open_file, lo_clean_fractional_coordinates, tochar, lo_chop, lo_progressbar_init, lo_progressbar, &
+                          lo_nullspace_coefficient_matrix, lo_flattentensor, lo_linear_least_squares, lo_identitymatrix, &
+                          lo_unflatten_2tensor
+use type_crystalstructure, only: lo_crystalstructure
+use type_qpointmesh, only: lo_qpoint
+use type_symmetryoperation, only: lo_expandoperation_pair, lo_operate_on_secondorder_tensor
+implicit none
+
+private 
+public :: read_ddb_file
+
+contains
+
+!> get raw dynamical matrices from ddb files
+subroutine read_ddb_file(filelist, uc, dynmat, qvecs, born_effective_charges, dielectric_tensor, verbosity)
+    !> list of ddb files
+    character(len=*), dimension(:), intent(in) :: filelist
+    !> crystal structure
+    type(lo_crystalstructure), intent(out) :: uc
+    !> dynamical matrices
+    complex(flyt), dimension(:, :, :), allocatable, intent(out) :: dynmat
+    !> q-vectors
+    real(flyt), dimension(:, :), allocatable, intent(out) :: qvecs
+    !> born effective charges
+    real(flyt), dimension(:, :, :), allocatable, intent(out) :: born_effective_charges
+    !> dielectric tensor
+    real(flyt), dimension(3, 3), intent(out) :: dielectric_tensor
+    !> talk a lot?
+    integer, intent(in) :: verbosity
+    integer, dimension(:),allocatable :: prtorder
+    integer, dimension(:),allocatable :: inverse_prtorder
+    integer :: qctr
+
+    ! grab the structure from the first file
+    readstructure: block
+        real(flyt), dimension(:,:,:), allocatable :: sym_rot
+        real(flyt), dimension(:,:), allocatable :: positions,sym_tr,positions_ordered
+        real(flyt), dimension(:), allocatable :: d1,znucl
+        integer, dimension(:), allocatable :: atomic_numbers,typat,nb_kpt,atomic_numbers_ordered
+        real(flyt), dimension(3,3) :: latticevectors
+        real(flyt), dimension(3) :: v0
+        integer :: u, i, j
+        integer :: na, nk, nb, nq, usepaw
+        integer :: nsppol, nsym, ntypat, occopt, nspden, nspinor
+        character(len=500) :: ds, ds1, ds2, ds3 !,ds4,ds5,ds6,ds7
+        character(len=500) :: longline
+
+        u = open_file('in', trim(filelist(1)))
+        do i = 1, 6 ! skip stupid lines
+            read (u, *)
+        end do
+        ! Grab the number of atoms, k-points and bands
+        read (u, *) ds, usepaw !usepaw
+        call ddb_chkname(ds, 'usepaw')
+        read (u, *) ds, na
+        call ddb_chkname(ds, 'natom')
+        read (u, *) ds, nk
+        call ddb_chkname(ds, 'nkpt')
+        read (u, *) ds, nsppol
+        call ddb_chkname(ds, 'nsppol')
+        read (u, *) ds, nsym
+        call ddb_chkname(ds, 'nsym')
+        read (u, *) ds, ntypat
+        call ddb_chkname(ds, 'ntypat')
+        read (u, *) ds, occopt
+        call ddb_chkname(ds, 'occopt')
+        !smth special for nband, nband can be different for each kpt (when
+        !occpot==2)
+        if (occopt == 2) then
+            lo_allocate(nb_kpt(nk))
+            read (u, *) ds, nb_kpt
+            call ddb_chkname(ds, 'nband')
+        else
+            read (u, *) ds, nb !nband
+            call ddb_chkname(ds, 'nband')
+        end if
+        read (u, *) ds, v0  ! acell
+        call ddb_chkname(ds, 'acell')
+        lo_allocate(d1(ntypat))
+        read (u, *) ds, d1
+        call ddb_chkname(ds, 'amu')
+        lo_deallocate(d1)
+        !if paw is used, pawecutdg is in the DDB file so we have to skip one more line
+        if (usepaw == 0) then
+            j = 6 + nk + 2
+        else
+            j = 7 + nk + 2
+        end if
+        do i = 1, j ! pointless lines
+            read (u, *)
+        end do
+        read (u, *) ds, nspden
+        call ddb_chkname(ds, 'nspden')
+        read (u, *) ds, nspinor
+        call ddb_chkname(ds, 'nspinor')
+        lo_allocate(d1(nb))
+        read (u, *) ds, d1
+        call ddb_chkname(ds, 'occ')
+        lo_deallocate(d1)
+        read (u, *) ds, latticevectors
+        call ddb_chkname(ds, 'rprim')
+        lo_allocate(d1(1))
+        read (u, *) ds, d1 ! sciss
+        ! No check for this one, because the expected name can be either sciss or
+        ! dfpt_sciss
+        lo_deallocate(d1)
+        lo_allocate(d1(na*3))
+        read (u, *) ds, d1 ! spinat
+        call ddb_chkname(ds, 'spinat')
+        lo_deallocate(d1)
+        lo_allocate(d1(nsym))
+        read (u, *) ds, d1 ! symafm
+        call ddb_chkname(ds, 'symafm')
+        lo_deallocate(d1)
+        lo_allocate(sym_rot(3, 3, nsym)) ! symops rotation
+        read (u, *) ds, sym_rot
+        call ddb_chkname(ds, 'symrel')
+        !lo_deallocate(d3)
+        !lo_allocate(d2(3,nsym))   ! symops translation
+        lo_allocate(sym_tr(3, nsym))   ! symops translation
+        !@todo Here I should  really keep the rotation and translation operations.
+        read (u, *) ds, sym_tr
+        call ddb_chkname(ds, 'tnons')
+        !lo_deallocate(d2)
+        do i = 1, 3
+            read (u, *)
+        end do
+        lo_allocate(typat(na))  !typat
+        read (u, *) ds, typat
+        call ddb_chkname(ds, 'typat')
+        lo_allocate(d1(nk)) ! k-weights
+        read (u, *) ds, d1
+        call ddb_chkname(ds, 'wtk')
+        lo_deallocate(d1)
+        lo_allocate(positions(3, na))
+        read (u, *) ds, positions  !xred
+        call ddb_chkname(ds, 'xred')
+        lo_allocate(znucl(ntypat)) !znucl
+        read (u, *) ds, znucl
+        call ddb_chkname(ds, 'znucl')
+        close(u)
+
+        ! Now I should have everything to create the structure!
+        do i=1,3
+            latticevectors(:,i)=latticevectors(:,i)*v0(i)
+        enddo
+        lo_allocate(atomic_numbers_ordered(na))
+        lo_allocate(atomic_numbers(na))
+        do i=1,na
+            atomic_numbers(i)=int(anint(znucl(typat(i))))
+        enddo
+        !In abinit, the atoms may not be in vasp order, we have to check that
+        !and to rearrange the order of the atoms and related quantities.
+
+        call sort_atomic_numbers(atomic_numbers,atomic_numbers_ordered,prtorder,inverse_prtorder)
+
+        lo_allocate(positions_ordered(3,na))
+        do i=1,na
+                positions_ordered(:,inverse_prtorder(i)) = positions(:,i)
+        enddo
+        
+        call uc%generate(latticevectors,positions_ordered,atomic_numbers_ordered,enhet=2,header='Structure from Abinit DDB file') !,verbosity=3)
+        call uc%classify('wedge',timereversal=.true.)
+        !@todo Insert test to see if my symmetry and Abinits symmetry agrees
+        if (verbosity .gt. 0) then
+            write (*, *) '... grabbed structure from ddb file:'
+            call uc%writetofile('stdout', 1)
+            write (*, *) ''
+        end if
+    end block readstructure
+
+    ! Now I have the structure, that is mildly useful. Now start over and read everything again.
+    readdynmat: block
+        real(flyt), parameter :: bignum = 1E50_flyt
+        ! somewhat useful
+        real(flyt), dimension(:, :, :, :, :), allocatable :: dmr, dmi
+        real(flyt), dimension(:, :, :), allocatable :: dmza, dmzb
+        real(flyt), dimension(:, :), allocatable :: qvbuf
+        ! dummy things
+        real(flyt), dimension(:, :, :), allocatable :: d3
+        real(flyt), dimension(:, :), allocatable :: d2, positions
+        real(flyt), dimension(:), allocatable :: d1, znucl, zion
+        integer, dimension(:), allocatable :: atomic_numbers, typat, block_type, nb_kpt
+        real(flyt), dimension(3, 3) :: latticevectors, m0, diel, m1
+        real(flyt), dimension(3) :: v0
+        real(flyt) :: f0, f1
+        integer :: u, i, j, fi, ia, ib, ix, iy, ii, jj
+        integer :: na, nk, nb, nq, nfiles, nqtot, nelem, usepaw
+        integer :: nsppol, nsym, ntypat, occopt, nspden, nspinor
+        integer :: ctr_eps, ctr_Z, ctr_dynmat
+        character(len=500) :: ds, ds1, ds2, ds3, longline
+        character(len=32) :: name
+
+        ! Create empty buffers
+        nqtot = 1000 ! or some other random number
+        lo_allocate(dmr(3, 3, uc%na, uc%na, nqtot))
+        lo_allocate(dmi(3, 3, uc%na, uc%na, nqtot))
+        lo_allocate(dmza(3, 3, uc%na))
+        lo_allocate(dmzb(3, 3, uc%na))
+        lo_allocate(qvbuf(3, nqtot))
+        lo_allocate(zion(uc%na))
+        dmr = bignum
+        dmi = bignum
+        dmza = bignum
+        dmzb = bignum
+        qvbuf = bignum
+        zion = bignum
+        diel = bignum
+        qctr = 0
+        ctr_eps = 0
+        ctr_Z = 0
+        ctr_dynmat = 0
+        ! Read all files
+        if (verbosity .gt. 0) call lo_progressbar_init()
+        nfiles = size(filelist, 1)
+        do fi = 1, nfiles
+            u = open_file('in', trim(filelist(fi)))
+            do i = 1, 6 ! skip stupid lines
+                read (u, *)
+            end do
+            read (u, *) ds, usepaw
+            read (u, *) ds, na
+            read (u, *) ds, nk
+            read (u, *) ds, nsppol
+            read (u, *) ds, nsym
+            read (u, *) ds, ntypat
+            read (u, *) ds, occopt
+            !smth special for nband, nband can be different for each kpt (when
+            !occpot==2)
+            if (occopt == 2) then
+                lo_allocate(nb_kpt(nk))
+                read (u, *) ds, nb_kpt
+            else
+                read (u, *) ds, nb !nband
+            end if
+            read (u, *) ds, v0  ! acell
+            lo_allocate(d1(ntypat))
+            read (u, *) ds, d1
+            lo_deallocate(d1)
+            if (usepaw == 0) then !if paw is used, pawecutdg is in the DDB file
+                !so we have to skip one more line
+                j = 6 + nk + 2
+            else
+                j = 7 + nk + 2
+            end if
+            do i = 1, j ! pointless lines
+                read (u, *)
+            end do
+            read (u, *) ds, nspden
+            read (u, *) ds, nspinor
+            lo_allocate(d1(nb)) ! occ
+            read (u, *) ds, d1
+            lo_deallocate(d1)
+            read (u, *) ds, latticevectors
+            lo_allocate(d1(1))
+            read (u, *) ds, d1 ! sciss
+            lo_deallocate(d1)
+            lo_allocate(d1(na*3))
+            read (u, *) ds, d1 ! spinat
+            lo_deallocate(d1)
+            lo_allocate(d1(nsym))
+            read (u, *) ds, d1 ! symafm
+            lo_deallocate(d1)
+            lo_allocate(d3(3, 3, nsym)) ! symops rotation
+            read (u, *) ds, d3
+            lo_deallocate(d3)
+            lo_allocate(d2(3, nsym))   ! symops translation
+            read (u, *) ds, d2
+            lo_deallocate(d2)
+            do i = 1, 3  ! nothing important
+                read (u, *)
+            end do
+            lo_allocate(typat(na))
+            read (u, *) ds, typat
+            lo_allocate(d1(nk)) ! k-weights
+            read (u, *) ds, d1
+            lo_deallocate(d1) !xred
+            lo_allocate(positions(3, na))
+            read (u, *) ds, positions
+            lo_allocate(znucl(ntypat)) !znucl
+            read (u, *) ds, znucl
+            lo_allocate(d1(ntypat)) !zion
+            read (u, *) ds, d1
+            lo_allocate(atomic_numbers(na))
+            do i=1,na
+                atomic_numbers(i)=int(anint(znucl(typat(i))))
+                zion(i)=anint(d1(typat(i)))
+            enddo
+            lo_deallocate(d1) 
+            do i=1,3
+                latticevectors(:,i)=latticevectors(:,i)*v0(i)
+            enddo    ! Sanity test the structure perhaps? That has to be the same
+            ! Sanity test the structure perhaps? That has to be the same
+            i=0
+            if ( sum(abs(latticevectors-uc%latticevectors)) .gt. lo_tol ) i=i+1
+            !if ( sum(abs(atomic_numbers-uc%atomic_number)) .gt. lo_tol ) i=i+1
+            if ( i .gt. 0 ) then
+                write(*,*) 'ERROR: mismatch in structures'
+                stop
+            end if
+
+            lo_deallocate(atomic_numbers)
+            lo_deallocate(typat)
+            lo_deallocate(positions)
+            lo_deallocate(znucl)
+
+            ! read infos over pseudopotentials not important and the size changes
+            do
+                read (u, '(A)') longline
+                ds = adjustl(longline)
+                if (ds(1:4) .eq. '****') then
+                    read (longline, *) ds, ds1
+                    if (trim(ds1) .eq. 'Database') exit
+                end if
+            end do
+            ! how many block is there?
+            read (u, *) ds, ds1, ds2, ds3, nq
+            lo_allocate(block_type(nq))
+            ! Now the important part starts, with dynamical matrices. Maybe.
+            ! first check if I have to increment my read buffers
+            i = qctr + nq
+            if (i .gt. size(qvbuf, 2)) then
+                do
+                    call extend_matrices(dmr, dmi, qvbuf, qctr)
+                    if (size(qvbuf, 2) .gt. i) exit
+                end do
+            end if
+
+            ! Read stuff for the q-points
+            write(*,*) "inverse_prtorder" , inverse_prtorder
+            do i=1,nq
+                read(u,*)
+                read(u, '(a32,12x,i8)' )name,nelem
+                if(name==' 2nd derivatives (non-stat.)  - ' .or. name==' 2rd derivatives(non-stat.)  - ')then
+                    block_type(i)=1
+                else if(name==' 2nd derivatives (stationary) - ' .or. name==' 2rd derivatives(stationary) - ')then
+                    block_type(i)=2
+                else if(name==' 3rd derivatives              - ')then
+                    block_type(i)=3
+                else if(name==' Total energy                 - ')then
+                    block_type(i)=0
+                else if(name==' 1st derivatives              - ')then
+                    block_type(i)=4
+                else if(name==' 2nd eigenvalue derivatives   - ' .or. name==' 2rd eigenvalue derivatives   - ')then
+                    block_type(i)=5
+                else
+                    write (*, '(a,a,a,a)')&
+                    &   'The following string appears in the DDB in place of',&
+                    &   ' the block type description :', trim(name),&
+                    &   'Action: check your DDB.'
+                end if
+
+                if (block_type(i) == 1 .or. block_type(i) == 2) then
+                    qctr = qctr + 1 !only store the 2nd derivative blocks
+                    read (u, *) ds, qvbuf(:, qctr)
+                    qvbuf(:, qctr) = lo_clean_fractional_coordinates(qvbuf(:, qctr))
+                    do j = 1, nelem
+                        read (u, *) ix, ia, iy, ib, f0, f1
+                        ! This should mask the dynamical matrices
+                        if(ia .le. uc%na .and. ib .le. uc%na ) then
+                            ctr_dynmat=ctr_dynmat+1
+                            dmr(ix,iy,inverse_prtorder(ia),inverse_prtorder(ib),qctr)=f0
+                            dmi(ix,iy,inverse_prtorder(ia),inverse_prtorder(ib),qctr)=f1
+                        end if
+                        ! This should get the Born effective charges
+                        if (ia .le. uc%na .and. ib .eq. uc%na + 2) then
+                            dmza(ix, iy, ia) = f0
+                            ctr_Z = ctr_Z + 1
+                        end if
+                        if (ib .le. uc%na .and. ia .eq. uc%na + 2) then
+                        ! NB: this is thrown out!!
+                            dmzb(ix, iy, ib) = f0
+                            ctr_Z = ctr_Z + 1
+                        end if
+                        ! And this should be the dielectric tensor
+                        if (ib .eq. uc%na + 2 .and. ia .eq. uc%na + 2) then
+                            diel(ix, iy) = f0
+                            ctr_eps = ctr_eps + 1
+                        end if
+                    end do
+                elseif (block_type(i) == 3) then
+                    do j = 1, 3 + nelem ! skip the perturbation wavevectors + all the elements
+                        read (u, *)
+                    end do
+                elseif (block_type(i) == 0) then
+                    read (u, *)  !skip total energy
+                elseif (block_type(i) == 4) then
+                    do j = 1, nelem ! skip all the elements
+                        read (u, *)
+                    end do
+                elseif (block_type(i) == 5) then
+                    write (*, '(a)') "a block containing the 2nd derivative eigenvalues has been detected. Could you remove it from the DDB file please."
+                end if
+            end do
+
+            ! Print a summary of what I found
+            !write(*,*) '=== info ==='
+            !write(*,*) '      na',na
+            !write(*,*) '      nk',nk
+            !write(*,*) '  nsppol',nsppol
+            !write(*,*) '    nsym',nsym
+            !write(*,*) '  ntypat',ntypat
+            !write(*,*) '  occopt',occopt
+            !write(*,*) '      nb',nb
+            !write(*,*) '   acell',v0
+            !write(*,*) '  nspden',nspden
+            !write(*,*) ' nspinor',nspinor
+            !write(*,*) '      nq',nspinor
+            !write(*,*) '==='
+
+            close (u)
+            if (verbosity .gt. 0) call lo_progressbar(' ... reading files', fi, nfiles)
+        end do
+
+        if (verbosity .gt. 0) write (*, *) '... read ', tochar(qctr), ' q-points'
+
+        ! Now store this, properly. Start by multiplying in the masses, and convert to Cartesian
+        ! coordinates. Also add the energy unit.
+        do i = 1, qctr
+            do ia = 1, uc%na
+            do ib = 1, uc%na
+                m0 = dmr(:, :, ia, ib, i)
+                m0 = matmul(uc%reciprocal_latticevectors, matmul(m0, transpose(uc%reciprocal_latticevectors)))
+                dmr(:, :, ia, ib, i) = m0
+
+                m0 = dmi(:, :, ia, ib, i)
+                m0 = matmul(uc%reciprocal_latticevectors, matmul(m0, transpose(uc%reciprocal_latticevectors)))
+                dmi(:, :, ia, ib, i) = m0
+            end do
+            end do
+        end do
+
+        ! Store the dynamical matrices and the q-vectors
+        lo_allocate(dynmat(3*uc%na, 3*uc%na, qctr))
+        lo_allocate(qvecs(3, qctr))
+        dynmat = 0.0_flyt
+        qvecs = 0.0_flyt
+        do i = 1, qctr
+            qvecs(:, i) = qvbuf(:, i)
+            do ix = 1, 3
+            do ia = 1, uc%na
+            do iy = 1, 3
+            do ib = 1, uc%na
+                ii = (ia - 1)*3 + ix
+                jj = (ib - 1)*3 + iy
+                dynmat(jj, ii, i) = cmplx(dmr(ix, iy, ia, ib, i), dmi(ix, iy, ia, ib, i), flyt)
+            end do
+            end do
+            end do
+            end do
+        end do
+
+        ! Fill in the blanks, if necessary
+        if (ctr_Z .gt. 0) call fill_in_blanks(dmza, diel, uc)
+
+        ! It might have failed and the provided Born charges are stupid
+        if (count(abs(dmza) > 1E10_flyt) .gt. 0) ctr_Z = 0
+        ! Same with dielectric tensor
+        if (count(abs(diel) > 1E10_flyt) .gt. 0) ctr_eps = 0
+
+        ! Store the Born effective charges, whatever units they might be in.
+        m1 = 0.0_flyt
+        do i = 1, 3
+            m1(i, i) = 1.0_flyt
+        end do
+        lo_allocate(born_effective_charges(3, 3, uc%na))
+        if (ctr_Z .gt. 0) then
+            do i = 1, uc%na
+                m0 = dmza(:, :, i)
+                ! From Antoine. Skeptical
+                !m0=matmul(transpose(uc%reciprocal_latticevectors),matmul(m0,uc%latticevectors))/lo_twopi
+                ! My Guess:
+                m0=matmul(uc%reciprocal_latticevectors,matmul(m0,transpose(uc%latticevectors)))/lo_twopi
+                m0=m0+m1*zion(i)
+! enforce diagonal BEC
+                m0(1,2) = 0.0_flyt; m0(2,1) = 0.0_flyt
+                m0(1,3) = 0.0_flyt; m0(3,1) = 0.0_flyt
+                m0(3,2) = 0.0_flyt; m0(2,3) = 0.0_flyt
+                born_effective_charges(:,:,inverse_prtorder(i))=m0
+            enddo
+        else
+            born_effective_charges = 0.0_flyt
+        end if
+        if (ctr_eps .gt. 0) then
+            m0 = diel
+            m0 = matmul(uc%latticevectors, matmul(m0, transpose(uc%latticevectors)))
+            m0 = m0/(lo_twopi**2)
+            m0 = m1 - 2*lo_twopi*m0/uc%volume
+            dielectric_tensor = lo_chop(m0, lo_sqtol)
+        else
+            dielectric_tensor = 0.0_flyt
+        end if
+    end block readdynmat
+end subroutine
+
+! Recover the Born effective charges and dielectric tensor in case not all are there
+subroutine fill_in_blanks(Z, epsilon, uc)
+    !> Raw Born effective charges
+    real(flyt), dimension(:, :, :), intent(inout) :: Z
+    !> Raw dielectric tensor
+    real(flyt), dimension(3, 3), intent(inout) :: epsilon
+    !> unitcell
+    type(lo_crystalstructure), intent(in) :: uc
+
+    real(flyt), dimension(:, :, :), allocatable :: dz
+    real(flyt), dimension(3, 3) :: m0, sa, sb
+    integer :: i, j, a1, a2, o
+
+    ! On entry, there might be elements in Z and epsilon set to 1E50, that is they
+    ! were not read from file. This routine should fix that. Not that in this routine
+    ! the Born charges and dielectric tensor are in bizarro coordinates/units directly
+    ! from Abinit, they are just the raw derivatives.
+
+    lo_allocate(dz(3, 3, uc%na))
+    do o = 1, uc%sym%n
+        dz = 0.0_flyt
+        ! Now transform this guys to the best of our abilities
+        do a1 = 1, uc%na
+            ! Transform this Born charge
+            a2 = uc%sym%op(o)%fmap(a1)
+            sa = uc%sym%op(o)%rfm
+            sb = transpose(uc%sym%op(o)%fm)
+            dz(:, :, a2) = matmul(matmul(sa, Z(:, :, a1)), sb)
+        end do
+        ! See if I can use the transformed to fill in some blanks in the original
+        do a1 = 1, uc%na
+            do i = 1, 3
+            do j = 1, 3
+                if (abs(Z(i, j, a1)) .gt. 1E10_flyt) then
+                if (abs(dz(i, j, a1)) .lt. 1E10_flyt .and. abs(dz(i, j, a1)) .gt. lo_tiny) then
+                    Z(i, j, a1) = dz(i, j, a1)
+                end if
+                end if
+            end do
+            end do
+        end do
+        ! Maybe we are done?
+        if (count(abs(Z) > 1E10_flyt) .eq. 0) then
+            write (*, *) 'Filled in blanks of Born charges'
+            exit
+        end if
+    end do
+    lo_deallocate(dz)
+
+    do o = 1, uc%sym%n
+        ! Transform the dielectric tensor
+        sa = transpose(uc%sym%op(o)%rfm)
+        sb = uc%sym%op(o)%rfm
+        m0 = matmul(matmul(sa, epsilon), sb)
+        ! See if I can use the transformed to fill in some blanks in the original
+        do j = 1, 3
+        do i = 1, 3
+            if (abs(epsilon(i, j)) .gt. 1E10_flyt) then
+            if (abs(m0(i, j)) .lt. 1E10_flyt .and. abs(m0(i, j)) .gt. lo_tiny) then
+                epsilon(i, j) = m0(i, j)
+            end if
+            end if
+        end do
+        end do
+        ! Maybe we are done?
+        if (count(abs(epsilon) > 1E10_flyt) .eq. 0) exit
+    end do
+end subroutine
+
+! ! Recover the Born effective charges in case not all are there
+! subroutine quickmassage_borncharge(zba,diel,uc)
+!     !> Raw Born effective charges
+!     real(flyt), dimension(:,:,:), intent(inout) :: zba
+!     !> Raw dielectric tensor
+!     real(flyt), dimension(3,3), intent(inout) :: diel
+!     !> unitcell
+!     type(lo_crystalstructure), intent(in) :: uc
+!
+!     real(flyt), dimension(:,:,:), allocatable :: dz0,dz1
+!     real(flyt), dimension(3,3,8) :: possops
+!     real(flyt), dimension(3,3) :: m0,m1,m2,sa,sb
+!
+!     real(flyt), dimension(3) :: v0
+!     integer :: i,j,k,l,a1,a2,o
+!
+!     lo_allocate(dz0(3,3,uc%na))
+!     lo_allocate(dz1(3,3,uc%na))
+!     dz0=0.0_flyt
+!     dz1=0.0_flyt
+!
+!
+!     do o=5,5
+!         possops=0
+!         ! Get all the possible operation thingies
+!         possops(:,:,1)=uc%sym%op(o)%fm
+!         possops(:,:,2)=uc%sym%op(o)%rfm
+!         possops(:,:,3)=transpose(uc%sym%op(o)%fm)
+!         possops(:,:,4)=transpose(uc%sym%op(o)%rfm)
+!         m0=diel
+!         do i=1,4
+!         do j=1,4
+!             sa=possops(:,:,i)
+!             sb=possops(:,:,j)
+!             m1=matmul(matmul(sa,m0),sb)
+!             if ( count(abs(m1)>1E10) .ne. count(abs(m0)>1E10) ) cycle
+!             write(*,*) 'op',o,i,j
+!             do k=1,3
+!                 write(*,"(1X,6(1X,F12.6))") m0(:,k),m1(:,k)
+!             enddo
+!             write(*,*) count(abs(m1)>1E10)
+!         enddo
+!         enddo
+!     enddo
+!
+!
+! stop
+!
+!     a1=1
+!     do o=5,5
+!         possops=0
+!         ! Get all the possible operation thingies
+!         possops(:,:,1)=uc%sym%op(o)%fm
+!         possops(:,:,2)=uc%sym%op(o)%rfm
+!         possops(:,:,3)=transpose(uc%sym%op(o)%fm)
+!         possops(:,:,4)=transpose(uc%sym%op(o)%rfm)
+!
+!         ! possops(:,:,3)=uc%sym%op(o)%rfm
+!         ! possops(:,:,4)=uc%sym%op(o)%irfm
+!         ! do i=1,4
+!         !     possops(:,:,4+i)=transpose(possops(:,:,i))
+!         ! enddo
+!         m0=zba(:,:,a1)
+!         do i=1,4
+!         do j=1,4
+!             sa=possops(:,:,i)
+!             sb=possops(:,:,j)
+!             m1=matmul(matmul(sa,m0),sb)
+!             if ( count(abs(m1)>1E10) .ne. count(abs(m0)>1E10) ) cycle
+!             write(*,*) 'op',o,i,j
+!             do k=1,3
+!                 write(*,"(1X,6(1X,F12.6))") m0(:,k),m1(:,k)
+!             enddo
+!             write(*,*) count(abs(m1)>1E10)
+!         enddo
+!         enddo
+!         ! sa=uc%sym%op(o)%fm
+!         ! sb=uc%sym%op(o)%fm
+!         !
+!         ! m1=matmul(matmul(sa,m0),sb)
+!         ! write(*,*) 'op',o
+!         ! do i=1,3
+!         !     write(*,"(1X,6(1X,F12.6))") m0(:,i),m1(:,i)
+!         ! enddo
+!     enddo
+!
+! end subroutine
+
+!> make matrices larger, if necessary
+subroutine extend_matrices(dynbr, dynbi, qvb, ctr)
+    real(flyt), dimension(:, :, :, :, :), allocatable, intent(inout) :: dynbr, dynbi
+    real(flyt), dimension(:, :), allocatable, intent(inout) :: qvb
+    integer, intent(in) :: ctr
+
+    integer, parameter :: increment = 100 ! how much larger to make the matrices
+    real(flyt), dimension(:, :, :, :, :), allocatable :: dbr, dbi
+    real(flyt), dimension(:, :), allocatable :: qv
+    integer :: n, nn
+
+    allocate (dbr, source=dynbr)
+    allocate (dbi, source=dynbi)
+    allocate (qv, source=qvb)
+    ! Store the current
+    !dbr=dynbr
+    !dbi=dynbi
+    !qv=qvb
+    ! make larger arrays
+    n = size(qvb, 2)
+    nn = n + increment
+    deallocate (dynbr, dynbi, qvb)
+    allocate (dynbr(size(dbr, 1), size(dbr, 2), size(dbr, 3), size(dbr, 4), nn))
+    allocate (dynbi(size(dbr, 1), size(dbr, 2), size(dbr, 3), size(dbr, 4), nn))
+    allocate (qvb(3, nn))
+    dynbr = lo_huge
+    dynbi = lo_huge
+    qvb = lo_huge
+    ! restore the data
+    if (ctr .gt. 0) then
+        dynbr(:, :, :, :, 1:ctr) = dbr(:, :, :, :, 1:ctr)
+        dynbi(:, :, :, :, 1:ctr) = dbi(:, :, :, :, 1:ctr)
+        qvb(:, 1:ctr) = qv(:, 1:ctr)
+    end if
+    deallocate (dbr, dbi, qv)
+end subroutine
+
+!> check name of a string, routine probably stolen from Abinit.
+subroutine ddb_chkname(nmfound, nmxpct)
+    character(len=*), intent(in) :: nmfound, nmxpct
+
+    if (trim(adjustl(nmxpct)) .ne. trim(adjustl(nmfound))) then
+        write (*, '(a,a,a,a,a,a,a)')&
+        &   'Reading DDB, expected name was "', trim(nmxpct), '" ',&
+        &   'and name found is "', trim(nmfound), '".  ',&
+        &   'Likely your DDB is incorrect.'
+        stop
+    end if
+end subroutine
+
+subroutine sort_atomic_numbers(atomic_numbers, atomic_numbers_ordered, prtorder, inverse_prtorder)
+    integer, Dimension(:), intent(in) :: atomic_numbers
+    integer, Dimension(:), allocatable, intent(out):: atomic_numbers_ordered, prtorder, inverse_prtorder
+        
+
+    integer :: i,j,temp,na
+    !In abinit, the atoms may not be in vasp order, we have to check that
+    !and to rearrange the order of the atoms and related quantities.
+
+    ! bubble sort of the atomic_numbers array 
+    allocate(atomic_numbers_ordered,source=atomic_numbers)
+    allocate(prtorder,source=atomic_numbers)
+    atomic_numbers_ordered = atomic_numbers
+    na = size(atomic_numbers)
+    do i=1,na
+        prtorder(i)=i
+    enddo
+    do i=na-1,1,-1
+        do j=1,i
+            if (atomic_numbers_ordered(j) > atomic_numbers_ordered(j+1)) then
+                temp = atomic_numbers_ordered(j+1) 
+                atomic_numbers_ordered(j+1) = atomic_numbers_ordered(j)
+                atomic_numbers_ordered(j) = temp
+                                
+                temp = prtorder(j+1)
+                prtorder(j+1) = prtorder(j)
+                prtorder(j) = temp
+            endif
+        end do
+    end do
+    allocate(inverse_prtorder,source=atomic_numbers)
+    do i=1,na
+        inverse_prtorder(prtorder(i))=i
+    enddo
+end subroutine
+end module
diff --git a/src/convert_XX_to_forceconstant/main.f90 b/src/convert_XX_to_forceconstant/main.f90
new file mode 100644
index 00000000..6a38b8a3
--- /dev/null
+++ b/src/convert_XX_to_forceconstant/main.f90
@@ -0,0 +1,239 @@
+#include "precompilerdefinitions"
+program convert_XX_to_forceconstant
+!!{!src/convert_XX_to_forceconstant/manual.md!}
+use konstanter, only: flyt, lo_huge, lo_tol, lo_sqtol, lo_pressure_HartreeBohr_to_GPa
+use gottochblandat, only: lo_chop, lo_clean_fractional_coordinates, tochar, open_file
+use mpi_wrappers, only: lo_mpi_helper
+use lo_memtracker, only: lo_mem_helper
+use type_crystalstructure, only: lo_crystalstructure
+use type_forceconstant_secondorder, only: lo_forceconstant_secondorder
+!use type_symmetrylist, only: lo_symlist
+use lo_symmetry_of_interactions, only: lo_interaction_tensors
+use type_forcemap, only: lo_forcemap
+use type_qpointmesh, only: lo_qpoint
+
+use options, only: lo_opts
+use io, only: read_ddb_file
+!use tofc, only: forceconstant_from_dynmat
+use ifc_solvers, only: lo_irreducible_forceconstant_from_qmesh_dynmat, lo_solve_for_borncharges
+
+implicit none
+type(lo_mpi_helper) :: mw
+type(lo_mem_helper) :: mem
+type(lo_opts) :: opts
+type(lo_crystalstructure) :: uc
+complex(flyt), dimension(:, :, :), allocatable :: dynmat
+real(flyt), dimension(:, :, :), allocatable :: born_effective_charges
+real(flyt), dimension(:, :), allocatable :: qvecs
+real(flyt), dimension(3, 3) :: dielectric_tensor
+
+! Grab stuff from DDB files
+init: block
+    ! Read options
+    call mw%init()
+    call mem%init()
+    call opts%parse()
+    if (mw%talk .eqv. .false.) opts%verbosity = -100
+    ! Read everything from DDB files
+    call read_ddb_file(opts%filename, uc, dynmat, qvecs, born_effective_charges, dielectric_tensor, opts%verbosity)
+end block init
+
+! Get a forceconstant from this
+solve: block
+    type(lo_interaction_tensors) :: sl
+    type(lo_forcemap) :: map
+    type(lo_crystalstructure) :: ss
+    type(lo_forceconstant_secondorder) :: fc
+    type(lo_qpoint), dimension(:), allocatable :: qp
+    complex(flyt), dimension(:, :, :, :), allocatable :: wdm
+    complex(flyt), dimension(:, :, :), allocatable :: lrdynmat, ldynmat
+    real(flyt), dimension(3) :: v0
+    real(flyt) :: f0
+    real(flyt), dimension(:), allocatable :: hermitian_rhs, huang_rhs, rotational_rhs
+    integer, dimension(3) :: qdim
+    integer :: i, j, a1, a2, ii, jj, q, qq, nq, u
+    logical :: polar
+
+    allocate(hermitian_rhs(9*uc%na))
+    allocate(rotational_rhs(27*uc%na))
+    allocate(huang_rhs(81))
+    hermitian_rhs=0.0d0
+    rotational_rhs=0.0d0
+    huang_rhs=0.0d0
+
+
+    polar = .false.
+    ! Now ... try to figure out the q-dimensions. Not too shabby. I'm fairly certain it's quite stable.
+    v0 = lo_huge
+    do j = 1, 3
+    do i = 1, size(qvecs, 2)
+        if (abs(qvecs(j, i)) .gt. lo_sqtol) v0(j) = min(v0(j), qvecs(j, i))
+    end do
+    end do
+    qdim = int(anint(1.0_flyt/v0))
+    ! Only override if no qgrid is specified.
+    if ( opts%qgrid(1) .eq. -1 ) opts%qgrid=qdim
+    write(*,*) "Supercell Size : "
+    write(*,*) opts%qgrid
+    ! Get a supercell
+    call uc%build_supercell(ss, opts%qgrid)
+    ! Figure out if it's polar or not
+    if (opts%forcenopolar) then
+        ! nope, no polar corrections
+        polar = .false.
+    elseif (sum(abs(dielectric_tensor)) .gt. lo_sqtol .and. sum(abs(born_effective_charges)) .gt. lo_sqtol) then
+        polar = .true.
+        if (mw%talk) then
+            write (*, *) '... found born charges and dielectric tensor'
+            if (opts%verbosity .gt. 0) then
+                write (*, *) 'raw dielectric tensor:'
+                do i = 1, 3
+                    write (*, *) dielectric_tensor(:, i)
+                end do
+                do j = 1, uc%na
+                    write (*, *) 'raw Born effective charge atom ', tochar(j)
+                    do i = 1, 3
+                        write (*, *) born_effective_charges(:, i, j)
+                    end do
+                end do
+            end if
+        end if
+    else
+        polar = .false.
+    end if
+    ! Get the symmetry stuff
+    if (opts%cutoff > 0.0_flyt) then
+        f0 = opts%cutoff
+        call sl%generate(uc, ss, cutoff2=f0, cutoff3=-1.0_flyt, cutoff4=-1.0_flyt, polar=polar, transposition=.true., &
+                         spacegroup=.true., verbosity=opts%verbosity + 1, firstorder=.false., wzdim=[-1, -1, -1], mw=mw, mem=mem)
+    elseif (opts%truncate) then
+        f0 = ss%maxcutoff() !*0.25
+        call sl%generate(uc, ss, cutoff2=f0, cutoff3=-1.0_flyt, cutoff4=-1.0_flyt, polar=polar, transposition=.true., &
+                         spacegroup=.true., verbosity=opts%verbosity + 1, firstorder=.false., wzdim=[-1, -1, -1], mw=mw, mem=mem)
+    else
+        call sl%generate(uc, ss, cutoff2=-1.0_flyt, cutoff3=-1.0_flyt, cutoff4=-1.0_flyt, polar=polar, transposition=.true., &
+                         spacegroup=.true., verbosity=opts%verbosity + 1, firstorder=.false., wzdim=[-2, -2, -2], mw=mw, mem=mem)
+    end if
+
+    ! And the forcemap
+    call map%generate(uc, ss, polarcorrectiontype=3, st=sl, mw=mw, mem=mem, verbosity=opts%verbosity + 1)
+    !call map%generate(sl,uc,ss,polarcorrectiontype=3,verbosity=opts%verbosity+1)
+    call map%forceconstant_constraints(uc, rotational=.true., huanginvariances=.true., hermitian=.true., &
+&        hermitian_rhs=hermitian_rhs,huang_rhs=huang_rhs,rotational_rhs=rotational_rhs, verbosity=opts%verbosity + 1)
+
+
+    ! Might as well do this thing in parallel. Could get slow for many q-points otherwise.
+    nq = 0
+    do i = 1, size(qvecs, 2)
+        if (mod(i, mw%n) .eq. mw%r) nq = nq + 1
+    end do
+
+    ! Pack the qpoints and dynamical matrices the way I like it, per rank
+    if (nq .gt. 0) then
+        lo_allocate(qp(nq))
+        lo_allocate(ldynmat(uc%na*3, uc%na*3, nq))
+        lo_allocate(lrdynmat(uc%na*3, uc%na*3, nq))
+        if (map%polar .gt. 0) then
+            call lo_solve_for_borncharges(map, p=uc, Z=born_effective_charges, eps=dielectric_tensor, verbosity=opts%verbosity, mw=mw, mem=mem)
+            call map%get_secondorder_forceconstant(uc, fc, verbosity=opts%verbosity, mem=mem)
+            lo_allocate(wdm(3, 3, uc%na, uc%na))
+            wdm = 0.0_flyt
+        end if
+        ldynmat = 0.0_flyt
+        lrdynmat = 0.0_flyt
+        q = 0
+        do qq = 1, size(qvecs, 2)
+            if (mod(qq, mw%n) .ne. mw%r) cycle
+            ! Grab the q-points
+            q = q + 1
+            v0 = lo_clean_fractional_coordinates(qvecs(:, qq))
+            v0 = lo_chop(v0, 1E-12_flyt)
+            v0 = matmul(uc%reciprocal_latticevectors, v0)
+            qp(q)%r = v0 - uc%bz%gshift(v0)
+            qp(q)%n_invariant_operation = 0
+            ! Store the relevant dynamical matrices for this rank, first the shortrange
+            ldynmat(:, :, q) = dynmat(:, :, qq)
+            ! Then maybe longrange
+            if (map%polar .gt. 0) then
+                call fc%longrange_dynamical_matrix(wdm, uc, qp(q)%r) !,reconly=.true.)
+                do a1 = 1, uc%na
+                do a2 = 1, uc%na
+                    do i = 1, 3
+                    do j = 1, 3
+                        ii = (a1 - 1)*3 + i
+                        jj = (a2 - 1)*3 + j
+                        lrdynmat(jj, ii, q) = wdm(i, j, a1, a2)
+                    end do
+                    end do
+                end do
+                end do
+            end if
+        end do
+    end if
+
+    if (mw%talk) write (*, *) '... rearranged dynamical matrices'
+
+    ! Solve backwards
+    if (opts%truncate) then
+        call lo_irreducible_forceconstant_from_qmesh_dynmat(map, uc, qp, nq, ldynmat, lrdynmat, &
+                                                            fullhavemasses=.false., longrangehavemasses=.false., mw=mw, verbosity=opts%verbosity + 1, enforce=opts%truncate)
+    elseif (opts%cutoff > 0) then
+        call lo_irreducible_forceconstant_from_qmesh_dynmat(map, uc, qp, nq, ldynmat, lrdynmat, &
+                                                            fullhavemasses=.false., longrangehavemasses=.false., mw=mw, verbosity=opts%verbosity + 1, enforce=opts%enforcesym)
+    else
+        call lo_irreducible_forceconstant_from_qmesh_dynmat(map, uc, qp, nq, ldynmat, lrdynmat, &
+                                                            fullhavemasses=.false., longrangehavemasses=.false., mw=mw, verbosity=opts%verbosity + 1, enforce=opts%enforcesym)
+    end if
+
+    ! Then dump
+    if (mw%talk) then
+        call map%get_secondorder_forceconstant(uc, fc, mem, 0)
+        call fc%get_elastic_constants(uc,mw,-1)
+        write (*, *) ''
+        write (*, *) 'elastic constants (GPa):'
+        do i = 1, 6
+            write (*, "(6(3X,F15.5))") lo_chop(fc%elastic_constants_voigt(:, i)*lo_pressure_HartreeBohr_to_GPa, lo_tol)
+        end do
+        ! Dump forceconstant
+        call uc%writetofile('outfile.ucposcar', 1)
+        write (*, *) '... wrote unitcell'
+        call fc%writetofile(uc, 'outfile.forceconstant')
+        write (*, *) '... wrote forceconstant'
+        ! Also dump the Born effective charges+dielectric tensor
+        if (map%polar .gt. 0) then
+            u = open_file('out', 'outfile.lotosplitting')
+            do i = 1, 3
+                write (u, *) fc%loto%eps(:, i)
+            end do
+            do j = 1, fc%na
+            do i = 1, 3
+                write (u, *) fc%loto%born_effective_charges(:, i, j)
+            end do
+            end do
+            close (u)
+            write (*, *) '... wrote dielectric tensor and Born charges'
+        end if
+
+        if (opts%verbosity .gt. 0 .and. map%polar .gt. 0) then
+            write (*, *) ''
+            write (*, *) 'Dielectric tensor (raw, symmetric)'
+            do i = 1, 3
+                write (*, "(1X,3(1X,F12.6),2X,3(1X,F12.6))") dielectric_tensor(:, i), fc%loto%eps(:, i)
+            end do
+            do j = 1, fc%na
+                write (*, *) 'Born effective charge atom ', tochar(j), ' (raw,symmetric)'
+                do i = 1, 3
+                    write (*, "(1X,3(1X,F12.6),2X,3(1X,F12.6))") born_effective_charges(:, i, j), fc%loto%born_effective_charges(:, i, j)
+                end do
+            end do
+
+        end if
+    end if
+
+    deallocate(hermitian_rhs,huang_rhs,rotational_rhs)
+end block solve
+
+if (mw%talk) write (*, *) 'All done!'
+call mw%destroy()
+
+end program
diff --git a/src/convert_XX_to_forceconstant/manual.md b/src/convert_XX_to_forceconstant/manual.md
new file mode 100644
index 00000000..98ec4924
--- /dev/null
+++ b/src/convert_XX_to_forceconstant/manual.md
@@ -0,0 +1,16 @@
+author: Olle Hellman
+display: none
+graph: none
+propname: convert DFT dynamical matrices to TDEP
+propnamelink: <a href="../program/convert_XX_to_forceconstant.html">convert DFT dynamical matrices to TDEP</a>
+{!man/convert_XX_to_forceconstant.md!}
+
+### Longer summary
+
+This is a utility to convert DFT or DFPT inputs with dynamical matrices (e.g. Abinit DDB files) to the TDEP forceconstant format. Future adaptation for QE or phonopy inputs is foreseen. The main usage will be to seed optimal canonical configurations without having to make an MLIP or do some fake forceconstant model.
+
+A short disclaimer should be that it is not trivial to figure out what information is written to the abinit DDB files by parsing the DDB file alone. The conversion script has been tested on hundreds of Abinit calculations, but your mileage might vary.
+
+The script will try to figure out the q-mesh used in the DFPT calculations automatically, but in case you used a shifted mesh, you might want to specify it manually, since the information about the q-mesh is not printed as such in the DDB file.
+
+@todo Add io
diff --git a/src/convert_XX_to_forceconstant/options.f90 b/src/convert_XX_to_forceconstant/options.f90
new file mode 100644
index 00000000..0e2c24e1
--- /dev/null
+++ b/src/convert_XX_to_forceconstant/options.f90
@@ -0,0 +1,96 @@
+#include "precompilerdefinitions"
+module options
+use konstanter, only: flyt, lo_hugeint, lo_author, lo_version, lo_licence, lo_status, lo_huge, lo_A_to_bohr
+use flap, only: command_line_interface
+implicit none
+
+private
+public :: lo_opts
+
+type lo_opts
+    !> talk a lot
+    integer :: verbosity = -lo_hugeint
+    !> DDB filename(s)
+    character(len=1000), dimension(:), allocatable :: filename
+    !> q-mesh for the DFPT
+    integer, dimension(3) :: qgrid = -lo_hugeint
+    !> truncate the IFCs
+    logical :: truncate = .false.
+    !> enforce correction of symmetries
+    logical :: enforcesym = .false.
+    !> manually turn off polar corrections
+    logical :: forcenopolar = .false.
+    !> force a cutoff
+    real(flyt) :: cutoff = -lo_huge
+contains
+    procedure :: parse
+end type
+
+contains
+
+!> parse the command line arguments and set defaults
+subroutine parse(opts)
+    !> the options
+    class(lo_opts), intent(out) :: opts
+    !> the helper parser
+    type(command_line_interface) :: cli
+
+    logical :: dumlog
+
+    call cli%init(progname='convert_XX_to_forceconstant', &
+                  authors=lo_author, &
+                  version=lo_version, &
+                  license=lo_licence, &
+                  help='Usage: ', &
+                  description='Generates "outfile.ucposcar" and "outfile.forceconstant" from abinit DDB files.', &
+                  epilog=new_line('a')//"...")
+
+    cli_verbose
+    cli_manpage
+
+    call cli%add(switch='--qpoint_grid', switch_ab='-qg', &
+                 help='Phonon q-point mesh used in Abinit.', &
+                 nargs='3', required=.false., act='store', def='-1 -1 -1', error=lo_status); 
+    call cli%add(switch='--files', switch_ab='-f', &
+                 help='DDB filename.', &
+                 required=.false., act='store', def='', nargs='+', error=lo_status)
+    call cli%add(switch='--truncate', &
+                 help='Truncate the realspace IFCs.', &
+                 required=.false., act='store_true', def='.false.', error=lo_status)
+    call cli%add(switch='--enforcesym', hidden=.true., &
+                 help='Force all symmetries to be satisfied.', &
+                 required=.false., act='store_true', def='.false.', error=lo_status)
+    call cli%add(switch='--nopolar', hidden=.true., &
+                 help='Manually turn off polar corrections.', &
+                 required=.false., act='store_true', def='.false.', error=lo_status)
+    call cli%add(switch='--cutoff', switch_ab='-rc', &
+                 help='Force a cutoff on the realspace ifcs.', &
+                 required=.false., act='store', def='-1', error=lo_status); 
+    call cli%parse(error=lo_status)
+    if (lo_status .ne. 0) stop
+
+    call cli%get(switch='--manpage', val=dumlog)
+    if (dumlog) then
+        call cli%save_man_page(trim(cli%progname)//'.1')
+        call cli%save_usage_to_markdown(trim(cli%progname)//'.md')
+        write (*, *) 'Wrote manpage for "'//trim(cli%progname)//'"'
+        stop
+    end if
+    call cli%get(switch='--verbose', val=dumlog)
+    if (dumlog) then
+        opts%verbosity = 2
+    else
+        opts%verbosity = 0
+    end if
+    call cli%get_varying(switch='--files', val=opts%filename, error=lo_status)
+    call cli%get(switch='--qpoint_grid', val=opts%qgrid, error=lo_status)
+    call cli%get(switch='--truncate', val=opts%truncate, error=lo_status)
+    call cli%get(switch='--enforcesym', val=opts%enforcesym, error=lo_status)
+    call cli%get(switch='--nopolar', val=opts%forcenopolar, error=lo_status)
+    call cli%get(switch='--cutoff', val=opts%cutoff, error=lo_status)
+
+    opts%cutoff = opts%cutoff*lo_A_to_bohr
+
+end subroutine
+
+end module

From 1f2f4119481fdd951155e3e233dce08f6ee12b40 Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Tue, 11 Mar 2025 16:47:40 +0100
Subject: [PATCH 02/10] small fix from Maxime Mignolet for formatting of DDB
 file

---
 src/convert_XX_to_forceconstant/io.f90 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/convert_XX_to_forceconstant/io.f90 b/src/convert_XX_to_forceconstant/io.f90
index 7d938891..6b8f712f 100644
--- a/src/convert_XX_to_forceconstant/io.f90
+++ b/src/convert_XX_to_forceconstant/io.f90
@@ -334,7 +334,7 @@ subroutine read_ddb_file(filelist, uc, dynmat, qvecs, born_effective_charges, di
             write(*,*) "inverse_prtorder" , inverse_prtorder
             do i=1,nq
                 read(u,*)
-                read(u, '(a32,12x,i8)' )name,nelem
+                read(u, '(a32,12x,i12)' )name,nelem
                 if(name==' 2nd derivatives (non-stat.)  - ' .or. name==' 2rd derivatives(non-stat.)  - ')then
                     block_type(i)=1
                 else if(name==' 2nd derivatives (stationary) - ' .or. name==' 2rd derivatives(stationary) - ')then

From 4bae0765e878a98b887eca888c04f52aa49d0c5f Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Sat, 15 Mar 2025 18:55:56 +0100
Subject: [PATCH 03/10] other files produced by tests which should be ignored
 (I think).

