# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8011130b-4874-4c66-85fb-50b5c0820516/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 KLi3Si12(SnO15)2 / P6/mcc (192) / materials id 6844](https://mdr.nims.go.jp/datasets/a73e8355-6557-4dfb-a3cb-0e2e75df1602) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6/mcc" number: 192 Hall_symbol: "-P 6 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.093785649999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.046892830000000, 8.741474800000001, 0.000000000000000 ] # b - 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symbol: Si # 70 coordinates: [ 0.238264400000000, 0.355559870000000, 0.110310860000000 ] mass: 28.085500 - symbol: Si # 71 coordinates: [ 0.644440130000000, 0.761735600000000, 0.389689140000000 ] mass: 28.085500 - symbol: Si # 72 coordinates: [ 0.117295480000000, 0.761735600000000, 0.110310860000000 ] mass: 28.085500 - symbol: Si # 73 coordinates: [ 0.644440130000000, 0.882704520000000, 0.110310860000000 ] mass: 28.085500 - symbol: Si # 74 coordinates: [ 0.761735600000000, 0.117295480000000, 0.389689140000000 ] mass: 28.085500 - symbol: Si # 75 coordinates: [ 0.882704520000000, 0.644440130000000, 0.389689140000000 ] mass: 28.085500 - symbol: Si # 76 coordinates: [ 0.117295480000000, 0.355559870000000, 0.389689140000000 ] mass: 28.085500 - symbol: Si # 77 coordinates: [ 0.238264400000000, 0.882704520000000, 0.389689140000000 ] mass: 28.085500 - symbol: Si # 78 coordinates: [ 0.355559870000000, 0.238264400000000, 0.389689140000000 ] mass: 28.085500 - symbol: Si # 79 coordinates: [ 0.117295480000000, 0.761735600000000, 0.889689140000000 ] mass: 28.085500 - symbol: Si # 80 coordinates: [ 0.644440130000000, 0.882704520000000, 0.889689140000000 ] mass: 28.085500 - symbol: Si # 81 coordinates: [ 0.238264400000000, 0.355559870000000, 0.889689140000000 ] mass: 28.085500 - symbol: Si # 82 coordinates: [ 0.644440130000000, 0.761735600000000, 0.610310860000000 ] mass: 28.085500 - symbol: Si # 83 coordinates: [ 0.355559870000000, 0.238264400000000, 0.610310860000000 ] mass: 28.085500 - symbol: Si # 84 coordinates: [ 0.882704520000000, 0.238264400000000, 0.889689140000000 ] mass: 28.085500 - symbol: Si # 85 coordinates: [ 0.355559870000000, 0.117295480000000, 0.889689140000000 ] mass: 28.085500 - symbol: Si # 86 coordinates: [ 0.238264400000000, 0.882704520000000, 0.610310860000000 ] mass: 28.085500 - symbol: Si # 87 coordinates: [ 0.117295480000000, 0.355559870000000, 0.610310860000000 ] mass: 28.085500 - symbol: Si # 88 coordinates: [ 0.882704520000000, 0.644440130000000, 0.610310860000000 ] mass: 28.085500 - symbol: Si # 89 coordinates: [ 0.761735600000000, 0.117295480000000, 0.610310860000000 ] mass: 28.085500 - symbol: Si # 90 coordinates: [ 0.761735600000000, 0.644440130000000, 0.889689140000000 ] mass: 28.085500 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 92 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: Sn # 93 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 118.710000 - symbol: Sn # 94 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 118.710000 - symbol: Sn # 95 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 118.710000 - symbol: Sn # 96 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.099070857523114, 0.057198586272348, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114397172431361, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069787146975515 ] # c*unit_cell: lattice: - [ 10.093785649999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.046892830000000, 8.741474800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.329286170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.720707560000000, 0.777879360000000, 0.863794660000000 ] mass: 15.999400 reduced_to: 7 - 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symbol: O # 53 coordinates: [ 0.222120640000000, 0.942828200000000, 0.863794660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.279292440000000, 0.057171800000000, 0.636205340000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.942828200000000, 0.222120640000000, 0.636205340000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.279292440000000, 0.222120640000000, 0.863794660000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.777879360000000, 0.720707560000000, 0.636205340000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.222120640000000, 0.279292440000000, 0.636205340000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.720707560000000, 0.942828200000000, 0.636205340000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.057171800000000, 0.777879360000000, 0.636205340000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.279292440000000, 0.222120640000000, 0.136205340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.222120640000000, 0.942828200000000, 0.136205340000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.057171800000000, 0.279292440000000, 0.136205340000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.942828200000000, 0.720707560000000, 0.136205340000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.777879360000000, 0.057171800000000, 0.136205340000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.496385600000000, 0.842475830000000, 0.827579290000000 ] mass: 15.999400 reduced_to: 66 - symbol: Si # 67 coordinates: [ 0.882704520000000, 0.238264400000000, 0.110310860000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 68 coordinates: [ 0.355559870000000, 0.117295480000000, 0.110310860000000 ] mass: 28.085500 reduced_to: 68 - symbol: Si # 69 coordinates: [ 0.761735600000000, 0.644440130000000, 0.110310860000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.238264400000000, 0.355559870000000, 0.110310860000000 ] mass: 28.085500 reduced_to: 70 - 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