# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ae1f88d-6a9b-430d-b2b1-54b86cf1c4a9/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 Mg7P2(HO2)8 / P2_1/c (14) / materials id 699232](https://mdr.nims.go.jp/datasets/d89eae95-f0ba-469d-9c66-d9cf5b0956c1) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.230339450000000, 0.000000000000000, -0.022118740000000 ] # a - [ 0.000000000000000, 11.626571170000000, 0.000000000000000 ] # b - 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symbol: Mg # 9 coordinates: [ 0.244818350000000, 0.929989480000000, 0.995787580000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.244818350000000, 0.570010520000000, 0.495787580000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.246983650000000, 0.290909380000000, 0.503314230000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.246983650000000, 0.209090620000000, 0.003314230000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.753016350000000, 0.709090620000000, 0.496685770000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.753016350000000, 0.790909380000000, 0.996685770000000 ] mass: 24.305000 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.821905290000000, 0.920302170000000, 0.288928500000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.821905290000000, 0.579697830000000, 0.788928500000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.178094710000000, 0.079697830000000, 0.711071500000000 ] mass: 30.973762 reduced_to: 17 - 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symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 5 coordinates: [ 0.274127250000000, 0.323164810000000, 0.787729530000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.774127250000000, 0.323164810000000, 0.787729530000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.274127250000000, 0.176835190000000, 0.287729530000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.774127250000000, 0.176835190000000, 0.287729530000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.225872750000000, 0.676835190000000, 0.212270470000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.725872750000000, 0.676835190000000, 0.212270470000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.225872750000000, 0.823164810000000, 0.712270470000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.725872750000000, 0.823164810000000, 0.712270470000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 13 coordinates: [ 0.377590825000000, 0.070010520000000, 0.004212420000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.877590825000000, 0.070010520000000, 0.004212420000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.377590825000000, 0.429989480000000, 0.504212420000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.877590825000000, 0.429989480000000, 0.504212420000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 17 coordinates: [ 0.122409175000000, 0.929989480000000, 0.995787580000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.622409175000000, 0.929989480000000, 0.995787580000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.122409175000000, 0.570010520000000, 0.495787580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.622409175000000, 0.570010520000000, 0.495787580000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.123491825000000, 0.290909380000000, 0.503314230000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.623491825000000, 0.290909380000000, 0.503314230000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.123491825000000, 0.209090620000000, 0.003314230000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.623491825000000, 0.209090620000000, 0.003314230000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 25 coordinates: [ 0.376508175000000, 0.709090620000000, 0.496685770000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.876508175000000, 0.709090620000000, 0.496685770000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.376508175000000, 0.790909380000000, 0.996685770000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 28 coordinates: [ 0.876508175000000, 0.790909380000000, 0.996685770000000 ] mass: 24.305000 reduced_to: 27 - symbol: P # 29 coordinates: [ 0.410952645000000, 0.920302170000000, 0.288928500000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.910952645000000, 0.920302170000000, 0.288928500000000 ] mass: 30.973762 reduced_to: 29 - 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