# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6519444-26aa-40dd-ba5d-5aaca0e25d5b/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 LiSb3O8 / P2_1/c (14) / materials id 29892](https://mdr.nims.go.jp/datasets/fc87fbf9-f9b1-4ee0-aad6-12d0da33f2c6) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.640188440000000, 0.000000000000000, -0.009076340000000 ] # a - [ 0.000000000000000, 4.726773110000000, 0.000000000000000 ] # b - 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symbol: Sb # 126 coordinates: [ 0.618352075000000, 0.673835466666667, 0.751009570000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 127 coordinates: [ 0.381647925000000, 0.173835466666667, 0.748990430000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 128 coordinates: [ 0.881647925000000, 0.173835466666667, 0.748990430000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 129 coordinates: [ 0.381647925000000, 0.507168800000000, 0.748990430000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 130 coordinates: [ 0.881647925000000, 0.507168800000000, 0.748990430000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 131 coordinates: [ 0.381647925000000, 0.840502133333333, 0.748990430000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 132 coordinates: [ 0.881647925000000, 0.840502133333333, 0.748990430000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 133 coordinates: [ 0.381647925000000, 0.326164533333333, 0.248990430000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 134 coordinates: [ 0.881647925000000, 0.326164533333333, 0.248990430000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 135 coordinates: [ 0.381647925000000, 0.659497866666667, 0.248990430000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 136 coordinates: [ 0.881647925000000, 0.659497866666667, 0.248990430000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 137 coordinates: [ 0.381647925000000, 0.992831200000000, 0.248990430000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 138 coordinates: [ 0.881647925000000, 0.992831200000000, 0.248990430000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 139 coordinates: [ 0.118352075000000, 0.159497866666667, 0.251009570000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 140 coordinates: [ 0.618352075000000, 0.159497866666667, 0.251009570000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 141 coordinates: [ 0.118352075000000, 0.492831200000000, 0.251009570000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 142 coordinates: [ 0.618352075000000, 0.492831200000000, 0.251009570000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 143 coordinates: [ 0.118352075000000, 0.826164533333333, 0.251009570000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 144 coordinates: [ 0.618352075000000, 0.826164533333333, 0.251009570000000 ] mass: 121.760000 reduced_to: 139born_effective_charge:- # 1 (Li) - [ 1.228189710000000, 0.108747740000000, -0.044227450000000 ] - [ 0.148348000000000, 1.215771390000000, 0.179186520000000 ] - [ -0.059311830000000, 0.097951600000000, 1.283305060000000 ]- # 2 (Li) - [ 1.228189710000000, -0.108747740000000, -0.044227450000000 ] - [ -0.148348000000000, 1.215771390000000, -0.179186520000000 ] - [ -0.059311830000000, -0.097951600000000, 1.283305060000000 ]- # 3 (O) - [ -1.750236340000000, 0.141905350000000, 0.529531370000000 ] - [ 0.107610920000000, -1.464489990000000, 0.114816530000000 ] - [ 0.402373770000000, 0.148979180000000, -2.146437130000000 ]- # 4 (O) - [ -1.750236340000001, -0.141905350000000, 0.529531370000000 ] - [ -0.107610920000000, -1.464489990000000, -0.114816530000000 ] - [ 0.402373770000000, -0.148979180000000, -2.146437130000000 ]- # 5 (O) - [ -1.750236340000001, 0.141905350000000, 0.529531370000000 ] - [ 0.107610920000000, -1.464489990000000, 