# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c66f1911-56c4-4b72-a639-a748c7623ad6/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 AgSbPbS3 / P2_1/c (14) / materials id 560848](https://mdr.nims.go.jp/datasets/6c45c11b-a382-43e8-baf2-5a76e852a54c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.870494550000000, 0.000000000000000, -0.030193130000000 ] # a - [ 0.000000000000000, 12.421823450000000, 0.000000000000000 ] # b - [ -0.169741490000000, 0.000000000000000, 7.566193780000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.236697890000000, 0.257590600000000, 0.373879500000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.763302110000000, 0.742409400000000, 0.626120500000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.763302110000000, 0.757590600000000, 0.126120500000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.236697890000000, 0.242409400000000, 0.873879500000000 ] mass: 107.868200 - symbol: Sb # 5 coordinates: [ 0.732624310000000, 0.085534020000000, 0.131327750000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.267375690000000, 0.585534020000000, 0.368672250000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.267375690000000, 0.914465980000000, 0.868672250000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.732624310000000, 0.414465980000000, 0.631327750000000 ] mass: 121.760000 - symbol: Pb # 9 coordinates: [ 0.752610900000000, 0.419761020000000, 0.148153380000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.752610900000000, 0.080238980000000, 0.648153380000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.247389100000000, 0.919761020000000, 0.351846620000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.247389100000000, 0.580238980000000, 0.851846620000000 ] mass: 207.200000 - symbol: S # 13 coordinates: [ 0.256220300000000, 0.433271400000000, 0.148023440000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.144336300000000, 0.375881880000000, 0.628140660000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.256220300000000, 0.066728600000000, 0.648023440000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.743779700000000, 0.566728600000000, 0.851976560000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.144336300000000, 0.124118120000000, 0.128140660000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.855663700000000, 0.624118120000000, 0.371859340000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.743779700000000, 0.933271400000000, 0.351976560000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.332521980000000, 0.722798890000000, 0.135566190000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.332521980000000, 0.777201110000000, 0.635566190000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.667478020000000, 0.222798890000000, 0.364433810000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.855663700000000, 0.875881880000000, 0.871859340000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.667478020000000, 0.277201110000000, 0.864433810000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.170363056872573, 0.000000000000000, 0.003821958564020 ] # a* - [ 0.000000000000000, 0.080503478738462, 0.000000000000000 ] # b* - [ 0.000679839040991, 0.000000000000000, 0.132182101856209 ] # c*unit_cell: lattice: - [ 5.870494550000000, 0.000000000000000, -0.030193130000000 ] # a - [ 0.000000000000000, 12.421823450000000, 0.000000000000000 ] # b - [ -0.169741490000000, 0.000000000000000, 7.566193780000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.236697890000000, 0.257590600000000, 0.373879500000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.763302110000000, 0.742409400000000, 0.626120500000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.763302110000000, 0.757590600000000, 0.126120500000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.236697890000000, 0.242409400000000, 0.873879500000000 ] mass: 107.868200 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.732624310000000, 0.085534020000000, 0.131327750000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.267375690000000, 0.585534020000000, 0.368672250000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.267375690000000, 0.914465980000000, 0.868672250000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.732624310000000, 0.414465980000000, 0.631327750000000 ] mass: 121.760000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.752610900000000, 0.419761020000000, 0.148153380000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.752610900000000, 0.080238980000000, 0.648153380000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.247389100000000, 0.919761020000000, 0.351846620000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.247389100000000, 0.580238980000000, 0.851846620000000 ] mass: 207.200000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.256220300000000, 0.433271400000000, 0.148023440000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.144336300000000, 0.375881880000000, 0.628140660000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.256220300000000, 0.066728600000000, 0.648023440000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.743779700000000, 0.566728600000000, 0.851976560000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.144336300000000, 0.124118120000000, 0.128140660000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.855663700000000, 0.624118120000000, 0.371859340000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.743779700000000, 0.933271400000000, 0.351976560000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.332521980000000, 