# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eaf8612e-f724-426b-a86b-94a92cf793e2/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 HoTa3O9 / P2_1/m (11) / materials id 768585](https://mdr.nims.go.jp/datasets/59280767-9dd0-4161-973c-14b1dea28874) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.215876380000000, 0.000000000000000, 0.006915100000000 ] # a - [ 0.000000000000000, 7.426359670000000, 0.000000000000000 ] # b - 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[ 10.431752760000000, 0.000000000000000, 0.013830200000000 ] # a - [ 0.000000000000000, 14.852719340000000, 0.000000000000000 ] # b - [ -0.370620730000000, 0.000000000000000, 8.200213789999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.016819000000000, 0.375000000000000, 0.433734600000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.516819000000000, 0.375000000000000, 0.433734600000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.016819000000000, 0.875000000000000, 0.433734600000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.516819000000000, 0.875000000000000, 0.433734600000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.483181000000000, 0.125000000000000, 0.566265400000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.983181000000000, 0.125000000000000, 0.566265400000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.483181000000000, 0.625000000000000, 0.566265400000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.983181000000000, 0.625000000000000, 0.566265400000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.235236000000000, 0.253849695000000, 0.696313480000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.735236000000000, 0.253849695000000, 0.696313480000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.235236000000000, 0.753849695000000, 0.696313480000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.735236000000000, 0.753849695000000, 0.696313480000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.235236000000000, 0.496150305000000, 0.696313480000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.735236000000000, 0.496150305000000, 0.696313480000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.235236000000000, 0.996150305000000, 0.696313480000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.735236000000000, 0.996150305000000, 0.696313480000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.264764000000000, 0.003849695000000, 0.303686520000000 ] mass: 180.947880 reduced_to: 25 - 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symbol: O # 80 coordinates: [ 0.835761175000000, 0.778852870000000, 0.881453850000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.335516505000000, 0.125000000000000, 0.347951300000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.835516505000000, 0.125000000000000, 0.347951300000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.335516505000000, 0.625000000000000, 0.347951300000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.835516505000000, 0.625000000000000, 0.347951300000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.371905365000000, 0.477824300000000, 0.533293780000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.871905365000000, 0.477824300000000, 0.533293780000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.371905365000000, 0.977824300000000, 0.533293780000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.871905365000000, 0.977824300000000, 0.533293780000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.371905365000000, 0.272175700000000, 0.533293780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.871905365000000, 0.272175700000000, 0.533293780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.371905365000000, 0.772175700000000, 0.533293780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.871905365000000, 0.772175700000000, 0.533293780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.428124555000000, 0.466492630000000, 0.217111690000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.928124555000000, 0.466492630000000, 0.217111690000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.428124555000000, 0.966492630000000, 0.217111690000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.928124555000000, 0.966492630000000, 0.217111690000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.428124555000000, 0.283507370000000, 0.217111690000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.928124555000000, 0.283507370000000, 0.217111690000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.428124555000000, 0.783507370000000, 0.217111690000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.928124555000000, 0.783507370000000, 0.217111690000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.448465500000000, 0.125000000000000, 0.023005250000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.948465500000000, 0.125000000000000, 0.023005250000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.448465500000000, 0.625000000000000, 0.023005250000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.948465500000000, 0.625000000000000, 0.023005250000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Ho) - [ 4.926452690000000, 0.000000000000000, 0.523613570000000 ] - [ 0.000000000000000, 3.860651440000000, 0.000000000000000 ] - 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