---
 .gitignore | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.gitignore b/.gitignore
index 4a546fb1..8bd45164 100644
--- a/.gitignore
+++ b/.gitignore
@@ -42,6 +42,9 @@ Makefile.inc
 tests/test*/extract_forceconstants
 tests/test*/*.m
 tests/test*/disprel_xtck
+tests/canonical_configuration/canonical_configuration.dat
+tests/generate_structure/generate_structure.log
+tests/thermal_conductivity/infile.forceconstant*
 
 # things in the staging area
 staging/

From a8a7bbc1ce4075bcda82441a9821788869c898fa Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Mon, 28 Apr 2025 18:09:23 +0200
Subject: [PATCH 04/10] merge trunk and update makefile

---
 src/convert_XX_to_forceconstant/Makefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/convert_XX_to_forceconstant/Makefile b/src/convert_XX_to_forceconstant/Makefile
index e52d2a7a..81ca455e 100644
--- a/src/convert_XX_to_forceconstant/Makefile
+++ b/src/convert_XX_to_forceconstant/Makefile
@@ -7,7 +7,7 @@ OBJS = $(OBJECT_PATH)main.o $(OBJECT_PATH)options.o $(OBJECT_PATH)io.o
 
 LPATH = -L../../lib $(blaslapackLPATH) $(incLPATHhdf) $(incLPATHmpi) $(incLPATHfft)
 IPATH = -I../../inc/libolle -I../../inc/libflap $(blaslapackIPATH) $(incIPATHhdf) $(incIPATHmpi) $(incIPATHfft)
-LIBS = -lolle -lflap $(blaslapackLIBS) $(incLIBShdf) $(incLIBSmpi) $(incLIBSfft)
+LIBS = ../../lib/libolle.a -lflap $(blaslapackLIBS) ${incIPATHhdf} $(incLIBShdf) $(incLIBSmpi) $(incLIBSfft)
 
 # ok, I think I get this.
 #OPT = -O0 -fbacktrace -fcheck=all -finit-real=nan -finit-derived -fmax-errors=10

From af5062a848af4de9bac75444cff23d034d7897c1 Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Thu, 12 Jun 2025 12:12:17 +0200
Subject: [PATCH 05/10] improve default for DDB file import: truncation is much
 safer wrt aliasing with long range IFCs in the Wigner Seitz cell. Treatment
 appears to differ wrt anaddb

---
 src/convert_XX_to_forceconstant/options.f90 | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/src/convert_XX_to_forceconstant/options.f90 b/src/convert_XX_to_forceconstant/options.f90
index 0e2c24e1..2385c095 100644
--- a/src/convert_XX_to_forceconstant/options.f90
+++ b/src/convert_XX_to_forceconstant/options.f90
@@ -15,7 +15,7 @@ module options
     !> q-mesh for the DFPT
     integer, dimension(3) :: qgrid = -lo_hugeint
     !> truncate the IFCs
-    logical :: truncate = .false.
+    logical :: truncate = .true.
     !> enforce correction of symmetries
     logical :: enforcesym = .false.
     !> manually turn off polar corrections
@@ -54,8 +54,8 @@ subroutine parse(opts)
     call cli%add(switch='--files', switch_ab='-f', &
                  help='DDB filename.', &
                  required=.false., act='store', def='', nargs='+', error=lo_status)
-    call cli%add(switch='--truncate', &
-                 help='Truncate the realspace IFCs.', &
+    call cli%add(switch='--notruncate', &
+                 help='Do not truncate the realspace IFCs.', &
                  required=.false., act='store_true', def='.false.', error=lo_status)
     call cli%add(switch='--enforcesym', hidden=.true., &
                  help='Force all symmetries to be satisfied.', &
@@ -84,7 +84,8 @@ subroutine parse(opts)
     end if
     call cli%get_varying(switch='--files', val=opts%filename, error=lo_status)
     call cli%get(switch='--qpoint_grid', val=opts%qgrid, error=lo_status)
-    call cli%get(switch='--truncate', val=opts%truncate, error=lo_status)
+    call cli%get(switch='--notruncate', val=dumlog, error=lo_status)
+    opts%truncate = .not. dumlog
     call cli%get(switch='--enforcesym', val=opts%enforcesym, error=lo_status)
     call cli%get(switch='--nopolar', val=opts%forcenopolar, error=lo_status)
     call cli%get(switch='--cutoff', val=opts%cutoff, error=lo_status)

From 05a88c73204f72636caf5f6ba56eda7d90986d22 Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Thu, 17 Jul 2025 14:52:35 +0200
Subject: [PATCH 06/10] add test for convert_XX_

---
 tests/convert_XX_to_forceconstant/Makefile    |    2 +
 tests/convert_XX_to_forceconstant/infile.DDB  | 6857 +++++++++++++++++
 .../reference/outfile.forceconstant           | 4205 ++++++++++
 .../reference/outfile.lotosplitting           |    9 +
 .../reference/outfile.ucposcar                |   10 +
 .../test_convert_XX_to_forceconstant.py       |   22 +
 6 files changed, 11105 insertions(+)
 create mode 100644 tests/convert_XX_to_forceconstant/Makefile
 create mode 100644 tests/convert_XX_to_forceconstant/infile.DDB
 create mode 100644 tests/convert_XX_to_forceconstant/reference/outfile.forceconstant
 create mode 100644 tests/convert_XX_to_forceconstant/reference/outfile.lotosplitting
 create mode 100644 tests/convert_XX_to_forceconstant/reference/outfile.ucposcar
 create mode 100644 tests/convert_XX_to_forceconstant/test_convert_XX_to_forceconstant.py

