# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce7180a1-6f6b-43f3-b382-58673deaad26/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 Ba2InO3F / P4/nmm (129) / materials id 19956](https://mdr.nims.go.jp/datasets/49e12695-f32c-4b2d-821d-bed2d48da8f3) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.169877229999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.169877229999999, 0.000000000000000 ] # b - 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symbol: In # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.233105290000000 ] mass: 114.818000 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.897148060000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.102851940000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.619496870000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.380503130000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.239815213936167, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.239815213936167, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.071848521778777 ] # c*unit_cell: lattice: - [ 4.169877230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.169877230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.918170829999999 ] # c points: - 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symbol: In # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.233105290000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.233105290000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.233105290000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.233105290000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.233105290000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.233105290000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.233105290000000 ] mass: 114.818000 reduced_to: 82 - symbol: Ba # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.897148060000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.897148060000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.897148060000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.897148060000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.897148060000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.897148060000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.897148060000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.897148060000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.897148060000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.102851940000000 ] mass: 137.327000 reduced_to: 100 - symbol: Ba # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.102851940000000 ] mass: 137.327000 reduced_to: 100 - symbol: Ba # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.102851940000000 ] mass: 137.327000 reduced_to: 100 - symbol: Ba # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.102851940000000 ] mass: 137.327000 reduced_to: 100 - symbol: Ba # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.102851940000000 ] mass: 137.327000 reduced_to: 100 - symbol: Ba # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.102851940000000 ] mass: 137.327000 reduced_to: 100 - symbol: Ba # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.102851940000000 ] mass: 137.327000 reduced_to: 100 - symbol: Ba # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.102851940000000 ] mass: 137.327000 reduced_to: 100 - symbol: Ba # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.102851940000000 ] mass: 137.327000 reduced_to: 100 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.619496870000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.619496870000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.619496870000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.619496870000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.619496870000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.619496870000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.619496870000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.619496870000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.619496870000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.380503130000000 ] mass: 137.327000 reduced_to: 118 - symbol: Ba # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.380503130000000 ] mass: 137.327000 reduced_to: 118 - symbol: Ba # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.380503130000000 ] mass: 137.327000 reduced_to: 118 - symbol: Ba # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.380503130000000 ] mass: 137.327000 reduced_to: 118 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.380503130000000 ] mass: 137.327000 reduced_to: 118 - symbol: Ba # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.380503130000000 ] mass: 137.327000 reduced_to: 118 - symbol: Ba # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.380503130000000 ] mass: 137.327000 reduced_to: 118 - symbol: Ba # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.380503130000000 ] mass: 137.327000 reduced_to: 118 - symbol: Ba # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.380503130000000 ] mass: 137.327000 reduced_to: 118born_effective_charge:- # 1 (O) - [ -2.806046480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.229527460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.738118230000000 ]- # 2 (O) - [ -2.229527460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.806046480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.738118230000000 ]- # 3 (O) - [ -2.132340810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.132340810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.447059150000000 ]- # 4 (O) - [ -2.132340810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.132340810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.447059150000000 ]- # 5 (O) - [ -2.806046480000000, 0.000000000000000, 0.000000000000000 ] - 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