# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc5d9521-6351-4afd-b284-b744ed9c4a1c/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 K2Y4Cu4Se9 / C2/m (12) / materials id 867371](https://mdr.nims.go.jp/datasets/13bc3148-5b89-458d-b619-5b51dee034f1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.043994790000000, -2.027420175000000, 0.019763555000000 ] # a - [ 7.043994790000000, 2.027420175000000, 0.019763555000000 ] # b - [ -5.351237950000000, 0.000000000000000, 15.290204770000001 ] # c points: - symbol: K # 1 coordinates: [ 0.032930660000000, 0.032930660000000, 0.270268090000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.967069340000000, 0.967069340000000, 0.729731910000000 ] mass: 39.098300 - symbol: Y # 3 coordinates: [ 0.231257290000000, 0.231257290000000, 0.102641350000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.345124980000000, 0.345124980000000, 0.443928370000000 ] mass: 88.905850 - symbol: Y # 5 coordinates: [ 0.654875020000000, 0.654875020000000, 0.556071630000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.768742710000000, 0.768742710000000, 0.897358650000000 ] mass: 88.905850 - symbol: Cu # 7 coordinates: [ 0.423650090000000, 0.423650090000000, 0.027947850000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.758573870000000, 0.758573870000000, 0.269478340000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.241426130000000, 0.241426130000000, 0.730521660000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.576349910000000, 0.576349910000000, 0.972052150000000 ] mass: 63.546000 - symbol: Se # 11 coordinates: [ 0.865919870000000, 0.865919870000000, 0.078694740000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.605241190000000, 0.605241190000000, 0.130264460000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.355587680000000, 0.355587680000000, 0.276549520000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.698410860000000, 0.698410860000000, 0.394821900000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.301589140000000, 0.301589140000000, 0.605178100000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.644412320000000, 0.644412320000000, 0.723450480000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.394758810000000, 0.394758810000000, 0.869735540000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.134080130000000, 0.134080130000000, 0.921305260000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.070912816407258, -0.246618834203916, 0.024817938020322 ] # a* - [ 0.070912816407258, 0.246618834203916, 0.024817938020322 ] # b* - [ -0.000183318584460, 0.000000000000000, 0.065337190290219 ] # c*unit_cell: lattice: - [ 14.087989580000000, 0.000000000000000, 0.039527110000000 ] # a - [ 0.000000000000000, 4.054840350000000, 0.000000000000000 ] # b - [ -5.351237950000000, 0.000000000000000, 15.290204770000001 ] # c points: - symbol: K # 1 coordinates: [ 0.532930660000000, 0.500000000000000, 0.270268090000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.467069340000000, 0.500000000000000, 0.729731910000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.032930660000000, 0.000000000000000, 0.270268090000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.967069340000000, 0.000000000000000, 0.729731910000000 ] mass: 39.098300 reduced_to: 2 - 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symbol: Se # 32 coordinates: [ 0.855587680000000, 0.500000000000000, 0.276549520000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 33 coordinates: [ 0.698410860000000, 0.000000000000000, 0.394821900000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 35 coordinates: [ 0.301589140000000, 0.000000000000000, 0.605178100000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 36 coordinates: [ 0.144412320000000, 0.500000000000000, 0.723450480000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 37 coordinates: [ 0.394758810000000, 0.000000000000000, 0.869735540000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 38 coordinates: [ 0.134080130000000, 0.000000000000000, 0.921305260000000 ] mass: 78.960000 reduced_to: 29supercell: lattice: - [ 14.087989580000000, 0.000000000000000, 0.039527110000000 ] # a - [ 0.000000000000000, 12.164521050000001, 0.000000000000000 ] # b - 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symbol: Se # 72 coordinates: [ 0.198410860000000, 0.833333333333333, 0.394821900000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 73 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.801589140000000, 0.166666666666667, 0.605178100000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.801589140000000, 0.500000000000000, 0.605178100000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 78 coordinates: [ 0.801589140000000, 0.833333333333333, 0.605178100000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 79 coordinates: [ 0.644412320000000, 0.000000000000000, 0.723450480000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.644412320000000, 0.333333333333333, 0.723450480000000 ] mass: 78.960000 reduced_to: 79 - 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symbol: Se # 90 coordinates: [ 0.865919870000000, 0.666666666666667, 0.078694740000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 91 coordinates: [ 0.605241190000000, 0.000000000000000, 0.130264460000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 92 coordinates: [ 0.605241190000000, 0.333333333333333, 0.130264460000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 93 coordinates: [ 0.605241190000000, 0.666666666666667, 0.130264460000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 94 coordinates: [ 0.855587680000000, 0.166666666666667, 0.276549520000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 95 coordinates: [ 0.855587680000000, 0.500000000000000, 0.276549520000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 96 coordinates: [ 0.855587680000000, 0.833333333333333, 0.276549520000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 97 coordinates: [ 0.698410860000000, 0.000000000000000, 0.394821900000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 98 coordinates: [ 0.698410860000000, 0.333333333333333, 0.394821900000000 ] mass: 78.960000 reduced_to: 70 - 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