# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/022f92f8-80d3-4bb8-a797-75e5ffe4feb7/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 TaI2O / C2/m (12) / materials id 29027](https://mdr.nims.go.jp/datasets/96b39618-93a9-438e-ace8-4d8f3502606a) ## 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: "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, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.064142324504125, -0.258638203028941, 0.016737663750911 ] # a* - [ 0.064142324504125, 0.258638203028941, 0.016737663750911 ] # b* - [ 0.001834714752836, 0.000000000000000, 0.139737089393979 ] # c*unit_cell: lattice: - [ 15.643928430000001, 0.000000000000000, -0.205401060000000 ] # a - [ 0.000000000000000, 3.866404840000000, 0.000000000000000 ] # b - [ -1.873824730000000, 0.000000000000000, 7.180899060000000 ] # c points: - symbol: O # 1 coordinates: [ 0.499822150000000, 0.000000000000000, 0.713857970000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000177850000000, 0.500000000000000, 0.286142030000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.999822150000000, 0.500000000000000, 0.713857970000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500177850000000, 0.000000000000000, 0.286142030000000 ] mass: 15.999400 reduced_to: 2 - symbol: I # 5 coordinates: [ 0.123559000000000, 0.000000000000000, 0.068771460000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.376441000000000, 0.500000000000000, 0.931228540000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.151974740000000, 0.000000000000000, 0.585746370000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.348025260000000, 0.500000000000000, 0.414253630000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.623559000000000, 0.500000000000000, 0.068771460000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 10 coordinates: [ 0.876441000000000, 0.000000000000000, 0.931228540000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 11 coordinates: [ 0.651974740000000, 0.500000000000000, 0.585746370000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 12 coordinates: [ 0.848025260000000, 0.000000000000000, 0.414253630000000 ] mass: 126.904470 reduced_to: 8 - symbol: Ta # 13 coordinates: [ 0.499798830000000, 0.500000000000000, 0.706607110000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.000201170000000, 0.000000000000000, 0.293392890000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.999798830000000, 0.000000000000000, 0.706607110000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.500201170000000, 0.500000000000000, 0.293392890000000 ] mass: 180.947880 reduced_to: 14supercell: lattice: - [ 15.643928430000001, 0.000000000000000, -0.205401060000000 ] # a - [ 0.000000000000000, 15.465619360000000, 0.000000000000000 ] # b - [ -3.747649460000000, 0.000000000000000, 14.361798120000000 ] # c points: - symbol: O # 1 coordinates: [ 0.499822150000000, 0.000000000000000, 0.356928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.499822150000000, 0.250000000000000, 0.356928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.499822150000000, 0.500000000000000, 0.356928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.499822150000000, 0.750000000000000, 0.356928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.499822150000000, 0.000000000000000, 0.856928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.499822150000000, 0.250000000000000, 0.856928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.499822150000000, 0.500000000000000, 0.856928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.499822150000000, 0.750000000000000, 0.856928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.000177850000000, 0.125000000000000, 0.143071015000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000177850000000, 0.375000000000000, 0.143071015000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000177850000000, 0.625000000000000, 0.143071015000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.000177850000000, 0.875000000000000, 0.143071015000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.000177850000000, 0.125000000000000, 0.643071015000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.000177850000000, 0.375000000000000, 0.643071015000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.000177850000000, 0.625000000000000, 0.643071015000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.000177850000000, 0.875000000000000, 0.643071015000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.999822150000000, 0.125000000000000, 0.356928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.999822150000000, 0.375000000000000, 0.356928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.999822150000000, 0.625000000000000, 0.356928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.999822150000000, 0.875000000000000, 0.356928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.999822150000000, 0.125000000000000, 0.856928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.999822150000000, 0.375000000000000, 0.856928985000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.999822150000000, 0.625000000000000, 0.856928985000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: I # 87 coordinates: [ 0.651974740000000, 