# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1477e3a2-1176-4860-913f-405b6adf86c9/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 Nd2NCl3 / Pbcn (60) / materials id 28970](https://mdr.nims.go.jp/datasets/a8b38ec6-5219-4a38-886c-c892edaec4d5) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 13.366704560000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.782436230000000, 0.000000000000000 ] # b - 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symbol: Nd # 126 coordinates: [ 0.592562610000000, 0.838612020000000, 0.998129666666667 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 127 coordinates: [ 0.907437390000000, 0.411387980000000, 0.164796333333333 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 128 coordinates: [ 0.907437390000000, 0.911387980000000, 0.164796333333333 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 129 coordinates: [ 0.907437390000000, 0.411387980000000, 0.498129666666667 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 130 coordinates: [ 0.907437390000000, 0.911387980000000, 0.498129666666667 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 131 coordinates: [ 0.907437390000000, 0.411387980000000, 0.831463000000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 132 coordinates: [ 0.907437390000000, 0.911387980000000, 0.831463000000000 ] mass: 144.242000 reduced_to: 127 - symbol: Nd # 133 coordinates: [ 0.407437390000000, 0.338612020000000, 0.168537000000000 ] mass: 144.242000 reduced_to: 133 - symbol: Nd # 134 coordinates: [ 0.407437390000000, 0.838612020000000, 0.168537000000000 ] mass: 144.242000 reduced_to: 133 - symbol: Nd # 135 coordinates: [ 0.407437390000000, 0.338612020000000, 0.501870333333333 ] mass: 144.242000 reduced_to: 133 - symbol: Nd # 136 coordinates: [ 0.407437390000000, 0.838612020000000, 0.501870333333333 ] mass: 144.242000 reduced_to: 133 - symbol: Nd # 137 coordinates: [ 0.407437390000000, 0.338612020000000, 0.835203666666667 ] mass: 144.242000 reduced_to: 133 - symbol: Nd # 138 coordinates: [ 0.407437390000000, 0.838612020000000, 0.835203666666667 ] mass: 144.242000 reduced_to: 133 - symbol: Nd # 139 coordinates: [ 0.092562610000000, 0.411387980000000, 0.001870333333333 ] mass: 144.242000 reduced_to: 139 - symbol: Nd # 140 coordinates: [ 0.092562610000000, 0.911387980000000, 0.001870333333333 ] mass: 144.242000 reduced_to: 139 - symbol: Nd # 141 coordinates: [ 0.092562610000000, 0.411387980000000, 0.335203666666667 ] mass: 144.242000 reduced_to: 139 - symbol: Nd # 142 coordinates: [ 0.092562610000000, 0.911387980000000, 0.335203666666667 ] mass: 144.242000 reduced_to: 139 - symbol: Nd # 143 coordinates: [ 0.092562610000000, 0.411387980000000, 0.668537000000000 ] mass: 144.242000 reduced_to: 139 - symbol: Nd # 144 coordinates: [ 0.092562610000000, 0.911387980000000, 0.668537000000000 ] mass: 144.242000 reduced_to: 139born_effective_charge:- # 1 (N) - [ -2.927812980000000, 0.000000000000000, -0.050970240000000 ] - [ 0.000000000000000, -2.700984720000000, 0.000000000000000 ] - [ 0.055494510000000, 0.000000000000000, -4.484960070000000 ]- # 2 (N) - [ -2.927812980000000, 0.000000000000000, 0.050970240000000 ] - [ 0.000000000000000, -2.700984720000000, 0.000000000000000 ] - [ -0.055494510000000, 0.000000000000000, -4.484960070000000 ]- # 3 (N) - [ -2.927812980000000, 0.000000000000000, -0.050970240000000 ] - [ 0.000000000000000, -2.700984720000000, 0.000000000000000 ] - [ 0.055494510000000, 0.000000000000000, -4.484960070000000 ]- # 4 (N) - [ -2.927812980000000, 0.000000000000000, 0.050970240000000 ] - [ 0.000000000000000, -2.700984720000000, 0.000000000000000 ] - [ -0.055494510000000, 0.000000000000000, -4.484960070000000 ]- # 5 (Cl) - [ -1.811998190000000, 0.573218350000000, 0.315009370000000 ] - [ 0.741213770000000, -1.199921830000000, 