# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f024a9e8-987c-4ce2-a874-53264e2e6132/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 DyCl3 / Cmcm (63) / materials id 28448](https://mdr.nims.go.jp/datasets/4cb170e1-fc94-4658-8849-6da73a3fec28) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 1.872007690000000, -6.228246035000000, 0.000000000000000 ] # a - [ 1.872007690000000, 6.228246035000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.365476460000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.758792150000000, 0.241207850000000, 0.250000000000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.241207850000000, 0.758792150000000, 0.750000000000000 ] mass: 162.500000 - symbol: Cl # 3 coordinates: [ 0.406826190000000, 0.593173810000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.593173810000000, 0.406826190000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.846193370000000, 0.153806630000000, 0.933074350000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.153806630000000, 0.846193370000000, 0.066925650000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.153806630000000, 0.846193370000000, 0.433074350000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.846193370000000, 0.153806630000000, 0.566925650000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.267092919901413, -0.080279423322428, 0.000000000000000 ] # a* - [ 0.267092919901413, 0.080279423322428, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119538917452169 ] # c*unit_cell: lattice: - [ 3.744015380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.456492069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.365476460000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.000000000000000, 0.241207850000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.500000000000000, 0.258792150000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.500000000000000, 0.741207850000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.000000000000000, 0.758792150000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.093173810000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.000000000000000, 0.406826190000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.153806630000000, 0.933074350000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.346193370000000, 0.066925650000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.346193370000000, 0.433074350000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.153806630000000, 0.566925650000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.593173810000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.906826190000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.653806630000000, 0.933074350000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.846193370000000, 0.066925650000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.846193370000000, 0.433074350000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.653806630000000, 0.566925650000000 ] mass: 35.453000 reduced_to: 10supercell: lattice: - [ 14.976061520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.456492069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.730952920000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.000000000000000, 0.241207850000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.250000000000000, 0.241207850000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.500000000000000, 0.241207850000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.750000000000000, 0.241207850000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.000000000000000, 0.241207850000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.250000000000000, 0.241207850000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 7 coordinates: [ 0.500000000000000, 0.241207850000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 8 coordinates: [ 0.750000000000000, 0.241207850000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 9 coordinates: [ 0.125000000000000, 0.258792150000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.375000000000000, 0.258792150000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.625000000000000, 0.258792150000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 12 coordinates: [ 0.875000000000000, 0.258792150000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 13 coordinates: [ 0.125000000000000, 0.258792150000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 14 coordinates: [ 0.375000000000000, 0.258792150000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 15 coordinates: [ 0.625000000000000, 0.258792150000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 16 coordinates: [ 0.875000000000000, 0.258792150000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 17 coordinates: [ 0.125000000000000, 0.741207850000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 18 coordinates: [ 0.375000000000000, 0.741207850000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 19 coordinates: [ 0.625000000000000, 0.741207850000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 20 coordinates: [ 0.875000000000000, 0.741207850000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 21 coordinates: [ 0.125000000000000, 0.741207850000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 22 coordinates: [ 0.375000000000000, 0.741207850000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 23 coordinates: [ 0.625000000000000, 0.741207850000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 1 - 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