# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b0a84af-4815-4b87-8490-7a296ae3caad/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 SrTiN2 / P4/nmm (129) / materials id 9517](https://mdr.nims.go.jp/datasets/e421114b-d964-4634-a98d-00d1567aba9e) ## 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, 2 ]primitive_cell: lattice: - [ 3.860936769999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.860936769999999, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.259004500609835, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130554090201941 ] # c*unit_cell: lattice: - [ 3.860936770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.860936770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.659660440000000 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.824804040000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.175195960000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.413928140000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.586071860000000 ] mass: 47.867000 reduced_to: 6 - 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symbol: Ti # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.293035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.293035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.293035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.293035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.793035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.793035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.793035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.793035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.793035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.793035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.793035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.793035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Ti # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.793035930000000 ] mass: 47.867000 reduced_to: 91 - symbol: Sr # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.081001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.081001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.081001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.081001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.081001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.081001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.081001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.081001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.081001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.581001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.581001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.581001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.581001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.581001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.581001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.581001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.581001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.581001815000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.418998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.418998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.418998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.418998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.418998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.418998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.418998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.418998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.418998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 136 coordinates: [ 0.000000000000000, 0.166666666666667, 0.918998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 137 coordinates: [ 0.333333333333333, 0.166666666666667, 0.918998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 138 coordinates: [ 0.666666666666667, 0.166666666666667, 0.918998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.918998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 140 coordinates: [ 0.333333333333333, 0.500000000000000, 0.918998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 141 coordinates: [ 0.666666666666667, 0.500000000000000, 0.918998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 142 coordinates: [ 0.000000000000000, 0.833333333333333, 0.918998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 143 coordinates: [ 0.333333333333333, 0.833333333333333, 0.918998185000000 ] mass: 87.620000 reduced_to: 127 - symbol: Sr # 144 coordinates: [ 0.666666666666667, 0.833333333333333, 0.918998185000000 ] mass: 87.620000 reduced_to: 127born_effective_charge:- # 1 (N) - [ -2.460419240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.460419240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.696891980000000 ]- # 2 (N) - [ -2.460419240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.460419240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.696891980000000 ]- # 3 (N) - [ -7.489248190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -7.489248190000000, 0.000000000000000 ] - 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