diff --git a/tests/convert_XX_to_forceconstant/Makefile b/tests/convert_XX_to_forceconstant/Makefile
new file mode 100644
index 00000000..f9b536fa
--- /dev/null
+++ b/tests/convert_XX_to_forceconstant/Makefile
@@ -0,0 +1,2 @@
+testfiles:
+	convert_XX_to_forceconstant 
diff --git a/tests/convert_XX_to_forceconstant/infile.DDB b/tests/convert_XX_to_forceconstant/infile.DDB
new file mode 100644
index 00000000..db558d75
--- /dev/null
+++ b/tests/convert_XX_to_forceconstant/infile.DDB
@@ -0,0 +1,6857 @@
+
+ **** DERIVATIVE DATABASE ****    
++DDB, Version number    100401
+
+ comment                                                                                                                                                                                                                                                                 
+
+    usepaw         0
+     natom         2
+      nkpt      4096
+    nsppol         1
+      nsym        24
+    ntypat         2
+    occopt         1
+     nband        30
+     acell   .12193365580842D+02   .12193365580842D+02   .12193365580842D+02
+       amu   .11482000000000D+03   .12175300000000D+03
+   dilatmx   .10500000000000D+01
+      ecut   .50000000000000D+02
+    ecutsm   .50000000000000D+00
+     intxc         0
+      iscf         7
+       ixc         1
+       kpt   .00000000000000D+00   .00000000000000D+00   .00000000000000D+00
+             .62500000000000D-01   .00000000000000D+00   .00000000000000D+00
+             .12500000000000D+00   .00000000000000D+00   .00000000000000D+00
+             .18750000000000D+00   .00000000000000D+00   .00000000000000D+00
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+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03   .24414062500000D-03   .24414062500000D-03
+             .24414062500000D-03
+      xred   .00000000000000D+00   .00000000000000D+00   .00000000000000D+00
+             .25000000000000D+00   .25000000000000D+00   .25000000000000D+00
+     znucl   .49000000000000D+02   .51000000000000D+02
+      zion   .13000000000000D+02   .50000000000000D+01
+ 
+  Description of the potentials (KB energies)
+  vrsio8 (for pseudopotentials)=100401
+  usepaw =  0
+  dimekb = 11       lmnmax= 11
+  Atom type=    1   pspso=  0   nekb=  11
+  iln lpsang iproj  ekb(:)
+     1     0     1     4.8013196E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00
+     2     0     2     0.0000000E+00  8.6523121E-01  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00
+     3     0     3     0.0000000E+00  0.0000000E+00  2.3840242E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00
+     4     1     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  4.9284655E-01
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00
+     5     1     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       1.1674085E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00
+     6     2     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       1.1674085E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00
+     7     2     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       1.1674085E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00
+     8     1     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       1.1674085E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00
+     9     1     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       1.1674085E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       2.0605824E-01  0.0000000E+00  0.0000000E+00
+    10     2     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       1.1674085E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       2.0605824E-01  0.0000000E+00  0.0000000E+00
+    11     2     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       1.1674085E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       2.0605824E-01  0.0000000E+00  0.0000000E+00
+  Atom type=    2   pspso=  0   nekb=   9
+  iln lpsang iproj  ekb(:)
+     1     0     1    -7.7842367E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00
+     2     0     2     0.0000000E+00  2.0034050E-01  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00
+     3     0     3     0.0000000E+00  0.0000000E+00  1.4881277E+00  0.0000000E+00
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00
+     4     1     1     0.0000000E+00  0.0000000E+00  0.0000000E+00 -4.7972705E-01
+                       0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00
+     5     1     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       9.6944461E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00
+     6     2     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       9.6944461E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00
+     7     1     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       9.6944461E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00
+     8     1     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       9.6944461E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       0.0000000E+00
+     9     2     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       9.6944461E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
+                       4.5244167E-02
+ 
+ **** Database of total energy derivatives ****
+ Number of data blocks=   28
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -2.50000000E-01  5.00000000E-01  2.50000000E-01   1.0
+   1   1   1   1   .49492581934464D+01  -.66867364836188D-15
+   2   1   1   1   .26909286037462D+01   .19081507139719D+00
+   3   1   1   1   .22513351979942D+01   .19091013561181D+00
+   1   2   1   1  -.22849279892049D+01   .22848257683515D+01
+   2   2   1   1  -.23720377858408D+01  -.32088581382909D-03
+   3   2   1   1  -.22850155130189D+01  -.87466324903741D-01
+   1   1   2   1   .26909310406591D+01  -.19081141024418D+00
+   2   1   2   1   .53838233600727D+01   .40293056707941D-15
+   3   1   2   1   .26928941713286D+01   .19100691735462D+00
+   1   2   2   1  -.21979078609379D+01  -.34330355426921D-03
+   2   2   2   1  -.31249385210832D-07  -.57475581876890D-03
+   3   2   2   1  -.21980157963883D+01  -.34332123846664D-03
+   1   1   3   1   .22513351936577D+01  -.19091013661854D+00
+   2   1   3   1   .26928905584991D+01  -.19100512688154D+00
+   3   1   3   1   .49372328372556D+01  -.99294077164204D-15
+   1   2   3   1  -.22852593661165D+01   .86885499946263D-01
+   2   2   3   1  -.23725889272006D+01  -.32088426794326D-03
+   3   2   3   1  -.22853468774093D+01  -.22854491332681D+01
+   1   1   1   2  -.22849278724329D+01  -.22848256518219D+01
+   2   1   1   2  -.21979075507496D+01   .34289077562446D-03
+   3   1   1   2  -.22852589767850D+01  -.86885364397984D-01
+   1   2   1   2   .63408658827866D+01  -.98916220171876D-16
+   2   2   1   2   .32587770059971D+01   .30717042149747D+00
+   3   2   1   2   .30805489263384D+01   .30735187468938D+00
+   1   1   2   2  -.23720359297928D+01   .32001676245211D-03
+   2   1   2   2  -.38905815649250D-06   .58507606779422D-03
+   3   1   2   2  -.23725870532534D+01   .32959427252305D-03
+   1   2   2   2   .32587774447462D+01  -.30717055303283D+00
+   2   2   2   2   .65170679004995D+01   .59605113473285D-16
+   3   2   2   2   .32582910863999D+01   .30753300237748D+00
+   1   1   3   2  -.22850151252848D+01   .87466187630622D-01
+   2   1   3   2  -.21980155103628D+01   .34341249627089D-03
+   3   1   3   2  -.22853467586004D+01   .22854490148122D+01
+   1   2   3   2   .30805489262566D+01  -.30735187465899D+00
+   2   2   3   2   .32582907147744D+01  -.30753333970560D+00
+   3   2   3   2   .63372999331259D+01  -.14688472953285D-15
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  1.25000000E-01  0.00000000E+00  0.00000000E+00   1.0
+   1   1   1   1   .57420902797494D+01   .73685561166165D-15
+   2   1   1   1   .26101368075615D+01   .70831213377169D-03
+   3   1   1   1   .26101368075742D+01   .70831213377729D-03
+   1   2   1   1  -.49615925935633D+01  -.17315606820176D+01
+   2   2   1   1  -.25977945087294D+01  -.12572515052930D+00
+   3   2   1   1  -.25977945087291D+01  -.12572515052936D+00
+   1   1   2   1   .26110362298332D+01  -.57070381034165D-05
+   2   1   2   1   .52238170164201D+01  -.12010693457504D-15
+   3   1   2   1   .26127467216902D+01   .26622838592302D-06
+   1   2   2   1  -.25992941233397D+01  -.12539143402637D+00
+   2   2   2   1  -.51985551304468D+01  -.25080450615615D+00
+   3   2   2   1  -.25991769073646D+01  -.12535359781503D+00
+   1   1   3   1   .26092375820117D+01  -.14085909315872D-02
+   2   1   3   1   .26127452116780D+01  -.66659008893049D-07
+   3   1   3   1   .52179151357486D+01  -.87971943028119D-17
+   1   2   3   1  -.25975221466996D+01  -.12386154219921D+00
+   2   2   3   1  -.25991772508098D+01  -.12535358579405D+00
+   3   2   3   1  -.51986438216843D+01  -.25089945924770D+00
+   1   1   1   2  -.49615930516384D+01   .17315604544838D+01
+   2   1   1   2  -.25984082207969D+01   .12462649037948D+00
+   3   1   1   2  -.25984082207970D+01   .12462649037953D+00
+   1   2   1   2   .58478490568501D+01   .10900230941740D-15
+   2   2   1   2   .27006983273894D+01   .51961352476936D-03
+   3   2   1   2   .27006983273895D+01   .51961352476967D-03
+   1   1   2   2  -.25992778096356D+01   .12525468455520D+00
+   2   1   2   2  -.51985547067086D+01   .25080438833903D+00
+   3   1   2   2  -.25991770603403D+01   .12535353104789D+00
+   1   2   2   2   .27018447491616D+01   .98300659432968D-04
+   2   2   2   2   .54033387473274D+01  -.17767298014059D-16
+   3   2   2   2   .27013040412352D+01  -.88114783737347D-06
+   1   1   3   2  -.25963111020964D+01   .12619724131898D+00
+   2   1   3   2  -.25991769052608D+01   .12535365470814D+00
+   3   1   3   2  -.51986438338423D+01   .25089954295721D+00
+   1   2   3   2   .26995528076176D+01  -.11371513717933D-02
+   2   2   3   2   .27013040052094D+01   .88022789095288D-06
+   3   2   3   2   .54016442327512D+01  -.13013601039663D-17
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  0.00000000E+00  0.00000000E+00   1.0
+   1   1   1   1   .60571962571848D+01   .83067919620552D-15
+   2   1   1   1   .25303493880074D+01   .33163456059637D-04
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+   1   2   1   1  -.14569496026281D+01  -.17083825338898D+01
+   2   2   1   1  -.25006654130971D+01  -.57383735532702D-01
+   3   2   1   1  -.25006654130972D+01  -.57383735532706D-01
+   1   1   2   1   .25302947917935D+01   .27801531002348D-06
+   2   1   2   1   .50624036735608D+01  -.14243980030710D-15
+   3   1   2   1   .25321333335469D+01  -.13289000185921D-05
+   1   2   2   1  -.25009536863754D+01  -.57441142460721D-01
+   2   2   2   1  -.50021175275503D+01  -.11489806936719D+00
+   3   2   2   1  -.25010351328370D+01  -.57432959129326D-01
+   1   1   3   1   .25304012274719D+01  -.65741219581860D-04
+   2   1   3   1   .25321383831779D+01   .31677619421043D-06
+   3   1   3   1   .50561630862285D+01  -.49581423332225D-16
+   1   2   3   1  -.25004647304355D+01  -.57358771865086D-01
+   2   2   3   1  -.25010353605358D+01  -.57432877271276D-01
+   3   2   3   1  -.50017266122140D+01  -.11493260143550D+00
+   1   1   1   2  -.14569492859805D+01   .17083827376493D+01
+   2   1   1   2  -.25007089963548D+01   .57399838694229D-01
+   3   1   1   2  -.25007089963538D+01   .57399838694177D-01
+   1   2   1   2   .65420950015165D+01   .12288153790023D-15
+   2   2   1   2   .28164649322159D+01   .13012396806277D-04
+   3   2   1   2   .28164649322166D+01   .13012396804764D-04
+   1   1   2   2  -.25010885045916D+01   .57406173650512D-01
+   2   1   2   2  -.50021199562358D+01   .11489610123285D+00
+   3   1   2   2  -.25010365728472D+01   .57431812406981D-01
+   1   2   2   2   .28170338617006D+01   .84322170455385D-05
+   2   2   2   2   .56341400469392D+01  -.21070976376791D-16
+   3   2   2   2   .28167011058002D+01  -.10777803184069D-06
+   1   1   3   2  -.25002436111021D+01   .57360699370682D-01
+   2   1   3   2  -.25010352350871D+01   .57433014413710D-01
+   3   1   3   2  -.50017270122628D+01   .11493253943785D+00
+   1   2   3   2   .28158968370364D+01  -.33979421227680D-04
+   2   2   3   2   .28167010597363D+01   .12878065227285D-06
+   3   2   3   2   .56315980492157D+01  -.73345300787315D-17
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  1.25000000E-01  1.25000000E-01  0.00000000E+00   1.0
+   1   1   1   1   .55879794582506D+01   .47162335300439D-15
+   2   1   1   1   .30425132942182D+01   .43975797855369D-03
+   3   1   1   1   .25382911312554D+01   .43911811098178D-03
+   1   2   1   1  -.47574390879465D+01  -.19702969886197D+01
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+   3   2   1   1  -.25173949156171D+01  -.23815666538435D+00
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+   2   1   2   1   .55830883129020D+01  -.38483528127482D-15
+   3   1   2   1   .25392969803033D+01   .43412626800317D-03
+   1   2   2   1  -.28089772353973D+01  -.35783708064817D+00
+   2   2   2   1  -.47583414954104D+01  -.19708544856618D+01
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+   1   1   3   1   .25387945513812D+01  -.43628568707206D-03
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+   3   1   3   1   .50716944266242D+01   .36687730215797D-15
+   1   2   3   1  -.25178035994914D+01  -.23748877588664D+00
+   2   2   3   1  -.25178035994909D+01  -.23748877588701D+00
+   3   2   3   1  -.50362090220007D+01  -.47587497239559D+00
+   1   1   1   2  -.47574391038885D+01   .19702966558746D+01
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+   3   1   1   2  -.25177799937453D+01   .23747363405191D+00
+   1   2   1   2   .57710144974605D+01   .69766768195916D-16
+   2   2   1   2   .30338243432379D+01   .33484401610839D-03
+   3   2   1   2   .27353589100933D+01   .33392254560584D-03
+   1   1   2   2  -.28087656954277D+01   .35859360304943D+00
+   2   1   2   2  -.47583415123786D+01   .19708541506040D+01
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+   1   2   2   2   .30338243432653D+01  -.33502482514442D-03
+   2   2   2   2   .57702385425145D+01  -.56928296046571D-16
+   3   2   2   2   .27351542572616D+01   .31863526123526D-03
+   1   1   3   2  -.25174204260346D+01   .23816445871883D+00
+   2   1   3   2  -.25174204260343D+01   .23816445871885D+00
+   3   1   3   2  -.50362105002972D+01   .47587453747866D+00
+   1   2   3   2   .27352564470190D+01  -.32585877089540D-03
+   2   2   3   2   .27352564470191D+01  -.32585877096520D-03
+   3   2   3   2   .54699449179914D+01   .54271790260054D-16
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  2.50000000E-01  1.25000000E-01  0.00000000E+00   1.0
+   1   1   1   1   .57250995304348D+01  -.11364754057347D-14
+   2   1   1   1   .29583482275120D+01   .19573450713742D+00
+   3   1   1   1   .24642827858752D+01   .42278676507704D-04
+   1   2   1   1  -.30620314018647D+01  -.27084836902669D+01
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+   2   1   2   1   .53526924499929D+01  -.98681903787020D-16
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+   1   2   2   1  -.27205361467872D+01  -.19936375165226D+00
+   2   2   2   1  -.44290745124605D+01  -.19729736234140D+01
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+   1   1   3   1   .24642826827185D+01  -.40337719118808D-04
+   2   1   3   1   .24654449747741D+01  -.21878607213093D-03
+   3   1   3   1   .49233320479107D+01   .53995398274475D-16
+   1   2   3   1  -.24396257666821D+01  -.22182813889382D+00
+   2   2   3   1  -.24398091181470D+01  -.22171963954238D+00
+   3   2   3   1  -.48797608588392D+01  -.44389177517003D+00
+   1   1   1   2  -.30620314699877D+01   .27084854327915D+01
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+   3   1   1   2  -.24396253655784D+01   .22182832013109D+00
+   1   2   1   2   .61537255835898D+01  -.16811766357022D-15
+   2   2   1   2   .30420584280103D+01   .17876121094662D+00
+   3   2   1   2   .28012395675588D+01  -.43867609426935D-04
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+   1   2   2   2   .30420585047280D+01  -.17876112214624D+00
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+   3   2   2   2   .28012018362738D+01   .15973494822069D-03
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+   3   1   3   2  -.48797615688528D+01   .44389159257740D+00
+   1   2   3   2   .28012397813512D+01   .44015754401043D-04
+   2   2   3   2   .28012019405781D+01  -.15968034563890D-03
+   3   2   3   2   .56015540214340D+01   .79874849518454D-17
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  1.25000000E-01  0.00000000E+00   1.0
+   1   1   1   1   .57903973840839D+01   .44344164699917D-16
+   2   1   1   1   .28171109431332D+01   .23250116909145D+00
+   3   1   1   1   .24440277234717D+01  -.19887001822537D-04
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+   1   1   2   1   .28171101450644D+01  -.23250132664710D+00
+   2   1   2   1   .51970351527707D+01   .16796719266435D-15
+   3   1   2   1   .24451488190080D+01   .13191069874289D-03
+   1   2   2   1  -.26458248259950D+01  -.64800887003305D-01
+   2   2   2   1  -.43212582261870D+01  -.18293426952606D+01
+   3   2   2   1  -.24252086662144D+01  -.16817426849017D+00
+   1   1   3   1   .24440286551817D+01   .18602034564664D-04
+   2   1   3   1   .24451490327028D+01  -.13291353032559D-03
+   3   1   3   1   .48825886693994D+01   .24563408081090D-15
+   1   2   3   1  -.24251638524089D+01  -.16812465142446D+00
+   2   2   3   1  -.24252751220342D+01  -.16792806861303D+00
+   3   2   3   1  -.48506615024531D+01  -.33621848534641D+00
+   1   1   1   2  -.12764255802134D+01   .19645030149572D+01
+   2   1   1   2  -.26458244809662D+01   .64801043820989D-01
+   3   1   1   2  -.24251638812903D+01   .16812508058705D+00
+   1   2   1   2   .64559719996008D+01   .65597876775026D-17
+   2   2   1   2   .30215678924601D+01   .25628416100927D+00
+   3   2   1   2   .28513091362449D+01  -.11430906698599D-03
+   1   1   2   2  -.24637037649658D+01   .34857410855188D+00
+   2   1   2   2  -.43212594174634D+01   .18293432124156D+01
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+   1   2   2   2   .30215675681534D+01  -.25628411084144D+00
+   2   2   2   2   .58433447484621D+01   .24847217849756D-16
+   3   2   2   2   .28512480668358D+01   .15002779948246D-03
+   1   1   3   2  -.24251635544902D+01   .16791654925071D+00
+   2   1   3   2  -.24252092583092D+01   .16817299050842D+00
+   3   1   3   2  -.48506636532684D+01   .33621606758985D+00
+   1   2   3   2   .28513095934920D+01   .11459707515664D-03
+   2   2   3   2   .28512481902772D+01  -.14991095943786D-03
+   3   2   3   2   .57016120272328D+01   .36336402486819D-16
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  1.25000000E-01  0.00000000E+00   1.0
+   1   1   1   1   .58024682544456D+01  -.33243552771968D-15
+   2   1   1   1   .27039553368941D+01   .24217192958131D+00
+   3   1   1   1   .24567048772024D+01  -.46249973276234D-04
+   1   2   1   1  -.50987814796635D+00  -.21948051602850D+00
+   2   2   1   1  -.24683444128600D+01  -.27668555177784D+00
+   3   2   1   1  -.24314440674534D+01  -.12123967967648D+00
+   1   1   2   1   .27039514916178D+01  -.24217137988696D+00
+   2   1   2   1   .51283583898985D+01  -.16884281376437D-15
+   3   1   2   1   .24578100061317D+01   .10037090199742D-03
+   1   2   2   1  -.26004135416533D+01   .21002347828944D-01
+   2   2   2   1  -.43381610928117D+01  -.17016083112124D+01
+   3   2   2   1  -.24314710288278D+01  -.12144113479540D+00
+   1   1   3   1   .24567006197467D+01   .48100665949404D-04
+   2   1   3   1   .24578137402605D+01  -.96943843128103D-04
+   3   1   3   1   .49079112163818D+01   .37821037962209D-16
+   1   2   3   1  -.24314195272798D+01  -.12145532138981D+00
+   2   2   3   1  -.24315031476259D+01  -.12118647336072D+00
+   3   2   3   1  -.48631393108705D+01  -.24272355449202D+00
+   1   1   1   2  -.50987924361161D+00   .21948034651907D+00
+   2   1   1   2  -.26004136148497D+01  -.21002925309539D-01
+   3   1   1   2  -.24314191426051D+01   .12145502866197D+00
+   1   2   1   2   .66005960241501D+01  -.49176853212970D-16
+   2   2   1   2   .29841880541539D+01   .28042079087479D+00
+   3   2   1   2   .28665012206067D+01  -.12690908375377D-03
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+   1   2   2   2   .29841877042630D+01  -.28042064145549D+00
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+   1   1   3   2  -.24314451893453D+01   .12123909862648D+00
+   2   1   3   2  -.24314724171324D+01   .12144053800224D+00
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+   1   2   3   2   .28665013096603D+01   .12693498720111D-03
+   2   2   3   2   .28664607510511D+01  -.17479782573924D-03
+   3   2   3   2   .57320107605138D+01   .55948281009185D-17
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -3.75000000E-01  1.25000000E-01  0.00000000E+00   1.0
+   1   1   1   1   .57178237340086D+01  -.24455217899146D-15
+   2   1   1   1   .26025566749049D+01   .25773856225858D+00
+   3   1   1   1   .24801385536448D+01  -.94088591228298D-04
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+   3   2   1   1  -.24364444486366D+01  -.67884705713071D-01
+   1   1   2   1   .26025581978665D+01  -.25773853434810D+00
+   2   1   2   1   .51093752376473D+01   .49588684426716D-15
+   3   1   2   1   .24812630398974D+01   .95892347162298D-04
+   1   2   2   1  -.25512522223393D+01   .98578084201967D-01
+   2   2   2   1  -.43734880899257D+01  -.16027737461280D+01
+   3   2   2   1  -.24365242247078D+01  -.68056874303684D-01
+   1   1   3   1   .24801432361583D+01   .92257319607697D-04
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+   3   1   3   1   .49549202031922D+01   .15406933493760D-17
+   1   2   3   1  -.24364792015741D+01  -.68097659884657D-01
+   2   2   3   1  -.24365603136571D+01  -.67765749788538D-01
+   3   2   3   1  -.48733296011050D+01  -.13588891153469D+00
+   1   1   1   2  -.12057218908783D+01  -.15119972562754D+01
+   2   1   1   2  -.25512521266676D+01  -.98578490831849D-01
+   3   1   1   2  -.24364792611985D+01   .68097433580446D-01
+   1   2   1   2   .65115217087041D+01  -.36176357838974D-16
+   2   2   1   2   .29167665923018D+01   .28224562762509D+00
+   3   2   1   2   .28474820021564D+01  -.12661493220761D-03
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+   2   2   2   2   .59055945969861D+01   .73356042051355D-16
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+   2   2   3   2   .28474413082330D+01  -.20278018180759D-03
+   3   2   3   2   .56939639002653D+01   .22791321736332D-18
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -2.50000000E-01  1.25000000E-01  0.00000000E+00   1.0
+   1   1   1   1   .55546895784901D+01  -.41479401340632D-15
+   2   1   1   1   .25262033925756D+01   .27738489405813D+00
+   3   1   1   1   .25189213374015D+01  -.20402520121028D-03
+   1   2   1   1  -.29410422026881D+01   .22204079626110D+01
+   2   2   1   1  -.24926679419000D+01  -.20248673931283D+00
+   3   2   1   1  -.24664729743822D+01  -.60421808749731D-02
+   1   1   2   1   .25262038031178D+01  -.27738518050301D+00
+   2   1   2   1   .51567453902717D+01   .10502776323419D-15
+   3   1   2   1   .25200695437743D+01   .13860829164606D-03
+   1   2   2   1  -.25124934847264D+01   .18285819315757D+00
+   2   2   2   1  -.44382049024540D+01  -.15021682814054D+01
+   3   2   2   1  -.24666619075289D+01  -.63184450149771D-02
+   1   1   3   1   .25189213714839D+01   .20343760664317D-03
+   2   1   3   1   .25200689179019D+01  -.13951590277975D-03
+   3   1   3   1   .50328734151699D+01   .35903159026478D-16
+   1   2   3   1  -.24666446118945D+01  -.63707400523558D-02
+   2   2   3   1  -.24667237699622D+01  -.59187986030120D-02
+   3   2   3   1  -.49339126643763D+01  -.12234509240030D-01
+   1   1   1   2  -.29410426962755D+01  -.22204079697711D+01
+   2   1   1   2  -.25124933630098D+01  -.18285799020093D+00
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+   3   2   3   2   .56012698239133D+01   .53111181991831D-17
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -1.25000000E-01  1.25000000E-01  0.00000000E+00   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  2.50000000E-01  0.00000000E+00   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -3.75000000E-01  2.50000000E-01  0.00000000E+00   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  3.75000000E-01  0.00000000E+00   1.0
+   1   1   1   1   .58530318398880D+01  -.22116553322404D-15
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+   3   2   3   2   .59150512008807D+01  -.21633005147241D-16
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  3.75000000E-01  0.00000000E+00   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -3.75000000E-01  3.75000000E-01  0.00000000E+00   1.0
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+   3   2   3   2   .59130759750270D+01  -.67349986702884D-17
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  2.50000000E-01  1.25000000E-01   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  2.50000000E-01  1.25000000E-01   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  3.75000000E-01  1.25000000E-01   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      81
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
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+   3   2   3   2   .60048095206704D+01   .64313585415227D-16
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -3.75000000E-01  5.00000000E-01  1.25000000E-01   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  2.50000000E-01  0.00000000E+00  0.00000000E+00   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  0.00000000E+00  0.00000000E+00   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  2.50000000E-01  0.00000000E+00   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
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+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  5.00000000E-01  0.00000000E+00   1.0
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+   1   1   2   1   .36729271387248D+01  -.70595659991448D-07
+   2   1   2   1   .59314174644715D+01   .00000000000000D+00
+   3   1   2   1   .22581139328322D+01  -.55637381919478D-07
+   1   2   2   1  -.23555203390718D+01   .33324686897645D-08
+   2   2   2   1  -.32290874754713D-03  -.89528346348130D-08
+   3   2   2   1  -.23555552223486D+01  -.47705942310041D-08
+   1   1   3   1   .22576185170019D+01  -.42121539483700D-06
+   2   1   3   1   .22576185169983D+01  -.42121538176860D-06
+   3   1   3   1   .45085196490545D+01   .00000000000000D+00
+   1   2   3   1  -.23553462440724D+01   .68187136680308D-07
+   2   2   3   1  -.23553462440724D+01   .68187133405676D-07
+   3   2   3   1  -.47108984678571D+01   .87349704470695D-08
+   1   1   1   2  -.32724631620971D-03  -.47536533141869D-05
+   2   1   1   2  -.23555212890768D+01  -.27537222291370D-05
+   3   1   1   2  -.23553514917402D+01  -.20440790554894D-05
+   1   2   1   2   .65668102778387D+01   .00000000000000D+00
+   2   2   1   2   .35728053571146D+01   .68491750705109D-07
+   3   2   1   2   .29913346956128D+01   .65689389341941D-07
+   1   1   2   2  -.23556820125608D+01   .26091637761390D-07
+   2   1   2   2  -.32237486496326D-03  -.43024512548510D-08
+   3   1   2   2  -.23553323438278D+01   .23776097118926D-07
+   1   2   2   2   .35728058793755D+01   .27984824962128D-07
+   2   2   2   2   .65659005016153D+01   .00000000000000D+00
+   3   2   2   2   .29911472056720D+01  -.16868693111183D-07
+   1   1   3   2  -.23555526951918D+01  -.41898606751989D-07
+   2   1   3   2  -.23555526951916D+01  -.41898604657321D-07
+   3   1   3   2  -.47108991614427D+01  -.54356280775954D-07
+   1   2   3   2   .29912408243402D+01  -.74794702862593D-08
+   2   2   3   2   .29912408243401D+01  -.74794701882716D-08
+   3   2   3   2   .59817603859895D+01   .00000000000000D+00
+
+ List of bloks and their characteristics 
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -2.50000000E-01  5.00000000E-01  2.50000000E-01   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  1.25000000E-01  0.00000000E+00  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  0.00000000E+00  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  1.25000000E-01  1.25000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  2.50000000E-01  1.25000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  1.25000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  1.25000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -3.75000000E-01  1.25000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -2.50000000E-01  1.25000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -1.25000000E-01  1.25000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  2.50000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -3.75000000E-01  2.50000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  3.75000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  3.75000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -3.75000000E-01  3.75000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  3.75000000E-01  2.50000000E-01  1.25000000E-01   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  2.50000000E-01  1.25000000E-01   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -3.75000000E-01  2.50000000E-01  1.25000000E-01   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  3.75000000E-01  1.25000000E-01   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      81
+ qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -2.50000000E-01  3.75000000E-01  1.25000000E-01   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -3.75000000E-01  5.00000000E-01  1.25000000E-01   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  2.50000000E-01  0.00000000E+00  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  0.00000000E+00  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  2.50000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt -2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
+  
+ 2nd derivatives (non-stat.)  - # elements :      36
+ qpt  5.00000000E-01  5.00000000E-01  0.00000000E+00   1.0
diff --git a/tests/convert_XX_to_forceconstant/reference/outfile.forceconstant b/tests/convert_XX_to_forceconstant/reference/outfile.forceconstant
new file mode 100644
index 00000000..99694671
--- /dev/null
+++ b/tests/convert_XX_to_forceconstant/reference/outfile.forceconstant
@@ -0,0 +1,4205 @@
+          2               How many atoms per unit cell
+   14.696156989941073     Realspace cutoff (A)
+        417               How many neighbours does atom   1 have
+          1               In the unit cell, what is the index of neighbour 1 of atom 1
+   0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   6.7759594411400421        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        6.7759594411400377        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        6.7759594411400395     
+          2               In the unit cell, what is the index of neighbour 2 of atom 1
+  -1.0000000000000000       -0.0000000000000000        0.0000000000000000     
+  -1.7327021564773066        1.5080726435904639        1.5080726435904639     
+   1.5080726435904639       -1.7327021564773066       -1.5080726435904639     
+   1.5080726435904639       -1.5080726435904639       -1.7327021564773066     
+          2               In the unit cell, what is the index of neighbour 3 of atom 1
+  -0.0000000000000000        0.0000000000000000       -1.0000000000000000     
+  -1.7327021564773066       -1.5080726435904639        1.5080726435904639     
+  -1.5080726435904639       -1.7327021564773066        1.5080726435904639     
+   1.5080726435904639        1.5080726435904639       -1.7327021564773066     
+          2               In the unit cell, what is the index of neighbour 4 of atom 1
+   0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -1.7327021564773066       -1.5080726435904639       -1.5080726435904639     
+  -1.5080726435904639       -1.7327021564773066       -1.5080726435904639     
+  -1.5080726435904639       -1.5080726435904639       -1.7327021564773066     
+          2               In the unit cell, what is the index of neighbour 5 of atom 1
+  -0.0000000000000000       -1.0000000000000000        0.0000000000000000     
+  -1.7327021564773066        1.5080726435904639       -1.5080726435904639     
+   1.5080726435904639       -1.7327021564773066        1.5080726435904639     
+  -1.5080726435904639        1.5080726435904639       -1.7327021564773066     
+          1               In the unit cell, what is the index of neighbour 6 of atom 1
+   0.0000000000000000       -0.0000000000000000        1.0000000000000000     
+ -0.10832474654274785       -7.0781432959243273E-002   8.5928888510294829E-002
+  -7.0781432959243273E-002 -0.10832474654274785        8.5928888510294829E-002
+  -8.5928888510294829E-002  -8.5928888510294829E-002  0.28003764176732093     
+          1               In the unit cell, what is the index of neighbour 7 of atom 1
+   0.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  0.28003764176732093       -8.5928888510294829E-002   8.5928888510294829E-002
+   8.5928888510294829E-002 -0.10832474654274785        7.0781432959243273E-002
+  -8.5928888510294829E-002   7.0781432959243273E-002 -0.10832474654274785     
+          1               In the unit cell, what is the index of neighbour 8 of atom 1
+   0.0000000000000000        1.0000000000000000       -0.0000000000000000     
+ -0.10832474654274785        8.5928888510294829E-002  -7.0781432959243273E-002
+  -8.5928888510294829E-002  0.28003764176732093       -8.5928888510294829E-002
+  -7.0781432959243273E-002   8.5928888510294829E-002 -0.10832474654274785     
+          1               In the unit cell, what is the index of neighbour 9 of atom 1
+   1.0000000000000000       -1.0000000000000000        0.0000000000000000     
+ -0.10832474654274785        7.0781432959243273E-002   8.5928888510294829E-002
+   7.0781432959243273E-002 -0.10832474654274785       -8.5928888510294829E-002
+  -8.5928888510294829E-002   8.5928888510294829E-002  0.28003764176732093     
+          1               In the unit cell, what is the index of neighbour 10 of atom 1
+  -0.0000000000000000        0.0000000000000000       -1.0000000000000000     
+ -0.10832474654274785       -7.0781432959243273E-002  -8.5928888510294829E-002
+  -7.0781432959243273E-002 -0.10832474654274785       -8.5928888510294829E-002
+   8.5928888510294829E-002   8.5928888510294829E-002  0.28003764176732093     
+          1               In the unit cell, what is the index of neighbour 11 of atom 1
+  -0.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  0.28003764176732093        8.5928888510294829E-002  -8.5928888510294829E-002
+  -8.5928888510294829E-002 -0.10832474654274785        7.0781432959243273E-002
+   8.5928888510294829E-002   7.0781432959243273E-002 -0.10832474654274785     
+          1               In the unit cell, what is the index of neighbour 12 of atom 1
+  -0.0000000000000000       -1.0000000000000000        0.0000000000000000     
+ -0.10832474654274785       -8.5928888510294829E-002  -7.0781432959243273E-002
+   8.5928888510294829E-002  0.28003764176732093        8.5928888510294829E-002
+  -7.0781432959243273E-002  -8.5928888510294829E-002 -0.10832474654274785     
+          1               In the unit cell, what is the index of neighbour 13 of atom 1
+  -1.0000000000000000        1.0000000000000000       -0.0000000000000000     
+ -0.10832474654274785        7.0781432959243273E-002  -8.5928888510294829E-002
+   7.0781432959243273E-002 -0.10832474654274785        8.5928888510294829E-002
+   8.5928888510294829E-002  -8.5928888510294829E-002  0.28003764176732093     
+          1               In the unit cell, what is the index of neighbour 14 of atom 1
+  -1.0000000000000000       -0.0000000000000000        1.0000000000000000     
+ -0.10832474654274785       -8.5928888510294829E-002   7.0781432959243273E-002
+   8.5928888510294829E-002  0.28003764176732093       -8.5928888510294829E-002
+   7.0781432959243273E-002   8.5928888510294829E-002 -0.10832474654274785     
+          1               In the unit cell, what is the index of neighbour 15 of atom 1
+  -1.0000000000000000       -0.0000000000000000        0.0000000000000000     
+  0.28003764176732093        8.5928888510294829E-002   8.5928888510294829E-002
+  -8.5928888510294829E-002 -0.10832474654274785       -7.0781432959243273E-002
+  -8.5928888510294829E-002  -7.0781432959243273E-002 -0.10832474654274785     
+          1               In the unit cell, what is the index of neighbour 16 of atom 1
+   1.0000000000000000        0.0000000000000000       -1.0000000000000000     
+ -0.10832474654274785        8.5928888510294829E-002   7.0781432959243273E-002
+  -8.5928888510294829E-002  0.28003764176732093        8.5928888510294829E-002
+   7.0781432959243273E-002  -8.5928888510294829E-002 -0.10832474654274785     
+          1               In the unit cell, what is the index of neighbour 17 of atom 1
+   1.0000000000000000        0.0000000000000000       -0.0000000000000000     
+  0.28003764176732093       -8.5928888510294829E-002  -8.5928888510294829E-002
+   8.5928888510294829E-002 -0.10832474654274785       -7.0781432959243273E-002
+   8.5928888510294829E-002  -7.0781432959243273E-002 -0.10832474654274785     
+          2               In the unit cell, what is the index of neighbour 18 of atom 1
+  -1.0000000000000000        0.0000000000000000       -1.0000000000000000     
+   1.1174667322037216E-002  -1.2014573833330839E-002  -2.0674491435763477E-002
+   1.1852662561360489E-002  -3.1398912329576147E-003   1.1852662561360489E-002
+  -2.0674491435763477E-002  -1.2014573833330839E-002   1.1174667322037216E-002
+          2               In the unit cell, what is the index of neighbour 19 of atom 1
+   0.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   1.1174667322037216E-002   2.0674491435763477E-002  -1.2014573833330839E-002
+   2.0674491435763477E-002   1.1174667322037216E-002   1.2014573833330839E-002
+   1.1852662561360489E-002  -1.1852662561360489E-002  -3.1398912329576147E-003
+          2               In the unit cell, what is the index of neighbour 20 of atom 1
+  -0.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -3.1398912329576147E-003   1.1852662561360489E-002   1.1852662561360489E-002
+  -1.2014573833330839E-002   1.1174667322037216E-002  -2.0674491435763477E-002
+  -1.2014573833330839E-002  -2.0674491435763477E-002   1.1174667322037216E-002
+          2               In the unit cell, what is the index of neighbour 21 of atom 1
+  -1.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   1.1174667322037216E-002  -2.0674491435763477E-002   1.2014573833330839E-002
+  -2.0674491435763477E-002   1.1174667322037216E-002   1.2014573833330839E-002
+  -1.1852662561360489E-002  -1.1852662561360489E-002  -3.1398912329576147E-003
+          2               In the unit cell, what is the index of neighbour 22 of atom 1
+  -1.0000000000000000       -1.0000000000000000        0.0000000000000000     
+   1.1174667322037216E-002  -2.0674491435763477E-002  -1.2014573833330839E-002
+  -2.0674491435763477E-002   1.1174667322037216E-002  -1.2014573833330839E-002
+   1.1852662561360489E-002   1.1852662561360489E-002  -3.1398912329576147E-003
+          2               In the unit cell, what is the index of neighbour 23 of atom 1
+   1.0000000000000000        0.0000000000000000       -1.0000000000000000     
+   1.1174667322037216E-002   2.0674491435763477E-002   1.2014573833330839E-002
+   2.0674491435763477E-002   1.1174667322037216E-002  -1.2014573833330839E-002
+  -1.1852662561360489E-002   1.1852662561360489E-002  -3.1398912329576147E-003
+          2               In the unit cell, what is the index of neighbour 24 of atom 1
+  -0.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   1.1174667322037216E-002  -1.2014573833330839E-002   2.0674491435763477E-002
+   1.1852662561360489E-002  -3.1398912329576147E-003  -1.1852662561360489E-002
+   2.0674491435763477E-002   1.2014573833330839E-002   1.1174667322037216E-002
+          2               In the unit cell, what is the index of neighbour 25 of atom 1
+   1.0000000000000000       -1.0000000000000000        0.0000000000000000     
+   1.1174667322037216E-002   1.2014573833330839E-002   2.0674491435763477E-002
+  -1.1852662561360489E-002  -3.1398912329576147E-003   1.1852662561360489E-002
+   2.0674491435763477E-002  -1.2014573833330839E-002   1.1174667322037216E-002
+          2               In the unit cell, what is the index of neighbour 26 of atom 1
+   1.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -3.1398912329576147E-003  -1.1852662561360489E-002  -1.1852662561360489E-002
+   1.2014573833330839E-002   1.1174667322037216E-002  -2.0674491435763477E-002
+   1.2014573833330839E-002  -2.0674491435763477E-002   1.1174667322037216E-002
+          2               In the unit cell, what is the index of neighbour 27 of atom 1
+  -1.0000000000000000       -0.0000000000000000        1.0000000000000000     
+  -3.1398912329576147E-003   1.1852662561360489E-002  -1.1852662561360489E-002
+  -1.2014573833330839E-002   1.1174667322037216E-002   2.0674491435763477E-002
+   1.2014573833330839E-002   2.0674491435763477E-002   1.1174667322037216E-002
+          2               In the unit cell, what is the index of neighbour 28 of atom 1
+  -1.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   1.1174667322037216E-002   1.2014573833330839E-002  -2.0674491435763477E-002
+  -1.1852662561360489E-002  -3.1398912329576147E-003  -1.1852662561360489E-002
+  -2.0674491435763477E-002   1.2014573833330839E-002   1.1174667322037216E-002
+          2               In the unit cell, what is the index of neighbour 29 of atom 1
+  -1.0000000000000000        1.0000000000000000       -0.0000000000000000     
+  -3.1398912329576147E-003  -1.1852662561360489E-002   1.1852662561360489E-002
+   1.2014573833330839E-002   1.1174667322037216E-002   2.0674491435763477E-002
+  -1.2014573833330839E-002   2.0674491435763477E-002   1.1174667322037216E-002
+          1               In the unit cell, what is the index of neighbour 30 of atom 1
+   1.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -1.4582031065292139E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -1.4582031065292139E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        8.4476995938983640E-003
+          1               In the unit cell, what is the index of neighbour 31 of atom 1
+   1.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -1.4582031065292139E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        8.4476995938983640E-003   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -1.4582031065292139E-002
+          1               In the unit cell, what is the index of neighbour 32 of atom 1
+  -1.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -1.4582031065292139E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        8.4476995938983640E-003   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -1.4582031065292139E-002
+          1               In the unit cell, what is the index of neighbour 33 of atom 1
+  -1.0000000000000000        1.0000000000000000        1.0000000000000000     
+   8.4476995938983640E-003   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -1.4582031065292139E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -1.4582031065292139E-002
+          1               In the unit cell, what is the index of neighbour 34 of atom 1
+   1.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   8.4476995938983640E-003   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -1.4582031065292139E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -1.4582031065292139E-002
+          1               In the unit cell, what is the index of neighbour 35 of atom 1
+  -1.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -1.4582031065292139E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -1.4582031065292139E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        8.4476995938983640E-003
+          2               In the unit cell, what is the index of neighbour 36 of atom 1
+  -0.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   1.4014354069401153E-002   2.3209188989838210E-002   5.9306822113245608E-003
+  -7.5247802168495900E-002  -6.8198236727835787E-002  -7.5247802168495900E-002
+   5.9306822113245608E-003   2.3209188989838210E-002   1.4014354069401153E-002
+          2               In the unit cell, what is the index of neighbour 37 of atom 1
+  -0.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -6.8198236727835787E-002  -7.5247802168495900E-002   7.5247802168495900E-002
+   2.3209188989838210E-002   1.4014354069401153E-002  -5.9306822113245608E-003
+  -2.3209188989838210E-002  -5.9306822113245608E-003   1.4014354069401153E-002
+          2               In the unit cell, what is the index of neighbour 38 of atom 1
+  -2.0000000000000000        1.0000000000000000       -0.0000000000000000     
+   1.4014354069401153E-002  -5.9306822113245608E-003   2.3209188989838210E-002
+  -5.9306822113245608E-003   1.4014354069401153E-002  -2.3209188989838210E-002
+  -7.5247802168495900E-002   7.5247802168495900E-002  -6.8198236727835787E-002
+          2               In the unit cell, what is the index of neighbour 39 of atom 1
+   0.0000000000000000        1.0000000000000000       -0.0000000000000000     
+   1.4014354069401153E-002  -2.3209188989838210E-002   5.9306822113245608E-003
+   7.5247802168495900E-002  -6.8198236727835787E-002   7.5247802168495900E-002
+   5.9306822113245608E-003  -2.3209188989838210E-002   1.4014354069401153E-002
+          2               In the unit cell, what is the index of neighbour 40 of atom 1
+  -2.0000000000000000       -0.0000000000000000        0.0000000000000000     
+  -6.8198236727835787E-002  -7.5247802168495900E-002  -7.5247802168495900E-002
+   2.3209188989838210E-002   1.4014354069401153E-002   5.9306822113245608E-003
+   2.3209188989838210E-002   5.9306822113245608E-003   1.4014354069401153E-002
+          2               In the unit cell, what is the index of neighbour 41 of atom 1
+   1.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   1.4014354069401153E-002  -5.9306822113245608E-003  -2.3209188989838210E-002
+  -5.9306822113245608E-003   1.4014354069401153E-002   2.3209188989838210E-002
+   7.5247802168495900E-002  -7.5247802168495900E-002  -6.8198236727835787E-002
+          2               In the unit cell, what is the index of neighbour 42 of atom 1
+  -0.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -6.8198236727835787E-002   7.5247802168495900E-002  -7.5247802168495900E-002
+  -2.3209188989838210E-002   1.4014354069401153E-002  -5.9306822113245608E-003
+   2.3209188989838210E-002  -5.9306822113245608E-003   1.4014354069401153E-002
+          2               In the unit cell, what is the index of neighbour 43 of atom 1
+  -0.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   1.4014354069401153E-002   5.9306822113245608E-003   2.3209188989838210E-002
+   5.9306822113245608E-003   1.4014354069401153E-002   2.3209188989838210E-002
+  -7.5247802168495900E-002  -7.5247802168495900E-002  -6.8198236727835787E-002
+          2               In the unit cell, what is the index of neighbour 44 of atom 1
+   1.0000000000000000        0.0000000000000000       -0.0000000000000000     
+  -6.8198236727835787E-002   7.5247802168495900E-002   7.5247802168495900E-002
+  -2.3209188989838210E-002   1.4014354069401153E-002   5.9306822113245608E-003
+  -2.3209188989838210E-002   5.9306822113245608E-003   1.4014354069401153E-002
+          2               In the unit cell, what is the index of neighbour 45 of atom 1
+   1.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   1.4014354069401153E-002  -2.3209188989838210E-002  -5.9306822113245608E-003
+   7.5247802168495900E-002  -6.8198236727835787E-002  -7.5247802168495900E-002
+  -5.9306822113245608E-003   2.3209188989838210E-002   1.4014354069401153E-002
+          2               In the unit cell, what is the index of neighbour 46 of atom 1
+   0.0000000000000000       -0.0000000000000000        1.0000000000000000     
+   1.4014354069401153E-002   5.9306822113245608E-003  -2.3209188989838210E-002
+   5.9306822113245608E-003   1.4014354069401153E-002  -2.3209188989838210E-002
+   7.5247802168495900E-002   7.5247802168495900E-002  -6.8198236727835787E-002
+          2               In the unit cell, what is the index of neighbour 47 of atom 1
+  -2.0000000000000000       -0.0000000000000000        1.0000000000000000     
+   1.4014354069401153E-002   2.3209188989838210E-002  -5.9306822113245608E-003
+  -7.5247802168495900E-002  -6.8198236727835787E-002   7.5247802168495900E-002
+  -5.9306822113245608E-003  -2.3209188989838210E-002   1.4014354069401153E-002
+          1               In the unit cell, what is the index of neighbour 48 of atom 1
+   2.0000000000000000       -1.0000000000000000        0.0000000000000000     
+  -1.2052032336765222E-002  -4.5223324288084449E-003  -2.1297443044574565E-002
+   2.0776909459662624E-002  -1.5502955551804595E-003  -2.0776909459662624E-002
+  -2.1297443044574565E-002   4.5223324288084449E-003  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 49 of atom 1
+   2.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -1.5502955551804595E-003   2.0776909459662624E-002   2.0776909459662624E-002
+  -4.5223324288084449E-003  -1.2052032336765222E-002   2.1297443044574565E-002
+  -4.5223324288084449E-003   2.1297443044574565E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 50 of atom 1
+  -2.0000000000000000        1.0000000000000000       -0.0000000000000000     
+  -1.2052032336765222E-002   2.0776909459662624E-002  -2.1297443044574565E-002
+  -4.5223324288084449E-003  -1.5502955551804595E-003   4.5223324288084449E-003
+  -2.1297443044574565E-002  -2.0776909459662624E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 51 of atom 1
+   2.0000000000000000        0.0000000000000000       -1.0000000000000000     
+  -1.2052032336765222E-002  -2.1297443044574565E-002  -4.5223324288084449E-003
+  -2.1297443044574565E-002  -1.2052032336765222E-002   4.5223324288084449E-003
+   2.0776909459662624E-002  -2.0776909459662624E-002  -1.5502955551804595E-003
+          1               In the unit cell, what is the index of neighbour 52 of atom 1
+  -2.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -1.5502955551804595E-003  -4.5223324288084449E-003  -4.5223324288084449E-003
+   2.0776909459662624E-002  -1.2052032336765222E-002   2.1297443044574565E-002
+   2.0776909459662624E-002   2.1297443044574565E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 53 of atom 1
+  -1.0000000000000000        0.0000000000000000       -1.0000000000000000     
+  -1.2052032336765222E-002   4.5223324288084449E-003   2.1297443044574565E-002
+  -2.0776909459662624E-002  -1.5502955551804595E-003  -2.0776909459662624E-002
+   2.1297443044574565E-002   4.5223324288084449E-003  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 54 of atom 1
+  -1.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -1.2052032336765222E-002   2.1297443044574565E-002  -4.5223324288084449E-003
+   2.1297443044574565E-002  -1.2052032336765222E-002  -4.5223324288084449E-003
+   2.0776909459662624E-002   2.0776909459662624E-002  -1.5502955551804595E-003
+          1               In the unit cell, what is the index of neighbour 55 of atom 1
+  -1.0000000000000000       -1.0000000000000000        0.0000000000000000     
+  -1.2052032336765222E-002   2.1297443044574565E-002   4.5223324288084449E-003
+   2.1297443044574565E-002  -1.2052032336765222E-002   4.5223324288084449E-003
+  -2.0776909459662624E-002  -2.0776909459662624E-002  -1.5502955551804595E-003
+          1               In the unit cell, what is the index of neighbour 56 of atom 1
+   1.0000000000000000       -0.0000000000000000        1.0000000000000000     
+  -1.2052032336765222E-002  -2.0776909459662624E-002   2.1297443044574565E-002
+   4.5223324288084449E-003  -1.5502955551804595E-003   4.5223324288084449E-003
+   2.1297443044574565E-002  -2.0776909459662624E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 57 of atom 1
+   0.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -1.2052032336765222E-002   4.5223324288084449E-003  -2.1297443044574565E-002
+  -2.0776909459662624E-002  -1.5502955551804595E-003   2.0776909459662624E-002
+  -2.1297443044574565E-002  -4.5223324288084449E-003  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 58 of atom 1
+  -0.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -1.2052032336765222E-002  -2.0776909459662624E-002  -2.1297443044574565E-002
+   4.5223324288084449E-003  -1.5502955551804595E-003  -4.5223324288084449E-003
+  -2.1297443044574565E-002   2.0776909459662624E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 59 of atom 1
+   1.0000000000000000        0.0000000000000000       -2.0000000000000000     
+  -1.5502955551804595E-003   4.5223324288084449E-003  -4.5223324288084449E-003
+  -2.0776909459662624E-002  -1.2052032336765222E-002  -2.1297443044574565E-002
+   2.0776909459662624E-002  -2.1297443044574565E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 60 of atom 1
+   0.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -1.5502955551804595E-003   4.5223324288084449E-003   4.5223324288084449E-003
+  -2.0776909459662624E-002  -1.2052032336765222E-002   2.1297443044574565E-002
+  -2.0776909459662624E-002   2.1297443044574565E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 61 of atom 1
+   0.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -1.2052032336765222E-002  -2.1297443044574565E-002   4.5223324288084449E-003
+  -2.1297443044574565E-002  -1.2052032336765222E-002  -4.5223324288084449E-003
+  -2.0776909459662624E-002   2.0776909459662624E-002  -1.5502955551804595E-003
+          1               In the unit cell, what is the index of neighbour 62 of atom 1
+   1.0000000000000000       -2.0000000000000000        0.0000000000000000     
+  -1.5502955551804595E-003  -4.5223324288084449E-003   4.5223324288084449E-003
+   2.0776909459662624E-002  -1.2052032336765222E-002  -2.1297443044574565E-002
+  -2.0776909459662624E-002  -2.1297443044574565E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 63 of atom 1
+   1.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -1.2052032336765222E-002   2.0776909459662624E-002   2.1297443044574565E-002
+  -4.5223324288084449E-003  -1.5502955551804595E-003  -4.5223324288084449E-003
+   2.1297443044574565E-002   2.0776909459662624E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 64 of atom 1
+  -1.0000000000000000       -0.0000000000000000        2.0000000000000000     
+  -1.5502955551804595E-003  -2.0776909459662624E-002   2.0776909459662624E-002
+   4.5223324288084449E-003  -1.2052032336765222E-002  -2.1297443044574565E-002
+  -4.5223324288084449E-003  -2.1297443044574565E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 65 of atom 1
+   1.0000000000000000        1.0000000000000000       -0.0000000000000000     
+  -1.2052032336765222E-002   2.1297443044574565E-002  -2.0776909459662624E-002
+   2.1297443044574565E-002  -1.2052032336765222E-002  -2.0776909459662624E-002
+   4.5223324288084449E-003   4.5223324288084449E-003  -1.5502955551804595E-003
+          1               In the unit cell, what is the index of neighbour 66 of atom 1
+  -1.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -1.2052032336765222E-002  -4.5223324288084449E-003   2.1297443044574565E-002
+   2.0776909459662624E-002  -1.5502955551804595E-003   2.0776909459662624E-002
+   2.1297443044574565E-002  -4.5223324288084449E-003  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 67 of atom 1
+  -1.0000000000000000        2.0000000000000000       -0.0000000000000000     
+  -1.5502955551804595E-003   2.0776909459662624E-002  -2.0776909459662624E-002
+  -4.5223324288084449E-003  -1.2052032336765222E-002  -2.1297443044574565E-002
+   4.5223324288084449E-003  -2.1297443044574565E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 68 of atom 1
+  -0.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -1.2052032336765222E-002  -2.1297443044574565E-002  -2.0776909459662624E-002
+  -2.1297443044574565E-002  -1.2052032336765222E-002   2.0776909459662624E-002
+   4.5223324288084449E-003  -4.5223324288084449E-003  -1.5502955551804595E-003
+          1               In the unit cell, what is the index of neighbour 69 of atom 1
+  -0.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -1.5502955551804595E-003  -2.0776909459662624E-002  -2.0776909459662624E-002
+   4.5223324288084449E-003  -1.2052032336765222E-002   2.1297443044574565E-002
+   4.5223324288084449E-003   2.1297443044574565E-002  -1.2052032336765222E-002
+          1               In the unit cell, what is the index of neighbour 70 of atom 1
+   1.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -1.2052032336765222E-002   2.1297443044574565E-002   2.0776909459662624E-002
+   2.1297443044574565E-002  -1.2052032336765222E-002   2.0776909459662624E-002
+  -4.5223324288084449E-003  -4.5223324288084449E-003  -1.5502955551804595E-003
+          1               In the unit cell, what is the index of neighbour 71 of atom 1
+  -2.0000000000000000       -0.0000000000000000        1.0000000000000000     
+  -1.2052032336765222E-002  -2.1297443044574565E-002   2.0776909459662624E-002
+  -2.1297443044574565E-002  -1.2052032336765222E-002  -2.0776909459662624E-002
+  -4.5223324288084449E-003   4.5223324288084449E-003  -1.5502955551804595E-003
+          2               In the unit cell, what is the index of neighbour 72 of atom 1
+   1.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   5.2092689834302075E-003  -3.0207250947016889E-003  -2.5291610171598788E-003
+  -2.8355715371181766E-003  -4.3669973924435395E-003  -2.8355715371181766E-003
+  -2.5291610171598788E-003  -3.0207250947016889E-003   5.2092689834302075E-003
+          2               In the unit cell, what is the index of neighbour 73 of atom 1
+   1.0000000000000000       -2.0000000000000000        1.0000000000000000     
+   5.2092689834302075E-003   3.0207250947016889E-003  -2.5291610171598788E-003
+   2.8355715371181766E-003  -4.3669973924435395E-003   2.8355715371181766E-003
+  -2.5291610171598788E-003   3.0207250947016889E-003   5.2092689834302075E-003
+          2               In the unit cell, what is the index of neighbour 74 of atom 1
+  -2.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -4.3669973924435395E-003   2.8355715371181766E-003   2.8355715371181766E-003
+   3.0207250947016889E-003   5.2092689834302075E-003  -2.5291610171598788E-003
+   3.0207250947016889E-003  -2.5291610171598788E-003   5.2092689834302075E-003
+          2               In the unit cell, what is the index of neighbour 75 of atom 1
+  -1.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -4.3669973924435395E-003  -2.8355715371181766E-003  -2.8355715371181766E-003
+  -3.0207250947016889E-003   5.2092689834302075E-003  -2.5291610171598788E-003
+  -3.0207250947016889E-003  -2.5291610171598788E-003   5.2092689834302075E-003
+          2               In the unit cell, what is the index of neighbour 76 of atom 1
+   2.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   2.8901971097958566E-003   2.9676211883980972E-003   2.9676211883980972E-003
+   2.9676211883980972E-003   2.8901971097958566E-003  -2.9676211883980972E-003
+   2.9676211883980972E-003  -2.9676211883980972E-003   2.8901971097958566E-003
+          2               In the unit cell, what is the index of neighbour 77 of atom 1
+  -1.0000000000000000        2.0000000000000000       -1.0000000000000000     
+   2.8901971097958566E-003   2.9676211883980972E-003  -2.9676211883980972E-003
+   2.9676211883980972E-003   2.8901971097958566E-003   2.9676211883980972E-003
+  -2.9676211883980972E-003   2.9676211883980972E-003   2.8901971097958566E-003
+          2               In the unit cell, what is the index of neighbour 78 of atom 1
+  -1.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   2.8901971097958566E-003  -2.9676211883980972E-003  -2.9676211883980972E-003
+  -2.9676211883980972E-003   2.8901971097958566E-003  -2.9676211883980972E-003
+  -2.9676211883980972E-003  -2.9676211883980972E-003   2.8901971097958566E-003
+          2               In the unit cell, what is the index of neighbour 79 of atom 1
+   1.0000000000000000        1.0000000000000000       -2.0000000000000000     
+   5.2092689834302075E-003  -2.5291610171598788E-003   3.0207250947016889E-003
+  -2.5291610171598788E-003   5.2092689834302075E-003   3.0207250947016889E-003
+   2.8355715371181766E-003   2.8355715371181766E-003  -4.3669973924435395E-003
+          2               In the unit cell, what is the index of neighbour 80 of atom 1
+   1.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   5.2092689834302075E-003  -2.5291610171598788E-003  -3.0207250947016889E-003
+  -2.5291610171598788E-003   5.2092689834302075E-003  -3.0207250947016889E-003
+  -2.8355715371181766E-003  -2.8355715371181766E-003  -4.3669973924435395E-003
+          2               In the unit cell, what is the index of neighbour 81 of atom 1
+  -1.0000000000000000       -1.0000000000000000        2.0000000000000000     
+   2.8901971097958566E-003  -2.9676211883980972E-003   2.9676211883980972E-003
+  -2.9676211883980972E-003   2.8901971097958566E-003   2.9676211883980972E-003
+   2.9676211883980972E-003   2.9676211883980972E-003   2.8901971097958566E-003
+          2               In the unit cell, what is the index of neighbour 82 of atom 1
+  -1.0000000000000000       -2.0000000000000000        1.0000000000000000     
+   5.2092689834302075E-003   2.5291610171598788E-003  -3.0207250947016889E-003
+   2.5291610171598788E-003   5.2092689834302075E-003   3.0207250947016889E-003
+  -2.8355715371181766E-003   2.8355715371181766E-003  -4.3669973924435395E-003
+          2               In the unit cell, what is the index of neighbour 83 of atom 1
+   1.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+  -4.3669973924435395E-003  -2.8355715371181766E-003   2.8355715371181766E-003
+  -3.0207250947016889E-003   5.2092689834302075E-003   2.5291610171598788E-003
+   3.0207250947016889E-003   2.5291610171598788E-003   5.2092689834302075E-003
+          2               In the unit cell, what is the index of neighbour 84 of atom 1
+  -2.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   5.2092689834302075E-003   3.0207250947016889E-003   2.5291610171598788E-003
+   2.8355715371181766E-003  -4.3669973924435395E-003  -2.8355715371181766E-003
+   2.5291610171598788E-003  -3.0207250947016889E-003   5.2092689834302075E-003
+          2               In the unit cell, what is the index of neighbour 85 of atom 1
+  -1.0000000000000000        1.0000000000000000       -2.0000000000000000     
+   5.2092689834302075E-003  -3.0207250947016889E-003   2.5291610171598788E-003
+  -2.8355715371181766E-003  -4.3669973924435395E-003   2.8355715371181766E-003
+   2.5291610171598788E-003   3.0207250947016889E-003   5.2092689834302075E-003
+          2               In the unit cell, what is the index of neighbour 86 of atom 1
+  -2.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   5.2092689834302075E-003   2.5291610171598788E-003   3.0207250947016889E-003
+   2.5291610171598788E-003   5.2092689834302075E-003  -3.0207250947016889E-003
+   2.8355715371181766E-003  -2.8355715371181766E-003  -4.3669973924435395E-003
+          2               In the unit cell, what is the index of neighbour 87 of atom 1
+   1.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+  -4.3669973924435395E-003   2.8355715371181766E-003  -2.8355715371181766E-003
+   3.0207250947016889E-003   5.2092689834302075E-003   2.5291610171598788E-003
+  -3.0207250947016889E-003   2.5291610171598788E-003   5.2092689834302075E-003
+          1               In the unit cell, what is the index of neighbour 88 of atom 1
+  -2.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   9.1462348902698616E-004   1.0487834517027905E-002  -2.1518746841108799E-002
+   1.0487834517027905E-002   9.1462348902698616E-004   2.1518746841108799E-002
+   2.1518746841108799E-002  -2.1518746841108799E-002   7.1212431009950034E-002
+          1               In the unit cell, what is the index of neighbour 89 of atom 1
+   0.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   7.1212431009950034E-002  -2.1518746841108799E-002   2.1518746841108799E-002
+   2.1518746841108799E-002   9.1462348902698616E-004   1.0487834517027905E-002
+  -2.1518746841108799E-002   1.0487834517027905E-002   9.1462348902698616E-004
+          1               In the unit cell, what is the index of neighbour 90 of atom 1
+   0.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   9.1462348902698616E-004   2.1518746841108799E-002  -1.0487834517027905E-002
+  -2.1518746841108799E-002   7.1212431009950034E-002  -2.1518746841108799E-002
+  -1.0487834517027905E-002   2.1518746841108799E-002   9.1462348902698616E-004
+          1               In the unit cell, what is the index of neighbour 91 of atom 1
+   2.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   9.1462348902698616E-004   1.0487834517027905E-002   2.1518746841108799E-002
+   1.0487834517027905E-002   9.1462348902698616E-004  -2.1518746841108799E-002
+  -2.1518746841108799E-002   2.1518746841108799E-002   7.1212431009950034E-002
+          1               In the unit cell, what is the index of neighbour 92 of atom 1
+   0.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   9.1462348902698616E-004  -1.0487834517027905E-002   2.1518746841108799E-002
+  -1.0487834517027905E-002   9.1462348902698616E-004   2.1518746841108799E-002
+  -2.1518746841108799E-002  -2.1518746841108799E-002   7.1212431009950034E-002
+          1               In the unit cell, what is the index of neighbour 93 of atom 1
+  -0.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   9.1462348902698616E-004  -1.0487834517027905E-002  -2.1518746841108799E-002
+  -1.0487834517027905E-002   9.1462348902698616E-004  -2.1518746841108799E-002
+   2.1518746841108799E-002   2.1518746841108799E-002   7.1212431009950034E-002
+          1               In the unit cell, what is the index of neighbour 94 of atom 1
+   2.0000000000000000        0.0000000000000000       -0.0000000000000000     
+   7.1212431009950034E-002  -2.1518746841108799E-002  -2.1518746841108799E-002
+   2.1518746841108799E-002   9.1462348902698616E-004  -1.0487834517027905E-002
+   2.1518746841108799E-002  -1.0487834517027905E-002   9.1462348902698616E-004
+          1               In the unit cell, what is the index of neighbour 95 of atom 1
+  -2.0000000000000000       -0.0000000000000000        0.0000000000000000     
+   7.1212431009950034E-002   2.1518746841108799E-002   2.1518746841108799E-002
+  -2.1518746841108799E-002   9.1462348902698616E-004  -1.0487834517027905E-002
+  -2.1518746841108799E-002  -1.0487834517027905E-002   9.1462348902698616E-004
+          1               In the unit cell, what is the index of neighbour 96 of atom 1
+   2.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   9.1462348902698616E-004   2.1518746841108799E-002   1.0487834517027905E-002
+  -2.1518746841108799E-002   7.1212431009950034E-002   2.1518746841108799E-002
+   1.0487834517027905E-002  -2.1518746841108799E-002   9.1462348902698616E-004
+          1               In the unit cell, what is the index of neighbour 97 of atom 1
+  -2.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   9.1462348902698616E-004  -2.1518746841108799E-002   1.0487834517027905E-002
+   2.1518746841108799E-002   7.1212431009950034E-002  -2.1518746841108799E-002
+   1.0487834517027905E-002   2.1518746841108799E-002   9.1462348902698616E-004
+          1               In the unit cell, what is the index of neighbour 98 of atom 1
+  -0.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   7.1212431009950034E-002   2.1518746841108799E-002  -2.1518746841108799E-002
+  -2.1518746841108799E-002   9.1462348902698616E-004   1.0487834517027905E-002
+   2.1518746841108799E-002   1.0487834517027905E-002   9.1462348902698616E-004
+          1               In the unit cell, what is the index of neighbour 99 of atom 1
+  -0.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   9.1462348902698616E-004  -2.1518746841108799E-002  -1.0487834517027905E-002
+   2.1518746841108799E-002   7.1212431009950034E-002   2.1518746841108799E-002
+  -1.0487834517027905E-002  -2.1518746841108799E-002   9.1462348902698616E-004
+          2               In the unit cell, what is the index of neighbour 100 of atom 1
+  -2.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   2.1388851518277245E-003   8.7779512515273467E-003  -5.4104483154042348E-003
+   1.4801846862938241E-003   1.6271235737254017E-003   2.8732947279613581E-003
+   7.1367158622514890E-003   3.4221436094598132E-003  -4.0863090013100950E-003
+          2               In the unit cell, what is the index of neighbour 101 of atom 1
+  -1.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   2.1388851518277245E-003   5.4104483154042348E-003  -8.7779512515273467E-003
+  -7.1367158622514890E-003  -4.0863090013100950E-003   3.4221436094598132E-003
+  -1.4801846862938241E-003   2.8732947279613581E-003   1.6271235737254017E-003
+          2               In the unit cell, what is the index of neighbour 102 of atom 1
+   0.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -4.0863090013100950E-003  -7.1367158622514890E-003   3.4221436094598132E-003
+   5.4104483154042348E-003   2.1388851518277245E-003  -8.7779512515273467E-003
+   2.8732947279613581E-003  -1.4801846862938241E-003   1.6271235737254017E-003
+          2               In the unit cell, what is the index of neighbour 103 of atom 1
+  -0.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   1.6271235737254017E-003   1.4801846862938241E-003   2.8732947279613581E-003
+   8.7779512515273467E-003   2.1388851518277245E-003  -5.4104483154042348E-003
+   3.4221436094598132E-003   7.1367158622514890E-003  -4.0863090013100950E-003
+          2               In the unit cell, what is the index of neighbour 104 of atom 1
+  -2.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   2.1388851518277245E-003  -5.4104483154042348E-003   8.7779512515273467E-003
+   7.1367158622514890E-003  -4.0863090013100950E-003   3.4221436094598132E-003
+   1.4801846862938241E-003   2.8732947279613581E-003   1.6271235737254017E-003
+          2               In the unit cell, what is the index of neighbour 105 of atom 1
+  -1.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   2.1388851518277245E-003  -8.7779512515273467E-003   5.4104483154042348E-003
+  -1.4801846862938241E-003   1.6271235737254017E-003   2.8732947279613581E-003
+  -7.1367158622514890E-003   3.4221436094598132E-003  -4.0863090013100950E-003
+          2               In the unit cell, what is the index of neighbour 106 of atom 1
+   0.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   1.6271235737254017E-003   2.8732947279613581E-003   1.4801846862938241E-003
+   3.4221436094598132E-003  -4.0863090013100950E-003   7.1367158622514890E-003
+   8.7779512515273467E-003  -5.4104483154042348E-003   2.1388851518277245E-003
+          2               In the unit cell, what is the index of neighbour 107 of atom 1
+   2.0000000000000000       -1.0000000000000000        0.0000000000000000     
