# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec333144-0502-411e-a82b-80f3202d1325/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 625403](https://mdr.nims.go.jp/datasets/212cc300-d018-413b-b573-3ced9b541da2) ## 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: - [ 6.382591050000000, 0.000000000000000, -0.024143790000000 ] # a - [ 0.000000000000000, 3.678769460000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.690890580000000, 0.250000000000000, 0.609552830000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.390380430000000, 0.250000000000000, 0.081296980000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.081295070000000, 0.750000000000000, 0.690891230000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.309109420000000, 0.750000000000000, 0.390447170000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.609619570000000, 0.750000000000000, 0.918703020000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.157016067299035, 0.000000000000000, 0.089851090032671 ] # a* - [ 0.000000000000000, 0.271830026554586, 0.000000000000000 ] # b* - [ 0.000684271090389, 0.000000000000000, 0.180892168847153 ] # c*unit_cell: lattice: - [ 6.382591050000000, 0.000000000000000, -0.024143790000000 ] # a - [ 0.000000000000000, 3.678769460000000, 0.000000000000000 ] # b - [ -3.170301770000000, 0.000000000000000, 5.540147770000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.333351590000000, 0.250000000000000, 0.666684900000000 ] mass: 144.242000 reduced_to: 1 - 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symbol: Nd # 4 coordinates: [ 0.666675795000000, 0.625000000000000, 0.333342450000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 5 coordinates: [ 0.166675795000000, 0.125000000000000, 0.833342450000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 6 coordinates: [ 0.666675795000000, 0.125000000000000, 0.833342450000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 7 coordinates: [ 0.166675795000000, 0.625000000000000, 0.833342450000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 8 coordinates: [ 0.666675795000000, 0.625000000000000, 0.833342450000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 9 coordinates: [ 0.333324205000000, 0.375000000000000, 0.166657550000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.833324205000000, 0.375000000000000, 0.166657550000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.333324205000000, 0.875000000000000, 0.166657550000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 12 coordinates: [ 0.833324205000000, 0.875000000000000, 0.166657550000000 ] mass: 144.242000 reduced_to: 9 - 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symbol: O # 67 coordinates: [ 0.459352465000000, 0.625000000000000, 0.154554385000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.959352465000000, 0.625000000000000, 0.154554385000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.459352465000000, 0.125000000000000, 0.654554385000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.959352465000000, 0.125000000000000, 0.654554385000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.459352465000000, 0.625000000000000, 0.654554385000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.959352465000000, 0.625000000000000, 0.654554385000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.345445290000000, 0.125000000000000, 0.304776415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.845445290000000, 0.125000000000000, 0.304776415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.345445290000000, 0.625000000000000, 0.304776415000000 ] mass: 15.999400 reduced_to: 73 - 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symbol: O # 85 coordinates: [ 0.195190215000000, 0.125000000000000, 0.540648490000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.695190215000000, 0.125000000000000, 0.540648490000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.195190215000000, 0.625000000000000, 0.540648490000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.695190215000000, 0.625000000000000, 0.540648490000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.040647535000000, 0.375000000000000, 0.345445615000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.540647535000000, 0.375000000000000, 0.345445615000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.040647535000000, 0.875000000000000, 0.345445615000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.540647535000000, 0.875000000000000, 0.345445615000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.040647535000000, 0.375000000000000, 0.845445615000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.540647535000000, 0.375000000000000, 0.845445615000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.040647535000000, 0.875000000000000, 0.845445615000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.540647535000000, 0.875000000000000, 0.845445615000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.154554710000000, 0.375000000000000, 0.195223585000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.654554710000000, 0.375000000000000, 0.195223585000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.154554710000000, 0.875000000000000, 0.195223585000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.654554710000000, 0.875000000000000, 0.195223585000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.154554710000000, 0.375000000000000, 0.695223585000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.654554710000000, 0.375000000000000, 0.695223585000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.154554710000000, 0.875000000000000, 0.695223585000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.654554710000000, 0.875000000000000, 0.695223585000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.304809785000000, 0.375000000000000, 0.459351510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.804809785000000, 0.375000000000000, 0.459351510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.304809785000000, 0.875000000000000, 0.459351510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.804809785000000, 0.875000000000000, 0.459351510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.304809785000000, 0.375000000000000, 0.959351510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.804809785000000, 0.375000000000000, 0.959351510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.304809785000000, 0.875000000000000, 0.959351510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.804809785000000, 0.875000000000000, 0.959351510000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Nd) - [ 3.564423810000000, 0.000000000000000, -0.020301270000000 ] - [ 0.000000000000000, 3.976041230000000, 0.000000000000000 ] - [ 0.019966350000000, 0.000000000000000, 3.564387530000000 ]- # 2 (Nd) - [ 3.564423810000000, 0.000000000000000, -0.020301270000000 ] - [ 0.000000000000000, 3.976041230000001, 0.000000000000000 ] - [ 0.019966350000000, 0.000000000000000, 3.564387530000000 ]- # 3 (H) - [ 0.330361000000000, 0.000000000000000, 0.122377910000000 ] - [ 0.000000000000000, 0.513995970000000, 0.000000000000000 ] - [ 0.073251970000000, 0.000000000000000, 0.358818380000000 ]- # 4 (H) - [ 0.436450800000000, 0.000000000000000, -0.011788070000000 ] - [ 0.000000000000000, 0.514238810000000, 0.000000000000000 ] - [ -0.060948860000000, 0.000000000000000, 0.252944020000000 ]- # 5 (H) - [ 0.267128300000000, 0.000000000000000, -0.036636550000000 ] - [ 0.000000000000000, 0.513951190000000, 0.000000000000000 ] - [ -0.085751960000000, 0.000000000000000, 0.422156980000000 ]- # 6 (H) - [ 0.330361000000000, 0.000000000000000, 0.122377910000000 ] - [ 0.000000000000000, 0.513995970000000, 0.000000000000000 ] - [ 0.073251970000000, 0.000000000000000, 0.358818380000000 ]- # 7 (H) - [ 0.436450800000000, 0.000000000000000, -0.011788070000000 ] - [ 0.000000000000000, 0.514238810000000, 0.000000000000000 ] - [ -0.060948860000000, 0.000000000000000, 0.252944020000000 ]- # 8 (H) - [ 0.267128300000000, 0.000000000000000, -0.036636550000000 ] - [ 0.000000000000000, 0.513951190000000, 0.000000000000000 ] - [ -0.085751960000000, 0.000000000000000, 0.422156980000000 ]- # 9 (O) - [ -1.767423040000000, 0.000000000000000, -0.339995060000000 ] - [ 0.000000000000000, -1.839470690000000, 0.000000000000000 ] - [ -0.304259610000000, 0.000000000000000, -1.297931910000000 ]- # 10 (O) - [ -1.694530890000000, 0.000000000000000, 0.346394340000000 ] - [ 0.000000000000000, -1.839475350000000, 0.000000000000000 ] - 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