# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f2b775f-469c-48fa-81ad-09e61510db3f/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 KLi3Zr2(Si2O5)6 / P6/mcc (192) / materials id 16055](https://mdr.nims.go.jp/datasets/9436239f-3f48-4911-850a-d9fdc232b252) ## 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: - [ 10.172744310000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.086372160000000, 8.809855010000000, 0.000000000000000 ] # b - 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symbol: Si # 70 coordinates: [ 0.111946870000000, 0.351818500000000, 0.390157460000000 ] mass: 28.085500 - symbol: Si # 71 coordinates: [ 0.648181500000000, 0.888053130000000, 0.109842540000000 ] mass: 28.085500 - symbol: Si # 72 coordinates: [ 0.239871630000000, 0.888053130000000, 0.390157460000000 ] mass: 28.085500 - symbol: Si # 73 coordinates: [ 0.648181500000000, 0.760128370000000, 0.390157460000000 ] mass: 28.085500 - symbol: Si # 74 coordinates: [ 0.888053130000000, 0.239871630000000, 0.109842540000000 ] mass: 28.085500 - symbol: Si # 75 coordinates: [ 0.760128370000000, 0.648181500000000, 0.109842540000000 ] mass: 28.085500 - symbol: Si # 76 coordinates: [ 0.239871630000000, 0.351818500000000, 0.109842540000000 ] mass: 28.085500 - symbol: Si # 77 coordinates: [ 0.111946870000000, 0.760128370000000, 0.109842540000000 ] mass: 28.085500 - symbol: Si # 78 coordinates: [ 0.351818500000000, 0.111946870000000, 0.109842540000000 ] mass: 28.085500 - symbol: Si # 79 coordinates: [ 0.239871630000000, 0.888053130000000, 0.609842540000000 ] mass: 28.085500 - symbol: Si # 80 coordinates: [ 0.648181500000000, 0.760128370000000, 0.609842540000000 ] mass: 28.085500 - symbol: Si # 81 coordinates: [ 0.111946870000000, 0.351818500000000, 0.609842540000000 ] mass: 28.085500 - symbol: Si # 82 coordinates: [ 0.648181500000000, 0.888053130000000, 0.890157460000000 ] mass: 28.085500 - symbol: Si # 83 coordinates: [ 0.351818500000000, 0.111946870000000, 0.890157460000000 ] mass: 28.085500 - symbol: Si # 84 coordinates: [ 0.760128370000000, 0.111946870000000, 0.609842540000000 ] mass: 28.085500 - symbol: Si # 85 coordinates: [ 0.351818500000000, 0.239871630000000, 0.609842540000000 ] mass: 28.085500 - symbol: Si # 86 coordinates: [ 0.111946870000000, 0.760128370000000, 0.890157460000000 ] mass: 28.085500 - symbol: Si # 87 coordinates: [ 0.239871630000000, 0.351818500000000, 0.890157460000000 ] mass: 28.085500 - symbol: Si # 88 coordinates: [ 0.760128370000000, 0.648181500000000, 0.890157460000000 ] mass: 28.085500 - symbol: Si # 89 coordinates: [ 0.888053130000000, 0.239871630000000, 0.890157460000000 ] mass: 28.085500 - symbol: Si # 90 coordinates: [ 0.888053130000000, 0.648181500000000, 0.609842540000000 ] mass: 28.085500 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 92 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: Zr # 93 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 91.224000 - symbol: Zr # 94 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 91.224000 - symbol: Zr # 95 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 91.224000 - symbol: Zr # 96 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.098301890770712, 0.056754623081079, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113509246050577, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069555474447535 ] # c*unit_cell: lattice: - 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symbol: O # 62 coordinates: [ 0.217784410000000, 0.939860850000000, 0.135505090000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.060139150000000, 0.277923560000000, 0.135505090000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.939860850000000, 0.722076440000000, 0.135505090000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.782215590000000, 0.060139150000000, 0.135505090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500491360000000, 0.843513380000000, 0.827795850000000 ] mass: 15.999400 reduced_to: 66 - symbol: Si # 67 coordinates: [ 0.760128370000000, 0.111946870000000, 0.390157460000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 68 coordinates: [ 0.351818500000000, 0.239871630000000, 0.390157460000000 ] mass: 28.085500 reduced_to: 68 - symbol: Si # 69 coordinates: [ 0.888053130000000, 0.648181500000000, 0.390157460000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.111946870000000, 0.351818500000000, 0.390157460000000 ] mass: 28.085500 reduced_to: 70 - 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