# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2874bce4-02e8-4667-ac20-707248d42670/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 Nd(HO)3 / P2_1/m (11) / materials id 626369](https://mdr.nims.go.jp/datasets/bb84bfb2-65e5-4f44-9e3f-c7f4ede193bd) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.382825970000000, 0.000000000000000, -0.049488640000000 ] # a - [ 0.000000000000000, 3.678759420000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.918688750000000, 0.750000000000000, 0.609586260000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.690896950000000, 0.750000000000000, 0.081302080000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.609583450000000, 0.250000000000000, 0.690892020000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.081311250000000, 0.250000000000000, 0.390413740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.309103050000000, 0.250000000000000, 0.918697920000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.157362262745511, 0.000000000000000, 0.089231333696246 ] # a* - [ 0.000000000000000, 0.271830768427907, 0.000000000000000 ] # b* - [ 0.001402550888780, 0.000000000000000, 0.180894812166071 ] # c*unit_cell: lattice: - [ 6.382825970000000, 0.000000000000000, -0.049488640000000 ] # a - [ 0.000000000000000, 3.678759420000000, 0.000000000000000 ] # b - [ -3.148504190000000, 0.000000000000000, 5.552486140000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.333329920000000, 0.750000000000000, 0.666668030000000 ] mass: 144.242000 reduced_to: 1 - 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symbol: O # 11 coordinates: [ 0.690896950000000, 0.750000000000000, 0.081302080000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.609583450000000, 0.250000000000000, 0.690892020000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.081311250000000, 0.250000000000000, 0.390413740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.309103050000000, 0.250000000000000, 0.918697920000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.765651940000000, 0.000000000000000, -0.098977280000000 ] # a - [ 0.000000000000000, 7.357518840000000, 0.000000000000000 ] # b - [ -6.297008380000000, 0.000000000000000, 11.104972280000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.166664960000000, 0.375000000000000, 0.333334015000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.666664960000000, 0.375000000000000, 0.333334015000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.166664960000000, 0.875000000000000, 0.333334015000000 ] mass: 144.242000 reduced_to: 1 - 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symbol: O # 85 coordinates: [ 0.345448475000000, 0.375000000000000, 0.540651040000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.845448475000000, 0.375000000000000, 0.540651040000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.345448475000000, 0.875000000000000, 0.540651040000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.845448475000000, 0.875000000000000, 0.540651040000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.304791725000000, 0.125000000000000, 0.345446010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.804791725000000, 0.125000000000000, 0.345446010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.304791725000000, 0.625000000000000, 0.345446010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.804791725000000, 0.625000000000000, 0.345446010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.304791725000000, 0.125000000000000, 0.845446010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.804791725000000, 0.125000000000000, 0.845446010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.304791725000000, 0.625000000000000, 0.845446010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.804791725000000, 0.625000000000000, 0.845446010000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.040655625000000, 0.125000000000000, 0.195206870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.540655625000000, 0.125000000000000, 0.195206870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.040655625000000, 0.625000000000000, 0.195206870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.540655625000000, 0.625000000000000, 0.195206870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.040655625000000, 0.125000000000000, 0.695206870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.540655625000000, 0.125000000000000, 0.695206870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.040655625000000, 0.625000000000000, 0.695206870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.540655625000000, 0.625000000000000, 0.695206870000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.154551525000000, 0.125000000000000, 0.459348960000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.654551525000000, 0.125000000000000, 0.459348960000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.154551525000000, 0.625000000000000, 0.459348960000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.654551525000000, 0.625000000000000, 0.459348960000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.154551525000000, 0.125000000000000, 0.959348960000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.654551525000000, 0.125000000000000, 0.959348960000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.154551525000000, 0.625000000000000, 0.959348960000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.654551525000000, 0.625000000000000, 0.959348960000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Nd) - [ 3.564412100000000, 0.000000000000000, 0.020140430000000 ] - [ 0.000000000000000, 3.976001670000000, 0.000000000000000 ] - [ -0.020111020000000, 0.000000000000000, 3.564375970000000 ]- # 2 (Nd) - [ 3.564412100000000, 0.000000000000000, 0.020140430000000 ] - [ 0.000000000000000, 3.976001670000000, 0.000000000000000 ] - [ -0.020111020000000, 0.000000000000000, 3.564375970000000 ]- # 3 (H) - [ 0.328100670000000, 0.000000000000000, -0.121946600000000 ] - [ 0.000000000000000, 0.514069830000000, 0.000000000000000 ] - [ -0.072813920000000, 0.000000000000000, 0.361167230000000 ]- # 4 (H) - [ 0.437241490000000, 0.000000000000000, 0.009784420000000 ] - [ 0.000000000000000, 0.514074490000000, 0.000000000000000 ] - [ 0.058918940000000, 0.000000000000000, 0.252064080000000 ]- # 5 (H) - [ 0.268541520000000, 0.000000000000000, 0.038442330000000 ] - [ 0.000000000000000, 0.514017580000000, 0.000000000000000 ] - [ 0.087563450000000, 0.000000000000000, 0.420725750000000 ]- # 6 (H) - [ 0.328100670000000, 0.000000000000000, -0.121946600000000 ] - [ 0.000000000000000, 0.514069830000000, 0.000000000000000 ] - [ -0.072813920000000, 0.000000000000000, 0.361167230000000 ]- # 7 (H) - [ 0.437241490000000, 0.000000000000000, 0.009784420000000 ] - [ 0.000000000000000, 0.514074490000000, 0.000000000000000 ] - [ 0.058918940000000, 0.000000000000000, 0.252064080000000 ]- # 8 (H) - [ 0.268541520000000, 0.000000000000000, 0.038442330000000 ] - [ 0.000000000000000, 0.514017580000000, 0.000000000000000 ] - [ 0.087563450000000, 0.000000000000000, 0.420725750000000 ]- # 9 (O) - [ -1.759988380000000, 0.000000000000000, 0.345335250000000 ] - [ 0.000000000000000, -1.839411010000000, 0.000000000000000 ] - [ 0.309614810000000, 0.000000000000000, -1.305547540000000 ]- # 10 (O) - [ -1.702786140000000, 0.000000000000000, -0.342649700000000 ] - [ 0.000000000000000, -1.839381320000000, 0.000000000000000 ] - 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