# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28f7884a-d5e9-431f-a021-bbf8095f0424/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 Li6Ge2O7 / P2_1/c (14) / materials id 27968](https://mdr.nims.go.jp/datasets/85f798b0-985a-476a-a8c9-032236414ecb) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.058057320000000, 0.000000000000000, 0.010946680000000 ] # a - [ 0.000000000000000, 5.284177130000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.873526520000000, 0.832688700000000, 0.243305660000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.740521260000000, 0.647257600000000, 0.515709250000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.259478740000000, 0.147257600000000, 0.984290750000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.259478740000000, 0.352742400000000, 0.484290750000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.740521260000000, 0.852742400000000, 0.015709250000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.992146790000000, 0.194093530000000, 0.543025940000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.007853210000000, 0.694093530000000, 0.956974060000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.007853210000000, 0.805906470000000, 0.456974060000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.992146790000000, 0.305906470000000, 0.043025940000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.823043820000000, 0.014715030000000, 0.621509930000000 ] mass: 6.941000 - 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symbol: Ge # 60 coordinates: [ 0.156612510000000, 0.828022930000000, 0.169768050000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.124012415159099, 0.000000000000000, 0.064024001463809 ] # a* - [ 0.000000000000000, 0.189244223915711, 0.000000000000000 ] # b* - [ -0.000096040396346, 0.000000000000000, 0.070697144594351 ] # c*unit_cell: lattice: - [ 8.058057320000000, 0.000000000000000, 0.010946680000000 ] # a - [ 0.000000000000000, 5.284177130000000, 0.000000000000000 ] # b - [ -7.297452770000000, 0.000000000000000, 14.134929430000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.398676860000000, 0.210418260000000, 0.695358280000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.601323140000000, 0.710418260000000, 0.804641720000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.601323140000000, 0.789581740000000, 0.304641720000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.398676860000000, 0.289581740000000, 0.195358280000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.654135320000000, 0.371466080000000, 0.615613540000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.345864680000000, 0.871466080000000, 0.884386460000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.345864680000000, 0.628533920000000, 0.384386460000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.654135320000000, 0.128533920000000, 0.115613540000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.126473480000000, 0.332688700000000, 0.256694340000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.873526520000000, 0.832688700000000, 0.243305660000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.740521260000000, 0.647257600000000, 0.515709250000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.259478740000000, 0.147257600000000, 0.984290750000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.259478740000000, 0.352742400000000, 0.484290750000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.740521260000000, 0.852742400000000, 0.015709250000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.992146790000000, 0.194093530000000, 0.543025940000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.007853210000000, 0.694093530000000, 0.956974060000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.007853210000000, 0.805906470000000, 0.456974060000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.992146790000000, 0.305906470000000, 0.043025940000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.823043820000000, 0.014715030000000, 0.621509930000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.176956180000000, 0.514715030000000, 0.878490070000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.176956180000000, 0.985284970000000, 0.378490070000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.823043820000000, 0.485284970000000, 0.121509930000000 ] mass: 6.941000 reduced_to: 22 - 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symbol: Ge # 59 coordinates: [ 0.843387490000000, 0.328022930000000, 0.330231950000000 ] mass: 72.640000 reduced_to: 59 - symbol: Ge # 60 coordinates: [ 0.156612510000000, 0.828022930000000, 0.169768050000000 ] mass: 72.640000 reduced_to: 60supercell: lattice: - [ 8.058057320000000, 0.000000000000000, 0.010946680000000 ] # a - [ 0.000000000000000, 10.568354260000000, 0.000000000000000 ] # b - [ -7.297452770000000, 0.000000000000000, 14.134929430000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.398676860000000, 0.105209130000000, 0.695358280000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.398676860000000, 0.605209130000000, 0.695358280000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.601323140000000, 0.355209130000000, 0.804641720000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.601323140000000, 0.855209130000000, 0.804641720000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.601323140000000, 0.394790870000000, 0.304641720000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.601323140000000, 0.894790870000000, 0.304641720000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.398676860000000, 0.144790870000000, 0.195358280000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.398676860000000, 0.644790870000000, 0.195358280000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.654135320000000, 0.185733040000000, 0.615613540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.654135320000000, 0.685733040000000, 0.615613540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.345864680000000, 0.435733040000000, 0.884386460000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.345864680000000, 0.935733040000000, 0.884386460000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.345864680000000, 0.314266960000000, 0.384386460000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.345864680000000, 0.814266960000000, 0.384386460000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.654135320000000, 0.064266960000000, 0.115613540000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.654135320000000, 0.564266960000000, 0.115613540000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.126473480000000, 0.166344350000000, 0.256694340000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.126473480000000, 0.666344350000000, 0.256694340000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.873526520000000, 0.416344350000000, 0.243305660000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.873526520000000, 0.916344350000000, 0.243305660000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.740521260000000, 0.323628800000000, 0.515709250000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.740521260000000, 0.823628800000000, 0.515709250000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.259478740000000, 0.073628800000000, 0.984290750000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.259478740000000, 0.573628800000000, 0.984290750000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.259478740000000, 0.176371200000000, 0.484290750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.259478740000000, 0.676371200000000, 0.484290750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.740521260000000, 0.426371200000000, 0.015709250000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.740521260000000, 0.926371200000000, 0.015709250000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.992146790000000, 0.097046765000000, 0.543025940000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.992146790000000, 0.597046765000000, 0.543025940000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.007853210000000, 0.347046765000000, 0.956974060000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.007853210000000, 0.847046765000000, 0.956974060000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.007853210000000, 0.402953235000000, 0.456974060000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.007853210000000, 0.902953235000000, 0.456974060000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.992146790000000, 0.152953235000000, 0.043025940000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.992146790000000, 0.652953235000000, 0.043025940000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.823043820000000, 0.007357515000000, 0.621509930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.823043820000000, 0.507357515000000, 0.621509930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.176956180000000, 0.257357515000000, 0.878490070000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.176956180000000, 0.757357515000000, 0.878490070000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 41 coordinates: [ 0.176956180000000, 0.492642485000000, 0.378490070000000 ] mass: 6.941000 reduced_to: 41 - 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