# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ceed86c-3e7a-4cc8-bd2d-6257d3ce115e/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 NaSmTiO4 / P4/nmm (129) / materials id 9489](https://mdr.nims.go.jp/datasets/a374b018-b44e-4ba0-98df-81ce344dfd64) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.698887780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.698887780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.866006440000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.931271300000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.068728700000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.595622240000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.404377760000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229069360000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229069360000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770930640000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770930640000000 ] mass: 15.999400 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.582861350000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.417138650000000 ] mass: 22.989769 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.267576320000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732423680000000 ] mass: 47.867000 - symbol: Sm # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.106587860000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.893412140000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.270351537942576, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.270351537942576, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077724195511906 ] # c*unit_cell: lattice: - [ 3.698887780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.698887780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.866006440000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.931271300000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.267576320000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732423680000000 ] mass: 47.867000 reduced_to: 12 - symbol: Sm # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.106587860000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.893412140000000 ] mass: 150.360000 reduced_to: 14supercell: lattice: - [ 11.096663340000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.096663340000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.866006440000000 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.931271300000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.931271300000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.931271300000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.770930640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770930640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.770930640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.770930640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.770930640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.770930640000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770930640000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.770930640000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.770930640000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.770930640000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.770930640000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.770930640000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.770930640000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.770930640000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.770930640000000 ] mass: 15.999400 reduced_to: 64 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.582861350000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.582861350000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.582861350000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.582861350000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.582861350000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.582861350000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.582861350000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.582861350000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.582861350000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.417138650000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.417138650000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.417138650000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.417138650000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.417138650000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.417138650000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.417138650000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.417138650000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.417138650000000 ] mass: 22.989769 reduced_to: 82 - symbol: Ti # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.267576320000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.267576320000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.267576320000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.267576320000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.267576320000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.267576320000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.267576320000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.267576320000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.267576320000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.732423680000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732423680000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.732423680000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.732423680000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.732423680000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.732423680000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.732423680000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.732423680000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.732423680000000 ] mass: 47.867000 reduced_to: 100 - symbol: Sm # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.106587860000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.106587860000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.106587860000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.106587860000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.106587860000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.106587860000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.106587860000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.106587860000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.106587860000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.893412140000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.893412140000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.893412140000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.893412140000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.893412140000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.893412140000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.893412140000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.893412140000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.893412140000000 ] mass: 150.360000 reduced_to: 118born_effective_charge:- # 1 (O) - [ -2.387024520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.387024520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.414700410000000 ]- # 2 (O) - [ -2.387024520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.387024520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.414700410000000 ]- # 3 (O) - [ -1.177678720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.177678710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.514258500000000 ]- # 4 (O) - [ -1.177678720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.177678710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.514258500000000 ]- # 5 (O) - [ -4.686939890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.061377580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.407838520000000 ]- # 6 (O) - [ -2.061377580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.686939890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.407838520000000 ]- # 7 (O) - 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