# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16a56199-997e-4431-b2e0-b6ff72a6a9f2/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 SbIrS / Pca2_1 (29) / materials id 9270](https://mdr.nims.go.jp/datasets/8f680abd-cdda-4184-8491-888f0181b925) ## 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: "Pca2_1" number: 29 Hall_symbol: "P 2c -2ac"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.032614090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.020901150000000, 0.000000000000000 ] # b - 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symbol: Ir # 139 coordinates: [ 0.493556250000000, 0.256281830000000, 0.999352915000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 140 coordinates: [ 0.993556250000000, 0.256281830000000, 0.999352915000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 141 coordinates: [ 0.493556250000000, 0.589615163333333, 0.999352915000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 142 coordinates: [ 0.993556250000000, 0.589615163333333, 0.999352915000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 143 coordinates: [ 0.493556250000000, 0.922948496666667, 0.999352915000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 144 coordinates: [ 0.993556250000000, 0.922948496666667, 0.999352915000000 ] mass: 192.217000 reduced_to: 133born_effective_charge:- # 1 (S) - [ 0.259469780000000, -0.463307550000000, -0.016166150000000 ] - [ -0.114379110000000, 0.630640750000000, -0.016221090000000 ] - [ -0.276554500000000, 0.276089820000000, 0.043783220000000 ]- # 2 (S) - [ 0.259469780000000, -0.463307550000000, 0.016166150000000 ] - [ -0.114379110000000, 0.630640750000000, 0.016221090000000 ] - [ 0.276554500000000, -0.276089820000000, 0.043783220000000 ]- # 3 (S) - [ 0.259469780000000, 0.463307550000000, 0.016166150000000 ] - [ 0.114379110000000, 0.630640750000000, -0.016221090000000 ] - [ 0.276554500000000, 0.276089820000000, 0.043783220000000 ]- # 4 (S) - [ 0.259469780000000, 0.463307550000000, -0.016166150000000 ] - [ 0.114379110000000, 0.630640750000000, 0.016221090000000 ] - [ -0.276554500000000, -0.276089820000000, 0.043783220000000 ]- # 5 (Sb) - [ 3.680259440000000, 0.006396130000000, -0.204621860000000 ] - [ 0.244457900000000, 3.455779080000000, -0.307164150000000 ] - [ -0.040361740000000, -0.163940570000000, 3.680149270000000 ]- # 6 (Sb) - [ 3.680259440000000, 0.006396130000000, 0.204621860000000 ] - [ 0.244457900000000, 3.455779080000000, 0.307164150000000 ] - [ 0.040361740000000, 0.163940570000000, 3.680149270000000 ]- # 7 (Sb) - [ 3.680259440000000, -0.006396130000000, 0.204621860000000 ] - [ -0.244457900000000, 3.455779080000000, -0.307164150000000 ] - [ 0.040361740000000, -0.163940570000000, 3.680149270000000 ]- # 8 (Sb) - [ 3.680259440000000, -0.006396130000000, -0.204621860000000 ] - [ -0.244457900000000, 3.455779080000000, 0.307164150000000 ] - [ -0.040361740000000, 0.163940570000000, 3.680149270000000 ]- # 9 (Ir) - [ -3.939729220000000, 0.179811230000000, 0.580796160000000 ] - [ 0.525188670000000, -4.086419830000000, -0.581580730000000 ] - [ 0.447430700000000, -0.783035720000000, -3.723932490000000 ]- # 10 (Ir) - [ -3.939729220000000, 0.179811230000000, -0.580796160000000 ] - [ 0.525188670000000, -4.086419830000000, 0.581580730000000 ] - [ -0.447430700000000, 0.783035720000000, -3.723932490000000 ]- # 11 (Ir) - [ -3.939729220000000, -0.179811230000000, -0.580796160000000 ] - [ -0.525188670000000, -4.086419830000000, -0.581580730000000 ] - [ -0.447430700000000, -0.783035720000000, -3.723932490000000 ]- # 12 (Ir) - [ -3.939729220000000, -0.179811230000000, 0.580796160000000 ] - [ -0.525188670000000, -4.086419830000000, 0.581580730000000 ] - 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