# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fea0b52c-08b5-4ca0-b6bb-c19dde8f7745/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 KHO / Cmc2_1 (36) / materials id 626785](https://mdr.nims.go.jp/datasets/cea3811d-181a-4aeb-a3ac-ebc42baa4743) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 0.251827783681908 ] # c*unit_cell: lattice: - [ 3.964922410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.286332270000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.970967720000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.360788900000000, 0.241268490000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.139211100000000, 0.741268490000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.860788900000000, 0.241268490000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.639211100000000, 0.741268490000000 ] mass: 39.098300 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.028135590000000, 0.088937040000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.471864410000000, 0.588937040000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.528135590000000, 0.088937040000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.971864410000000, 0.588937040000000 ] mass: 1.007940 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.097922890000000, 0.264379480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.402077110000000, 0.764379480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.597922890000000, 0.264379480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.902077110000000, 0.764379480000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 11.894767229999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.286332270000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.912903159999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.360788900000000, 0.080422830000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: O # 83 coordinates: [ 0.500000000000000, 0.402077110000000, 0.254793160000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.833333333333333, 0.402077110000000, 0.254793160000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.166666666666667, 0.402077110000000, 0.588126493333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.402077110000000, 0.588126493333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.833333333333333, 0.402077110000000, 0.588126493333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.166666666666667, 0.402077110000000, 0.921459826666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.500000000000000, 0.402077110000000, 0.921459826666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.833333333333333, 0.402077110000000, 0.921459826666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.166666666666667, 0.597922890000000, 0.088126493333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.597922890000000, 0.088126493333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 93 coordinates: [ 0.833333333333333, 0.597922890000000, 0.088126493333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 94 coordinates: [ 0.166666666666667, 0.597922890000000, 0.421459826666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 95 coordinates: [ 0.500000000000000, 0.597922890000000, 0.421459826666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 96 coordinates: [ 0.833333333333333, 0.597922890000000, 0.421459826666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 97 coordinates: [ 0.166666666666667, 0.597922890000000, 0.754793160000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.597922890000000, 0.754793160000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.833333333333333, 0.597922890000000, 0.754793160000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.000000000000000, 0.902077110000000, 0.254793160000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 101 coordinates: [ 0.333333333333333, 0.902077110000000, 0.254793160000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 102 coordinates: [ 0.666666666666667, 0.902077110000000, 0.254793160000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.902077110000000, 0.588126493333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 104 coordinates: [ 0.333333333333333, 0.902077110000000, 0.588126493333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 105 coordinates: [ 0.666666666666667, 0.902077110000000, 0.588126493333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 106 coordinates: [ 0.000000000000000, 0.902077110000000, 0.921459826666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 107 coordinates: [ 0.333333333333333, 0.902077110000000, 0.921459826666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 108 coordinates: [ 0.666666666666667, 0.902077110000000, 0.921459826666667 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (K) - [ 1.161809000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.149285050000000, -0.030157970000000 ] - [ 0.000000000000000, -0.004363540000000, 1.115457670000000 ]- # 2 (K) - [ 1.161809000000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.149285050000000, 0.030157970000000 ] - [ -0.000000000000000, 0.004363540000000, 1.115457670000000 ]- # 3 (H) - [ 0.196810650000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.507986670000000, 0.368604850000000 ] - [ -0.000000000000000, 0.414592240000000, 0.683617460000000 ]- # 4 (H) - [ 0.196810650000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.507986670000000, -0.368604850000000 ] - [ 0.000000000000000, -0.414592240000000, 0.683617460000000 ]- # 5 (O) - [ -1.358619650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.657271710000000, -0.010082740000000 ] - [ 0.000000000000000, -0.011223270000000, -1.799075130000000 ]- # 6 (O) - [ -1.358619650000000, 0.000000000000000, -0.000000000000000 ] - 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