# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44c6d40a-3254-438f-a264-efa23429b77d/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 CaTeO3 / P2_1 (4) / materials id 17008](https://mdr.nims.go.jp/datasets/87b9f601-0c16-4c23-8aa7-d30b20c75578) ## 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, 1 ]primitive_cell: lattice: - [ 8.375404160000000, 0.000000000000000, -0.037003550000000 ] # a - [ 0.000000000000000, 5.656628600000000, 0.000000000000000 ] # b - 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symbol: Te # 115 coordinates: [ 0.335774985000000, 0.874522010000000, 0.252536340000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 116 coordinates: [ 0.835774985000000, 0.874522010000000, 0.252536340000000 ] mass: 127.600000 reduced_to: 113 - symbol: Te # 117 coordinates: [ 0.164225015000000, 0.124522010000000, 0.747463660000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 118 coordinates: [ 0.664225015000000, 0.124522010000000, 0.747463660000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 119 coordinates: [ 0.164225015000000, 0.624522010000000, 0.747463660000000 ] mass: 127.600000 reduced_to: 117 - symbol: Te # 120 coordinates: [ 0.664225015000000, 0.624522010000000, 0.747463660000000 ] mass: 127.600000 reduced_to: 117born_effective_charge:- # 1 (O) - [ -2.415126550000000, -0.392645710000000, 0.410320880000000 ] - [ -0.647024920000000, -1.643648650000000, -0.031650060000000 ] - [ 0.665116650000000, 0.002739090000000, -1.518088630000000 ]- # 2 (O) - [ -2.415126550000000, 0.392645710000000, 0.410320880000000 ] - [ 0.647024920000000, -1.643648650000000, 0.031650060000000 ] - [ 0.665116650000000, -0.002739090000000, -1.518088630000000 ]- # 3 (O) - [ -1.329225910000000, 0.046128210000000, 0.123408740000000 ] - [ 0.325305960000000, -2.160934970000000, 0.585068010000000 ] - [ -0.232378220000000, 0.199207360000000, -2.043262350000000 ]- # 4 (O) - [ -1.329225910000000, -0.046128210000000, 0.123408740000000 ] - [ -0.325305960000000, -2.160934970000000, -0.585068010000000 ] - [ -0.232378220000000, -0.199207360000000, -2.043262350000000 ]- # 5 (O) - [ -1.727601770000000, -0.337372910000000, -0.828620610000000 ] - [ -0.076495250000000, -1.430625050000000, -0.431526240000000 ] - [ -0.242709760000000, -0.344013640000000, -2.333883100000000 ]- # 6 (O) - [ -1.574842590000000, 0.519840930000000, 0.245676850000000 ] - [ 0.831132870000000, -2.536155760000000, -0.508832560000000 ] - [ 0.209238260000000, -0.246605580000000, -1.538072740000000 ]- # 7 (O) - [ -1.149562280000000, 0.209239320000000, 0.445658350000000 ] - [ 0.210347550000000, -1.434937050000000, -0.542396990000000 ] - [ -0.078996970000000, -0.547888980000000, -2.986956530000000 ]- # 8 (O) - [ -1.149562280000000, -0.209239320000000, 0.445658350000000 ] - [ -0.210347550000000, -1.434937050000000, 0.542396990000000 ] - [ -0.078996970000000, 0.547888980000000, -2.986956530000000 ]- # 9 (O) - [ -1.711737050000000, -0.400287320000000, -0.006947130000000 ] - [ -0.919286550000000, -2.035028150000000, 0.283249520000000 ] - [ 0.502244610000000, 0.515302480000000, -1.628629570000000 ]- # 10 (O) - [ -1.711737050000000, 0.400287320000000, -0.006947130000000 ] - [ 0.919286550000000, -2.035028150000000, -0.283249520000000 ] - [ 0.502244610000000, -0.515302480000000, -1.628629570000000 ]- # 11 (O) - [ -1.709857060000000, 0.455097620000000, 0.041298490000000 ] - [ 1.110996840000000, -2.194161360000000, -0.180639230000000 ] - [ 0.397447740000000, -0.297626470000000, -1.460037480000000 ]- # 12 (O) - [ -1.852012540000000, 0.443649540000000, 0.142660460000000 ] - 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[ 0.131170090000000, 2.564231710000000, -0.206144390000000 ] - [ -0.204646850000000, -0.050009000000000, 2.500835150000000 ]- # 23 (Ca) - [ 2.738206700000000, 0.154611020000000, 0.084619430000000 ] - [ -0.131170090000000, 2.564231710000000, 0.206144390000000 ] - [ -0.204646850000000, 0.050009000000000, 2.500835150000000 ]- # 24 (Ca) - [ 2.359458530000000, -0.083072960000000, -0.040434690000000 ] - [ 0.025745330000000, 2.402542710000000, -0.006551900000000 ] - [ 0.510991040000000, 0.229429130000000, 2.606266860000000 ]- # 25 (Te) - [ 2.632901820000000, 0.160672020000000, -0.843808840000000 ] - [ 0.292203910000000, 3.728662650000000, 0.537915060000000 ] - [ -0.515431090000000, 0.957624220000000, 3.165188010000000 ]- # 26 (Te) - [ 2.632901820000000, -0.160672020000000, -0.843808840000000 ] - [ -0.292203910000000, 3.728662650000000, -0.537915060000000 ] - [ -0.515431090000000, -0.957624220000000, 3.165188010000000 ]- # 27 (Te) - [ 2.265943790000000, -0.008495690000000, -0.585538300000000 ] - 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