# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71614078-6ec1-4dd9-883f-c157ea8c45f9/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 Sn(PS3)2 / R3 (146) / materials id 36381](https://mdr.nims.go.jp/datasets/328d07e1-a01d-4f59-8320-4f135cb03518) ## 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: "R3" number: 146 Hall_symbol: "R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Sn # 9 coordinates: [ 0.333723970000000, 0.333723970000001, 0.333723970000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.166960968691618, 0.096394958784877, 0.050993973589824 ] # a* - [ -0.166960967725966, 0.096394961359948, 0.050993973589824 ] # b* - [ -0.000000000965652, -0.192789920144825, 0.050993973589824 ] # c*unit_cell: lattice: - [ 5.989423820000000, -0.000000030000000, 0.000000000000000 ] # a - [ -2.994711870000000, 5.186993190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.610160369999999 ] # c points: - symbol: P # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.389643750000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.609628290000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722977080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.942961620000000 ] mass: 30.973762 reduced_to: 2 - 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symbol: S # 93 coordinates: [ 0.331979050000000, 0.494530930000000, 0.248727670000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 94 coordinates: [ 0.831979050000000, 0.494530930000000, 0.248727670000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 95 coordinates: [ 0.331979050000000, 0.994530930000000, 0.248727670000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 96 coordinates: [ 0.831979050000000, 0.994530930000000, 0.248727670000000 ] mass: 32.065000 reduced_to: 45 - symbol: Sn # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333723970000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333723970000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333723970000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333723970000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.667057310000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.667057310000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.667057310000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.667057310000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000390640000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000390640000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000390640000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000390640000000 ] mass: 118.710000 reduced_to: 97born_effective_charge:- # 1 (P) - [ 2.925987930000000, -1.066662460000000, -0.000000000000000 ] - [ 1.066662460000000, 2.925987930000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.631046850000000 ]- # 2 (P) - [ 2.995525120000000, 1.054589440000000, -0.000000000000000 ] - [ -1.054589430000000, 2.995525120000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.647422190000000 ]- # 3 (S) - [ -1.131293340000000, -0.221593390000000, 0.216785110000000 ] - [ -0.342515310000000, -2.403420640000000, -0.126238420000000 ] - [ 0.130507100000000, -0.070974790000000, -0.669647960000000 ]- # 4 (S) - [ -1.841122582479168, 0.752335410795973, -0.217718232995454 ] - [ 0.631413497318613, -1.693591397520833, -0.124622202385573 ] - [ -0.126719521558485, -0.077535068984534, -0.669647960000000 ]- # 5 (S) - [ -2.329655047030596, -0.349359147370112, 0.000933122995454 ] - [ -0.470281061244642, -1.205058932969404, 0.250860622385573 ] - [ -0.003787578441513, 0.148509858984533, -0.669647960000000 ]- # 6 (S) - [ -1.154728780000000, 0.239922270000000, 0.220016820000000 ] - [ 0.369788990000000, -2.391732840000000, 0.100312360000000 ] - 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