+   1.6271235737254017E-003  -1.4801846862938241E-003   2.8732947279613581E-003
+  -8.7779512515273467E-003   2.1388851518277245E-003   5.4104483154042348E-003
+   3.4221436094598132E-003  -7.1367158622514890E-003  -4.0863090013100950E-003
+          2               In the unit cell, what is the index of neighbour 108 of atom 1
+   0.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -4.0863090013100950E-003   3.4221436094598132E-003  -7.1367158622514890E-003
+   2.8732947279613581E-003   1.6271235737254017E-003  -1.4801846862938241E-003
+   5.4104483154042348E-003  -8.7779512515273467E-003   2.1388851518277245E-003
+          2               In the unit cell, what is the index of neighbour 109 of atom 1
+   2.0000000000000000       -2.0000000000000000        0.0000000000000000     
+  -4.0863090013100950E-003   7.1367158622514890E-003   3.4221436094598132E-003
+  -5.4104483154042348E-003   2.1388851518277245E-003   8.7779512515273467E-003
+   2.8732947279613581E-003   1.4801846862938241E-003   1.6271235737254017E-003
+          2               In the unit cell, what is the index of neighbour 110 of atom 1
+   2.0000000000000000        0.0000000000000000       -1.0000000000000000     
+   1.6271235737254017E-003   2.8732947279613581E-003  -1.4801846862938241E-003
+   3.4221436094598132E-003  -4.0863090013100950E-003  -7.1367158622514890E-003
+  -8.7779512515273467E-003   5.4104483154042348E-003   2.1388851518277245E-003
+          2               In the unit cell, what is the index of neighbour 111 of atom 1
+   2.0000000000000000        0.0000000000000000       -2.0000000000000000     
+  -4.0863090013100950E-003   3.4221436094598132E-003   7.1367158622514890E-003
+   2.8732947279613581E-003   1.6271235737254017E-003   1.4801846862938241E-003
+  -5.4104483154042348E-003   8.7779512515273467E-003   2.1388851518277245E-003
+          2               In the unit cell, what is the index of neighbour 112 of atom 1
+  -1.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   1.6271235737254017E-003  -2.8732947279613581E-003  -1.4801846862938241E-003
+  -3.4221436094598132E-003  -4.0863090013100950E-003   7.1367158622514890E-003
+  -8.7779512515273467E-003  -5.4104483154042348E-003   2.1388851518277245E-003
+          2               In the unit cell, what is the index of neighbour 113 of atom 1
+  -1.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   1.6271235737254017E-003  -1.4801846862938241E-003  -2.8732947279613581E-003
+  -8.7779512515273467E-003   2.1388851518277245E-003  -5.4104483154042348E-003
+  -3.4221436094598132E-003   7.1367158622514890E-003  -4.0863090013100950E-003
+          2               In the unit cell, what is the index of neighbour 114 of atom 1
+  -1.0000000000000000        0.0000000000000000       -2.0000000000000000     
+  -4.0863090013100950E-003  -7.1367158622514890E-003  -3.4221436094598132E-003
+   5.4104483154042348E-003   2.1388851518277245E-003   8.7779512515273467E-003
+  -2.8732947279613581E-003   1.4801846862938241E-003   1.6271235737254017E-003
+          2               In the unit cell, what is the index of neighbour 115 of atom 1
+   0.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   2.1388851518277245E-003   8.7779512515273467E-003   5.4104483154042348E-003
+   1.4801846862938241E-003   1.6271235737254017E-003  -2.8732947279613581E-003
+  -7.1367158622514890E-003  -3.4221436094598132E-003  -4.0863090013100950E-003
+          2               In the unit cell, what is the index of neighbour 116 of atom 1
+  -2.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -4.0863090013100950E-003  -3.4221436094598132E-003   7.1367158622514890E-003
+  -2.8732947279613581E-003   1.6271235737254017E-003  -1.4801846862938241E-003
+  -5.4104483154042348E-003  -8.7779512515273467E-003   2.1388851518277245E-003
+          2               In the unit cell, what is the index of neighbour 117 of atom 1
+   0.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   2.1388851518277245E-003   5.4104483154042348E-003   8.7779512515273467E-003
+  -7.1367158622514890E-003  -4.0863090013100950E-003  -3.4221436094598132E-003
+   1.4801846862938241E-003  -2.8732947279613581E-003   1.6271235737254017E-003
+          2               In the unit cell, what is the index of neighbour 118 of atom 1
+  -2.0000000000000000       -1.0000000000000000        0.0000000000000000     
+   1.6271235737254017E-003  -2.8732947279613581E-003   1.4801846862938241E-003
+  -3.4221436094598132E-003  -4.0863090013100950E-003  -7.1367158622514890E-003
+   8.7779512515273467E-003   5.4104483154042348E-003   2.1388851518277245E-003
+          2               In the unit cell, what is the index of neighbour 119 of atom 1
+   2.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   2.1388851518277245E-003  -8.7779512515273467E-003  -5.4104483154042348E-003
+  -1.4801846862938241E-003   1.6271235737254017E-003  -2.8732947279613581E-003
+   7.1367158622514890E-003  -3.4221436094598132E-003  -4.0863090013100950E-003
+          2               In the unit cell, what is the index of neighbour 120 of atom 1
+  -2.0000000000000000        0.0000000000000000       -1.0000000000000000     
+   1.6271235737254017E-003   1.4801846862938241E-003  -2.8732947279613581E-003
+   8.7779512515273467E-003   2.1388851518277245E-003   5.4104483154042348E-003
+  -3.4221436094598132E-003  -7.1367158622514890E-003  -4.0863090013100950E-003
+          2               In the unit cell, what is the index of neighbour 121 of atom 1
+  -1.0000000000000000       -2.0000000000000000        0.0000000000000000     
+  -4.0863090013100950E-003  -3.4221436094598132E-003  -7.1367158622514890E-003
+  -2.8732947279613581E-003   1.6271235737254017E-003   1.4801846862938241E-003
+   5.4104483154042348E-003   8.7779512515273467E-003   2.1388851518277245E-003
+          2               In the unit cell, what is the index of neighbour 122 of atom 1
+   2.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   2.1388851518277245E-003  -5.4104483154042348E-003  -8.7779512515273467E-003
+   7.1367158622514890E-003  -4.0863090013100950E-003  -3.4221436094598132E-003
+  -1.4801846862938241E-003  -2.8732947279613581E-003   1.6271235737254017E-003
+          2               In the unit cell, what is the index of neighbour 123 of atom 1
+  -2.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -4.0863090013100950E-003   7.1367158622514890E-003  -3.4221436094598132E-003
+  -5.4104483154042348E-003   2.1388851518277245E-003  -8.7779512515273467E-003
+  -2.8732947279613581E-003  -1.4801846862938241E-003   1.6271235737254017E-003
+          1               In the unit cell, what is the index of neighbour 124 of atom 1
+  -1.0000000000000000        2.0000000000000000       -2.0000000000000000     
+  -4.4046993507572954E-003  -2.2598402332079121E-003   5.8373965314792561E-004
+   2.2598402332079121E-003  -2.7874765863910715E-004  -1.5770697479212876E-003
+  -5.8373965314792561E-004  -1.5770697479212876E-003  -6.0944451740992701E-003
+          1               In the unit cell, what is the index of neighbour 125 of atom 1
+   1.0000000000000000       -2.0000000000000000        2.0000000000000000     
+  -4.4046993507572954E-003   2.2598402332079121E-003  -5.8373965314792561E-004
+  -2.2598402332079121E-003  -2.7874765863910715E-004  -1.5770697479212876E-003
+   5.8373965314792561E-004  -1.5770697479212876E-003  -6.0944451740992701E-003
+          1               In the unit cell, what is the index of neighbour 126 of atom 1
+   2.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -4.4046993507572954E-003  -2.2598402332079121E-003  -5.8373965314792561E-004
+   2.2598402332079121E-003  -2.7874765863910715E-004   1.5770697479212876E-003
+   5.8373965314792561E-004   1.5770697479212876E-003  -6.0944451740992701E-003
+          1               In the unit cell, what is the index of neighbour 127 of atom 1
+   1.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+  -2.7874765863910715E-004   1.5770697479212876E-003  -2.2598402332079121E-003
+   1.5770697479212876E-003  -6.0944451740992701E-003  -5.8373965314792561E-004
+   2.2598402332079121E-003   5.8373965314792561E-004  -4.4046993507572954E-003
+          1               In the unit cell, what is the index of neighbour 128 of atom 1
+  -2.0000000000000000        2.0000000000000000        1.0000000000000000     
+  -2.7874765863910715E-004  -1.5770697479212876E-003  -2.2598402332079121E-003
+  -1.5770697479212876E-003  -6.0944451740992701E-003   5.8373965314792561E-004
+   2.2598402332079121E-003  -5.8373965314792561E-004  -4.4046993507572954E-003
+          1               In the unit cell, what is the index of neighbour 129 of atom 1
+  -2.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -4.4046993507572954E-003   5.8373965314792561E-004   2.2598402332079121E-003
+  -5.8373965314792561E-004  -6.0944451740992701E-003   1.5770697479212876E-003
+  -2.2598402332079121E-003   1.5770697479212876E-003  -2.7874765863910715E-004
+          1               In the unit cell, what is the index of neighbour 130 of atom 1
+  -1.0000000000000000        2.0000000000000000        1.0000000000000000     
+  -2.7874765863910715E-004   2.2598402332079121E-003   1.5770697479212876E-003
+  -2.2598402332079121E-003  -4.4046993507572954E-003  -5.8373965314792561E-004
+   1.5770697479212876E-003   5.8373965314792561E-004  -6.0944451740992701E-003
+          1               In the unit cell, what is the index of neighbour 131 of atom 1
+   2.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+  -2.7874765863910715E-004  -1.5770697479212876E-003   2.2598402332079121E-003
+  -1.5770697479212876E-003  -6.0944451740992701E-003  -5.8373965314792561E-004
+  -2.2598402332079121E-003   5.8373965314792561E-004  -4.4046993507572954E-003
+          1               In the unit cell, what is the index of neighbour 132 of atom 1
+   2.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -6.0944451740992701E-003  -1.5770697479212876E-003   5.8373965314792561E-004
+  -1.5770697479212876E-003  -2.7874765863910715E-004  -2.2598402332079121E-003
+  -5.8373965314792561E-004   2.2598402332079121E-003  -4.4046993507572954E-003
+          1               In the unit cell, what is the index of neighbour 133 of atom 1
+   1.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+  -2.7874765863910715E-004  -2.2598402332079121E-003   1.5770697479212876E-003
+   2.2598402332079121E-003  -4.4046993507572954E-003   5.8373965314792561E-004
+   1.5770697479212876E-003  -5.8373965314792561E-004  -6.0944451740992701E-003
+          1               In the unit cell, what is the index of neighbour 134 of atom 1
+  -2.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -6.0944451740992701E-003  -1.5770697479212876E-003  -5.8373965314792561E-004
+  -1.5770697479212876E-003  -2.7874765863910715E-004   2.2598402332079121E-003
+   5.8373965314792561E-004  -2.2598402332079121E-003  -4.4046993507572954E-003
+          1               In the unit cell, what is the index of neighbour 135 of atom 1
+  -1.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -6.0944451740992701E-003   1.5770697479212876E-003  -5.8373965314792561E-004
+   1.5770697479212876E-003  -2.7874765863910715E-004  -2.2598402332079121E-003
+   5.8373965314792561E-004   2.2598402332079121E-003  -4.4046993507572954E-003
+          1               In the unit cell, what is the index of neighbour 136 of atom 1
+   2.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -4.4046993507572954E-003  -5.8373965314792561E-004  -2.2598402332079121E-003
+   5.8373965314792561E-004  -6.0944451740992701E-003   1.5770697479212876E-003
+   2.2598402332079121E-003   1.5770697479212876E-003  -2.7874765863910715E-004
+          1               In the unit cell, what is the index of neighbour 137 of atom 1
+  -1.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -6.0944451740992701E-003  -5.8373965314792561E-004   1.5770697479212876E-003
+   5.8373965314792561E-004  -4.4046993507572954E-003   2.2598402332079121E-003
+   1.5770697479212876E-003  -2.2598402332079121E-003  -2.7874765863910715E-004
+          1               In the unit cell, what is the index of neighbour 138 of atom 1
+  -1.0000000000000000        1.0000000000000000        2.0000000000000000     
+  -2.7874765863910715E-004   1.5770697479212876E-003   2.2598402332079121E-003
+   1.5770697479212876E-003  -6.0944451740992701E-003   5.8373965314792561E-004
+  -2.2598402332079121E-003  -5.8373965314792561E-004  -4.4046993507572954E-003
+          1               In the unit cell, what is the index of neighbour 139 of atom 1
+   2.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -6.0944451740992701E-003   5.8373965314792561E-004  -1.5770697479212876E-003
+  -5.8373965314792561E-004  -4.4046993507572954E-003   2.2598402332079121E-003
+  -1.5770697479212876E-003  -2.2598402332079121E-003  -2.7874765863910715E-004
+          1               In the unit cell, what is the index of neighbour 140 of atom 1
+   1.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -6.0944451740992701E-003   1.5770697479212876E-003   5.8373965314792561E-004
+   1.5770697479212876E-003  -2.7874765863910715E-004   2.2598402332079121E-003
+  -5.8373965314792561E-004  -2.2598402332079121E-003  -4.4046993507572954E-003
+          1               In the unit cell, what is the index of neighbour 141 of atom 1
+  -2.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -6.0944451740992701E-003  -5.8373965314792561E-004  -1.5770697479212876E-003
+   5.8373965314792561E-004  -4.4046993507572954E-003  -2.2598402332079121E-003
+  -1.5770697479212876E-003   2.2598402332079121E-003  -2.7874765863910715E-004
+          1               In the unit cell, what is the index of neighbour 142 of atom 1
+   1.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -6.0944451740992701E-003   5.8373965314792561E-004   1.5770697479212876E-003
+  -5.8373965314792561E-004  -4.4046993507572954E-003  -2.2598402332079121E-003
+   1.5770697479212876E-003   2.2598402332079121E-003  -2.7874765863910715E-004
+          1               In the unit cell, what is the index of neighbour 143 of atom 1
+  -2.0000000000000000        1.0000000000000000        2.0000000000000000     
+  -2.7874765863910715E-004  -2.2598402332079121E-003  -1.5770697479212876E-003
+   2.2598402332079121E-003  -4.4046993507572954E-003  -5.8373965314792561E-004
+  -1.5770697479212876E-003   5.8373965314792561E-004  -6.0944451740992701E-003
+          1               In the unit cell, what is the index of neighbour 144 of atom 1
+   1.0000000000000000        2.0000000000000000       -2.0000000000000000     
+  -4.4046993507572954E-003  -5.8373965314792561E-004   2.2598402332079121E-003
+   5.8373965314792561E-004  -6.0944451740992701E-003  -1.5770697479212876E-003
+  -2.2598402332079121E-003  -1.5770697479212876E-003  -2.7874765863910715E-004
+          1               In the unit cell, what is the index of neighbour 145 of atom 1
+   2.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+  -2.7874765863910715E-004   2.2598402332079121E-003  -1.5770697479212876E-003
+  -2.2598402332079121E-003  -4.4046993507572954E-003   5.8373965314792561E-004
+  -1.5770697479212876E-003  -5.8373965314792561E-004  -6.0944451740992701E-003
+          1               In the unit cell, what is the index of neighbour 146 of atom 1
+  -2.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -4.4046993507572954E-003   2.2598402332079121E-003   5.8373965314792561E-004
+  -2.2598402332079121E-003  -2.7874765863910715E-004   1.5770697479212876E-003
+  -5.8373965314792561E-004   1.5770697479212876E-003  -6.0944451740992701E-003
+          1               In the unit cell, what is the index of neighbour 147 of atom 1
+  -1.0000000000000000       -2.0000000000000000        2.0000000000000000     
+  -4.4046993507572954E-003   5.8373965314792561E-004  -2.2598402332079121E-003
+  -5.8373965314792561E-004  -6.0944451740992701E-003  -1.5770697479212876E-003
+   2.2598402332079121E-003  -1.5770697479212876E-003  -2.7874765863910715E-004
+          2               In the unit cell, what is the index of neighbour 148 of atom 1
+   1.0000000000000000        1.0000000000000000       -3.0000000000000000     
+   3.5629814629903485E-003  -6.5787579489356013E-003  -6.2200311654741752E-003
+  -6.5787579489356013E-003   3.5629814629903485E-003  -6.2200311654741752E-003
+   1.1138893391233972E-003   1.1138893391233972E-003   6.4391510748031805E-004
+          2               In the unit cell, what is the index of neighbour 149 of atom 1
+   1.0000000000000000       -0.0000000000000000        1.0000000000000000     
+   3.5629814629903485E-003   6.2200311654741752E-003  -6.5787579489356013E-003
+  -1.1138893391233972E-003   6.4391510748031805E-004  -1.1138893391233972E-003
+  -6.5787579489356013E-003   6.2200311654741752E-003   3.5629814629903485E-003
+          2               In the unit cell, what is the index of neighbour 150 of atom 1
+   0.0000000000000000        1.0000000000000000        1.0000000000000000     
+   6.4391510748031805E-004  -1.1138893391233972E-003  -1.1138893391233972E-003
+   6.2200311654741752E-003   3.5629814629903485E-003  -6.5787579489356013E-003
+   6.2200311654741752E-003  -6.5787579489356013E-003   3.5629814629903485E-003
+          2               In the unit cell, what is the index of neighbour 151 of atom 1
+   1.0000000000000000        1.0000000000000000       -0.0000000000000000     
+   3.5629814629903485E-003  -6.5787579489356013E-003   6.2200311654741752E-003
+  -6.5787579489356013E-003   3.5629814629903485E-003   6.2200311654741752E-003
+  -1.1138893391233972E-003  -1.1138893391233972E-003   6.4391510748031805E-004
+          2               In the unit cell, what is the index of neighbour 152 of atom 1
+  -3.0000000000000000        1.0000000000000000        0.0000000000000000     
+   3.5629814629903485E-003  -6.2200311654741752E-003   6.5787579489356013E-003
+   1.1138893391233972E-003   6.4391510748031805E-004  -1.1138893391233972E-003
+   6.5787579489356013E-003   6.2200311654741752E-003   3.5629814629903485E-003
+          2               In the unit cell, what is the index of neighbour 153 of atom 1
+  -0.0000000000000000        1.0000000000000000       -3.0000000000000000     
+   3.5629814629903485E-003   6.2200311654741752E-003   6.5787579489356013E-003
+  -1.1138893391233972E-003   6.4391510748031805E-004   1.1138893391233972E-003
+   6.5787579489356013E-003  -6.2200311654741752E-003   3.5629814629903485E-003
+          2               In the unit cell, what is the index of neighbour 154 of atom 1
+  -3.0000000000000000        1.0000000000000000        1.0000000000000000     
+   6.4391510748031805E-004   1.1138893391233972E-003   1.1138893391233972E-003
+  -6.2200311654741752E-003   3.5629814629903485E-003  -6.5787579489356013E-003
+  -6.2200311654741752E-003  -6.5787579489356013E-003   3.5629814629903485E-003
+          2               In the unit cell, what is the index of neighbour 155 of atom 1
+   0.0000000000000000       -3.0000000000000000        1.0000000000000000     
+   3.5629814629903485E-003   6.5787579489356013E-003   6.2200311654741752E-003
+   6.5787579489356013E-003   3.5629814629903485E-003  -6.2200311654741752E-003
+  -1.1138893391233972E-003   1.1138893391233972E-003   6.4391510748031805E-004
+          2               In the unit cell, what is the index of neighbour 156 of atom 1
+  -3.0000000000000000        0.0000000000000000        1.0000000000000000     
+   3.5629814629903485E-003   6.5787579489356013E-003  -6.2200311654741752E-003
+   6.5787579489356013E-003   3.5629814629903485E-003   6.2200311654741752E-003
+   1.1138893391233972E-003  -1.1138893391233972E-003   6.4391510748031805E-004
+          2               In the unit cell, what is the index of neighbour 157 of atom 1
+   1.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+   6.4391510748031805E-004  -1.1138893391233972E-003   1.1138893391233972E-003
+   6.2200311654741752E-003   3.5629814629903485E-003   6.5787579489356013E-003
+  -6.2200311654741752E-003   6.5787579489356013E-003   3.5629814629903485E-003
+          2               In the unit cell, what is the index of neighbour 158 of atom 1
+   1.0000000000000000       -3.0000000000000000        1.0000000000000000     
+   3.5629814629903485E-003  -6.2200311654741752E-003  -6.5787579489356013E-003
+   1.1138893391233972E-003   6.4391510748031805E-004   1.1138893391233972E-003
+  -6.5787579489356013E-003  -6.2200311654741752E-003   3.5629814629903485E-003
+          2               In the unit cell, what is the index of neighbour 159 of atom 1
+   1.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+   6.4391510748031805E-004   1.1138893391233972E-003  -1.1138893391233972E-003
+  -6.2200311654741752E-003   3.5629814629903485E-003   6.5787579489356013E-003
+   6.2200311654741752E-003   6.5787579489356013E-003   3.5629814629903485E-003
+          1               In the unit cell, what is the index of neighbour 160 of atom 1
+   1.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -2.9538551429558429E-003   1.5868132707306162E-003   1.5868132707306162E-003
+   1.5868132707306162E-003  -2.9538551429558429E-003   1.5868132707306162E-003
+   1.5868132707306162E-003   1.5868132707306162E-003  -2.9538551429558429E-003
+          1               In the unit cell, what is the index of neighbour 161 of atom 1
+   1.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -2.9538551429558429E-003   1.5868132707306162E-003  -1.5868132707306162E-003
+   1.5868132707306162E-003  -2.9538551429558429E-003  -1.5868132707306162E-003
+  -1.5868132707306162E-003  -1.5868132707306162E-003  -2.9538551429558429E-003
+          1               In the unit cell, what is the index of neighbour 162 of atom 1
+  -1.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -2.9538551429558429E-003   1.5868132707306162E-003  -1.5868132707306162E-003
+   1.5868132707306162E-003  -2.9538551429558429E-003  -1.5868132707306162E-003
+  -1.5868132707306162E-003  -1.5868132707306162E-003  -2.9538551429558429E-003
+          1               In the unit cell, what is the index of neighbour 163 of atom 1
+  -1.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -2.9538551429558429E-003   1.5868132707306162E-003   1.5868132707306162E-003
+   1.5868132707306162E-003  -2.9538551429558429E-003   1.5868132707306162E-003
+   1.5868132707306162E-003   1.5868132707306162E-003  -2.9538551429558429E-003
+          1               In the unit cell, what is the index of neighbour 164 of atom 1
+   3.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -2.9538551429558429E-003  -1.5868132707306162E-003  -1.5868132707306162E-003
+  -1.5868132707306162E-003  -2.9538551429558429E-003   1.5868132707306162E-003
+  -1.5868132707306162E-003   1.5868132707306162E-003  -2.9538551429558429E-003
+          1               In the unit cell, what is the index of neighbour 165 of atom 1
+   1.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -2.9538551429558429E-003  -1.5868132707306162E-003   1.5868132707306162E-003
+  -1.5868132707306162E-003  -2.9538551429558429E-003  -1.5868132707306162E-003
+   1.5868132707306162E-003  -1.5868132707306162E-003  -2.9538551429558429E-003
+          1               In the unit cell, what is the index of neighbour 166 of atom 1
+  -1.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -2.9538551429558429E-003  -1.5868132707306162E-003   1.5868132707306162E-003
+  -1.5868132707306162E-003  -2.9538551429558429E-003  -1.5868132707306162E-003
+   1.5868132707306162E-003  -1.5868132707306162E-003  -2.9538551429558429E-003
+          1               In the unit cell, what is the index of neighbour 167 of atom 1
+  -3.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -2.9538551429558429E-003  -1.5868132707306162E-003  -1.5868132707306162E-003
+  -1.5868132707306162E-003  -2.9538551429558429E-003   1.5868132707306162E-003
+  -1.5868132707306162E-003   1.5868132707306162E-003  -2.9538551429558429E-003
+          2               In the unit cell, what is the index of neighbour 168 of atom 1
+   0.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   4.3854706648451727E-003   6.8891174700067394E-003  -6.8772259376506618E-003
+   6.8891174700067394E-003   4.3854706648451727E-003  -6.8772259376506618E-003
+   1.9002158800210271E-002   1.9002158800210271E-002  -2.1158603208569285E-002
+          2               In the unit cell, what is the index of neighbour 169 of atom 1
+   2.0000000000000000        0.0000000000000000       -0.0000000000000000     
+  -2.1158603208569285E-002   1.9002158800210271E-002   1.9002158800210271E-002
+  -6.8772259376506618E-003   4.3854706648451727E-003   6.8891174700067394E-003
+  -6.8772259376506618E-003   6.8891174700067394E-003   4.3854706648451727E-003
+          2               In the unit cell, what is the index of neighbour 170 of atom 1
+   0.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   4.3854706648451727E-003  -6.8772259376506618E-003   6.8891174700067394E-003
+   1.9002158800210271E-002  -2.1158603208569285E-002   1.9002158800210271E-002
+   6.8891174700067394E-003  -6.8772259376506618E-003   4.3854706648451727E-003
+          2               In the unit cell, what is the index of neighbour 171 of atom 1
+  -3.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   4.3854706648451727E-003  -6.8891174700067394E-003   6.8772259376506618E-003
+  -6.8891174700067394E-003   4.3854706648451727E-003  -6.8772259376506618E-003
+  -1.9002158800210271E-002   1.9002158800210271E-002  -2.1158603208569285E-002
+          2               In the unit cell, what is the index of neighbour 172 of atom 1
+   1.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+  -2.0165010098864063E-003  -4.6520853614014633E-005  -4.6520853614014633E-005
+  -8.1809809633612252E-004   1.6092306605450092E-003   1.2640982468238534E-003
+  -8.1809809633612252E-004   1.2640982468238534E-003   1.6092306605450092E-003
+          2               In the unit cell, what is the index of neighbour 173 of atom 1
+  -0.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -2.1158603208569285E-002   1.9002158800210271E-002  -1.9002158800210271E-002
+  -6.8772259376506618E-003   4.3854706648451727E-003  -6.8891174700067394E-003
+   6.8772259376506618E-003  -6.8891174700067394E-003   4.3854706648451727E-003
+          2               In the unit cell, what is the index of neighbour 174 of atom 1
+   2.0000000000000000        1.0000000000000000       -2.0000000000000000     
+   1.6092306605450092E-003  -1.2640982468238534E-003   8.1809809633612252E-004
+  -1.2640982468238534E-003   1.6092306605450092E-003  -8.1809809633612252E-004
+   4.6520853614014633E-005  -4.6520853614014633E-005  -2.0165010098864063E-003
+          2               In the unit cell, what is the index of neighbour 175 of atom 1
+   2.0000000000000000       -2.0000000000000000        1.0000000000000000     
+   1.6092306605450092E-003   8.1809809633612252E-004  -1.2640982468238534E-003
+   4.6520853614014633E-005  -2.0165010098864063E-003  -4.6520853614014633E-005
+  -1.2640982468238534E-003  -8.1809809633612252E-004   1.6092306605450092E-003
+          2               In the unit cell, what is the index of neighbour 176 of atom 1
+  -3.0000000000000000        0.0000000000000000        2.0000000000000000     
+   4.3854706648451727E-003   6.8772259376506618E-003  -6.8891174700067394E-003
+  -1.9002158800210271E-002  -2.1158603208569285E-002   1.9002158800210271E-002
+  -6.8891174700067394E-003  -6.8772259376506618E-003   4.3854706648451727E-003
+          2               In the unit cell, what is the index of neighbour 177 of atom 1
+   0.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -2.1158603208569285E-002  -1.9002158800210271E-002   1.9002158800210271E-002
+   6.8772259376506618E-003   4.3854706648451727E-003  -6.8891174700067394E-003
+  -6.8772259376506618E-003  -6.8891174700067394E-003   4.3854706648451727E-003
+          2               In the unit cell, what is the index of neighbour 178 of atom 1
+   2.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+   4.3854706648451727E-003  -6.8891174700067394E-003  -6.8772259376506618E-003
+  -6.8891174700067394E-003   4.3854706648451727E-003   6.8772259376506618E-003
+   1.9002158800210271E-002  -1.9002158800210271E-002  -2.1158603208569285E-002
+          2               In the unit cell, what is the index of neighbour 179 of atom 1
+   1.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   1.6092306605450092E-003  -1.2640982468238534E-003  -8.1809809633612252E-004
+  -1.2640982468238534E-003   1.6092306605450092E-003   8.1809809633612252E-004
+  -4.6520853614014633E-005   4.6520853614014633E-005  -2.0165010098864063E-003
+          2               In the unit cell, what is the index of neighbour 180 of atom 1
+  -3.0000000000000000        0.0000000000000000       -0.0000000000000000     
+  -2.1158603208569285E-002  -1.9002158800210271E-002  -1.9002158800210271E-002
+   6.8772259376506618E-003   4.3854706648451727E-003   6.8891174700067394E-003
+   6.8772259376506618E-003   6.8891174700067394E-003   4.3854706648451727E-003
+          2               In the unit cell, what is the index of neighbour 181 of atom 1
+   1.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   1.6092306605450092E-003  -8.1809809633612252E-004  -1.2640982468238534E-003
+  -4.6520853614014633E-005  -2.0165010098864063E-003   4.6520853614014633E-005
+  -1.2640982468238534E-003   8.1809809633612252E-004   1.6092306605450092E-003
+          2               In the unit cell, what is the index of neighbour 182 of atom 1
+   2.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+  -2.0165010098864063E-003   4.6520853614014633E-005   4.6520853614014633E-005
+   8.1809809633612252E-004   1.6092306605450092E-003   1.2640982468238534E-003
+   8.1809809633612252E-004   1.2640982468238534E-003   1.6092306605450092E-003
+          2               In the unit cell, what is the index of neighbour 183 of atom 1
+   0.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+   4.3854706648451727E-003   6.8891174700067394E-003   6.8772259376506618E-003
+   6.8891174700067394E-003   4.3854706648451727E-003   6.8772259376506618E-003
+  -1.9002158800210271E-002  -1.9002158800210271E-002  -2.1158603208569285E-002
+          2               In the unit cell, what is the index of neighbour 184 of atom 1
+   2.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+   4.3854706648451727E-003  -6.8772259376506618E-003  -6.8891174700067394E-003
+   1.9002158800210271E-002  -2.1158603208569285E-002  -1.9002158800210271E-002
+  -6.8891174700067394E-003   6.8772259376506618E-003   4.3854706648451727E-003
+          2               In the unit cell, what is the index of neighbour 185 of atom 1
+  -2.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   1.6092306605450092E-003   1.2640982468238534E-003   8.1809809633612252E-004
+   1.2640982468238534E-003   1.6092306605450092E-003   8.1809809633612252E-004
+   4.6520853614014633E-005   4.6520853614014633E-005  -2.0165010098864063E-003
+          2               In the unit cell, what is the index of neighbour 186 of atom 1
+  -2.0000000000000000       -2.0000000000000000        1.0000000000000000     
+   1.6092306605450092E-003   1.2640982468238534E-003  -8.1809809633612252E-004
+   1.2640982468238534E-003   1.6092306605450092E-003  -8.1809809633612252E-004
+  -4.6520853614014633E-005  -4.6520853614014633E-005  -2.0165010098864063E-003
+          2               In the unit cell, what is the index of neighbour 187 of atom 1
+  -2.0000000000000000        1.0000000000000000       -2.0000000000000000     
+   1.6092306605450092E-003  -8.1809809633612252E-004   1.2640982468238534E-003
+  -4.6520853614014633E-005  -2.0165010098864063E-003  -4.6520853614014633E-005
+   1.2640982468238534E-003  -8.1809809633612252E-004   1.6092306605450092E-003
+          2               In the unit cell, what is the index of neighbour 188 of atom 1
+   0.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+   4.3854706648451727E-003   6.8772259376506618E-003   6.8891174700067394E-003
+  -1.9002158800210271E-002  -2.1158603208569285E-002  -1.9002158800210271E-002
+   6.8891174700067394E-003   6.8772259376506618E-003   4.3854706648451727E-003
+          2               In the unit cell, what is the index of neighbour 189 of atom 1
+  -2.0000000000000000        1.0000000000000000        2.0000000000000000     
+  -2.0165010098864063E-003  -4.6520853614014633E-005   4.6520853614014633E-005
+  -8.1809809633612252E-004   1.6092306605450092E-003  -1.2640982468238534E-003
+   8.1809809633612252E-004  -1.2640982468238534E-003   1.6092306605450092E-003
+          2               In the unit cell, what is the index of neighbour 190 of atom 1
+  -2.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   1.6092306605450092E-003   8.1809809633612252E-004   1.2640982468238534E-003
+   4.6520853614014633E-005  -2.0165010098864063E-003   4.6520853614014633E-005
+   1.2640982468238534E-003   8.1809809633612252E-004   1.6092306605450092E-003
+          2               In the unit cell, what is the index of neighbour 191 of atom 1
+  -2.0000000000000000        2.0000000000000000        1.0000000000000000     
+  -2.0165010098864063E-003   4.6520853614014633E-005  -4.6520853614014633E-005
+   8.1809809633612252E-004   1.6092306605450092E-003  -1.2640982468238534E-003
+  -8.1809809633612252E-004  -1.2640982468238534E-003   1.6092306605450092E-003
+          1               In the unit cell, what is the index of neighbour 192 of atom 1
+   3.0000000000000000       -2.0000000000000000        0.0000000000000000     
+  -8.1269583317516894E-004   1.4312478126903215E-005  -5.5004368218154994E-003
+   5.0389951076254564E-003  -1.0805641973661289E-003  -7.8488229344704941E-003
+  -7.3357488242863549E-003   9.0843176681158701E-004  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 193 of atom 1
+   1.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -1.0805641973661289E-003  -9.0843176681158701E-004  -1.4312478126903215E-005
+   7.8488229344704941E-003  -1.0956048401782499E-003  -5.5004368218154994E-003
+  -5.0389951076254564E-003  -7.3357488242863549E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 194 of atom 1
+  -1.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -1.0956048401782499E-003  -9.0843176681158701E-004   7.3357488242863549E-003
+   7.8488229344704941E-003  -1.0805641973661289E-003   5.0389951076254564E-003
+   5.5004368218154994E-003   1.4312478126903215E-005  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 195 of atom 1
+  -3.0000000000000000        0.0000000000000000        1.0000000000000000     
+  -1.0956048401782499E-003  -5.5004368218154994E-003   7.8488229344704941E-003
+  -7.3357488242863549E-003  -8.1269583317516894E-004  -5.0389951076254564E-003
+  -9.0843176681158701E-004  -1.4312478126903215E-005  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 196 of atom 1
+  -1.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -1.0805641973661289E-003  -5.0389951076254564E-003   7.8488229344704941E-003
+  -1.4312478126903215E-005  -8.1269583317516894E-004  -5.5004368218154994E-003
+  -9.0843176681158701E-004  -7.3357488242863549E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 197 of atom 1
+   1.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -1.0956048401782499E-003   7.8488229344704941E-003   5.5004368218154994E-003
+  -9.0843176681158701E-004  -1.0805641973661289E-003   1.4312478126903215E-005
+   7.3357488242863549E-003   5.0389951076254564E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 198 of atom 1
+  -3.0000000000000000        0.0000000000000000        2.0000000000000000     
+  -8.1269583317516894E-004  -7.3357488242863549E-003   5.0389951076254564E-003
+  -5.5004368218154994E-003  -1.0956048401782499E-003  -7.8488229344704941E-003
+   1.4312478126903215E-005   9.0843176681158701E-004  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 199 of atom 1
+  -0.0000000000000000        1.0000000000000000        2.0000000000000000     
+  -1.0805641973661289E-003  -1.4312478126903215E-005   9.0843176681158701E-004
+  -5.0389951076254564E-003  -8.1269583317516894E-004   7.3357488242863549E-003
+  -7.8488229344704941E-003   5.5004368218154994E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 200 of atom 1
+  -0.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -8.1269583317516894E-004  -5.0389951076254564E-003  -7.3357488242863549E-003
+  -1.4312478126903215E-005  -1.0805641973661289E-003  -9.0843176681158701E-004
+  -5.5004368218154994E-003   7.8488229344704941E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 201 of atom 1
+  -2.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -1.0805641973661289E-003  -7.8488229344704941E-003   5.0389951076254564E-003
+   9.0843176681158701E-004  -1.0956048401782499E-003  -7.3357488242863549E-003
+   1.4312478126903215E-005  -5.5004368218154994E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 202 of atom 1
+  -0.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -1.0956048401782499E-003  -7.8488229344704941E-003  -5.5004368218154994E-003
+   9.0843176681158701E-004  -1.0805641973661289E-003   1.4312478126903215E-005
+  -7.3357488242863549E-003   5.0389951076254564E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 203 of atom 1
+  -0.0000000000000000        2.0000000000000000        1.0000000000000000     
+  -1.0805641973661289E-003   9.0843176681158701E-004  -1.4312478126903215E-005
+  -7.8488229344704941E-003  -1.0956048401782499E-003   5.5004368218154994E-003
+  -5.0389951076254564E-003   7.3357488242863549E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 204 of atom 1
+  -0.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -1.0956048401782499E-003  -7.3357488242863549E-003   9.0843176681158701E-004
+  -5.5004368218154994E-003  -8.1269583317516894E-004   1.4312478126903215E-005
+  -7.8488229344704941E-003   5.0389951076254564E-003  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 205 of atom 1
+  -0.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -8.1269583317516894E-004  -5.5004368218154994E-003  -1.4312478126903215E-005
+  -7.3357488242863549E-003  -1.0956048401782499E-003  -9.0843176681158701E-004
+  -5.0389951076254564E-003   7.8488229344704941E-003  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 206 of atom 1
+   2.0000000000000000        1.0000000000000000       -0.0000000000000000     
+  -1.0956048401782499E-003   5.5004368218154994E-003  -7.8488229344704941E-003
+   7.3357488242863549E-003  -8.1269583317516894E-004  -5.0389951076254564E-003
+   9.0843176681158701E-004  -1.4312478126903215E-005  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 207 of atom 1
+   1.0000000000000000        2.0000000000000000       -0.0000000000000000     
+  -8.1269583317516894E-004   7.3357488242863549E-003  -5.0389951076254564E-003
+   5.5004368218154994E-003  -1.0956048401782499E-003  -7.8488229344704941E-003
+  -1.4312478126903215E-005   9.0843176681158701E-004  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 208 of atom 1
+   2.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -8.1269583317516894E-004   7.3357488242863549E-003   5.0389951076254564E-003
+   5.5004368218154994E-003  -1.0956048401782499E-003   7.8488229344704941E-003
+   1.4312478126903215E-005  -9.0843176681158701E-004  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 209 of atom 1
+   2.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -1.0805641973661289E-003   1.4312478126903215E-005   9.0843176681158701E-004
+   5.0389951076254564E-003  -8.1269583317516894E-004  -7.3357488242863549E-003
+  -7.8488229344704941E-003  -5.5004368218154994E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 210 of atom 1
+   2.0000000000000000       -0.0000000000000000        1.0000000000000000     
+  -1.0956048401782499E-003  -7.8488229344704941E-003   5.5004368218154994E-003
+   9.0843176681158701E-004  -1.0805641973661289E-003  -1.4312478126903215E-005
+   7.3357488242863549E-003  -5.0389951076254564E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 211 of atom 1
+  -2.0000000000000000        0.0000000000000000       -1.0000000000000000     
+  -1.0956048401782499E-003   9.0843176681158701E-004   7.3357488242863549E-003
+  -7.8488229344704941E-003  -1.0805641973661289E-003  -5.0389951076254564E-003
+   5.5004368218154994E-003  -1.4312478126903215E-005  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 212 of atom 1
+  -2.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -1.0805641973661289E-003   5.0389951076254564E-003  -7.8488229344704941E-003
+   1.4312478126903215E-005  -8.1269583317516894E-004  -5.5004368218154994E-003
+   9.0843176681158701E-004  -7.3357488242863549E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 213 of atom 1
+   2.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -1.0805641973661289E-003   9.0843176681158701E-004   1.4312478126903215E-005
+  -7.8488229344704941E-003  -1.0956048401782499E-003  -5.5004368218154994E-003
+   5.0389951076254564E-003  -7.3357488242863549E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 214 of atom 1
+  -2.0000000000000000       -1.0000000000000000        0.0000000000000000     
+  -1.0956048401782499E-003   7.3357488242863549E-003   9.0843176681158701E-004
+   5.5004368218154994E-003  -8.1269583317516894E-004  -1.4312478126903215E-005
+  -7.8488229344704941E-003  -5.0389951076254564E-003  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 215 of atom 1
+  -1.0000000000000000        0.0000000000000000       -2.0000000000000000     
+  -8.1269583317516894E-004  -1.4312478126903215E-005   5.5004368218154994E-003
+  -5.0389951076254564E-003  -1.0805641973661289E-003  -7.8488229344704941E-003
+   7.3357488242863549E-003   9.0843176681158701E-004  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 216 of atom 1
+  -2.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -8.1269583317516894E-004   5.5004368218154994E-003   1.4312478126903215E-005
+   7.3357488242863549E-003  -1.0956048401782499E-003  -9.0843176681158701E-004
+   5.0389951076254564E-003   7.8488229344704941E-003  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 217 of atom 1
+   1.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -1.0805641973661289E-003  -1.4312478126903215E-005  -9.0843176681158701E-004
+  -5.0389951076254564E-003  -8.1269583317516894E-004  -7.3357488242863549E-003
+   7.8488229344704941E-003  -5.5004368218154994E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 218 of atom 1
+   1.0000000000000000       -0.0000000000000000        2.0000000000000000     
+  -8.1269583317516894E-004  -5.0389951076254564E-003   7.3357488242863549E-003
+  -1.4312478126903215E-005  -1.0805641973661289E-003   9.0843176681158701E-004
+   5.5004368218154994E-003  -7.8488229344704941E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 219 of atom 1
+  -1.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -1.0956048401782499E-003   7.3357488242863549E-003  -9.0843176681158701E-004
+   5.5004368218154994E-003  -8.1269583317516894E-004   1.4312478126903215E-005
+   7.8488229344704941E-003   5.0389951076254564E-003  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 220 of atom 1
+  -1.0000000000000000       -2.0000000000000000        0.0000000000000000     
+  -8.1269583317516894E-004   5.5004368218154994E-003  -1.4312478126903215E-005
+   7.3357488242863549E-003  -1.0956048401782499E-003   9.0843176681158701E-004
+  -5.0389951076254564E-003  -7.8488229344704941E-003  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 221 of atom 1
+   1.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -1.0956048401782499E-003   5.5004368218154994E-003   7.8488229344704941E-003
+   7.3357488242863549E-003  -8.1269583317516894E-004   5.0389951076254564E-003
+  -9.0843176681158701E-004   1.4312478126903215E-005  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 222 of atom 1
+   3.0000000000000000       -0.0000000000000000       -2.0000000000000000     
+  -8.1269583317516894E-004  -5.5004368218154994E-003   1.4312478126903215E-005
+  -7.3357488242863549E-003  -1.0956048401782499E-003   9.0843176681158701E-004
+   5.0389951076254564E-003  -7.8488229344704941E-003  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 223 of atom 1
+  -1.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -1.0805641973661289E-003   7.8488229344704941E-003  -5.0389951076254564E-003
+  -9.0843176681158701E-004  -1.0956048401782499E-003  -7.3357488242863549E-003
+  -1.4312478126903215E-005  -5.5004368218154994E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 224 of atom 1
+   0.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+  -1.0805641973661289E-003  -7.8488229344704941E-003  -5.0389951076254564E-003
+   9.0843176681158701E-004  -1.0956048401782499E-003   7.3357488242863549E-003
+  -1.4312478126903215E-005   5.5004368218154994E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 225 of atom 1
+   0.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -1.0956048401782499E-003   9.0843176681158701E-004  -7.3357488242863549E-003
+  -7.8488229344704941E-003  -1.0805641973661289E-003   5.0389951076254564E-003
+  -5.5004368218154994E-003   1.4312478126903215E-005  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 226 of atom 1
+   3.0000000000000000       -0.0000000000000000       -1.0000000000000000     
+  -1.0956048401782499E-003  -7.3357488242863549E-003  -9.0843176681158701E-004
+  -5.5004368218154994E-003  -8.1269583317516894E-004  -1.4312478126903215E-005
+   7.8488229344704941E-003  -5.0389951076254564E-003  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 227 of atom 1
+   0.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -8.1269583317516894E-004  -1.4312478126903215E-005  -5.5004368218154994E-003
+  -5.0389951076254564E-003  -1.0805641973661289E-003   7.8488229344704941E-003
+  -7.3357488242863549E-003  -9.0843176681158701E-004  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 228 of atom 1
+   0.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -8.1269583317516894E-004  -7.3357488242863549E-003  -5.0389951076254564E-003
+  -5.5004368218154994E-003  -1.0956048401782499E-003   7.8488229344704941E-003
+  -1.4312478126903215E-005  -9.0843176681158701E-004  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 229 of atom 1
+   0.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -1.0956048401782499E-003  -5.5004368218154994E-003  -7.8488229344704941E-003
+  -7.3357488242863549E-003  -8.1269583317516894E-004   5.0389951076254564E-003
+   9.0843176681158701E-004   1.4312478126903215E-005  -1.0805641973661289E-003
+          1               In the unit cell, what is the index of neighbour 230 of atom 1
+   0.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+  -1.0805641973661289E-003  -5.0389951076254564E-003  -7.8488229344704941E-003
+  -1.4312478126903215E-005  -8.1269583317516894E-004   5.5004368218154994E-003
+   9.0843176681158701E-004   7.3357488242863549E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 231 of atom 1
+  -3.0000000000000000        2.0000000000000000       -0.0000000000000000     
+  -8.1269583317516894E-004   5.0389951076254564E-003  -7.3357488242863549E-003
+   1.4312478126903215E-005  -1.0805641973661289E-003   9.0843176681158701E-004
+  -5.5004368218154994E-003  -7.8488229344704941E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 232 of atom 1
+   3.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+  -1.0805641973661289E-003   5.0389951076254564E-003   7.8488229344704941E-003
+   1.4312478126903215E-005  -8.1269583317516894E-004   5.5004368218154994E-003
+  -9.0843176681158701E-004   7.3357488242863549E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 233 of atom 1
+  -3.0000000000000000        2.0000000000000000        1.0000000000000000     
+  -1.0805641973661289E-003   1.4312478126903215E-005  -9.0843176681158701E-004
+   5.0389951076254564E-003  -8.1269583317516894E-004   7.3357488242863549E-003
+   7.8488229344704941E-003   5.5004368218154994E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 234 of atom 1
+   3.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+  -1.0805641973661289E-003   7.8488229344704941E-003   5.0389951076254564E-003
+  -9.0843176681158701E-004  -1.0956048401782499E-003   7.3357488242863549E-003
+   1.4312478126903215E-005   5.5004368218154994E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 235 of atom 1
+  -2.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -8.1269583317516894E-004   1.4312478126903215E-005   5.5004368218154994E-003
+   5.0389951076254564E-003  -1.0805641973661289E-003   7.8488229344704941E-003
+   7.3357488242863549E-003  -9.0843176681158701E-004  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 236 of atom 1
+  -3.0000000000000000        1.0000000000000000        0.0000000000000000     
+  -1.0956048401782499E-003   7.8488229344704941E-003  -5.5004368218154994E-003
+  -9.0843176681158701E-004  -1.0805641973661289E-003  -1.4312478126903215E-005
+  -7.3357488242863549E-003  -5.0389951076254564E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 237 of atom 1
+  -3.0000000000000000        1.0000000000000000        2.0000000000000000     
+  -1.0805641973661289E-003  -9.0843176681158701E-004   1.4312478126903215E-005
+   7.8488229344704941E-003  -1.0956048401782499E-003   5.5004368218154994E-003
+   5.0389951076254564E-003   7.3357488242863549E-003  -8.1269583317516894E-004
+          1               In the unit cell, what is the index of neighbour 238 of atom 1
+   2.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -8.1269583317516894E-004   5.0389951076254564E-003   7.3357488242863549E-003
+   1.4312478126903215E-005  -1.0805641973661289E-003  -9.0843176681158701E-004
+   5.5004368218154994E-003   7.8488229344704941E-003  -1.0956048401782499E-003
+          1               In the unit cell, what is the index of neighbour 239 of atom 1
+   3.0000000000000000       -1.0000000000000000       -0.0000000000000000     
+  -1.0956048401782499E-003  -9.0843176681158701E-004  -7.3357488242863549E-003
+   7.8488229344704941E-003  -1.0805641973661289E-003  -5.0389951076254564E-003
+  -5.5004368218154994E-003  -1.4312478126903215E-005  -8.1269583317516894E-004
+          2               In the unit cell, what is the index of neighbour 240 of atom 1
+  -1.0000000000000000       -1.0000000000000000        3.0000000000000000     
+   2.2196463901152927E-004  -1.0368302652321766E-003   1.9346339992879931E-004
+  -1.0368302652321766E-003   2.2196463901152927E-004   1.9346339992879931E-004
+   7.8477713372350095E-006   7.8477713372350095E-006   7.6462172858694831E-004
+          2               In the unit cell, what is the index of neighbour 241 of atom 1
+  -2.0000000000000000       -1.0000000000000000        3.0000000000000000     
+   2.2196463901152927E-004  -1.9346339992879931E-004   1.0368302652321766E-003
+  -7.8477713372350095E-006   7.6462172858694831E-004   7.8477713372350095E-006
+   1.0368302652321766E-003   1.9346339992879931E-004   2.2196463901152927E-004
+          2               In the unit cell, what is the index of neighbour 242 of atom 1
+   1.0000000000000000       -1.0000000000000000        2.0000000000000000     
+   1.7740351221836779E-003  -8.8298709545509913E-004  -1.0856961291513306E-003
+  -3.2453848828516353E-004   1.3805172635258150E-004  -1.5714873109022448E-003
+  -8.7627892664798033E-004   6.2554349719001268E-004   1.2801174126635577E-003
+          2               In the unit cell, what is the index of neighbour 243 of atom 1
+   1.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+   1.3805172635258150E-004  -3.2453848828516353E-004   1.5714873109022448E-003
+  -8.8298709545509913E-004   1.7740351221836779E-003   1.0856961291513306E-003
+  -6.2554349719001268E-004   8.7627892664798033E-004   1.2801174126635577E-003
+          2               In the unit cell, what is the index of neighbour 244 of atom 1
+   1.0000000000000000       -3.0000000000000000        2.0000000000000000     
+   1.2801174126635577E-003  -6.2554349719001268E-004  -8.7627892664798033E-004
+   1.5714873109022448E-003   1.3805172635258150E-004   3.2453848828516353E-004
+  -1.0856961291513306E-003   8.8298709545509913E-004   1.7740351221836779E-003
+          2               In the unit cell, what is the index of neighbour 245 of atom 1
+   3.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   2.2196463901152927E-004   1.0368302652321766E-003   1.9346339992879931E-004
+   1.0368302652321766E-003   2.2196463901152927E-004  -1.9346339992879931E-004
+   7.8477713372350095E-006  -7.8477713372350095E-006   7.6462172858694831E-004
+          2               In the unit cell, what is the index of neighbour 246 of atom 1
+  -2.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   7.6462172858694831E-004  -7.8477713372350095E-006  -7.8477713372350095E-006
+  -1.9346339992879931E-004   2.2196463901152927E-004  -1.0368302652321766E-003
+  -1.9346339992879931E-004  -1.0368302652321766E-003   2.2196463901152927E-004
+          2               In the unit cell, what is the index of neighbour 247 of atom 1
+  -3.0000000000000000        2.0000000000000000        1.0000000000000000     
+   1.3805172635258150E-004   3.2453848828516353E-004   1.5714873109022448E-003
+   8.8298709545509913E-004   1.7740351221836779E-003  -1.0856961291513306E-003
+  -6.2554349719001268E-004  -8.7627892664798033E-004   1.2801174126635577E-003
+          2               In the unit cell, what is the index of neighbour 248 of atom 1
+  -1.0000000000000000        1.0000000000000000       -3.0000000000000000     
+   1.7740351221836779E-003  -8.8298709545509913E-004   1.0856961291513306E-003
+  -3.2453848828516353E-004   1.3805172635258150E-004   1.5714873109022448E-003
+   8.7627892664798033E-004  -6.2554349719001268E-004   1.2801174126635577E-003
+          2               In the unit cell, what is the index of neighbour 249 of atom 1
+   2.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   1.2801174126635577E-003  -8.7627892664798033E-004   6.2554349719001268E-004
+  -1.0856961291513306E-003   1.7740351221836779E-003  -8.8298709545509913E-004
+  -1.5714873109022448E-003  -3.2453848828516353E-004   1.3805172635258150E-004
+          2               In the unit cell, what is the index of neighbour 250 of atom 1
+   2.0000000000000000        1.0000000000000000       -3.0000000000000000     
+   1.7740351221836779E-003  -1.0856961291513306E-003   8.8298709545509913E-004
+  -8.7627892664798033E-004   1.2801174126635577E-003  -6.2554349719001268E-004
+   3.2453848828516353E-004   1.5714873109022448E-003   1.3805172635258150E-004
+          2               In the unit cell, what is the index of neighbour 251 of atom 1
+   2.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+   1.3805172635258150E-004   3.2453848828516353E-004  -1.5714873109022448E-003
+   8.8298709545509913E-004   1.7740351221836779E-003   1.0856961291513306E-003
+   6.2554349719001268E-004   8.7627892664798033E-004   1.2801174126635577E-003
+          2               In the unit cell, what is the index of neighbour 252 of atom 1
+  -1.0000000000000000       -3.0000000000000000        1.0000000000000000     
+   1.7740351221836779E-003   1.0856961291513306E-003  -8.8298709545509913E-004
+   8.7627892664798033E-004   1.2801174126635577E-003  -6.2554349719001268E-004
+  -3.2453848828516353E-004   1.5714873109022448E-003   1.3805172635258150E-004
+          2               In the unit cell, what is the index of neighbour 253 of atom 1
+   2.0000000000000000       -3.0000000000000000        1.0000000000000000     
+   1.7740351221836779E-003   8.8298709545509913E-004  -1.0856961291513306E-003
+   3.2453848828516353E-004   1.3805172635258150E-004   1.5714873109022448E-003
+  -8.7627892664798033E-004  -6.2554349719001268E-004   1.2801174126635577E-003
+          2               In the unit cell, what is the index of neighbour 254 of atom 1
+  -2.0000000000000000        3.0000000000000000       -1.0000000000000000     
+   2.2196463901152927E-004   1.0368302652321766E-003  -1.9346339992879931E-004
+   1.0368302652321766E-003   2.2196463901152927E-004   1.9346339992879931E-004
+  -7.8477713372350095E-006   7.8477713372350095E-006   7.6462172858694831E-004
+          2               In the unit cell, what is the index of neighbour 255 of atom 1
+   2.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+   1.3805172635258150E-004  -1.5714873109022448E-003   3.2453848828516353E-004
+   6.2554349719001268E-004   1.2801174126635577E-003   8.7627892664798033E-004
+   8.8298709545509913E-004   1.0856961291513306E-003   1.7740351221836779E-003
+          2               In the unit cell, what is the index of neighbour 256 of atom 1
+   2.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   1.2801174126635577E-003   6.2554349719001268E-004  -8.7627892664798033E-004
+  -1.5714873109022448E-003   1.3805172635258150E-004  -3.2453848828516353E-004
+  -1.0856961291513306E-003  -8.8298709545509913E-004   1.7740351221836779E-003
+          2               In the unit cell, what is the index of neighbour 257 of atom 1
+  -3.0000000000000000       -1.0000000000000000        2.0000000000000000     
+   1.7740351221836779E-003   1.0856961291513306E-003   8.8298709545509913E-004
+   8.7627892664798033E-004   1.2801174126635577E-003   6.2554349719001268E-004
+   3.2453848828516353E-004  -1.5714873109022448E-003   1.3805172635258150E-004
+          2               In the unit cell, what is the index of neighbour 258 of atom 1
+  -3.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   1.2801174126635577E-003   8.7627892664798033E-004  -6.2554349719001268E-004
+   1.0856961291513306E-003   1.7740351221836779E-003  -8.8298709545509913E-004
+   1.5714873109022448E-003  -3.2453848828516353E-004   1.3805172635258150E-004
+          2               In the unit cell, what is the index of neighbour 259 of atom 1
+  -1.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   2.2196463901152927E-004  -1.0368302652321766E-003  -1.9346339992879931E-004
+  -1.0368302652321766E-003   2.2196463901152927E-004  -1.9346339992879931E-004
+  -7.8477713372350095E-006  -7.8477713372350095E-006   7.6462172858694831E-004
+          2               In the unit cell, what is the index of neighbour 260 of atom 1
+  -1.0000000000000000       -2.0000000000000000        3.0000000000000000     
+   7.6462172858694831E-004  -7.8477713372350095E-006   7.8477713372350095E-006
+  -1.9346339992879931E-004   2.2196463901152927E-004   1.0368302652321766E-003
+   1.9346339992879931E-004   1.0368302652321766E-003   2.2196463901152927E-004
+          2               In the unit cell, what is the index of neighbour 261 of atom 1
+  -1.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   2.2196463901152927E-004  -1.9346339992879931E-004  -1.0368302652321766E-003
+  -7.8477713372350095E-006   7.6462172858694831E-004  -7.8477713372350095E-006
+  -1.0368302652321766E-003  -1.9346339992879931E-004   2.2196463901152927E-004
+          2               In the unit cell, what is the index of neighbour 262 of atom 1
+   1.0000000000000000        2.0000000000000000       -3.0000000000000000     
+   1.2801174126635577E-003  -8.7627892664798033E-004  -6.2554349719001268E-004
+  -1.0856961291513306E-003   1.7740351221836779E-003   8.8298709545509913E-004
+   1.5714873109022448E-003   3.2453848828516353E-004   1.3805172635258150E-004
+          2               In the unit cell, what is the index of neighbour 263 of atom 1
+  -1.0000000000000000       -3.0000000000000000        2.0000000000000000     
+   1.2801174126635577E-003   8.7627892664798033E-004   6.2554349719001268E-004
+   1.0856961291513306E-003   1.7740351221836779E-003   8.8298709545509913E-004
+  -1.5714873109022448E-003   3.2453848828516353E-004   1.3805172635258150E-004
+          2               In the unit cell, what is the index of neighbour 264 of atom 1
+   1.0000000000000000        2.0000000000000000       -1.0000000000000000     
+   1.7740351221836779E-003  -1.0856961291513306E-003  -8.8298709545509913E-004
+  -8.7627892664798033E-004   1.2801174126635577E-003   6.2554349719001268E-004
+  -3.2453848828516353E-004  -1.5714873109022448E-003   1.3805172635258150E-004
+          2               In the unit cell, what is the index of neighbour 265 of atom 1
+  -3.0000000000000000        1.0000000000000000        2.0000000000000000     
+   1.3805172635258150E-004   1.5714873109022448E-003   3.2453848828516353E-004
+  -6.2554349719001268E-004   1.2801174126635577E-003  -8.7627892664798033E-004
+   8.8298709545509913E-004  -1.0856961291513306E-003   1.7740351221836779E-003
+          2               In the unit cell, what is the index of neighbour 266 of atom 1
+  -1.0000000000000000        2.0000000000000000        1.0000000000000000     
+   1.3805172635258150E-004  -1.5714873109022448E-003  -3.2453848828516353E-004
+   6.2554349719001268E-004   1.2801174126635577E-003  -8.7627892664798033E-004
+  -8.8298709545509913E-004  -1.0856961291513306E-003   1.7740351221836779E-003
+          2               In the unit cell, what is the index of neighbour 267 of atom 1
+  -3.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   1.2801174126635577E-003  -6.2554349719001268E-004   8.7627892664798033E-004
+   1.5714873109022448E-003   1.3805172635258150E-004  -3.2453848828516353E-004
+   1.0856961291513306E-003  -8.8298709545509913E-004   1.7740351221836779E-003
+          2               In the unit cell, what is the index of neighbour 268 of atom 1
+   3.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   7.6462172858694831E-004   7.8477713372350095E-006   7.8477713372350095E-006
+   1.9346339992879931E-004   2.2196463901152927E-004  -1.0368302652321766E-003
+   1.9346339992879931E-004  -1.0368302652321766E-003   2.2196463901152927E-004
+          2               In the unit cell, what is the index of neighbour 269 of atom 1
+  -1.0000000000000000        3.0000000000000000       -1.0000000000000000     
+   2.2196463901152927E-004   1.9346339992879931E-004  -1.0368302652321766E-003
+   7.8477713372350095E-006   7.6462172858694831E-004   7.8477713372350095E-006
+  -1.0368302652321766E-003   1.9346339992879931E-004   2.2196463901152927E-004
+          2               In the unit cell, what is the index of neighbour 270 of atom 1
+  -1.0000000000000000        3.0000000000000000       -2.0000000000000000     
+   7.6462172858694831E-004   7.8477713372350095E-006  -7.8477713372350095E-006
+   1.9346339992879931E-004   2.2196463901152927E-004   1.0368302652321766E-003
+  -1.9346339992879931E-004   1.0368302652321766E-003   2.2196463901152927E-004
+          2               In the unit cell, what is the index of neighbour 271 of atom 1
+   3.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   2.2196463901152927E-004   1.9346339992879931E-004   1.0368302652321766E-003
+   7.8477713372350095E-006   7.6462172858694831E-004  -7.8477713372350095E-006
+   1.0368302652321766E-003  -1.9346339992879931E-004   2.2196463901152927E-004
+          2               In the unit cell, what is the index of neighbour 272 of atom 1
+  -3.0000000000000000        2.0000000000000000       -1.0000000000000000     
+   1.7740351221836779E-003   8.8298709545509913E-004   1.0856961291513306E-003
+   3.2453848828516353E-004   1.3805172635258150E-004  -1.5714873109022448E-003
+   8.7627892664798033E-004   6.2554349719001268E-004   1.2801174126635577E-003
+          2               In the unit cell, what is the index of neighbour 273 of atom 1
+  -1.0000000000000000        2.0000000000000000       -3.0000000000000000     
+   1.2801174126635577E-003   6.2554349719001268E-004   8.7627892664798033E-004
+  -1.5714873109022448E-003   1.3805172635258150E-004   3.2453848828516353E-004
+   1.0856961291513306E-003   8.8298709545509913E-004   1.7740351221836779E-003
+          2               In the unit cell, what is the index of neighbour 274 of atom 1
+  -1.0000000000000000        1.0000000000000000        2.0000000000000000     
+   1.3805172635258150E-004  -3.2453848828516353E-004  -1.5714873109022448E-003
+  -8.8298709545509913E-004   1.7740351221836779E-003  -1.0856961291513306E-003
+   6.2554349719001268E-004  -8.7627892664798033E-004   1.2801174126635577E-003
+          2               In the unit cell, what is the index of neighbour 275 of atom 1
+   1.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+   1.3805172635258150E-004   1.5714873109022448E-003  -3.2453848828516353E-004
+  -6.2554349719001268E-004   1.2801174126635577E-003   8.7627892664798033E-004
+  -8.8298709545509913E-004   1.0856961291513306E-003   1.7740351221836779E-003
+          1               In the unit cell, what is the index of neighbour 276 of atom 1
+  -2.0000000000000000        2.0000000000000000        2.0000000000000000     
+   1.5541746035386342E-003   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -8.9379711219632178E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -8.9379711219632178E-004
+          1               In the unit cell, what is the index of neighbour 277 of atom 1
+   2.0000000000000000       -2.0000000000000000        2.0000000000000000     
+  -8.9379711219632178E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        1.5541746035386342E-003   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -8.9379711219632178E-004
+          1               In the unit cell, what is the index of neighbour 278 of atom 1
+   2.0000000000000000        2.0000000000000000       -2.0000000000000000     
+  -8.9379711219632178E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -8.9379711219632178E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        1.5541746035386342E-003
+          1               In the unit cell, what is the index of neighbour 279 of atom 1
+  -2.0000000000000000        2.0000000000000000       -2.0000000000000000     
+  -8.9379711219632178E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        1.5541746035386342E-003   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -8.9379711219632178E-004
+          1               In the unit cell, what is the index of neighbour 280 of atom 1
+   2.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+   1.5541746035386342E-003   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -8.9379711219632178E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -8.9379711219632178E-004
+          1               In the unit cell, what is the index of neighbour 281 of atom 1
+  -2.0000000000000000       -2.0000000000000000        2.0000000000000000     
+  -8.9379711219632178E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -8.9379711219632178E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        1.5541746035386342E-003
+          2               In the unit cell, what is the index of neighbour 282 of atom 1
+  -2.0000000000000000        0.0000000000000000       -2.0000000000000000     
+  -1.5723591600051948E-003  -1.8337573834172137E-003  -2.0891966968716001E-003
+   2.5195100003682063E-003   4.4820082011571394E-004   2.5195100003682063E-003
+  -2.0891966968716001E-003  -1.8337573834172137E-003  -1.5723591600051948E-003
+          2               In the unit cell, what is the index of neighbour 283 of atom 1
+  -2.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -1.5723591600051948E-003   1.8337573834172137E-003  -2.0891966968716001E-003
+  -2.5195100003682063E-003   4.4820082011571394E-004  -2.5195100003682063E-003
+  -2.0891966968716001E-003   1.8337573834172137E-003  -1.5723591600051948E-003
+          2               In the unit cell, what is the index of neighbour 284 of atom 1
+   3.0000000000000000       -2.0000000000000000        0.0000000000000000     
+  -1.5723591600051948E-003   1.8337573834172137E-003   2.0891966968716001E-003
+  -2.5195100003682063E-003   4.4820082011571394E-004   2.5195100003682063E-003
+   2.0891966968716001E-003  -1.8337573834172137E-003  -1.5723591600051948E-003
+          2               In the unit cell, what is the index of neighbour 285 of atom 1
+  -2.0000000000000000        0.0000000000000000        3.0000000000000000     
+   4.4820082011571394E-004   2.5195100003682063E-003  -2.5195100003682063E-003
+  -1.8337573834172137E-003  -1.5723591600051948E-003   2.0891966968716001E-003
+   1.8337573834172137E-003   2.0891966968716001E-003  -1.5723591600051948E-003
+          2               In the unit cell, what is the index of neighbour 286 of atom 1
+   0.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -1.5723591600051948E-003  -1.8337573834172137E-003   2.0891966968716001E-003
+   2.5195100003682063E-003   4.4820082011571394E-004  -2.5195100003682063E-003
+   2.0891966968716001E-003   1.8337573834172137E-003  -1.5723591600051948E-003
+          2               In the unit cell, what is the index of neighbour 287 of atom 1
+  -2.0000000000000000        3.0000000000000000        0.0000000000000000     
+   4.4820082011571394E-004  -2.5195100003682063E-003   2.5195100003682063E-003
+   1.8337573834172137E-003  -1.5723591600051948E-003   2.0891966968716001E-003
+  -1.8337573834172137E-003   2.0891966968716001E-003  -1.5723591600051948E-003
+          2               In the unit cell, what is the index of neighbour 288 of atom 1
+  -2.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -1.5723591600051948E-003  -2.0891966968716001E-003   1.8337573834172137E-003
+  -2.0891966968716001E-003  -1.5723591600051948E-003   1.8337573834172137E-003
+  -2.5195100003682063E-003  -2.5195100003682063E-003   4.4820082011571394E-004
+          2               In the unit cell, what is the index of neighbour 289 of atom 1
+  -0.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+   4.4820082011571394E-004   2.5195100003682063E-003   2.5195100003682063E-003
+  -1.8337573834172137E-003  -1.5723591600051948E-003  -2.0891966968716001E-003
+  -1.8337573834172137E-003  -2.0891966968716001E-003  -1.5723591600051948E-003
+          2               In the unit cell, what is the index of neighbour 290 of atom 1
+   3.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+   4.4820082011571394E-004  -2.5195100003682063E-003  -2.5195100003682063E-003
+   1.8337573834172137E-003  -1.5723591600051948E-003  -2.0891966968716001E-003
+   1.8337573834172137E-003  -2.0891966968716001E-003  -1.5723591600051948E-003
+          2               In the unit cell, what is the index of neighbour 291 of atom 1
+  -2.0000000000000000       -2.0000000000000000        0.0000000000000000     
+  -1.5723591600051948E-003  -2.0891966968716001E-003  -1.8337573834172137E-003
+  -2.0891966968716001E-003  -1.5723591600051948E-003  -1.8337573834172137E-003
+   2.5195100003682063E-003   2.5195100003682063E-003   4.4820082011571394E-004
+          2               In the unit cell, what is the index of neighbour 292 of atom 1
+  -0.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -1.5723591600051948E-003   2.0891966968716001E-003  -1.8337573834172137E-003
+   2.0891966968716001E-003  -1.5723591600051948E-003   1.8337573834172137E-003
+   2.5195100003682063E-003  -2.5195100003682063E-003   4.4820082011571394E-004
+          2               In the unit cell, what is the index of neighbour 293 of atom 1
+   3.0000000000000000       -0.0000000000000000       -2.0000000000000000     
+  -1.5723591600051948E-003   2.0891966968716001E-003   1.8337573834172137E-003
+   2.0891966968716001E-003  -1.5723591600051948E-003  -1.8337573834172137E-003
+  -2.5195100003682063E-003   2.5195100003682063E-003   4.4820082011571394E-004
