# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71d7b626-46df-4a0a-88dc-d2fe4a27cc64/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for CuSbPbS3 / Pmn2_1 (31) / materials id 649774](https://mdr.nims.go.jp/datasets/0de150a3-3e98-47ba-ac1f-66af6bd583a9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.768702080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.019609830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.514467399999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.244788730000000, 0.281858460000000, 0.430264540000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.744788730000000, 0.718141540000000, 0.930264540000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.755211270000000, 0.281858460000000, 0.430264540000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.255211270000000, 0.718141540000000, 0.930264540000000 ] mass: 63.546000 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.072990940000000, 0.050181960000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.927009060000000, 0.550181960000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.488904740000000, 0.664504650000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.511095260000000, 0.164504650000000 ] mass: 121.760000 - symbol: Pb # 9 coordinates: [ 0.500000000000000, 0.925421420000000, 0.497117160000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.074578580000000, 0.997117160000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.500000000000000, 0.566648890000000, 0.184377600000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.000000000000000, 0.433351110000000, 0.684377600000000 ] mass: 207.200000 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.766586620000000, 0.800500180000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.235706490000000, 0.292959300000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.264499350000000, 0.569769710000000, 0.481791770000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.764293510000000, 0.792959300000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.235500650000000, 0.430230290000000, 0.981791770000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.762395710000000, 0.108805510000000, 0.646426580000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.735500650000000, 0.569769710000000, 0.481791770000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.237604290000000, 0.108805510000000, 0.646426580000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.764499350000000, 0.430230290000000, 0.981791770000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.262395710000000, 0.891194490000000, 0.146426580000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.500000000000000, 0.233413380000000, 0.300500180000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.737604290000000, 0.891194490000000, 0.146426580000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.128721630679394, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.124694345635017, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117447158233291 ] # c*unit_cell: lattice: - [ 7.768702080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.019609830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.514467399999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.244788730000000, 0.281858460000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.744788730000000, 0.718141540000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.755211270000000, 0.281858460000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.255211270000000, 0.718141540000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.072990940000000, 0.050181960000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.927009060000000, 0.550181960000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.488904740000000, 0.664504650000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.511095260000000, 0.164504650000000 ] mass: 121.760000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.500000000000000, 0.925421420000000, 0.497117160000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.074578580000000, 0.997117160000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.500000000000000, 0.566648890000000, 0.184377600000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.000000000000000, 0.433351110000000, 0.684377600000000 ] mass: 207.200000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.766586620000000, 0.800500180000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.235706490000000, 0.292959300000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.264499350000000, 0.569769710000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.764293510000000, 0.792959300000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.235500650000000, 0.430230290000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.762395710000000, 0.108805510000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.735500650000000, 0.569769710000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.237604290000000, 0.108805510000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.764499350000000, 0.430230290000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.262395710000000, 0.891194490000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.500000000000000, 0.233413380000000, 0.300500180000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.737604290000000, 0.891194490000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 15.537404159999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.039219660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.514467399999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.122394365000000, 0.140929230000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.622394365000000, 0.140929230000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.122394365000000, 0.640929230000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.622394365000000, 0.640929230000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.372394365000000, 0.359070770000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.872394365000000, 0.359070770000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.372394365000000, 