# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7baab79-191a-4045-a206-16e3f4f05dc1/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 / P4_32_12 (96) / materials id 11025](https://mdr.nims.go.jp/datasets/05a7ff57-6596-42a3-87b0-e209778b943d) ## 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: "P4_32_12" number: 96 Hall_symbol: "P 4nw 2abw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.025879460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.025879460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.359343890000002 ] # c points: - symbol: P # 1 coordinates: [ 0.493388830000000, 0.519515350000000, 0.375912110000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.506611170000000, 0.480484650000000, 0.875912110000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.519515350000000, 0.493388830000000, 0.624087890000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.019515350000000, 0.006611170000000, 0.625912110000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.980484650000000, 0.993388830000000, 0.125912110000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.006611170000000, 0.019515350000000, 0.374087890000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.993388830000000, 0.980484650000000, 0.874087890000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.480484650000000, 0.506611170000000, 0.124087890000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.302695870000000, 0.819897170000000, 0.058782840000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.680102830000000, 0.802695870000000, 0.808782840000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.319897170000000, 0.197304130000000, 0.308782840000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.802695870000000, 0.680102830000000, 0.191217160000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.197304130000000, 0.319897170000000, 0.691217160000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.697304130000000, 0.180102830000000, 0.558782840000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.819897170000000, 0.302695870000000, 0.941217160000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.180102830000000, 0.697304130000000, 0.441217160000000 ] mass: 30.973762 - symbol: Zn # 17 coordinates: [ 0.846014820000000, 0.364100890000000, 0.449489930000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.153985180000000, 0.635899110000000, 0.949489930000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.364100890000000, 0.846014820000000, 0.550510070000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.864100890000000, 0.653985180000000, 0.699489930000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.135899110000000, 0.346014820000000, 0.199489930000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.653985180000000, 0.864100890000000, 0.300510070000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.346014820000000, 0.135899110000000, 0.800510070000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.635899110000000, 0.153985180000000, 0.050510070000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.198970151982117, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.198970151982117, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.054468177402825 ] # c*unit_cell: lattice: - [ 5.025879460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.025879460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.359343890000002 ] # c points: - symbol: P # 1 coordinates: [ 0.493388830000000, 0.519515350000000, 0.375912110000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: Zn # 20 coordinates: [ 0.864100890000000, 0.653985180000000, 0.699489930000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.135899110000000, 0.346014820000000, 0.199489930000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.653985180000000, 0.864100890000000, 0.300510070000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.346014820000000, 0.135899110000000, 0.800510070000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.635899110000000, 0.153985180000000, 0.050510070000000 ] mass: 65.380000 reduced_to: 24supercell: lattice: - [ 10.051758919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.051758919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.359343890000002 ] # c points: - symbol: P # 1 coordinates: [ 0.246694415000000, 0.259757675000000, 0.375912110000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.746694415000000, 0.259757675000000, 0.375912110000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.246694415000000, 0.759757675000000, 0.375912110000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.746694415000000, 0.759757675000000, 0.375912110000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.253305585000000, 0.240242325000000, 0.875912110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.753305585000000, 0.240242325000000, 0.875912110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.253305585000000, 0.740242325000000, 0.875912110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.753305585000000, 0.740242325000000, 