# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d35d32a-ddbf-43ce-b10b-64160528197f/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 PtO2 / P-3m1 (164) / materials id 617](https://mdr.nims.go.jp/datasets/130ae718-b0a4-45f7-b689-9aabd210c955) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.123974780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.561987380000000, 2.705441520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.364704540000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.786824870000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.213175130000000 ] mass: 15.999400 - symbol: Pt # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.320105016980963, 0.184812716557610, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.369625435481599, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.229110582591691 ] # c*unit_cell: lattice: - [ 3.123974780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.561987380000000, 2.705441520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.364704540000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.786824870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.213175130000000 ] mass: 15.999400 reduced_to: 2 - symbol: Pt # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 3supercell: lattice: - [ 12.495899120000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.247949520000000, 10.821766080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.094113620000000 ] # c points: - symbol: O # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.262274956666667 ] mass: 15.999400 reduced_to: 1 - 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symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 104 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 106 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 109 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 110 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 122 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 130 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 131 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 132 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 134 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 135 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 136 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 137 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 138 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 139 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 141 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 142 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 143 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -2.048055450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.048055450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.360225460000000 ]- # 2 (O) - [ -2.048055450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.048055450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.360225460000000 ]- # 3 (Pt) - [ 4.096110900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.096110900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.720450910000000 ]dielectric_constant: - 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