# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9ce9c3b-ce91-498f-8e7f-22d628a9a4f9/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 Mg(HO)2 / C2 (5) / materials id 626143](https://mdr.nims.go.jp/datasets/fd71244d-b8f1-48b8-908c-21e598d29d8b) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.723450395000000, -1.573967535000000, 0.124178975000000 ] # a - [ 2.723450395000000, 1.573967535000000, 0.124178975000000 ] # b - [ -0.207281660000000, 0.000000000000000, 4.547104540000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.061433100000000, 0.938566900000000, 0.000000000000000 ] mass: 24.305000 - symbol: H # 2 coordinates: [ 0.394854600000000, 0.271810220000000, 0.556552570000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.728189780000000, 0.605145400000000, 0.443447430000000 ] mass: 1.007940 - symbol: O # 4 coordinates: [ 0.394783730000000, 0.271875210000000, 0.771272960000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.728124790000000, 0.605216270000000, 0.228727040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.183209834027258, -0.317668559790212, 0.008351696819685 ] # a* - [ 0.183209834027258, 0.317668559790212, 0.008351696819685 ] # b* - [ -0.010006723707049, 0.000000000000000, 0.219464008561994 ] # c*unit_cell: lattice: - [ 5.446900790000000, 0.000000000000000, 0.248357950000000 ] # a - [ 0.000000000000000, 3.147935070000000, 0.000000000000000 ] # b - [ -0.207281660000000, 0.000000000000000, 4.547104540000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.438566900000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.938566900000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.333332410000000, 0.938477810000000, 0.556552570000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.166667590000000, 0.438477810000000, 0.443447430000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.833332410000000, 0.438477810000000, 0.556552570000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 6 coordinates: [ 0.666667590000000, 0.938477810000000, 0.443447430000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.333329470000000, 0.938545740000000, 0.771272960000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.166670530000000, 0.438545740000000, 0.228727040000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.833329470000000, 0.438545740000000, 0.771272960000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.666670530000000, 0.938545740000000, 0.228727040000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 10.893801580000000, 0.000000000000000, 0.496715900000000 ] # a - [ 0.000000000000000, 9.443805210000001, 0.000000000000000 ] # b - [ -0.414563320000000, 0.000000000000000, 9.094209080000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.146188966666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.146188966666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.479522300000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.479522300000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.250000000000000, 0.812855633333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.812855633333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.250000000000000, 0.146188966666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.146188966666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.250000000000000, 0.479522300000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.750000000000000, 0.479522300000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.250000000000000, 0.812855633333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.750000000000000, 0.812855633333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.312855633333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.312855633333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - 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symbol: O # 87 coordinates: [ 0.083335265000000, 0.479515246666667, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.583335265000000, 0.479515246666667, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.083335265000000, 0.812848580000000, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.583335265000000, 0.812848580000000, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.083335265000000, 0.146181913333333, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 92 coordinates: [ 0.583335265000000, 0.146181913333333, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 93 coordinates: [ 0.083335265000000, 0.479515246666667, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 94 coordinates: [ 0.583335265000000, 0.479515246666667, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 95 coordinates: [ 0.083335265000000, 0.812848580000000, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 96 coordinates: [ 0.583335265000000, 0.812848580000000, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.416664735000000, 0.146181913333333, 0.385636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.916664735000000, 0.146181913333333, 0.385636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.416664735000000, 0.479515246666667, 0.385636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.916664735000000, 0.479515246666667, 0.385636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.416664735000000, 0.812848580000000, 0.385636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.916664735000000, 0.812848580000000, 0.385636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.416664735000000, 0.146181913333333, 0.885636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.916664735000000, 0.146181913333333, 0.885636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.416664735000000, 0.479515246666667, 0.885636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.916664735000000, 0.479515246666667, 0.885636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.416664735000000, 0.812848580000000, 0.885636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.916664735000000, 0.812848580000000, 0.885636480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.333335265000000, 0.312848580000000, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.833335265000000, 0.312848580000000, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.333335265000000, 0.646181913333333, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.833335265000000, 0.646181913333333, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 113 coordinates: [ 0.333335265000000, 0.979515246666667, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 114 coordinates: [ 0.833335265000000, 0.979515246666667, 0.114363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 115 coordinates: [ 0.333335265000000, 0.312848580000000, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.833335265000000, 0.312848580000000, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.333335265000000, 0.646181913333333, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.833335265000000, 0.646181913333333, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.333335265000000, 0.979515246666667, 0.614363520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 120 coordinates: [ 0.833335265000000, 0.979515246666667, 0.614363520000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Mg) - [ 2.055646500000000, -0.000000000000000, 0.002102290000000 ] - [ 0.000000000000000, 2.056030390000000, 0.000000000000000 ] - [ 0.002117080000000, 0.000000000000000, 2.009737850000000 ]- # 2 (H) - [ 0.467114610000000, 0.000044560000000, 0.003622150000000 ] - [ 0.000035600000000, 0.467697850000000, 0.000036300000000 ] - [ 0.003613530000000, 0.000013150000000, 0.388185550000000 ]- # 3 (H) - [ 0.467114610000000, -0.000044560000000, 0.003622150000000 ] - [ -0.000035600000000, 0.467697850000000, -0.000036300000000 ] - [ 0.003613530000000, -0.000013150000000, 0.388185550000000 ]- # 4 (O) - [ -1.494937860000000, 0.000033250000000, -0.004673290000000 ] - [ 0.000024700000000, -1.495713040000000, -0.000018660000000 ] - [ -0.004672070000000, 0.000034560000000, -1.393054470000000 ]- # 5 (O) - [ -1.494937860000000, -0.000033250000000, -0.004673290000000 ] - [ -0.000024700000000, -1.495713040000000, 0.000018660000000 ] - [ -0.004672070000000, -0.000034560000000, -1.393054470000000 ]dielectric_constant: - [ 2.759760970000000, 0.000000000000000, 0.001972410000000 ] - [ 0.000000000000000, 2.763621980000000, 0.000000000000000 ] - 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