# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9bc22cc9-0bc4-41e5-b79c-eb916da6ba6f/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 Pr(HO)3 / P6_3/m (176) / materials id 625447](https://mdr.nims.go.jp/datasets/42ca6c73-c1e9-4bd8-adb1-4440ab5db643) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.424922680000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.212461350000000, 5.564146250000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.918848810000000, 0.610120920000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.691272120000000, 0.081151190000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.610120920000000, 0.691272120000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.081151190000000, 0.389879080000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.308727880000000, 0.918848810000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.155643896262638, 0.089861045817610, 0.000000000000000 ] # a* - [ -0.000000000279726, 0.179722091075767, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.268835877554409 ] # c*unit_cell: lattice: - [ 6.424922680000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.212461350000000, 5.564146250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.719741610000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 1 - 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symbol: O # 85 coordinates: [ 0.345636060000000, 0.040575595000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.845636060000000, 0.040575595000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.345636060000000, 0.540575595000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.845636060000000, 0.540575595000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.305060460000000, 0.345636060000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.805060460000000, 0.345636060000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.305060460000000, 0.845636060000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.805060460000000, 0.845636060000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.305060460000000, 0.345636060000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.805060460000000, 0.345636060000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.305060460000000, 0.845636060000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.805060460000000, 0.845636060000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.040575595000000, 0.194939540000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.540575595000000, 0.194939540000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.040575595000000, 0.694939540000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.540575595000000, 0.694939540000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.040575595000000, 0.194939540000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.540575595000000, 0.194939540000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.040575595000000, 0.694939540000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.540575595000000, 0.694939540000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.154363940000000, 0.459424405000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.654363940000000, 0.459424405000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.154363940000000, 0.959424405000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.654363940000000, 0.959424405000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.154363940000000, 0.459424405000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.654363940000000, 0.459424405000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.154363940000000, 0.959424405000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.654363940000000, 0.959424405000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Pr) - [ 3.582536430000000, 0.021902220000000, 0.000000000000000 ] - [ -0.021902220000000, 3.582536430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.991521310000000 ]- # 2 (Pr) - [ 3.582536430000000, 0.021902220000000, 0.000000000000000 ] - [ -0.021902220000000, 3.582536430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.991521310000000 ]- # 3 (H) - [ 0.326999790000000, -0.118765580000000, 0.000000000000000 ] - [ -0.070014800000000, 0.348696420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.507876930000000 ]- # 4 (H) - [ 0.425016564929101, 0.013424788537535, 0.000000000000000 ] - [ 0.062175568738248, 0.250679645070899, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.507876930000000 ]- # 5 (H) - [ 0.261527960088507, 0.032214621332667, 0.000000000000000 ] - [ 0.080965401476470, 0.414168249911493, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.507876930000000 ]- # 6 (H) - [ 0.326999790000000, -0.118765580000000, 0.000000000000000 ] - [ -0.070014800000000, 0.348696420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.507876930000000 ]- # 7 (H) - [ 0.425016564929101, 0.013424788537535, 0.000000000000000 ] - [ 0.062175568738248, 0.250679645070899, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.507876930000000 ]- # 8 (H) - [ 0.261527960088507, 0.032214621332667, 0.000000000000000 ] - [ 0.080965401476470, 0.414168249911493, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.507876930000000 ]- # 9 (O) - [ -1.766153920000000, 0.347270020000000, 0.000000000000000 ] - [ 0.313120730000000, -1.297899910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.838384030000000 ]- # 10 (O) - [ -1.700920995476882, -0.350782976163663, 0.000000000000000 ] - [ -0.384932266942892, -1.363132834523118, 0.000000000000000 ] - 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