# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ff89d36-aab7-455c-8e27-bc0fcb13d51f/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 K2O2 / Cmce (64) / materials id 2672](https://mdr.nims.go.jp/datasets/c041fb1e-0139-47f1-aa54-40234a3f01f3) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.147801632366751, -0.143004562992456, 0.000000000000000 ] # a* - [ 0.147801632366751, 0.143004562992456, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153596841124908 ] # c*unit_cell: lattice: - [ 6.765825140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.992783860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.510550560000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.586235900000000, 0.568874250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.913764100000000, 0.068874250000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.413764100000000, 0.431125750000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.086235900000000, 0.931125750000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.086235900000000, 0.568874250000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.413764100000000, 0.068874250000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.913764100000000, 0.431125750000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.586235900000000, 0.931125750000000 ] mass: 15.999400 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.661094630000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.250000000000000, 0.338905370000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.750000000000000, 0.338905370000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.750000000000000, 0.661094630000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.750000000000000, 0.161094630000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.838905370000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 10 - 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symbol: K # 96 coordinates: [ 0.875000000000000, 0.830547315000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 97 coordinates: [ 0.375000000000000, 0.080547315000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 98 coordinates: [ 0.875000000000000, 0.080547315000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 99 coordinates: [ 0.375000000000000, 0.580547315000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 100 coordinates: [ 0.875000000000000, 0.580547315000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 101 coordinates: [ 0.375000000000000, 0.080547315000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 102 coordinates: [ 0.875000000000000, 0.080547315000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 103 coordinates: [ 0.375000000000000, 0.580547315000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 104 coordinates: [ 0.875000000000000, 0.580547315000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 105 coordinates: [ 0.375000000000000, 0.419452685000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 106 coordinates: [ 0.875000000000000, 0.419452685000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 107 coordinates: [ 0.375000000000000, 0.919452685000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 108 coordinates: [ 0.875000000000000, 0.919452685000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 109 coordinates: [ 0.375000000000000, 0.419452685000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 110 coordinates: [ 0.875000000000000, 0.419452685000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 111 coordinates: [ 0.375000000000000, 0.919452685000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 112 coordinates: [ 0.875000000000000, 0.919452685000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 113 coordinates: [ 0.125000000000000, 0.419452685000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 114 coordinates: [ 0.625000000000000, 0.419452685000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 115 coordinates: [ 0.125000000000000, 0.919452685000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 116 coordinates: [ 0.625000000000000, 0.919452685000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 117 coordinates: [ 0.125000000000000, 0.419452685000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 118 coordinates: [ 0.625000000000000, 0.419452685000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 119 coordinates: [ 0.125000000000000, 0.919452685000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 120 coordinates: [ 0.625000000000000, 0.919452685000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 121 coordinates: [ 0.125000000000000, 0.080547315000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 122 coordinates: [ 0.625000000000000, 0.080547315000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 123 coordinates: [ 0.125000000000000, 0.580547315000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 124 coordinates: [ 0.625000000000000, 0.580547315000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 125 coordinates: [ 0.125000000000000, 0.080547315000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 126 coordinates: [ 0.625000000000000, 0.080547315000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 127 coordinates: [ 0.125000000000000, 0.580547315000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 128 coordinates: [ 0.625000000000000, 0.580547315000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 89born_effective_charge:- # 1 (O) - [ -1.132256180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.154428690000000, 0.019790290000000 ] - [ -0.000000000000000, 0.021291360000000, -1.123072760000000 ]- # 2 (O) - [ -1.132256180000000, 0.000000000000000, 0.000000000000000 ] - 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