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fix: Use JARVIS DFT to load valid AFLOW data #78

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Merged
sid-betalol merged 3 commits into from
Nov 6, 2025
Merged

fix: Use JARVIS DFT to load valid AFLOW data #78

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283d9a4
Filter exotic structures from AFLOW baseline sampling
sid-betalol Nov 6, 2025
1663f2d
feat: add aflow data
sid-betalol Nov 6, 2025
795ef15
fix: linting
sid-betalol Nov 6, 2025
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28 changes: 28 additions & 0 deletions baseline_data/aflow/JVASP-148476_GeTe.cif
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# generated using pymatgen
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26469078
_cell_length_b 4.26469078
_cell_length_c 4.26469078
_cell_angle_alpha 60.00246511
_cell_angle_beta 60.00246511
_cell_angle_gamma 60.00246511
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe
_chemical_formula_sum 'Ge1 Te1'
_cell_volume 54.84940421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000007 0.50000007 0.50000055 1
28 changes: 28 additions & 0 deletions baseline_data/aflow/JVASP-148486_YbGa.cif
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# generated using pymatgen
data_YbGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57532659
_cell_length_b 3.57532659
_cell_length_c 3.57567599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbGa
_chemical_formula_sum 'Yb1 Ga1'
_cell_volume 45.70772389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000048 0.50000048 0.50000056 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
27 changes: 27 additions & 0 deletions baseline_data/aflow/JVASP-148526_Te.cif
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# generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20965224
_cell_length_b 3.20965224
_cell_length_c 3.20965224
_cell_angle_alpha 89.98535861
_cell_angle_beta 89.98535861
_cell_angle_gamma 89.98535861
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te1
_cell_volume 33.06540879
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.00000000 1
28 changes: 28 additions & 0 deletions baseline_data/aflow/JVASP-148541_He.cif
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# generated using pymatgen
data_He
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73038939
_cell_length_b 2.73038939
_cell_length_c 4.41845788
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.02901065
_symmetry_Int_Tables_number 1
_chemical_formula_structural He
_chemical_formula_sum He2
_cell_volume 28.51829096
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
He He0 1 0.33338982 0.66661310 0.25000012 1
He He1 1 0.66661310 0.33338982 0.75000036 1
28 changes: 28 additions & 0 deletions baseline_data/aflow/JVASP-148606_BeTe.cif
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# generated using pymatgen
data_BeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80899923
_cell_length_b 3.80899923
_cell_length_c 3.80899923
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTe
_chemical_formula_sum 'Be1 Te1'
_cell_volume 39.07667987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.50000015 0.50000015 0.50000015 1
29 changes: 29 additions & 0 deletions baseline_data/aflow/JVASP-148621_ReSi2.cif
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# generated using pymatgen
data_ReSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54105046
_cell_length_b 4.54105046
_cell_length_c 4.54105046
_cell_angle_alpha 138.54490696
_cell_angle_beta 138.54490696
_cell_angle_gamma 60.06946495
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReSi2
_chemical_formula_sum 'Re1 Si2'
_cell_volume 40.61896587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.66792886 0.66792886 0.00000000 1
Si Si2 1 0.33207166 0.33207166 0.00000000 1
27 changes: 27 additions & 0 deletions baseline_data/aflow/JVASP-148652_Ne.cif
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# generated using pymatgen
data_Ne
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89687702
_cell_length_b 2.89687702
_cell_length_c 2.89687702
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ne
_chemical_formula_sum Ne1
_cell_volume 17.18997238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ne Ne0 1 0.00000000 0.00000000 0.00000000 1
29 changes: 29 additions & 0 deletions baseline_data/aflow/JVASP-148681_HgI2.cif
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# generated using pymatgen
data_HgI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25991514
_cell_length_b 3.25991514
_cell_length_c 11.50309123
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgI2
_chemical_formula_sum 'Hg1 I2'
_cell_volume 122.24388789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.50000075 0.50000075 0.49999995 1
I I1 1 0.50000075 0.50000075 0.81828860 1
I I2 1 0.50000075 0.50000075 0.18171129 1
28 changes: 28 additions & 0 deletions baseline_data/aflow/JVASP-148699_PbS.cif
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# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23577789
_cell_length_b 4.23577789
_cell_length_c 4.23577789
_cell_angle_alpha 59.99629212
_cell_angle_beta 59.99629212
_cell_angle_gamma 59.99629212
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb1 S1'
_cell_volume 53.73385865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.97788722 0.97788722 0.97788500 1
S S1 1 0.47771387 0.47771387 0.47771279 1
27 changes: 27 additions & 0 deletions baseline_data/aflow/JVASP-148708_Ca.cif
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# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82538582
_cell_length_b 3.82538582
_cell_length_c 3.82538582
_cell_angle_alpha 118.50627965
_cell_angle_beta 118.50627965
_cell_angle_gamma 92.60727601
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca1
_cell_volume 40.43159077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
27 changes: 27 additions & 0 deletions baseline_data/aflow/JVASP-148753_Tl.cif
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# generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50626863
_cell_length_b 3.50626863
_cell_length_c 3.50626863
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl
_chemical_formula_sum Tl1
_cell_volume 30.48039288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
27 changes: 27 additions & 0 deletions baseline_data/aflow/JVASP-148756_Ne.cif
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# generated using pymatgen
data_Ne
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93655938
_cell_length_b 2.93655938
_cell_length_c 2.93655938
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ne
_chemical_formula_sum Ne1
_cell_volume 17.90611472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ne Ne0 1 0.00000000 0.00000000 0.00000000 1
28 changes: 28 additions & 0 deletions baseline_data/aflow/JVASP-148781_LuRh.cif
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@@ -0,0 +1,28 @@
# generated using pymatgen
data_LuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33738143
_cell_length_b 3.33738143
_cell_length_c 3.33738143
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuRh
_chemical_formula_sum 'Lu1 Rh1'
_cell_volume 37.17213755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.49999979 0.49999979 0.49999979 1
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