# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aeb506ea-690d-4f8c-b9d9-ae626e31d788/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 Ba(LuS2)2 / Pnma (62) / materials id 984052](https://mdr.nims.go.jp/datasets/853af778-63fa-48a8-9382-5dd246eef16b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.008279200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.925600030000000, 0.000000000000000 ] # b - 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symbol: Lu # 10 coordinates: [ 0.922039550000000, 0.750000000000000, 0.600899280000000 ] mass: 174.966800 - symbol: Lu # 11 coordinates: [ 0.077960450000000, 0.250000000000000, 0.399100720000000 ] mass: 174.966800 - symbol: Lu # 12 coordinates: [ 0.422039550000000, 0.750000000000000, 0.899100720000000 ] mass: 174.966800 - symbol: S # 13 coordinates: [ 0.477273810000000, 0.250000000000000, 0.782857040000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.022726190000000, 0.750000000000000, 0.282857040000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.977273810000000, 0.250000000000000, 0.717142960000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.522726190000000, 0.750000000000000, 0.217142960000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.877240400000000, 0.250000000000000, 0.477397600000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.622759600000000, 0.750000000000000, 0.977397600000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.377240400000000, 0.250000000000000, 0.022602400000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.122759600000000, 0.750000000000000, 0.522602400000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.792661560000000, 0.250000000000000, 0.157978160000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.707338440000000, 0.750000000000000, 0.657978160000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.292661560000000, 0.250000000000000, 0.342021840000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.207338440000000, 0.750000000000000, 0.842021840000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.580348050000000, 0.250000000000000, 0.423104070000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.919651950000000, 0.750000000000000, 0.923104070000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.080348050000000, 0.250000000000000, 0.076895930000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.419651950000000, 0.750000000000000, 0.576895930000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.083275878528874, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: S # 25 coordinates: [ 0.580348050000000, 0.250000000000000, 0.423104070000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.919651950000000, 0.750000000000000, 0.923104070000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.080348050000000, 0.250000000000000, 0.076895930000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.419651950000000, 0.750000000000000, 0.576895930000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 12.008279200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.702400120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.129392770000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.241988330000000, 0.062500000000000, 0.663017460000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.241988330000000, 0.312500000000000, 0.663017460000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.241988330000000, 0.562500000000000, 0.663017460000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.241988330000000, 0.812500000000000, 0.663017460000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.258011670000000, 0.187500000000000, 0.163017460000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.258011670000000, 0.437500000000000, 0.163017460000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.258011670000000, 0.687500000000000, 0.163017460000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.258011670000000, 0.937500000000000, 0.163017460000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.741988330000000, 0.062500000000000, 0.836982540000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.741988330000000, 0.312500000000000, 0.836982540000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.741988330000000, 0.562500000000000, 0.836982540000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.741988330000000, 0.812500000000000, 0.836982540000000 ] mass: 137.327000 reduced_to: 9 - 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symbol: S # 85 coordinates: [ 0.707338440000000, 0.187500000000000, 0.657978160000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.707338440000000, 0.437500000000000, 0.657978160000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.707338440000000, 0.687500000000000, 0.657978160000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.707338440000000, 0.937500000000000, 0.657978160000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.292661560000000, 0.062500000000000, 0.342021840000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.292661560000000, 0.312500000000000, 0.342021840000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.292661560000000, 0.562500000000000, 0.342021840000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.292661560000000, 0.812500000000000, 0.342021840000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.207338440000000, 0.187500000000000, 0.842021840000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.207338440000000, 0.437500000000000, 0.842021840000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.207338440000000, 0.687500000000000, 0.842021840000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.207338440000000, 0.937500000000000, 0.842021840000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.580348050000000, 0.062500000000000, 0.423104070000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.580348050000000, 0.312500000000000, 0.423104070000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.580348050000000, 0.562500000000000, 0.423104070000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.580348050000000, 0.812500000000000, 0.423104070000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.919651950000000, 0.187500000000000, 0.923104070000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.919651950000000, 0.437500000000000, 0.923104070000000 ] mass: 32.065000 reduced_to: 101 - 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