0.859070770000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.872394365000000, 0.859070770000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.377605635000000, 0.140929230000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.877605635000000, 0.140929230000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.377605635000000, 0.640929230000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.877605635000000, 0.640929230000000, 0.430264540000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.127605635000000, 0.359070770000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.627605635000000, 0.359070770000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.127605635000000, 0.859070770000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.627605635000000, 0.859070770000000, 0.930264540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Sb # 17 coordinates: [ 0.250000000000000, 0.036495470000000, 0.050181960000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.750000000000000, 0.036495470000000, 0.050181960000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 19 coordinates: [ 0.250000000000000, 0.536495470000000, 0.050181960000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 20 coordinates: [ 0.750000000000000, 0.536495470000000, 0.050181960000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 21 coordinates: [ 0.000000000000000, 0.463504530000000, 0.550181960000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.500000000000000, 0.463504530000000, 0.550181960000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 23 coordinates: [ 0.000000000000000, 0.963504530000000, 0.550181960000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 24 coordinates: [ 0.500000000000000, 0.963504530000000, 0.550181960000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 25 coordinates: [ 0.250000000000000, 0.244452370000000, 0.664504650000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.750000000000000, 0.244452370000000, 0.664504650000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.250000000000000, 0.744452370000000, 0.664504650000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.750000000000000, 0.744452370000000, 0.664504650000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.000000000000000, 0.255547630000000, 0.164504650000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.500000000000000, 0.255547630000000, 0.164504650000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 31 coordinates: [ 0.000000000000000, 0.755547630000000, 0.164504650000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 32 coordinates: [ 0.500000000000000, 0.755547630000000, 0.164504650000000 ] mass: 121.760000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.250000000000000, 0.462710710000000, 0.497117160000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.750000000000000, 0.462710710000000, 0.497117160000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.250000000000000, 0.962710710000000, 0.497117160000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.750000000000000, 0.962710710000000, 0.497117160000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.037289290000000, 0.997117160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.500000000000000, 0.037289290000000, 0.997117160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.000000000000000, 0.537289290000000, 0.997117160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.537289290000000, 0.997117160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.250000000000000, 0.283324445000000, 0.184377600000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.750000000000000, 0.283324445000000, 0.184377600000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.250000000000000, 0.783324445000000, 0.184377600000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.750000000000000, 0.783324445000000, 0.184377600000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.000000000000000, 0.216675555000000, 0.684377600000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.500000000000000, 0.216675555000000, 0.684377600000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.000000000000000, 0.716675555000000, 0.684377600000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 48 coordinates: [ 0.500000000000000, 0.716675555000000, 0.684377600000000 ] mass: 207.200000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.383293310000000, 0.800500180000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.383293310000000, 0.800500180000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.883293310000000, 0.800500180000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.500000000000000, 0.883293310000000, 0.800500180000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.117853245000000, 0.292959300000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.500000000000000, 0.117853245000000, 0.292959300000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.617853245000000, 0.292959300000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.500000000000000, 0.617853245000000, 0.292959300000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.132249675000000, 0.284884855000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.632249675000000, 0.284884855000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.132249675000000, 0.784884855000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.632249675000000, 0.784884855000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.250000000000000, 0.382146755000000, 0.792959300000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.750000000000000, 0.382146755000000, 0.792959300000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.250000000000000, 0.882146755000000, 0.792959300000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.750000000000000, 0.882146755000000, 0.792959300000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.117750325000000, 0.215115145000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.617750325000000, 0.215115145000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.117750325000000, 0.715115145000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.617750325000000, 