# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa511378-5db4-4862-b7b1-bc0206a457b5/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 Na2PdS2 / Cmc2_1 (36) / materials id 10223](https://mdr.nims.go.jp/datasets/869cb710-36dd-4d7d-b2e4-ca7f26ae93fc) ## 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: "Cmc2_1" number: 36 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:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.765566635000000, -5.147365405000000, 0.000000000000000 ] # a - [ 1.765566635000000, 5.147365405000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.766799750000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.569493260000000, 0.430506740000000, 0.875875100000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.430506740000000, 0.569493260000000, 0.375875100000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.170513470000000, 0.829486530000000, 0.588506950000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.829486530000000, 0.170513470000000, 0.088506950000000 ] mass: 22.989769 - symbol: S # 5 coordinates: [ 0.450241940000000, 0.549758060000000, 0.633972660000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.549758060000000, 0.450241940000000, 0.133972660000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.282132170000000, 0.717867830000000, 0.870422620000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.717867830000000, 0.282132170000000, 0.370422620000000 ] mass: 32.065000 - symbol: Pd # 9 coordinates: [ 0.865316890000000, 0.134683110000000, 0.751222660000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.134683110000000, 0.865316890000000, 0.251222660000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.283195202088762, -0.097137071231491, 0.000000000000000 ] # a* - [ 0.283195202088762, 0.097137071231491, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.092878108929257 ] # c*unit_cell: lattice: - [ 3.531133270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.294730810000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.766799750000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.930506740000000, 0.875875100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.569493260000000, 0.375875100000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.829486530000000, 0.588506950000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.670513470000000, 0.088506950000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.430506740000000, 0.875875100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.069493260000000, 0.375875100000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.329486530000000, 0.588506950000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.170513470000000, 0.088506950000000 ] mass: 22.989769 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.549758060000000, 0.633972660000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.950241940000000, 0.133972660000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.717867830000000, 0.870422620000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.782132170000000, 0.370422620000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.049758060000000, 0.633972660000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.450241940000000, 0.133972660000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.500000000000000, 0.217867830000000, 0.870422620000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.282132170000000, 0.370422620000000 ] mass: 32.065000 reduced_to: 12 - symbol: Pd # 17 coordinates: [ 0.500000000000000, 0.634683110000000, 0.751222660000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.000000000000000, 0.865316890000000, 0.251222660000000 ] mass: 106.420000 reduced_to: 18 - symbol: Pd # 19 coordinates: [ 0.000000000000000, 0.134683110000000, 0.751222660000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 20 coordinates: [ 0.500000000000000, 0.365316890000000, 0.251222660000000 ] mass: 106.420000 reduced_to: 18supercell: lattice: - [ 10.593399810000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.589461620000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.766799750000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.166666666666667, 0.465253370000000, 0.875875100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.465253370000000, 0.875875100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.833333333333333, 0.465253370000000, 0.875875100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.166666666666667, 0.965253370000000, 0.875875100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.965253370000000, 0.875875100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.833333333333333, 0.965253370000000, 0.875875100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.284746630000000, 0.375875100000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.284746630000000, 0.375875100000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.284746630000000, 0.375875100000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.784746630000000, 0.375875100000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.784746630000000, 0.375875100000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.784746630000000, 0.375875100000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.414743265000000, 0.588506950000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.414743265000000, 0.588506950000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.414743265000000, 0.588506950000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.914743265000000, 0.588506950000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.914743265000000, 0.588506950000000 ] mass: 22.989769 reduced_to: 13 - 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