# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3caaefc9-7191-4bfc-89c6-940348000cb3/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 KLaGeSe4 / P2_1 (4) / materials id 21097](https://mdr.nims.go.jp/datasets/0617d230-8b89-49f9-b75a-1efb03ef7928) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.840284630000000, 0.000000000000000, -0.040006670000000 ] # a - [ 0.000000000000000, 7.012303500000000, 0.000000000000000 ] # b - [ -2.774438230000000, 0.000000000000000, 8.618717880000000 ] # c points: - symbol: K # 1 coordinates: [ 0.748425460000000, 0.503661850000000, 0.938353500000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.251574540000000, 0.003661850000000, 0.061646500000000 ] mass: 39.098300 - symbol: Ge # 3 coordinates: [ 0.215909310000000, 0.529839210000000, 0.318718690000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.784090690000000, 0.029839210000000, 0.681281310000000 ] mass: 72.640000 - symbol: Se # 5 coordinates: [ 0.579168060000000, 0.085269500000000, 0.421149860000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.420831940000000, 0.585269500000000, 0.578850140000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.009628920000000, 0.252903440000000, 0.282239750000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.990371080000000, 0.752903440000000, 0.717760250000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.036287480000000, 0.274010760000000, 0.732429620000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.963712520000000, 0.774010760000000, 0.267570380000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.413476710000000, 0.532950260000000, 0.150723760000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.586523290000000, 0.032950260000000, 0.849276240000000 ] mass: 78.960000 - symbol: La # 13 coordinates: [ 0.768544840000000, 0.497984970000000, 0.446323640000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.231455160000000, 0.997984970000000, 0.553676360000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.146468509249349, 0.000000000000000, 0.047149452762051 ] # a* - [ 0.000000000000000, 0.142606491575842, 0.000000000000000 ] # b* - [ 0.000679882715332, 0.000000000000000, 0.116245398276957 ] # c*unit_cell: lattice: - [ 6.840284630000000, 0.000000000000000, -0.040006670000000 ] # a - [ 0.000000000000000, 7.012303500000000, 0.000000000000000 ] # b - [ -2.774438230000000, 0.000000000000000, 8.618717880000000 ] # c points: - symbol: K # 1 coordinates: [ 0.748425460000000, 0.503661850000000, 0.938353500000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.251574540000000, 0.003661850000000, 0.061646500000000 ] mass: 39.098300 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.215909310000000, 0.529839210000000, 0.318718690000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.784090690000000, 0.029839210000000, 0.681281310000000 ] mass: 72.640000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.579168060000000, 0.085269500000000, 0.421149860000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.420831940000000, 0.585269500000000, 0.578850140000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.009628920000000, 0.252903440000000, 0.282239750000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.990371080000000, 0.752903440000000, 0.717760250000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.036287480000000, 0.274010760000000, 0.732429620000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.963712520000000, 0.774010760000000, 0.267570380000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.413476710000000, 0.532950260000000, 0.150723760000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.586523290000000, 0.032950260000000, 0.849276240000000 ] mass: 78.960000 reduced_to: 12 - symbol: La # 13 coordinates: [ 0.768544840000000, 0.497984970000000, 0.446323640000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.231455160000000, 0.997984970000000, 0.553676360000000 ] mass: 138.905470 reduced_to: 14supercell: lattice: - [ 13.680569260000000, 0.000000000000000, -0.080013340000000 ] # a - [ 0.000000000000000, 14.024607000000000, 0.000000000000000 ] # b - [ -5.548876460000000, 0.000000000000000, 17.237435760000000 ] # c points: - symbol: K # 1 coordinates: [ 0.374212730000000, 0.251830925000000, 0.469176750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.874212730000000, 0.251830925000000, 0.469176750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.374212730000000, 0.751830925000000, 0.469176750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.874212730000000, 0.751830925000000, 0.469176750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.374212730000000, 0.251830925000000, 0.969176750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.874212730000000, 0.251830925000000, 0.969176750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.374212730000000, 0.751830925000000, 0.969176750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.874212730000000, 0.751830925000000, 0.969176750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.125787270000000, 0.001830925000000, 0.030823250000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.625787270000000, 0.001830925000000, 0.030823250000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.125787270000000, 0.501830925000000, 0.030823250000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.625787270000000, 0.501830925000000, 0.030823250000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.125787270000000, 0.001830925000000, 0.530823250000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.625787270000000, 0.001830925000000, 0.530823250000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.125787270000000, 0.501830925000000, 0.530823250000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.625787270000000, 0.501830925000000, 0.530823250000000 ] mass: 39.098300 reduced_to: 9 - symbol: Ge # 17 coordinates: [ 0.107954655000000, 0.264919605000000, 0.159359345000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.607954655000000, 0.264919605000000, 0.159359345000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.107954655000000, 0.764919605000000, 0.159359345000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 20 coordinates: [ 0.607954655000000, 0.764919605000000, 0.159359345000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 21 coordinates: [ 0.107954655000000, 0.264919605000000, 0.659359345000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 22 