# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6981af58-f6b2-4d2b-9bb1-dae1d04a3152/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 Sm(HO)3 / P6_3/m (176) / materials id 625402](https://mdr.nims.go.jp/datasets/83f1c861-ec3c-480e-aa10-4a3369fd5e62) ## 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: - [ 6.314856230000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.157428130000000, 5.468825910000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.690358570000000, 0.608552080000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.391447920000000, 0.081806480000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.081806480000000, 0.690358570000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.309641430000000, 0.391447920000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.608552080000000, 0.918193520000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.158356732546820, 0.091427302705676, 0.000000000000000 ] # a* - [ -0.000000000289563, 0.182854604542664, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.277099944360825 ] # c*unit_cell: lattice: - [ 6.314856230000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.157428130000000, 5.468825910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.608806210000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.856341090000000, 0.133309030000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.866690970000000, 0.723032060000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.276967940000000, 0.143658910000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.143658910000000, 0.866690970000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.133309030000000, 0.276967940000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.723032060000000, 0.856341090000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.918193520000000, 0.309641430000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.690358570000000, 0.608552080000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.391447920000000, 0.081806480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.081806480000000, 0.690358570000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.309641430000000, 0.391447920000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.608552080000000, 0.918193520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.629712460000000, 0.000000020000000, 0.000000000000000 ] # a - [ -6.314856260000000, 10.937651819999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.217612420000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 9 - 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symbol: O # 67 coordinates: [ 0.459096760000000, 0.654820715000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.959096760000000, 0.654820715000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.459096760000000, 0.154820715000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.959096760000000, 0.154820715000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.459096760000000, 0.654820715000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.959096760000000, 0.654820715000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.345179285000000, 0.304276040000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.845179285000000, 0.304276040000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.345179285000000, 0.804276040000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.845179285000000, 0.804276040000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.345179285000000, 0.304276040000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.845179285000000, 0.304276040000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.345179285000000, 0.804276040000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.845179285000000, 0.804276040000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.195723960000000, 0.040903240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.695723960000000, 0.040903240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.195723960000000, 0.540903240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.695723960000000, 0.540903240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.195723960000000, 0.040903240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.695723960000000, 0.040903240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.195723960000000, 0.540903240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.695723960000000, 0.540903240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.040903240000000, 0.345179285000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.540903240000000, 0.345179285000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.040903240000000, 0.845179285000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.540903240000000, 0.845179285000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.040903240000000, 0.345179285000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.540903240000000, 0.345179285000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.040903240000000, 0.845179285000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.540903240000000, 0.845179285000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.154820715000000, 0.195723960000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.654820715000000, 0.195723960000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.154820715000000, 0.695723960000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.654820715000000, 0.695723960000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.154820715000000, 0.195723960000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.654820715000000, 0.195723960000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.154820715000000, 0.695723960000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.654820715000000, 0.695723960000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.304276040000000, 0.459096760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.804276040000000, 0.459096760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.304276040000000, 0.959096760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.804276040000000, 0.959096760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.304276040000000, 0.459096760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.804276040000000, 0.459096760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.304276040000000, 0.959096760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.804276040000000, 0.959096760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Sm) - [ 3.528275620000000, -0.016141670000000, 0.000000000000000 ] - [ 0.016141670000000, 3.528275620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.945640110000000 ]- # 2 (Sm) - [ 3.528275620000000, -0.016141670000000, 0.000000000000000 ] - [ 0.016141670000000, 3.528275620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.945640110000000 ]- # 3 (H) - [ 0.333834260000000, 0.128722050000000, 0.000000000000000 ] - [ 0.080058600000000, 0.376533350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.523252850000000 ]- # 4 (H) - [ 0.456263250822500, -0.009374189310615, 0.000000000000000 ] - [ -0.058037639098802, 0.254104359177500, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.523252850000000 ]- # 5 (H) - [ 0.275453904092880, -0.046352685700989, 0.000000000000000 ] - [ -0.095016135927673, 0.434913705907120, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.523252850000000 ]- # 6 (H) - [ 0.333834260000000, 0.128722050000000, 0.000000000000000 ] - [ 0.080058600000000, 0.376533350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.523252850000000 ]- # 7 (H) - [ 0.456263250822500, -0.009374189310615, 0.000000000000000 ] - [ -0.058037639098802, 0.254104359177500, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.523252850000000 ]- # 8 (H) - [ 0.275453904092880, -0.046352685700989, 0.000000000000000 ] - [ -0.095016135927673, 0.434913705907120, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.523252850000000 ]- # 9 (O) - [ -1.759905040000000, -0.329769590000000, 0.000000000000000 ] - [ -0.291867260000000, -1.302646320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.838466210000000 ]- # 10 (O) - [ -1.686137651985595, 0.334456881078654, 0.000000000000000 ] - [ 0.372359211596183, -1.376413708014405, 0.000000000000000 ] - 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