# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11e606d3-a95f-4091-84e8-17de19b81069/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 TaPO5 / P4/nmm (129) / materials id 15844](https://mdr.nims.go.jp/datasets/5b666a31-7f31-465e-8c41-6f38f63ed71f) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.472136280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.472136280000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.500000000000000, 0.305081430000000, 0.719722240000000 ] mass: 15.999400 - symbol: P # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.236743280000000 ] mass: 180.947880 - symbol: Ta # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.763256720000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.154508489428779, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.154508489428779, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.251528450990533 ] # c*unit_cell: lattice: - [ 6.472136280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.472136280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.975693390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.194918570000000, 0.280277760000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: P # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 89 - symbol: Ta # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.118371640000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.118371640000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.118371640000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.118371640000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.618371640000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.618371640000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.618371640000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.618371640000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.381628360000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.381628360000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.381628360000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.381628360000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.881628360000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.881628360000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.881628360000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.881628360000000 ] mass: 180.947880 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.265374430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.207052990000000, 0.976024340000000 ] - [ 0.000000000000000, 0.577491830000000, -1.291930420000000 ]- # 2 (O) - [ -4.207052990000000, 0.000000000000000, -0.976024340000000 ] - [ 0.000000000000000, -1.265374430000000, 0.000000000000000 ] - [ -0.577491830000000, 0.000000000000000, -1.291930420000000 ]- # 3 (O) - [ -1.002097440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.002097440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.806602120000000 ]- # 4 (O) - [ -1.002097440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.002097440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.806602120000000 ]- # 5 (O) - [ -4.207052990000000, 0.000000000000000, 0.976024340000000 ] - [ 0.000000000000000, -1.265374430000000, 0.000000000000000 ] - [ 0.577491830000000, 0.000000000000000, -1.291930420000000 ]- # 6 (O) - [ -1.265374430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.207052990000000, -0.976024340000000 ] - [ 0.000000000000000, -0.577491830000000, -1.291930420000000 ]- # 7 (O) - [ -1.265374430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.207052990000000, -0.976024340000000 ] - [ 0.000000000000000, -0.577491830000000, -1.291930420000000 ]- # 8 (O) - [ -4.207052990000000, 0.000000000000000, 0.976024340000000 ] - [ 0.000000000000000, -1.265374430000000, 0.000000000000000 ] - [ 0.577491830000000, 0.000000000000000, -1.291930420000000 ]- # 9 (O) - [ -4.207052990000000, 0.000000000000000, -0.976024340000000 ] - [ 0.000000000000000, -1.265374430000000, 0.000000000000000 ] - [ -0.577491830000000, 0.000000000000000, -1.291930420000000 ]- # 10 (O) - [ -1.265374430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.207052990000000, 0.976024340000000 ] - 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