# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1092698a-c000-4025-987a-ad57185dd1e4/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 Na2ThF6 / P321 (150) / materials id 4829](https://mdr.nims.go.jp/datasets/076575b6-a45d-4161-a1bf-b20f7857c7cb) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 5.980178490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.990089240000000, 5.178986490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.809916320000000 ] # c points: - symbol: F # 1 coordinates: [ 0.251616890000000, 0.251616890000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.748383110000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.748383110000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.378279930000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.378279930000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.621720070000000, 0.621720070000000, 0.000000000000000 ] mass: 18.998403 - symbol: Na # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.415554180000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.584445820000000 ] mass: 22.989769 - symbol: Th # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.167219089141267, 0.096543985995975, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193087972314830, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.262472956361414 ] # c*unit_cell: lattice: - [ 5.980178490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.990089240000000, 5.178986490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.809916320000000 ] # c points: - symbol: F # 1 coordinates: [ 0.251616890000000, 0.251616890000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.748383110000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.748383110000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.378279930000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.378279930000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.621720070000000, 0.621720070000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.415554180000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.584445820000000 ] mass: 22.989769 reduced_to: 8 - symbol: Th # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 9supercell: lattice: - [ 11.960356980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.980178480000000, 10.357972980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.239665280000001 ] # c points: - symbol: F # 1 coordinates: [ 0.125808445000000, 0.125808445000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.625808445000000, 0.125808445000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.125808445000000, 0.625808445000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.625808445000000, 0.625808445000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.125808445000000, 0.125808445000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.625808445000000, 0.125808445000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.125808445000000, 0.625808445000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.625808445000000, 0.625808445000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.125808445000000, 0.125808445000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.625808445000000, 0.125808445000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.125808445000000, 0.625808445000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.625808445000000, 0.625808445000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 94 coordinates: [ 0.810860035000000, 0.310860035000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 95 coordinates: [ 0.310860035000000, 0.810860035000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 96 coordinates: [ 0.810860035000000, 0.810860035000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 81 - symbol: Na # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.103888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.103888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.103888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.103888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.353888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.353888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.353888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.353888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.603888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.603888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.603888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.603888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.853888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.853888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.853888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.853888545000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.146111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.146111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.146111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.146111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.396111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.396111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.396111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.396111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 121 coordinates: [ 0.166666665000000, 0.333333335000000, 0.646111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 122 coordinates: [ 0.666666665000000, 0.333333335000000, 0.646111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 123 coordinates: [ 0.166666665000000, 0.833333335000000, 0.646111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 124 coordinates: [ 0.666666665000000, 0.833333335000000, 0.646111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 125 coordinates: [ 0.166666665000000, 0.333333335000000, 0.896111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 126 coordinates: [ 0.666666665000000, 0.333333335000000, 0.896111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 127 coordinates: [ 0.166666665000000, 0.833333335000000, 0.896111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 128 coordinates: [ 0.666666665000000, 0.833333335000000, 0.896111455000000 ] mass: 22.989769 reduced_to: 113 - symbol: Th # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129 - symbol: Th # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 129born_effective_charge:- # 1 (F) - [ -0.812805400000000, -0.242058690000000, 0.010241750000000 ] - [ -0.242058690000000, -1.092310700000000, -0.005913080000000 ] - 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