+          1               In the unit cell, what is the index of neighbour 294 of atom 1
+  -2.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -1.7088468746382039E-003  -9.4710272317706653E-004   4.7035029193838050E-004
+   4.3351585910092596E-004  -6.4755064285204340E-004   4.3351585910092596E-004
+   4.7035029193838050E-004  -9.4710272317706653E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 295 of atom 1
+   2.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -1.7088468746382039E-003   4.7035029193838050E-004   4.3351585910092596E-004
+   4.7035029193838050E-004  -1.7088468746382039E-003   4.3351585910092596E-004
+  -9.4710272317706653E-004  -9.4710272317706653E-004  -6.4755064285204340E-004
+          1               In the unit cell, what is the index of neighbour 296 of atom 1
+   2.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -1.7088468746382039E-003   4.7035029193838050E-004  -4.3351585910092596E-004
+   4.7035029193838050E-004  -1.7088468746382039E-003  -4.3351585910092596E-004
+   9.4710272317706653E-004   9.4710272317706653E-004  -6.4755064285204340E-004
+          1               In the unit cell, what is the index of neighbour 297 of atom 1
+  -1.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -1.7088468746382039E-003  -4.3351585910092596E-004  -4.7035029193838050E-004
+   9.4710272317706653E-004  -6.4755064285204340E-004  -9.4710272317706653E-004
+  -4.7035029193838050E-004   4.3351585910092596E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 298 of atom 1
+  -2.0000000000000000        3.0000000000000000        1.0000000000000000     
+  -6.4755064285204340E-004   4.3351585910092596E-004  -4.3351585910092596E-004
+  -9.4710272317706653E-004  -1.7088468746382039E-003  -4.7035029193838050E-004
+   9.4710272317706653E-004  -4.7035029193838050E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 299 of atom 1
+  -1.0000000000000000        2.0000000000000000        2.0000000000000000     
+  -6.4755064285204340E-004   9.4710272317706653E-004   9.4710272317706653E-004
+  -4.3351585910092596E-004  -1.7088468746382039E-003   4.7035029193838050E-004
+  -4.3351585910092596E-004   4.7035029193838050E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 300 of atom 1
+   2.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -1.7088468746382039E-003   4.3351585910092596E-004   4.7035029193838050E-004
+  -9.4710272317706653E-004  -6.4755064285204340E-004  -9.4710272317706653E-004
+   4.7035029193838050E-004   4.3351585910092596E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 301 of atom 1
+  -2.0000000000000000        1.0000000000000000        3.0000000000000000     
+  -6.4755064285204340E-004  -4.3351585910092596E-004   4.3351585910092596E-004
+   9.4710272317706653E-004  -1.7088468746382039E-003  -4.7035029193838050E-004
+  -9.4710272317706653E-004  -4.7035029193838050E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 302 of atom 1
+   2.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+  -6.4755064285204340E-004  -9.4710272317706653E-004   9.4710272317706653E-004
+   4.3351585910092596E-004  -1.7088468746382039E-003  -4.7035029193838050E-004
+  -4.3351585910092596E-004  -4.7035029193838050E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 303 of atom 1
+   2.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+  -6.4755064285204340E-004   9.4710272317706653E-004  -9.4710272317706653E-004
+  -4.3351585910092596E-004  -1.7088468746382039E-003  -4.7035029193838050E-004
+   4.3351585910092596E-004  -4.7035029193838050E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 304 of atom 1
+  -2.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -1.7088468746382039E-003   9.4710272317706653E-004   4.7035029193838050E-004
+  -4.3351585910092596E-004  -6.4755064285204340E-004  -4.3351585910092596E-004
+   4.7035029193838050E-004   9.4710272317706653E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 305 of atom 1
+   1.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -1.7088468746382039E-003  -4.7035029193838050E-004   9.4710272317706653E-004
+  -4.7035029193838050E-004  -1.7088468746382039E-003  -9.4710272317706653E-004
+  -4.3351585910092596E-004   4.3351585910092596E-004  -6.4755064285204340E-004
+          1               In the unit cell, what is the index of neighbour 306 of atom 1
+  -1.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -1.7088468746382039E-003  -4.7035029193838050E-004  -4.3351585910092596E-004
+  -4.7035029193838050E-004  -1.7088468746382039E-003   4.3351585910092596E-004
+   9.4710272317706653E-004  -9.4710272317706653E-004  -6.4755064285204340E-004
+          1               In the unit cell, what is the index of neighbour 307 of atom 1
+  -3.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -1.7088468746382039E-003   4.3351585910092596E-004  -4.7035029193838050E-004
+  -9.4710272317706653E-004  -6.4755064285204340E-004   9.4710272317706653E-004
+  -4.7035029193838050E-004  -4.3351585910092596E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 308 of atom 1
+   3.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+  -6.4755064285204340E-004   4.3351585910092596E-004   4.3351585910092596E-004
+  -9.4710272317706653E-004  -1.7088468746382039E-003   4.7035029193838050E-004
+  -9.4710272317706653E-004   4.7035029193838050E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 309 of atom 1
+  -3.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -1.7088468746382039E-003  -4.7035029193838050E-004   4.3351585910092596E-004
+  -4.7035029193838050E-004  -1.7088468746382039E-003  -4.3351585910092596E-004
+  -9.4710272317706653E-004   9.4710272317706653E-004  -6.4755064285204340E-004
+          1               In the unit cell, what is the index of neighbour 310 of atom 1
+  -2.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -1.7088468746382039E-003   4.7035029193838050E-004   9.4710272317706653E-004
+   4.7035029193838050E-004  -1.7088468746382039E-003   9.4710272317706653E-004
+  -4.3351585910092596E-004  -4.3351585910092596E-004  -6.4755064285204340E-004
+          1               In the unit cell, what is the index of neighbour 311 of atom 1
+  -3.0000000000000000        2.0000000000000000        2.0000000000000000     
+  -6.4755064285204340E-004  -9.4710272317706653E-004  -9.4710272317706653E-004
+   4.3351585910092596E-004  -1.7088468746382039E-003   4.7035029193838050E-004
+   4.3351585910092596E-004   4.7035029193838050E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 312 of atom 1
+   1.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -1.7088468746382039E-003   9.4710272317706653E-004  -4.7035029193838050E-004
+  -4.3351585910092596E-004  -6.4755064285204340E-004   4.3351585910092596E-004
+  -4.7035029193838050E-004  -9.4710272317706653E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 313 of atom 1
+  -2.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -1.7088468746382039E-003   4.7035029193838050E-004  -9.4710272317706653E-004
+   4.7035029193838050E-004  -1.7088468746382039E-003  -9.4710272317706653E-004
+   4.3351585910092596E-004   4.3351585910092596E-004  -6.4755064285204340E-004
+          1               In the unit cell, what is the index of neighbour 314 of atom 1
+   3.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -1.7088468746382039E-003  -4.7035029193838050E-004  -9.4710272317706653E-004
+  -4.7035029193838050E-004  -1.7088468746382039E-003   9.4710272317706653E-004
+   4.3351585910092596E-004  -4.3351585910092596E-004  -6.4755064285204340E-004
+          1               In the unit cell, what is the index of neighbour 315 of atom 1
+   3.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -1.7088468746382039E-003  -9.4710272317706653E-004  -4.7035029193838050E-004
+   4.3351585910092596E-004  -6.4755064285204340E-004  -4.3351585910092596E-004
+  -4.7035029193838050E-004   9.4710272317706653E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 316 of atom 1
+   2.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -1.7088468746382039E-003  -4.3351585910092596E-004   4.7035029193838050E-004
+   9.4710272317706653E-004  -6.4755064285204340E-004   9.4710272317706653E-004
+   4.7035029193838050E-004  -4.3351585910092596E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 317 of atom 1
+   1.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+  -6.4755064285204340E-004  -4.3351585910092596E-004  -4.3351585910092596E-004
+   9.4710272317706653E-004  -1.7088468746382039E-003   4.7035029193838050E-004
+   9.4710272317706653E-004   4.7035029193838050E-004  -1.7088468746382039E-003
+          1               In the unit cell, what is the index of neighbour 318 of atom 1
+  -3.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -2.4686030339559083E-004  -5.8518311614132543E-003   6.1597533124560910E-003
+   5.8518311614132543E-003   2.1783858826341138E-002  -5.8518311614132543E-003
+   6.1597533124560910E-003   5.8518311614132543E-003  -2.4686030339559083E-004
+          1               In the unit cell, what is the index of neighbour 319 of atom 1
+  -3.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -2.4686030339559083E-004   6.1597533124560910E-003  -5.8518311614132543E-003
+   6.1597533124560910E-003  -2.4686030339559083E-004   5.8518311614132543E-003
+   5.8518311614132543E-003  -5.8518311614132543E-003   2.1783858826341138E-002
+          1               In the unit cell, what is the index of neighbour 320 of atom 1
+  -0.0000000000000000        3.0000000000000000       -3.0000000000000000     
+   2.1783858826341138E-002  -5.8518311614132543E-003   5.8518311614132543E-003
+   5.8518311614132543E-003  -2.4686030339559083E-004   6.1597533124560910E-003
+  -5.8518311614132543E-003   6.1597533124560910E-003  -2.4686030339559083E-004
+          1               In the unit cell, what is the index of neighbour 321 of atom 1
+   3.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -2.4686030339559083E-004   5.8518311614132543E-003   6.1597533124560910E-003
+  -5.8518311614132543E-003   2.1783858826341138E-002   5.8518311614132543E-003
+   6.1597533124560910E-003  -5.8518311614132543E-003  -2.4686030339559083E-004
+          1               In the unit cell, what is the index of neighbour 322 of atom 1
+  -3.0000000000000000        0.0000000000000000       -0.0000000000000000     
+   2.1783858826341138E-002   5.8518311614132543E-003   5.8518311614132543E-003
+  -5.8518311614132543E-003  -2.4686030339559083E-004  -6.1597533124560910E-003
+  -5.8518311614132543E-003  -6.1597533124560910E-003  -2.4686030339559083E-004
+          1               In the unit cell, what is the index of neighbour 323 of atom 1
+   0.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -2.4686030339559083E-004  -6.1597533124560910E-003  -5.8518311614132543E-003
+  -6.1597533124560910E-003  -2.4686030339559083E-004  -5.8518311614132543E-003
+   5.8518311614132543E-003   5.8518311614132543E-003   2.1783858826341138E-002
+          1               In the unit cell, what is the index of neighbour 324 of atom 1
+   0.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -2.4686030339559083E-004  -5.8518311614132543E-003  -6.1597533124560910E-003
+   5.8518311614132543E-003   2.1783858826341138E-002   5.8518311614132543E-003
+  -6.1597533124560910E-003  -5.8518311614132543E-003  -2.4686030339559083E-004
+          1               In the unit cell, what is the index of neighbour 325 of atom 1
+  -0.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -2.4686030339559083E-004   5.8518311614132543E-003  -6.1597533124560910E-003
+  -5.8518311614132543E-003   2.1783858826341138E-002  -5.8518311614132543E-003
+  -6.1597533124560910E-003   5.8518311614132543E-003  -2.4686030339559083E-004
+          1               In the unit cell, what is the index of neighbour 326 of atom 1
+   0.0000000000000000       -3.0000000000000000        3.0000000000000000     
+   2.1783858826341138E-002   5.8518311614132543E-003  -5.8518311614132543E-003
+  -5.8518311614132543E-003  -2.4686030339559083E-004   6.1597533124560910E-003
+   5.8518311614132543E-003   6.1597533124560910E-003  -2.4686030339559083E-004
+          1               In the unit cell, what is the index of neighbour 327 of atom 1
+   3.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -2.4686030339559083E-004   6.1597533124560910E-003   5.8518311614132543E-003
+   6.1597533124560910E-003  -2.4686030339559083E-004  -5.8518311614132543E-003
+  -5.8518311614132543E-003   5.8518311614132543E-003   2.1783858826341138E-002
+          1               In the unit cell, what is the index of neighbour 328 of atom 1
+  -0.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -2.4686030339559083E-004  -6.1597533124560910E-003   5.8518311614132543E-003
+  -6.1597533124560910E-003  -2.4686030339559083E-004   5.8518311614132543E-003
+  -5.8518311614132543E-003  -5.8518311614132543E-003   2.1783858826341138E-002
+          1               In the unit cell, what is the index of neighbour 329 of atom 1
+   3.0000000000000000       -0.0000000000000000        0.0000000000000000     
+   2.1783858826341138E-002  -5.8518311614132543E-003  -5.8518311614132543E-003
+   5.8518311614132543E-003  -2.4686030339559083E-004  -6.1597533124560910E-003
+   5.8518311614132543E-003  -6.1597533124560910E-003  -2.4686030339559083E-004
+          2               In the unit cell, what is the index of neighbour 330 of atom 1
+  -3.0000000000000000       -1.0000000000000000       -0.0000000000000000     
+  -1.4049273227882532E-003  -2.1657408247021813E-003   6.1690357417408179E-004
+  -1.1662916476161127E-003  -1.3448516573782252E-003  -1.1150767669361999E-003
+   3.2338008012500470E-003   2.2820978086922094E-003   1.7856204905412163E-003
+          2               In the unit cell, what is the index of neighbour 331 of atom 1
+   0.0000000000000000       -3.0000000000000000        3.0000000000000000     
+  -1.4049273227882532E-003   6.1690357417408179E-004   2.1657408247021813E-003
+   3.2338008012500470E-003   1.7856204905412163E-003  -2.2820978086922094E-003
+   1.1662916476161127E-003   1.1150767669361999E-003  -1.3448516573782252E-003
+          2               In the unit cell, what is the index of neighbour 332 of atom 1
+  -1.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -1.3448516573782252E-003  -1.1662916476161127E-003  -1.1150767669361999E-003
+  -2.1657408247021813E-003  -1.4049273227882532E-003   6.1690357417408179E-004
+   2.2820978086922094E-003   3.2338008012500470E-003   1.7856204905412163E-003
+          2               In the unit cell, what is the index of neighbour 333 of atom 1
+  -0.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -1.3448516573782252E-003   1.1662916476161127E-003  -1.1150767669361999E-003
+   2.1657408247021813E-003  -1.4049273227882532E-003  -6.1690357417408179E-004
+   2.2820978086922094E-003  -3.2338008012500470E-003   1.7856204905412163E-003
+          2               In the unit cell, what is the index of neighbour 334 of atom 1
+  -1.0000000000000000       -3.0000000000000000        3.0000000000000000     
+  -1.4049273227882532E-003  -2.1657408247021813E-003  -6.1690357417408179E-004
+  -1.1662916476161127E-003  -1.3448516573782252E-003   1.1150767669361999E-003
+  -3.2338008012500470E-003  -2.2820978086922094E-003   1.7856204905412163E-003
+          2               In the unit cell, what is the index of neighbour 335 of atom 1
+  -1.0000000000000000        3.0000000000000000        0.0000000000000000     
+   1.7856204905412163E-003  -3.2338008012500470E-003   2.2820978086922094E-003
+  -6.1690357417408179E-004  -1.4049273227882532E-003   2.1657408247021813E-003
+  -1.1150767669361999E-003   1.1662916476161127E-003  -1.3448516573782252E-003
+          2               In the unit cell, what is the index of neighbour 336 of atom 1
+   0.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -1.3448516573782252E-003  -1.1150767669361999E-003   1.1662916476161127E-003
+   2.2820978086922094E-003   1.7856204905412163E-003  -3.2338008012500470E-003
+   2.1657408247021813E-003  -6.1690357417408179E-004  -1.4049273227882532E-003
+          2               In the unit cell, what is the index of neighbour 337 of atom 1
+   3.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+   1.7856204905412163E-003  -3.2338008012500470E-003  -2.2820978086922094E-003
+  -6.1690357417408179E-004  -1.4049273227882532E-003  -2.1657408247021813E-003
+   1.1150767669361999E-003  -1.1662916476161127E-003  -1.3448516573782252E-003
+          2               In the unit cell, what is the index of neighbour 338 of atom 1
+  -1.0000000000000000        0.0000000000000000        3.0000000000000000     
+   1.7856204905412163E-003   2.2820978086922094E-003  -3.2338008012500470E-003
+  -1.1150767669361999E-003  -1.3448516573782252E-003   1.1662916476161127E-003
+  -6.1690357417408179E-004   2.1657408247021813E-003  -1.4049273227882532E-003
+          2               In the unit cell, what is the index of neighbour 339 of atom 1
+  -0.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+   1.7856204905412163E-003   2.2820978086922094E-003   3.2338008012500470E-003
+  -1.1150767669361999E-003  -1.3448516573782252E-003  -1.1662916476161127E-003
+   6.1690357417408179E-004  -2.1657408247021813E-003  -1.4049273227882532E-003
+          2               In the unit cell, what is the index of neighbour 340 of atom 1
+   3.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+   1.7856204905412163E-003  -2.2820978086922094E-003  -3.2338008012500470E-003
+   1.1150767669361999E-003  -1.3448516573782252E-003  -1.1662916476161127E-003
+  -6.1690357417408179E-004  -2.1657408247021813E-003  -1.4049273227882532E-003
+          2               In the unit cell, what is the index of neighbour 341 of atom 1
+   3.0000000000000000       -1.0000000000000000       -0.0000000000000000     
+  -1.4049273227882532E-003  -6.1690357417408179E-004   2.1657408247021813E-003
+  -3.2338008012500470E-003   1.7856204905412163E-003   2.2820978086922094E-003
+   1.1662916476161127E-003  -1.1150767669361999E-003  -1.3448516573782252E-003
+          2               In the unit cell, what is the index of neighbour 342 of atom 1
+  -3.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -1.3448516573782252E-003  -1.1662916476161127E-003   1.1150767669361999E-003
+  -2.1657408247021813E-003  -1.4049273227882532E-003  -6.1690357417408179E-004
+  -2.2820978086922094E-003  -3.2338008012500470E-003   1.7856204905412163E-003
+          2               In the unit cell, what is the index of neighbour 343 of atom 1
+   3.0000000000000000       -0.0000000000000000       -1.0000000000000000     
+  -1.4049273227882532E-003   2.1657408247021813E-003  -6.1690357417408179E-004
+   1.1662916476161127E-003  -1.3448516573782252E-003  -1.1150767669361999E-003
+  -3.2338008012500470E-003   2.2820978086922094E-003   1.7856204905412163E-003
+          2               In the unit cell, what is the index of neighbour 344 of atom 1
+   3.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -1.3448516573782252E-003   1.1662916476161127E-003   1.1150767669361999E-003
+   2.1657408247021813E-003  -1.4049273227882532E-003   6.1690357417408179E-004
+  -2.2820978086922094E-003   3.2338008012500470E-003   1.7856204905412163E-003
+          2               In the unit cell, what is the index of neighbour 345 of atom 1
+  -3.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -1.3448516573782252E-003   1.1150767669361999E-003  -1.1662916476161127E-003
+  -2.2820978086922094E-003   1.7856204905412163E-003  -3.2338008012500470E-003
+  -2.1657408247021813E-003  -6.1690357417408179E-004  -1.4049273227882532E-003
+          2               In the unit cell, what is the index of neighbour 346 of atom 1
+  -0.0000000000000000        3.0000000000000000       -3.0000000000000000     
+  -1.4049273227882532E-003   2.1657408247021813E-003   6.1690357417408179E-004
+   1.1662916476161127E-003  -1.3448516573782252E-003   1.1150767669361999E-003
+   3.2338008012500470E-003  -2.2820978086922094E-003   1.7856204905412163E-003
+          2               In the unit cell, what is the index of neighbour 347 of atom 1
+  -0.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+   1.7856204905412163E-003   3.2338008012500470E-003   2.2820978086922094E-003
+   6.1690357417408179E-004  -1.4049273227882532E-003  -2.1657408247021813E-003
+  -1.1150767669361999E-003  -1.1662916476161127E-003  -1.3448516573782252E-003
+          2               In the unit cell, what is the index of neighbour 348 of atom 1
+   3.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -1.3448516573782252E-003   1.1150767669361999E-003   1.1662916476161127E-003
+  -2.2820978086922094E-003   1.7856204905412163E-003   3.2338008012500470E-003
+   2.1657408247021813E-003   6.1690357417408179E-004  -1.4049273227882532E-003
+          2               In the unit cell, what is the index of neighbour 349 of atom 1
+  -1.0000000000000000        3.0000000000000000       -3.0000000000000000     
+  -1.4049273227882532E-003  -6.1690357417408179E-004  -2.1657408247021813E-003
+  -3.2338008012500470E-003   1.7856204905412163E-003  -2.2820978086922094E-003
+  -1.1662916476161127E-003   1.1150767669361999E-003  -1.3448516573782252E-003
+          2               In the unit cell, what is the index of neighbour 350 of atom 1
+  -3.0000000000000000        3.0000000000000000        0.0000000000000000     
+   1.7856204905412163E-003  -2.2820978086922094E-003   3.2338008012500470E-003
+   1.1150767669361999E-003  -1.3448516573782252E-003   1.1662916476161127E-003
+   6.1690357417408179E-004   2.1657408247021813E-003  -1.4049273227882532E-003
+          2               In the unit cell, what is the index of neighbour 351 of atom 1
+  -3.0000000000000000        0.0000000000000000        3.0000000000000000     
+   1.7856204905412163E-003   3.2338008012500470E-003  -2.2820978086922094E-003
+   6.1690357417408179E-004  -1.4049273227882532E-003   2.1657408247021813E-003
+   1.1150767669361999E-003   1.1662916476161127E-003  -1.3448516573782252E-003
+          2               In the unit cell, what is the index of neighbour 352 of atom 1
+  -3.0000000000000000        0.0000000000000000       -1.0000000000000000     
+  -1.4049273227882532E-003   6.1690357417408179E-004  -2.1657408247021813E-003
+   3.2338008012500470E-003   1.7856204905412163E-003   2.2820978086922094E-003
+  -1.1662916476161127E-003  -1.1150767669361999E-003  -1.3448516573782252E-003
+          2               In the unit cell, what is the index of neighbour 353 of atom 1
+  -1.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -1.3448516573782252E-003  -1.1150767669361999E-003  -1.1662916476161127E-003
+   2.2820978086922094E-003   1.7856204905412163E-003   3.2338008012500470E-003
+  -2.1657408247021813E-003   6.1690357417408179E-004  -1.4049273227882532E-003
+          2               In the unit cell, what is the index of neighbour 354 of atom 1
+   1.0000000000000000        1.0000000000000000        1.0000000000000000     
+   1.1968318141946609E-003  -3.7329039280132030E-004  -3.7329039280132030E-004
+  -3.7329039280132030E-004   1.1968318141946609E-003  -3.7329039280132030E-004
+  -3.7329039280132030E-004  -3.7329039280132030E-004   1.1968318141946609E-003
+          2               In the unit cell, what is the index of neighbour 355 of atom 1
+   1.0000000000000000       -4.0000000000000000        1.0000000000000000     
+   1.1968318141946609E-003   3.7329039280132030E-004  -3.7329039280132030E-004
+   3.7329039280132030E-004   1.1968318141946609E-003   3.7329039280132030E-004
+  -3.7329039280132030E-004   3.7329039280132030E-004   1.1968318141946609E-003
+          2               In the unit cell, what is the index of neighbour 356 of atom 1
+  -4.0000000000000000        1.0000000000000000        1.0000000000000000     
+   1.1968318141946609E-003   3.7329039280132030E-004   3.7329039280132030E-004
+   3.7329039280132030E-004   1.1968318141946609E-003  -3.7329039280132030E-004
+   3.7329039280132030E-004  -3.7329039280132030E-004   1.1968318141946609E-003
+          2               In the unit cell, what is the index of neighbour 357 of atom 1
+   1.0000000000000000        1.0000000000000000       -4.0000000000000000     
+   1.1968318141946609E-003  -3.7329039280132030E-004   3.7329039280132030E-004
+  -3.7329039280132030E-004   1.1968318141946609E-003   3.7329039280132030E-004
+   3.7329039280132030E-004   3.7329039280132030E-004   1.1968318141946609E-003
+          1               In the unit cell, what is the index of neighbour 358 of atom 1
+   3.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -1.3208140926719196E-003   1.7244235923099044E-004   3.5958336298026977E-004
+   1.7244235923099044E-004  -1.2876584187018845E-003  -1.2678114477064847E-003
+  -3.5958336298026977E-004   1.2678114477064847E-003   5.0641978454207587E-004
+          1               In the unit cell, what is the index of neighbour 359 of atom 1
+   3.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+  -1.2876584187018845E-003   1.2678114477064847E-003   1.7244235923099044E-004
+  -1.2678114477064847E-003   5.0641978454207587E-004   3.5958336298026977E-004
+   1.7244235923099044E-004  -3.5958336298026977E-004  -1.3208140926719196E-003
+          1               In the unit cell, what is the index of neighbour 360 of atom 1
+   3.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+  -1.2876584187018845E-003   1.7244235923099044E-004   1.2678114477064847E-003
+   1.7244235923099044E-004  -1.3208140926719196E-003  -3.5958336298026977E-004
+  -1.2678114477064847E-003   3.5958336298026977E-004   5.0641978454207587E-004
+          1               In the unit cell, what is the index of neighbour 361 of atom 1
+   3.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   5.0641978454207587E-004  -1.2678114477064847E-003  -3.5958336298026977E-004
+   1.2678114477064847E-003  -1.2876584187018845E-003  -1.7244235923099044E-004
+   3.5958336298026977E-004  -1.7244235923099044E-004  -1.3208140926719196E-003
+          1               In the unit cell, what is the index of neighbour 362 of atom 1
+  -3.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   5.0641978454207587E-004   1.2678114477064847E-003   3.5958336298026977E-004
+  -1.2678114477064847E-003  -1.2876584187018845E-003  -1.7244235923099044E-004
+  -3.5958336298026977E-004  -1.7244235923099044E-004  -1.3208140926719196E-003
+          1               In the unit cell, what is the index of neighbour 363 of atom 1
+  -3.0000000000000000        3.0000000000000000        1.0000000000000000     
+  -1.2876584187018845E-003   1.7244235923099044E-004  -1.2678114477064847E-003
+   1.7244235923099044E-004  -1.3208140926719196E-003   3.5958336298026977E-004
+   1.2678114477064847E-003  -3.5958336298026977E-004   5.0641978454207587E-004
+          1               In the unit cell, what is the index of neighbour 364 of atom 1
+   3.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -1.3208140926719196E-003   3.5958336298026977E-004   1.7244235923099044E-004
+  -3.5958336298026977E-004   5.0641978454207587E-004   1.2678114477064847E-003
+   1.7244235923099044E-004  -1.2678114477064847E-003  -1.2876584187018845E-003
+          1               In the unit cell, what is the index of neighbour 365 of atom 1
+  -1.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -1.3208140926719196E-003  -1.7244235923099044E-004  -3.5958336298026977E-004
+  -1.7244235923099044E-004  -1.2876584187018845E-003  -1.2678114477064847E-003
+   3.5958336298026977E-004   1.2678114477064847E-003   5.0641978454207587E-004
+          1               In the unit cell, what is the index of neighbour 366 of atom 1
+   1.0000000000000000       -3.0000000000000000        3.0000000000000000     
+   5.0641978454207587E-004   1.2678114477064847E-003  -3.5958336298026977E-004
+  -1.2678114477064847E-003  -1.2876584187018845E-003   1.7244235923099044E-004
+   3.5958336298026977E-004   1.7244235923099044E-004  -1.3208140926719196E-003
+          1               In the unit cell, what is the index of neighbour 367 of atom 1
+   1.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -1.3208140926719196E-003   3.5958336298026977E-004  -1.7244235923099044E-004
+  -3.5958336298026977E-004   5.0641978454207587E-004  -1.2678114477064847E-003
+  -1.7244235923099044E-004   1.2678114477064847E-003  -1.2876584187018845E-003
+          1               In the unit cell, what is the index of neighbour 368 of atom 1
+   1.0000000000000000        3.0000000000000000       -3.0000000000000000     
+   5.0641978454207587E-004  -3.5958336298026977E-004   1.2678114477064847E-003
+   3.5958336298026977E-004  -1.3208140926719196E-003   1.7244235923099044E-004
+  -1.2678114477064847E-003   1.7244235923099044E-004  -1.2876584187018845E-003
+          1               In the unit cell, what is the index of neighbour 369 of atom 1
+   1.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+  -1.2876584187018845E-003  -1.2678114477064847E-003  -1.7244235923099044E-004
+   1.2678114477064847E-003   5.0641978454207587E-004   3.5958336298026977E-004
+  -1.7244235923099044E-004  -3.5958336298026977E-004  -1.3208140926719196E-003
+          1               In the unit cell, what is the index of neighbour 370 of atom 1
+  -1.0000000000000000       -3.0000000000000000        3.0000000000000000     
+   5.0641978454207587E-004   3.5958336298026977E-004  -1.2678114477064847E-003
+  -3.5958336298026977E-004  -1.3208140926719196E-003   1.7244235923099044E-004
+   1.2678114477064847E-003   1.7244235923099044E-004  -1.2876584187018845E-003
+          1               In the unit cell, what is the index of neighbour 371 of atom 1
+  -1.0000000000000000        1.0000000000000000        3.0000000000000000     
+  -1.2876584187018845E-003  -1.7244235923099044E-004   1.2678114477064847E-003
+  -1.7244235923099044E-004  -1.3208140926719196E-003   3.5958336298026977E-004
+  -1.2678114477064847E-003  -3.5958336298026977E-004   5.0641978454207587E-004
+          1               In the unit cell, what is the index of neighbour 372 of atom 1
+   1.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -1.3208140926719196E-003  -1.7244235923099044E-004   3.5958336298026977E-004
+  -1.7244235923099044E-004  -1.2876584187018845E-003   1.2678114477064847E-003
+  -3.5958336298026977E-004  -1.2678114477064847E-003   5.0641978454207587E-004
+          1               In the unit cell, what is the index of neighbour 373 of atom 1
+  -3.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -1.3208140926719196E-003  -3.5958336298026977E-004   1.7244235923099044E-004
+   3.5958336298026977E-004   5.0641978454207587E-004  -1.2678114477064847E-003
+   1.7244235923099044E-004   1.2678114477064847E-003  -1.2876584187018845E-003
+          1               In the unit cell, what is the index of neighbour 374 of atom 1
+  -3.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -1.3208140926719196E-003   1.7244235923099044E-004  -3.5958336298026977E-004
+   1.7244235923099044E-004  -1.2876584187018845E-003   1.2678114477064847E-003
+   3.5958336298026977E-004  -1.2678114477064847E-003   5.0641978454207587E-004
+          1               In the unit cell, what is the index of neighbour 375 of atom 1
+  -3.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   5.0641978454207587E-004   3.5958336298026977E-004   1.2678114477064847E-003
+  -3.5958336298026977E-004  -1.3208140926719196E-003  -1.7244235923099044E-004
+  -1.2678114477064847E-003  -1.7244235923099044E-004  -1.2876584187018845E-003
+          1               In the unit cell, what is the index of neighbour 376 of atom 1
+  -1.0000000000000000        3.0000000000000000        1.0000000000000000     
+  -1.2876584187018845E-003   1.2678114477064847E-003  -1.7244235923099044E-004
+  -1.2678114477064847E-003   5.0641978454207587E-004  -3.5958336298026977E-004
+  -1.7244235923099044E-004   3.5958336298026977E-004  -1.3208140926719196E-003
+          1               In the unit cell, what is the index of neighbour 377 of atom 1
+  -1.0000000000000000        3.0000000000000000       -3.0000000000000000     
+   5.0641978454207587E-004  -1.2678114477064847E-003   3.5958336298026977E-004
+   1.2678114477064847E-003  -1.2876584187018845E-003   1.7244235923099044E-004
+  -3.5958336298026977E-004   1.7244235923099044E-004  -1.3208140926719196E-003
+          1               In the unit cell, what is the index of neighbour 378 of atom 1
+   1.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+  -1.2876584187018845E-003  -1.7244235923099044E-004  -1.2678114477064847E-003
+  -1.7244235923099044E-004  -1.3208140926719196E-003  -3.5958336298026977E-004
+   1.2678114477064847E-003   3.5958336298026977E-004   5.0641978454207587E-004
+          1               In the unit cell, what is the index of neighbour 379 of atom 1
+  -1.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -1.3208140926719196E-003  -3.5958336298026977E-004  -1.7244235923099044E-004
+   3.5958336298026977E-004   5.0641978454207587E-004   1.2678114477064847E-003
+  -1.7244235923099044E-004  -1.2678114477064847E-003  -1.2876584187018845E-003
+          1               In the unit cell, what is the index of neighbour 380 of atom 1
+  -3.0000000000000000        1.0000000000000000        3.0000000000000000     
+  -1.2876584187018845E-003  -1.2678114477064847E-003   1.7244235923099044E-004
+   1.2678114477064847E-003   5.0641978454207587E-004  -3.5958336298026977E-004
+   1.7244235923099044E-004   3.5958336298026977E-004  -1.3208140926719196E-003
+          1               In the unit cell, what is the index of neighbour 381 of atom 1
+   3.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   5.0641978454207587E-004  -3.5958336298026977E-004  -1.2678114477064847E-003
+   3.5958336298026977E-004  -1.3208140926719196E-003  -1.7244235923099044E-004
+   1.2678114477064847E-003  -1.7244235923099044E-004  -1.2876584187018845E-003
+          2               In the unit cell, what is the index of neighbour 382 of atom 1
+   1.0000000000000000       -4.0000000000000000        2.0000000000000000     
+   5.1238676465033945E-005  -3.7898819274100942E-003  -1.9181199681148147E-003
+   1.7263059441239737E-004   1.3319893662783306E-003  -4.3582914669857271E-004
+  -2.3667315081662556E-003  -3.4091591460227006E-003   1.0889842509910629E-003
+          2               In the unit cell, what is the index of neighbour 383 of atom 1
+   1.0000000000000000       -4.0000000000000000        0.0000000000000000     
+   1.3319893662783306E-003   1.7263059441239737E-004   4.3582914669857271E-004
+  -3.7898819274100942E-003   5.1238676465033945E-005   1.9181199681148147E-003
+   3.4091591460227006E-003   2.3667315081662556E-003   1.0889842509910629E-003
+          2               In the unit cell, what is the index of neighbour 384 of atom 1
+  -0.0000000000000000       -4.0000000000000000        2.0000000000000000     
+   5.1238676465033945E-005   1.9181199681148147E-003   3.7898819274100942E-003
+   2.3667315081662556E-003   1.0889842509910629E-003  -3.4091591460227006E-003
+  -1.7263059441239737E-004  -4.3582914669857271E-004   1.3319893662783306E-003
+          2               In the unit cell, what is the index of neighbour 385 of atom 1
+   0.0000000000000000       -4.0000000000000000        1.0000000000000000     
+   1.0889842509910629E-003   2.3667315081662556E-003   3.4091591460227006E-003
+   1.9181199681148147E-003   5.1238676465033945E-005  -3.7898819274100942E-003
+   4.3582914669857271E-004   1.7263059441239737E-004   1.3319893662783306E-003
+          2               In the unit cell, what is the index of neighbour 386 of atom 1
+  -3.0000000000000000        2.0000000000000000        2.0000000000000000     
+  -2.8676936009071325E-004   4.0708704983951611E-005   4.0708704983951611E-005
+  -1.9796733174232478E-004   8.9082535040815164E-004  -9.7762163664526507E-004
+  -1.9796733174232478E-004  -9.7762163664526507E-004   8.9082535040815164E-004
+          2               In the unit cell, what is the index of neighbour 387 of atom 1
+   0.0000000000000000        1.0000000000000000       -4.0000000000000000     
+   1.0889842509910629E-003   3.4091591460227006E-003   2.3667315081662556E-003
+   4.3582914669857271E-004   1.3319893662783306E-003   1.7263059441239737E-004
+   1.9181199681148147E-003  -3.7898819274100942E-003   5.1238676465033945E-005
+          2               In the unit cell, what is the index of neighbour 388 of atom 1
+  -0.0000000000000000        1.0000000000000000        2.0000000000000000     
+   1.3319893662783306E-003   4.3582914669857271E-004  -1.7263059441239737E-004
+   3.4091591460227006E-003   1.0889842509910629E-003  -2.3667315081662556E-003
+   3.7898819274100942E-003  -1.9181199681148147E-003   5.1238676465033945E-005
+          2               In the unit cell, what is the index of neighbour 389 of atom 1
+  -0.0000000000000000        2.0000000000000000       -4.0000000000000000     
+   5.1238676465033945E-005   3.7898819274100942E-003   1.9181199681148147E-003
+  -1.7263059441239737E-004   1.3319893662783306E-003  -4.3582914669857271E-004
+   2.3667315081662556E-003  -3.4091591460227006E-003   1.0889842509910629E-003
+          2               In the unit cell, what is the index of neighbour 390 of atom 1
+  -2.0000000000000000       -3.0000000000000000        2.0000000000000000     
+   8.9082535040815164E-004   9.7762163664526507E-004   1.9796733174232478E-004
+   9.7762163664526507E-004   8.9082535040815164E-004  -1.9796733174232478E-004
+  -4.0708704983951611E-005   4.0708704983951611E-005  -2.8676936009071325E-004
+          2               In the unit cell, what is the index of neighbour 391 of atom 1
+  -0.0000000000000000        2.0000000000000000        1.0000000000000000     
+   1.3319893662783306E-003  -1.7263059441239737E-004   4.3582914669857271E-004
+   3.7898819274100942E-003   5.1238676465033945E-005  -1.9181199681148147E-003
+   3.4091591460227006E-003  -2.3667315081662556E-003   1.0889842509910629E-003
+          2               In the unit cell, what is the index of neighbour 392 of atom 1
+   2.0000000000000000       -4.0000000000000000        1.0000000000000000     
+   1.0889842509910629E-003  -3.4091591460227006E-003  -2.3667315081662556E-003
+  -4.3582914669857271E-004   1.3319893662783306E-003   1.7263059441239737E-004
+  -1.9181199681148147E-003  -3.7898819274100942E-003   5.1238676465033945E-005
+          2               In the unit cell, what is the index of neighbour 393 of atom 1
+   2.0000000000000000        1.0000000000000000       -4.0000000000000000     
+   1.0889842509910629E-003  -2.3667315081662556E-003  -3.4091591460227006E-003
+  -1.9181199681148147E-003   5.1238676465033945E-005  -3.7898819274100942E-003
+  -4.3582914669857271E-004   1.7263059441239737E-004   1.3319893662783306E-003
+          2               In the unit cell, what is the index of neighbour 394 of atom 1
+   2.0000000000000000       -0.0000000000000000        1.0000000000000000     
+   5.1238676465033945E-005   3.7898819274100942E-003  -1.9181199681148147E-003
+  -1.7263059441239737E-004   1.3319893662783306E-003   4.3582914669857271E-004
+  -2.3667315081662556E-003   3.4091591460227006E-003   1.0889842509910629E-003
+          2               In the unit cell, what is the index of neighbour 395 of atom 1
+   2.0000000000000000       -3.0000000000000000        2.0000000000000000     
+   8.9082535040815164E-004  -1.9796733174232478E-004  -9.7762163664526507E-004
+   4.0708704983951611E-005  -2.8676936009071325E-004   4.0708704983951611E-005
+  -9.7762163664526507E-004  -1.9796733174232478E-004   8.9082535040815164E-004
+          2               In the unit cell, what is the index of neighbour 396 of atom 1
+   2.0000000000000000       -2.0000000000000000       -3.0000000000000000     
+  -2.8676936009071325E-004  -4.0708704983951611E-005   4.0708704983951611E-005
+   1.9796733174232478E-004   8.9082535040815164E-004   9.7762163664526507E-004
+  -1.9796733174232478E-004   9.7762163664526507E-004   8.9082535040815164E-004
+          2               In the unit cell, what is the index of neighbour 397 of atom 1
+   2.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   8.9082535040815164E-004   1.9796733174232478E-004  -9.7762163664526507E-004
+  -4.0708704983951611E-005  -2.8676936009071325E-004  -4.0708704983951611E-005
+  -9.7762163664526507E-004   1.9796733174232478E-004   8.9082535040815164E-004
+          2               In the unit cell, what is the index of neighbour 398 of atom 1
+  -4.0000000000000000        0.0000000000000000        1.0000000000000000     
+   5.1238676465033945E-005   1.9181199681148147E-003  -3.7898819274100942E-003
+   2.3667315081662556E-003   1.0889842509910629E-003   3.4091591460227006E-003
+   1.7263059441239737E-004   4.3582914669857271E-004   1.3319893662783306E-003
+          2               In the unit cell, what is the index of neighbour 399 of atom 1
+  -2.0000000000000000        2.0000000000000000       -3.0000000000000000     
+   8.9082535040815164E-004   1.9796733174232478E-004   9.7762163664526507E-004
+  -4.0708704983951611E-005  -2.8676936009071325E-004   4.0708704983951611E-005
+   9.7762163664526507E-004  -1.9796733174232478E-004   8.9082535040815164E-004
+          2               In the unit cell, what is the index of neighbour 400 of atom 1
+  -4.0000000000000000        1.0000000000000000       -0.0000000000000000     
+   5.1238676465033945E-005  -3.7898819274100942E-003   1.9181199681148147E-003
+   1.7263059441239737E-004   1.3319893662783306E-003   4.3582914669857271E-004
+   2.3667315081662556E-003   3.4091591460227006E-003   1.0889842509910629E-003
+          2               In the unit cell, what is the index of neighbour 401 of atom 1
+  -2.0000000000000000        2.0000000000000000        2.0000000000000000     
+  -2.8676936009071325E-004  -4.0708704983951611E-005  -4.0708704983951611E-005
+   1.9796733174232478E-004   8.9082535040815164E-004  -9.7762163664526507E-004
+   1.9796733174232478E-004  -9.7762163664526507E-004   8.9082535040815164E-004
+          2               In the unit cell, what is the index of neighbour 402 of atom 1
+  -4.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   1.0889842509910629E-003   2.3667315081662556E-003  -3.4091591460227006E-003
+   1.9181199681148147E-003   5.1238676465033945E-005   3.7898819274100942E-003
+  -4.3582914669857271E-004  -1.7263059441239737E-004   1.3319893662783306E-003
+          2               In the unit cell, what is the index of neighbour 403 of atom 1
+   2.0000000000000000        0.0000000000000000       -4.0000000000000000     
+   1.3319893662783306E-003  -1.7263059441239737E-004  -4.3582914669857271E-004
+   3.7898819274100942E-003   5.1238676465033945E-005   1.9181199681148147E-003
+  -3.4091591460227006E-003   2.3667315081662556E-003   1.0889842509910629E-003
+          2               In the unit cell, what is the index of neighbour 404 of atom 1
+   1.0000000000000000        0.0000000000000000       -4.0000000000000000     
+   1.3319893662783306E-003   4.3582914669857271E-004   1.7263059441239737E-004
+   3.4091591460227006E-003   1.0889842509910629E-003   2.3667315081662556E-003
+  -3.7898819274100942E-003   1.9181199681148147E-003   5.1238676465033945E-005
+          2               In the unit cell, what is the index of neighbour 405 of atom 1
+  -4.0000000000000000        2.0000000000000000        1.0000000000000000     
+   1.3319893662783306E-003  -4.3582914669857271E-004   1.7263059441239737E-004
+  -3.4091591460227006E-003   1.0889842509910629E-003  -2.3667315081662556E-003
+  -3.7898819274100942E-003  -1.9181199681148147E-003   5.1238676465033945E-005
+          2               In the unit cell, what is the index of neighbour 406 of atom 1
+   1.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   1.0889842509910629E-003   3.4091591460227006E-003  -2.3667315081662556E-003
+   4.3582914669857271E-004   1.3319893662783306E-003  -1.7263059441239737E-004
+  -1.9181199681148147E-003   3.7898819274100942E-003   5.1238676465033945E-005
+          2               In the unit cell, what is the index of neighbour 407 of atom 1
+  -4.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   1.0889842509910629E-003  -3.4091591460227006E-003   2.3667315081662556E-003
+  -4.3582914669857271E-004   1.3319893662783306E-003  -1.7263059441239737E-004
+   1.9181199681148147E-003   3.7898819274100942E-003   5.1238676465033945E-005
+          2               In the unit cell, what is the index of neighbour 408 of atom 1
+   2.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   8.9082535040815164E-004  -9.7762163664526507E-004   1.9796733174232478E-004
+  -9.7762163664526507E-004   8.9082535040815164E-004   1.9796733174232478E-004
+  -4.0708704983951611E-005  -4.0708704983951611E-005  -2.8676936009071325E-004
+          2               In the unit cell, what is the index of neighbour 409 of atom 1
+  -4.0000000000000000        1.0000000000000000        2.0000000000000000     
+   1.3319893662783306E-003   1.7263059441239737E-004  -4.3582914669857271E-004
+  -3.7898819274100942E-003   5.1238676465033945E-005  -1.9181199681148147E-003
+  -3.4091591460227006E-003  -2.3667315081662556E-003   1.0889842509910629E-003
+          2               In the unit cell, what is the index of neighbour 410 of atom 1
+   2.0000000000000000        2.0000000000000000       -3.0000000000000000     
+   8.9082535040815164E-004  -9.7762163664526507E-004  -1.9796733174232478E-004
+  -9.7762163664526507E-004   8.9082535040815164E-004  -1.9796733174232478E-004
+   4.0708704983951611E-005   4.0708704983951611E-005  -2.8676936009071325E-004
+          2               In the unit cell, what is the index of neighbour 411 of atom 1
+   1.0000000000000000        2.0000000000000000       -4.0000000000000000     
+   5.1238676465033945E-005  -1.9181199681148147E-003  -3.7898819274100942E-003
+  -2.3667315081662556E-003   1.0889842509910629E-003  -3.4091591460227006E-003
+   1.7263059441239737E-004  -4.3582914669857271E-004   1.3319893662783306E-003
+          2               In the unit cell, what is the index of neighbour 412 of atom 1
+   2.0000000000000000        1.0000000000000000       -0.0000000000000000     
+   5.1238676465033945E-005  -1.9181199681148147E-003   3.7898819274100942E-003
+  -2.3667315081662556E-003   1.0889842509910629E-003   3.4091591460227006E-003
+  -1.7263059441239737E-004   4.3582914669857271E-004   1.3319893662783306E-003
+          2               In the unit cell, what is the index of neighbour 413 of atom 1
+   1.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   1.0889842509910629E-003  -2.3667315081662556E-003   3.4091591460227006E-003
+  -1.9181199681148147E-003   5.1238676465033945E-005   3.7898819274100942E-003
+   4.3582914669857271E-004  -1.7263059441239737E-004   1.3319893662783306E-003
+          2               In the unit cell, what is the index of neighbour 414 of atom 1
+   2.0000000000000000       -4.0000000000000000        0.0000000000000000     
+   1.3319893662783306E-003  -4.3582914669857271E-004  -1.7263059441239737E-004
+  -3.4091591460227006E-003   1.0889842509910629E-003   2.3667315081662556E-003
+   3.7898819274100942E-003   1.9181199681148147E-003   5.1238676465033945E-005
+          2               In the unit cell, what is the index of neighbour 415 of atom 1
+   2.0000000000000000       -3.0000000000000000       -2.0000000000000000     
+  -2.8676936009071325E-004   4.0708704983951611E-005  -4.0708704983951611E-005
+  -1.9796733174232478E-004   8.9082535040815164E-004   9.7762163664526507E-004
+   1.9796733174232478E-004   9.7762163664526507E-004   8.9082535040815164E-004
+          2               In the unit cell, what is the index of neighbour 416 of atom 1
+  -3.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   8.9082535040815164E-004   9.7762163664526507E-004  -1.9796733174232478E-004
+   9.7762163664526507E-004   8.9082535040815164E-004   1.9796733174232478E-004
+   4.0708704983951611E-005  -4.0708704983951611E-005  -2.8676936009071325E-004
+          2               In the unit cell, what is the index of neighbour 417 of atom 1
+  -3.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   8.9082535040815164E-004  -1.9796733174232478E-004   9.7762163664526507E-004
+   4.0708704983951611E-005  -2.8676936009071325E-004  -4.0708704983951611E-005
+   9.7762163664526507E-004   1.9796733174232478E-004   8.9082535040815164E-004
+        417               How many neighbours does atom   2 have
+          2               In the unit cell, what is the index of neighbour 1 of atom 2
+   0.0000000000000000        0.0000000000000000        0.0000000000000000     
+   7.9439703195447935        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        7.9439703195447944        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        7.9439703195447935     
+          1               In the unit cell, what is the index of neighbour 2 of atom 2
+   0.0000000000000000        0.0000000000000000        0.0000000000000000     
+  -1.7327021564773066       -1.5080726435904639       -1.5080726435904639     
+  -1.5080726435904639       -1.7327021564773066       -1.5080726435904639     
+  -1.5080726435904639       -1.5080726435904639       -1.7327021564773066     
+          1               In the unit cell, what is the index of neighbour 3 of atom 2
+   0.0000000000000000        1.0000000000000000       -0.0000000000000000     
+  -1.7327021564773066        1.5080726435904639       -1.5080726435904639     
+   1.5080726435904639       -1.7327021564773066        1.5080726435904639     
+  -1.5080726435904639        1.5080726435904639       -1.7327021564773066     
+          1               In the unit cell, what is the index of neighbour 4 of atom 2
+   0.0000000000000000       -0.0000000000000000        1.0000000000000000     
+  -1.7327021564773066       -1.5080726435904639        1.5080726435904639     
+  -1.5080726435904639       -1.7327021564773066        1.5080726435904639     
+   1.5080726435904639        1.5080726435904639       -1.7327021564773066     
+          1               In the unit cell, what is the index of neighbour 5 of atom 2
+   1.0000000000000000        0.0000000000000000       -0.0000000000000000     
+  -1.7327021564773066        1.5080726435904639        1.5080726435904639     
+   1.5080726435904639       -1.7327021564773066       -1.5080726435904639     
+   1.5080726435904639       -1.5080726435904639       -1.7327021564773066     
+          2               In the unit cell, what is the index of neighbour 6 of atom 2
+   1.0000000000000000        0.0000000000000000       -0.0000000000000000     
+   2.0911791543581533E-002 -0.11095530031362276      -0.11095530031362276     
+  0.11095530031362276      -0.11794832369359731       -9.8082135082945110E-002
+  0.11095530031362276       -9.8082135082945110E-002 -0.11794832369359731     
+          2               In the unit cell, what is the index of neighbour 7 of atom 2
+  -1.0000000000000000       -0.0000000000000000        0.0000000000000000     
+   2.0911791543581533E-002  0.11095530031362276       0.11095530031362276     
+ -0.11095530031362276      -0.11794832369359731       -9.8082135082945110E-002
+ -0.11095530031362276       -9.8082135082945110E-002 -0.11794832369359731     
+          2               In the unit cell, what is the index of neighbour 8 of atom 2
+   1.0000000000000000        0.0000000000000000       -1.0000000000000000     
+ -0.11794832369359731       0.11095530031362276        9.8082135082945110E-002
+ -0.11095530031362276        2.0911791543581533E-002  0.11095530031362276     
+   9.8082135082945110E-002 -0.11095530031362276      -0.11794832369359731     
+          2               In the unit cell, what is the index of neighbour 9 of atom 2
+   0.0000000000000000       -0.0000000000000000        1.0000000000000000     
+ -0.11794832369359731       -9.8082135082945110E-002  0.11095530031362276     
+  -9.8082135082945110E-002 -0.11794832369359731       0.11095530031362276     
+ -0.11095530031362276      -0.11095530031362276        2.0911791543581533E-002
+          2               In the unit cell, what is the index of neighbour 10 of atom 2
+   0.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   2.0911791543581533E-002 -0.11095530031362276       0.11095530031362276     
+  0.11095530031362276      -0.11794832369359731        9.8082135082945110E-002
+ -0.11095530031362276        9.8082135082945110E-002 -0.11794832369359731     
+          2               In the unit cell, what is the index of neighbour 11 of atom 2
+   1.0000000000000000       -1.0000000000000000        0.0000000000000000     
+ -0.11794832369359731        9.8082135082945110E-002  0.11095530031362276     
+   9.8082135082945110E-002 -0.11794832369359731      -0.11095530031362276     
+ -0.11095530031362276       0.11095530031362276        2.0911791543581533E-002
+          2               In the unit cell, what is the index of neighbour 12 of atom 2
+   0.0000000000000000        1.0000000000000000       -0.0000000000000000     
+ -0.11794832369359731       0.11095530031362276       -9.8082135082945110E-002
+ -0.11095530031362276        2.0911791543581533E-002 -0.11095530031362276     
+  -9.8082135082945110E-002  0.11095530031362276      -0.11794832369359731     
+          2               In the unit cell, what is the index of neighbour 13 of atom 2
+  -1.0000000000000000        1.0000000000000000       -0.0000000000000000     
+ -0.11794832369359731        9.8082135082945110E-002 -0.11095530031362276     
+   9.8082135082945110E-002 -0.11794832369359731       0.11095530031362276     
+  0.11095530031362276      -0.11095530031362276        2.0911791543581533E-002
+          2               In the unit cell, what is the index of neighbour 14 of atom 2
+  -1.0000000000000000       -0.0000000000000000        1.0000000000000000     
+ -0.11794832369359731      -0.11095530031362276        9.8082135082945110E-002
+  0.11095530031362276        2.0911791543581533E-002 -0.11095530031362276     
+   9.8082135082945110E-002  0.11095530031362276      -0.11794832369359731     
+          2               In the unit cell, what is the index of neighbour 15 of atom 2
+  -0.0000000000000000       -1.0000000000000000        0.0000000000000000     
+ -0.11794832369359731      -0.11095530031362276       -9.8082135082945110E-002
+  0.11095530031362276        2.0911791543581533E-002  0.11095530031362276     
+  -9.8082135082945110E-002 -0.11095530031362276      -0.11794832369359731     
+          2               In the unit cell, what is the index of neighbour 16 of atom 2
+  -0.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   2.0911791543581533E-002  0.11095530031362276      -0.11095530031362276     
+ -0.11095530031362276      -0.11794832369359731        9.8082135082945110E-002
+  0.11095530031362276        9.8082135082945110E-002 -0.11794832369359731     
+          2               In the unit cell, what is the index of neighbour 17 of atom 2
+  -0.0000000000000000        0.0000000000000000       -1.0000000000000000     
+ -0.11794832369359731       -9.8082135082945110E-002 -0.11095530031362276     
+  -9.8082135082945110E-002 -0.11794832369359731      -0.11095530031362276     
+  0.11095530031362276       0.11095530031362276        2.0911791543581533E-002
+          1               In the unit cell, what is the index of neighbour 18 of atom 2
+   0.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -3.1398912329576147E-003  -1.2014573833330839E-002  -1.2014573833330839E-002
+   1.1852662561360489E-002   1.1174667322037216E-002  -2.0674491435763477E-002
+   1.1852662561360489E-002  -2.0674491435763477E-002   1.1174667322037216E-002
+          1               In the unit cell, what is the index of neighbour 19 of atom 2
+  -1.0000000000000000       -0.0000000000000000        1.0000000000000000     
+   1.1174667322037216E-002   2.0674491435763477E-002  -1.1852662561360489E-002
+   2.0674491435763477E-002   1.1174667322037216E-002   1.1852662561360489E-002
+   1.2014573833330839E-002  -1.2014573833330839E-002  -3.1398912329576147E-003
+          1               In the unit cell, what is the index of neighbour 20 of atom 2
+  -1.0000000000000000        1.0000000000000000       -0.0000000000000000     
+   1.1174667322037216E-002  -1.1852662561360489E-002   2.0674491435763477E-002
+   1.2014573833330839E-002  -3.1398912329576147E-003  -1.2014573833330839E-002
+   2.0674491435763477E-002   1.1852662561360489E-002   1.1174667322037216E-002
+          1               In the unit cell, what is the index of neighbour 21 of atom 2
+   0.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   1.1174667322037216E-002   1.1852662561360489E-002   2.0674491435763477E-002
+  -1.2014573833330839E-002  -3.1398912329576147E-003   1.2014573833330839E-002
+   2.0674491435763477E-002  -1.1852662561360489E-002   1.1174667322037216E-002
+          1               In the unit cell, what is the index of neighbour 22 of atom 2
+  -1.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -3.1398912329576147E-003   1.2014573833330839E-002   1.2014573833330839E-002
+  -1.1852662561360489E-002   1.1174667322037216E-002  -2.0674491435763477E-002
+  -1.1852662561360489E-002  -2.0674491435763477E-002   1.1174667322037216E-002
+          1               In the unit cell, what is the index of neighbour 23 of atom 2
+  -0.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   1.1174667322037216E-002   2.0674491435763477E-002   1.1852662561360489E-002
+   2.0674491435763477E-002   1.1174667322037216E-002  -1.1852662561360489E-002
+  -1.2014573833330839E-002   1.2014573833330839E-002  -3.1398912329576147E-003
+          1               In the unit cell, what is the index of neighbour 24 of atom 2
+   1.0000000000000000        1.0000000000000000       -0.0000000000000000     
+   1.1174667322037216E-002  -2.0674491435763477E-002   1.1852662561360489E-002
+  -2.0674491435763477E-002   1.1174667322037216E-002   1.1852662561360489E-002
+  -1.2014573833330839E-002  -1.2014573833330839E-002  -3.1398912329576147E-003
+          1               In the unit cell, what is the index of neighbour 25 of atom 2
+   1.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   1.1174667322037216E-002  -2.0674491435763477E-002  -1.1852662561360489E-002
+  -2.0674491435763477E-002   1.1174667322037216E-002  -1.1852662561360489E-002
+   1.2014573833330839E-002   1.2014573833330839E-002  -3.1398912329576147E-003
+          1               In the unit cell, what is the index of neighbour 26 of atom 2
+   1.0000000000000000       -0.0000000000000000        1.0000000000000000     
+   1.1174667322037216E-002   1.1852662561360489E-002  -2.0674491435763477E-002
+  -1.2014573833330839E-002  -3.1398912329576147E-003  -1.2014573833330839E-002
+  -2.0674491435763477E-002   1.1852662561360489E-002   1.1174667322037216E-002
+          1               In the unit cell, what is the index of neighbour 27 of atom 2
+   1.0000000000000000        0.0000000000000000       -1.0000000000000000     
+  -3.1398912329576147E-003  -1.2014573833330839E-002   1.2014573833330839E-002
+   1.1852662561360489E-002   1.1174667322037216E-002   2.0674491435763477E-002
+  -1.1852662561360489E-002   2.0674491435763477E-002   1.1174667322037216E-002
+          1               In the unit cell, what is the index of neighbour 28 of atom 2
+   1.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   1.1174667322037216E-002  -1.1852662561360489E-002  -2.0674491435763477E-002
+   1.2014573833330839E-002  -3.1398912329576147E-003   1.2014573833330839E-002
+  -2.0674491435763477E-002  -1.1852662561360489E-002   1.1174667322037216E-002
+          1               In the unit cell, what is the index of neighbour 29 of atom 2
+   1.0000000000000000       -1.0000000000000000        0.0000000000000000     
+  -3.1398912329576147E-003   1.2014573833330839E-002  -1.2014573833330839E-002
+  -1.1852662561360489E-002   1.1174667322037216E-002   2.0674491435763477E-002
+   1.1852662561360489E-002   2.0674491435763477E-002   1.1174667322037216E-002
+          2               In the unit cell, what is the index of neighbour 30 of atom 2
+   1.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -1.1742234757252688E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -1.1742234757252688E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        2.0535391349575469E-002
+          2               In the unit cell, what is the index of neighbour 31 of atom 2
+  -1.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -1.1742234757252688E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        2.0535391349575469E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -1.1742234757252688E-002
+          2               In the unit cell, what is the index of neighbour 32 of atom 2
+  -1.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -1.1742234757252688E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -1.1742234757252688E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        2.0535391349575469E-002
+          2               In the unit cell, what is the index of neighbour 33 of atom 2
+   1.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -1.1742234757252688E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        2.0535391349575469E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -1.1742234757252688E-002
+          2               In the unit cell, what is the index of neighbour 34 of atom 2
+  -1.0000000000000000        1.0000000000000000        1.0000000000000000     
+   2.0535391349575469E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -1.1742234757252688E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -1.1742234757252688E-002
+          2               In the unit cell, what is the index of neighbour 35 of atom 2
+   1.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   2.0535391349575469E-002   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -1.1742234757252688E-002   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -1.1742234757252688E-002
+          1               In the unit cell, what is the index of neighbour 36 of atom 2
+  -0.0000000000000000        0.0000000000000000       -1.0000000000000000     
+   1.4014354069401153E-002   5.9306822113245608E-003   7.5247802168495900E-002
+   5.9306822113245608E-003   1.4014354069401153E-002   7.5247802168495900E-002
+  -2.3209188989838210E-002  -2.3209188989838210E-002  -6.8198236727835787E-002
+          1               In the unit cell, what is the index of neighbour 37 of atom 2
+   0.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -6.8198236727835787E-002  -2.3209188989838210E-002   2.3209188989838210E-002
+   7.5247802168495900E-002   1.4014354069401153E-002  -5.9306822113245608E-003
+  -7.5247802168495900E-002  -5.9306822113245608E-003   1.4014354069401153E-002
+          1               In the unit cell, what is the index of neighbour 38 of atom 2
+   2.0000000000000000        0.0000000000000000       -1.0000000000000000     
+   1.4014354069401153E-002  -7.5247802168495900E-002  -5.9306822113245608E-003
+   2.3209188989838210E-002  -6.8198236727835787E-002  -2.3209188989838210E-002
+  -5.9306822113245608E-003   7.5247802168495900E-002   1.4014354069401153E-002
+          1               In the unit cell, what is the index of neighbour 39 of atom 2
+  -1.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   1.4014354069401153E-002   7.5247802168495900E-002  -5.9306822113245608E-003
+  -2.3209188989838210E-002  -6.8198236727835787E-002   2.3209188989838210E-002
+  -5.9306822113245608E-003  -7.5247802168495900E-002   1.4014354069401153E-002
+          1               In the unit cell, what is the index of neighbour 40 of atom 2
+  -0.0000000000000000       -1.0000000000000000        0.0000000000000000     
+   1.4014354069401153E-002   7.5247802168495900E-002   5.9306822113245608E-003
+  -2.3209188989838210E-002  -6.8198236727835787E-002  -2.3209188989838210E-002
+   5.9306822113245608E-003   7.5247802168495900E-002   1.4014354069401153E-002
+          1               In the unit cell, what is the index of neighbour 41 of atom 2
+   2.0000000000000000       -1.0000000000000000        0.0000000000000000     
+   1.4014354069401153E-002  -5.9306822113245608E-003  -7.5247802168495900E-002
+  -5.9306822113245608E-003   1.4014354069401153E-002   7.5247802168495900E-002
+   2.3209188989838210E-002  -2.3209188989838210E-002  -6.8198236727835787E-002
+          1               In the unit cell, what is the index of neighbour 42 of atom 2
+  -1.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   1.4014354069401153E-002  -5.9306822113245608E-003   7.5247802168495900E-002
+  -5.9306822113245608E-003   1.4014354069401153E-002  -7.5247802168495900E-002
+  -2.3209188989838210E-002   2.3209188989838210E-002  -6.8198236727835787E-002
+          1               In the unit cell, what is the index of neighbour 43 of atom 2
+   0.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   1.4014354069401153E-002   5.9306822113245608E-003  -7.5247802168495900E-002
+   5.9306822113245608E-003   1.4014354069401153E-002  -7.5247802168495900E-002
+   2.3209188989838210E-002   2.3209188989838210E-002  -6.8198236727835787E-002
+          1               In the unit cell, what is the index of neighbour 44 of atom 2
+   0.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -6.8198236727835787E-002   2.3209188989838210E-002  -2.3209188989838210E-002
+  -7.5247802168495900E-002   1.4014354069401153E-002  -5.9306822113245608E-003
+   7.5247802168495900E-002  -5.9306822113245608E-003   1.4014354069401153E-002
+          1               In the unit cell, what is the index of neighbour 45 of atom 2
+   0.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   1.4014354069401153E-002  -7.5247802168495900E-002   5.9306822113245608E-003
+   2.3209188989838210E-002  -6.8198236727835787E-002   2.3209188989838210E-002
+   5.9306822113245608E-003  -7.5247802168495900E-002   1.4014354069401153E-002
+          1               In the unit cell, what is the index of neighbour 46 of atom 2
+  -1.0000000000000000       -0.0000000000000000        0.0000000000000000     
+  -6.8198236727835787E-002  -2.3209188989838210E-002  -2.3209188989838210E-002
+   7.5247802168495900E-002   1.4014354069401153E-002   5.9306822113245608E-003
+   7.5247802168495900E-002   5.9306822113245608E-003   1.4014354069401153E-002
+          1               In the unit cell, what is the index of neighbour 47 of atom 2
+   2.0000000000000000        0.0000000000000000       -0.0000000000000000     
+  -6.8198236727835787E-002   2.3209188989838210E-002   2.3209188989838210E-002
+  -7.5247802168495900E-002   1.4014354069401153E-002   5.9306822113245608E-003
+  -7.5247802168495900E-002   5.9306822113245608E-003   1.4014354069401153E-002
+          2               In the unit cell, what is the index of neighbour 48 of atom 2
+   2.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   2.3081387039449478E-003   3.4586155018679998E-003   3.4586155018679998E-003
+  -5.5900124642419471E-003  -3.4377239595158901E-003   6.7853788432030403E-003
+  -5.5900124642419471E-003   6.7853788432030403E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 49 of atom 2
+  -1.0000000000000000       -1.0000000000000000        0.0000000000000000     
+  -3.4377239595158901E-003   6.7853788432030403E-003   5.5900124642419471E-003
+   6.7853788432030403E-003  -3.4377239595158901E-003   5.5900124642419471E-003
+  -3.4586155018679998E-003  -3.4586155018679998E-003   2.3081387039449478E-003
+          2               In the unit cell, what is the index of neighbour 50 of atom 2
+  -1.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -3.4377239595158901E-003   6.7853788432030403E-003  -5.5900124642419471E-003
+   6.7853788432030403E-003  -3.4377239595158901E-003  -5.5900124642419471E-003
+   3.4586155018679998E-003   3.4586155018679998E-003   2.3081387039449478E-003
+          2               In the unit cell, what is the index of neighbour 51 of atom 2
+   2.0000000000000000       -1.0000000000000000        0.0000000000000000     
+  -3.4377239595158901E-003  -5.5900124642419471E-003  -6.7853788432030403E-003
+   3.4586155018679998E-003   2.3081387039449478E-003  -3.4586155018679998E-003
+  -6.7853788432030403E-003   5.5900124642419471E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 52 of atom 2
+  -1.0000000000000000        0.0000000000000000       -1.0000000000000000     
+  -3.4377239595158901E-003   5.5900124642419471E-003   6.7853788432030403E-003
+  -3.4586155018679998E-003   2.3081387039449478E-003  -3.4586155018679998E-003
+   6.7853788432030403E-003   5.5900124642419471E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 53 of atom 2
+  -1.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   2.3081387039449478E-003  -3.4586155018679998E-003   3.4586155018679998E-003
+   5.5900124642419471E-003  -3.4377239595158901E-003  -6.7853788432030403E-003
+  -5.5900124642419471E-003  -6.7853788432030403E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 54 of atom 2
+   2.0000000000000000        0.0000000000000000       -1.0000000000000000     
+  -3.4377239595158901E-003  -6.7853788432030403E-003  -5.5900124642419471E-003
+  -6.7853788432030403E-003  -3.4377239595158901E-003   5.5900124642419471E-003
+   3.4586155018679998E-003  -3.4586155018679998E-003   2.3081387039449478E-003
+          2               In the unit cell, what is the index of neighbour 55 of atom 2
+   1.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   2.3081387039449478E-003  -5.5900124642419471E-003   5.5900124642419471E-003
+   3.4586155018679998E-003  -3.4377239595158901E-003  -6.7853788432030403E-003
+  -3.4586155018679998E-003  -6.7853788432030403E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 56 of atom 2
+   1.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -3.4377239595158901E-003   6.7853788432030403E-003   3.4586155018679998E-003
+   6.7853788432030403E-003  -3.4377239595158901E-003   3.4586155018679998E-003
+  -5.5900124642419471E-003  -5.5900124642419471E-003   2.3081387039449478E-003
+          2               In the unit cell, what is the index of neighbour 57 of atom 2
+   1.0000000000000000       -0.0000000000000000        1.0000000000000000     
+  -3.4377239595158901E-003  -3.4586155018679998E-003   6.7853788432030403E-003
+   5.5900124642419471E-003   2.3081387039449478E-003   5.5900124642419471E-003
+   6.7853788432030403E-003  -3.4586155018679998E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 58 of atom 2
+   0.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -3.4377239595158901E-003  -6.7853788432030403E-003   5.5900124642419471E-003
+  -6.7853788432030403E-003  -3.4377239595158901E-003  -5.5900124642419471E-003
+  -3.4586155018679998E-003   3.4586155018679998E-003   2.3081387039449478E-003
+          2               In the unit cell, what is the index of neighbour 59 of atom 2
+  -0.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -3.4377239595158901E-003  -3.4586155018679998E-003  -6.7853788432030403E-003
+   5.5900124642419471E-003   2.3081387039449478E-003  -5.5900124642419471E-003
+  -6.7853788432030403E-003   3.4586155018679998E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 60 of atom 2
+   1.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   2.3081387039449478E-003   5.5900124642419471E-003  -5.5900124642419471E-003
+  -3.4586155018679998E-003  -3.4377239595158901E-003  -6.7853788432030403E-003
