# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1b7f048-bddf-453b-81c4-0b64d6705e72/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 CsSbSe2 / P2_1/c (14) / materials id 2969](https://mdr.nims.go.jp/datasets/2cb1851f-4984-4ccd-be74-02b578b3e5db) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.562785400000000, 0.000000000000000, -0.042236610000000 ] # a - [ 0.000000000000000, 10.085351420000000, 0.000000000000000 ] # b - [ -1.578066920000000, 0.000000000000000, 7.281764100000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.666543800000000, 0.926385240000000, 0.207198180000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.333456200000000, 0.426385240000000, 0.292801820000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.333456200000000, 0.073614760000000, 0.792801820000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.666543800000000, 0.573614760000000, 0.707198180000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.175364830000000, 0.749726320000000, 0.044673930000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.824635170000000, 0.249726320000000, 0.455326070000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.824635170000000, 0.250273680000000, 0.955326070000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.175364830000000, 0.750273680000000, 0.544673930000000 ] mass: 78.960000 - symbol: Sb # 9 coordinates: [ 0.416685280000000, 0.829290480000000, 0.870419970000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.583314720000000, 0.170709520000000, 0.129580030000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.583314720000000, 0.329290480000000, 0.629580030000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.416685280000000, 0.670709520000000, 0.370419970000000 ] mass: 121.760000 - symbol: Cs # 13 coordinates: [ 0.158521850000000, 0.058904520000000, 0.284801810000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.841478150000000, 0.558904520000000, 0.215198190000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.841478150000000, 0.941095480000000, 0.715198190000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.158521850000000, 0.441095480000000, 0.784801810000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.132386643568140, 0.000000000000000, 0.028690160790118 ] # a* - [ 0.000000000000000, 0.099153709013741, 0.000000000000000 ] # b* - [ 0.000767885770097, 0.000000000000000, 0.137495771818827 ] # c*unit_cell: lattice: - [ 7.562785400000000, 0.000000000000000, -0.042236610000000 ] # a - [ 0.000000000000000, 10.085351420000000, 0.000000000000000 ] # b - [ -1.578066920000000, 0.000000000000000, 7.281764100000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.666543800000000, 0.926385240000000, 0.207198180000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333456200000000, 0.426385240000000, 0.292801820000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333456200000000, 0.073614760000000, 0.792801820000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.666543800000000, 0.573614760000000, 0.707198180000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.175364830000000, 0.749726320000000, 0.044673930000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.824635170000000, 0.249726320000000, 0.455326070000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.824635170000000, 0.250273680000000, 0.955326070000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.175364830000000, 0.750273680000000, 0.544673930000000 ] mass: 78.960000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.416685280000000, 0.829290480000000, 0.870419970000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.583314720000000, 0.170709520000000, 0.129580030000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.583314720000000, 0.329290480000000, 0.629580030000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.416685280000000, 0.670709520000000, 0.370419970000000 ] mass: 121.760000 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.158521850000000, 0.058904520000000, 0.284801810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.841478150000000, 0.558904520000000, 0.215198190000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.841478150000000, 0.941095480000000, 0.715198190000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.158521850000000, 0.441095480000000, 0.784801810000000 ] mass: 132.905452 reduced_to: 16supercell: lattice: - [ 15.125570800000000, 0.000000000000000, -0.084473220000000 ] # a - [ 0.000000000000000, 20.170702840000001, 0.000000000000000 ] # b - [ -3.156133840000000, 0.000000000000000, 14.563528200000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.333271900000000, 0.463192620000000, 0.103599090000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.833271900000000, 0.463192620000000, 0.103599090000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.333271900000000, 0.963192620000000, 0.103599090000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.833271900000000, 0.963192620000000, 0.103599090000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.333271900000000, 0.463192620000000, 0.603599090000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.833271900000000, 0.463192620000000, 0.603599090000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.333271900000000, 0.963192620000000, 0.603599090000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.833271900000000, 0.963192620000000, 0.603599090000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.166728100000000, 0.213192620000000, 