# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17a539e7-7a5e-46e5-abf8-c6081d73efb0/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 KCaSiHO4 / P2_1 (4) / materials id 995190](https://mdr.nims.go.jp/datasets/552622e1-d5d2-4dfe-bec7-80875d5d1e5f) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.566335870000000, 0.000000000000000, -0.013380990000000 ] # a - [ 0.000000000000000, 7.440811490000000, 0.000000000000000 ] # b - [ -2.694741610000000, 0.000000000000000, 4.905624200000000 ] # c points: - symbol: K # 1 coordinates: [ 0.642751130000000, 0.236245850000000, 0.781893630000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.357248870000000, 0.736245850000000, 0.218106370000000 ] mass: 39.098300 - symbol: Ca # 3 coordinates: [ 0.006634610000000, 0.489180680000000, 0.497402740000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.993365390000000, 0.989180680000000, 0.502597260000000 ] mass: 40.078000 - symbol: Si # 5 coordinates: [ 0.313242220000000, 0.242880230000000, 0.125243980000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.686757780000000, 0.742880230000000, 0.874756020000000 ] mass: 28.085500 - symbol: H # 7 coordinates: [ 0.023720950000000, 0.998121670000000, 0.023396280000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.976279050000000, 0.498121670000000, 0.976603720000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.647644490000000, 0.235302810000000, 0.288036440000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.352355510000000, 0.735302810000000, 0.711963560000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.181825160000000, 0.240468560000000, 0.792291650000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.818174840000000, 0.740468560000000, 0.207708350000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.185008920000000, 0.412212520000000, 0.216530970000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.814991080000000, 0.912212520000000, 0.783469030000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.179064560000000, 0.062587640000000, 0.204673110000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.820935440000000, 0.562587640000000, 0.795326890000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.179888939407853, 0.000000000000000, 0.098816010040294 ] # a* - [ 0.000000000000000, 0.134393943636919, 0.000000000000000 ] # b* - [ 0.000490680084978, 0.000000000000000, 0.204117195940567 ] # c*unit_cell: lattice: - [ 5.566335870000000, 0.000000000000000, -0.013380990000000 ] # a - [ 0.000000000000000, 7.440811490000000, 0.000000000000000 ] # b - [ -2.694741610000000, 0.000000000000000, 4.905624200000000 ] # c points: - symbol: K # 1 coordinates: [ 0.642751130000000, 0.236245850000000, 0.781893630000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.357248870000000, 0.736245850000000, 0.218106370000000 ] mass: 39.098300 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.006634610000000, 0.489180680000000, 0.497402740000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.993365390000000, 0.989180680000000, 0.502597260000000 ] mass: 40.078000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.313242220000000, 0.242880230000000, 0.125243980000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.686757780000000, 0.742880230000000, 0.874756020000000 ] mass: 28.085500 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.023720950000000, 0.998121670000000, 0.023396280000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.976279050000000, 0.498121670000000, 0.976603720000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.647644490000000, 0.235302810000000, 0.288036440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.352355510000000, 0.735302810000000, 0.711963560000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.181825160000000, 0.240468560000000, 0.792291650000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.818174840000000, 0.740468560000000, 0.207708350000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.185008920000000, 0.412212520000000, 0.216530970000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.814991080000000, 0.912212520000000, 0.783469030000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.179064560000000, 0.062587640000000, 0.204673110000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.820935440000000, 0.562587640000000, 0.795326890000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 11.132671739999999, 0.000000000000000, -0.026761980000000 ] # a - [ 0.000000000000000, 14.881622980000000, 0.000000000000000 ] # b - [ -5.389483220000000, 0.000000000000000, 9.811248400000000 ] # c points: - symbol: K # 1 coordinates: [ 0.321375565000000, 0.118122925000000, 0.390946815000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.821375565000000, 0.118122925000000, 0.390946815000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.321375565000000, 0.618122925000000, 0.390946815000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.821375565000000, 0.618122925000000, 0.390946815000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.321375565000000, 0.118122925000000, 0.890946815000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.821375565000000, 0.118122925000000, 0.890946815000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.321375565000000, 0.618122925000000, 0.890946815000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.821375565000000, 0.618122925000000, 0.890946815000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.178624435000000, 0.368122925000000, 0.109053185000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.678624435000000, 0.368122925000000, 0.109053185000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.178624435000000, 0.868122925000000, 0.109053185000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.678624435000000, 0.868122925000000, 0.109053185000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.178624435000000, 0.368122925000000, 0.609053185000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.678624435000000, 0.368122925000000, 0.609053185000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.178624435000000, 0.868122925000000, 0.609053185000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.678624435000000, 0.868122925000000, 0.609053185000000 ] mass: 39.098300 reduced_to: 9 - symbol: Ca # 17 coordinates: [ 0.003317305000000, 0.244590340000000, 0.248701370000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.503317305000000, 0.244590340000000, 0.248701370000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.003317305000000, 0.744590340000000, 0.248701370000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.503317305000000, 0.744590340000000, 0.248701370000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.003317305000000, 0.244590340000000, 0.748701370000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.503317305000000, 0.244590340000000, 0.748701370000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 23 coordinates: [ 0.003317305000000, 0.744590340000000, 0.748701370000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.503317305000000, 0.744590340000000, 