0.625000000000000, 0.792873185000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 88 coordinates: [ 0.651974740000000, 0.875000000000000, 0.792873185000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 89 coordinates: [ 0.848025260000000, 0.000000000000000, 0.207126815000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 90 coordinates: [ 0.848025260000000, 0.250000000000000, 0.207126815000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 91 coordinates: [ 0.848025260000000, 0.500000000000000, 0.207126815000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 92 coordinates: [ 0.848025260000000, 0.750000000000000, 0.207126815000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 93 coordinates: [ 0.848025260000000, 0.000000000000000, 0.707126815000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 94 coordinates: [ 0.848025260000000, 0.250000000000000, 0.707126815000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 95 coordinates: [ 0.848025260000000, 0.500000000000000, 0.707126815000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 96 coordinates: [ 0.848025260000000, 0.750000000000000, 0.707126815000000 ] mass: 126.904470 reduced_to: 57 - symbol: Ta # 97 coordinates: [ 0.499798830000000, 0.125000000000000, 0.353303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 98 coordinates: [ 0.499798830000000, 0.375000000000000, 0.353303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 99 coordinates: [ 0.499798830000000, 0.625000000000000, 0.353303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 100 coordinates: [ 0.499798830000000, 0.875000000000000, 0.353303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 101 coordinates: [ 0.499798830000000, 0.125000000000000, 0.853303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 102 coordinates: [ 0.499798830000000, 0.375000000000000, 0.853303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 103 coordinates: [ 0.499798830000000, 0.625000000000000, 0.853303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 104 coordinates: [ 0.499798830000000, 0.875000000000000, 0.853303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 105 coordinates: [ 0.000201170000000, 0.000000000000000, 0.146696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 106 coordinates: [ 0.000201170000000, 0.250000000000000, 0.146696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 107 coordinates: [ 0.000201170000000, 0.500000000000000, 0.146696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 108 coordinates: [ 0.000201170000000, 0.750000000000000, 0.146696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 109 coordinates: [ 0.000201170000000, 0.000000000000000, 0.646696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 110 coordinates: [ 0.000201170000000, 0.250000000000000, 0.646696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 111 coordinates: [ 0.000201170000000, 0.500000000000000, 0.646696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 112 coordinates: [ 0.000201170000000, 0.750000000000000, 0.646696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 113 coordinates: [ 0.999798830000000, 0.000000000000000, 0.353303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 114 coordinates: [ 0.999798830000000, 0.250000000000000, 0.353303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 115 coordinates: [ 0.999798830000000, 0.500000000000000, 0.353303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 116 coordinates: [ 0.999798830000000, 0.750000000000000, 0.353303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 117 coordinates: [ 0.999798830000000, 0.000000000000000, 0.853303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 118 coordinates: [ 0.999798830000000, 0.250000000000000, 0.853303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 119 coordinates: [ 0.999798830000000, 0.500000000000000, 0.853303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 120 coordinates: [ 0.999798830000000, 0.750000000000000, 0.853303555000000 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 121 coordinates: [ 0.500201170000000, 0.125000000000000, 0.146696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 122 coordinates: [ 0.500201170000000, 0.375000000000000, 0.146696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 123 coordinates: [ 0.500201170000000, 0.625000000000000, 0.146696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 124 coordinates: [ 0.500201170000000, 0.875000000000000, 0.146696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 125 coordinates: [ 0.500201170000000, 0.125000000000000, 0.646696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 126 coordinates: [ 0.500201170000000, 0.375000000000000, 0.646696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 127 coordinates: [ 0.500201170000000, 0.625000000000000, 0.646696445000000 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 128 coordinates: [ 0.500201170000000, 0.875000000000000, 0.646696445000000 ] mass: 180.947880 reduced_to: 105born_effective_charge:- # 1 (O) - [ -0.931668490000000, 0.000000000000000, 0.180983150000000 ] - [ 0.000000000000001, -8.760345689999999, 0.000000000000000 ] - 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