+   3.4586155018679998E-003  -6.7853788432030403E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 61 of atom 2
+   0.0000000000000000        1.0000000000000000        1.0000000000000000     
+   2.3081387039449478E-003   5.5900124642419471E-003   5.5900124642419471E-003
+  -3.4586155018679998E-003  -3.4377239595158901E-003   6.7853788432030403E-003
+  -3.4586155018679998E-003   6.7853788432030403E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 62 of atom 2
+  -1.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -3.4377239595158901E-003  -5.5900124642419471E-003   6.7853788432030403E-003
+   3.4586155018679998E-003   2.3081387039449478E-003   3.4586155018679998E-003
+   6.7853788432030403E-003  -5.5900124642419471E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 63 of atom 2
+  -1.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   2.3081387039449478E-003   3.4586155018679998E-003  -3.4586155018679998E-003
+  -5.5900124642419471E-003  -3.4377239595158901E-003  -6.7853788432030403E-003
+   5.5900124642419471E-003  -6.7853788432030403E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 64 of atom 2
+  -0.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -3.4377239595158901E-003  -6.7853788432030403E-003  -3.4586155018679998E-003
+  -6.7853788432030403E-003  -3.4377239595158901E-003   3.4586155018679998E-003
+   5.5900124642419471E-003  -5.5900124642419471E-003   2.3081387039449478E-003
+          2               In the unit cell, what is the index of neighbour 65 of atom 2
+  -0.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   2.3081387039449478E-003  -3.4586155018679998E-003  -3.4586155018679998E-003
+   5.5900124642419471E-003  -3.4377239595158901E-003   6.7853788432030403E-003
+   5.5900124642419471E-003   6.7853788432030403E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 66 of atom 2
+   1.0000000000000000        1.0000000000000000       -0.0000000000000000     
+  -3.4377239595158901E-003   6.7853788432030403E-003  -3.4586155018679998E-003
+   6.7853788432030403E-003  -3.4377239595158901E-003  -3.4586155018679998E-003
+   5.5900124642419471E-003   5.5900124642419471E-003   2.3081387039449478E-003
+          2               In the unit cell, what is the index of neighbour 67 of atom 2
+   1.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -3.4377239595158901E-003   3.4586155018679998E-003   6.7853788432030403E-003
+  -5.5900124642419471E-003   2.3081387039449478E-003  -5.5900124642419471E-003
+   6.7853788432030403E-003   3.4586155018679998E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 68 of atom 2
+   0.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -3.4377239595158901E-003   5.5900124642419471E-003  -6.7853788432030403E-003
+  -3.4586155018679998E-003   2.3081387039449478E-003   3.4586155018679998E-003
+  -6.7853788432030403E-003  -5.5900124642419471E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 69 of atom 2
+  -2.0000000000000000        1.0000000000000000       -0.0000000000000000     
+  -3.4377239595158901E-003   3.4586155018679998E-003  -6.7853788432030403E-003
+  -5.5900124642419471E-003   2.3081387039449478E-003   5.5900124642419471E-003
+  -6.7853788432030403E-003  -3.4586155018679998E-003  -3.4377239595158901E-003
+          2               In the unit cell, what is the index of neighbour 70 of atom 2
+  -2.0000000000000000       -0.0000000000000000        1.0000000000000000     
+  -3.4377239595158901E-003  -6.7853788432030403E-003   3.4586155018679998E-003
+  -6.7853788432030403E-003  -3.4377239595158901E-003  -3.4586155018679998E-003
+  -5.5900124642419471E-003   5.5900124642419471E-003   2.3081387039449478E-003
+          2               In the unit cell, what is the index of neighbour 71 of atom 2
+  -2.0000000000000000        1.0000000000000000        1.0000000000000000     
+   2.3081387039449478E-003  -5.5900124642419471E-003  -5.5900124642419471E-003
+   3.4586155018679998E-003  -3.4377239595158901E-003   6.7853788432030403E-003
+   3.4586155018679998E-003   6.7853788432030403E-003  -3.4377239595158901E-003
+          1               In the unit cell, what is the index of neighbour 72 of atom 2
+  -2.0000000000000000        1.0000000000000000        1.0000000000000000     
+   2.8901971097958566E-003   2.9676211883980972E-003   2.9676211883980972E-003
+   2.9676211883980972E-003   2.8901971097958566E-003  -2.9676211883980972E-003
+   2.9676211883980972E-003  -2.9676211883980972E-003   2.8901971097958566E-003
+          1               In the unit cell, what is the index of neighbour 73 of atom 2
+   1.0000000000000000        1.0000000000000000       -2.0000000000000000     
+   2.8901971097958566E-003  -2.9676211883980972E-003   2.9676211883980972E-003
+  -2.9676211883980972E-003   2.8901971097958566E-003   2.9676211883980972E-003
+   2.9676211883980972E-003   2.9676211883980972E-003   2.8901971097958566E-003
+          1               In the unit cell, what is the index of neighbour 74 of atom 2
+   1.0000000000000000       -2.0000000000000000        1.0000000000000000     
+   2.8901971097958566E-003   2.9676211883980972E-003  -2.9676211883980972E-003
+   2.9676211883980972E-003   2.8901971097958566E-003   2.9676211883980972E-003
+  -2.9676211883980972E-003   2.9676211883980972E-003   2.8901971097958566E-003
+          1               In the unit cell, what is the index of neighbour 75 of atom 2
+   1.0000000000000000        1.0000000000000000        1.0000000000000000     
+   2.8901971097958566E-003  -2.9676211883980972E-003  -2.9676211883980972E-003
+  -2.9676211883980972E-003   2.8901971097958566E-003  -2.9676211883980972E-003
+  -2.9676211883980972E-003  -2.9676211883980972E-003   2.8901971097958566E-003
+          1               In the unit cell, what is the index of neighbour 76 of atom 2
+  -1.0000000000000000       -1.0000000000000000        2.0000000000000000     
+   5.2092689834302075E-003  -2.5291610171598788E-003   2.8355715371181766E-003
+  -2.5291610171598788E-003   5.2092689834302075E-003   2.8355715371181766E-003
+   3.0207250947016889E-003   3.0207250947016889E-003  -4.3669973924435395E-003
+          1               In the unit cell, what is the index of neighbour 77 of atom 2
+  -1.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   5.2092689834302075E-003  -2.8355715371181766E-003  -2.5291610171598788E-003
+  -3.0207250947016889E-003  -4.3669973924435395E-003  -3.0207250947016889E-003
+  -2.5291610171598788E-003  -2.8355715371181766E-003   5.2092689834302075E-003
+          1               In the unit cell, what is the index of neighbour 78 of atom 2
+  -1.0000000000000000        2.0000000000000000       -1.0000000000000000     
+   5.2092689834302075E-003   2.8355715371181766E-003  -2.5291610171598788E-003
+   3.0207250947016889E-003  -4.3669973924435395E-003   3.0207250947016889E-003
+  -2.5291610171598788E-003   2.8355715371181766E-003   5.2092689834302075E-003
+          1               In the unit cell, what is the index of neighbour 79 of atom 2
+   1.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -4.3669973924435395E-003  -3.0207250947016889E-003  -3.0207250947016889E-003
+  -2.8355715371181766E-003   5.2092689834302075E-003  -2.5291610171598788E-003
+  -2.8355715371181766E-003  -2.5291610171598788E-003   5.2092689834302075E-003
+          1               In the unit cell, what is the index of neighbour 80 of atom 2
+   2.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -4.3669973924435395E-003   3.0207250947016889E-003   3.0207250947016889E-003
+   2.8355715371181766E-003   5.2092689834302075E-003  -2.5291610171598788E-003
+   2.8355715371181766E-003  -2.5291610171598788E-003   5.2092689834302075E-003
+          1               In the unit cell, what is the index of neighbour 81 of atom 2
+  -1.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   5.2092689834302075E-003  -2.5291610171598788E-003  -2.8355715371181766E-003
+  -2.5291610171598788E-003   5.2092689834302075E-003  -2.8355715371181766E-003
+  -3.0207250947016889E-003  -3.0207250947016889E-003  -4.3669973924435395E-003
+          1               In the unit cell, what is the index of neighbour 82 of atom 2
+   1.0000000000000000       -1.0000000000000000        2.0000000000000000     
+   5.2092689834302075E-003  -2.8355715371181766E-003   2.5291610171598788E-003
+  -3.0207250947016889E-003  -4.3669973924435395E-003   3.0207250947016889E-003
+   2.5291610171598788E-003   2.8355715371181766E-003   5.2092689834302075E-003
+          1               In the unit cell, what is the index of neighbour 83 of atom 2
+   2.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   5.2092689834302075E-003   2.5291610171598788E-003   2.8355715371181766E-003
+   2.5291610171598788E-003   5.2092689834302075E-003  -2.8355715371181766E-003
+   3.0207250947016889E-003  -3.0207250947016889E-003  -4.3669973924435395E-003
+          1               In the unit cell, what is the index of neighbour 84 of atom 2
+   1.0000000000000000        2.0000000000000000       -1.0000000000000000     
+   5.2092689834302075E-003   2.5291610171598788E-003  -2.8355715371181766E-003
+   2.5291610171598788E-003   5.2092689834302075E-003   2.8355715371181766E-003
+  -3.0207250947016889E-003   3.0207250947016889E-003  -4.3669973924435395E-003
+          1               In the unit cell, what is the index of neighbour 85 of atom 2
+   2.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   5.2092689834302075E-003   2.8355715371181766E-003   2.5291610171598788E-003
+   3.0207250947016889E-003  -4.3669973924435395E-003  -3.0207250947016889E-003
+   2.5291610171598788E-003  -2.8355715371181766E-003   5.2092689834302075E-003
+          1               In the unit cell, what is the index of neighbour 86 of atom 2
+  -1.0000000000000000        2.0000000000000000        1.0000000000000000     
+  -4.3669973924435395E-003   3.0207250947016889E-003  -3.0207250947016889E-003
+   2.8355715371181766E-003   5.2092689834302075E-003   2.5291610171598788E-003
+  -2.8355715371181766E-003   2.5291610171598788E-003   5.2092689834302075E-003
+          1               In the unit cell, what is the index of neighbour 87 of atom 2
+  -1.0000000000000000        1.0000000000000000        2.0000000000000000     
+  -4.3669973924435395E-003  -3.0207250947016889E-003   3.0207250947016889E-003
+  -2.8355715371181766E-003   5.2092689834302075E-003   2.5291610171598788E-003
+   2.8355715371181766E-003   2.5291610171598788E-003   5.2092689834302075E-003
+          2               In the unit cell, what is the index of neighbour 88 of atom 2
+  -0.0000000000000000       -2.0000000000000000        0.0000000000000000     
+  -1.4451144521313209E-002  -2.3833146781290736E-002  -1.4012167154784537E-002
+   2.3833146781290736E-002   1.8633509235734588E-002   2.3833146781290736E-002
+  -1.4012167154784537E-002  -2.3833146781290736E-002  -1.4451144521313209E-002
+          2               In the unit cell, what is the index of neighbour 89 of atom 2
+   2.0000000000000000       -2.0000000000000000        0.0000000000000000     
+  -1.4451144521313209E-002   1.4012167154784537E-002   2.3833146781290736E-002
+   1.4012167154784537E-002  -1.4451144521313209E-002  -2.3833146781290736E-002
+  -2.3833146781290736E-002   2.3833146781290736E-002   1.8633509235734588E-002
+          2               In the unit cell, what is the index of neighbour 90 of atom 2
+  -2.0000000000000000       -0.0000000000000000        2.0000000000000000     
+  -1.4451144521313209E-002  -2.3833146781290736E-002   1.4012167154784537E-002
+   2.3833146781290736E-002   1.8633509235734588E-002  -2.3833146781290736E-002
+   1.4012167154784537E-002   2.3833146781290736E-002  -1.4451144521313209E-002
+          2               In the unit cell, what is the index of neighbour 91 of atom 2
+   2.0000000000000000        0.0000000000000000       -0.0000000000000000     
+   1.8633509235734588E-002  -2.3833146781290736E-002  -2.3833146781290736E-002
+   2.3833146781290736E-002  -1.4451144521313209E-002  -1.4012167154784537E-002
+   2.3833146781290736E-002  -1.4012167154784537E-002  -1.4451144521313209E-002
+          2               In the unit cell, what is the index of neighbour 92 of atom 2
+   2.0000000000000000        0.0000000000000000       -2.0000000000000000     
+  -1.4451144521313209E-002   2.3833146781290736E-002   1.4012167154784537E-002
+  -2.3833146781290736E-002   1.8633509235734588E-002   2.3833146781290736E-002
+   1.4012167154784537E-002  -2.3833146781290736E-002  -1.4451144521313209E-002
+          2               In the unit cell, what is the index of neighbour 93 of atom 2
+  -2.0000000000000000       -0.0000000000000000        0.0000000000000000     
+   1.8633509235734588E-002   2.3833146781290736E-002   2.3833146781290736E-002
+  -2.3833146781290736E-002  -1.4451144521313209E-002  -1.4012167154784537E-002
+  -2.3833146781290736E-002  -1.4012167154784537E-002  -1.4451144521313209E-002
+          2               In the unit cell, what is the index of neighbour 94 of atom 2
+  -0.0000000000000000        0.0000000000000000       -2.0000000000000000     
+  -1.4451144521313209E-002  -1.4012167154784537E-002  -2.3833146781290736E-002
+  -1.4012167154784537E-002  -1.4451144521313209E-002  -2.3833146781290736E-002
+   2.3833146781290736E-002   2.3833146781290736E-002   1.8633509235734588E-002
+          2               In the unit cell, what is the index of neighbour 95 of atom 2
+   0.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   1.8633509235734588E-002  -2.3833146781290736E-002   2.3833146781290736E-002
+   2.3833146781290736E-002  -1.4451144521313209E-002   1.4012167154784537E-002
+  -2.3833146781290736E-002   1.4012167154784537E-002  -1.4451144521313209E-002
+          2               In the unit cell, what is the index of neighbour 96 of atom 2
+   0.0000000000000000       -0.0000000000000000        2.0000000000000000     
+  -1.4451144521313209E-002  -1.4012167154784537E-002   2.3833146781290736E-002
+  -1.4012167154784537E-002  -1.4451144521313209E-002   2.3833146781290736E-002
+  -2.3833146781290736E-002  -2.3833146781290736E-002   1.8633509235734588E-002
+          2               In the unit cell, what is the index of neighbour 97 of atom 2
+  -0.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   1.8633509235734588E-002   2.3833146781290736E-002  -2.3833146781290736E-002
+  -2.3833146781290736E-002  -1.4451144521313209E-002   1.4012167154784537E-002
+   2.3833146781290736E-002   1.4012167154784537E-002  -1.4451144521313209E-002
+          2               In the unit cell, what is the index of neighbour 98 of atom 2
+  -2.0000000000000000        2.0000000000000000       -0.0000000000000000     
+  -1.4451144521313209E-002   1.4012167154784537E-002  -2.3833146781290736E-002
+   1.4012167154784537E-002  -1.4451144521313209E-002   2.3833146781290736E-002
+   2.3833146781290736E-002  -2.3833146781290736E-002   1.8633509235734588E-002
+          2               In the unit cell, what is the index of neighbour 99 of atom 2
+   0.0000000000000000        2.0000000000000000       -0.0000000000000000     
+  -1.4451144521313209E-002   2.3833146781290736E-002  -1.4012167154784537E-002
+  -2.3833146781290736E-002   1.8633509235734588E-002  -2.3833146781290736E-002
+  -1.4012167154784537E-002   2.3833146781290736E-002  -1.4451144521313209E-002
+          1               In the unit cell, what is the index of neighbour 100 of atom 2
+   1.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   2.1388851518277245E-003  -1.4801846862938241E-003  -7.1367158622514890E-003
+  -8.7779512515273467E-003   1.6271235737254017E-003   3.4221436094598132E-003
+   5.4104483154042348E-003   2.8732947279613581E-003  -4.0863090013100950E-003
+          1               In the unit cell, what is the index of neighbour 101 of atom 2
+   0.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   1.6271235737254017E-003   8.7779512515273467E-003   3.4221436094598132E-003
+   1.4801846862938241E-003   2.1388851518277245E-003   7.1367158622514890E-003
+   2.8732947279613581E-003  -5.4104483154042348E-003  -4.0863090013100950E-003
+          1               In the unit cell, what is the index of neighbour 102 of atom 2
+  -2.0000000000000000       -0.0000000000000000        2.0000000000000000     
+  -4.0863090013100950E-003   2.8732947279613581E-003  -5.4104483154042348E-003
+   3.4221436094598132E-003   1.6271235737254017E-003   8.7779512515273467E-003
+   7.1367158622514890E-003   1.4801846862938241E-003   2.1388851518277245E-003
+          1               In the unit cell, what is the index of neighbour 103 of atom 2
+  -0.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -4.0863090013100950E-003   5.4104483154042348E-003   2.8732947279613581E-003
+  -7.1367158622514890E-003   2.1388851518277245E-003  -1.4801846862938241E-003
+   3.4221436094598132E-003  -8.7779512515273467E-003   1.6271235737254017E-003
+          1               In the unit cell, what is the index of neighbour 104 of atom 2
+  -2.0000000000000000        2.0000000000000000       -0.0000000000000000     
+  -4.0863090013100950E-003  -5.4104483154042348E-003   2.8732947279613581E-003
+   7.1367158622514890E-003   2.1388851518277245E-003   1.4801846862938241E-003
+   3.4221436094598132E-003   8.7779512515273467E-003   1.6271235737254017E-003
+          1               In the unit cell, what is the index of neighbour 105 of atom 2
+  -2.0000000000000000        1.0000000000000000       -0.0000000000000000     
+   1.6271235737254017E-003  -8.7779512515273467E-003   3.4221436094598132E-003
+  -1.4801846862938241E-003   2.1388851518277245E-003  -7.1367158622514890E-003
+   2.8732947279613581E-003   5.4104483154042348E-003  -4.0863090013100950E-003
+          1               In the unit cell, what is the index of neighbour 106 of atom 2
+   2.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   2.1388851518277245E-003   7.1367158622514890E-003   1.4801846862938241E-003
+  -5.4104483154042348E-003  -4.0863090013100950E-003   2.8732947279613581E-003
+   8.7779512515273467E-003   3.4221436094598132E-003   1.6271235737254017E-003
+          1               In the unit cell, what is the index of neighbour 107 of atom 2
+  -0.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   1.6271235737254017E-003   3.4221436094598132E-003   8.7779512515273467E-003
+   2.8732947279613581E-003  -4.0863090013100950E-003  -5.4104483154042348E-003
+   1.4801846862938241E-003   7.1367158622514890E-003   2.1388851518277245E-003
+          1               In the unit cell, what is the index of neighbour 108 of atom 2
+   1.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   2.1388851518277245E-003  -7.1367158622514890E-003  -1.4801846862938241E-003
+   5.4104483154042348E-003  -4.0863090013100950E-003   2.8732947279613581E-003
+  -8.7779512515273467E-003   3.4221436094598132E-003   1.6271235737254017E-003
+          1               In the unit cell, what is the index of neighbour 109 of atom 2
+  -0.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -4.0863090013100950E-003   2.8732947279613581E-003   5.4104483154042348E-003
+   3.4221436094598132E-003   1.6271235737254017E-003  -8.7779512515273467E-003
+  -7.1367158622514890E-003  -1.4801846862938241E-003   2.1388851518277245E-003
+          1               In the unit cell, what is the index of neighbour 110 of atom 2
+  -2.0000000000000000       -0.0000000000000000        1.0000000000000000     
+   1.6271235737254017E-003   3.4221436094598132E-003  -8.7779512515273467E-003
+   2.8732947279613581E-003  -4.0863090013100950E-003   5.4104483154042348E-003
+  -1.4801846862938241E-003  -7.1367158622514890E-003   2.1388851518277245E-003
+          1               In the unit cell, what is the index of neighbour 111 of atom 2
+   2.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   2.1388851518277245E-003   1.4801846862938241E-003   7.1367158622514890E-003
+   8.7779512515273467E-003   1.6271235737254017E-003   3.4221436094598132E-003
+  -5.4104483154042348E-003   2.8732947279613581E-003  -4.0863090013100950E-003
+          1               In the unit cell, what is the index of neighbour 112 of atom 2
+  -0.0000000000000000        1.0000000000000000        2.0000000000000000     
+   2.1388851518277245E-003  -7.1367158622514890E-003   1.4801846862938241E-003
+   5.4104483154042348E-003  -4.0863090013100950E-003  -2.8732947279613581E-003
+   8.7779512515273467E-003  -3.4221436094598132E-003   1.6271235737254017E-003
+          1               In the unit cell, what is the index of neighbour 113 of atom 2
+   2.0000000000000000       -0.0000000000000000        1.0000000000000000     
+   1.6271235737254017E-003   8.7779512515273467E-003  -3.4221436094598132E-003
+   1.4801846862938241E-003   2.1388851518277245E-003  -7.1367158622514890E-003
+  -2.8732947279613581E-003   5.4104483154042348E-003  -4.0863090013100950E-003
+          1               In the unit cell, what is the index of neighbour 114 of atom 2
+  -2.0000000000000000        1.0000000000000000        2.0000000000000000     
+   2.1388851518277245E-003  -1.4801846862938241E-003   7.1367158622514890E-003
+  -8.7779512515273467E-003   1.6271235737254017E-003  -3.4221436094598132E-003
+  -5.4104483154042348E-003  -2.8732947279613581E-003  -4.0863090013100950E-003
+          1               In the unit cell, what is the index of neighbour 115 of atom 2
+  -0.0000000000000000        2.0000000000000000        1.0000000000000000     
+   2.1388851518277245E-003   1.4801846862938241E-003  -7.1367158622514890E-003
+   8.7779512515273467E-003   1.6271235737254017E-003  -3.4221436094598132E-003
+   5.4104483154042348E-003  -2.8732947279613581E-003  -4.0863090013100950E-003
+          1               In the unit cell, what is the index of neighbour 116 of atom 2
+   2.0000000000000000        1.0000000000000000       -0.0000000000000000     
+   1.6271235737254017E-003  -3.4221436094598132E-003   8.7779512515273467E-003
+  -2.8732947279613581E-003  -4.0863090013100950E-003   5.4104483154042348E-003
+   1.4801846862938241E-003  -7.1367158622514890E-003   2.1388851518277245E-003
+          1               In the unit cell, what is the index of neighbour 117 of atom 2
+   1.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   1.6271235737254017E-003  -8.7779512515273467E-003  -3.4221436094598132E-003
+  -1.4801846862938241E-003   2.1388851518277245E-003   7.1367158622514890E-003
+  -2.8732947279613581E-003  -5.4104483154042348E-003  -4.0863090013100950E-003
+          1               In the unit cell, what is the index of neighbour 118 of atom 2
+   1.0000000000000000       -0.0000000000000000        2.0000000000000000     
+  -4.0863090013100950E-003   5.4104483154042348E-003  -2.8732947279613581E-003
+  -7.1367158622514890E-003   2.1388851518277245E-003   1.4801846862938241E-003
+  -3.4221436094598132E-003   8.7779512515273467E-003   1.6271235737254017E-003
+          1               In the unit cell, what is the index of neighbour 119 of atom 2
+   1.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   1.6271235737254017E-003  -3.4221436094598132E-003  -8.7779512515273467E-003
+  -2.8732947279613581E-003  -4.0863090013100950E-003  -5.4104483154042348E-003
+  -1.4801846862938241E-003   7.1367158622514890E-003   2.1388851518277245E-003
+          1               In the unit cell, what is the index of neighbour 120 of atom 2
+   2.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -4.0863090013100950E-003  -5.4104483154042348E-003  -2.8732947279613581E-003
+   7.1367158622514890E-003   2.1388851518277245E-003  -1.4801846862938241E-003
+  -3.4221436094598132E-003  -8.7779512515273467E-003   1.6271235737254017E-003
+          1               In the unit cell, what is the index of neighbour 121 of atom 2
+   2.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -4.0863090013100950E-003  -2.8732947279613581E-003  -5.4104483154042348E-003
+  -3.4221436094598132E-003   1.6271235737254017E-003  -8.7779512515273467E-003
+   7.1367158622514890E-003  -1.4801846862938241E-003   2.1388851518277245E-003
+          1               In the unit cell, what is the index of neighbour 122 of atom 2
+   1.0000000000000000        2.0000000000000000       -0.0000000000000000     
+  -4.0863090013100950E-003  -2.8732947279613581E-003   5.4104483154042348E-003
+  -3.4221436094598132E-003   1.6271235737254017E-003   8.7779512515273467E-003
+  -7.1367158622514890E-003   1.4801846862938241E-003   2.1388851518277245E-003
+          1               In the unit cell, what is the index of neighbour 123 of atom 2
+  -2.0000000000000000        2.0000000000000000        1.0000000000000000     
+   2.1388851518277245E-003   7.1367158622514890E-003  -1.4801846862938241E-003
+  -5.4104483154042348E-003  -4.0863090013100950E-003  -2.8732947279613581E-003
+  -8.7779512515273467E-003  -3.4221436094598132E-003   1.6271235737254017E-003
+          2               In the unit cell, what is the index of neighbour 124 of atom 2
+  -1.0000000000000000        2.0000000000000000       -2.0000000000000000     
+  -2.4759984801774170E-003  -6.1708429893054043E-005  -2.4938557878068421E-004
+   6.1708429893054043E-005   2.8555608681401033E-003  -2.1944007733769532E-003
+   2.4938557878068421E-004  -2.1944007733769532E-003  -1.0490631921677893E-003
+          2               In the unit cell, what is the index of neighbour 125 of atom 2
+  -1.0000000000000000        1.0000000000000000        2.0000000000000000     
+   2.8555608681401033E-003   2.1944007733769532E-003   6.1708429893054043E-005
+   2.1944007733769532E-003  -1.0490631921677893E-003  -2.4938557878068421E-004
+  -6.1708429893054043E-005   2.4938557878068421E-004  -2.4759984801774170E-003
+          2               In the unit cell, what is the index of neighbour 126 of atom 2
+   2.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   2.8555608681401033E-003  -2.1944007733769532E-003   6.1708429893054043E-005
+  -2.1944007733769532E-003  -1.0490631921677893E-003   2.4938557878068421E-004
+  -6.1708429893054043E-005  -2.4938557878068421E-004  -2.4759984801774170E-003
+          2               In the unit cell, what is the index of neighbour 127 of atom 2
+   1.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -1.0490631921677893E-003   2.1944007733769532E-003  -2.4938557878068421E-004
+   2.1944007733769532E-003   2.8555608681401033E-003   6.1708429893054043E-005
+   2.4938557878068421E-004  -6.1708429893054043E-005  -2.4759984801774170E-003
+          2               In the unit cell, what is the index of neighbour 128 of atom 2
+   1.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   2.8555608681401033E-003   2.1944007733769532E-003  -6.1708429893054043E-005
+   2.1944007733769532E-003  -1.0490631921677893E-003   2.4938557878068421E-004
+   6.1708429893054043E-005  -2.4938557878068421E-004  -2.4759984801774170E-003
+          2               In the unit cell, what is the index of neighbour 129 of atom 2
+   1.0000000000000000       -2.0000000000000000        2.0000000000000000     
+  -2.4759984801774170E-003   6.1708429893054043E-005   2.4938557878068421E-004
+  -6.1708429893054043E-005   2.8555608681401033E-003  -2.1944007733769532E-003
+  -2.4938557878068421E-004  -2.1944007733769532E-003  -1.0490631921677893E-003
+          2               In the unit cell, what is the index of neighbour 130 of atom 2
+   1.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   2.8555608681401033E-003  -6.1708429893054043E-005   2.1944007733769532E-003
+   6.1708429893054043E-005  -2.4759984801774170E-003  -2.4938557878068421E-004
+   2.1944007733769532E-003   2.4938557878068421E-004  -1.0490631921677893E-003
+          2               In the unit cell, what is the index of neighbour 131 of atom 2
+   1.0000000000000000        2.0000000000000000       -2.0000000000000000     
+  -2.4759984801774170E-003   2.4938557878068421E-004   6.1708429893054043E-005
+  -2.4938557878068421E-004  -1.0490631921677893E-003  -2.1944007733769532E-003
+  -6.1708429893054043E-005  -2.1944007733769532E-003   2.8555608681401033E-003
+          2               In the unit cell, what is the index of neighbour 132 of atom 2
+  -2.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -1.0490631921677893E-003   2.4938557878068421E-004  -2.1944007733769532E-003
+  -2.4938557878068421E-004  -2.4759984801774170E-003  -6.1708429893054043E-005
+  -2.1944007733769532E-003   6.1708429893054043E-005   2.8555608681401033E-003
+          2               In the unit cell, what is the index of neighbour 133 of atom 2
+   1.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -1.0490631921677893E-003  -2.4938557878068421E-004   2.1944007733769532E-003
+   2.4938557878068421E-004  -2.4759984801774170E-003  -6.1708429893054043E-005
+   2.1944007733769532E-003   6.1708429893054043E-005   2.8555608681401033E-003
+          2               In the unit cell, what is the index of neighbour 134 of atom 2
+  -1.0000000000000000        2.0000000000000000        1.0000000000000000     
+   2.8555608681401033E-003   6.1708429893054043E-005   2.1944007733769532E-003
+  -6.1708429893054043E-005  -2.4759984801774170E-003   2.4938557878068421E-004
+   2.1944007733769532E-003  -2.4938557878068421E-004  -1.0490631921677893E-003
+          2               In the unit cell, what is the index of neighbour 135 of atom 2
+  -2.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -2.4759984801774170E-003  -2.4938557878068421E-004   6.1708429893054043E-005
+   2.4938557878068421E-004  -1.0490631921677893E-003   2.1944007733769532E-003
+  -6.1708429893054043E-005   2.1944007733769532E-003   2.8555608681401033E-003
+          2               In the unit cell, what is the index of neighbour 136 of atom 2
+  -2.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -2.4759984801774170E-003   6.1708429893054043E-005  -2.4938557878068421E-004
+  -6.1708429893054043E-005   2.8555608681401033E-003   2.1944007733769532E-003
+   2.4938557878068421E-004   2.1944007733769532E-003  -1.0490631921677893E-003
+          2               In the unit cell, what is the index of neighbour 137 of atom 2
+  -2.0000000000000000        1.0000000000000000        2.0000000000000000     
+   2.8555608681401033E-003  -6.1708429893054043E-005  -2.1944007733769532E-003
+   6.1708429893054043E-005  -2.4759984801774170E-003   2.4938557878068421E-004
+  -2.1944007733769532E-003  -2.4938557878068421E-004  -1.0490631921677893E-003
+          2               In the unit cell, what is the index of neighbour 138 of atom 2
+   2.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -2.4759984801774170E-003   2.4938557878068421E-004  -6.1708429893054043E-005
+  -2.4938557878068421E-004  -1.0490631921677893E-003   2.1944007733769532E-003
+   6.1708429893054043E-005   2.1944007733769532E-003   2.8555608681401033E-003
+          2               In the unit cell, what is the index of neighbour 139 of atom 2
+   2.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -1.0490631921677893E-003  -2.4938557878068421E-004  -2.1944007733769532E-003
+   2.4938557878068421E-004  -2.4759984801774170E-003   6.1708429893054043E-005
+  -2.1944007733769532E-003  -6.1708429893054043E-005   2.8555608681401033E-003
+          2               In the unit cell, what is the index of neighbour 140 of atom 2
+  -1.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -1.0490631921677893E-003   2.4938557878068421E-004   2.1944007733769532E-003
+  -2.4938557878068421E-004  -2.4759984801774170E-003   6.1708429893054043E-005
+   2.1944007733769532E-003  -6.1708429893054043E-005   2.8555608681401033E-003
+          2               In the unit cell, what is the index of neighbour 141 of atom 2
+   2.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -2.4759984801774170E-003  -6.1708429893054043E-005   2.4938557878068421E-004
+   6.1708429893054043E-005   2.8555608681401033E-003   2.1944007733769532E-003
+  -2.4938557878068421E-004   2.1944007733769532E-003  -1.0490631921677893E-003
+          2               In the unit cell, what is the index of neighbour 142 of atom 2
+  -1.0000000000000000       -2.0000000000000000        2.0000000000000000     
+  -2.4759984801774170E-003  -2.4938557878068421E-004  -6.1708429893054043E-005
+   2.4938557878068421E-004  -1.0490631921677893E-003  -2.1944007733769532E-003
+   6.1708429893054043E-005  -2.1944007733769532E-003   2.8555608681401033E-003
+          2               In the unit cell, what is the index of neighbour 143 of atom 2
+  -2.0000000000000000        2.0000000000000000        1.0000000000000000     
+   2.8555608681401033E-003  -2.1944007733769532E-003  -6.1708429893054043E-005
+  -2.1944007733769532E-003  -1.0490631921677893E-003  -2.4938557878068421E-004
+   6.1708429893054043E-005   2.4938557878068421E-004  -2.4759984801774170E-003
+          2               In the unit cell, what is the index of neighbour 144 of atom 2
+  -2.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -1.0490631921677893E-003  -2.1944007733769532E-003   2.4938557878068421E-004
+  -2.1944007733769532E-003   2.8555608681401033E-003   6.1708429893054043E-005
+  -2.4938557878068421E-004  -6.1708429893054043E-005  -2.4759984801774170E-003
+          2               In the unit cell, what is the index of neighbour 145 of atom 2
+  -1.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -1.0490631921677893E-003   2.1944007733769532E-003   2.4938557878068421E-004
+   2.1944007733769532E-003   2.8555608681401033E-003  -6.1708429893054043E-005
+  -2.4938557878068421E-004   6.1708429893054043E-005  -2.4759984801774170E-003
+          2               In the unit cell, what is the index of neighbour 146 of atom 2
+   2.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -1.0490631921677893E-003  -2.1944007733769532E-003  -2.4938557878068421E-004
+  -2.1944007733769532E-003   2.8555608681401033E-003  -6.1708429893054043E-005
+   2.4938557878068421E-004   6.1708429893054043E-005  -2.4759984801774170E-003
+          2               In the unit cell, what is the index of neighbour 147 of atom 2
+   2.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   2.8555608681401033E-003   6.1708429893054043E-005  -2.1944007733769532E-003
+  -6.1708429893054043E-005  -2.4759984801774170E-003  -2.4938557878068421E-004
+  -2.1944007733769532E-003   2.4938557878068421E-004  -1.0490631921677893E-003
+          1               In the unit cell, what is the index of neighbour 148 of atom 2
+  -1.0000000000000000       -1.0000000000000000        3.0000000000000000     
+   3.5629814629903485E-003  -6.5787579489356013E-003   1.1138893391233972E-003
+  -6.5787579489356013E-003   3.5629814629903485E-003   1.1138893391233972E-003
+  -6.2200311654741752E-003  -6.2200311654741752E-003   6.4391510748031805E-004
+          1               In the unit cell, what is the index of neighbour 149 of atom 2
+  -1.0000000000000000       -1.0000000000000000        0.0000000000000000     
+   3.5629814629903485E-003  -6.5787579489356013E-003  -1.1138893391233972E-003
+  -6.5787579489356013E-003   3.5629814629903485E-003  -1.1138893391233972E-003
+   6.2200311654741752E-003   6.2200311654741752E-003   6.4391510748031805E-004
+          1               In the unit cell, what is the index of neighbour 150 of atom 2
+  -1.0000000000000000        0.0000000000000000       -1.0000000000000000     
+   3.5629814629903485E-003  -1.1138893391233972E-003  -6.5787579489356013E-003
+   6.2200311654741752E-003   6.4391510748031805E-004   6.2200311654741752E-003
+  -6.5787579489356013E-003  -1.1138893391233972E-003   3.5629814629903485E-003
+          1               In the unit cell, what is the index of neighbour 151 of atom 2
+  -0.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   6.4391510748031805E-004   6.2200311654741752E-003   6.2200311654741752E-003
+  -1.1138893391233972E-003   3.5629814629903485E-003  -6.5787579489356013E-003
+  -1.1138893391233972E-003  -6.5787579489356013E-003   3.5629814629903485E-003
+          1               In the unit cell, what is the index of neighbour 152 of atom 2
+   3.0000000000000000       -1.0000000000000000       -0.0000000000000000     
+   3.5629814629903485E-003   1.1138893391233972E-003   6.5787579489356013E-003
+  -6.2200311654741752E-003   6.4391510748031805E-004   6.2200311654741752E-003
+   6.5787579489356013E-003  -1.1138893391233972E-003   3.5629814629903485E-003
+          1               In the unit cell, what is the index of neighbour 153 of atom 2
+  -1.0000000000000000        3.0000000000000000        0.0000000000000000     
+   6.4391510748031805E-004  -6.2200311654741752E-003   6.2200311654741752E-003
+   1.1138893391233972E-003   3.5629814629903485E-003   6.5787579489356013E-003
+  -1.1138893391233972E-003   6.5787579489356013E-003   3.5629814629903485E-003
+          1               In the unit cell, what is the index of neighbour 154 of atom 2
+   0.0000000000000000       -1.0000000000000000        3.0000000000000000     
+   3.5629814629903485E-003  -1.1138893391233972E-003   6.5787579489356013E-003
+   6.2200311654741752E-003   6.4391510748031805E-004  -6.2200311654741752E-003
+   6.5787579489356013E-003   1.1138893391233972E-003   3.5629814629903485E-003
+          1               In the unit cell, what is the index of neighbour 155 of atom 2
+  -1.0000000000000000        0.0000000000000000        3.0000000000000000     
+   6.4391510748031805E-004   6.2200311654741752E-003  -6.2200311654741752E-003
+  -1.1138893391233972E-003   3.5629814629903485E-003   6.5787579489356013E-003
+   1.1138893391233972E-003   6.5787579489356013E-003   3.5629814629903485E-003
+          1               In the unit cell, what is the index of neighbour 156 of atom 2
+   3.0000000000000000       -0.0000000000000000       -1.0000000000000000     
+   3.5629814629903485E-003   6.5787579489356013E-003   1.1138893391233972E-003
+   6.5787579489356013E-003   3.5629814629903485E-003  -1.1138893391233972E-003
+  -6.2200311654741752E-003   6.2200311654741752E-003   6.4391510748031805E-004
+          1               In the unit cell, what is the index of neighbour 157 of atom 2
+   3.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   6.4391510748031805E-004  -6.2200311654741752E-003  -6.2200311654741752E-003
+   1.1138893391233972E-003   3.5629814629903485E-003  -6.5787579489356013E-003
+   1.1138893391233972E-003  -6.5787579489356013E-003   3.5629814629903485E-003
+          1               In the unit cell, what is the index of neighbour 158 of atom 2
+  -0.0000000000000000        3.0000000000000000       -1.0000000000000000     
+   3.5629814629903485E-003   6.5787579489356013E-003  -1.1138893391233972E-003
+   6.5787579489356013E-003   3.5629814629903485E-003   1.1138893391233972E-003
+   6.2200311654741752E-003  -6.2200311654741752E-003   6.4391510748031805E-004
+          1               In the unit cell, what is the index of neighbour 159 of atom 2
+  -1.0000000000000000        3.0000000000000000       -1.0000000000000000     
+   3.5629814629903485E-003   1.1138893391233972E-003  -6.5787579489356013E-003
+  -6.2200311654741752E-003   6.4391510748031805E-004  -6.2200311654741752E-003
+  -6.5787579489356013E-003   1.1138893391233972E-003   3.5629814629903485E-003
+          2               In the unit cell, what is the index of neighbour 160 of atom 2
+  -1.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -4.0071394822500586E-004   1.3665109165607280E-003   1.3665109165607280E-003
+   1.3665109165607280E-003  -4.0071394822500586E-004   1.3665109165607280E-003
+   1.3665109165607280E-003   1.3665109165607280E-003  -4.0071394822500586E-004
+          2               In the unit cell, what is the index of neighbour 161 of atom 2
+   1.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -4.0071394822500586E-004   1.3665109165607280E-003  -1.3665109165607280E-003
+   1.3665109165607280E-003  -4.0071394822500586E-004  -1.3665109165607280E-003
+  -1.3665109165607280E-003  -1.3665109165607280E-003  -4.0071394822500586E-004
+          2               In the unit cell, what is the index of neighbour 162 of atom 2
+   1.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -4.0071394822500586E-004   1.3665109165607280E-003   1.3665109165607280E-003
+   1.3665109165607280E-003  -4.0071394822500586E-004   1.3665109165607280E-003
+   1.3665109165607280E-003   1.3665109165607280E-003  -4.0071394822500586E-004
+          2               In the unit cell, what is the index of neighbour 163 of atom 2
+  -1.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -4.0071394822500586E-004   1.3665109165607280E-003  -1.3665109165607280E-003
+   1.3665109165607280E-003  -4.0071394822500586E-004  -1.3665109165607280E-003
+  -1.3665109165607280E-003  -1.3665109165607280E-003  -4.0071394822500586E-004
+          2               In the unit cell, what is the index of neighbour 164 of atom 2
+  -1.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -4.0071394822500586E-004  -1.3665109165607280E-003   1.3665109165607280E-003
+  -1.3665109165607280E-003  -4.0071394822500586E-004  -1.3665109165607280E-003
+   1.3665109165607280E-003  -1.3665109165607280E-003  -4.0071394822500586E-004
+          2               In the unit cell, what is the index of neighbour 165 of atom 2
+  -3.0000000000000000        1.0000000000000000        1.0000000000000000     
+  -4.0071394822500586E-004  -1.3665109165607280E-003  -1.3665109165607280E-003
+  -1.3665109165607280E-003  -4.0071394822500586E-004   1.3665109165607280E-003
+  -1.3665109165607280E-003   1.3665109165607280E-003  -4.0071394822500586E-004
+          2               In the unit cell, what is the index of neighbour 166 of atom 2
+   1.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -4.0071394822500586E-004  -1.3665109165607280E-003   1.3665109165607280E-003
+  -1.3665109165607280E-003  -4.0071394822500586E-004  -1.3665109165607280E-003
+   1.3665109165607280E-003  -1.3665109165607280E-003  -4.0071394822500586E-004
+          2               In the unit cell, what is the index of neighbour 167 of atom 2
+   3.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+  -4.0071394822500586E-004  -1.3665109165607280E-003  -1.3665109165607280E-003
+  -1.3665109165607280E-003  -4.0071394822500586E-004   1.3665109165607280E-003
+  -1.3665109165607280E-003   1.3665109165607280E-003  -4.0071394822500586E-004
+          1               In the unit cell, what is the index of neighbour 168 of atom 2
+  -0.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   4.3854706648451727E-003   1.9002158800210271E-002   6.8891174700067394E-003
+  -6.8772259376506618E-003  -2.1158603208569285E-002  -6.8772259376506618E-003
+   6.8891174700067394E-003   1.9002158800210271E-002   4.3854706648451727E-003
+          1               In the unit cell, what is the index of neighbour 169 of atom 2
+  -2.0000000000000000       -0.0000000000000000        0.0000000000000000     
+  -2.1158603208569285E-002  -6.8772259376506618E-003  -6.8772259376506618E-003
+   1.9002158800210271E-002   4.3854706648451727E-003   6.8891174700067394E-003
+   1.9002158800210271E-002   6.8891174700067394E-003   4.3854706648451727E-003
+          1               In the unit cell, what is the index of neighbour 170 of atom 2
+  -0.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   4.3854706648451727E-003   6.8891174700067394E-003   1.9002158800210271E-002
+   6.8891174700067394E-003   4.3854706648451727E-003   1.9002158800210271E-002
+  -6.8772259376506618E-003  -6.8772259376506618E-003  -2.1158603208569285E-002
+          1               In the unit cell, what is the index of neighbour 171 of atom 2
+  -2.0000000000000000        3.0000000000000000        0.0000000000000000     
+   4.3854706648451727E-003  -6.8891174700067394E-003   1.9002158800210271E-002
+  -6.8891174700067394E-003   4.3854706648451727E-003  -1.9002158800210271E-002
+  -6.8772259376506618E-003   6.8772259376506618E-003  -2.1158603208569285E-002
+          1               In the unit cell, what is the index of neighbour 172 of atom 2
+  -1.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   1.6092306605450092E-003  -4.6520853614014633E-005  -1.2640982468238534E-003
+  -8.1809809633612252E-004  -2.0165010098864063E-003   8.1809809633612252E-004
+  -1.2640982468238534E-003   4.6520853614014633E-005   1.6092306605450092E-003
+          1               In the unit cell, what is the index of neighbour 173 of atom 2
+  -2.0000000000000000       -1.0000000000000000        2.0000000000000000     
+   1.6092306605450092E-003  -1.2640982468238534E-003   4.6520853614014633E-005
+  -1.2640982468238534E-003   1.6092306605450092E-003  -4.6520853614014633E-005
+   8.1809809633612252E-004  -8.1809809633612252E-004  -2.0165010098864063E-003
+          1               In the unit cell, what is the index of neighbour 174 of atom 2
+   3.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   4.3854706648451727E-003  -6.8891174700067394E-003  -1.9002158800210271E-002
+  -6.8891174700067394E-003   4.3854706648451727E-003   1.9002158800210271E-002
+   6.8772259376506618E-003  -6.8772259376506618E-003  -2.1158603208569285E-002
+          1               In the unit cell, what is the index of neighbour 175 of atom 2
+   2.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   1.6092306605450092E-003   4.6520853614014633E-005   1.2640982468238534E-003
+   8.1809809633612252E-004  -2.0165010098864063E-003   8.1809809633612252E-004
+   1.2640982468238534E-003   4.6520853614014633E-005   1.6092306605450092E-003
+          1               In the unit cell, what is the index of neighbour 176 of atom 2
+   2.0000000000000000        2.0000000000000000       -1.0000000000000000     
+   1.6092306605450092E-003   1.2640982468238534E-003  -4.6520853614014633E-005
+   1.2640982468238534E-003   1.6092306605450092E-003  -4.6520853614014633E-005
+  -8.1809809633612252E-004  -8.1809809633612252E-004  -2.0165010098864063E-003
+          1               In the unit cell, what is the index of neighbour 177 of atom 2
+   3.0000000000000000       -0.0000000000000000       -2.0000000000000000     
+   4.3854706648451727E-003  -1.9002158800210271E-002  -6.8891174700067394E-003
+   6.8772259376506618E-003  -2.1158603208569285E-002  -6.8772259376506618E-003
+  -6.8891174700067394E-003   1.9002158800210271E-002   4.3854706648451727E-003
+          1               In the unit cell, what is the index of neighbour 178 of atom 2
+   3.0000000000000000       -0.0000000000000000        0.0000000000000000     
+  -2.1158603208569285E-002   6.8772259376506618E-003   6.8772259376506618E-003
+  -1.9002158800210271E-002   4.3854706648451727E-003   6.8891174700067394E-003
+  -1.9002158800210271E-002   6.8891174700067394E-003   4.3854706648451727E-003
+          1               In the unit cell, what is the index of neighbour 179 of atom 2
+   2.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+  -2.0165010098864063E-003   8.1809809633612252E-004  -8.1809809633612252E-004
+   4.6520853614014633E-005   1.6092306605450092E-003  -1.2640982468238534E-003
+  -4.6520853614014633E-005  -1.2640982468238534E-003   1.6092306605450092E-003
+          1               In the unit cell, what is the index of neighbour 180 of atom 2
+  -2.0000000000000000        0.0000000000000000        3.0000000000000000     
+   4.3854706648451727E-003   1.9002158800210271E-002  -6.8891174700067394E-003
+  -6.8772259376506618E-003  -2.1158603208569285E-002   6.8772259376506618E-003
+  -6.8891174700067394E-003  -1.9002158800210271E-002   4.3854706648451727E-003
+          1               In the unit cell, what is the index of neighbour 181 of atom 2
+  -0.0000000000000000        3.0000000000000000        0.0000000000000000     
+   4.3854706648451727E-003  -1.9002158800210271E-002   6.8891174700067394E-003
+   6.8772259376506618E-003  -2.1158603208569285E-002   6.8772259376506618E-003
+   6.8891174700067394E-003  -1.9002158800210271E-002   4.3854706648451727E-003
+          1               In the unit cell, what is the index of neighbour 182 of atom 2
+  -2.0000000000000000        2.0000000000000000       -1.0000000000000000     
+   1.6092306605450092E-003   4.6520853614014633E-005  -1.2640982468238534E-003
+   8.1809809633612252E-004  -2.0165010098864063E-003  -8.1809809633612252E-004
+  -1.2640982468238534E-003  -4.6520853614014633E-005   1.6092306605450092E-003
+          1               In the unit cell, what is the index of neighbour 183 of atom 2
+  -1.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   1.6092306605450092E-003  -1.2640982468238534E-003  -4.6520853614014633E-005
+  -1.2640982468238534E-003   1.6092306605450092E-003   4.6520853614014633E-005
+  -8.1809809633612252E-004   8.1809809633612252E-004  -2.0165010098864063E-003
+          1               In the unit cell, what is the index of neighbour 184 of atom 2
+  -2.0000000000000000        2.0000000000000000        2.0000000000000000     
+  -2.0165010098864063E-003   8.1809809633612252E-004   8.1809809633612252E-004
+   4.6520853614014633E-005   1.6092306605450092E-003   1.2640982468238534E-003
+   4.6520853614014633E-005   1.2640982468238534E-003   1.6092306605450092E-003
+          1               In the unit cell, what is the index of neighbour 185 of atom 2
+  -0.0000000000000000        0.0000000000000000        3.0000000000000000     
+   4.3854706648451727E-003   6.8891174700067394E-003  -1.9002158800210271E-002
+   6.8891174700067394E-003   4.3854706648451727E-003  -1.9002158800210271E-002
+   6.8772259376506618E-003   6.8772259376506618E-003  -2.1158603208569285E-002
+          1               In the unit cell, what is the index of neighbour 186 of atom 2
+   2.0000000000000000       -1.0000000000000000        2.0000000000000000     
+   1.6092306605450092E-003  -4.6520853614014633E-005   1.2640982468238534E-003
+  -8.1809809633612252E-004  -2.0165010098864063E-003  -8.1809809633612252E-004
+   1.2640982468238534E-003  -4.6520853614014633E-005   1.6092306605450092E-003
+          1               In the unit cell, what is the index of neighbour 187 of atom 2
+  -1.0000000000000000        2.0000000000000000        2.0000000000000000     
+  -2.0165010098864063E-003  -8.1809809633612252E-004  -8.1809809633612252E-004
+  -4.6520853614014633E-005   1.6092306605450092E-003   1.2640982468238534E-003
+  -4.6520853614014633E-005   1.2640982468238534E-003   1.6092306605450092E-003
+          1               In the unit cell, what is the index of neighbour 188 of atom 2
+   0.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -2.1158603208569285E-002  -6.8772259376506618E-003   6.8772259376506618E-003
+   1.9002158800210271E-002   4.3854706648451727E-003  -6.8891174700067394E-003
+  -1.9002158800210271E-002  -6.8891174700067394E-003   4.3854706648451727E-003
+          1               In the unit cell, what is the index of neighbour 189 of atom 2
+   2.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+  -2.0165010098864063E-003  -8.1809809633612252E-004   8.1809809633612252E-004
+  -4.6520853614014633E-005   1.6092306605450092E-003  -1.2640982468238534E-003
+   4.6520853614014633E-005  -1.2640982468238534E-003   1.6092306605450092E-003
+          1               In the unit cell, what is the index of neighbour 190 of atom 2
+  -0.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -2.1158603208569285E-002   6.8772259376506618E-003  -6.8772259376506618E-003
+  -1.9002158800210271E-002   4.3854706648451727E-003  -6.8891174700067394E-003
+   1.9002158800210271E-002  -6.8891174700067394E-003   4.3854706648451727E-003
+          1               In the unit cell, what is the index of neighbour 191 of atom 2
+   2.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   1.6092306605450092E-003   1.2640982468238534E-003   4.6520853614014633E-005
+   1.2640982468238534E-003   1.6092306605450092E-003   4.6520853614014633E-005
+   8.1809809633612252E-004   8.1809809633612252E-004  -2.0165010098864063E-003
+          2               In the unit cell, what is the index of neighbour 192 of atom 2
+   3.0000000000000000       -0.0000000000000000       -2.0000000000000000     
+   3.4074449776051393E-004  -1.1312855946914544E-003  -1.8946991021477528E-003
+  -1.5688394282909112E-003  -5.3046907492932532E-004  -2.5988809514137053E-004
+   2.0394022548546505E-003  -2.8133370286160296E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 193 of atom 2
+   3.0000000000000000       -0.0000000000000000       -1.0000000000000000     
+  -5.3046907492932532E-004  -1.5688394282909112E-003   2.5988809514137053E-004
+  -1.1312855946914544E-003   3.4074449776051393E-004   1.8946991021477528E-003
+   2.8133370286160296E-003  -2.0394022548546505E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 194 of atom 2
+  -0.0000000000000000        2.0000000000000000        1.0000000000000000     
+  -7.5969240084167394E-004  -2.5988809514137053E-004   1.8946991021477528E-003
+  -2.8133370286160296E-003  -5.3046907492932532E-004   1.1312855946914544E-003
+  -2.0394022548546505E-003   1.5688394282909112E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 195 of atom 2
+  -0.0000000000000000        3.0000000000000000       -1.0000000000000000     
+   3.4074449776051393E-004  -1.1312855946914544E-003   1.8946991021477528E-003
+  -1.5688394282909112E-003  -5.3046907492932532E-004   2.5988809514137053E-004
+  -2.0394022548546505E-003   2.8133370286160296E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 196 of atom 2
+  -0.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -5.3046907492932532E-004  -2.8133370286160296E-003  -1.1312855946914544E-003
+  -2.5988809514137053E-004  -7.5969240084167394E-004  -1.8946991021477528E-003
+  -1.5688394282909112E-003   2.0394022548546505E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 197 of atom 2
+  -0.0000000000000000        1.0000000000000000        2.0000000000000000     
+  -7.5969240084167394E-004   1.8946991021477528E-003  -2.5988809514137053E-004
+  -2.0394022548546505E-003   3.4074449776051393E-004   1.5688394282909112E-003
+  -2.8133370286160296E-003   1.1312855946914544E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 198 of atom 2
+  -0.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -5.3046907492932532E-004  -1.5688394282909112E-003  -2.5988809514137053E-004
+  -1.1312855946914544E-003   3.4074449776051393E-004  -1.8946991021477528E-003
+  -2.8133370286160296E-003   2.0394022548546505E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 199 of atom 2
+   1.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -7.5969240084167394E-004   1.8946991021477528E-003   2.5988809514137053E-004
+  -2.0394022548546505E-003   3.4074449776051393E-004  -1.5688394282909112E-003
+   2.8133370286160296E-003  -1.1312855946914544E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 200 of atom 2
+   1.0000000000000000       -0.0000000000000000        2.0000000000000000     
+   3.4074449776051393E-004  -2.0394022548546505E-003   1.5688394282909112E-003
+   1.8946991021477528E-003  -7.5969240084167394E-004  -2.5988809514137053E-004
+   1.1312855946914544E-003  -2.8133370286160296E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 201 of atom 2
+   2.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -7.5969240084167394E-004  -2.5988809514137053E-004  -1.8946991021477528E-003
+  -2.8133370286160296E-003  -5.3046907492932532E-004  -1.1312855946914544E-003
+   2.0394022548546505E-003  -1.5688394282909112E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 202 of atom 2
+  -3.0000000000000000        0.0000000000000000        2.0000000000000000     
+   3.4074449776051393E-004  -1.5688394282909112E-003   2.0394022548546505E-003
+  -1.1312855946914544E-003  -5.3046907492932532E-004  -2.8133370286160296E-003
+  -1.8946991021477528E-003  -2.5988809514137053E-004  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 203 of atom 2
+   1.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -5.3046907492932532E-004   1.1312855946914544E-003   2.8133370286160296E-003
+   1.5688394282909112E-003   3.4074449776051393E-004   2.0394022548546505E-003
+   2.5988809514137053E-004  -1.8946991021477528E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 204 of atom 2
+  -3.0000000000000000        0.0000000000000000        1.0000000000000000     
+  -5.3046907492932532E-004  -1.1312855946914544E-003   2.8133370286160296E-003
+  -1.5688394282909112E-003   3.4074449776051393E-004  -2.0394022548546505E-003
+   2.5988809514137053E-004   1.8946991021477528E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 205 of atom 2
+   1.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   3.4074449776051393E-004   1.5688394282909112E-003  -2.0394022548546505E-003
+   1.1312855946914544E-003  -5.3046907492932532E-004  -2.8133370286160296E-003
+   1.8946991021477528E-003  -2.5988809514137053E-004  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 206 of atom 2
+   2.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -7.5969240084167394E-004  -1.8946991021477528E-003  -2.5988809514137053E-004
+   2.0394022548546505E-003   3.4074449776051393E-004  -1.5688394282909112E-003
+  -2.8133370286160296E-003  -1.1312855946914544E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 207 of atom 2
+   1.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -7.5969240084167394E-004   2.5988809514137053E-004   1.8946991021477528E-003
+   2.8133370286160296E-003  -5.3046907492932532E-004  -1.1312855946914544E-003
+  -2.0394022548546505E-003  -1.5688394282909112E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 208 of atom 2
+   1.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -5.3046907492932532E-004   2.8133370286160296E-003   1.1312855946914544E-003
+   2.5988809514137053E-004  -7.5969240084167394E-004  -1.8946991021477528E-003
+   1.5688394282909112E-003   2.0394022548546505E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 209 of atom 2
+   3.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   3.4074449776051393E-004  -1.8946991021477528E-003  -1.1312855946914544E-003
+   2.0394022548546505E-003  -7.5969240084167394E-004  -2.8133370286160296E-003
+  -1.5688394282909112E-003  -2.5988809514137053E-004  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 210 of atom 2
+   2.0000000000000000        1.0000000000000000       -0.0000000000000000     
+  -5.3046907492932532E-004   1.1312855946914544E-003  -2.8133370286160296E-003
+   1.5688394282909112E-003   3.4074449776051393E-004  -2.0394022548546505E-003
+  -2.5988809514137053E-004   1.8946991021477528E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 211 of atom 2
+  -3.0000000000000000        2.0000000000000000       -0.0000000000000000     
+   3.4074449776051393E-004   2.0394022548546505E-003  -1.5688394282909112E-003
+  -1.8946991021477528E-003  -7.5969240084167394E-004  -2.5988809514137053E-004
+  -1.1312855946914544E-003  -2.8133370286160296E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 212 of atom 2
+   2.0000000000000000        1.0000000000000000       -3.0000000000000000     
+   3.4074449776051393E-004   1.5688394282909112E-003   2.0394022548546505E-003
+   1.1312855946914544E-003  -5.3046907492932532E-004   2.8133370286160296E-003
+  -1.8946991021477528E-003   2.5988809514137053E-004  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 213 of atom 2
+   2.0000000000000000       -0.0000000000000000        1.0000000000000000     
+  -5.3046907492932532E-004  -2.8133370286160296E-003   1.1312855946914544E-003
+  -2.5988809514137053E-004  -7.5969240084167394E-004   1.8946991021477528E-003
+   1.5688394282909112E-003  -2.0394022548546505E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 214 of atom 2
+   0.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -5.3046907492932532E-004  -2.5988809514137053E-004  -1.5688394282909112E-003
+  -2.8133370286160296E-003  -7.5969240084167394E-004   2.0394022548546505E-003
+  -1.1312855946914544E-003  -1.8946991021477528E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 215 of atom 2
+  -1.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -5.3046907492932532E-004   1.5688394282909112E-003   2.5988809514137053E-004
+   1.1312855946914544E-003   3.4074449776051393E-004  -1.8946991021477528E-003
+   2.8133370286160296E-003   2.0394022548546505E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 216 of atom 2
+   0.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+  -7.5969240084167394E-004  -2.8133370286160296E-003  -2.0394022548546505E-003
+  -2.5988809514137053E-004  -5.3046907492932532E-004   1.5688394282909112E-003
+   1.8946991021477528E-003   1.1312855946914544E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 217 of atom 2
+  -1.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   3.4074449776051393E-004   1.1312855946914544E-003   1.8946991021477528E-003
+   1.5688394282909112E-003  -5.3046907492932532E-004  -2.5988809514137053E-004
+  -2.0394022548546505E-003  -2.8133370286160296E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 218 of atom 2
+  -2.0000000000000000       -1.0000000000000000        0.0000000000000000     
+  -5.3046907492932532E-004   1.5688394282909112E-003  -2.5988809514137053E-004
+   1.1312855946914544E-003   3.4074449776051393E-004   1.8946991021477528E-003
+  -2.8133370286160296E-003  -2.0394022548546505E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 219 of atom 2
+  -1.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -5.3046907492932532E-004   2.5988809514137053E-004   1.5688394282909112E-003
+   2.8133370286160296E-003  -7.5969240084167394E-004   2.0394022548546505E-003
+   1.1312855946914544E-003  -1.8946991021477528E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 220 of atom 2
+  -1.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -7.5969240084167394E-004   2.8133370286160296E-003  -2.0394022548546505E-003
+   2.5988809514137053E-004  -5.3046907492932532E-004  -1.5688394282909112E-003
+   1.8946991021477528E-003  -1.1312855946914544E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 221 of atom 2
+  -2.0000000000000000        0.0000000000000000       -1.0000000000000000     
+  -5.3046907492932532E-004  -2.5988809514137053E-004   1.5688394282909112E-003
+  -2.8133370286160296E-003  -7.5969240084167394E-004  -2.0394022548546505E-003
+   1.1312855946914544E-003   1.8946991021477528E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 222 of atom 2
+   0.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+  -7.5969240084167394E-004  -2.0394022548546505E-003  -2.8133370286160296E-003
+   1.8946991021477528E-003   3.4074449776051393E-004   1.1312855946914544E-003
+  -2.5988809514137053E-004   1.5688394282909112E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 223 of atom 2
+  -2.0000000000000000       -1.0000000000000000        3.0000000000000000     
+   3.4074449776051393E-004   1.1312855946914544E-003  -1.8946991021477528E-003
+   1.5688394282909112E-003  -5.3046907492932532E-004   2.5988809514137053E-004
+   2.0394022548546505E-003   2.8133370286160296E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 224 of atom 2
+  -1.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -7.5969240084167394E-004  -2.0394022548546505E-003   2.8133370286160296E-003
+   1.8946991021477528E-003   3.4074449776051393E-004  -1.1312855946914544E-003
+   2.5988809514137053E-004  -1.5688394282909112E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 225 of atom 2
+  -1.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   3.4074449776051393E-004   1.8946991021477528E-003   1.1312855946914544E-003
+  -2.0394022548546505E-003  -7.5969240084167394E-004  -2.8133370286160296E-003
+   1.5688394282909112E-003  -2.5988809514137053E-004  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 226 of atom 2
+  -2.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -7.5969240084167394E-004  -2.8133370286160296E-003   2.0394022548546505E-003
+  -2.5988809514137053E-004  -5.3046907492932532E-004  -1.5688394282909112E-003
+  -1.8946991021477528E-003  -1.1312855946914544E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 227 of atom 2
+   0.0000000000000000       -1.0000000000000000        3.0000000000000000     
+   3.4074449776051393E-004   1.8946991021477528E-003  -1.1312855946914544E-003
+  -2.0394022548546505E-003  -7.5969240084167394E-004   2.8133370286160296E-003
+  -1.5688394282909112E-003   2.5988809514137053E-004  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 228 of atom 2
+   0.0000000000000000       -3.0000000000000000        1.0000000000000000     
+   3.4074449776051393E-004  -1.5688394282909112E-003  -2.0394022548546505E-003
+  -1.1312855946914544E-003  -5.3046907492932532E-004   2.8133370286160296E-003
+   1.8946991021477528E-003   2.5988809514137053E-004  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 229 of atom 2
+  -2.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -7.5969240084167394E-004   2.0394022548546505E-003  -2.8133370286160296E-003
+  -1.8946991021477528E-003   3.4074449776051393E-004  -1.1312855946914544E-003
+  -2.5988809514137053E-004  -1.5688394282909112E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 230 of atom 2
+  -0.0000000000000000        1.0000000000000000       -3.0000000000000000     
+   3.4074449776051393E-004  -2.0394022548546505E-003  -1.5688394282909112E-003
+   1.8946991021477528E-003  -7.5969240084167394E-004   2.5988809514137053E-004
+  -1.1312855946914544E-003   2.8133370286160296E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 231 of atom 2
+   0.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -5.3046907492932532E-004  -1.1312855946914544E-003  -2.8133370286160296E-003
+  -1.5688394282909112E-003   3.4074449776051393E-004   2.0394022548546505E-003
+  -2.5988809514137053E-004  -1.8946991021477528E-003  -7.5969240084167394E-004
+          2               In the unit cell, what is the index of neighbour 232 of atom 2
+   2.0000000000000000       -3.0000000000000000        1.0000000000000000     
+   3.4074449776051393E-004   2.0394022548546505E-003   1.5688394282909112E-003
+  -1.8946991021477528E-003  -7.5969240084167394E-004   2.5988809514137053E-004
+   1.1312855946914544E-003   2.8133370286160296E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 233 of atom 2
+   3.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+  -7.5969240084167394E-004   2.8133370286160296E-003   2.0394022548546505E-003
+   2.5988809514137053E-004  -5.3046907492932532E-004   1.5688394282909112E-003
+  -1.8946991021477528E-003   1.1312855946914544E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 234 of atom 2
+  -2.0000000000000000        3.0000000000000000       -1.0000000000000000     
+   3.4074449776051393E-004  -1.8946991021477528E-003   1.1312855946914544E-003
+   2.0394022548546505E-003  -7.5969240084167394E-004   2.8133370286160296E-003
+   1.5688394282909112E-003   2.5988809514137053E-004  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 235 of atom 2
+  -3.0000000000000000        1.0000000000000000        0.0000000000000000     
+  -5.3046907492932532E-004   2.8133370286160296E-003  -1.1312855946914544E-003
+   2.5988809514137053E-004  -7.5969240084167394E-004   1.8946991021477528E-003
+  -1.5688394282909112E-003  -2.0394022548546505E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 236 of atom 2
+   3.0000000000000000       -1.0000000000000000       -0.0000000000000000     
+  -5.3046907492932532E-004   2.5988809514137053E-004  -1.5688394282909112E-003
+   2.8133370286160296E-003  -7.5969240084167394E-004  -2.0394022548546505E-003
+  -1.1312855946914544E-003   1.8946991021477528E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 237 of atom 2
+  -3.0000000000000000        2.0000000000000000        1.0000000000000000     
+  -7.5969240084167394E-004  -1.8946991021477528E-003   2.5988809514137053E-004
+   2.0394022548546505E-003   3.4074449776051393E-004   1.5688394282909112E-003
+   2.8133370286160296E-003   1.1312855946914544E-003  -5.3046907492932532E-004
+          2               In the unit cell, what is the index of neighbour 238 of atom 2
+  -3.0000000000000000        1.0000000000000000        2.0000000000000000     
+  -7.5969240084167394E-004   2.5988809514137053E-004  -1.8946991021477528E-003
+   2.8133370286160296E-003  -5.3046907492932532E-004   1.1312855946914544E-003
+   2.0394022548546505E-003   1.5688394282909112E-003   3.4074449776051393E-004
+          2               In the unit cell, what is the index of neighbour 239 of atom 2
+   3.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+  -7.5969240084167394E-004   2.0394022548546505E-003   2.8133370286160296E-003
+  -1.8946991021477528E-003   3.4074449776051393E-004   1.1312855946914544E-003
+   2.5988809514137053E-004   1.5688394282909112E-003  -5.3046907492932532E-004
+          1               In the unit cell, what is the index of neighbour 240 of atom 2
+   1.0000000000000000        1.0000000000000000       -3.0000000000000000     
+   2.2196463901152927E-004  -1.0368302652321766E-003   7.8477713372350095E-006
+  -1.0368302652321766E-003   2.2196463901152927E-004   7.8477713372350095E-006
+   1.9346339992879931E-004   1.9346339992879931E-004   7.6462172858694831E-004
+          1               In the unit cell, what is the index of neighbour 241 of atom 2
+  -1.0000000000000000        1.0000000000000000        3.0000000000000000     
+   1.3805172635258150E-004  -8.8298709545509913E-004  -6.2554349719001268E-004
+  -3.2453848828516353E-004   1.7740351221836779E-003   8.7627892664798033E-004
+   1.5714873109022448E-003   1.0856961291513306E-003   1.2801174126635577E-003
+          1               In the unit cell, what is the index of neighbour 242 of atom 2
+  -3.0000000000000000        1.0000000000000000        2.0000000000000000     
+   2.2196463901152927E-004   7.8477713372350095E-006   1.0368302652321766E-003
+   1.9346339992879931E-004   7.6462172858694831E-004  -1.9346339992879931E-004
+   1.0368302652321766E-003  -7.8477713372350095E-006   2.2196463901152927E-004
+          1               In the unit cell, what is the index of neighbour 243 of atom 2
+  -1.0000000000000000        3.0000000000000000        1.0000000000000000     
+   1.3805172635258150E-004  -6.2554349719001268E-004  -8.8298709545509913E-004
+   1.5714873109022448E-003   1.2801174126635577E-003   1.0856961291513306E-003
+  -3.2453848828516353E-004   8.7627892664798033E-004   1.7740351221836779E-003
+          1               In the unit cell, what is the index of neighbour 244 of atom 2
+   1.0000000000000000        2.0000000000000000       -3.0000000000000000     
+   7.6462172858694831E-004  -1.9346339992879931E-004   1.9346339992879931E-004
+  -7.8477713372350095E-006   2.2196463901152927E-004   1.0368302652321766E-003
+   7.8477713372350095E-006   1.0368302652321766E-003   2.2196463901152927E-004
+          1               In the unit cell, what is the index of neighbour 245 of atom 2
+   1.0000000000000000       -2.0000000000000000        3.0000000000000000     
+   1.2801174126635577E-003  -1.5714873109022448E-003   1.0856961291513306E-003
+   6.2554349719001268E-004   1.3805172635258150E-004   8.8298709545509913E-004
+   8.7627892664798033E-004   3.2453848828516353E-004   1.7740351221836779E-003
+          1               In the unit cell, what is the index of neighbour 246 of atom 2
+   1.0000000000000000        1.0000000000000000        2.0000000000000000     
+   2.2196463901152927E-004  -1.0368302652321766E-003  -7.8477713372350095E-006
+  -1.0368302652321766E-003   2.2196463901152927E-004  -7.8477713372350095E-006
+  -1.9346339992879931E-004  -1.9346339992879931E-004   7.6462172858694831E-004
