# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/333c25b4-728f-4db3-b119-9d148450232f/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 Mg3H4O5 / P-3m1 (164) / materials id 30245](https://mdr.nims.go.jp/datasets/91d8c7d2-f83d-4c19-93e7-fd7000d00915) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.092402750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.546201370000000, 2.678099340000000, 0.000000000000000 ] # b - 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symbol: Mg # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897640590000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102359410000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.323373144070577, 0.186699571190341, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.373399143588154, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084462526076918 ] # c*unit_cell: lattice: - [ 3.092402750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.546201370000000, 2.678099340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.839570119999999 ] # c points: - symbol: H # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726296990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.273703010000000 ] mass: 1.007940 reduced_to: 2 - 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symbol: Mg # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 12supercell: lattice: - [ 9.277208250000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.638604109999999, 8.034298020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.839570119999999 ] # c points: - symbol: H # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.726296990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.726296990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.726296990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.726296990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.726296990000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.726296990000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: O # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.411234920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.411234920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.411234920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.588765080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.588765080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.588765080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.588765080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.588765080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.588765080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.588765080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.588765080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.588765080000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.191264060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.191264060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.191264060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.191264060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.191264060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.191264060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.191264060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.191264060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.191264060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.808735940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.808735940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.808735940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.808735940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.808735940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.808735940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.808735940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.808735940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.808735940000000 ] mass: 15.999400 reduced_to: 73 - symbol: Mg # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.897640590000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.897640590000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.897640590000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.897640590000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.897640590000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.897640590000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.897640590000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.897640590000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.897640590000000 ] mass: 24.305000 reduced_to: 82 - symbol: Mg # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.102359410000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.102359410000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.102359410000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.102359410000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.102359410000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.102359410000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.102359410000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.102359410000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.102359410000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 100 - symbol: Mg # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 100born_effective_charge:- # 1 (H) - [ 0.448928060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.448928060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.361030500000000 ]- # 2 (H) - [ 0.448928060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.448928060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.361030500000000 ]- # 3 (H) - [ 0.461008750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.461008750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.369908480000000 ]- # 4 (H) - [ 0.461008750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.461008750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.369908480000000 ]- # 5 (O) - [ -1.470495890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.470495890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.412112130000000 ]- # 6 (O) - [ -1.470495890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.470495890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.412112130000000 ]- # 7 (O) - [ -1.466653330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.466653330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.421772520000000 ]- # 8 (O) - [ -2.020857930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.020857930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.698131070000000 ]- # 9 (O) - [ -1.466653330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.466653330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.421772520000000 ]- # 10 (Mg) - [ 2.020134670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.020134670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.924389160000000 ]- # 11 (Mg) - [ 2.020134670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.020134670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.924389160000000 ]- # 12 (Mg) - [ 2.035013430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.035013430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.055244090000000 ]dielectric_constant: - [ 2.848594420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.848594420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.832014760000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0171889900000000, -0.0000796500000000, 0.0025578600000000 ] - 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