# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6ab4260-93a7-49cc-b297-e95566955304/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 / P2_1 (4) / materials id 626716](https://mdr.nims.go.jp/datasets/15bda656-6f71-49e4-9965-8a5b80497483) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.959817990000000, 0.000000000000000, -0.203556940000000 ] # a - [ 0.000000000000000, 3.971140970000000, 0.000000000000000 ] # b - [ -1.712774620000000, 0.000000000000000, 5.238102970000000 ] # c points: - symbol: K # 1 coordinates: [ 0.360523110000000, 0.243239560000000, 0.721584440000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.639476890000000, 0.743239560000000, 0.278415560000000 ] mass: 39.098300 - symbol: H # 3 coordinates: [ 0.028237690000000, 0.090938550000000, 0.056277290000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.971762310000000, 0.590938550000000, 0.943722710000000 ] mass: 1.007940 - symbol: O # 5 coordinates: [ 0.098591200000000, 0.266398900000000, 0.195836900000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.901408800000000, 0.766398900000000, 0.804163100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.256854273426156, 0.000000000000000, 0.083987176862020 ] # a* - [ 0.000000000000000, 0.251816797125689, 0.000000000000000 ] # b* - [ 0.009981565888261, 0.000000000000000, 0.194172619084896 ] # c*unit_cell: lattice: - [ 3.959817990000000, 0.000000000000000, -0.203556940000000 ] # a - [ 0.000000000000000, 3.971140970000000, 0.000000000000000 ] # b - [ -1.712774620000000, 0.000000000000000, 5.238102970000000 ] # c points: - symbol: K # 1 coordinates: [ 0.360523110000000, 0.243239560000000, 0.721584440000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.639476890000000, 0.743239560000000, 0.278415560000000 ] mass: 39.098300 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.028237690000000, 0.090938550000000, 0.056277290000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.971762310000000, 0.590938550000000, 0.943722710000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.098591200000000, 0.266398900000000, 0.195836900000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.901408800000000, 0.766398900000000, 0.804163100000000 ] mass: 15.999400 reduced_to: 6supercell: lattice: - [ 11.879453970000000, 0.000000000000000, -0.610670820000000 ] # a - [ 0.000000000000000, 11.913422910000000, 0.000000000000000 ] # b - 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symbol: O # 90 coordinates: [ 0.699530400000000, 0.755466300000000, 0.597918450000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 91 coordinates: [ 0.300469600000000, 0.255466300000000, 0.402081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.633802933333333, 0.255466300000000, 0.402081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.967136266666667, 0.255466300000000, 0.402081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.300469600000000, 0.588799633333333, 0.402081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.633802933333333, 0.588799633333333, 0.402081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.967136266666667, 0.588799633333333, 0.402081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.300469600000000, 0.922132966666667, 0.402081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.633802933333333, 0.922132966666667, 0.402081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.967136266666667, 0.922132966666667, 0.402081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.300469600000000, 0.255466300000000, 0.902081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 101 coordinates: [ 0.633802933333333, 0.255466300000000, 0.902081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 102 coordinates: [ 0.967136266666667, 0.255466300000000, 0.902081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 103 coordinates: [ 0.300469600000000, 0.588799633333333, 0.902081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 104 coordinates: [ 0.633802933333333, 0.588799633333333, 0.902081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 105 coordinates: [ 0.967136266666667, 0.588799633333333, 0.902081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.300469600000000, 0.922132966666667, 0.902081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.633802933333333, 0.922132966666667, 0.902081550000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.967136266666667, 0.922132966666667, 0.902081550000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (K) - [ 1.161760910000000, -0.001792590000000, -0.000809230000000 ] - [ -0.000510490000000, 1.115453990000000, -0.004355220000000 ] - [ -0.000960960000000, -0.030125760000000, 1.149147010000000 ]- # 2 (K) - [ 1.161760910000000, 0.001792590000000, -0.000809230000000 ] - [ 0.000510490000000, 1.115453990000000, 0.004355220000000 ] - [ -0.000960960000000, 0.030125760000000, 1.149147010000000 ]- # 3 (H) - [ 0.197720790000000, 0.020125600000000, 0.016878100000000 ] - [ 0.022744460000000, 0.683664550000000, 0.414016800000000 ] - [ 0.017066640000000, 0.368073580000000, 0.506897620000000 ]- # 4 (H) - [ 0.197720790000000, -0.020125600000000, 0.016878100000000 ] - [ -0.022744460000000, 0.683664550000000, -0.414016800000000 ] - [ 0.017066640000000, -0.368073580000000, 0.506897620000000 ]- # 5 (O) - [ -1.359481700000000, -0.000579060000000, -0.016068870000000 ] - 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