# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f76d7160-fe70-4723-adb4-f43110e0cd47/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 SbAsO5 / P2_12_12_1 (19) / materials id 14368](https://mdr.nims.go.jp/datasets/aae6f663-650f-414e-8167-bd2f84bad3d2) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.926358100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.811340189999999, 0.000000000000000 ] # b - 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symbol: O # 112 coordinates: [ 0.526410485000000, 0.749883380000000, 0.969050440000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Sb) - [ 5.463434000000000, 0.590928270000000, 0.258090940000000 ] - [ -1.135677990000000, 4.508137010000000, 0.347929030000000 ] - [ 0.282414470000000, 0.204838640000000, 4.839259730000000 ]- # 2 (Sb) - [ 5.463434000000000, -0.590928270000000, -0.258090940000000 ] - [ 1.135677990000000, 4.508137010000000, 0.347929030000000 ] - [ -0.282414470000000, 0.204838640000000, 4.839259730000000 ]- # 3 (Sb) - [ 5.463434000000000, -0.590928270000000, 0.258090940000000 ] - [ 1.135677990000000, 4.508137010000000, -0.347929030000000 ] - [ 0.282414470000000, -0.204838640000000, 4.839259730000000 ]- # 4 (Sb) - [ 5.463434000000000, 0.590928270000000, -0.258090940000000 ] - [ -1.135677990000000, 4.508137010000000, -0.347929030000000 ] - [ -0.282414470000000, -0.204838640000000, 4.839259730000000 ]- # 5 (As) - [ 3.891640110000000, 0.180408820000000, 0.263204580000000 ] - [ -0.639993520000000, 3.700637950000000, 1.130845310000000 ] - [ -0.218704100000000, 1.200729410000000, 3.805910200000000 ]- # 6 (As) - [ 3.891640110000000, -0.180408820000000, -0.263204580000000 ] - [ 0.639993520000000, 3.700637950000000, 1.130845310000000 ] - [ 0.218704100000000, 1.200729410000000, 3.805910200000000 ]- # 7 (As) - [ 3.891640110000000, -0.180408820000000, 0.263204580000000 ] - [ 0.639993520000000, 3.700637950000000, -1.130845310000000 ] - [ -0.218704100000000, -1.200729410000000, 3.805910200000000 ]- # 8 (As) - [ 3.891640110000000, 0.180408820000000, -0.263204580000000 ] - [ -0.639993520000000, 3.700637950000000, -1.130845310000000 ] - [ 0.218704100000000, -1.200729410000000, 3.805910200000000 ]- # 9 (O) - [ -2.210121450000000, 0.466031260000000, 0.602503690000000 ] - [ 0.321134670000000, -1.442013690000000, -0.241688180000000 ] - [ 0.500219150000000, -0.212237150000000, -1.517360960000000 ]- # 10 (O) - [ -2.210121450000000, -0.466031260000000, -0.602503690000000 ] - [ -0.321134670000000, -1.442013690000000, -0.241688180000000 ] - [ -0.500219150000000, -0.212237150000000, -1.517360960000000 ]- # 11 (O) - [ -2.210121450000000, -0.466031260000000, 0.602503690000000 ] - [ -0.321134670000000, -1.442013690000000, 0.241688180000000 ] - [ 0.500219150000000, 0.212237150000000, -1.517360960000000 ]- # 12 (O) - [ -2.210121450000000, 0.466031260000000, -0.602503690000000 ] - [ 0.321134670000000, -1.442013690000000, 0.241688180000000 ] - [ -0.500219150000000, 0.212237150000000, -1.517360960000000 ]- # 13 (O) - [ -2.282469680000000, 0.818952610000000, -0.752118940000000 ] - [ 0.734561550000000, -1.594888030000000, 0.656315870000000 ] - [ -0.848375760000000, 0.751154020000000, -1.536096690000000 ]- # 14 (O) - [ -2.282469680000000, -0.818952610000000, 0.752118940000000 ] - [ -0.734561550000000, -1.594888030000000, 0.656315870000000 ] - [ 0.848375760000000, 0.751154020000000, -1.536096690000000 ]- # 15 (O) - [ -2.282469680000000, -0.818952610000000, -0.752118940000000 ] - [ -0.734561550000000, -1.594888030000000, -0.656315870000000 ] - [ -0.848375760000000, -0.751154020000000, -1.536096690000000 ]- # 16 (O) - [ -2.282469680000000, 0.818952610000000, 0.752118940000000 ] - [ 0.734561550000000, -1.594888030000000, -0.656315870000000 ] - [ 0.848375760000000, -0.751154020000000, -1.536096690000000 ]- # 17 (O) - [ -2.240581360000000, -0.534220390000000, 0.777721210000000 ] - [ -0.718023340000000, -1.479690630000000, 0.777848670000000 ] - [ 0.952756840000000, 0.691085870000000, -1.630450110000000 ]- # 18 (O) - [ -2.240581360000000, 0.534220390000000, -0.777721210000000 ] - [ 0.718023340000000, -1.479690630000000, 0.777848670000000 ] - [ -0.952756840000000, 0.691085870000000, -1.630450110000000 ]- # 19 (O) - [ -2.240581360000000, 0.534220390000000, 0.777721210000000 ] - [ 0.718023340000000, -1.479690630000000, -0.777848670000000 ] - [ 0.952756840000000, -0.691085870000000, -1.630450110000000 ]- # 20 (O) - [ -2.240581360000000, -0.534220390000000, -0.777721210000000 ] - [ -0.718023340000000, -1.479690630000000, -0.777848670000000 ] - [ -0.952756840000000, -0.691085870000000, -1.630450110000000 ]- # 21 (O) - [ -1.338542870000000, -0.559326890000000, 0.156117660000000 ] - [ -0.676181370000000, -2.487043120000000, 0.412641230000000 ] - [ 0.298312530000000, 0.597476200000000, -1.277141630000000 ]- # 22 (O) - [ -1.338542870000000, 0.559326890000000, -0.156117660000000 ] - [ 0.676181370000000, -2.487043120000000, 0.412641230000000 ] - [ -0.298312530000000, 0.597476200000000, -1.277141630000000 ]- # 23 (O) - [ -1.338542870000000, 0.559326890000000, 0.156117660000000 ] - [ 0.676181370000000, -2.487043120000000, -0.412641230000000 ] - [ 0.298312530000000, -0.597476200000000, -1.277141630000000 ]- # 24 (O) - [ -1.338542870000000, -0.559326890000000, -0.156117660000000 ] - [ -0.676181370000000, -2.487043120000000, -0.412641230000000 ] - [ -0.298312530000000, -0.597476200000000, -1.277141630000000 ]- # 25 (O) - [ -1.283358760000000, 0.133318420000000, -0.618858640000000 ] - [ 0.188347620000000, -1.205139510000000, 0.583440970000000 ] - [ -0.495928200000000, 0.507925880000000, -2.684120530000000 ]- # 26 (O) - [ -1.283358760000000, -0.133318420000000, 0.618858640000000 ] - [ -0.188347620000000, -1.205139510000000, 0.583440970000000 ] - [ 0.495928200000000, 0.507925880000000, -2.684120530000000 ]- # 27 (O) - [ -1.283358760000000, -0.133318420000000, -0.618858640000000 ] - [ -0.188347620000000, -1.205139510000000, -0.583440970000000 ] - [ -0.495928200000000, -0.507925880000000, -2.684120530000000 ]- # 28 (O) - [ -1.283358760000000, 0.133318420000000, 0.618858640000000 ] - [ 0.188347620000000, -1.205139510000000, -0.583440970000000 ] - [ 0.495928200000000, -0.507925880000000, -2.684120530000000 ]dielectric_constant: - [ 3.576244390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.323263460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.383734830000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3635126000000000, -0.0151422100000000, 0.0077263300000000 ] - 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