# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/945e531b-205a-4d28-bed6-58a2c52b6ced/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 LiSb(TeO4)3 / P2 (3) / materials id 849732](https://mdr.nims.go.jp/datasets/2d276de5-2460-4c1e-8190-23920c42791c) ## 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" number: 3 Hall_symbol: "P 2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.825896450000000, 0.000000000000000, -0.017048890000000 ] # a - [ 0.000000000000000, 8.476716789999999, 0.000000000000000 ] # b - [ -0.068809070000000, 0.000000000000000, 5.182435920000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.280665500000000, 0.000000000000000 ] mass: 6.941000 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.897834100000000, 0.000000000000000 ] mass: 121.760000 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.589795700000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.075636760000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.500000000000000, 0.397568830000000, 0.500000000000000 ] mass: 127.600000 - symbol: O # 6 coordinates: [ 0.748430790000000, 0.738698310000000, 0.145647890000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.714982040000000, 0.417445830000000, 0.183355040000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.794542750000000, 0.080252530000000, 0.180536890000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.285108090000000, 0.560201350000000, 0.311671060000000 ] mass: 15.999400 - 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[ 0.000681717653532, 0.000000000000000, 0.192968504347226 ] # c*unit_cell: lattice: - [ 4.825896450000000, 0.000000000000000, -0.017048890000000 ] # a - [ 0.000000000000000, 8.476716789999999, 0.000000000000000 ] # b - [ -0.068809070000000, 0.000000000000000, 5.182435920000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.280665500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.897834100000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.589795700000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.075636760000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.500000000000000, 0.397568830000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.748430790000000, 0.738698310000000, 0.145647890000000 ] mass: 15.999400 reduced_to: 6 - 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symbol: Li # 6 coordinates: [ 0.500000000000000, 0.140332750000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.640332750000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.640332750000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Sb # 9 coordinates: [ 0.000000000000000, 0.448917050000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.500000000000000, 0.448917050000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.948917050000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.500000000000000, 0.948917050000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.000000000000000, 0.448917050000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.448917050000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 15 coordinates: [ 0.000000000000000, 0.948917050000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 16 coordinates: [ 0.500000000000000, 0.948917050000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Te # 17 coordinates: [ 0.250000000000000, 0.294897850000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.750000000000000, 0.294897850000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.250000000000000, 0.794897850000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.750000000000000, 0.794897850000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.250000000000000, 0.294897850000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 22 coordinates: [ 0.750000000000000, 0.294897850000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 23 coordinates: [ 0.250000000000000, 0.794897850000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 17 - 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symbol: Te # 33 coordinates: [ 0.250000000000000, 0.198784415000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.750000000000000, 0.198784415000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.250000000000000, 0.698784415000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.750000000000000, 0.698784415000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.250000000000000, 0.198784415000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.750000000000000, 0.198784415000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.250000000000000, 0.698784415000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.750000000000000, 0.698784415000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.374215395000000, 0.369349155000000, 0.072823945000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.874215395000000, 0.369349155000000, 0.072823945000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.374215395000000, 0.869349155000000, 0.072823945000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.874215395000000, 0.869349155000000, 0.072823945000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.374215395000000, 0.369349155000000, 0.572823945000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.874215395000000, 0.369349155000000, 0.572823945000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.374215395000000, 0.869349155000000, 0.572823945000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.874215395000000, 0.869349155000000, 0.572823945000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.357491020000000, 0.208722915000000, 0.091677520000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.857491020000000, 0.208722915000000, 0.091677520000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 96 coordinates: [ 0.879568150000000, 0.622658815000000, 0.821953510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.390077595000000, 0.459622195000000, 0.337750540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.890077595000000, 0.459622195000000, 0.337750540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.390077595000000, 0.959622195000000, 0.337750540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.890077595000000, 0.959622195000000, 0.337750540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.390077595000000, 0.459622195000000, 0.837750540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.890077595000000, 0.459622195000000, 0.837750540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.390077595000000, 0.959622195000000, 0.837750540000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.890077595000000, 0.959622195000000, 0.837750540000000 ] mass: 15.999400 reduced_to: 97 - 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symbol: O # 114 coordinates: [ 0.602728625000000, 0.040126265000000, 0.409731555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.102728625000000, 0.540126265000000, 0.409731555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.602728625000000, 0.540126265000000, 0.409731555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.102728625000000, 0.040126265000000, 0.909731555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.602728625000000, 0.040126265000000, 0.909731555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.102728625000000, 0.540126265000000, 0.909731555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.602728625000000, 0.540126265000000, 0.909731555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.142508980000000, 0.208722915000000, 0.408322480000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.642508980000000, 0.208722915000000, 0.408322480000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.142508980000000, 0.708722915000000, 0.408322480000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.642508980000000, 0.708722915000000, 0.408322480000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.142508980000000, 0.208722915000000, 0.908322480000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.642508980000000, 0.208722915000000, 0.908322480000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.142508980000000, 0.708722915000000, 0.908322480000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.642508980000000, 0.708722915000000, 0.908322480000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.125784605000000, 0.369349155000000, 0.427176055000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.625784605000000, 0.369349155000000, 0.427176055000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.125784605000000, 0.869349155000000, 0.427176055000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.625784605000000, 0.869349155000000, 0.427176055000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.125784605000000, 0.369349155000000, 0.927176055000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.625784605000000, 0.369349155000000, 0.927176055000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.125784605000000, 0.869349155000000, 0.927176055000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.625784605000000, 0.869349155000000, 0.927176055000000 ] mass: 15.999400 reduced_to: 129born_effective_charge:- # 1 (Li) - [ 1.132212350000000, 0.000000000000000, 0.049600560000000 ] - [ 0.000000000000000, 1.087143580000000, 0.000000000000000 ] - [ -0.042295550000000, 0.000000000000000, 1.304685750000000 ]- # 2 (Sb) - [ 3.904668330000000, 0.000000000000000, -0.699374440000000 ] - [ 0.000000000000000, 5.578024230000000, 0.000000000000000 ] - [ 0.115438920000000, 0.000000000000000, 4.985163460000000 ]- # 3 (Te) - 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