0.146400910000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.666728100000000, 0.213192620000000, 0.146400910000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.166728100000000, 0.713192620000000, 0.146400910000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.666728100000000, 0.713192620000000, 0.146400910000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.166728100000000, 0.213192620000000, 0.646400910000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.666728100000000, 0.213192620000000, 0.646400910000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 15 coordinates: [ 0.166728100000000, 0.713192620000000, 0.646400910000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.666728100000000, 0.713192620000000, 0.646400910000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 17 coordinates: [ 0.166728100000000, 0.036807380000000, 0.396400910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.666728100000000, 0.036807380000000, 0.396400910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.166728100000000, 0.536807380000000, 0.396400910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.666728100000000, 0.536807380000000, 0.396400910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.166728100000000, 0.036807380000000, 0.896400910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 22 coordinates: [ 0.666728100000000, 0.036807380000000, 0.896400910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 23 coordinates: [ 0.166728100000000, 0.536807380000000, 0.896400910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.666728100000000, 0.536807380000000, 0.896400910000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.333271900000000, 0.286807380000000, 0.353599090000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.833271900000000, 0.286807380000000, 0.353599090000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.333271900000000, 0.786807380000000, 0.353599090000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.833271900000000, 0.786807380000000, 0.353599090000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.333271900000000, 0.286807380000000, 0.853599090000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.833271900000000, 0.286807380000000, 0.853599090000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.333271900000000, 0.786807380000000, 0.853599090000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.833271900000000, 0.786807380000000, 0.853599090000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.087682415000000, 0.374863160000000, 0.022336965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.587682415000000, 0.374863160000000, 0.022336965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.087682415000000, 0.874863160000000, 0.022336965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.587682415000000, 0.874863160000000, 0.022336965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.087682415000000, 0.374863160000000, 0.522336965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.587682415000000, 0.374863160000000, 0.522336965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.087682415000000, 0.874863160000000, 0.522336965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.587682415000000, 0.874863160000000, 0.522336965000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.412317585000000, 0.124863160000000, 0.227663035000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.912317585000000, 0.124863160000000, 0.227663035000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.412317585000000, 0.624863160000000, 0.227663035000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.912317585000000, 0.624863160000000, 0.227663035000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.412317585000000, 0.124863160000000, 0.727663035000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.912317585000000, 0.124863160000000, 0.727663035000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.412317585000000, 0.624863160000000, 0.727663035000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.912317585000000, 0.624863160000000, 0.727663035000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.412317585000000, 0.125136840000000, 0.477663035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.912317585000000, 0.125136840000000, 0.477663035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.412317585000000, 0.625136840000000, 0.477663035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.912317585000000, 0.625136840000000, 0.477663035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.412317585000000, 0.125136840000000, 0.977663035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.912317585000000, 0.125136840000000, 0.977663035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.412317585000000, 0.625136840000000, 0.977663035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.912317585000000, 0.625136840000000, 0.977663035000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.087682415000000, 0.375136840000000, 0.272336965000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.587682415000000, 0.375136840000000, 0.272336965000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.087682415000000, 0.875136840000000, 0.272336965000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.587682415000000, 0.875136840000000, 0.272336965000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.087682415000000, 0.375136840000000, 0.772336965000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.587682415000000, 0.375136840000000, 