coordinates: [ 0.607954655000000, 0.264919605000000, 0.659359345000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 23 coordinates: [ 0.107954655000000, 0.764919605000000, 0.659359345000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 24 coordinates: [ 0.607954655000000, 0.764919605000000, 0.659359345000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 25 coordinates: [ 0.392045345000000, 0.014919605000000, 0.340640655000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.892045345000000, 0.014919605000000, 0.340640655000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.392045345000000, 0.514919605000000, 0.340640655000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.892045345000000, 0.514919605000000, 0.340640655000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 29 coordinates: [ 0.392045345000000, 0.014919605000000, 0.840640655000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 30 coordinates: [ 0.892045345000000, 0.014919605000000, 0.840640655000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 31 coordinates: [ 0.392045345000000, 0.514919605000000, 0.840640655000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 32 coordinates: [ 0.892045345000000, 0.514919605000000, 0.840640655000000 ] mass: 72.640000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.289584030000000, 0.042634750000000, 0.210574930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.789584030000000, 0.042634750000000, 0.210574930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.289584030000000, 0.542634750000000, 0.210574930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.789584030000000, 0.542634750000000, 0.210574930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.289584030000000, 0.042634750000000, 0.710574930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.789584030000000, 0.042634750000000, 0.710574930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.289584030000000, 0.542634750000000, 0.710574930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.789584030000000, 0.542634750000000, 0.710574930000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.210415970000000, 0.292634750000000, 0.289425070000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.710415970000000, 0.292634750000000, 0.289425070000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.210415970000000, 0.792634750000000, 0.289425070000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.710415970000000, 0.792634750000000, 0.289425070000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.210415970000000, 0.292634750000000, 0.789425070000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.710415970000000, 0.292634750000000, 0.789425070000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.210415970000000, 0.792634750000000, 0.789425070000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.710415970000000, 0.792634750000000, 0.789425070000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.004814460000000, 0.126451720000000, 0.141119875000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.504814460000000, 0.126451720000000, 0.141119875000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.004814460000000, 0.626451720000000, 0.141119875000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.504814460000000, 0.626451720000000, 0.141119875000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.004814460000000, 0.126451720000000, 0.641119875000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.504814460000000, 0.126451720000000, 0.641119875000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.004814460000000, 0.626451720000000, 0.641119875000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.504814460000000, 0.626451720000000, 0.641119875000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.495185540000000, 0.376451720000000, 0.358880125000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.995185540000000, 0.376451720000000, 0.358880125000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.495185540000000, 0.876451720000000, 0.358880125000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.995185540000000, 0.876451720000000, 0.358880125000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.495185540000000, 0.376451720000000, 0.858880125000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.995185540000000, 0.376451720000000, 0.858880125000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.495185540000000, 0.876451720000000, 0.858880125000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.995185540000000, 0.876451720000000, 0.858880125000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.018143740000000, 0.137005380000000, 0.366214810000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.518143740000000, 0.137005380000000, 0.366214810000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.018143740000000, 0.637005380000000, 0.366214810000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.518143740000000, 0.637005380000000, 0.366214810000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.018143740000000, 0.137005380000000, 0.866214810000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.518143740000000, 0.137005380000000, 0.866214810000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.018143740000000, 0.637005380000000, 0.866214810000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.518143740000000, 0.637005380000000, 0.866214810000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.481856260000000, 0.387005380000000, 0.133785190000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.981856260000000, 0.387005380000000, 0.133785190000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.481856260000000, 0.887005380000000, 0.133785190000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.981856260000000, 0.887005380000000, 0.133785190000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.481856260000000, 0.387005380000000, 0.633785190000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.981856260000000, 0.387005380000000, 0.633785190000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.481856260000000, 0.887005380000000, 0.633785190000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.981856260000000, 0.887005380000000, 0.633785190000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.206738355000000, 0.266475130000000, 0.075361880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.706738355000000, 0.266475130000000, 