# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ebdc668-65e7-4c32-aa5c-5d4fe05bb6aa/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 CsSmO2 / P6_3/mmc (194) / materials id 7977](https://mdr.nims.go.jp/datasets/579634c4-5174-4c8a-adb5-04dc22695ea1) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.596967700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.798483850000000, 3.115065410000000, 0.000000000000000 ] # b - 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symbol: Sm # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 8supercell: lattice: - [ 14.387870800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.193935400000000, 12.460261640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.574997280000000 ] # c points: - symbol: O # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.084849080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.084849080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.084849080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.084849080000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.084849080000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Sm # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 106 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 109 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 110 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 113 - 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[ 0.000000000000000, 0.000000000000000, -2.454131290000000 ]- # 2 (O) - [ -2.755687159999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.755687159999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.454131290000000 ]- # 3 (O) - [ -2.755687159999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.755687159999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.454131290000000 ]- # 4 (O) - [ -2.755687160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.755687160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.454131290000000 ]- # 5 (Cs) - [ 1.095791080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.095791080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.958663890000000 ]- # 6 (Cs) - [ 1.095791080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.095791080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.958663890000000 ]- # 7 (Sm) - 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