0.772336965000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.087682415000000, 0.875136840000000, 0.772336965000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.587682415000000, 0.875136840000000, 0.772336965000000 ] mass: 78.960000 reduced_to: 57 - symbol: Sb # 65 coordinates: [ 0.208342640000000, 0.414645240000000, 0.435209985000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.708342640000000, 0.414645240000000, 0.435209985000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.208342640000000, 0.914645240000000, 0.435209985000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.708342640000000, 0.914645240000000, 0.435209985000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.208342640000000, 0.414645240000000, 0.935209985000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 70 coordinates: [ 0.708342640000000, 0.414645240000000, 0.935209985000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 71 coordinates: [ 0.208342640000000, 0.914645240000000, 0.935209985000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 72 coordinates: [ 0.708342640000000, 0.914645240000000, 0.935209985000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 73 coordinates: [ 0.291657360000000, 0.085354760000000, 0.064790015000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.791657360000000, 0.085354760000000, 0.064790015000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.291657360000000, 0.585354760000000, 0.064790015000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.791657360000000, 0.585354760000000, 0.064790015000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.291657360000000, 0.085354760000000, 0.564790015000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.791657360000000, 0.085354760000000, 0.564790015000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.291657360000000, 0.585354760000000, 0.564790015000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.791657360000000, 0.585354760000000, 0.564790015000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.291657360000000, 0.164645240000000, 0.314790015000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 82 coordinates: [ 0.791657360000000, 0.164645240000000, 0.314790015000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 83 coordinates: [ 0.291657360000000, 0.664645240000000, 0.314790015000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 84 coordinates: [ 0.791657360000000, 0.664645240000000, 0.314790015000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 85 coordinates: [ 0.291657360000000, 0.164645240000000, 0.814790015000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 86 coordinates: [ 0.791657360000000, 0.164645240000000, 0.814790015000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 87 coordinates: [ 0.291657360000000, 0.664645240000000, 0.814790015000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 88 coordinates: [ 0.791657360000000, 0.664645240000000, 0.814790015000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 89 coordinates: [ 0.208342640000000, 0.335354760000000, 0.185209985000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 90 coordinates: [ 0.708342640000000, 0.335354760000000, 0.185209985000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 91 coordinates: [ 0.208342640000000, 0.835354760000000, 0.185209985000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 92 coordinates: [ 0.708342640000000, 0.835354760000000, 0.185209985000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 93 coordinates: [ 0.208342640000000, 0.335354760000000, 0.685209985000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 94 coordinates: [ 0.708342640000000, 0.335354760000000, 0.685209985000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 95 coordinates: [ 0.208342640000000, 0.835354760000000, 0.685209985000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 96 coordinates: [ 0.708342640000000, 0.835354760000000, 0.685209985000000 ] mass: 121.760000 reduced_to: 89 - symbol: Cs # 97 coordinates: [ 0.079260925000000, 0.029452260000000, 0.142400905000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.579260925000000, 0.029452260000000, 0.142400905000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.079260925000000, 0.529452260000000, 0.142400905000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.579260925000000, 0.529452260000000, 0.142400905000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.079260925000000, 0.029452260000000, 0.642400905000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.579260925000000, 0.029452260000000, 0.642400905000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.079260925000000, 0.529452260000000, 0.642400905000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.579260925000000, 0.529452260000000, 0.642400905000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.420739075000000, 0.279452260000000, 0.107599095000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.920739075000000, 0.279452260000000, 0.107599095000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.420739075000000, 0.779452260000000, 0.107599095000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.920739075000000, 0.779452260000000, 0.107599095000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.420739075000000, 0.279452260000000, 0.607599095000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 110 coordinates: [ 0.920739075000000, 0.279452260000000, 0.607599095000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 111 coordinates: [ 