+          1               In the unit cell, what is the index of neighbour 247 of atom 2
+   1.0000000000000000        3.0000000000000000       -1.0000000000000000     
+   1.7740351221836779E-003   8.7627892664798033E-004  -3.2453848828516353E-004
+   1.0856961291513306E-003   1.2801174126635577E-003   1.5714873109022448E-003
+  -8.8298709545509913E-004  -6.2554349719001268E-004   1.3805172635258150E-004
+          1               In the unit cell, what is the index of neighbour 248 of atom 2
+   1.0000000000000000       -1.0000000000000000        3.0000000000000000     
+   1.7740351221836779E-003  -3.2453848828516353E-004   8.7627892664798033E-004
+  -8.8298709545509913E-004   1.3805172635258150E-004  -6.2554349719001268E-004
+   1.0856961291513306E-003   1.5714873109022448E-003   1.2801174126635577E-003
+          1               In the unit cell, what is the index of neighbour 249 of atom 2
+   2.0000000000000000       -3.0000000000000000        1.0000000000000000     
+   2.2196463901152927E-004   1.0368302652321766E-003  -7.8477713372350095E-006
+   1.0368302652321766E-003   2.2196463901152927E-004   7.8477713372350095E-006
+  -1.9346339992879931E-004   1.9346339992879931E-004   7.6462172858694831E-004
+          1               In the unit cell, what is the index of neighbour 250 of atom 2
+   1.0000000000000000        3.0000000000000000       -2.0000000000000000     
+   1.2801174126635577E-003   1.0856961291513306E-003  -1.5714873109022448E-003
+   8.7627892664798033E-004   1.7740351221836779E-003   3.2453848828516353E-004
+   6.2554349719001268E-004   8.8298709545509913E-004   1.3805172635258150E-004
+          1               In the unit cell, what is the index of neighbour 251 of atom 2
+   1.0000000000000000        2.0000000000000000        1.0000000000000000     
+   2.2196463901152927E-004  -7.8477713372350095E-006  -1.0368302652321766E-003
+  -1.9346339992879931E-004   7.6462172858694831E-004  -1.9346339992879931E-004
+  -1.0368302652321766E-003  -7.8477713372350095E-006   2.2196463901152927E-004
+          1               In the unit cell, what is the index of neighbour 252 of atom 2
+  -3.0000000000000000        1.0000000000000000        1.0000000000000000     
+   7.6462172858694831E-004   1.9346339992879931E-004   1.9346339992879931E-004
+   7.8477713372350095E-006   2.2196463901152927E-004  -1.0368302652321766E-003
+   7.8477713372350095E-006  -1.0368302652321766E-003   2.2196463901152927E-004
+          1               In the unit cell, what is the index of neighbour 253 of atom 2
+  -3.0000000000000000        2.0000000000000000        1.0000000000000000     
+   2.2196463901152927E-004   1.0368302652321766E-003   7.8477713372350095E-006
+   1.0368302652321766E-003   2.2196463901152927E-004  -7.8477713372350095E-006
+   1.9346339992879931E-004  -1.9346339992879931E-004   7.6462172858694831E-004
+          1               In the unit cell, what is the index of neighbour 254 of atom 2
+  -1.0000000000000000        3.0000000000000000       -2.0000000000000000     
+   1.2801174126635577E-003   1.5714873109022448E-003  -1.0856961291513306E-003
+  -6.2554349719001268E-004   1.3805172635258150E-004   8.8298709545509913E-004
+  -8.7627892664798033E-004   3.2453848828516353E-004   1.7740351221836779E-003
+          1               In the unit cell, what is the index of neighbour 255 of atom 2
+   1.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   1.3805172635258150E-004  -8.8298709545509913E-004   6.2554349719001268E-004
+  -3.2453848828516353E-004   1.7740351221836779E-003  -8.7627892664798033E-004
+  -1.5714873109022448E-003  -1.0856961291513306E-003   1.2801174126635577E-003
+          1               In the unit cell, what is the index of neighbour 256 of atom 2
+   2.0000000000000000        1.0000000000000000       -3.0000000000000000     
+   2.2196463901152927E-004  -7.8477713372350095E-006   1.0368302652321766E-003
+  -1.9346339992879931E-004   7.6462172858694831E-004   1.9346339992879931E-004
+   1.0368302652321766E-003   7.8477713372350095E-006   2.2196463901152927E-004
+          1               In the unit cell, what is the index of neighbour 257 of atom 2
+  -1.0000000000000000       -2.0000000000000000        1.0000000000000000     
+   1.7740351221836779E-003  -8.7627892664798033E-004  -3.2453848828516353E-004
+  -1.0856961291513306E-003   1.2801174126635577E-003  -1.5714873109022448E-003
+  -8.8298709545509913E-004   6.2554349719001268E-004   1.3805172635258150E-004
+          1               In the unit cell, what is the index of neighbour 258 of atom 2
+   2.0000000000000000        1.0000000000000000        1.0000000000000000     
+   7.6462172858694831E-004  -1.9346339992879931E-004  -1.9346339992879931E-004
+  -7.8477713372350095E-006   2.2196463901152927E-004  -1.0368302652321766E-003
+  -7.8477713372350095E-006  -1.0368302652321766E-003   2.2196463901152927E-004
+          1               In the unit cell, what is the index of neighbour 259 of atom 2
+  -2.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   1.2801174126635577E-003  -1.0856961291513306E-003  -1.5714873109022448E-003
+  -8.7627892664798033E-004   1.7740351221836779E-003  -3.2453848828516353E-004
+   6.2554349719001268E-004  -8.8298709545509913E-004   1.3805172635258150E-004
+          1               In the unit cell, what is the index of neighbour 260 of atom 2
+   3.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   1.3805172635258150E-004   8.8298709545509913E-004  -6.2554349719001268E-004
+   3.2453848828516353E-004   1.7740351221836779E-003  -8.7627892664798033E-004
+   1.5714873109022448E-003  -1.0856961291513306E-003   1.2801174126635577E-003
+          1               In the unit cell, what is the index of neighbour 261 of atom 2
+  -2.0000000000000000        3.0000000000000000        1.0000000000000000     
+   1.3805172635258150E-004   8.8298709545509913E-004   6.2554349719001268E-004
+   3.2453848828516353E-004   1.7740351221836779E-003   8.7627892664798033E-004
+  -1.5714873109022448E-003   1.0856961291513306E-003   1.2801174126635577E-003
+          1               In the unit cell, what is the index of neighbour 262 of atom 2
+   3.0000000000000000       -2.0000000000000000        1.0000000000000000     
+   1.7740351221836779E-003   3.2453848828516353E-004   8.7627892664798033E-004
+   8.8298709545509913E-004   1.3805172635258150E-004   6.2554349719001268E-004
+   1.0856961291513306E-003  -1.5714873109022448E-003   1.2801174126635577E-003
+          1               In the unit cell, what is the index of neighbour 263 of atom 2
+   3.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   1.3805172635258150E-004  -6.2554349719001268E-004   8.8298709545509913E-004
+   1.5714873109022448E-003   1.2801174126635577E-003  -1.0856961291513306E-003
+   3.2453848828516353E-004  -8.7627892664798033E-004   1.7740351221836779E-003
+          1               In the unit cell, what is the index of neighbour 264 of atom 2
+  -2.0000000000000000        3.0000000000000000       -1.0000000000000000     
+   1.7740351221836779E-003   3.2453848828516353E-004  -8.7627892664798033E-004
+   8.8298709545509913E-004   1.3805172635258150E-004  -6.2554349719001268E-004
+  -1.0856961291513306E-003   1.5714873109022448E-003   1.2801174126635577E-003
+          1               In the unit cell, what is the index of neighbour 265 of atom 2
+   3.0000000000000000       -1.0000000000000000        1.0000000000000000     
+   1.2801174126635577E-003   1.5714873109022448E-003   1.0856961291513306E-003
+  -6.2554349719001268E-004   1.3805172635258150E-004  -8.8298709545509913E-004
+   8.7627892664798033E-004  -3.2453848828516353E-004   1.7740351221836779E-003
+          1               In the unit cell, what is the index of neighbour 266 of atom 2
+   3.0000000000000000        1.0000000000000000       -2.0000000000000000     
+   1.7740351221836779E-003   8.7627892664798033E-004   3.2453848828516353E-004
+   1.0856961291513306E-003   1.2801174126635577E-003  -1.5714873109022448E-003
+   8.8298709545509913E-004   6.2554349719001268E-004   1.3805172635258150E-004
+          1               In the unit cell, what is the index of neighbour 267 of atom 2
+   3.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   1.2801174126635577E-003   1.0856961291513306E-003   1.5714873109022448E-003
+   8.7627892664798033E-004   1.7740351221836779E-003  -3.2453848828516353E-004
+  -6.2554349719001268E-004  -8.8298709545509913E-004   1.3805172635258150E-004
+          1               In the unit cell, what is the index of neighbour 268 of atom 2
+  -2.0000000000000000        1.0000000000000000       -1.0000000000000000     
+   1.2801174126635577E-003  -1.5714873109022448E-003  -1.0856961291513306E-003
+   6.2554349719001268E-004   1.3805172635258150E-004  -8.8298709545509913E-004
+  -8.7627892664798033E-004  -3.2453848828516353E-004   1.7740351221836779E-003
+          1               In the unit cell, what is the index of neighbour 269 of atom 2
+  -1.0000000000000000        1.0000000000000000       -2.0000000000000000     
+   1.7740351221836779E-003  -3.2453848828516353E-004  -8.7627892664798033E-004
+  -8.8298709545509913E-004   1.3805172635258150E-004   6.2554349719001268E-004
+  -1.0856961291513306E-003  -1.5714873109022448E-003   1.2801174126635577E-003
+          1               In the unit cell, what is the index of neighbour 270 of atom 2
+   1.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   1.3805172635258150E-004   6.2554349719001268E-004  -8.8298709545509913E-004
+  -1.5714873109022448E-003   1.2801174126635577E-003  -1.0856961291513306E-003
+  -3.2453848828516353E-004  -8.7627892664798033E-004   1.7740351221836779E-003
+          1               In the unit cell, what is the index of neighbour 271 of atom 2
+  -2.0000000000000000        1.0000000000000000        3.0000000000000000     
+   1.3805172635258150E-004   6.2554349719001268E-004   8.8298709545509913E-004
+  -1.5714873109022448E-003   1.2801174126635577E-003   1.0856961291513306E-003
+   3.2453848828516353E-004   8.7627892664798033E-004   1.7740351221836779E-003
+          1               In the unit cell, what is the index of neighbour 272 of atom 2
+  -2.0000000000000000       -1.0000000000000000        3.0000000000000000     
+   1.7740351221836779E-003  -8.7627892664798033E-004   3.2453848828516353E-004
+  -1.0856961291513306E-003   1.2801174126635577E-003   1.5714873109022448E-003
+   8.8298709545509913E-004  -6.2554349719001268E-004   1.3805172635258150E-004
+          1               In the unit cell, what is the index of neighbour 273 of atom 2
+   1.0000000000000000       -3.0000000000000000        2.0000000000000000     
+   7.6462172858694831E-004   1.9346339992879931E-004  -1.9346339992879931E-004
+   7.8477713372350095E-006   2.2196463901152927E-004   1.0368302652321766E-003
+  -7.8477713372350095E-006   1.0368302652321766E-003   2.2196463901152927E-004
+          1               In the unit cell, what is the index of neighbour 274 of atom 2
+  -1.0000000000000000       -2.0000000000000000        3.0000000000000000     
+   1.2801174126635577E-003  -1.0856961291513306E-003   1.5714873109022448E-003
+  -8.7627892664798033E-004   1.7740351221836779E-003   3.2453848828516353E-004
+  -6.2554349719001268E-004   8.8298709545509913E-004   1.3805172635258150E-004
+          1               In the unit cell, what is the index of neighbour 275 of atom 2
+   1.0000000000000000       -3.0000000000000000        1.0000000000000000     
+   2.2196463901152927E-004   7.8477713372350095E-006  -1.0368302652321766E-003
+   1.9346339992879931E-004   7.6462172858694831E-004   1.9346339992879931E-004
+  -1.0368302652321766E-003   7.8477713372350095E-006   2.2196463901152927E-004
+          2               In the unit cell, what is the index of neighbour 276 of atom 2
+   2.0000000000000000       -2.0000000000000000        2.0000000000000000     
+  -8.7190987615750075E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        8.2325777256280863E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -8.7190987615750075E-004
+          2               In the unit cell, what is the index of neighbour 277 of atom 2
+  -2.0000000000000000        2.0000000000000000       -2.0000000000000000     
+  -8.7190987615750075E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        8.2325777256280863E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -8.7190987615750075E-004
+          2               In the unit cell, what is the index of neighbour 278 of atom 2
+  -2.0000000000000000       -2.0000000000000000        2.0000000000000000     
+  -8.7190987615750075E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -8.7190987615750075E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        8.2325777256280863E-004
+          2               In the unit cell, what is the index of neighbour 279 of atom 2
+  -2.0000000000000000        2.0000000000000000        2.0000000000000000     
+   8.2325777256280863E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -8.7190987615750075E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -8.7190987615750075E-004
+          2               In the unit cell, what is the index of neighbour 280 of atom 2
+   2.0000000000000000        2.0000000000000000       -2.0000000000000000     
+  -8.7190987615750075E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -8.7190987615750075E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        8.2325777256280863E-004
+          2               In the unit cell, what is the index of neighbour 281 of atom 2
+   2.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+   8.2325777256280863E-004   0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -8.7190987615750075E-004   0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -8.7190987615750075E-004
+          1               In the unit cell, what is the index of neighbour 282 of atom 2
+  -3.0000000000000000        0.0000000000000000        2.0000000000000000     
+  -1.5723591600051948E-003   2.0891966968716001E-003  -2.5195100003682063E-003
+   2.0891966968716001E-003  -1.5723591600051948E-003   2.5195100003682063E-003
+   1.8337573834172137E-003  -1.8337573834172137E-003   4.4820082011571394E-004
+          1               In the unit cell, what is the index of neighbour 283 of atom 2
+   2.0000000000000000       -0.0000000000000000        2.0000000000000000     
+  -1.5723591600051948E-003   2.5195100003682063E-003  -2.0891966968716001E-003
+  -1.8337573834172137E-003   4.4820082011571394E-004  -1.8337573834172137E-003
+  -2.0891966968716001E-003   2.5195100003682063E-003  -1.5723591600051948E-003
+          1               In the unit cell, what is the index of neighbour 284 of atom 2
+   2.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+   4.4820082011571394E-004   1.8337573834172137E-003  -1.8337573834172137E-003
+  -2.5195100003682063E-003  -1.5723591600051948E-003   2.0891966968716001E-003
+   2.5195100003682063E-003   2.0891966968716001E-003  -1.5723591600051948E-003
+          1               In the unit cell, what is the index of neighbour 285 of atom 2
+   2.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -1.5723591600051948E-003  -2.0891966968716001E-003  -2.5195100003682063E-003
+  -2.0891966968716001E-003  -1.5723591600051948E-003  -2.5195100003682063E-003
+   1.8337573834172137E-003   1.8337573834172137E-003   4.4820082011571394E-004
+          1               In the unit cell, what is the index of neighbour 286 of atom 2
+   2.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+   4.4820082011571394E-004  -1.8337573834172137E-003   1.8337573834172137E-003
+   2.5195100003682063E-003  -1.5723591600051948E-003   2.0891966968716001E-003
+  -2.5195100003682063E-003   2.0891966968716001E-003  -1.5723591600051948E-003
+          1               In the unit cell, what is the index of neighbour 287 of atom 2
+   2.0000000000000000        2.0000000000000000       -0.0000000000000000     
+  -1.5723591600051948E-003  -2.0891966968716001E-003   2.5195100003682063E-003
+  -2.0891966968716001E-003  -1.5723591600051948E-003   2.5195100003682063E-003
+  -1.8337573834172137E-003  -1.8337573834172137E-003   4.4820082011571394E-004
+          1               In the unit cell, what is the index of neighbour 288 of atom 2
+   2.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -1.5723591600051948E-003  -2.5195100003682063E-003  -2.0891966968716001E-003
+   1.8337573834172137E-003   4.4820082011571394E-004   1.8337573834172137E-003
+  -2.0891966968716001E-003  -2.5195100003682063E-003  -1.5723591600051948E-003
+          1               In the unit cell, what is the index of neighbour 289 of atom 2
+  -3.0000000000000000        2.0000000000000000       -0.0000000000000000     
+  -1.5723591600051948E-003  -2.5195100003682063E-003   2.0891966968716001E-003
+   1.8337573834172137E-003   4.4820082011571394E-004  -1.8337573834172137E-003
+   2.0891966968716001E-003   2.5195100003682063E-003  -1.5723591600051948E-003
+          1               In the unit cell, what is the index of neighbour 290 of atom 2
+   0.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -1.5723591600051948E-003   2.0891966968716001E-003   2.5195100003682063E-003
+   2.0891966968716001E-003  -1.5723591600051948E-003  -2.5195100003682063E-003
+  -1.8337573834172137E-003   1.8337573834172137E-003   4.4820082011571394E-004
+          1               In the unit cell, what is the index of neighbour 291 of atom 2
+   0.0000000000000000        2.0000000000000000        2.0000000000000000     
+   4.4820082011571394E-004  -1.8337573834172137E-003  -1.8337573834172137E-003
+   2.5195100003682063E-003  -1.5723591600051948E-003  -2.0891966968716001E-003
+   2.5195100003682063E-003  -2.0891966968716001E-003  -1.5723591600051948E-003
+          1               In the unit cell, what is the index of neighbour 292 of atom 2
+  -3.0000000000000000        2.0000000000000000        2.0000000000000000     
+   4.4820082011571394E-004   1.8337573834172137E-003   1.8337573834172137E-003
+  -2.5195100003682063E-003  -1.5723591600051948E-003  -2.0891966968716001E-003
+  -2.5195100003682063E-003  -2.0891966968716001E-003  -1.5723591600051948E-003
+          1               In the unit cell, what is the index of neighbour 293 of atom 2
+  -0.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -1.5723591600051948E-003   2.5195100003682063E-003   2.0891966968716001E-003
+  -1.8337573834172137E-003   4.4820082011571394E-004   1.8337573834172137E-003
+   2.0891966968716001E-003  -2.5195100003682063E-003  -1.5723591600051948E-003
+          2               In the unit cell, what is the index of neighbour 294 of atom 2
+  -1.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -4.2392397647772993E-004   2.3950688711179619E-004  -7.3165718588672610E-005
+   7.4091488916856805E-004   3.0728440880851710E-004  -7.4091488916856805E-004
+  -7.3165718588672610E-005  -2.3950688711179619E-004  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 295 of atom 2
+   2.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+   3.0728440880851710E-004  -7.4091488916856805E-004   7.4091488916856805E-004
+  -2.3950688711179619E-004  -4.2392397647772993E-004  -7.3165718588672610E-005
+   2.3950688711179619E-004  -7.3165718588672610E-005  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 296 of atom 2
+   2.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -4.2392397647772993E-004   2.3950688711179619E-004   7.3165718588672610E-005
+   7.4091488916856805E-004   3.0728440880851710E-004   7.4091488916856805E-004
+   7.3165718588672610E-005   2.3950688711179619E-004  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 297 of atom 2
+  -2.0000000000000000        1.0000000000000000        3.0000000000000000     
+   3.0728440880851710E-004   2.3950688711179619E-004  -2.3950688711179619E-004
+   7.4091488916856805E-004  -4.2392397647772993E-004  -7.3165718588672610E-005
+  -7.4091488916856805E-004  -7.3165718588672610E-005  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 298 of atom 2
+  -3.0000000000000000       -1.0000000000000000        2.0000000000000000     
+  -4.2392397647772993E-004  -7.3165718588672610E-005  -2.3950688711179619E-004
+  -7.3165718588672610E-005  -4.2392397647772993E-004   2.3950688711179619E-004
+  -7.4091488916856805E-004   7.4091488916856805E-004   3.0728440880851710E-004
+          2               In the unit cell, what is the index of neighbour 299 of atom 2
+   1.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -4.2392397647772993E-004  -7.3165718588672610E-005   7.4091488916856805E-004
+  -7.3165718588672610E-005  -4.2392397647772993E-004  -7.4091488916856805E-004
+   2.3950688711179619E-004  -2.3950688711179619E-004   3.0728440880851710E-004
+          2               In the unit cell, what is the index of neighbour 300 of atom 2
+  -2.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -4.2392397647772993E-004   7.3165718588672610E-005   7.4091488916856805E-004
+   7.3165718588672610E-005  -4.2392397647772993E-004   7.4091488916856805E-004
+   2.3950688711179619E-004   2.3950688711179619E-004   3.0728440880851710E-004
+          2               In the unit cell, what is the index of neighbour 301 of atom 2
+   2.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+   3.0728440880851710E-004   7.4091488916856805E-004  -7.4091488916856805E-004
+   2.3950688711179619E-004  -4.2392397647772993E-004  -7.3165718588672610E-005
+  -2.3950688711179619E-004  -7.3165718588672610E-005  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 302 of atom 2
+   1.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -4.2392397647772993E-004   7.4091488916856805E-004  -7.3165718588672610E-005
+   2.3950688711179619E-004   3.0728440880851710E-004  -2.3950688711179619E-004
+  -7.3165718588672610E-005  -7.4091488916856805E-004  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 303 of atom 2
+   3.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -4.2392397647772993E-004  -7.3165718588672610E-005  -7.4091488916856805E-004
+  -7.3165718588672610E-005  -4.2392397647772993E-004   7.4091488916856805E-004
+  -2.3950688711179619E-004   2.3950688711179619E-004   3.0728440880851710E-004
+          2               In the unit cell, what is the index of neighbour 304 of atom 2
+   1.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+   3.0728440880851710E-004   2.3950688711179619E-004   2.3950688711179619E-004
+   7.4091488916856805E-004  -4.2392397647772993E-004   7.3165718588672610E-005
+   7.4091488916856805E-004   7.3165718588672610E-005  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 305 of atom 2
+   2.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -4.2392397647772993E-004  -2.3950688711179619E-004   7.3165718588672610E-005
+  -7.4091488916856805E-004   3.0728440880851710E-004  -7.4091488916856805E-004
+   7.3165718588672610E-005  -2.3950688711179619E-004  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 306 of atom 2
+  -2.0000000000000000        1.0000000000000000       -2.0000000000000000     
+  -4.2392397647772993E-004   7.4091488916856805E-004   7.3165718588672610E-005
+   2.3950688711179619E-004   3.0728440880851710E-004   2.3950688711179619E-004
+   7.3165718588672610E-005   7.4091488916856805E-004  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 307 of atom 2
+  -3.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -4.2392397647772993E-004  -2.3950688711179619E-004  -7.3165718588672610E-005
+  -7.4091488916856805E-004   3.0728440880851710E-004   7.4091488916856805E-004
+  -7.3165718588672610E-005   2.3950688711179619E-004  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 308 of atom 2
+   2.0000000000000000        2.0000000000000000       -1.0000000000000000     
+  -4.2392397647772993E-004   7.3165718588672610E-005   2.3950688711179619E-004
+   7.3165718588672610E-005  -4.2392397647772993E-004   2.3950688711179619E-004
+   7.4091488916856805E-004   7.4091488916856805E-004   3.0728440880851710E-004
+          2               In the unit cell, what is the index of neighbour 309 of atom 2
+   3.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+   3.0728440880851710E-004  -2.3950688711179619E-004  -2.3950688711179619E-004
+  -7.4091488916856805E-004  -4.2392397647772993E-004   7.3165718588672610E-005
+  -7.4091488916856805E-004   7.3165718588672610E-005  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 310 of atom 2
+  -2.0000000000000000       -2.0000000000000000        3.0000000000000000     
+  -4.2392397647772993E-004   7.3165718588672610E-005  -7.4091488916856805E-004
+   7.3165718588672610E-005  -4.2392397647772993E-004  -7.4091488916856805E-004
+  -2.3950688711179619E-004  -2.3950688711179619E-004   3.0728440880851710E-004
+          2               In the unit cell, what is the index of neighbour 311 of atom 2
+  -2.0000000000000000        3.0000000000000000        1.0000000000000000     
+   3.0728440880851710E-004  -2.3950688711179619E-004   2.3950688711179619E-004
+  -7.4091488916856805E-004  -4.2392397647772993E-004  -7.3165718588672610E-005
+   7.4091488916856805E-004  -7.3165718588672610E-005  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 312 of atom 2
+  -2.0000000000000000        3.0000000000000000       -2.0000000000000000     
+  -4.2392397647772993E-004  -7.4091488916856805E-004   7.3165718588672610E-005
+  -2.3950688711179619E-004   3.0728440880851710E-004  -2.3950688711179619E-004
+   7.3165718588672610E-005  -7.4091488916856805E-004  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 313 of atom 2
+   2.0000000000000000        2.0000000000000000       -3.0000000000000000     
+  -4.2392397647772993E-004   7.3165718588672610E-005  -2.3950688711179619E-004
+   7.3165718588672610E-005  -4.2392397647772993E-004  -2.3950688711179619E-004
+  -7.4091488916856805E-004  -7.4091488916856805E-004   3.0728440880851710E-004
+          2               In the unit cell, what is the index of neighbour 314 of atom 2
+  -3.0000000000000000        2.0000000000000000        2.0000000000000000     
+   3.0728440880851710E-004  -7.4091488916856805E-004  -7.4091488916856805E-004
+  -2.3950688711179619E-004  -4.2392397647772993E-004   7.3165718588672610E-005
+  -2.3950688711179619E-004   7.3165718588672610E-005  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 315 of atom 2
+   3.0000000000000000       -2.0000000000000000        1.0000000000000000     
+  -4.2392397647772993E-004  -7.4091488916856805E-004  -7.3165718588672610E-005
+  -2.3950688711179619E-004   3.0728440880851710E-004   2.3950688711179619E-004
+  -7.3165718588672610E-005   7.4091488916856805E-004  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 316 of atom 2
+  -1.0000000000000000       -3.0000000000000000        2.0000000000000000     
+  -4.2392397647772993E-004  -7.3165718588672610E-005   2.3950688711179619E-004
+  -7.3165718588672610E-005  -4.2392397647772993E-004  -2.3950688711179619E-004
+   7.4091488916856805E-004  -7.4091488916856805E-004   3.0728440880851710E-004
+          2               In the unit cell, what is the index of neighbour 317 of atom 2
+  -1.0000000000000000        2.0000000000000000        2.0000000000000000     
+   3.0728440880851710E-004   7.4091488916856805E-004   7.4091488916856805E-004
+   2.3950688711179619E-004  -4.2392397647772993E-004   7.3165718588672610E-005
+   2.3950688711179619E-004   7.3165718588672610E-005  -4.2392397647772993E-004
+          2               In the unit cell, what is the index of neighbour 318 of atom 2
+  -0.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -4.5412899922326480E-003  -6.3609738204283266E-003   5.6521083469186599E-003
+  -6.3609738204283266E-003  -4.5412899922326480E-003   5.6521083469186599E-003
+  -5.6521083469186599E-003  -5.6521083469186599E-003   6.1678772744783649E-003
+          2               In the unit cell, what is the index of neighbour 319 of atom 2
+   3.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -4.5412899922326480E-003   6.3609738204283266E-003   5.6521083469186599E-003
+   6.3609738204283266E-003  -4.5412899922326480E-003  -5.6521083469186599E-003
+  -5.6521083469186599E-003   5.6521083469186599E-003   6.1678772744783649E-003
+          2               In the unit cell, what is the index of neighbour 320 of atom 2
+  -0.0000000000000000        3.0000000000000000       -3.0000000000000000     
+   6.1678772744783649E-003  -5.6521083469186599E-003   5.6521083469186599E-003
+   5.6521083469186599E-003  -4.5412899922326480E-003   6.3609738204283266E-003
+  -5.6521083469186599E-003   6.3609738204283266E-003  -4.5412899922326480E-003
+          2               In the unit cell, what is the index of neighbour 321 of atom 2
+  -3.0000000000000000        0.0000000000000000       -0.0000000000000000     
+   6.1678772744783649E-003   5.6521083469186599E-003   5.6521083469186599E-003
+  -5.6521083469186599E-003  -4.5412899922326480E-003  -6.3609738204283266E-003
+  -5.6521083469186599E-003  -6.3609738204283266E-003  -4.5412899922326480E-003
+          2               In the unit cell, what is the index of neighbour 322 of atom 2
+   3.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -4.5412899922326480E-003   5.6521083469186599E-003   6.3609738204283266E-003
+  -5.6521083469186599E-003   6.1678772744783649E-003   5.6521083469186599E-003
+   6.3609738204283266E-003  -5.6521083469186599E-003  -4.5412899922326480E-003
+          2               In the unit cell, what is the index of neighbour 323 of atom 2
+  -3.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -4.5412899922326480E-003   6.3609738204283266E-003  -5.6521083469186599E-003
+   6.3609738204283266E-003  -4.5412899922326480E-003   5.6521083469186599E-003
+   5.6521083469186599E-003  -5.6521083469186599E-003   6.1678772744783649E-003
+          2               In the unit cell, what is the index of neighbour 324 of atom 2
+   0.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+  -4.5412899922326480E-003  -6.3609738204283266E-003  -5.6521083469186599E-003
+  -6.3609738204283266E-003  -4.5412899922326480E-003  -5.6521083469186599E-003
+   5.6521083469186599E-003   5.6521083469186599E-003   6.1678772744783649E-003
+          2               In the unit cell, what is the index of neighbour 325 of atom 2
+   3.0000000000000000       -0.0000000000000000        0.0000000000000000     
+   6.1678772744783649E-003  -5.6521083469186599E-003  -5.6521083469186599E-003
+   5.6521083469186599E-003  -4.5412899922326480E-003  -6.3609738204283266E-003
+   5.6521083469186599E-003  -6.3609738204283266E-003  -4.5412899922326480E-003
+          2               In the unit cell, what is the index of neighbour 326 of atom 2
+  -0.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -4.5412899922326480E-003   5.6521083469186599E-003  -6.3609738204283266E-003
+  -5.6521083469186599E-003   6.1678772744783649E-003  -5.6521083469186599E-003
+  -6.3609738204283266E-003   5.6521083469186599E-003  -4.5412899922326480E-003
+          2               In the unit cell, what is the index of neighbour 327 of atom 2
+  -3.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -4.5412899922326480E-003  -5.6521083469186599E-003   6.3609738204283266E-003
+   5.6521083469186599E-003   6.1678772744783649E-003  -5.6521083469186599E-003
+   6.3609738204283266E-003   5.6521083469186599E-003  -4.5412899922326480E-003
+          2               In the unit cell, what is the index of neighbour 328 of atom 2
+   0.0000000000000000       -3.0000000000000000        3.0000000000000000     
+   6.1678772744783649E-003   5.6521083469186599E-003  -5.6521083469186599E-003
+  -5.6521083469186599E-003  -4.5412899922326480E-003   6.3609738204283266E-003
+   5.6521083469186599E-003   6.3609738204283266E-003  -4.5412899922326480E-003
+          2               In the unit cell, what is the index of neighbour 329 of atom 2
+   0.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+  -4.5412899922326480E-003  -5.6521083469186599E-003  -6.3609738204283266E-003
+   5.6521083469186599E-003   6.1678772744783649E-003   5.6521083469186599E-003
+  -6.3609738204283266E-003  -5.6521083469186599E-003  -4.5412899922326480E-003
+          1               In the unit cell, what is the index of neighbour 330 of atom 2
+   3.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+   1.7856204905412163E-003   1.1150767669361999E-003   6.1690357417408179E-004
+  -2.2820978086922094E-003  -1.3448516573782252E-003   2.1657408247021813E-003
+   3.2338008012500470E-003   1.1662916476161127E-003  -1.4049273227882532E-003
+          1               In the unit cell, what is the index of neighbour 331 of atom 2
+   0.0000000000000000        3.0000000000000000        1.0000000000000000     
+   1.7856204905412163E-003   6.1690357417408179E-004  -1.1150767669361999E-003
+   3.2338008012500470E-003  -1.4049273227882532E-003  -1.1662916476161127E-003
+   2.2820978086922094E-003  -2.1657408247021813E-003  -1.3448516573782252E-003
+          1               In the unit cell, what is the index of neighbour 332 of atom 2
+   3.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -1.3448516573782252E-003  -2.2820978086922094E-003  -2.1657408247021813E-003
+   1.1150767669361999E-003   1.7856204905412163E-003  -6.1690357417408179E-004
+  -1.1662916476161127E-003  -3.2338008012500470E-003  -1.4049273227882532E-003
+          1               In the unit cell, what is the index of neighbour 333 of atom 2
+   1.0000000000000000       -3.0000000000000000       -0.0000000000000000     
+   1.7856204905412163E-003  -6.1690357417408179E-004  -1.1150767669361999E-003
+  -3.2338008012500470E-003  -1.4049273227882532E-003   1.1662916476161127E-003
+   2.2820978086922094E-003   2.1657408247021813E-003  -1.3448516573782252E-003
+          1               In the unit cell, what is the index of neighbour 334 of atom 2
+   3.0000000000000000       -0.0000000000000000        1.0000000000000000     
+  -1.4049273227882532E-003   3.2338008012500470E-003  -1.1662916476161127E-003
+   6.1690357417408179E-004   1.7856204905412163E-003  -1.1150767669361999E-003
+  -2.1657408247021813E-003   2.2820978086922094E-003  -1.3448516573782252E-003
+          1               In the unit cell, what is the index of neighbour 335 of atom 2
+  -1.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   1.1968318141946609E-003  -3.7329039280132030E-004  -3.7329039280132030E-004
+  -3.7329039280132030E-004   1.1968318141946609E-003  -3.7329039280132030E-004
+  -3.7329039280132030E-004  -3.7329039280132030E-004   1.1968318141946609E-003
+          1               In the unit cell, what is the index of neighbour 336 of atom 2
+   3.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -1.3448516573782252E-003  -2.1657408247021813E-003  -2.2820978086922094E-003
+  -1.1662916476161127E-003  -1.4049273227882532E-003  -3.2338008012500470E-003
+   1.1150767669361999E-003  -6.1690357417408179E-004   1.7856204905412163E-003
+          1               In the unit cell, what is the index of neighbour 337 of atom 2
+  -0.0000000000000000        3.0000000000000000       -3.0000000000000000     
+  -1.4049273227882532E-003   3.2338008012500470E-003   1.1662916476161127E-003
+   6.1690357417408179E-004   1.7856204905412163E-003   1.1150767669361999E-003
+   2.1657408247021813E-003  -2.2820978086922094E-003  -1.3448516573782252E-003
+          1               In the unit cell, what is the index of neighbour 338 of atom 2
+   0.0000000000000000       -3.0000000000000000        3.0000000000000000     
+  -1.4049273227882532E-003   1.1662916476161127E-003   3.2338008012500470E-003
+   2.1657408247021813E-003  -1.3448516573782252E-003  -2.2820978086922094E-003
+   6.1690357417408179E-004   1.1150767669361999E-003   1.7856204905412163E-003
+          1               In the unit cell, what is the index of neighbour 339 of atom 2
+  -3.0000000000000000        1.0000000000000000        3.0000000000000000     
+   1.7856204905412163E-003  -6.1690357417408179E-004   1.1150767669361999E-003
+  -3.2338008012500470E-003  -1.4049273227882532E-003  -1.1662916476161127E-003
+  -2.2820978086922094E-003  -2.1657408247021813E-003  -1.3448516573782252E-003
+          1               In the unit cell, what is the index of neighbour 340 of atom 2
+  -3.0000000000000000        1.0000000000000000        0.0000000000000000     
+  -1.4049273227882532E-003  -3.2338008012500470E-003   1.1662916476161127E-003
+  -6.1690357417408179E-004   1.7856204905412163E-003  -1.1150767669361999E-003
+   2.1657408247021813E-003   2.2820978086922094E-003  -1.3448516573782252E-003
+          1               In the unit cell, what is the index of neighbour 341 of atom 2
+   1.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+   1.7856204905412163E-003  -1.1150767669361999E-003  -6.1690357417408179E-004
+   2.2820978086922094E-003  -1.3448516573782252E-003   2.1657408247021813E-003
+  -3.2338008012500470E-003   1.1662916476161127E-003  -1.4049273227882532E-003
+          1               In the unit cell, what is the index of neighbour 342 of atom 2
+   1.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -1.3448516573782252E-003   2.2820978086922094E-003  -2.1657408247021813E-003
+  -1.1150767669361999E-003   1.7856204905412163E-003   6.1690357417408179E-004
+  -1.1662916476161127E-003   3.2338008012500470E-003  -1.4049273227882532E-003
+          1               In the unit cell, what is the index of neighbour 343 of atom 2
+   1.0000000000000000        3.0000000000000000       -3.0000000000000000     
+  -1.4049273227882532E-003  -1.1662916476161127E-003  -3.2338008012500470E-003
+  -2.1657408247021813E-003  -1.3448516573782252E-003  -2.2820978086922094E-003
+  -6.1690357417408179E-004   1.1150767669361999E-003   1.7856204905412163E-003
+          1               In the unit cell, what is the index of neighbour 344 of atom 2
+   3.0000000000000000       -0.0000000000000000       -3.0000000000000000     
+   1.7856204905412163E-003   6.1690357417408179E-004   1.1150767669361999E-003
+   3.2338008012500470E-003  -1.4049273227882532E-003   1.1662916476161127E-003
+  -2.2820978086922094E-003   2.1657408247021813E-003  -1.3448516573782252E-003
+          1               In the unit cell, what is the index of neighbour 345 of atom 2
+  -3.0000000000000000        3.0000000000000000        1.0000000000000000     
+   1.7856204905412163E-003   1.1150767669361999E-003  -6.1690357417408179E-004
+  -2.2820978086922094E-003  -1.3448516573782252E-003  -2.1657408247021813E-003
+  -3.2338008012500470E-003  -1.1662916476161127E-003  -1.4049273227882532E-003
+          1               In the unit cell, what is the index of neighbour 346 of atom 2
+   0.0000000000000000        1.0000000000000000        3.0000000000000000     
+   1.7856204905412163E-003  -1.1150767669361999E-003   6.1690357417408179E-004
+   2.2820978086922094E-003  -1.3448516573782252E-003  -2.1657408247021813E-003
+   3.2338008012500470E-003  -1.1662916476161127E-003  -1.4049273227882532E-003
+          1               In the unit cell, what is the index of neighbour 347 of atom 2
+  -0.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -1.3448516573782252E-003   2.2820978086922094E-003   2.1657408247021813E-003
+  -1.1150767669361999E-003   1.7856204905412163E-003  -6.1690357417408179E-004
+   1.1662916476161127E-003  -3.2338008012500470E-003  -1.4049273227882532E-003
+          1               In the unit cell, what is the index of neighbour 348 of atom 2
+  -3.0000000000000000        0.0000000000000000        1.0000000000000000     
+  -1.4049273227882532E-003   1.1662916476161127E-003  -3.2338008012500470E-003
+   2.1657408247021813E-003  -1.3448516573782252E-003   2.2820978086922094E-003
+  -6.1690357417408179E-004  -1.1150767669361999E-003   1.7856204905412163E-003
+          1               In the unit cell, what is the index of neighbour 349 of atom 2
+  -3.0000000000000000        0.0000000000000000        3.0000000000000000     
+  -1.3448516573782252E-003   2.1657408247021813E-003  -2.2820978086922094E-003
+   1.1662916476161127E-003  -1.4049273227882532E-003   3.2338008012500470E-003
+   1.1150767669361999E-003   6.1690357417408179E-004   1.7856204905412163E-003
+          1               In the unit cell, what is the index of neighbour 350 of atom 2
+   1.0000000000000000       -3.0000000000000000        3.0000000000000000     
+  -1.4049273227882532E-003  -3.2338008012500470E-003  -1.1662916476161127E-003
+  -6.1690357417408179E-004   1.7856204905412163E-003   1.1150767669361999E-003
+  -2.1657408247021813E-003  -2.2820978086922094E-003  -1.3448516573782252E-003
+          1               In the unit cell, what is the index of neighbour 351 of atom 2
+   0.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -1.3448516573782252E-003   2.1657408247021813E-003   2.2820978086922094E-003
+   1.1662916476161127E-003  -1.4049273227882532E-003  -3.2338008012500470E-003
+  -1.1150767669361999E-003  -6.1690357417408179E-004   1.7856204905412163E-003
+          1               In the unit cell, what is the index of neighbour 352 of atom 2
+   1.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -1.3448516573782252E-003  -2.1657408247021813E-003   2.2820978086922094E-003
+  -1.1662916476161127E-003  -1.4049273227882532E-003   3.2338008012500470E-003
+  -1.1150767669361999E-003   6.1690357417408179E-004   1.7856204905412163E-003
+          1               In the unit cell, what is the index of neighbour 353 of atom 2
+   3.0000000000000000        1.0000000000000000        0.0000000000000000     
+  -1.4049273227882532E-003  -1.1662916476161127E-003   3.2338008012500470E-003
+  -2.1657408247021813E-003  -1.3448516573782252E-003   2.2820978086922094E-003
+   6.1690357417408179E-004  -1.1150767669361999E-003   1.7856204905412163E-003
+          1               In the unit cell, what is the index of neighbour 354 of atom 2
+  -3.0000000000000000        3.0000000000000000        0.0000000000000000     
+  -1.3448516573782252E-003  -2.2820978086922094E-003   2.1657408247021813E-003
+   1.1150767669361999E-003   1.7856204905412163E-003   6.1690357417408179E-004
+   1.1662916476161127E-003   3.2338008012500470E-003  -1.4049273227882532E-003
+          1               In the unit cell, what is the index of neighbour 355 of atom 2
+  -1.0000000000000000        4.0000000000000000       -1.0000000000000000     
+   1.1968318141946609E-003   3.7329039280132030E-004  -3.7329039280132030E-004
+   3.7329039280132030E-004   1.1968318141946609E-003   3.7329039280132030E-004
+  -3.7329039280132030E-004   3.7329039280132030E-004   1.1968318141946609E-003
+          1               In the unit cell, what is the index of neighbour 356 of atom 2
+   4.0000000000000000       -1.0000000000000000       -1.0000000000000000     
+   1.1968318141946609E-003   3.7329039280132030E-004   3.7329039280132030E-004
+   3.7329039280132030E-004   1.1968318141946609E-003  -3.7329039280132030E-004
+   3.7329039280132030E-004  -3.7329039280132030E-004   1.1968318141946609E-003
+          1               In the unit cell, what is the index of neighbour 357 of atom 2
+  -1.0000000000000000       -1.0000000000000000        4.0000000000000000     
+   1.1968318141946609E-003  -3.7329039280132030E-004   3.7329039280132030E-004
+  -3.7329039280132030E-004   1.1968318141946609E-003   3.7329039280132030E-004
+   3.7329039280132030E-004   3.7329039280132030E-004   1.1968318141946609E-003
+          2               In the unit cell, what is the index of neighbour 358 of atom 2
+  -3.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -2.5254009141436863E-004  -7.1598704780214274E-004   7.5253799167262795E-005
+  -7.1598704780214274E-004  -4.1120806784044966E-004   3.5409632629355189E-004
+  -7.5253799167262795E-005  -3.5409632629355189E-004  -1.1770846750049640E-004
+          2               In the unit cell, what is the index of neighbour 359 of atom 2
+  -1.0000000000000000        3.0000000000000000        1.0000000000000000     
+  -4.1120806784044966E-004   3.5409632629355189E-004   7.1598704780214274E-004
+  -3.5409632629355189E-004  -1.1770846750049640E-004   7.5253799167262795E-005
+   7.1598704780214274E-004  -7.5253799167262795E-005  -2.5254009141436863E-004
+          2               In the unit cell, what is the index of neighbour 360 of atom 2
+  -3.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -1.1770846750049640E-004   3.5409632629355189E-004  -7.5253799167262795E-005
+  -3.5409632629355189E-004  -4.1120806784044966E-004   7.1598704780214274E-004
+   7.5253799167262795E-005   7.1598704780214274E-004  -2.5254009141436863E-004
+          2               In the unit cell, what is the index of neighbour 361 of atom 2
+   3.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+  -4.1120806784044966E-004   3.5409632629355189E-004  -7.1598704780214274E-004
+  -3.5409632629355189E-004  -1.1770846750049640E-004  -7.5253799167262795E-005
+  -7.1598704780214274E-004   7.5253799167262795E-005  -2.5254009141436863E-004
+          2               In the unit cell, what is the index of neighbour 362 of atom 2
+   3.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+  -4.1120806784044966E-004  -7.1598704780214274E-004   3.5409632629355189E-004
+  -7.1598704780214274E-004  -2.5254009141436863E-004   7.5253799167262795E-005
+  -3.5409632629355189E-004  -7.5253799167262795E-005  -1.1770846750049640E-004
+          2               In the unit cell, what is the index of neighbour 363 of atom 2
+   3.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -2.5254009141436863E-004  -7.1598704780214274E-004  -7.5253799167262795E-005
+  -7.1598704780214274E-004  -4.1120806784044966E-004  -3.5409632629355189E-004
+   7.5253799167262795E-005   3.5409632629355189E-004  -1.1770846750049640E-004
+          2               In the unit cell, what is the index of neighbour 364 of atom 2
+   3.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -1.1770846750049640E-004  -3.5409632629355189E-004   7.5253799167262795E-005
+   3.5409632629355189E-004  -4.1120806784044966E-004   7.1598704780214274E-004
+  -7.5253799167262795E-005   7.1598704780214274E-004  -2.5254009141436863E-004
+          2               In the unit cell, what is the index of neighbour 365 of atom 2
+  -3.0000000000000000       -1.0000000000000000        1.0000000000000000     
+  -1.1770846750049640E-004  -7.5253799167262795E-005   3.5409632629355189E-004
+   7.5253799167262795E-005  -2.5254009141436863E-004   7.1598704780214274E-004
+  -3.5409632629355189E-004   7.1598704780214274E-004  -4.1120806784044966E-004
+          2               In the unit cell, what is the index of neighbour 366 of atom 2
+  -3.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -2.5254009141436863E-004   7.5253799167262795E-005  -7.1598704780214274E-004
+  -7.5253799167262795E-005  -1.1770846750049640E-004  -3.5409632629355189E-004
+  -7.1598704780214274E-004   3.5409632629355189E-004  -4.1120806784044966E-004
+          2               In the unit cell, what is the index of neighbour 367 of atom 2
+   1.0000000000000000        3.0000000000000000       -1.0000000000000000     
+  -2.5254009141436863E-004  -7.5253799167262795E-005   7.1598704780214274E-004
+   7.5253799167262795E-005  -1.1770846750049640E-004  -3.5409632629355189E-004
+   7.1598704780214274E-004   3.5409632629355189E-004  -4.1120806784044966E-004
+          2               In the unit cell, what is the index of neighbour 368 of atom 2
+   3.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -2.5254009141436863E-004  -7.5253799167262795E-005  -7.1598704780214274E-004
+   7.5253799167262795E-005  -1.1770846750049640E-004   3.5409632629355189E-004
+  -7.1598704780214274E-004  -3.5409632629355189E-004  -4.1120806784044966E-004
+          2               In the unit cell, what is the index of neighbour 369 of atom 2
+  -3.0000000000000000        1.0000000000000000        3.0000000000000000     
+  -4.1120806784044966E-004  -3.5409632629355189E-004  -7.1598704780214274E-004
+   3.5409632629355189E-004  -1.1770846750049640E-004   7.5253799167262795E-005
+  -7.1598704780214274E-004  -7.5253799167262795E-005  -2.5254009141436863E-004
+          2               In the unit cell, what is the index of neighbour 370 of atom 2
+   1.0000000000000000       -3.0000000000000000        3.0000000000000000     
+  -1.1770846750049640E-004   3.5409632629355189E-004   7.5253799167262795E-005
+  -3.5409632629355189E-004  -4.1120806784044966E-004  -7.1598704780214274E-004
+  -7.5253799167262795E-005  -7.1598704780214274E-004  -2.5254009141436863E-004
+          2               In the unit cell, what is the index of neighbour 371 of atom 2
+  -1.0000000000000000        1.0000000000000000       -3.0000000000000000     
+  -2.5254009141436863E-004   7.1598704780214274E-004   7.5253799167262795E-005
+   7.1598704780214274E-004  -4.1120806784044966E-004  -3.5409632629355189E-004
+  -7.5253799167262795E-005   3.5409632629355189E-004  -1.1770846750049640E-004
+          2               In the unit cell, what is the index of neighbour 372 of atom 2
+  -1.0000000000000000        1.0000000000000000        3.0000000000000000     
+  -4.1120806784044966E-004   7.1598704780214274E-004   3.5409632629355189E-004
+   7.1598704780214274E-004  -2.5254009141436863E-004  -7.5253799167262795E-005
+  -3.5409632629355189E-004   7.5253799167262795E-005  -1.1770846750049640E-004
+          2               In the unit cell, what is the index of neighbour 373 of atom 2
+   3.0000000000000000        1.0000000000000000       -1.0000000000000000     
+  -1.1770846750049640E-004   7.5253799167262795E-005  -3.5409632629355189E-004
+  -7.5253799167262795E-005  -2.5254009141436863E-004   7.1598704780214274E-004
+   3.5409632629355189E-004   7.1598704780214274E-004  -4.1120806784044966E-004
+          2               In the unit cell, what is the index of neighbour 374 of atom 2
+   1.0000000000000000       -1.0000000000000000       -3.0000000000000000     
+  -4.1120806784044966E-004   7.1598704780214274E-004  -3.5409632629355189E-004
+   7.1598704780214274E-004  -2.5254009141436863E-004   7.5253799167262795E-005
+   3.5409632629355189E-004  -7.5253799167262795E-005  -1.1770846750049640E-004
+          2               In the unit cell, what is the index of neighbour 375 of atom 2
+  -1.0000000000000000        3.0000000000000000       -3.0000000000000000     
+  -1.1770846750049640E-004  -3.5409632629355189E-004  -7.5253799167262795E-005
+   3.5409632629355189E-004  -4.1120806784044966E-004  -7.1598704780214274E-004
+   7.5253799167262795E-005  -7.1598704780214274E-004  -2.5254009141436863E-004
+          2               In the unit cell, what is the index of neighbour 376 of atom 2
+  -1.0000000000000000       -3.0000000000000000        1.0000000000000000     
+  -2.5254009141436863E-004   7.5253799167262795E-005   7.1598704780214274E-004
+  -7.5253799167262795E-005  -1.1770846750049640E-004   3.5409632629355189E-004
+   7.1598704780214274E-004  -3.5409632629355189E-004  -4.1120806784044966E-004
+          2               In the unit cell, what is the index of neighbour 377 of atom 2
+  -1.0000000000000000       -3.0000000000000000        3.0000000000000000     
+  -1.1770846750049640E-004  -7.5253799167262795E-005  -3.5409632629355189E-004
+   7.5253799167262795E-005  -2.5254009141436863E-004  -7.1598704780214274E-004
+   3.5409632629355189E-004  -7.1598704780214274E-004  -4.1120806784044966E-004
+          2               In the unit cell, what is the index of neighbour 378 of atom 2
+   1.0000000000000000        3.0000000000000000       -3.0000000000000000     
+  -1.1770846750049640E-004   7.5253799167262795E-005   3.5409632629355189E-004
+  -7.5253799167262795E-005  -2.5254009141436863E-004  -7.1598704780214274E-004
+  -3.5409632629355189E-004  -7.1598704780214274E-004  -4.1120806784044966E-004
+          2               In the unit cell, what is the index of neighbour 379 of atom 2
+  -3.0000000000000000        3.0000000000000000        1.0000000000000000     
+  -4.1120806784044966E-004  -7.1598704780214274E-004  -3.5409632629355189E-004
+  -7.1598704780214274E-004  -2.5254009141436863E-004  -7.5253799167262795E-005
+   3.5409632629355189E-004   7.5253799167262795E-005  -1.1770846750049640E-004
+          2               In the unit cell, what is the index of neighbour 380 of atom 2
+   1.0000000000000000       -1.0000000000000000        3.0000000000000000     
+  -2.5254009141436863E-004   7.1598704780214274E-004  -7.5253799167262795E-005
+   7.1598704780214274E-004  -4.1120806784044966E-004   3.5409632629355189E-004
+   7.5253799167262795E-005  -3.5409632629355189E-004  -1.1770846750049640E-004
+          2               In the unit cell, what is the index of neighbour 381 of atom 2
+   1.0000000000000000       -3.0000000000000000       -1.0000000000000000     
+  -4.1120806784044966E-004  -3.5409632629355189E-004   7.1598704780214274E-004
+   3.5409632629355189E-004  -1.1770846750049640E-004  -7.5253799167262795E-005
+   7.1598704780214274E-004   7.5253799167262795E-005  -2.5254009141436863E-004
+          1               In the unit cell, what is the index of neighbour 382 of atom 2
+   4.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   1.3319893662783306E-003  -3.4091591460227006E-003  -3.7898819274100942E-003
+  -4.3582914669857271E-004   1.0889842509910629E-003  -1.9181199681148147E-003
+   1.7263059441239737E-004  -2.3667315081662556E-003   5.1238676465033945E-005
+          1               In the unit cell, what is the index of neighbour 383 of atom 2
+  -2.0000000000000000        3.0000000000000000       -2.0000000000000000     
+   8.9082535040815164E-004   4.0708704983951611E-005  -9.7762163664526507E-004
+  -1.9796733174232478E-004  -2.8676936009071325E-004  -1.9796733174232478E-004
+  -9.7762163664526507E-004   4.0708704983951611E-005   8.9082535040815164E-004
+          1               In the unit cell, what is the index of neighbour 384 of atom 2
+  -2.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   8.9082535040815164E-004  -9.7762163664526507E-004  -4.0708704983951611E-005
+  -9.7762163664526507E-004   8.9082535040815164E-004  -4.0708704983951611E-005
+   1.9796733174232478E-004   1.9796733174232478E-004  -2.8676936009071325E-004
+          1               In the unit cell, what is the index of neighbour 385 of atom 2
+  -2.0000000000000000        2.0000000000000000        3.0000000000000000     
+  -2.8676936009071325E-004   1.9796733174232478E-004  -1.9796733174232478E-004
+  -4.0708704983951611E-005   8.9082535040815164E-004   9.7762163664526507E-004
+   4.0708704983951611E-005   9.7762163664526507E-004   8.9082535040815164E-004
+          1               In the unit cell, what is the index of neighbour 386 of atom 2
+   4.0000000000000000       -1.0000000000000000        0.0000000000000000     
+   5.1238676465033945E-005   1.7263059441239737E-004   2.3667315081662556E-003
+  -3.7898819274100942E-003   1.3319893662783306E-003   3.4091591460227006E-003
+   1.9181199681148147E-003   4.3582914669857271E-004   1.0889842509910629E-003
+          1               In the unit cell, what is the index of neighbour 387 of atom 2
+   4.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   1.0889842509910629E-003  -4.3582914669857271E-004   1.9181199681148147E-003
+  -3.4091591460227006E-003   1.3319893662783306E-003   3.7898819274100942E-003
+   2.3667315081662556E-003  -1.7263059441239737E-004   5.1238676465033945E-005
+          1               In the unit cell, what is the index of neighbour 388 of atom 2
+   4.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   1.3319893662783306E-003  -3.7898819274100942E-003  -3.4091591460227006E-003
+   1.7263059441239737E-004   5.1238676465033945E-005  -2.3667315081662556E-003
+  -4.3582914669857271E-004  -1.9181199681148147E-003   1.0889842509910629E-003
+          1               In the unit cell, what is the index of neighbour 389 of atom 2
+   4.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   1.0889842509910629E-003   1.9181199681148147E-003  -4.3582914669857271E-004
+   2.3667315081662556E-003   5.1238676465033945E-005  -1.7263059441239737E-004
+  -3.4091591460227006E-003   3.7898819274100942E-003   1.3319893662783306E-003
+          1               In the unit cell, what is the index of neighbour 390 of atom 2
+   4.0000000000000000       -0.0000000000000000       -1.0000000000000000     
+   5.1238676465033945E-005   2.3667315081662556E-003   1.7263059441239737E-004
+   1.9181199681148147E-003   1.0889842509910629E-003   4.3582914669857271E-004
+  -3.7898819274100942E-003   3.4091591460227006E-003   1.3319893662783306E-003
+          1               In the unit cell, what is the index of neighbour 391 of atom 2
+  -2.0000000000000000       -0.0000000000000000        4.0000000000000000     
+   1.3319893662783306E-003   3.7898819274100942E-003  -3.4091591460227006E-003
+  -1.7263059441239737E-004   5.1238676465033945E-005   2.3667315081662556E-003
+  -4.3582914669857271E-004   1.9181199681148147E-003   1.0889842509910629E-003
+          1               In the unit cell, what is the index of neighbour 392 of atom 2
+  -2.0000000000000000        0.0000000000000000       -1.0000000000000000     
+   5.1238676465033945E-005  -1.7263059441239737E-004  -2.3667315081662556E-003
+   3.7898819274100942E-003   1.3319893662783306E-003   3.4091591460227006E-003
+  -1.9181199681148147E-003   4.3582914669857271E-004   1.0889842509910629E-003
+          1               In the unit cell, what is the index of neighbour 393 of atom 2
+  -2.0000000000000000       -1.0000000000000000        4.0000000000000000     
+   1.0889842509910629E-003  -1.9181199681148147E-003  -4.3582914669857271E-004
+  -2.3667315081662556E-003   5.1238676465033945E-005   1.7263059441239737E-004
+  -3.4091591460227006E-003  -3.7898819274100942E-003   1.3319893662783306E-003
+          1               In the unit cell, what is the index of neighbour 394 of atom 2
+   2.0000000000000000       -2.0000000000000000        3.0000000000000000     
+   8.9082535040815164E-004  -4.0708704983951611E-005   9.7762163664526507E-004
+   1.9796733174232478E-004  -2.8676936009071325E-004  -1.9796733174232478E-004
+   9.7762163664526507E-004   4.0708704983951611E-005   8.9082535040815164E-004
+          1               In the unit cell, what is the index of neighbour 395 of atom 2
+  -1.0000000000000000       -0.0000000000000000        4.0000000000000000     
+   1.3319893662783306E-003   3.4091591460227006E-003  -3.7898819274100942E-003
+   4.3582914669857271E-004   1.0889842509910629E-003   1.9181199681148147E-003
+   1.7263059441239737E-004   2.3667315081662556E-003   5.1238676465033945E-005
+          1               In the unit cell, what is the index of neighbour 396 of atom 2
+  -1.0000000000000000        0.0000000000000000       -2.0000000000000000     
+   1.0889842509910629E-003   4.3582914669857271E-004  -1.9181199681148147E-003
+   3.4091591460227006E-003   1.3319893662783306E-003   3.7898819274100942E-003
+  -2.3667315081662556E-003  -1.7263059441239737E-004   5.1238676465033945E-005
+          1               In the unit cell, what is the index of neighbour 397 of atom 2
+  -0.0000000000000000       -1.0000000000000000        4.0000000000000000     
+   1.0889842509910629E-003   4.3582914669857271E-004   1.9181199681148147E-003
+   3.4091591460227006E-003   1.3319893662783306E-003  -3.7898819274100942E-003
+   2.3667315081662556E-003   1.7263059441239737E-004   5.1238676465033945E-005
+          1               In the unit cell, what is the index of neighbour 398 of atom 2
+   0.0000000000000000       -1.0000000000000000       -2.0000000000000000     
+   1.3319893662783306E-003   3.4091591460227006E-003   3.7898819274100942E-003
+   4.3582914669857271E-004   1.0889842509910629E-003  -1.9181199681148147E-003
+  -1.7263059441239737E-004  -2.3667315081662556E-003   5.1238676465033945E-005
+          1               In the unit cell, what is the index of neighbour 399 of atom 2
+   2.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+  -2.8676936009071325E-004   1.9796733174232478E-004   1.9796733174232478E-004
+  -4.0708704983951611E-005   8.9082535040815164E-004  -9.7762163664526507E-004
+  -4.0708704983951611E-005  -9.7762163664526507E-004   8.9082535040815164E-004
+          1               In the unit cell, what is the index of neighbour 400 of atom 2
+   0.0000000000000000       -2.0000000000000000        4.0000000000000000     
+   5.1238676465033945E-005  -1.7263059441239737E-004   2.3667315081662556E-003
+   3.7898819274100942E-003   1.3319893662783306E-003  -3.4091591460227006E-003
+   1.9181199681148147E-003  -4.3582914669857271E-004   1.0889842509910629E-003
+          1               In the unit cell, what is the index of neighbour 401 of atom 2
+   0.0000000000000000       -2.0000000000000000       -1.0000000000000000     
+   1.3319893662783306E-003   3.7898819274100942E-003   3.4091591460227006E-003
+  -1.7263059441239737E-004   5.1238676465033945E-005  -2.3667315081662556E-003
+   4.3582914669857271E-004  -1.9181199681148147E-003   1.0889842509910629E-003
+          1               In the unit cell, what is the index of neighbour 402 of atom 2
+  -1.0000000000000000        4.0000000000000000       -2.0000000000000000     
+   5.1238676465033945E-005   1.7263059441239737E-004  -2.3667315081662556E-003
+  -3.7898819274100942E-003   1.3319893662783306E-003  -3.4091591460227006E-003
+  -1.9181199681148147E-003  -4.3582914669857271E-004   1.0889842509910629E-003
+          1               In the unit cell, what is the index of neighbour 403 of atom 2
+  -1.0000000000000000        4.0000000000000000       -0.0000000000000000     
+   1.3319893662783306E-003  -3.7898819274100942E-003   3.4091591460227006E-003
+   1.7263059441239737E-004   5.1238676465033945E-005   2.3667315081662556E-003
+   4.3582914669857271E-004   1.9181199681148147E-003   1.0889842509910629E-003
+          1               In the unit cell, what is the index of neighbour 404 of atom 2
+   3.0000000000000000       -2.0000000000000000       -2.0000000000000000     
+  -2.8676936009071325E-004  -1.9796733174232478E-004  -1.9796733174232478E-004
+   4.0708704983951611E-005   8.9082535040815164E-004  -9.7762163664526507E-004
+   4.0708704983951611E-005  -9.7762163664526507E-004   8.9082535040815164E-004
+          1               In the unit cell, what is the index of neighbour 405 of atom 2
+   2.0000000000000000        3.0000000000000000       -2.0000000000000000     
+   8.9082535040815164E-004   9.7762163664526507E-004  -4.0708704983951611E-005
+   9.7762163664526507E-004   8.9082535040815164E-004   4.0708704983951611E-005
+   1.9796733174232478E-004  -1.9796733174232478E-004  -2.8676936009071325E-004
+          1               In the unit cell, what is the index of neighbour 406 of atom 2
+  -2.0000000000000000        4.0000000000000000       -1.0000000000000000     
+   1.0889842509910629E-003  -4.3582914669857271E-004  -1.9181199681148147E-003
+  -3.4091591460227006E-003   1.3319893662783306E-003  -3.7898819274100942E-003
+  -2.3667315081662556E-003   1.7263059441239737E-004   5.1238676465033945E-005
+          1               In the unit cell, what is the index of neighbour 407 of atom 2
+  -2.0000000000000000       -1.0000000000000000        0.0000000000000000     
+   5.1238676465033945E-005  -2.3667315081662556E-003  -1.7263059441239737E-004
+  -1.9181199681148147E-003   1.0889842509910629E-003   4.3582914669857271E-004
+   3.7898819274100942E-003   3.4091591460227006E-003   1.3319893662783306E-003
+          1               In the unit cell, what is the index of neighbour 408 of atom 2
+  -2.0000000000000000       -2.0000000000000000        3.0000000000000000     
+   8.9082535040815164E-004  -9.7762163664526507E-004   4.0708704983951611E-005
+  -9.7762163664526507E-004   8.9082535040815164E-004   4.0708704983951611E-005
+  -1.9796733174232478E-004  -1.9796733174232478E-004  -2.8676936009071325E-004
+          1               In the unit cell, what is the index of neighbour 409 of atom 2
+  -2.0000000000000000        4.0000000000000000       -0.0000000000000000     
+   1.3319893662783306E-003  -3.4091591460227006E-003   3.7898819274100942E-003
+  -4.3582914669857271E-004   1.0889842509910629E-003   1.9181199681148147E-003
+  -1.7263059441239737E-004   2.3667315081662556E-003   5.1238676465033945E-005
+          1               In the unit cell, what is the index of neighbour 410 of atom 2
+  -1.0000000000000000       -2.0000000000000000        0.0000000000000000     
+   1.0889842509910629E-003  -1.9181199681148147E-003   4.3582914669857271E-004
+  -2.3667315081662556E-003   5.1238676465033945E-005  -1.7263059441239737E-004
+   3.4091591460227006E-003   3.7898819274100942E-003   1.3319893662783306E-003
+          1               In the unit cell, what is the index of neighbour 411 of atom 2
+   0.0000000000000000        4.0000000000000000       -2.0000000000000000     
+   5.1238676465033945E-005   2.3667315081662556E-003  -1.7263059441239737E-004
+   1.9181199681148147E-003   1.0889842509910629E-003  -4.3582914669857271E-004
+   3.7898819274100942E-003  -3.4091591460227006E-003   1.3319893662783306E-003
+          1               In the unit cell, what is the index of neighbour 412 of atom 2
+  -0.0000000000000000        4.0000000000000000       -1.0000000000000000     
+   1.0889842509910629E-003   1.9181199681148147E-003   4.3582914669857271E-004
+   2.3667315081662556E-003   5.1238676465033945E-005   1.7263059441239737E-004
+   3.4091591460227006E-003  -3.7898819274100942E-003   1.3319893662783306E-003
+          1               In the unit cell, what is the index of neighbour 413 of atom 2
+  -1.0000000000000000       -2.0000000000000000        4.0000000000000000     
+   5.1238676465033945E-005  -2.3667315081662556E-003   1.7263059441239737E-004
+  -1.9181199681148147E-003   1.0889842509910629E-003  -4.3582914669857271E-004
+  -3.7898819274100942E-003  -3.4091591460227006E-003   1.3319893662783306E-003
+          1               In the unit cell, what is the index of neighbour 414 of atom 2
+  -2.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   8.9082535040815164E-004  -4.0708704983951611E-005  -9.7762163664526507E-004
+   1.9796733174232478E-004  -2.8676936009071325E-004   1.9796733174232478E-004
+  -9.7762163664526507E-004  -4.0708704983951611E-005   8.9082535040815164E-004
+          1               In the unit cell, what is the index of neighbour 415 of atom 2
+   3.0000000000000000       -2.0000000000000000        2.0000000000000000     
+   8.9082535040815164E-004   4.0708704983951611E-005   9.7762163664526507E-004
+  -1.9796733174232478E-004  -2.8676936009071325E-004   1.9796733174232478E-004
+   9.7762163664526507E-004  -4.0708704983951611E-005   8.9082535040815164E-004
+          1               In the unit cell, what is the index of neighbour 416 of atom 2
+  -2.0000000000000000        3.0000000000000000        2.0000000000000000     
+  -2.8676936009071325E-004  -1.9796733174232478E-004   1.9796733174232478E-004
+   4.0708704983951611E-005   8.9082535040815164E-004   9.7762163664526507E-004
+  -4.0708704983951611E-005   9.7762163664526507E-004   8.9082535040815164E-004
+          1               In the unit cell, what is the index of neighbour 417 of atom 2
+   3.0000000000000000        2.0000000000000000       -2.0000000000000000     
+   8.9082535040815164E-004   9.7762163664526507E-004   4.0708704983951611E-005
+   9.7762163664526507E-004   8.9082535040815164E-004  -4.0708704983951611E-005
+  -1.9796733174232478E-004   1.9796733174232478E-004  -2.8676936009071325E-004
+           3 # This is a forceconstant for a polar material.
+      20.831685287994       0.000000000000       0.000000000000 Dielectric tensor xx xy xz
+       0.000000000000      20.831685287994       0.000000000000 Dielectric tensor yx yy yz
+       0.000000000000       0.000000000000      20.831685287994 Dielectric tensor zx zy zz
+   1.0478682160491855       # Coupling parameter in Ewald summation
+           1  # number of irreducible components in the Born charges
+      -2.185046903639 # irrep of Born charge
+     -1.000000000000
+      0.000000000000
+      0.000000000000
+      0.000000000000
+     -1.000000000000
+      0.000000000000
+      0.000000000000
+      0.000000000000
+     -1.000000000000
+      1.000000000000
+      0.000000000000
+      0.000000000000
+      0.000000000000
+      1.000000000000
+      0.000000000000
+      0.000000000000
+      0.000000000000
+      1.000000000000
+       2.185046903639       0.000000000000       0.000000000000 Born effective charge atom 1
+       0.000000000000       2.185046903639       0.000000000000
+       0.000000000000       0.000000000000       2.185046903639
+      -2.185046903639       0.000000000000       0.000000000000 Born effective charge atom 2
+       0.000000000000      -2.185046903639       0.000000000000
+       0.000000000000       0.000000000000      -2.185046903639
diff --git a/tests/convert_XX_to_forceconstant/reference/outfile.lotosplitting b/tests/convert_XX_to_forceconstant/reference/outfile.lotosplitting
new file mode 100644
index 00000000..8c3d0916
--- /dev/null
+++ b/tests/convert_XX_to_forceconstant/reference/outfile.lotosplitting
@@ -0,0 +1,9 @@
+   20.831685287993746        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        20.831685287993746        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        20.831685287993746     
+   2.1850469036385016        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000        2.1850469036385016        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000        2.1850469036385016     
+  -2.1850469036385016        0.0000000000000000        0.0000000000000000     
+   0.0000000000000000       -2.1850469036385016        0.0000000000000000     
+   0.0000000000000000        0.0000000000000000       -2.1850469036385016     
diff --git a/tests/convert_XX_to_forceconstant/reference/outfile.ucposcar b/tests/convert_XX_to_forceconstant/reference/outfile.ucposcar
new file mode 100644
index 00000000..3297d89e
--- /dev/null
+++ b/tests/convert_XX_to_forceconstant/reference/outfile.ucposcar
@@ -0,0 +1,10 @@
+ Structure from Abinit DDB file
+        6.452451186750
+     0.00000000000000     0.50000000000000     0.50000000000000 
+     0.50000000000000     0.00000000000000     0.50000000000000 
+     0.50000000000000     0.50000000000000     0.00000000000000 
+  In Sb
+  1 1
+ Direct coordinates
+   0.00000000000000   0.00000000000000   0.00000000000000  site 1 species 1: In
+   0.25000000000000   0.25000000000000   0.25000000000000  site 2 species 2: Sb
diff --git a/tests/convert_XX_to_forceconstant/test_convert_XX_to_forceconstant.py b/tests/convert_XX_to_forceconstant/test_convert_XX_to_forceconstant.py
new file mode 100644
index 00000000..818f867c
--- /dev/null
+++ b/tests/convert_XX_to_forceconstant/test_convert_XX_to_forceconstant.py
@@ -0,0 +1,22 @@
+import numpy as np
+from pathlib import Path
+
+parent = Path(__file__).parent
+folder = parent / "reference"
+
+
+def test_tdep_outfile(file="outfile.forceconstant"):
+    file_ref = folder / file
+    file_new = parent / file
+
+    data_ref = np.loadtxt(file_ref, skiprows=0, comments=["q", "2n"])
+    data_new = np.loadtxt(file_new, skiprows=0, comments=["q", "2n"])
+
+    np.testing.assert_allclose(data_ref, data_new, err_msg=file_new.absolute())
+    print("all done and all close")
+
+
+if __name__ == "__main__":
+    test_tdep_outfile()
+    test_tdep_outfile(file="outfile.ucposcar")
+    test_tdep_outfile(file="outfile.lotosplitting")