0.722798890000000, 0.135566190000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.332521980000000, 0.777201110000000, 0.635566190000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.667478020000000, 0.222798890000000, 0.364433810000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.855663700000000, 0.875881880000000, 0.871859340000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.667478020000000, 0.277201110000000, 0.864433810000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 17.611483650000000, 0.000000000000000, -0.090579390000000 ] # a - [ 0.000000000000000, 12.421823450000000, 0.000000000000000 ] # b - [ -0.339482980000000, 0.000000000000000, 15.132387560000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.078899296666667, 0.257590600000000, 0.186939750000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.412232630000000, 0.257590600000000, 0.186939750000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.745565963333333, 0.257590600000000, 0.186939750000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.078899296666667, 0.257590600000000, 0.686939750000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.412232630000000, 0.257590600000000, 0.686939750000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.745565963333333, 0.257590600000000, 0.686939750000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.254434036666667, 0.742409400000000, 0.313060250000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.587767370000000, 0.742409400000000, 0.313060250000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 9 coordinates: [ 0.921100703333333, 0.742409400000000, 0.313060250000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 10 coordinates: [ 0.254434036666667, 0.742409400000000, 0.813060250000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 11 coordinates: [ 0.587767370000000, 0.742409400000000, 0.813060250000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 12 coordinates: [ 0.921100703333333, 0.742409400000000, 0.813060250000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 13 coordinates: [ 0.254434036666667, 0.757590600000000, 0.063060250000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.587767370000000, 0.757590600000000, 0.063060250000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.921100703333333, 0.757590600000000, 0.063060250000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.254434036666667, 0.757590600000000, 0.563060250000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.587767370000000, 0.757590600000000, 0.563060250000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.921100703333333, 0.757590600000000, 0.563060250000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.078899296666667, 0.242409400000000, 0.436939750000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.412232630000000, 0.242409400000000, 0.436939750000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.745565963333333, 0.242409400000000, 0.436939750000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 22 coordinates: [ 0.078899296666667, 0.242409400000000, 0.936939750000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 23 coordinates: [ 0.412232630000000, 0.242409400000000, 0.936939750000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.745565963333333, 0.242409400000000, 0.936939750000000 ] mass: 107.868200 reduced_to: 19 - symbol: Sb # 25 coordinates: [ 0.244208103333333, 0.085534020000000, 0.065663875000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.577541436666667, 0.085534020000000, 0.065663875000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.910874770000000, 0.085534020000000, 0.065663875000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.244208103333333, 0.085534020000000, 0.565663875000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.577541436666667, 0.085534020000000, 0.565663875000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.910874770000000, 0.085534020000000, 0.565663875000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.089125230000000, 0.585534020000000, 0.184336125000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.422458563333333, 0.585534020000000, 0.184336125000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 33 coordinates: [ 0.755791896666667, 0.585534020000000, 0.184336125000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 34 coordinates: [ 0.089125230000000, 0.585534020000000, 0.684336125000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 35 coordinates: [ 0.422458563333333, 0.585534020000000, 0.684336125000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 36 coordinates: [ 0.755791896666667, 0.585534020000000, 0.684336125000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 37 coordinates: [ 0.089125230000000, 0.914465980000000, 0.434336125000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.422458563333333, 0.914465980000000, 0.434336125000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.755791896666667, 0.914465980000000, 0.434336125000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 40 coordinates: [ 0.089125230000000, 0.914465980000000, 0.934336125000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 41 coordinates: [ 0.422458563333333, 0.914465980000000, 0.934336125000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 42 coordinates: [ 0.755791896666667, 0.914465980000000, 0.934336125000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 43 coordinates: [ 0.244208103333333, 0.414465980000000, 0.315663875000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.577541436666667, 