0.009620370000000 ] - [ 0.343809940000000, 0.118529730000000, -1.216231060000000 ]- # 6 (Cl) - [ -1.811998190000000, 0.573218350000000, -0.315009370000000 ] - [ 0.741213770000000, -1.199921830000000, -0.009620370000000 ] - [ -0.343809940000000, -0.118529730000000, -1.216231060000000 ]- # 7 (Cl) - [ -1.811998190000000, -0.573218350000000, 0.315009370000000 ] - [ -0.741213770000000, -1.199921830000000, -0.009620370000000 ] - [ 0.343809940000000, -0.118529730000000, -1.216231060000000 ]- # 8 (Cl) - [ -1.811998190000000, -0.573218350000000, -0.315009370000000 ] - [ -0.741213770000000, -1.199921830000000, 0.009620370000000 ] - [ -0.343809940000000, 0.118529730000000, -1.216231060000000 ]- # 9 (Cl) - [ -0.720891000000000, 0.000000000000000, 0.015255910000000 ] - [ 0.000000000000000, -2.014641060000000, 0.000000000000000 ] - [ 0.004485580000000, 0.000000000000000, -1.278290660000000 ]- # 10 (Cl) - [ -0.720891000000000, 0.000000000000000, -0.015255910000000 ] - [ 0.000000000000000, -2.014641060000000, 0.000000000000000 ] - [ -0.004485580000000, 0.000000000000000, -1.278290660000000 ]- # 11 (Cl) - [ -0.720891000000000, 0.000000000000000, 0.015255910000000 ] - [ 0.000000000000000, -2.014641060000000, 0.000000000000000 ] - [ 0.004485580000000, 0.000000000000000, -1.278290660000000 ]- # 12 (Cl) - [ -0.720891000000000, 0.000000000000000, -0.015255910000000 ] - [ 0.000000000000000, -2.014641060000000, 0.000000000000000 ] - [ -0.004485580000000, 0.000000000000000, -1.278290660000000 ]- # 13 (Cl) - [ -1.811998190000000, -0.573218350000000, -0.315009370000000 ] - [ -0.741213770000000, -1.199921830000000, 0.009620370000000 ] - [ -0.343809940000000, 0.118529730000000, -1.216231060000000 ]- # 14 (Cl) - [ -1.811998190000000, -0.573218350000000, 0.315009370000000 ] - [ -0.741213770000000, -1.199921830000000, -0.009620370000000 ] - [ 0.343809940000000, -0.118529730000000, -1.216231060000000 ]- # 15 (Cl) - [ -1.811998190000000, 0.573218350000000, -0.315009370000000 ] - [ 0.741213770000000, -1.199921830000000, -0.009620370000000 ] - [ -0.343809940000000, -0.118529730000000, -1.216231060000000 ]- # 16 (Cl) - [ -1.811998190000000, 0.573218350000000, 0.315009370000000 ] - [ 0.741213770000000, -1.199921830000000, 0.009620370000000 ] - [ 0.343809940000000, 0.118529730000000, -1.216231060000000 ]- # 17 (Nd) - [ 3.636350180000000, 0.515700110000000, 0.081301260000000 ] - [ 0.407107460000000, 3.557734710000001, -0.154528480000000 ] - [ 0.063106250000000, 0.001329600000000, 4.097856420000000 ]- # 18 (Nd) - [ 3.636350180000000, 0.515700110000000, -0.081301260000000 ] - [ 0.407107460000000, 3.557734710000001, 0.154528480000000 ] - [ -0.063106250000000, -0.001329600000000, 4.097856420000000 ]- # 19 (Nd) - [ 3.636350180000000, -0.515700110000000, 0.081301260000000 ] - [ -0.407107460000000, 3.557734710000001, 0.154528480000000 ] - [ 0.063106250000000, -0.001329600000000, 4.097856420000000 ]- # 20 (Nd) - [ 3.636350180000000, -0.515700110000000, -0.081301260000000 ] - [ -0.407107460000000, 3.557734710000001, -0.154528480000000 ] - [ -0.063106250000000, 0.001329600000000, 4.097856420000000 ]- # 21 (Nd) - [ 3.636350180000000, 0.515700110000000, 0.081301260000000 ] - [ 0.407107460000000, 3.557734710000001, -0.154528480000000 ] - [ 0.063106250000000, 0.001329600000000, 4.097856420000000 ]- # 22 (Nd) - [ 3.636350180000000, 0.515700110000000, -0.081301260000000 ] - [ 0.407107460000000, 3.557734710000001, 0.154528480000000 ] - [ -0.063106250000000, -0.001329600000000, 4.097856420000000 ]- # 23 (Nd) - [ 3.636350180000000, -0.515700110000000, 0.081301260000000 ] - [ -0.407107460000000, 3.557734710000001, 0.154528480000000 ] - [ 0.063106250000000, -0.001329600000000, 4.097856420000000 ]- # 24 (Nd) - 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