# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c39ce586-a286-4fd6-9b95-06b9673a19d7/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 PrSbO4 / P2_1/c (14) / materials id 13194](https://mdr.nims.go.jp/datasets/ee6516fb-f31a-4861-9c99-9eba19d8330c) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.678767280000000, 0.000000000000000, 0.011949890000000 ] # a - [ 0.000000000000000, 5.539941470000000, 0.000000000000000 ] # b - 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symbol: Pr # 92 coordinates: [ 0.850156420000000, 0.636473310000000, 0.550033705000000 ] mass: 140.907650 reduced_to: 89 - symbol: Pr # 93 coordinates: [ 0.149843580000000, 0.386473310000000, 0.199966295000000 ] mass: 140.907650 reduced_to: 93 - symbol: Pr # 94 coordinates: [ 0.149843580000000, 0.886473310000000, 0.199966295000000 ] mass: 140.907650 reduced_to: 93 - symbol: Pr # 95 coordinates: [ 0.149843580000000, 0.386473310000000, 0.699966295000000 ] mass: 140.907650 reduced_to: 93 - symbol: Pr # 96 coordinates: [ 0.149843580000000, 0.886473310000000, 0.699966295000000 ] mass: 140.907650 reduced_to: 93born_effective_charge:- # 1 (O) - [ -2.647598910000000, 0.038255440000000, -0.184565940000000 ] - [ 0.027568850000000, -2.402371200000000, 0.251107860000000 ] - [ -0.084384570000000, 0.233323960000000, -2.112685490000000 ]- # 2 (O) - [ -2.647598910000000, -0.038255440000000, -0.184565940000000 ] - [ -0.027568850000000, -2.402371200000000, -0.251107860000000 ] - [ -0.084384570000000, -0.233323960000000, -2.112685490000000 ]- # 3 (O) - 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[ -1.501547250000000, -0.389834540000000, 0.299912360000000 ] - [ -0.352715950000000, -1.985779440000000, -0.138401330000000 ] - [ 0.256042830000000, 0.021772640000000, -3.118924700000001 ]- # 9 (O) - [ -1.835776020000000, -0.275506230000000, -0.041048850000000 ] - [ -0.241431470000000, -2.591569880000000, -0.341904420000000 ] - [ -0.032451480000000, -0.369487730000000, -2.506652030000000 ]- # 10 (O) - [ -1.835776020000000, 0.275506230000000, -0.041048850000000 ] - [ 0.241431470000000, -2.591569880000000, 0.341904420000000 ] - [ -0.032451480000000, 0.369487730000000, -2.506652030000000 ]- # 11 (O) - [ -1.835776020000000, -0.275506230000000, -0.041048850000000 ] - [ -0.241431470000000, -2.591569880000000, -0.341904420000000 ] - [ -0.032451480000000, -0.369487730000000, -2.506652030000000 ]- # 12 (O) - [ -1.835776020000000, 0.275506230000000, -0.041048850000000 ] - [ 0.241431470000000, -2.591569880000000, 0.341904420000000 ] - [ -0.032451480000000, 0.369487730000000, -2.506652030000000 ]- # 13 (O) - [ -2.537404100000000, 0.703716520000000, -0.030028760000000 ] - [ 0.501829730000000, -2.422964750000000, 0.386220380000000 ] - [ -0.037915240000000, 0.396409870000000, -1.468692380000000 ]- # 14 (O) - [ -2.537404100000000, -0.703716520000000, -0.030028760000000 ] - [ -0.501829730000000, -2.422964750000000, -0.386220380000000 ] - [ -0.037915240000000, -0.396409870000000, -1.468692380000000 ]- # 15 (O) - [ -2.537404100000000, 0.703716520000000, -0.030028760000000 ] - [ 0.501829730000000, -2.422964750000000, 0.386220380000000 ] - [ -0.037915240000000, 0.396409870000000, -1.468692380000000 ]- # 16 (O) - [ -2.537404100000000, -0.703716520000000, -0.030028760000000 ] - [ -0.501829730000000, -2.422964750000000, -0.386220380000000 ] - [ -0.037915240000000, -0.396409870000000, -1.468692380000000 ]- # 17 (Sb) - [ 4.719963930000000, -0.259220320000000, 0.032399680000000 ] - [ 0.332180530000000, 5.023172740000000, -0.070737980000000 ] - [ 0.017112810000000, 0.664463600000000, 5.130989540000000 ]- # 18 (Sb) - [ 4.719963930000000, 0.259220320000000, 0.032399680000000 ] - [ -0.332180530000000, 5.023172740000000, 0.070737980000000 ] - [ 0.017112810000000, -0.664463600000000, 5.130989540000000 ]- # 19 (Sb) - [ 4.719963930000000, -0.259220320000000, 0.032399680000000 ] - [ 0.332180530000000, 5.023172740000000, -0.070737980000000 ] - [ 0.017112810000000, 0.664463600000000, 5.130989540000000 ]- # 20 (Sb) - [ 4.719963930000000, 0.259220320000000, 0.032399680000000 ] - [ -0.332180530000000, 5.023172740000000, 0.070737980000000 ] - [ 0.017112810000000, -0.664463600000000, 5.130989540000000 ]- # 21 (Pr) - [ 3.802362330000000, 0.161510890000000, -0.076668480000000 ] - [ -0.011905220000000, 4.379512520000000, 0.030522820000000 ] - [ -0.118404360000000, 0.009551100000000, 4.075965050000000 ]- # 22 (Pr) - [ 3.802362330000001, -0.161510890000000, -0.076668480000000 ] - [ 0.011905220000000, 4.379512520000000, -0.030522820000000 ] - [ -0.118404360000000, -0.009551100000000, 4.075965050000000 ]- # 23 (Pr) - [ 3.802362330000001, 0.161510890000000, -0.076668480000000 ] - 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