0.414465980000000, 0.315663875000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 45 coordinates: [ 0.910874770000000, 0.414465980000000, 0.315663875000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 46 coordinates: [ 0.244208103333333, 0.414465980000000, 0.815663875000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 47 coordinates: [ 0.577541436666667, 0.414465980000000, 0.815663875000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 48 coordinates: [ 0.910874770000000, 0.414465980000000, 0.815663875000000 ] mass: 121.760000 reduced_to: 43 - symbol: Pb # 49 coordinates: [ 0.250870300000000, 0.419761020000000, 0.074076690000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.584203633333333, 0.419761020000000, 0.074076690000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.917536966666667, 0.419761020000000, 0.074076690000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.250870300000000, 0.419761020000000, 0.574076690000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 53 coordinates: [ 0.584203633333333, 0.419761020000000, 0.574076690000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 54 coordinates: [ 0.917536966666667, 0.419761020000000, 0.574076690000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 55 coordinates: [ 0.250870300000000, 0.080238980000000, 0.324076690000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.584203633333333, 0.080238980000000, 0.324076690000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 57 coordinates: [ 0.917536966666667, 0.080238980000000, 0.324076690000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 58 coordinates: [ 0.250870300000000, 0.080238980000000, 0.824076690000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 59 coordinates: [ 0.584203633333333, 0.080238980000000, 0.824076690000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 60 coordinates: [ 0.917536966666667, 0.080238980000000, 0.824076690000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 61 coordinates: [ 0.082463033333333, 0.919761020000000, 0.175923310000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.415796366666667, 0.919761020000000, 0.175923310000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.749129700000000, 0.919761020000000, 0.175923310000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 64 coordinates: [ 0.082463033333333, 0.919761020000000, 0.675923310000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.415796366666667, 0.919761020000000, 0.675923310000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 66 coordinates: [ 0.749129700000000, 0.919761020000000, 0.675923310000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 67 coordinates: [ 0.082463033333333, 0.580238980000000, 0.425923310000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 68 coordinates: [ 0.415796366666667, 0.580238980000000, 0.425923310000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 69 coordinates: [ 0.749129700000000, 0.580238980000000, 0.425923310000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 70 coordinates: [ 0.082463033333333, 0.580238980000000, 0.925923310000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 71 coordinates: [ 0.415796366666667, 0.580238980000000, 0.925923310000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 72 coordinates: [ 0.749129700000000, 0.580238980000000, 0.925923310000000 ] mass: 207.200000 reduced_to: 67 - symbol: S # 73 coordinates: [ 0.085406766666667, 0.433271400000000, 0.074011720000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.418740100000000, 0.433271400000000, 0.074011720000000 ] mass: 32.065000 reduced_to: 73 - 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symbol: S # 129 coordinates: [ 0.889159340000000, 0.222798890000000, 0.182216905000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 130 coordinates: [ 0.222492673333333, 0.222798890000000, 0.682216905000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 131 coordinates: [ 0.555826006666667, 0.222798890000000, 0.682216905000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 132 coordinates: [ 0.889159340000000, 0.222798890000000, 0.682216905000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 133 coordinates: [ 0.285221233333333, 0.875881880000000, 0.435929670000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 134 coordinates: [ 0.618554566666667, 0.875881880000000, 0.435929670000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 135 coordinates: [ 0.951887900000000, 0.875881880000000, 0.435929670000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 136 coordinates: [ 0.285221233333333, 0.875881880000000, 0.935929670000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 137 coordinates: [ 0.618554566666667, 0.875881880000000, 0.935929670000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 138 coordinates: [ 0.951887900000000, 0.875881880000000, 0.935929670000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 139 coordinates: [ 0.222492673333333, 0.277201110000000, 0.432216905000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 140 coordinates: [ 0.555826006666667, 0.277201110000000, 0.432216905000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 141 coordinates: [ 0.889159340000000, 0.277201110000000, 0.432216905000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 142 coordinates: [ 0.222492673333333, 0.277201110000000, 0.932216905000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 143 coordinates: [ 0.555826006666667, 0.277201110000000, 