0.114816530000000 ] - [ 0.402373770000000, 0.148979180000000, -2.146437130000000 ]- # 6 (O) - [ -1.750236340000001, -0.141905350000000, 0.529531370000000 ] - [ -0.107610920000000, -1.464489990000000, -0.114816530000000 ] - [ 0.402373770000000, -0.148979180000000, -2.146437130000000 ]- # 7 (O) - [ -2.074789800000000, -0.622153760000000, 0.145416010000000 ] - [ -0.626543970000000, -2.114202250000000, -0.643769440000000 ] - [ 0.201122040000000, -0.434098620000000, -2.265032790000000 ]- # 8 (O) - [ -2.074789800000000, 0.622153760000000, 0.145416010000000 ] - [ 0.626543970000000, -2.114202250000000, 0.643769440000000 ] - [ 0.201122040000000, 0.434098620000000, -2.265032790000000 ]- # 9 (O) - [ -2.074789800000000, -0.622153760000000, 0.145416010000000 ] - [ -0.626543970000000, -2.114202250000000, -0.643769440000000 ] - [ 0.201122040000000, -0.434098620000000, -2.265032790000000 ]- # 10 (O) - [ -2.074789800000000, 0.622153760000000, 0.145416010000000 ] - [ 0.626543970000000, -2.114202250000000, 0.643769440000000 ] - [ 0.201122040000000, 0.434098620000000, -2.265032790000000 ]- # 11 (O) - [ -1.652218630000000, 0.531381720000000, -0.408171880000000 ] - [ 0.558514960000000, -1.996087120000000, 0.608654800000000 ] - [ -0.250931600000000, 0.707353090000000, -2.186945540000000 ]- # 12 (O) - [ -1.652218630000000, -0.531381720000000, -0.408171880000000 ] - [ -0.558514960000000, -1.996087120000000, -0.608654800000000 ] - [ -0.250931600000000, -0.707353090000000, -2.186945540000000 ]- # 13 (O) - [ -1.652218630000000, 0.531381720000000, -0.408171880000000 ] - [ 0.558514960000000, -1.996087120000000, 0.608654800000000 ] - [ -0.250931600000000, 0.707353090000000, -2.186945540000000 ]- # 14 (O) - [ -1.652218630000000, -0.531381720000000, -0.408171880000000 ] - [ -0.558514960000000, -1.996087120000000, -0.608654800000000 ] - [ -0.250931600000000, -0.707353090000000, -2.186945540000000 ]- # 15 (O) - [ -2.434318610000000, -0.880504890000000, -0.016066730000000 ] - [ -0.846781890000000, -2.104399280000000, -0.081552610000000 ] - [ -0.088937270000000, -0.201376600000000, -1.481137730000000 ]- # 16 (O) - [ -2.434318610000000, 0.880504890000000, -0.016066730000000 ] - [ 0.846781890000000, -2.104399280000000, 0.081552610000000 ] - [ -0.088937270000000, 0.201376600000000, -1.481137730000000 ]- # 17 (O) - [ -2.434318610000000, -0.880504890000000, -0.016066730000000 ] - [ -0.846781890000000, -2.104399280000000, -0.081552610000000 ] - [ -0.088937270000000, -0.201376600000000, -1.481137730000000 ]- # 18 (O) - [ -2.434318610000000, 0.880504890000000, -0.016066730000000 ] - [ 0.846781890000000, -2.104399280000000, 0.081552610000000 ] - [ -0.088937270000000, 0.201376600000000, -1.481137730000000 ]- # 19 (Sb) - [ 4.020566560000000, 0.342176660000000, -0.202282160000000 ] - [ 1.300309520000000, 4.422342880000000, -0.676368020000000 ] - [ -0.219637960000000, 0.819420760000000, 5.984446190000000 ]- # 20 (Sb) - [ 4.020566560000000, -0.342176660000000, -0.202282160000000 ] - [ -1.300309520000001, 4.422342880000000, 0.676368020000000 ] - [ -0.219637960000000, -0.819420760000000, 5.984446190000000 ]- # 21 (Sb) - [ 5.287185260000000, -0.475887550000000, -0.127453960000000 ] - [ -0.123290290000000, 4.860121490000000, -0.631305620000000 ] - [ -0.124152050000000, 0.046027290000000, 4.445677580000000 ]- # 22 (Sb) - [ 5.287185260000000, 0.475887550000000, -0.127453960000000 ] - [ 0.123290290000000, 4.860121490000000, 0.631305620000000 ] - [ -0.124152050000000, -0.046027290000000, 4.445677580000000 ]- # 23 (Sb) - [ 5.287185260000000, -0.475887550000000, -0.127453960000000 ] - [ -0.123290290000000, 4.860121490000000, -0.631305620000000 ] - [ -0.124152050000000, 0.046027290000000, 4.445677580000000 ]- # 24 (Sb) - 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