# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/539108cc-019c-4814-95b0-7769ade43e1f/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 K2H4Pt / P4_2/mnm (136) / materials id 974713](https://mdr.nims.go.jp/datasets/615b19dc-e177-49c3-9624-2f2e269071ab) ## 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_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.529395530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.529395530000000, 0.000000000000000 ] # b - 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symbol: K # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - 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symbol: H # 67 coordinates: [ 0.355730000000000, 0.644270000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.855730000000000, 0.644270000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.355730000000000, 0.144270000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.855730000000000, 0.144270000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.355730000000000, 0.644270000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.855730000000000, 0.644270000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.144270000000000, 0.355730000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.644270000000000, 0.355730000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.144270000000000, 0.855730000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.644270000000000, 0.855730000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.144270000000000, 0.355730000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.644270000000000, 0.355730000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.144270000000000, 0.855730000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.644270000000000, 0.855730000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.353845395000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.353845395000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.353845395000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.353845395000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.853845395000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.853845395000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.853845395000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.853845395000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.396154605000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.396154605000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.396154605000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.396154605000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896154605000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.896154605000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.896154605000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.896154605000000 ] mass: 1.007940 reduced_to: 89 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.076229390000000, -0.005100470000000, 0.000000000000000 ] - [ 0.005100470000000, 1.076229390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.030990970000000 ]- # 2 (K) - [ 1.076229390000000, 0.005100470000000, 0.000000000000000 ] - [ -0.005100470000000, 1.076229390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.030990970000000 ]- # 3 (K) - [ 1.076229390000000, -0.005100470000000, 0.000000000000000 ] - [ 0.005100470000000, 1.076229390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.030990970000000 ]- # 4 (K) - [ 1.076229390000000, 0.005100470000000, 0.000000000000000 ] - [ -0.005100470000000, 1.076229390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.030990970000000 ]- # 5 (H) - [ -0.501197230000000, -0.407375700000000, 0.000000000000000 ] - [ -0.407375700000000, -0.501197230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.074555440000000 ]- # 6 (H) - [ -0.501197230000000, -0.407375700000000, 0.000000000000000 ] - [ -0.407375700000000, -0.501197230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.074555440000000 ]- # 7 (H) - [ -0.015825630000000, 0.081475830000000, 0.000000000000000 ] - [ 0.081475830000000, -0.015825630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.912419700000000 ]- # 8 (H) - [ -0.015825630000000, -0.081475830000000, 0.000000000000000 ] - [ -0.081475830000000, -0.015825630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.912419700000000 ]- # 9 (H) - [ -0.501197230000000, 0.407375700000000, 0.000000000000000 ] - [ 0.407375700000000, -0.501197230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.074555440000000 ]- # 10 (H) - [ -0.501197230000000, 0.407375700000000, 0.000000000000000 ] - [ 0.407375700000000, -0.501197230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.074555440000000 ]- # 11 (H) - [ -0.015825630000000, -0.081475830000000, 0.000000000000000 ] - [ -0.081475830000000, -0.015825630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.912419700000000 ]- # 12 (H) - [ -0.015825630000000, 0.081475830000000, 0.000000000000000 ] - [ 0.081475830000000, -0.015825630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.912419700000000 ]- # 13 (Pt) - [ -1.118413060000000, 0.758239940000000, 0.000000000000000 ] - [ 0.758239940000000, -1.118413060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.386253420000000 ]- # 14 (Pt) - [ -1.118413060000000, -0.758239940000000, 0.000000000000000 ] - [ -0.758239940000000, -1.118413060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.386253420000000 ]dielectric_constant: - [ 2.970455700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.970455700000000, 0.000000000000000 ] - 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