0.420739075000000, 0.779452260000000, 0.607599095000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 112 coordinates: [ 0.920739075000000, 0.779452260000000, 0.607599095000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 113 coordinates: [ 0.420739075000000, 0.470547740000000, 0.357599095000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 114 coordinates: [ 0.920739075000000, 0.470547740000000, 0.357599095000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 115 coordinates: [ 0.420739075000000, 0.970547740000000, 0.357599095000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 116 coordinates: [ 0.920739075000000, 0.970547740000000, 0.357599095000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 117 coordinates: [ 0.420739075000000, 0.470547740000000, 0.857599095000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 118 coordinates: [ 0.920739075000000, 0.470547740000000, 0.857599095000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 119 coordinates: [ 0.420739075000000, 0.970547740000000, 0.857599095000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 120 coordinates: [ 0.920739075000000, 0.970547740000000, 0.857599095000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 121 coordinates: [ 0.079260925000000, 0.220547740000000, 0.392400905000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.579260925000000, 0.220547740000000, 0.392400905000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.079260925000000, 0.720547740000000, 0.392400905000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.579260925000000, 0.720547740000000, 0.392400905000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.079260925000000, 0.220547740000000, 0.892400905000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.579260925000000, 0.220547740000000, 0.892400905000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.079260925000000, 0.720547740000000, 0.892400905000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 128 coordinates: [ 0.579260925000000, 0.720547740000000, 0.892400905000000 ] mass: 132.905452 reduced_to: 121born_effective_charge:- # 1 (Se) - [ -0.979491460000000, -0.134425190000000, -0.410061540000000 ] - [ -0.030285410000000, -3.524819480000000, -0.428848750000000 ] - [ -0.642133450000000, -0.330262830000000, -2.171680770000000 ]- # 2 (Se) - [ -0.979491460000000, 0.134425190000000, -0.410061540000000 ] - [ 0.030285410000000, -3.524819480000000, 0.428848750000000 ] - [ -0.642133450000000, 0.330262830000000, -2.171680770000000 ]- # 3 (Se) - [ -0.979491460000000, -0.134425190000000, -0.410061540000000 ] - [ -0.030285410000000, -3.524819480000000, -0.428848750000000 ] - [ -0.642133450000000, -0.330262830000000, -2.171680770000000 ]- # 4 (Se) - [ -0.979491460000000, 0.134425190000000, -0.410061540000000 ] - [ 0.030285410000000, -3.524819480000000, 0.428848750000000 ] - [ -0.642133450000000, 0.330262830000000, -2.171680770000000 ]- # 5 (Se) - [ -1.577685380000000, -0.209916730000000, 0.151732200000000 ] - [ -0.238199370000000, -1.745729030000000, 1.397052210000000 ] - [ 0.299594350000000, 1.459715290000000, -3.518279790000000 ]- # 6 (Se) - [ -1.577685380000000, 0.209916730000000, 0.151732200000000 ] - [ 0.238199370000000, -1.745729030000000, -1.397052210000000 ] - [ 0.299594350000000, -1.459715290000000, -3.518279790000000 ]- # 7 (Se) - [ -1.577685380000000, -0.209916730000000, 0.151732200000000 ] - [ -0.238199370000000, -1.745729030000000, 1.397052210000000 ] - [ 0.299594350000000, 1.459715290000000, -3.518279790000000 ]- # 8 (Se) - [ -1.577685380000000, 0.209916730000000, 0.151732200000000 ] - [ 0.238199370000000, -1.745729030000000, -1.397052210000000 ] - [ 0.299594350000000, -1.459715290000000, -3.518279790000000 ]- # 9 (Sb) - [ 1.016579720000000, 0.579559490000000, 0.229472810000000 ] - [ 1.479441640000000, 3.815474090000000, 1.467014940000000 ] - [ 0.287796700000000, 1.219400350000000, 4.299358830000000 ]- # 10 (Sb) - [ 1.016579720000000, 0.579559490000000, 0.229472810000000 ] - [ 1.479441640000000, 3.815474090000000, 1.467014940000000 ] - [ 0.287796700000000, 1.219400350000000, 4.299358830000000 ]- # 11 (Sb) - [ 1.016579720000000, -0.579559490000000, 0.229472810000000 ] - [ -1.479441640000000, 3.815474090000000, -1.467014940000000 ] - [ 0.287796700000000, -1.219400350000000, 4.299358830000000 ]- # 12 (Sb) - [ 1.016579720000000, -0.579559490000000, 0.229472810000000 ] - [ -1.479441640000000, 3.815474090000000, -1.467014940000000 ] - [ 0.287796700000000, -1.219400350000000, 4.299358830000000 ]- # 13 (Cs) - [ 1.540597120000000, -0.366484690000000, 0.028856530000000 ] - [ -0.073843340000000, 1.455074410000000, -0.021950870000000 ] - [ 0.054742400000000, -0.085477490000000, 1.390601740000000 ]- # 14 (Cs) - [ 1.540597120000000, 0.366484690000000, 0.028856530000000 ] - [ 0.073843340000000, 1.455074410000000, 0.021950870000000 ] - [ 0.054742400000000, 0.085477490000000, 1.390601740000000 ]- # 15 (Cs) - [ 1.540597120000000, -0.366484690000000, 0.028856530000000 ] - [ -0.073843340000000, 1.455074410000000, -0.021950870000000 ] - [ 0.054742400000000, -0.085477490000000, 1.390601740000000 ]- # 16 (Cs) - [ 1.540597120000000, 0.366484690000000, 0.028856530000000 ] - [ 0.073843340000000, 1.455074410000000, 0.021950870000000 ] - [ 0.054742400000000, 0.085477490000000, 1.390601740000000 ]dielectric_constant: - [ 5.247804090000000, 0.000000000000000, -0.037421220000000 ] - [ 0.000000000000000, 8.289521949999999, 0.000000000000000 ] - 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