0.875912110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.259757675000000, 0.246694415000000, 0.624087890000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.759757675000000, 0.246694415000000, 0.624087890000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.259757675000000, 0.746694415000000, 0.624087890000000 ] mass: 30.973762 reduced_to: 9 - 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symbol: P # 48 coordinates: [ 0.901347935000000, 0.840051415000000, 0.191217160000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.098652065000000, 0.159948585000000, 0.691217160000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.598652065000000, 0.159948585000000, 0.691217160000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.098652065000000, 0.659948585000000, 0.691217160000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.598652065000000, 0.659948585000000, 0.691217160000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.348652065000000, 0.090051415000000, 0.558782840000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.848652065000000, 0.090051415000000, 0.558782840000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.348652065000000, 0.590051415000000, 0.558782840000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.848652065000000, 0.590051415000000, 0.558782840000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.409948585000000, 0.151347935000000, 0.941217160000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.909948585000000, 0.151347935000000, 0.941217160000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.409948585000000, 0.651347935000000, 0.941217160000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.909948585000000, 0.651347935000000, 0.941217160000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.090051415000000, 0.348652065000000, 0.441217160000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.590051415000000, 0.348652065000000, 0.441217160000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.090051415000000, 0.848652065000000, 0.441217160000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.590051415000000, 0.848652065000000, 0.441217160000000 ] mass: 30.973762 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.423007410000000, 0.182050445000000, 0.449489930000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.923007410000000, 0.182050445000000, 0.449489930000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.423007410000000, 0.682050445000000, 0.449489930000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.923007410000000, 0.682050445000000, 0.449489930000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.076992590000000, 0.317949555000000, 0.949489930000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.576992590000000, 0.317949555000000, 0.949489930000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.076992590000000, 0.817949555000000, 0.949489930000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.576992590000000, 0.817949555000000, 0.949489930000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.182050445000000, 0.423007410000000, 0.550510070000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.682050445000000, 0.423007410000000, 0.550510070000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.182050445000000, 0.923007410000000, 0.550510070000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.682050445000000, 0.923007410000000, 0.550510070000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.432050445000000, 0.326992590000000, 0.699489930000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.932050445000000, 0.326992590000000, 0.699489930000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.432050445000000, 0.826992590000000, 0.699489930000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.932050445000000, 0.826992590000000, 0.699489930000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.067949555000000, 0.173007410000000, 0.199489930000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.567949555000000, 0.173007410000000, 0.199489930000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.067949555000000, 0.673007410000000, 0.199489930000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.567949555000000, 0.673007410000000, 0.199489930000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.326992590000000, 0.432050445000000, 0.300510070000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.826992590000000, 0.432050445000000, 0.300510070000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.326992590000000, 0.932050445000000, 0.300510070000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.826992590000000, 0.932050445000000, 0.300510070000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.173007410000000, 0.067949555000000, 0.800510070000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.673007410000000, 0.067949555000000, 0.800510070000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.173007410000000, 0.567949555000000, 0.800510070000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.673007410000000, 0.567949555000000, 