# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c0b1760-7100-489b-9f78-78c8afdaef01/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 NaSiBO4 / P6_3 (173) / materials id 556740](https://mdr.nims.go.jp/datasets/cab01b62-efcf-4d15-983c-73f3d41363f5) ## 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_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.932765240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.966382630000000, 12.066128640000001, 0.000000000000000 ] # b - 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symbol: Na # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.974905930000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.474905930000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.674341930000000, 0.688232330000000, 0.497972950000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.447653530000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.977126850000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.688232330000000, 0.013890400000000, 0.997972950000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.325658070000000, 0.311767670000000, 0.997972950000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.012079000000000, 0.666210680000000, 0.431955980000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.654131680000000, 0.987921000000000, 0.431955980000000 ] mass: 22.989769 - symbol: Si # 19 coordinates: [ 0.550815940000000, 0.788032070000000, 0.760026680000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.237216130000000, 0.449184060000000, 0.760026680000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.878749590000000, 0.095992820000000, 0.666558300000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.211967930000000, 0.762783870000000, 0.760026680000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.430834510000000, 0.885416490000000, 0.253690040000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.545418020000000, 0.430834510000000, 0.753690040000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.788032070000000, 0.237216130000000, 0.260026680000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.904007180000000, 0.782756780000000, 0.666558300000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.449184060000000, 0.211967930000000, 0.260026680000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.114583510000000, 0.545418020000000, 0.253690040000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.095992820000000, 0.217243220000000, 0.166558300000000 ] mass: 28.085500 - 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symbol: O # 120 coordinates: [ 0.118750370000000, 0.511404330000000, 0.454757180000000 ] mass: 15.999400 - symbol: O # 121 coordinates: [ 0.881249630000000, 0.488595670000000, 0.954757180000000 ] mass: 15.999400 - symbol: O # 122 coordinates: [ 0.796406010000000, 0.662202090000000, 0.712705320000000 ] mass: 15.999400 - symbol: O # 123 coordinates: [ 0.137501090000000, 0.463756510000000, 0.129708220000000 ] mass: 15.999400 - symbol: O # 124 coordinates: [ 0.134203930000000, 0.796406010000000, 0.212705320000000 ] mass: 15.999400 - symbol: O # 125 coordinates: [ 0.463756510000000, 0.326255410000000, 0.629708220000000 ] mass: 15.999400 - symbol: O # 126 coordinates: [ 0.798958630000000, 0.993222160000000, 0.794624680000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.071773261285496, 0.041438311792914, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.082876623466862, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.129432731620669 ] # c*unit_cell: lattice: - [ 13.932765240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.966382630000000, 12.066128640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.726020980000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.311767670000000, 0.986109600000000, 0.497972950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.013890400000000, 0.325658070000000, 0.497972950000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.987921000000000, 0.333789320000000, 0.931955980000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.666210680000000, 0.654131680000000, 0.931955980000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.333789320000000, 0.345868320000000, 0.431955980000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.477126850000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.947653530000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.986109600000000, 0.674341930000000, 0.997972950000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.345868320000000, 0.012079000000000, 0.931955980000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.974905930000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.474905930000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.674341930000000, 0.688232330000000, 0.497972950000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.447653530000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.977126850000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.688232330000000, 0.013890400000000, 0.997972950000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.325658070000000, 0.311767670000000, 0.997972950000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.012079000000000, 0.666210680000000, 0.431955980000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.654131680000000, 0.987921000000000, 0.431955980000000 ] mass: 22.989769 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.550815940000000, 0.788032070000000, 0.760026680000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.237216130000000, 0.449184060000000, 0.760026680000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.878749590000000, 0.095992820000000, 0.666558300000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.211967930000000, 0.762783870000000, 0.760026680000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.430834510000000, 0.885416490000000, 0.253690040000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.545418020000000, 0.430834510000000, 0.753690040000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.788032070000000, 0.237216130000000, 0.260026680000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.904007180000000, 0.782756780000000, 0.666558300000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.449184060000000, 0.211967930000000, 0.260026680000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.114583510000000, 0.545418020000000, 0.253690040000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.095992820000000, 0.217243220000000, 0.166558300000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.885416490000000, 0.454581980000000, 0.753690040000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.121250410000000, 0.904007180000000, 0.166558300000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.782756780000000, 0.878749590000000, 0.166558300000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.569165490000000, 0.114583510000000, 0.753690040000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.217243220000000, 0.121250410000000, 0.666558300000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.454581980000000, 0.569165490000000, 0.253690040000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.762783870000000, 0.550815940000000, 0.260026680000000 ] mass: 28.085500 reduced_to: 36 - symbol: B # 37 coordinates: [ 0.567108400000000, 0.113275330000000, 0.134696950000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.552624900000000, 0.786887860000000, 0.135465440000000 ] mass: 10.811000 reduced_to: 38 - symbol: B # 39 coordinates: [ 0.218656770000000, 0.120186450000000, 0.289854480000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 40 coordinates: [ 0.098470310000000, 0.218656770000000, 0.789854480000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 41 coordinates: [ 0.879813550000000, 0.098470310000000, 0.289854480000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.546166920000000, 0.432891600000000, 0.134696950000000 ] mass: 10.811000 reduced_to: 42 - symbol: B # 43 coordinates: [ 0.786887860000000, 0.234262960000000, 0.635465440000000 ] mass: 10.811000 reduced_to: 43 - 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