# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3fde1105-9832-4cbe-ba83-2755d02da5f4/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 SrSeO4 / P2_1/c (14) / materials id 4092](https://mdr.nims.go.jp/datasets/9b4b6f0c-022e-43d5-bf81-5df1732e9378) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.856294840000000, 0.000000000000000, -0.010640500000000 ] # a - [ 0.000000000000000, 7.349544890000000, 0.000000000000000 ] # b - 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symbol: Sr # 84 coordinates: [ 0.840292295000000, 0.671898250000000, 0.780114640000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.159707705000000, 0.421898250000000, 0.719885360000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.659707705000000, 0.421898250000000, 0.719885360000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.159707705000000, 0.921898250000000, 0.719885360000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.659707705000000, 0.921898250000000, 0.719885360000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.159707705000000, 0.328101750000000, 0.219885360000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.659707705000000, 0.328101750000000, 0.219885360000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.159707705000000, 0.828101750000000, 0.219885360000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.659707705000000, 0.828101750000000, 0.219885360000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.340292295000000, 0.078101750000000, 0.280114640000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.840292295000000, 0.078101750000000, 0.280114640000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.340292295000000, 0.578101750000000, 0.280114640000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 96 coordinates: [ 0.840292295000000, 0.578101750000000, 0.280114640000000 ] mass: 87.620000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.528432620000000, -0.082186260000000, -0.290331590000000 ] - [ -0.129013720000000, -1.031091660000000, -0.327404540000000 ] - [ -0.365794070000000, -0.353622270000000, -1.795220280000000 ]- # 2 (O) - [ -1.528432620000000, 0.082186260000000, -0.290331590000000 ] - [ 0.129013720000000, -1.031091660000000, 0.327404540000000 ] - [ -0.365794070000000, 0.353622270000000, -1.795220280000000 ]- # 3 (O) - [ -1.528432620000000, -0.082186260000000, -0.290331590000000 ] - [ -0.129013720000000, -1.031091660000000, -0.327404540000000 ] - [ -0.365794070000000, -0.353622270000000, -1.795220280000000 ]- # 4 (O) - [ -1.528432620000000, 0.082186260000000, -0.290331590000000 ] - [ 0.129013720000000, -1.031091660000000, 0.327404540000000 ] - [ -0.365794070000000, 0.353622270000000, -1.795220280000000 ]- # 5 (O) - [ -1.619272610000000, 0.269566340000000, 0.381479480000000 ] - [ 0.203152030000000, -1.185041870000000, -0.386731920000000 ] - [ 0.421537830000000, -0.276511270000000, -1.639523660000000 ]- # 6 (O) - [ -1.619272610000000, -0.269566340000000, 0.381479480000000 ] - [ -0.203152030000000, -1.185041870000000, 0.386731920000000 ] - [ 0.421537830000000, 0.276511270000000, -1.639523660000000 ]- # 7 (O) - [ -1.619272610000000, 0.269566340000000, 0.381479480000000 ] - [ 0.203152030000000, -1.185041870000000, -0.386731920000000 ] - [ 0.421537830000000, -0.276511270000000, -1.639523660000000 ]- # 8 (O) - [ -1.619272610000000, -0.269566340000000, 0.381479480000000 ] - [ -0.203152030000000, -1.185041870000000, 0.386731920000000 ] - [ 0.421537830000000, 0.276511270000000, -1.639523660000000 ]- # 9 (O) - [ -1.680787100000000, 0.364943700000000, 0.117975040000000 ] - [ 0.485506430000000, -1.839183270000000, -0.136482410000000 ] - [ 0.135752700000000, -0.208273410000000, -0.965847960000000 ]- # 10 (O) - [ -1.680787100000000, -0.364943700000000, 0.117975040000000 ] - [ -0.485506430000000, -1.839183270000000, 0.136482410000000 ] - [ 0.135752700000000, 0.208273410000000, -0.965847960000000 ]- # 11 (O) - [ -1.680787100000000, 0.364943700000000, 0.117975040000000 ] - [ 0.485506430000000, -1.839183270000000, -0.136482410000000 ] - [ 0.135752700000000, -0.208273410000000, -0.965847960000000 ]- # 12 (O) - [ -1.680787100000000, -0.364943700000000, 0.117975040000000 ] - [ -0.485506430000000, -1.839183270000000, 0.136482410000000 ] - [ 0.135752700000000, 0.208273410000000, -0.965847960000000 ]- # 13 (O) - [ -1.470251660000000, -0.474148580000000, -0.160239900000000 ] - [ -0.481905950000000, -1.784084160000000, -0.159642780000000 ] - [ -0.142623860000000, -0.105462840000000, -1.394856240000000 ]- # 14 (O) - [ -1.470251660000000, 0.474148580000000, -0.160239900000000 ] - [ 0.481905950000000, -1.784084160000000, 0.159642780000000 ] - [ -0.142623860000000, 0.105462840000000, -1.394856240000000 ]- # 15 (O) - [ -1.470251660000000, -0.474148580000000, -0.160239900000000 ] - [ -0.481905950000000, -1.784084160000000, -0.159642780000000 ] - [ -0.142623860000000, -0.105462840000000, -1.394856240000000 ]- # 16 (O) - [ -1.470251660000000, 0.474148580000000, -0.160239900000000 ] - [ 0.481905950000000, -1.784084160000000, 0.159642780000000 ] - [ -0.142623860000000, 0.105462840000000, -1.394856240000000 ]- # 17 (Se) - [ 3.566927230000000, -0.178292380000000, -0.050033600000000 ] - [ -0.047825460000000, 3.161936170000000, 0.145364550000000 ] - [ -0.023901440000000, 0.090060710000000, 3.139479460000000 ]- # 18 (Se) - [ 3.566927230000000, 0.178292380000000, -0.050033600000000 ] - [ 0.047825460000000, 3.161936170000000, -0.145364550000000 ] - [ -0.023901440000000, -0.090060710000000, 3.139479460000000 ]- # 19 (Se) - [ 3.566927230000000, -0.178292380000000, -0.050033600000000 ] - [ -0.047825460000000, 3.161936170000000, 0.145364550000000 ] - [ -0.023901440000000, 0.090060710000000, 3.139479460000000 ]- # 20 (Se) - [ 3.566927230000000, 0.178292380000000, -0.050033600000000 ] - [ 0.047825460000000, 3.161936170000000, -0.145364550000000 ] - [ -0.023901440000000, -0.090060710000000, 3.139479460000000 ]- # 21 (Sr) - [ 2.731816740000000, -0.327375850000000, 0.001150560000000 ] - [ 0.013591040000000, 2.677464780000000, 0.083513120000000 ] - [ -0.024971150000000, 0.194620500000000, 2.655968660000000 ]- # 22 (Sr) - [ 2.731816740000000, 0.327375850000000, 0.001150560000000 ] - [ -0.013591040000000, 2.677464780000000, -0.083513120000000 ] - [ -0.024971150000000, -0.194620500000000, 2.655968660000000 ]- # 23 (Sr) - [ 2.731816740000000, -0.327375850000000, 0.001150560000000 ] - [ 0.013591040000000, 2.677464780000000, 0.083513120000000 ] - 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