0.075361880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.206738355000000, 0.766475130000000, 0.075361880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.706738355000000, 0.766475130000000, 0.075361880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.206738355000000, 0.266475130000000, 0.575361880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.706738355000000, 0.266475130000000, 0.575361880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.206738355000000, 0.766475130000000, 0.575361880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.706738355000000, 0.766475130000000, 0.575361880000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.293261645000000, 0.016475130000000, 0.424638120000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.793261645000000, 0.016475130000000, 0.424638120000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.293261645000000, 0.516475130000000, 0.424638120000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.793261645000000, 0.516475130000000, 0.424638120000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.293261645000000, 0.016475130000000, 0.924638120000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.793261645000000, 0.016475130000000, 0.924638120000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.293261645000000, 0.516475130000000, 0.924638120000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.793261645000000, 0.516475130000000, 0.924638120000000 ] mass: 78.960000 reduced_to: 89 - symbol: La # 97 coordinates: [ 0.384272420000000, 0.248992485000000, 0.223161820000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 98 coordinates: [ 0.884272420000000, 0.248992485000000, 0.223161820000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 99 coordinates: [ 0.384272420000000, 0.748992485000000, 0.223161820000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 100 coordinates: [ 0.884272420000000, 0.748992485000000, 0.223161820000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 101 coordinates: [ 0.384272420000000, 0.248992485000000, 0.723161820000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 102 coordinates: [ 0.884272420000000, 0.248992485000000, 0.723161820000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 103 coordinates: [ 0.384272420000000, 0.748992485000000, 0.723161820000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 104 coordinates: [ 0.884272420000000, 0.748992485000000, 0.723161820000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 105 coordinates: [ 0.115727580000000, 0.498992485000000, 0.276838180000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 106 coordinates: [ 0.615727580000000, 0.498992485000000, 0.276838180000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 107 coordinates: [ 0.115727580000000, 0.998992485000000, 0.276838180000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 108 coordinates: [ 0.615727580000000, 0.998992485000000, 0.276838180000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 109 coordinates: [ 0.115727580000000, 0.498992485000000, 0.776838180000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 110 coordinates: [ 0.615727580000000, 0.498992485000000, 0.776838180000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 111 coordinates: [ 0.115727580000000, 0.998992485000000, 0.776838180000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 112 coordinates: [ 0.615727580000000, 0.998992485000000, 0.776838180000000 ] mass: 138.905470 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.225069100000000, -0.019000080000000, -0.001672750000000 ] - [ 0.025262790000000, 1.297324400000000, 0.004903050000000 ] - [ -0.106896910000000, 0.043887100000000, 1.891712050000000 ]- # 2 (K) - [ 1.225069100000000, 0.019000080000000, -0.001672750000000 ] - [ -0.025262790000000, 1.297324400000000, -0.004903050000000 ] - [ -0.106896910000000, -0.043887100000000, 1.891712050000000 ]- # 3 (Ge) - [ 2.692510500000000, -0.034476040000000, -0.113893640000000 ] - [ -0.139066380000000, 2.400584520000000, 0.356473420000000 ] - [ -0.380816530000000, 0.005008760000000, 1.401933990000000 ]- # 4 (Ge) - [ 2.692510500000000, 0.034476040000000, -0.113893640000000 ] - [ 0.139066380000000, 2.400584520000000, -0.356473420000000 ] - [ -0.380816530000000, -0.005008760000000, 1.401933990000000 ]- # 5 (Se) - [ -2.303776330000000, -0.445972420000000, -0.102152460000000 ] - [ -0.389702140000000, -1.753331300000000, 0.336359090000000 ] - [ -0.121826740000000, 0.127559950000000, -1.350275880000000 ]- # 6 (Se) - [ -2.303776330000000, 0.445972420000000, -0.102152460000000 ] - [ 0.389702140000000, -1.753331300000000, -0.336359090000000 ] - [ -0.121826740000000, -0.127559950000000, -1.350275880000000 ]- # 7 (Se) - [ -1.966524310000000, 0.078361900000000, 0.195958090000000 ] - [ -0.244943840000000, -2.341862730000000, 0.293095830000000 ] - [ 0.059949620000000, 0.164460980000000, -1.103532760000000 ]- # 8 (Se) - [ -1.966524310000000, -0.078361900000000, 0.195958090000000 ] - [ 0.244943840000000, -2.341862730000000, -0.293095830000000 ] - [ 0.059949620000000, -0.164460980000000, -1.103532760000000 ]- # 9 (Se) - [ -1.858798240000000, 0.112738990000000, 0.034911170000000 ] - [ -0.357727420000000, -2.444859010000000, 0.087128190000000 ] - [ 0.054288710000000, 0.039619220000000, -1.103099030000000 ]- # 10 (Se) - [ -1.858798240000000, -0.112738990000000, 0.034911170000000 ] - [ 0.357727420000000, -2.444859010000000, -0.087128190000000 ] - [ 0.054288710000000, -0.039619220000000, -1.103099030000000 ]- # 11 (Se) - [ -2.452043940000000, 0.141705730000000, 0.191765200000000 ] - [ 0.122175680000000, -1.018970590000000, 0.068729810000000 ] - [ 0.375707660000000, 0.150967670000000, -1.786136190000000 ]- # 12 (Se) - [ -2.452043940000000, -0.141705730000000, 0.191765200000000 ] - [ -0.122175680000000, -1.018970590000000, -0.068729810000000 ] - [ 0.375707660000000, -0.150967670000000, -1.786136190000000 ]- # 13 (La) - [ 4.663563200000000, -0.082684440000000, -0.204915600000000 ] - [ 0.052181320000000, 3.861114710000000, 0.118723320000000 ] - [ 0.119594180000000, -0.197275300000000, 2.049397830000000 ]- # 14 (La) - [ 4.663563200000000, 0.082684440000000, -0.204915600000000 ] - [ -0.052181320000000, 3.861114710000000, -0.118723320000000 ] - [ 0.119594180000000, 0.197275300000000, 2.049397830000000 ]dielectric_constant: - [ 6.755179900000000, 0.000000000000000, -0.092127010000000 ] - 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