0.748701370000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 25 coordinates: [ 0.496682695000000, 0.494590340000000, 0.251298630000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.996682695000000, 0.494590340000000, 0.251298630000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.496682695000000, 0.994590340000000, 0.251298630000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.996682695000000, 0.994590340000000, 0.251298630000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.496682695000000, 0.494590340000000, 0.751298630000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 30 coordinates: [ 0.996682695000000, 0.494590340000000, 0.751298630000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 31 coordinates: [ 0.496682695000000, 0.994590340000000, 0.751298630000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 32 coordinates: [ 0.996682695000000, 0.994590340000000, 0.751298630000000 ] mass: 40.078000 reduced_to: 25 - symbol: Si # 33 coordinates: [ 0.156621110000000, 0.121440115000000, 0.062621990000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.656621110000000, 0.121440115000000, 0.062621990000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.156621110000000, 0.621440115000000, 0.062621990000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.656621110000000, 0.621440115000000, 0.062621990000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.156621110000000, 0.121440115000000, 0.562621990000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.656621110000000, 0.121440115000000, 0.562621990000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.156621110000000, 0.621440115000000, 0.562621990000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.656621110000000, 0.621440115000000, 0.562621990000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.343378890000000, 0.371440115000000, 0.437378010000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.843378890000000, 0.371440115000000, 0.437378010000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.343378890000000, 0.871440115000000, 0.437378010000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.843378890000000, 0.871440115000000, 0.437378010000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.343378890000000, 0.371440115000000, 0.937378010000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 46 coordinates: [ 0.843378890000000, 0.371440115000000, 0.937378010000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 47 coordinates: [ 0.343378890000000, 0.871440115000000, 0.937378010000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 48 coordinates: [ 0.843378890000000, 0.871440115000000, 0.937378010000000 ] mass: 28.085500 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.011860475000000, 0.499060835000000, 0.011698140000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.511860475000000, 0.499060835000000, 0.011698140000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.011860475000000, 0.999060835000000, 0.011698140000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.511860475000000, 0.999060835000000, 0.011698140000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.011860475000000, 0.499060835000000, 0.511698140000000 ] mass: 1.007940 reduced_to: 49 - 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symbol: O # 99 coordinates: [ 0.092504460000000, 0.706106260000000, 0.108265485000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.592504460000000, 0.706106260000000, 0.108265485000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.092504460000000, 0.206106260000000, 0.608265485000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.592504460000000, 0.206106260000000, 0.608265485000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.092504460000000, 0.706106260000000, 0.608265485000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.592504460000000, 0.706106260000000, 0.608265485000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.407495540000000, 0.456106260000000, 0.391734515000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.907495540000000, 0.456106260000000, 0.391734515000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.407495540000000, 0.956106260000000, 0.391734515000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.907495540000000, 0.956106260000000, 0.391734515000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.407495540000000, 0.456106260000000, 0.891734515000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.907495540000000, 0.456106260000000, 0.891734515000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.407495540000000, 0.956106260000000, 0.891734515000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.907495540000000, 0.956106260000000, 0.891734515000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.089532280000000, 0.031293820000000, 0.102336555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.589532280000000, 0.031293820000000, 0.102336555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.089532280000000, 0.531293820000000, 0.102336555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.589532280000000, 0.531293820000000, 0.102336555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.089532280000000, 0.031293820000000, 0.602336555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.589532280000000, 0.031293820000000, 0.602336555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.089532280000000, 0.531293820000000, 0.602336555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.589532280000000, 0.531293820000000, 0.602336555000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.410467720000000, 0.281293820000000, 0.397663445000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.910467720000000, 0.281293820000000, 0.397663445000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.410467720000000, 0.781293820000000, 0.397663445000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.910467720000000, 0.781293820000000, 0.397663445000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.410467720000000, 0.281293820000000, 0.897663445000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.910467720000000, 0.281293820000000, 0.897663445000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.410467720000000, 0.781293820000000, 0.897663445000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.910467720000000, 0.781293820000000, 0.897663445000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (K) - [ 1.203747140000000, -0.009535640000000, -0.028100980000000 ] - [ -0.009334410000000, 1.137858590000000, -0.004535490000000 ] - [ -0.021886750000000, -0.005253520000000, 1.142408520000000 ]- # 2 (K) - [ 1.203747140000000, 0.009535640000000, -0.028100980000000 ] - [ 0.009334410000000, 1.137858590000000, 0.004535490000000 ] - [ -0.021886750000000, 0.005253520000000, 1.142408520000000 ]- # 3 (Ca) - [ 2.309783900000000, 0.258563700000000, -0.207223610000000 ] - [ 0.038585110000000, 2.554598960000000, -0.065634810000000 ] - [ -0.242714970000000, -0.090330850000000, 2.479823710000000 ]- # 4 (Ca) - [ 2.309783900000000, -0.258563700000000, -0.207223610000000 ] - 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