# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bd990aa-9ddc-4e35-bfea-cf409a7a1b62/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 BaGa4S7 / Pmn2_1 (31) / materials id 4309](https://mdr.nims.go.jp/datasets/1156e6cb-39ab-4b18-869d-76783abfb4c6) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 14.809407569999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.170453760000000, 0.000000000000000 ] # b - 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symbol: Ga # 129 coordinates: [ 0.248043460000000, 0.157279295000000, 0.452368856666667 ] mass: 69.723000 reduced_to: 127 - symbol: Ga # 130 coordinates: [ 0.248043460000000, 0.657279295000000, 0.452368856666667 ] mass: 69.723000 reduced_to: 127 - symbol: Ga # 131 coordinates: [ 0.248043460000000, 0.157279295000000, 0.785702190000000 ] mass: 69.723000 reduced_to: 127 - symbol: Ga # 132 coordinates: [ 0.248043460000000, 0.657279295000000, 0.785702190000000 ] mass: 69.723000 reduced_to: 127 - symbol: Ba # 133 coordinates: [ 0.500000000000000, 0.329354495000000, 0.151971986666667 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 134 coordinates: [ 0.500000000000000, 0.829354495000000, 0.151971986666667 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 135 coordinates: [ 0.500000000000000, 0.329354495000000, 0.485305320000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 136 coordinates: [ 0.500000000000000, 0.829354495000000, 0.485305320000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 137 coordinates: [ 0.500000000000000, 0.329354495000000, 0.818638653333333 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 138 coordinates: [ 0.500000000000000, 0.829354495000000, 0.818638653333333 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 139 coordinates: [ 0.000000000000000, 0.170645505000000, 0.318638653333333 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 140 coordinates: [ 0.000000000000000, 0.670645505000000, 0.318638653333333 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 141 coordinates: [ 0.000000000000000, 0.170645505000000, 0.651971986666667 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 142 coordinates: [ 0.000000000000000, 0.670645505000000, 0.651971986666667 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 143 coordinates: [ 0.000000000000000, 0.170645505000000, 0.985305320000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 144 coordinates: [ 0.000000000000000, 0.670645505000000, 0.985305320000000 ] mass: 137.327000 reduced_to: 139born_effective_charge:- # 1 (S) - [ -1.656862450000000, -0.476280990000000, -0.326858040000000 ] - [ -0.391098470000000, -1.900728570000000, 0.278158420000000 ] - [ -0.488776010000000, 0.199881870000000, -2.291816630000000 ]- # 2 (S) - [ -1.656862450000000, -0.476280990000000, 0.326858040000000 ] - [ -0.391098470000000, -1.900728570000000, -0.278158420000000 ] - [ 0.488776010000000, -0.199881870000000, -2.291816630000000 ]- # 3 (S) - [ -1.656862450000000, 0.476280990000000, -0.326858040000000 ] - [ 0.391098470000000, -1.900728570000000, -0.278158420000000 ] - [ -0.488776010000000, -0.199881870000000, -2.291816630000000 ]- # 4 (S) - [ -1.656862450000000, 0.476280990000000, 0.326858040000000 ] - [ 0.391098470000000, -1.900728570000000, 0.278158420000000 ] - [ 0.488776010000000, 0.199881870000000, -2.291816630000000 ]- # 5 (S) - [ -2.204380190000000, -0.307931730000000, -0.627590550000000 ] - [ -0.311897430000000, -1.651858390000000, -0.330652920000000 ] - [ -0.479810160000000, -0.237178490000000, -2.067436980000000 ]- # 6 (S) - [ -2.204380190000000, -0.307931730000000, 0.627590550000000 ] - [ -0.311897430000000, -1.651858390000000, 0.330652920000000 ] - [ 0.479810160000000, 0.237178490000000, -2.067436980000000 ]- # 7 (S) - [ -2.204380190000000, 0.307931730000000, -0.627590550000000 ] - [ 0.311897430000000, -1.651858390000000, 0.330652920000000 ] - [ -0.479810160000000, 0.237178490000000, -2.067436980000000 ]- # 8 (S) - [ -2.204380190000000, 0.307931730000000, 0.627590550000000 ] - [ 0.311897430000000, -1.651858390000000, -0.330652920000000 ] - [ 0.479810160000000, -0.237178490000000, -2.067436980000000 ]- # 9 (S) - [ -2.072638110000000, 0.533261690000000, -0.273408130000000 ] - [ 0.576350170000000, -2.291267400000000, -0.169778380000000 ] - [ -0.052092420000000, -0.201928860000000, -1.631058920000000 ]- # 10 (S) - [ -2.072638110000000, 0.533261690000000, 0.273408130000000 ] - [ 0.576350170000000, -2.291267400000000, 0.169778380000000 ] - [ 0.052092420000000, 0.201928860000000, -1.631058920000000 ]- # 11 (S) - [ -2.406807990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.575824420000000, 0.271521200000000 ] - [ 0.000000000000000, 0.369604460000000, -1.781907380000000 ]- # 12 (S) - [ -2.406807990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.575824420000000, -0.271521200000000 ] - [ 0.000000000000000, -0.369604460000000, -1.781907380000000 ]- # 13 (S) - [ -2.072638110000000, -0.533261690000000, 0.273408130000000 ] - [ -0.576350170000000, -2.291267400000000, -0.169778380000000 ] - [ 0.052092420000000, -0.201928860000000, -1.631058920000000 ]- # 14 (S) - [ -2.072638110000000, -0.533261690000000, -0.273408130000000 ] - [ -0.576350170000000, -2.291267400000000, 0.169778380000000 ] - [ -0.052092420000000, 0.201928860000000, -1.631058920000000 ]- # 15 (Ga) - [ 2.730237610000000, -0.538869900000000, 0.453127980000000 ] - [ 0.207559370000000, 2.747580220000000, 0.242187840000000 ] - [ -0.351860630000000, -0.112916640000000, 2.539249720000000 ]- # 16 (Ga) - [ 2.730237610000000, -0.538869900000000, -0.453127980000000 ] - [ 0.207559370000000, 2.747580220000000, -0.242187840000000 ] - [ 0.351860630000000, 0.112916640000000, 2.539249720000000 ]- # 17 (Ga) - [ 2.730237610000000, 0.538869900000000, 0.453127980000000 ] - [ -0.207559370000000, 2.747580220000000, -0.242187840000000 ] - [ -0.351860630000000, 0.112916640000000, 2.539249720000000 ]- # 18 (Ga) - [ 2.730237610000000, 0.538869900000000, -0.453127980000000 ] - [ -0.207559370000000, 2.747580220000000, 0.242187840000000 ] - [ 0.351860630000000, -0.112916640000000, 2.539249720000000 ]- # 19 (Ga) - [ 2.726684360000000, 0.181114200000000, 0.358490770000000 ] - [ -0.485954120000000, 2.396081950000000, -0.227874140000000 ] - [ -0.521739470000000, 0.155360730000000, 2.782111520000000 ]- # 20 (Ga) - [ 2.726684360000000, 0.181114200000000, -0.358490770000000 ] - [ -0.485954120000000, 2.396081950000000, 0.227874140000000 ] - [ 0.521739470000000, -0.155360730000000, 2.782111520000000 ]- # 21 (Ga) - [ 2.726684360000000, -0.181114200000000, 0.358490770000000 ] - [ 0.485954120000000, 2.396081950000000, 0.227874140000000 ] - [ -0.521739470000000, -0.155360730000000, 2.782111520000000 ]- # 22 (Ga) - 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