0.932216905000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 144 coordinates: [ 0.889159340000000, 0.277201110000000, 0.932216905000000 ] mass: 32.065000 reduced_to: 139born_effective_charge:- # 1 (Ag) - [ 1.132537510000000, -0.255091740000000, -0.193397650000000 ] - [ -0.208912290000000, 1.429515270000000, -0.026362720000000 ] - [ -0.211768420000000, 0.143239740000000, 1.086180250000000 ]- # 2 (Ag) - [ 1.132537510000000, -0.255091740000000, -0.193397650000000 ] - [ -0.208912290000000, 1.429515270000000, -0.026362720000000 ] - [ -0.211768420000000, 0.143239740000000, 1.086180250000000 ]- # 3 (Ag) - [ 1.132537510000000, 0.255091740000000, -0.193397650000000 ] - [ 0.208912290000000, 1.429515270000000, 0.026362720000000 ] - [ -0.211768420000000, -0.143239740000000, 1.086180250000000 ]- # 4 (Ag) - [ 1.132537510000000, 0.255091740000000, -0.193397650000000 ] - [ 0.208912290000000, 1.429515270000000, 0.026362720000000 ] - [ -0.211768420000000, -0.143239740000000, 1.086180250000000 ]- # 5 (Sb) - [ 2.548100630000000, -0.245153170000000, -0.934111670000000 ] - [ -0.822705100000000, 3.470928410000000, 0.074123910000000 ] - [ -0.662163020000000, -0.026238530000000, 3.453218790000000 ]- # 6 (Sb) - [ 2.548100630000000, 0.245153170000000, -0.934111670000000 ] - [ 0.822705100000000, 3.470928410000001, -0.074123910000000 ] - [ -0.662163020000000, 0.026238530000000, 3.453218790000000 ]- # 7 (Sb) - [ 2.548100630000000, -0.245153170000000, -0.934111670000000 ] - [ -0.822705100000000, 3.470928410000001, 0.074123910000000 ] - [ -0.662163020000000, -0.026238530000000, 3.453218790000000 ]- # 8 (Sb) - [ 2.548100630000000, 0.245153170000000, -0.934111670000000 ] - [ 0.822705100000000, 3.470928410000001, -0.074123910000000 ] - [ -0.662163020000000, 0.026238530000000, 3.453218790000000 ]- # 9 (Pb) - [ 3.972940590000000, 0.396801450000000, 0.180116900000000 ] - [ 0.594812240000000, 3.940949910000001, -0.096158090000000 ] - [ 0.253941180000000, 0.034702920000000, 4.106978850000000 ]- # 10 (Pb) - [ 3.972940590000001, -0.396801450000000, 0.180116900000000 ] - [ -0.594812240000000, 3.940949910000001, 0.096158090000000 ] - [ 0.253941180000000, -0.034702920000000, 4.106978850000000 ]- # 11 (Pb) - [ 3.972940590000001, -0.396801450000000, 0.180116900000000 ] - [ -0.594812240000000, 3.940949910000001, 0.096158090000000 ] - [ 0.253941180000000, -0.034702920000000, 4.106978850000000 ]- # 12 (Pb) - [ 3.972940590000001, 0.396801450000000, 0.180116900000000 ] - [ 0.594812240000000, 3.940949910000001, -0.096158090000000 ] - [ 0.253941180000000, 0.034702920000000, 4.106978850000000 ]- # 13 (S) - [ -2.200907280000000, 0.320444550000000, 0.489664030000000 ] - [ -0.177451570000000, -2.643672310000000, -0.022976640000000 ] - [ 0.065238090000000, -0.043163400000000, -2.835483720000000 ]- # 14 (S) - [ -3.503774540000001, -0.162381420000000, -0.137468320000000 ] - [ -0.399417260000000, -2.240322620000000, 0.035576060000000 ] - [ 0.422805430000000, -0.198390090000000, -1.779692430000000 ]- # 15 (S) - [ -2.200907280000000, -0.320444550000000, 0.489664030000000 ] - [ 0.177451570000000, -2.643672310000000, 0.022976640000000 ] - [ 0.065238090000000, 0.043163400000000, -2.835483720000000 ]- # 16 (S) - [ -2.200907280000000, 0.320444550000000, 0.489664030000000 ] - [ -0.177451570000000, -2.643672310000000, -0.022976640000000 ] - [ 0.065238090000000, -0.043163400000000, -2.835483720000000 ]- # 17 (S) - [ -3.503774540000001, 0.162381420000000, -0.137468320000000 ] - [ 0.399417260000000, -2.240322620000000, -0.035576060000000 ] - [ 0.422805430000000, 0.198390090000000, -1.779692430000000 ]- # 18 (S) - [ -3.503774540000001, -0.162381420000000, -0.137468320000000 ] - [ -0.399417260000000, -2.240322620000000, 0.035576060000000 ] - [ 0.422805430000000, -0.198390090000000, -1.779692430000000 ]- # 19 (S) - [ -2.200907280000000, -0.320444550000000, 0.489664030000000 ] - [ 0.177451570000000, -2.643672310000000, 0.022976640000000 ] - [ 0.065238090000000, 0.043163400000000, -2.835483720000000 ]- # 20 (S) - [ -1.948896910000000, -0.728785220000000, 0.595196720000000 ] - [ -0.185251090000000, -3.957398650000000, 0.178362860000000 ] - [ 0.131946740000000, 0.001128970000000, -4.031201730000000 ]- # 21 (S) - [ -1.948896910000000, 0.728785220000000, 0.595196720000000 ] - [ 0.185251090000000, -3.957398650000001, -0.178362860000000 ] - [ 0.131946740000000, -0.001128970000000, -4.031201730000000 ]- # 22 (S) - [ -1.948896910000000, 0.728785220000000, 0.595196720000000 ] - [ 0.185251090000000, -3.957398650000001, -0.178362860000000 ] - [ 0.131946740000000, -0.001128970000000, -4.031201730000000 ]- # 23 (S) - [ -3.503774540000001, 0.162381420000000, -0.137468320000000 ] - [ 0.399417260000000, -2.240322620000000, -0.035576060000000 ] - [ 0.422805430000000, 0.198390090000000, -1.779692430000000 ]- # 24 (S) - [ -1.948896910000000, -0.728785220000000, 0.595196720000000 ] - [ -0.185251090000000, -3.957398650000001, 0.178362860000000 ] - [ 0.131946740000000, 0.001128970000000, -4.031201730000000 ]dielectric_constant: - [ 12.378242860000000, 0.000000000000000, -0.893355760000000 ] - [ 0.000000000000000, 14.543548010000000, 0.000000000000000 ] - [ -0.893354780000000, 0.000000000000000, 14.422591440000000 ]displacements:- atom: 1 displacement: [ 0.0099998677400715, 0.0000000000000000, -0.0000514313239008 ] forces: - [ -0.0239864200000000, 0.0063675500000000, 0.0017701600000000 ] - [ -0.0002355000000000, 0.0015747500000000, -0.0015979300000000 ] - [ -0.0002433700000000, 0.0015219600000000, -0.0015354800000000 ] - 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