# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87f8ec66-d231-426b-8f88-8bbe20be8751/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 Sm2O3 / C2/m (12) / materials id 1745](https://mdr.nims.go.jp/datasets/71bc2840-78c7-486c-8633-3315da51a7f8) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.824681340000000, 0.824681340000000, 0.527282220000000 ] mass: 15.999400 - symbol: Sm # 10 coordinates: [ 0.033743180000000, 0.033743180000000, 0.311605100000000 ] mass: 150.360000 - symbol: Sm # 11 coordinates: [ 0.966256820000000, 0.966256820000000, 0.688394900000000 ] mass: 150.360000 - symbol: Sm # 12 coordinates: [ 0.309953710000000, 0.309953710000000, 0.362438290000000 ] mass: 150.360000 - symbol: Sm # 13 coordinates: [ 0.690046290000000, 0.690046290000000, 0.637561710000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.365117910000000, 0.365117910000000, 0.012148250000000 ] mass: 150.360000 - symbol: Sm # 15 coordinates: [ 0.634882090000000, 0.634882090000000, 0.987851750000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.070872155708230, -0.278004355188428, 0.012511773278065 ] # a* - [ 0.070872155708230, 0.278004355188428, 0.012511773278065 ] # b* - [ -0.000349865618785, 0.000000000000000, 0.115370169906252 ] # c*unit_cell: lattice: - [ 14.102363759999999, 0.000000000000000, 0.042766100000000 ] # a - [ 0.000000000000000, 3.597065950000000, 0.000000000000000 ] # b - [ -1.529386480000000, 0.000000000000000, 8.663113879999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.026469530000000, 0.500000000000000, 0.155604820000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.473530470000000, 0.000000000000000, 0.844395180000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.203345500000000, 0.000000000000000, 0.126309540000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.296654500000000, 0.500000000000000, 0.873690460000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.175318660000000, 0.000000000000000, 0.472717780000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.129148520000000, 0.000000000000000, 0.785356400000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.370851480000000, 0.500000000000000, 0.214643600000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.324681340000000, 0.500000000000000, 0.527282220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.526469530000000, 0.000000000000000, 0.155604820000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 12 coordinates: [ 0.973530470000000, 0.500000000000000, 0.844395180000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 13 coordinates: [ 0.703345500000000, 0.500000000000000, 0.126309540000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 14 coordinates: [ 0.796654500000000, 0.000000000000000, 0.873690460000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.675318660000000, 0.500000000000000, 0.472717780000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 16 coordinates: [ 0.629148520000000, 0.500000000000000, 0.785356400000000 ] mass: 15.999400 reduced_to: 7 - 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symbol: Sm # 26 coordinates: [ 0.966256820000000, 0.000000000000000, 0.688394900000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sm # 27 coordinates: [ 0.809953710000000, 0.500000000000000, 0.362438290000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 28 coordinates: [ 0.690046290000000, 0.000000000000000, 0.637561710000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 