# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4a77bfa-a609-4571-97dd-5ada945a3f89/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 ZnP2 / P2_1/c (14) / materials id 1392](https://mdr.nims.go.jp/datasets/fd06e8d2-a5bb-44f8-9535-ce7a054b7e39) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.751535349999999, 0.000000000000000, -0.003439590000000 ] # a - [ 0.000000000000000, 7.227041340000000, 0.000000000000000 ] # b - [ -1.605844490000000, 0.000000000000000, 7.325205470000000 ] # c points: - symbol: P # 1 coordinates: [ 0.575604750000000, 0.243340820000000, 0.394976240000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.424395250000000, 0.743340820000000, 0.105023760000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.424395250000000, 0.756659180000000, 0.605023760000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.575604750000000, 0.256659180000000, 0.894976240000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.742624730000000, 0.015029060000000, 0.428852600000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.257375270000000, 0.515029060000000, 0.071147400000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.257375270000000, 0.984970940000000, 0.571147400000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.742624730000000, 0.484970940000000, 0.928852600000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.876238520000000, 0.425321800000000, 0.716384390000000 ] mass: 30.973762 - 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symbol: Zn # 20 coordinates: [ 0.892204520000000, 0.095711730000000, 0.724387530000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.582326850000000, 0.752757440000000, 0.394261150000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.417673150000000, 0.252757440000000, 0.105738850000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.417673150000000, 0.247242560000000, 0.605738850000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.582326850000000, 0.747242560000000, 0.894261150000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.114275510240121, 0.000000000000000, 0.025051679330032 ] # a* - [ 0.000000000000000, 0.138369209881951, 0.000000000000000 ] # b* - [ 0.000053658686282, 0.000000000000000, 0.136526705169092 ] # c*unit_cell: lattice: - [ 8.751535349999999, 0.000000000000000, -0.003439590000000 ] # a - [ 0.000000000000000, 7.227041340000000, 0.000000000000000 ] # b - [ -1.605844490000000, 0.000000000000000, 7.325205470000000 ] # c points: - symbol: P # 1 coordinates: [ 0.575604750000000, 0.243340820000000, 0.394976240000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: Zn # 20 coordinates: [ 0.892204520000000, 0.095711730000000, 0.724387530000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.582326850000000, 0.752757440000000, 0.394261150000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.417673150000000, 0.252757440000000, 0.105738850000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.417673150000000, 0.247242560000000, 0.605738850000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.582326850000000, 0.747242560000000, 0.894261150000000 ] mass: 65.380000 reduced_to: 24supercell: lattice: - [ 8.751535349999999, 0.000000000000000, -0.003439590000000 ] # a - [ 0.000000000000000, 14.454082680000001, 0.000000000000000 ] # b - [ -3.211688980000000, 0.000000000000000, 14.650410940000000 ] # c points: - symbol: P # 1 coordinates: [ 0.575604750000000, 0.121670410000000, 0.197488120000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.575604750000000, 0.621670410000000, 0.197488120000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: P # 57 coordinates: [ 0.264969750000000, 0.490498150000000, 0.030355030000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.264969750000000, 0.990498150000000, 0.030355030000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.264969750000000, 0.490498150000000, 0.530355030000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.264969750000000, 0.990498150000000, 0.530355030000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.735030250000000, 0.240498150000000, 0.219644970000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.735030250000000, 0.740498150000000, 0.219644970000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.735030250000000, 0.240498150000000, 0.719644970000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.735030250000000, 0.740498150000000, 0.719644970000000 ] mass: 30.973762 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.892204520000000, 