0.715115145000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.381197855000000, 0.054402755000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.881197855000000, 0.054402755000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.381197855000000, 0.554402755000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.881197855000000, 0.554402755000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.367750325000000, 0.284884855000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.867750325000000, 0.284884855000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.367750325000000, 0.784884855000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.867750325000000, 0.784884855000000, 0.481791770000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.118802145000000, 0.054402755000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.618802145000000, 0.054402755000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.118802145000000, 0.554402755000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.618802145000000, 0.554402755000000, 0.646426580000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.382249675000000, 0.215115145000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.882249675000000, 0.215115145000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.382249675000000, 0.715115145000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.882249675000000, 0.715115145000000, 0.981791770000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.131197855000000, 0.445597245000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.631197855000000, 0.445597245000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.131197855000000, 0.945597245000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.631197855000000, 0.945597245000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.250000000000000, 0.116706690000000, 0.300500180000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.750000000000000, 0.116706690000000, 0.300500180000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.250000000000000, 0.616706690000000, 0.300500180000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.750000000000000, 0.616706690000000, 0.300500180000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.368802145000000, 0.445597245000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.868802145000000, 0.445597245000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.368802145000000, 0.945597245000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.868802145000000, 0.945597245000000, 0.146426580000000 ] mass: 32.065000 reduced_to: 93born_effective_charge:- # 1 (Cu) - [ 0.419895340000000, 0.045435270000000, -0.082618260000000 ] - [ 0.068542960000000, 0.712380860000000, -0.373736700000000 ] - [ 0.075521680000000, -0.176347350000000, 0.092815280000000 ]- # 2 (Cu) - [ 0.419895340000000, -0.045435270000000, -0.082618260000000 ] - [ -0.068542960000000, 0.712380860000000, 0.373736700000000 ] - [ 0.075521680000000, 0.176347350000000, 0.092815280000000 ]- # 3 (Cu) - [ 0.419895340000000, -0.045435270000000, 0.082618260000000 ] - [ -0.068542960000000, 0.712380860000000, -0.373736700000000 ] - [ -0.075521680000000, -0.176347350000000, 0.092815280000000 ]- # 4 (Cu) - [ 0.419895340000000, 0.045435270000000, 0.082618260000000 ] - [ 0.068542960000000, 0.712380860000000, 0.373736700000000 ] - [ -0.075521680000000, 0.176347350000000, 0.092815280000000 ]- # 5 (Sb) - [ 2.972040090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.282061160000000, 0.734087360000000 ] - [ 0.000000000000000, 1.168716600000000, 2.183999480000000 ]- # 6 (Sb) - [ 2.972040090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.282061160000000, -0.734087360000000 ] - [ 0.000000000000000, -1.168716600000000, 2.183999480000000 ]- # 7 (Sb) - [ 3.704606360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.534940790000000, 1.144480500000000 ] - [ 0.000000000000000, 0.727946190000000, 3.401918020000000 ]- # 8 (Sb) - [ 3.704606360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.534940790000000, -1.144480500000000 ] - [ 0.000000000000000, -0.727946190000000, 3.401918020000000 ]- # 9 (Pb) - [ 3.742583180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.889582050000000, -1.100826690000000 ] - [ 0.000000000000000, -0.925203660000000, 3.779826480000000 ]- # 10 (Pb) - [ 3.742583180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.889582050000000, 1.100826690000000 ] - [ 0.000000000000000, 0.925203660000000, 3.779826480000000 ]- # 11 (Pb) - [ 4.415851830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.393607300000000, -0.581050150000000 ] - [ 0.000000000000000, -0.719518940000000, 4.181055300000000 ]- # 12 (Pb) - [ 4.415851830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.393607300000000, 0.581050150000000 ] - [ 0.000000000000000, 0.719518940000000, 4.181055300000000 ]- # 13 (S) - [ -0.969990320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.766532340000000, -0.118630920000000 ] - [ 0.000000000000000, -0.546384940000000, -2.589266900000000 ]- # 14 (S) - [ -1.112614960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.762226830000000, -0.114734060000000 ] - [ 0.000000000000000, 0.626296350000000, -2.521098030000000 ]- # 15 (S) - [ -3.604172310000000, -0.075135370000000, 0.153087090000000 ] - [ -0.437148840000000, -2.117601590000000, -0.011838650000000 ] - [ 0.081452610000000, 0.433043200000000, -2.726077780000000 ]- # 16 (S) - [ -1.112614960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.762226830000000, 0.114734060000000 ] - [ 0.000000000000000, -0.626296350000000, -2.521098030000000 ]- # 17 (S) - [ -3.604172310000000, -0.075135370000000, -0.153087090000000 ] - [ -0.437148840000000, -2.117601590000000, 0.011838650000000 ] - [ -0.081452610000000, -0.433043200000000, -2.726077780000000 ]- # 18 (S) - [ -3.191961120000000, -0.111643780000000, -0.405407940000000 ] - [ -0.074059130000000, -2.380495330000000, -0.618079270000000 ] - [ -0.590821890000000, 0.011908510000000, -1.584954670000000 ]- # 19 (S) - [ -3.604172310000000, 0.075135370000000, -0.153087090000000 ] - 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