# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e090d3c-85bd-41da-bb63-2ff8cca29f6a/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 InGaS3 / P6_1 (169) / materials id 504951](https://mdr.nims.go.jp/datasets/abb70b9e-275b-48c2-a95b-9c1697db9cbc) ## 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_1" number: 169 Hall_symbol: "P 61"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.683042250000000, -0.000000220000000, 0.000000000000000 ] # a - [ -3.341520950000000, 5.787684460000000, 0.000000000000000 ] # b - 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symbol: S # 117 coordinates: [ 0.352294005000000, 0.494230365000000, 0.669419960000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 118 coordinates: [ 0.852294005000000, 0.494230365000000, 0.669419960000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 119 coordinates: [ 0.352294005000000, 0.994230365000000, 0.669419960000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 120 coordinates: [ 0.852294005000000, 0.994230365000000, 0.669419960000000 ] mass: 32.065000 reduced_to: 117born_effective_charge:- # 1 (Ga) - [ 2.483164340000000, 0.633286930000000, 0.184774800000000 ] - [ -0.615519910000000, 2.522373840000000, 0.520547180000000 ] - [ -0.417434210000000, 0.528119590000000, 2.584280910000000 ]- # 2 (Ga) - [ 2.504878115932113, 0.602983452811659, -0.358419680301474 ] - [ -0.645823387208655, 2.500660064067886, 0.420293259931106 ] - [ -0.666082086238891, -0.097448833225752, 2.584280910000000 ]- # 3 (Ga) - [ 2.520264809042958, 0.636939872862276, 0.543194480301474 ] - [ -0.611866966922186, 2.485273370957041, 0.100253920068894 ] - [ 0.248647876238891, 0.625568423225752, 2.584280910000000 ]- # 4 (Ga) - [ 2.520264809042958, 0.636939872862276, -0.543194480301474 ] - [ -0.611866966922186, 2.485273370957041, -0.100253920068894 ] - [ -0.248647876238891, -0.625568423225752, 2.584280910000000 ]- # 5 (Ga) - [ 2.504878115932113, 0.602983452811659, 0.358419680301474 ] - [ -0.645823387208655, 2.500660064067886, -0.420293259931106 ] - [ 0.666082086238891, 0.097448833225752, 2.584280910000000 ]- # 6 (Ga) - [ 2.483164340000000, 0.633286930000000, -0.184774800000000 ] - [ -0.615519910000000, 2.522373840000000, -0.520547180000000 ] - [ 0.417434210000000, -0.528119590000000, 2.584280910000000 ]- # 7 (In) - [ 2.765700590000000, -0.484372700000000, -0.561195150000000 ] - [ 0.492455190000000, 2.844330630000000, 0.076902700000000 ] - [ -0.397099140000000, 0.073990860000000, 3.676820690000000 ]- # 8 (In) - [ 2.821173302087157, -0.524482373109443, -0.347197267973006 ] - [ 0.452345517007090, 2.788857917912842, -0.447557907656357 ] - [ -0.262627533629989, -0.306902512112772, 3.676820690000000 ]- # 9 (In) - 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