Transformer/Examples/Cu2ZnSnS4.geometry.in at master · JMSkelton/Transformer · GitHub

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# Cu2ZnSnS4
lattice_vector      5.35967401      0.00000000      0.00000000
lattice_vector      0.00000000      5.35967401      0.00000000
lattice_vector      0.00000000      0.00000000     10.83136737
atom       1.24009718      4.07207538      9.42456701 S
atom       1.28759863      1.24009718      1.40680036 S
atom       1.39223837      1.43973982      6.82248404 S
atom       1.43973982      3.96743563      4.00888333 S
atom       3.91993419      1.39223837      4.00888333 S
atom       3.96743563      3.91993419      6.82248404 S
atom       4.07207538      4.11957683      1.40680036 S
atom       4.11957683      1.28759863      9.42456701 S
atom       0.00000000      0.00000000      0.00000000 Cu
atom       0.00000000      2.67983700      8.12352553 Cu
atom       2.67983700      0.00000000      2.70784184 Cu
atom       2.67983700      2.67983700      5.41568368 Cu
atom       0.00000000      2.67983700      2.70784184 Zn
atom       2.67983700      0.00000000      8.12352553 Zn
atom       0.00000000      0.00000000      5.41568368 Sn
atom       2.67983700      2.67983700      0.00000000 Sn