# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2902d68e-6167-44f5-b631-7e8af0b495b5/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 Mg10Si3(H2O9)2 / Pnnm (58) / materials id 695890](https://mdr.nims.go.jp/datasets/afdb2c1e-85d2-4f03-b7ba-f2f1dcf2242b) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.114223130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.987412810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.748464719999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.334126010000000, 0.674479390000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.665873990000000, 0.325520610000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.834126010000000, 0.825520610000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.165873990000000, 0.174479390000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.343285650000000, 0.822940050000000, 0.323937090000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.656714350000000, 0.177059950000000, 0.323937090000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.843285650000000, 0.677059950000000, 0.176062910000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.156714350000000, 0.322940050000000, 0.176062910000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.656714350000000, 0.177059950000000, 0.676062910000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.343285650000000, 0.822940050000000, 0.676062910000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.156714350000000, 0.322940050000000, 0.823937090000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.843285650000000, 0.677059950000000, 0.823937090000000 ] mass: 24.305000 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322147870000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.177852130000000 ] mass: 24.305000 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677852130000000 ] mass: 24.305000 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.822147870000000 ] mass: 24.305000 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.341034290000000 ] mass: 24.305000 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.158965710000000 ] mass: 24.305000 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.658965710000000 ] mass: 24.305000 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.841034290000000 ] mass: 24.305000 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.015588000000000, 0.876380760000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.984412000000000, 0.123619240000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.515588000000000, 0.623619240000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.484412000000000, 0.376380760000000, 0.500000000000000 ] mass: 28.085500 - symbol: H # 27 coordinates: [ 0.582753820000000, 0.811143630000000, 0.100517540000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.417246180000000, 0.188856370000000, 0.100517540000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.082753820000000, 0.688856370000000, 0.399482460000000 ] mass: 1.007940 - 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symbol: O # 60 coordinates: [ 0.478829550000000, 0.246112210000000, 0.157766750000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.021170450000000, 0.746112210000000, 0.342233250000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.978829550000000, 0.253887790000000, 0.342233250000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.478829550000000, 0.246112210000000, 0.842233250000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.521170450000000, 0.753887790000000, 0.842233250000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.978829550000000, 0.253887790000000, 0.657766750000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.021170450000000, 0.746112210000000, 0.657766750000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.303793070000000, 0.420856160000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.696206930000000, 0.579143840000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.803793070000000, 0.079143840000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.196206930000000, 0.920856160000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.195533119025255, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.071492849577234, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114305770441514 ] # c*unit_cell: lattice: - [ 5.114223130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.987412810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.748464719999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.334126010000000, 0.674479390000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.665873990000000, 0.325520610000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.834126010000000, 0.825520610000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.165873990000000, 0.174479390000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.343285650000000, 0.822940050000000, 0.323937090000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.656714350000000, 0.177059950000000, 0.323937090000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.843285650000000, 0.677059950000000, 0.176062910000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.156714350000000, 0.322940050000000, 0.176062910000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.656714350000000, 0.177059950000000, 0.676062910000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.343285650000000, 0.822940050000000, 0.676062910000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.156714350000000, 0.322940050000000, 0.823937090000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.843285650000000, 0.677059950000000, 0.823937090000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322147870000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.177852130000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677852130000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.822147870000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.341034290000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.158965710000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.658965710000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.841034290000000 ] mass: 24.305000 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.015588000000000, 0.876380760000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.984412000000000, 0.123619240000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.515588000000000, 0.623619240000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.484412000000000, 0.376380760000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.582753820000000, 0.811143630000000, 0.100517540000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.417246180000000, 0.188856370000000, 0.100517540000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.082753820000000, 0.688856370000000, 0.399482460000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.917246180000000, 0.311143630000000, 0.399482460000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.417246180000000, 0.188856370000000, 0.899482460000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.582753820000000, 0.811143630000000, 0.899482460000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.917246180000000, 0.311143630000000, 0.600517540000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.082753820000000, 0.688856370000000, 0.600517540000000 ] mass: 1.007940 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.168402080000000, 0.914121050000000, 0.156769610000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.831597920000000, 0.085878950000000, 0.156769610000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.668402080000000, 0.585878950000000, 0.343230390000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.331597920000000, 0.414121050000000, 0.343230390000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.831597920000000, 0.085878950000000, 0.843230390000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.168402080000000, 0.914121050000000, 0.843230390000000 ] mass: 15.999400 reduced_to: 40 - 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symbol: O # 59 coordinates: [ 0.521170450000000, 0.753887790000000, 0.157766750000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.478829550000000, 0.246112210000000, 0.157766750000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.021170450000000, 0.746112210000000, 0.342233250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.978829550000000, 0.253887790000000, 0.342233250000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.478829550000000, 0.246112210000000, 0.842233250000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.521170450000000, 0.753887790000000, 0.842233250000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.978829550000000, 0.253887790000000, 0.657766750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.021170450000000, 0.746112210000000, 0.657766750000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.303793070000000, 0.420856160000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.696206930000000, 0.579143840000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.803793070000000, 0.079143840000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.196206930000000, 0.920856160000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 70supercell: lattice: - [ 10.228446260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.987412810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.748464719999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.167063005000000, 0.674479390000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.667063005000000, 0.674479390000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.332936995000000, 0.325520610000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.832936995000000, 0.325520610000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 5 coordinates: [ 0.417063005000000, 0.825520610000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.917063005000000, 0.825520610000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.082936995000000, 0.174479390000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.582936995000000, 0.174479390000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.171642825000000, 0.822940050000000, 0.323937090000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.671642825000000, 0.822940050000000, 0.323937090000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.328357175000000, 0.177059950000000, 0.323937090000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.828357175000000, 0.177059950000000, 0.323937090000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 13 coordinates: [ 0.421642825000000, 0.677059950000000, 0.176062910000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.921642825000000, 0.677059950000000, 0.176062910000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.078357175000000, 0.322940050000000, 0.176062910000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.578357175000000, 0.322940050000000, 0.176062910000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 17 coordinates: [ 0.328357175000000, 0.177059950000000, 0.676062910000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.828357175000000, 0.177059950000000, 0.676062910000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.171642825000000, 0.822940050000000, 0.676062910000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.671642825000000, 0.822940050000000, 0.676062910000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.078357175000000, 0.322940050000000, 0.823937090000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.578357175000000, 0.322940050000000, 0.823937090000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.421642825000000, 0.677059950000000, 0.823937090000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.921642825000000, 0.677059950000000, 0.823937090000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322147870000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.322147870000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.177852130000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.177852130000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677852130000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.677852130000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.822147870000000 ] mass: 24.305000 reduced_to: 31 - 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