29 coordinates: [ 0.865117910000000, 0.500000000000000, 0.012148250000000 ] mass: 150.360000 reduced_to: 23 - symbol: Sm # 30 coordinates: [ 0.634882090000000, 0.000000000000000, 0.987851750000000 ] mass: 150.360000 reduced_to: 24supercell: lattice: - [ 14.102363759999999, 0.000000000000000, 0.042766100000000 ] # a - [ 0.000000000000000, 10.791197850000000, 0.000000000000000 ] # b - [ -1.529386480000000, 0.000000000000000, 8.663113879999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Sm # 57 coordinates: [ 0.033743180000000, 0.666666666666667, 0.311605100000000 ] mass: 150.360000 reduced_to: 55 - symbol: Sm # 58 coordinates: [ 0.466256820000000, 0.166666666666667, 0.688394900000000 ] mass: 150.360000 reduced_to: 58 - symbol: Sm # 59 coordinates: [ 0.466256820000000, 0.500000000000000, 0.688394900000000 ] mass: 150.360000 reduced_to: 58 - symbol: Sm # 60 coordinates: [ 0.466256820000000, 0.833333333333333, 0.688394900000000 ] mass: 150.360000 reduced_to: 58 - symbol: Sm # 61 coordinates: [ 0.309953710000000, 0.000000000000000, 0.362438290000000 ] mass: 150.360000 reduced_to: 61 - symbol: Sm # 62 coordinates: [ 0.309953710000000, 0.333333333333333, 0.362438290000000 ] mass: 150.360000 reduced_to: 61 - symbol: Sm # 63 coordinates: [ 0.309953710000000, 0.666666666666667, 0.362438290000000 ] mass: 150.360000 reduced_to: 61 - symbol: Sm # 64 coordinates: [ 0.190046290000000, 0.166666666666667, 0.637561710000000 ] mass: 150.360000 reduced_to: 64 - symbol: Sm # 65 coordinates: [ 0.190046290000000, 0.500000000000000, 0.637561710000000 ] mass: 150.360000 reduced_to: 64 - symbol: Sm # 66 coordinates: [ 0.190046290000000, 0.833333333333333, 0.637561710000000 ] mass: 150.360000 reduced_to: 64 - symbol: Sm # 67 coordinates: [ 0.365117910000000, 0.000000000000000, 0.012148250000000 ] mass: 150.360000 reduced_to: 67 - symbol: Sm # 68 coordinates: [ 0.365117910000000, 0.333333333333333, 0.012148250000000 ] mass: 150.360000 reduced_to: 67 - symbol: Sm # 69 coordinates: [ 0.365117910000000, 0.666666666666667, 0.012148250000000 ] mass: 150.360000 reduced_to: 67 - symbol: Sm # 70 coordinates: [ 0.134882090000000, 0.166666666666667, 0.987851750000000 ] mass: 150.360000 reduced_to: 70 - symbol: Sm # 71 coordinates: [ 0.134882090000000, 0.500000000000000, 0.987851750000000 ] mass: 150.360000 reduced_to: 70 - symbol: Sm # 72 coordinates: [ 0.134882090000000, 0.833333333333333, 0.987851750000000 ] mass: 150.360000 reduced_to: 70 - symbol: Sm # 73 coordinates: [ 0.533743180000000, 0.166666666666667, 0.311605100000000 ] mass: 150.360000 reduced_to: 55 - symbol: Sm # 74 coordinates: [ 0.533743180000000, 0.500000000000000, 0.311605100000000 ] mass: 150.360000 reduced_to: 55 - symbol: Sm # 75 coordinates: [ 0.533743180000000, 0.833333333333333, 0.311605100000000 ] mass: 150.360000 reduced_to: 55 - symbol: Sm # 76 coordinates: [ 0.966256820000000, 0.000000000000000, 0.688394900000000 ] mass: 150.360000 reduced_to: 58 - symbol: Sm # 77 coordinates: [ 0.966256820000000, 0.333333333333333, 0.688394900000000 ] mass: 150.360000 reduced_to: 58 - symbol: Sm # 78 coordinates: [ 0.966256820000000, 0.666666666666667, 0.688394900000000 ] mass: 150.360000 reduced_to: 58 - symbol: Sm # 79 coordinates: [ 0.809953710000000, 0.166666666666667, 0.362438290000000 ] mass: 150.360000 reduced_to: 61 - symbol: Sm # 80 coordinates: [ 0.809953710000000, 0.500000000000000, 0.362438290000000 ] mass: 150.360000 reduced_to: 61 - symbol: Sm # 81 coordinates: [ 0.809953710000000, 0.833333333333333, 0.362438290000000 ] mass: 150.360000 reduced_to: 61 - symbol: Sm # 82 coordinates: [ 0.690046290000000, 0.000000000000000, 0.637561710000000 ] mass: 150.360000 reduced_to: 64 - symbol: Sm # 83 coordinates: [ 0.690046290000000, 0.333333333333333, 0.637561710000000 ] mass: 150.360000 reduced_to: 64 - symbol: Sm # 84 coordinates: [ 0.690046290000000, 0.666666666666667, 0.637561710000000 ] mass: 150.360000 reduced_to: 64 - symbol: Sm # 85 coordinates: [ 0.865117910000000, 0.166666666666667, 0.012148250000000 ] mass: 150.360000 reduced_to: 67 - symbol: Sm # 86 coordinates: [ 0.865117910000000, 0.500000000000000, 0.012148250000000 ] mass: 150.360000 reduced_to: 67 - symbol: Sm # 87 coordinates: [ 0.865117910000000, 0.833333333333333, 0.012148250000000 ] mass: 150.360000 reduced_to: 67 - symbol: Sm # 88 coordinates: [ 0.634882090000000, 0.000000000000000, 0.987851750000000 ] mass: 150.360000 reduced_to: 70 - symbol: Sm # 89 coordinates: [ 0.634882090000000, 0.333333333333333, 0.987851750000000 ] mass: 150.360000 reduced_to: 70 - symbol: Sm # 90 coordinates: [ 0.634882090000000, 0.666666666666667, 0.987851750000000 ] mass: 150.360000 reduced_to: 70born_effective_charge:- # 1 (O) - [ -2.282665100000000, 0.000000000000000, 0.015940340000000 ] - [ 0.000000000000000, -2.818339840000000, 0.000000000000000 ] - [ 0.087655360000000, 0.000000000000000, -2.614873110000000 ]- # 2 (O) - [ -2.458617370000000, 0.000000000000000, 0.340617840000000 ] - [ 0.000000000000000, -2.675225130000000, 0.000000000000000 ] - [ 0.285905780000000, 0.000000000000000, -2.642857310000000 ]- # 3 (O) - [ -2.458617370000000, 0.000000000000000, 0.340617840000000 ] - [ 0.000000000000000, -2.675225130000000, 0.000000000000000 ] - [ 0.285905780000000, 0.000000000000000, -2.642857310000000 ]- # 4 (O) - [ -2.364014250000000, 0.000000000000000, -0.459185110000000 ] - [ 0.000000000000000, -2.564506740000000, -0.000000000000000 ] - [ -0.491269320000000, -0.000000000000000, -2.768459660000000 ]- # 5 (O) - [ -2.364014250000000, 0.000000000000000, -0.459185110000000 ] - [ 0.000000000000000, -2.564506740000000, -0.000000000000000 ] - [ -0.491269320000000, -0.000000000000000, -2.768459660000000 ]- # 6 (O) - [ -2.832437960000000, -0.000000000000000, -0.070502810000000 ] - [ -0.000000000000000, -2.390090210000000, -0.000000000000000 ] - [ -0.033099920000000, -0.000000000000000, -2.587010830000000 ]- # 7 (O) - [ -2.397563120000000, 0.000000000000000, -0.039674680000000 ] - [ 0.000000000000000, -2.815854920000000, -0.000000000000000 ] - [ -0.017398690000000, -0.000000000000000, -2.609843090000000 ]- # 8 (O) - [ -2.397563120000000, 0.000000000000000, -0.039674680000000 ] - [ 0.000000000000000, -2.815854920000000, -0.000000000000000 ] - [ -0.017398690000000, -0.000000000000000, -2.609843090000000 ]- # 9 (O) - [ -2.832437960000000, -0.000000000000000, -0.070502810000000 ] - [ -0.000000000000000, -2.390090210000000, -0.000000000000000 ] - [ -0.033099920000000, -0.000000000000000, -2.587010830000000 ]- # 10 (Sm) - [ 3.803343670000000, -0.000000000000000, 0.412634350000000 ] - [ -0.000000000000000, 4.151128770000000, 0.000000000000000 ] - [ 0.390552100000000, 0.000000000000000, 3.896998540000000 ]- # 11 (Sm) - [ 3.803343670000000, -0.000000000000000, 0.412634350000000 ] - [ -0.000000000000000, 4.151128770000000, 0.000000000000000 ] - 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