# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6f81ec9-0917-4f69-b66e-93da25931e48/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 Pr4Se3O4 / Amm2 (38) / materials id 30192](https://mdr.nims.go.jp/datasets/1d8e9264-8688-4a9c-be28-deea2ba9b40b) ## 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: "Amm2" number: 38 Hall_symbol: "A 2 -2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.440131820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.009621255000000, 6.467200990000000 ] # b - [ 0.000000000000000, -2.009621255000000, 6.467200990000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.500000000000000, 0.999172560000000, 0.999172560000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.000000000000000, 0.018555890000000, 0.018555890000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.735719640000000, 0.685037390000000, 0.685037390000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.264280360000000, 0.685037390000000, 0.685037390000000 ] mass: 140.907650 - symbol: O # 5 coordinates: [ 0.743071240000000, 0.088842530000000, 0.088842530000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.256928760000000, 0.088842530000000, 0.088842530000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.586304760000000, 0.586304760000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.617613110000000, 0.617613110000000 ] mass: 15.999400 - symbol: Se # 9 coordinates: [ 0.853609950000000, 0.359518560000000, 0.359518560000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.146390050000000, 0.359518560000000, 0.359518560000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.306236800000000, 0.306236800000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.118481561819967, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.248803100960434, 0.077313199446427 ] # b* - [ 0.000000000000000, -0.248803100960434, 0.077313199446427 ] # c*unit_cell: lattice: - [ 8.440131820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.019242510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.934401980000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.999172560000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.018555890000000 ] mass: 140.907650 reduced_to: 2 - 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