From a25544dfdf91ae088d4d8b58363cc3e0ad3f55b3 Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Thu, 17 Jul 2025 18:18:36 +0200
Subject: [PATCH 07/10] activate tests for convert_XX

---
 .../test_convert_XX_to_forceconstant.py       | 37 ++++++++++++++-----
 tests/make_all_testfiles.sh                   |  1 +
 2 files changed, 28 insertions(+), 10 deletions(-)

diff --git a/tests/convert_XX_to_forceconstant/test_convert_XX_to_forceconstant.py b/tests/convert_XX_to_forceconstant/test_convert_XX_to_forceconstant.py
index 818f867c..793cdebe 100644
--- a/tests/convert_XX_to_forceconstant/test_convert_XX_to_forceconstant.py
+++ b/tests/convert_XX_to_forceconstant/test_convert_XX_to_forceconstant.py
@@ -5,18 +5,35 @@
 folder = parent / "reference"
 
 
-def test_tdep_outfile(file="outfile.forceconstant"):
-    file_ref = folder / file
-    file_new = parent / file
 
-    data_ref = np.loadtxt(file_ref, skiprows=0, comments=["q", "2n"])
-    data_new = np.loadtxt(file_new, skiprows=0, comments=["q", "2n"])
+def _read_fc(file, offset1, offset2):
+    rows = []
+    with open(file) as f:
+        # read header
+        next(f)
+        next(f)
+        nneighbors = int(next(f).split()[0])
 
-    np.testing.assert_allclose(data_ref, data_new, err_msg=file_new.absolute())
-    print("all done and all close")
+        lines = f.readlines()
+
+    for ii in range(nneighbors):
+        row = lines[ii * offset1 + offset2 : (ii + 1) * offset1]
+        rows.append(np.fromstring("".join(row), sep=" "))
+
+    return np.array(rows)
+
+def _read_fc2(file):
+    return _read_fc(file, offset1=5, offset2=2)                                                                                                                                     
+
+def test_fc2(file="outfile.forceconstant"):
+    data_ref = _read_fc2(folder / file)
+    data_new = _read_fc2(parent / file)
+
+    np.testing.assert_allclose(data_ref, data_new, err_msg=(parent / file).absolute())
 
 
 if __name__ == "__main__":
-    test_tdep_outfile()
-    test_tdep_outfile(file="outfile.ucposcar")
-    test_tdep_outfile(file="outfile.lotosplitting")
+    test_fc2()
+#    test_ucposcar(file="outfile.ucposcar")
+#    test_loto(file="outfile.lotosplitting")
+
diff --git a/tests/make_all_testfiles.sh b/tests/make_all_testfiles.sh
index 3292df39..70438fd9 100644
--- a/tests/make_all_testfiles.sh
+++ b/tests/make_all_testfiles.sh
@@ -3,6 +3,7 @@ atomic_distribution/
 canonical_configuration/
 crystal_structure_info/
 dump_dynamical_matrices/
+convert_XX_to_forceconstant/
 extract_forceconstants/
 generate_structure/
 lineshape/

From 05409748d1cf05ede3233600011aa0615667247d Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Thu, 17 Jul 2025 18:39:34 +0200
Subject: [PATCH 08/10] missing files arg

---
 tests/convert_XX_to_forceconstant/Makefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/convert_XX_to_forceconstant/Makefile b/tests/convert_XX_to_forceconstant/Makefile
index f9b536fa..1fa7f5ce 100644
--- a/tests/convert_XX_to_forceconstant/Makefile
+++ b/tests/convert_XX_to_forceconstant/Makefile
@@ -1,2 +1,2 @@
 testfiles:
-	convert_XX_to_forceconstant 
+	convert_XX_to_forceconstant  --files infile.DDB

From aa8900365255f856deee8bad2e17d7a48643d47a Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Thu, 17 Jul 2025 19:09:46 +0200
Subject: [PATCH 09/10] get some debug info. Seems that the importer does not
 create a univocal order for ifc2 in the forceconstant filegit add Makefile

---
 tests/convert_XX_to_forceconstant/Makefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/convert_XX_to_forceconstant/Makefile b/tests/convert_XX_to_forceconstant/Makefile
index 1fa7f5ce..6d870723 100644
--- a/tests/convert_XX_to_forceconstant/Makefile
+++ b/tests/convert_XX_to_forceconstant/Makefile
@@ -1,2 +1,2 @@
 testfiles:
-	convert_XX_to_forceconstant  --files infile.DDB
+	convert_XX_to_forceconstant  --files infile.DDB | tee convert_XX_to_forceconstant.log

From 99b90c499384e4ea3301be4fdef402ed37b3c1da Mon Sep 17 00:00:00 2001
From: Matthieu Verstraete <matthieu.jean.verstraete@gmail.com>
Date: Thu, 29 Jan 2026 15:38:57 +0100
Subject: [PATCH 10/10] added proper Hermitian constraint RHS from Olle's input
 in main branch and in ifc_solver.  Might be ok, at least produces same
 forceconstants as before

---
 src/convert_XX_to_forceconstant/main.f90 | 166 ++++++++++++++++++-----
 1 file changed, 129 insertions(+), 37 deletions(-)

diff --git a/src/convert_XX_to_forceconstant/main.f90 b/src/convert_XX_to_forceconstant/main.f90
index 6a38b8a3..fe1f181a 100644
--- a/src/convert_XX_to_forceconstant/main.f90
+++ b/src/convert_XX_to_forceconstant/main.f90
@@ -1,31 +1,32 @@
 #include "precompilerdefinitions"
 program convert_XX_to_forceconstant
 !!{!src/convert_XX_to_forceconstant/manual.md!}
-use konstanter, only: flyt, lo_huge, lo_tol, lo_sqtol, lo_pressure_HartreeBohr_to_GPa
-use gottochblandat, only: lo_chop, lo_clean_fractional_coordinates, tochar, open_file
+use konstanter, only: r8, lo_huge, lo_tol, lo_sqtol, lo_pressure_HartreeBohr_to_GPa
+use gottochblandat, only: lo_chop, lo_clean_fractional_coordinates, tochar, open_file, lo_unflatten_2tensor, lo_flattentensor
 use mpi_wrappers, only: lo_mpi_helper
 use lo_memtracker, only: lo_mem_helper
 use type_crystalstructure, only: lo_crystalstructure
 use type_forceconstant_secondorder, only: lo_forceconstant_secondorder
 !use type_symmetrylist, only: lo_symlist
 use lo_symmetry_of_interactions, only: lo_interaction_tensors
-use type_forcemap, only: lo_forcemap
+use type_forcemap, only: lo_forcemap,lo_coeffmatrix_unitcell_Z_singlet
 use type_qpointmesh, only: lo_qpoint
 
 use options, only: lo_opts
 use io, only: read_ddb_file
 !use tofc, only: forceconstant_from_dynmat
 use ifc_solvers, only: lo_irreducible_forceconstant_from_qmesh_dynmat, lo_solve_for_borncharges
+use lo_longrange_electrostatics, only: lo_ewald_parameters
 
 implicit none
 type(lo_mpi_helper) :: mw
 type(lo_mem_helper) :: mem
 type(lo_opts) :: opts
 type(lo_crystalstructure) :: uc
-complex(flyt), dimension(:, :, :), allocatable :: dynmat
-real(flyt), dimension(:, :, :), allocatable :: born_effective_charges
-real(flyt), dimension(:, :), allocatable :: qvecs
-real(flyt), dimension(3, 3) :: dielectric_tensor
+complex(r8), dimension(:, :, :), allocatable :: dynmat
+real(r8), dimension(:, :, :), allocatable :: born_effective_charges
+real(r8), dimension(:, :), allocatable :: qvecs
+real(r8), dimension(3, 3) :: dielectric_tensor
 
 ! Grab stuff from DDB files
 init: block
@@ -45,32 +46,23 @@ program convert_XX_to_forceconstant
     type(lo_crystalstructure) :: ss
     type(lo_forceconstant_secondorder) :: fc
     type(lo_qpoint), dimension(:), allocatable :: qp
-    complex(flyt), dimension(:, :, :, :), allocatable :: wdm
-    complex(flyt), dimension(:, :, :), allocatable :: lrdynmat, ldynmat
-    real(flyt), dimension(3) :: v0
-    real(flyt) :: f0
-    real(flyt), dimension(:), allocatable :: hermitian_rhs, huang_rhs, rotational_rhs
+    complex(r8), dimension(:, :, :, :), allocatable :: wdm
+    complex(r8), dimension(:, :, :), allocatable :: lrdynmat, ldynmat
+    real(r8), dimension(3) :: vv
+    real(r8) :: f0
     integer, dimension(3) :: qdim
     integer :: i, j, a1, a2, ii, jj, q, qq, nq, u
     logical :: polar
 
-    allocate(hermitian_rhs(9*uc%na))
-    allocate(rotational_rhs(27*uc%na))
-    allocate(huang_rhs(81))
-    hermitian_rhs=0.0d0
-    rotational_rhs=0.0d0
-    huang_rhs=0.0d0
-
-
     polar = .false.
     ! Now ... try to figure out the q-dimensions. Not too shabby. I'm fairly certain it's quite stable.
-    v0 = lo_huge
+    vv = lo_huge
     do j = 1, 3
     do i = 1, size(qvecs, 2)
-        if (abs(qvecs(j, i)) .gt. lo_sqtol) v0(j) = min(v0(j), qvecs(j, i))
+        if (abs(qvecs(j, i)) .gt. lo_sqtol) vv(j) = min(vv(j), qvecs(j, i))
     end do
     end do
-    qdim = int(anint(1.0_flyt/v0))
+    qdim = int(anint(1.0_r8/vv))
     ! Only override if no qgrid is specified.
     if ( opts%qgrid(1) .eq. -1 ) opts%qgrid=qdim
     write(*,*) "Supercell Size : "
@@ -102,24 +94,125 @@ program convert_XX_to_forceconstant
         polar = .false.
     end if
     ! Get the symmetry stuff
-    if (opts%cutoff > 0.0_flyt) then
+    if (opts%cutoff > 0.0_r8) then
         f0 = opts%cutoff
-        call sl%generate(uc, ss, cutoff2=f0, cutoff3=-1.0_flyt, cutoff4=-1.0_flyt, polar=polar, transposition=.true., &
+        call sl%generate(uc, ss, cutoff2=f0, cutoff3=-1.0_r8, cutoff4=-1.0_r8, polar=polar, transposition=.true., &
                          spacegroup=.true., verbosity=opts%verbosity + 1, firstorder=.false., wzdim=[-1, -1, -1], mw=mw, mem=mem)
     elseif (opts%truncate) then
         f0 = ss%maxcutoff() !*0.25
-        call sl%generate(uc, ss, cutoff2=f0, cutoff3=-1.0_flyt, cutoff4=-1.0_flyt, polar=polar, transposition=.true., &
+        call sl%generate(uc, ss, cutoff2=f0, cutoff3=-1.0_r8, cutoff4=-1.0_r8, polar=polar, transposition=.true., &
                          spacegroup=.true., verbosity=opts%verbosity + 1, firstorder=.false., wzdim=[-1, -1, -1], mw=mw, mem=mem)
     else
-        call sl%generate(uc, ss, cutoff2=-1.0_flyt, cutoff3=-1.0_flyt, cutoff4=-1.0_flyt, polar=polar, transposition=.true., &
+        call sl%generate(uc, ss, cutoff2=-1.0_r8, cutoff3=-1.0_r8, cutoff4=-1.0_r8, polar=polar, transposition=.true., &
                          spacegroup=.true., verbosity=opts%verbosity + 1, firstorder=.false., wzdim=[-2, -2, -2], mw=mw, mem=mem)
     end if
 
     ! And the forcemap
     call map%generate(uc, ss, polarcorrectiontype=3, st=sl, mw=mw, mem=mem, verbosity=opts%verbosity + 1)
     !call map%generate(sl,uc,ss,polarcorrectiontype=3,verbosity=opts%verbosity+1)
-    call map%forceconstant_constraints(uc, rotational=.true., huanginvariances=.true., hermitian=.true., &
-&        hermitian_rhs=hermitian_rhs,huang_rhs=huang_rhs,rotational_rhs=rotational_rhs, verbosity=opts%verbosity + 1)
+
+    ! As soon as we know the Born charges we can construct the IFC constraints
+    buildconstraints: block
+        type(lo_ewald_parameters) :: ew
+        complex(r8), dimension(:,:,:,:), allocatable :: D0
+        real(r8), dimension(:,:,:,:), allocatable :: rottensor
+        real(r8), dimension(:,:,:), allocatable :: wZ,wD
+        real(r8), dimension(:,:), allocatable :: coeff_Z
+        real(r8), dimension(:), allocatable :: v0
+        real(r8), dimension(:), allocatable :: hermitian_rhs, huang_rhs, rotational_rhs
+        real(r8), dimension(3,3,3,3) :: bracket
+        real(r8), dimension(3,3) :: eps,m0,m1
+        integer :: k,l
+
+        allocate(hermitian_rhs(9*uc%na))
+        allocate(rotational_rhs(27*uc%na))
+        allocate(huang_rhs(81))
+        hermitian_rhs=0.0_r8
+        rotational_rhs=0.0_r8
+        huang_rhs=0.0_r8
+
+        if ( map%polar .gt. 0 ) then
+            ! First thing we need is the polar dynamical matrix to know
+            ! how we should build the Hermiticity constraints.
+            !eps=lo_unflatten_2tensor(matmul(map%eps_global_shell%coeff, map%xuc%x_eps_global))
+            eps = dielectric_tensor
+
+            allocate(wZ(3,3,uc%na))
+            allocate(wD(3,3,uc%na))
+            allocate(v0(9*uc%na))
+            allocate(coeff_Z(uc%na*9,map%xuc%nx_Z_singlet))
+            allocate(D0(3,3,uc%na,uc%na))
+            wZ=0.0_r8
+            wD=0.0_r8
+            v0=0.0_r8
+            coeff_Z=0.0_r8
+            D0=0.0_r8
+
+            call lo_coeffmatrix_unitcell_Z_singlet(map, coeff_Z)
+            v0=matmul(coeff_Z,map%xuc%x_Z_singlet)
+            do a1 = 1, uc%na
+                wZ(:, :, a1) = lo_unflatten_2tensor(v0((a1 - 1)*9 + 1:a1*9))
+            end do
+
+            call ew%set(uc, eps, 2, 1E-20_r8, verbosity=-1)
+            call ew%longrange_dynamical_matrix(uc, [0.0_r8, 0.0_r8, 0.0_r8], wZ, wD, eps, D0, reconly=.true., chgmult=.true.)
+
+            do a1=1,uc%na
+                m0=0.0_r8
+                m1=0.0_r8
+                do a2=1,uc%na
+                    m0=m0+real(d0(:,:,a1,a2),r8)
+                    m1=m1+real(d0(:,:,a2,a1),r8)
+                enddo
+                m0=m0-m1
+                hermitian_rhs( (a1-1)*9+1:a1*9 ) = -lo_flattentensor(m0)
+            enddo
+            hermitian_rhs = lo_chop(hermitian_rhs,1E-12_r8)
+
+            ! Next up we do the huang + rotational invariances
+            allocate(rottensor(3,3,3,uc%na))
+            rottensor=0.0_r8
+            call ew%longrange_elastic_constant_bracket( uc, wZ, eps, bracket, rottensor, reconly=.true., mw=mw, verbosity=opts%verbosity)
+
+            huang_rhs=0.0_r8
+            ii=0
+            do i=1,3
+            do j=1,3
+            do k=1,3
+            do l=1,3
+                ii=ii+1
+                huang_rhs(ii) = bracket(k,l,i,j) - bracket(i,j,k,l)
+            enddo
+            enddo
+            enddo
+            enddo
+            huang_rhs = lo_chop(huang_rhs,1E-12_r8)
+
+            ii=0
+            do a1=1,uc%na
+            do i=1,3
+            do j=1,3
+            do k=1,3
+                ii=ii+1
+                rotational_rhs(ii) = rottensor(i,j,k,a1)-rottensor(i,k,j,a1)
+            enddo
+            enddo
+            enddo
+            enddo
+            rotational_rhs = lo_chop(rotational_rhs,1E-12_r8)
+
+        else
+            ! We just have zeros
+            huang_rhs=0.0_r8
+            hermitian_rhs=0.0_r8
+            rotational_rhs=0.0_r8
+        endif
+
+        call map%forceconstant_constraints(uc,rotational=.true.,huanginvariances=.true.,hermitian=.true.,hermitian_rhs=hermitian_rhs,huang_rhs=huang_rhs,rotational_rhs=rotational_rhs,verbosity=opts%verbosity)
+    end block buildconstraints
+
+!    call map%forceconstant_constraints(uc, rotational=.true., huanginvariances=.true., hermitian=.true., &
+!&        hermitian_rhs=hermitian_rhs,huang_rhs=huang_rhs,rotational_rhs=rotational_rhs, verbosity=opts%verbosity + 1)
 
 
     ! Might as well do this thing in parallel. Could get slow for many q-points otherwise.
@@ -137,19 +230,19 @@ program convert_XX_to_forceconstant
             call lo_solve_for_borncharges(map, p=uc, Z=born_effective_charges, eps=dielectric_tensor, verbosity=opts%verbosity, mw=mw, mem=mem)
             call map%get_secondorder_forceconstant(uc, fc, verbosity=opts%verbosity, mem=mem)
             lo_allocate(wdm(3, 3, uc%na, uc%na))
-            wdm = 0.0_flyt
+            wdm = 0.0_r8
         end if
-        ldynmat = 0.0_flyt
-        lrdynmat = 0.0_flyt
+        ldynmat = 0.0_r8
+        lrdynmat = 0.0_r8
         q = 0
         do qq = 1, size(qvecs, 2)
             if (mod(qq, mw%n) .ne. mw%r) cycle
             ! Grab the q-points
             q = q + 1
-            v0 = lo_clean_fractional_coordinates(qvecs(:, qq))
-            v0 = lo_chop(v0, 1E-12_flyt)
-            v0 = matmul(uc%reciprocal_latticevectors, v0)
-            qp(q)%r = v0 - uc%bz%gshift(v0)
+            vv = lo_clean_fractional_coordinates(qvecs(:, qq))
+            vv = lo_chop(vv, 1E-12_r8)
+            vv = matmul(uc%reciprocal_latticevectors, vv)
+            qp(q)%r = vv - uc%bz%gshift(vv)
             qp(q)%n_invariant_operation = 0
             ! Store the relevant dynamical matrices for this rank, first the shortrange
             ldynmat(:, :, q) = dynmat(:, :, qq)
@@ -230,7 +323,6 @@ program convert_XX_to_forceconstant
         end if
     end if
 
-    deallocate(hermitian_rhs,huang_rhs,rotational_rhs)
 end block solve
 
 if (mw%talk) write (*, *) 'All done!'