# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/900a18aa-b64d-4006-9184-2328efc2dc0d/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 CsPd2Cl5 / Pnma (62) / materials id 29988](https://mdr.nims.go.jp/datasets/22892e32-de23-48a3-ae3b-49090dfac4c7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 15.389364770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.458706520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.325978360000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.915235080000000, 0.918216310000000, 0.528631590000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.584764920000000, 0.081783690000000, 0.028631590000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.084764920000000, 0.418216310000000, 0.471368410000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.415235080000000, 0.581783690000000, 0.971368410000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.084764920000000, 0.081783690000000, 0.471368410000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.415235080000000, 0.918216310000000, 0.971368410000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.915235080000000, 0.581783690000000, 0.528631590000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.584764920000000, 0.418216310000000, 0.028631590000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.180289770000000, 0.928271480000000, 0.914303020000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.319710230000000, 0.071728520000000, 0.414303020000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.819710230000000, 0.428271480000000, 0.085696980000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.680289770000000, 0.571728520000000, 0.585696980000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.991731450000000, 0.250000000000000, 0.014688610000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.508268550000000, 0.750000000000000, 0.514688610000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.008268550000000, 0.750000000000000, 0.985311390000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.491731450000000, 0.250000000000000, 0.485311390000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.319710230000000, 0.428271480000000, 0.414303020000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.180289770000000, 0.571728520000000, 0.914303020000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.680289770000000, 0.928271480000000, 0.585696980000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.819710230000000, 0.071728520000000, 0.085696980000000 ] mass: 35.453000 - symbol: Pd # 21 coordinates: [ 0.047360260000000, 0.916877680000000, 0.735726890000000 ] mass: 106.420000 - symbol: Pd # 22 coordinates: [ 0.452639740000000, 0.083122320000000, 0.235726890000000 ] mass: 106.420000 - symbol: Pd # 23 coordinates: [ 0.952639740000000, 0.416877680000000, 0.264273110000000 ] mass: 106.420000 - symbol: Pd # 24 coordinates: [ 0.547360260000000, 0.583122320000000, 0.764273110000000 ] mass: 106.420000 - symbol: Pd # 25 coordinates: [ 0.952639740000000, 0.083122320000000, 0.264273110000000 ] mass: 106.420000 - symbol: Pd # 26 coordinates: [ 0.547360260000000, 0.916877680000000, 0.764273110000000 ] mass: 106.420000 - symbol: Pd # 27 coordinates: [ 0.047360260000000, 0.583122320000000, 0.735726890000000 ] mass: 106.420000 - symbol: Pd # 28 coordinates: [ 0.452639740000000, 0.416877680000000, 0.235726890000000 ] mass: 106.420000 - symbol: Cs # 29 coordinates: [ 0.737588340000000, 0.250000000000000, 0.584780670000000 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.762411660000000, 0.750000000000000, 0.084780670000000 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.262411660000000, 0.750000000000000, 0.415219330000000 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.237588340000000, 0.250000000000000, 0.915219330000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.064979940039461, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.095614118063999, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.187758930361106 ] # c*unit_cell: lattice: - [ 15.389364770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.458706520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.325978360000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.915235080000000, 0.918216310000000, 0.528631590000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.584764920000000, 0.081783690000000, 0.028631590000000 ] mass: 35.453000 reduced_to: 2 - 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symbol: Pd # 21 coordinates: [ 0.047360260000000, 0.916877680000000, 0.735726890000000 ] mass: 106.420000 reduced_to: 21 - symbol: Pd # 22 coordinates: [ 0.452639740000000, 0.083122320000000, 0.235726890000000 ] mass: 106.420000 reduced_to: 22 - symbol: Pd # 23 coordinates: [ 0.952639740000000, 0.416877680000000, 0.264273110000000 ] mass: 106.420000 reduced_to: 23 - symbol: Pd # 24 coordinates: [ 0.547360260000000, 0.583122320000000, 0.764273110000000 ] mass: 106.420000 reduced_to: 24 - symbol: Pd # 25 coordinates: [ 0.952639740000000, 0.083122320000000, 0.264273110000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 26 coordinates: [ 0.547360260000000, 0.916877680000000, 0.764273110000000 ] mass: 106.420000 reduced_to: 26 - symbol: Pd # 27 coordinates: [ 0.047360260000000, 0.583122320000000, 0.735726890000000 ] mass: 106.420000 reduced_to: 27 - symbol: Pd # 28 coordinates: [ 0.452639740000000, 0.416877680000000, 0.235726890000000 ] mass: 106.420000 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.737588340000000, 0.250000000000000, 0.584780670000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.762411660000000, 0.750000000000000, 0.084780670000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.262411660000000, 0.750000000000000, 0.415219330000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.237588340000000, 0.250000000000000, 0.915219330000000 ] mass: 132.905452 reduced_to: 32supercell: lattice: - [ 15.389364770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.917413040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.651956719999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.915235080000000, 0.459108155000000, 0.264315795000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.915235080000000, 0.959108155000000, 0.264315795000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.915235080000000, 0.459108155000000, 0.764315795000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.915235080000000, 0.959108155000000, 0.764315795000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Cl # 77 coordinates: [ 0.819710230000000, 0.035864260000000, 0.042848490000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.819710230000000, 0.535864260000000, 0.042848490000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.819710230000000, 0.035864260000000, 0.542848490000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.819710230000000, 0.535864260000000, 0.542848490000000 ] mass: 35.453000 reduced_to: 77 - symbol: Pd # 81 coordinates: [ 0.047360260000000, 0.458438840000000, 0.367863445000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 82 coordinates: [ 0.047360260000000, 0.958438840000000, 0.367863445000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 83 coordinates: [ 0.047360260000000, 0.458438840000000, 0.867863445000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 84 coordinates: [ 0.047360260000000, 0.958438840000000, 0.867863445000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 85 coordinates: [ 0.452639740000000, 0.041561160000000, 0.117863445000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 86 coordinates: [ 0.452639740000000, 0.541561160000000, 0.117863445000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 87 coordinates: [ 0.452639740000000, 0.041561160000000, 0.617863445000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 88 coordinates: [ 0.452639740000000, 0.541561160000000, 0.617863445000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 89 coordinates: [ 0.952639740000000, 0.208438840000000, 0.132136555000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 90 coordinates: [ 0.952639740000000, 0.708438840000000, 0.132136555000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 91 coordinates: [ 0.952639740000000, 0.208438840000000, 0.632136555000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 92 coordinates: [ 0.952639740000000, 0.708438840000000, 0.632136555000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 93 coordinates: [ 0.547360260000000, 0.291561160000000, 0.382136555000000 ] mass: 106.420000 reduced_to: 93 - symbol: Pd # 94 coordinates: [ 0.547360260000000, 0.791561160000000, 0.382136555000000 ] mass: 106.420000 reduced_to: 93 - 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