0.800510070000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.317949555000000, 0.076992590000000, 0.050510070000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.817949555000000, 0.076992590000000, 0.050510070000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.317949555000000, 0.576992590000000, 0.050510070000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.817949555000000, 0.576992590000000, 0.050510070000000 ] mass: 65.380000 reduced_to: 93born_effective_charge:- # 1 (P) - [ -0.902141370000000, -0.255656020000000, 0.060144550000000 ] - [ 0.024887670000000, -0.607609670000000, 0.271817720000000 ] - [ -0.289634540000000, 0.336118450000000, -0.850624340000000 ]- # 2 (P) - [ -0.902141370000000, -0.255656020000000, -0.060144550000000 ] - [ 0.024887670000000, -0.607609670000000, -0.271817720000000 ] - [ 0.289634540000000, -0.336118450000000, -0.850624340000000 ]- # 3 (P) - [ -0.607609670000000, 0.024887670000000, -0.271817720000000 ] - [ -0.255656020000000, -0.902141370000000, -0.060144550000000 ] - [ -0.336118450000000, 0.289634540000000, -0.850624340000000 ]- # 4 (P) - [ -0.607609670000000, -0.024887670000000, 0.271817720000000 ] - [ 0.255656020000000, -0.902141370000000, -0.060144550000000 ] - [ 0.336118450000000, 0.289634540000000, -0.850624340000000 ]- # 5 (P) - [ -0.607609670000000, -0.024887670000000, -0.271817720000000 ] - [ 0.255656020000000, -0.902141370000000, 0.060144550000000 ] - [ -0.336118450000000, -0.289634540000000, -0.850624340000000 ]- # 6 (P) - [ -0.902141370000000, 0.255656020000000, 0.060144550000000 ] - [ -0.024887670000000, -0.607609670000000, -0.271817720000000 ] - [ -0.289634540000000, -0.336118450000000, -0.850624340000000 ]- # 7 (P) - [ -0.902141370000000, 0.255656020000000, -0.060144550000000 ] - [ -0.024887670000000, -0.607609670000000, 0.271817720000000 ] - [ 0.289634540000000, 0.336118450000000, -0.850624340000000 ]- # 8 (P) - [ -0.607609670000000, 0.024887670000000, 0.271817720000000 ] - [ -0.255656020000000, -0.902141370000000, 0.060144550000000 ] - [ 0.336118450000000, -0.289634540000000, -0.850624340000000 ]- # 9 (P) - [ -0.503872220000000, -0.479334510000000, -0.200451600000000 ] - [ -0.544530640000000, -0.569869360000000, -0.237088480000000 ] - [ 0.053545340000000, 0.106793190000000, -0.605682170000000 ]- # 10 (P) - [ -0.569869360000000, 0.544530640000000, 0.237088480000000 ] - [ 0.479334510000000, -0.503872220000000, -0.200451600000000 ] - [ -0.106793190000000, 0.053545340000000, -0.605682170000000 ]- # 11 (P) - [ -0.569869360000000, 0.544530640000000, -0.237088480000000 ] - [ 0.479334510000000, -0.503872220000000, 0.200451600000000 ] - [ 0.106793190000000, -0.053545340000000, -0.605682170000000 ]- # 12 (P) - [ -0.503872220000000, 0.479334510000000, 0.200451600000000 ] - [ 0.544530640000000, -0.569869360000000, -0.237088480000000 ] - [ -0.053545340000000, 0.106793190000000, -0.605682170000000 ]- # 13 (P) - [ -0.503872220000000, 0.479334510000000, -0.200451600000000 ] - [ 0.544530640000000, -0.569869360000000, 0.237088480000000 ] - [ 0.053545340000000, -0.106793190000000, -0.605682170000000 ]- # 14 (P) - [ -0.503872220000000, -0.479334510000000, 0.200451600000000 ] - [ -0.544530640000000, -0.569869360000000, 0.237088480000000 ] - [ -0.053545340000000, -0.106793190000000, -0.605682170000000 ]- # 15 (P) - [ -0.569869360000000, -0.544530640000000, 0.237088480000000 ] - [ -0.479334510000000, -0.503872220000000, 0.200451600000000 ] - [ -0.106793190000000, -0.053545340000000, -0.605682170000000 ]- # 16 (P) - [ -0.569869360000000, -0.544530640000000, -0.237088480000000 ] - [ -0.479334510000000, -0.503872220000000, -0.200451600000000 ] - [ 0.106793190000000, 0.053545340000000, -0.605682170000000 ]- # 17 (Zn) - [ 1.489236050000000, 0.011907920000000, -0.183698270000000 ] - [ 0.144054630000000, 1.094256570000000, -0.079515310000000 ] - [ -0.199823630000000, -0.332554470000000, 1.456306500000000 ]- # 18 (Zn) - [ 1.489236050000000, 0.011907920000000, 0.183698270000000 ] - [ 0.144054630000000, 1.094256570000000, 0.079515310000000 ] - [ 0.199823630000000, 0.332554470000000, 1.456306500000000 ]- # 19 (Zn) - [ 1.094256570000000, 0.144054630000000, 0.079515310000000 ] - [ 0.011907920000000, 1.489236050000000, 0.183698270000000 ] - [ 0.332554470000000, 0.199823630000000, 1.456306500000000 ]- # 20 (Zn) - [ 1.094256570000000, -0.144054630000000, -0.079515310000000 ] - [ -0.011907920000000, 1.489236050000000, 0.183698270000000 ] - [ -0.332554470000000, 0.199823630000000, 1.456306500000000 ]- # 21 (Zn) - [ 1.094256570000000, -0.144054630000000, 0.079515310000000 ] - [ -0.011907920000000, 1.489236050000000, -0.183698270000000 ] - [ 0.332554470000000, -0.199823630000000, 1.456306500000000 ]- # 22 (Zn) - [ 1.489236050000000, -0.011907920000000, -0.183698270000000 ] - [ -0.144054630000000, 1.094256570000000, 0.079515310000000 ] - [ -0.199823630000000, 0.332554470000000, 1.456306500000000 ]- # 23 (Zn) - [ 1.489236050000000, -0.011907920000000, 0.183698270000000 ] - [ -0.144054630000000, 1.094256570000000, -0.079515310000000 ] - 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