0.202144135000000, 0.112193765000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.892204520000000, 0.702144135000000, 0.112193765000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.892204520000000, 0.202144135000000, 0.612193765000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.892204520000000, 0.702144135000000, 0.612193765000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.107795480000000, 0.452144135000000, 0.137806235000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.107795480000000, 0.952144135000000, 0.137806235000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.107795480000000, 0.452144135000000, 0.637806235000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.107795480000000, 0.952144135000000, 0.637806235000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.107795480000000, 0.297855865000000, 0.387806235000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.107795480000000, 0.797855865000000, 0.387806235000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.107795480000000, 0.297855865000000, 0.887806235000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.107795480000000, 0.797855865000000, 0.887806235000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.892204520000000, 0.047855865000000, 0.362193765000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.892204520000000, 0.547855865000000, 0.362193765000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.892204520000000, 0.047855865000000, 0.862193765000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.892204520000000, 0.547855865000000, 0.862193765000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.582326850000000, 0.376378720000000, 0.197130575000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.582326850000000, 0.876378720000000, 0.197130575000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.582326850000000, 0.376378720000000, 0.697130575000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.582326850000000, 0.876378720000000, 0.697130575000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.417673150000000, 0.126378720000000, 0.052869425000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.417673150000000, 0.626378720000000, 0.052869425000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.417673150000000, 0.126378720000000, 0.552869425000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.417673150000000, 0.626378720000000, 0.552869425000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.417673150000000, 0.123621280000000, 0.302869425000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.417673150000000, 0.623621280000000, 0.302869425000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.417673150000000, 0.123621280000000, 0.802869425000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.417673150000000, 0.623621280000000, 0.802869425000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.582326850000000, 0.373621280000000, 0.447130575000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.582326850000000, 0.873621280000000, 0.447130575000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.582326850000000, 0.373621280000000, 0.947130575000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.582326850000000, 0.873621280000000, 0.947130575000000 ] mass: 65.380000 reduced_to: 93born_effective_charge:- # 1 (P) - [ -1.142115670000000, 0.032661580000000, -0.220389580000000 ] - [ -0.060344270000000, -0.405488470000000, 0.079911920000000 ] - [ -0.133351550000000, -0.496651440000000, -0.277198860000000 ]- # 2 (P) - [ -1.142115670000000, -0.032661580000000, -0.220389580000000 ] - [ 0.060344270000000, -0.405488470000000, -0.079911920000000 ] - [ -0.133351550000000, 0.496651440000000, -0.277198860000000 ]- # 3 (P) - [ -1.142115670000000, 0.032661580000000, -0.220389580000000 ] - [ -0.060344270000000, -0.405488470000000, 0.079911920000000 ] - [ -0.133351550000000, -0.496651440000000, -0.277198860000000 ]- # 4 (P) - [ -1.142115670000000, -0.032661580000000, -0.220389580000000 ] - [ 0.060344270000000, -0.405488470000000, -0.079911920000000 ] - [ -0.133351550000000, 0.496651440000000, -0.277198860000000 ]- # 5 (P) - [ -0.384163500000000, 0.095133630000000, -0.252232490000000 ] - [ 0.110023860000000, -0.844782970000000, 0.122207150000000 ] - [ -0.212932740000000, 0.158556240000000, -0.979550930000000 ]- # 6 (P) - [ -0.384163500000000, -0.095133630000000, -0.252232490000000 ] - [ -0.110023860000000, -0.844782970000000, -0.122207150000000 ] - [ -0.212932740000000, -0.158556240000000, -0.979550930000000 ]- # 7 (P) - [ -0.384163500000000, 0.095133630000000, -0.252232490000000 ] - [ 0.110023860000000, -0.844782970000000, 0.122207150000000 ] - [ -0.212932740000000, 0.158556240000000, -0.979550930000000 ]- # 8 (P) - [ -0.384163500000000, -0.095133630000000, -0.252232490000000 ] - [ -0.110023860000000, -0.844782970000000, -0.122207150000000 ] - [ -0.212932740000000, -0.158556240000000, -0.979550930000000 ]- # 9 (P) - [ -0.686162890000000, 0.219464330000000, 0.005981050000000 ] - [ -0.129380600000000, -0.935331470000000, -0.006213040000000 ] - [ -0.021772500000000, 0.098642810000000, -0.585908740000000 ]- # 10 (P) - [ -0.686162890000000, -0.219464330000000, 0.005981050000000 ] - [ 0.129380600000000, -0.935331470000000, 0.006213040000000 ] - [ -0.021772500000000, -0.098642810000000, -0.585908740000000 ]- # 11 (P) - [ -0.686162890000000, 0.219464330000000, 0.005981050000000 ] - [ -0.129380600000000, -0.935331470000000, -0.006213040000000 ] - [ -0.021772500000000, 0.098642810000000, -0.585908740000000 ]- # 12 (P) - [ -0.686162890000000, -0.219464330000000, 0.005981050000000 ] - [ 0.129380600000000, -0.935331470000000, 0.006213040000000 ] - [ -0.021772500000000, -0.098642810000000, -0.585908740000000 ]- # 13 (P) - [ -0.743779490000000, 0.046789080000000, 0.454898720000000 ] - [ 0.117851780000000, -0.780674360000000, -0.041174420000000 ] - [ 0.457897590000000, -0.072180040000000, -1.034004520000000 ]- # 14 (P) - [ -0.743779490000000, -0.046789080000000, 0.454898720000000 ] - [ -0.117851780000000, -0.780674360000000, 0.041174420000000 ] - [ 0.457897590000000, 0.072180040000000, -1.034004520000001 ]- # 15 (P) - [ -0.743779490000000, 0.046789080000000, 0.454898720000000 ] - [ 0.117851780000000, -0.780674360000000, -0.041174420000000 ] - [ 0.457897590000000, -0.072180040000000, -1.034004520000001 ]- # 16 (P) - [ -0.743779490000000, -0.046789080000000, 0.454898720000000 ] - [ -0.117851780000000, -0.780674360000000, 0.041174420000000 ] - [ 0.457897590000000, 0.072180040000000, -1.034004520000001 ]- # 17 (Zn) - [ 1.544638880000000, 0.519215880000000, 0.066364470000000 ] - [ 0.607996330000000, 1.201225550000000, 0.158436720000000 ] - [ -0.043219650000000, 0.083067320000000, 1.289586460000000 ]- # 18 (Zn) - [ 1.544638880000000, -0.519215880000000, 0.066364470000000 ] - [ -0.607996330000000, 1.201225550000000, -0.158436720000000 ] - [ -0.043219650000000, -0.083067320000000, 1.289586460000000 ]- # 19 (Zn) - [ 1.544638880000000, 0.519215880000000, 0.066364470000000 ] - [ 0.607996330000000, 1.201225550000000, 0.158436720000000 ] - [ -0.043219650000000, 0.083067320000000, 1.289586460000000 ]- # 20 (Zn) - [ 1.544638880000000, -0.519215880000000, 0.066364470000000 ] - [ -0.607996330000000, 1.201225550000000, -0.158436720000000 ] - [ -0.043219650000000, -0.083067320000000, 1.289586460000000 ]- # 21 (Zn) - [ 1.411582670000000, -0.021839670000000, -0.054622150000000 ] - [ 0.078794570000000, 1.765051720000000, -0.080258340000000 ] - [ -0.046621140000000, -0.071026700000000, 1.587076600000000 ]- # 22 (Zn) - [ 1.411582670000000, 0.021839670000000, -0.054622150000000 ] - [ -0.078794570000000, 1.765051720000000, 0.080258340000000 ] - [ -0.046621140000000, 0.071026700000000, 1.587076600000001 ]- # 23 (Zn) - [ 1.411582670000000, -0.021839670000000, -0.054622150000000 ] - [ 0.078794570000000, 1.765051720000000, -0.080258340000000 ] - [ -0.046621140000000, -0.071026700000000, 1.587076600000001 ]- # 24 (Zn) - [ 1.411582670000000, 0.021839670000000, -0.054622150000000 ] - [ -0.078794570000000, 1.765051720000000, 0.080258340000000 ] - [ -0.046621140000000, 0.071026700000000, 1.587076600000001 ]dielectric_constant: - [ 10.488749980000000, 0.000000000000000, -0.749117510000000 ] - [ 0.000000000000000, 10.433187869999999, 0.000000000000000 ] - [ -0.749121190000000, 0.000000000000000, 14.318710189999999 ]displacements:- atom: 1 displacement: [ 0.0099999992276488, 0.0000000000000000, -0.0000039302700575 ] forces: - [ -0.1187788200000000, -0.0033691600000000, 0.0198496900000000 ] - [ 0.0381137200000000, -0.0062538500000000, 0.0242902800000000 ] - [ 0.0393256800000000, -0.0064122800000000, 0.0240698300000000 ] - [ 0.0394427200000000, -0.0063180500000000, 0.0245627100000000 ] - [ -0.0389405400000000, -0.0061449100000000, -0.0249414700000000 ] - [ -0.0389356700000000, -0.0060069200000000, -0.0252731700000000 ] - [ -0.0392668900000000, -0.0063813300000000, -0.0241752800000000 ] - 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