# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97806019-f305-434a-885a-dcf2b76fbb8f/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 SrB4O7 / Pmn2_1 (31) / materials id 5540](https://mdr.nims.go.jp/datasets/d90861fe-dc4b-44ab-ade2-158e410c8686) ## 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: - [ 10.730173750000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.426651310000000, 0.000000000000000 ] # b - 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symbol: O # 120 coordinates: [ 0.000000000000000, 0.636989415000000, 0.807571913333333 ] mass: 15.999400 reduced_to: 115 - symbol: O # 121 coordinates: [ 0.865040610000000, 0.113542640000000, 0.289201606666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.865040610000000, 0.613542640000000, 0.289201606666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.865040610000000, 0.113542640000000, 0.622534940000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.865040610000000, 0.613542640000000, 0.622534940000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.865040610000000, 0.113542640000000, 0.955868273333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.865040610000000, 0.613542640000000, 0.955868273333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.859175160000000, 0.428112740000000, 0.152862530000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.859175160000000, 0.928112740000000, 0.152862530000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.859175160000000, 0.428112740000000, 0.486195863333333 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.859175160000000, 0.928112740000000, 0.486195863333333 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.859175160000000, 0.428112740000000, 0.819529196666667 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.859175160000000, 0.928112740000000, 0.819529196666667 ] mass: 15.999400 reduced_to: 127 - symbol: Sr # 133 coordinates: [ 0.500000000000000, 0.144059560000000, 0.167304916666667 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 134 coordinates: [ 0.500000000000000, 0.644059560000000, 0.167304916666667 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 135 coordinates: [ 0.500000000000000, 0.144059560000000, 0.500638250000000 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 136 coordinates: [ 0.500000000000000, 0.644059560000000, 0.500638250000000 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 137 coordinates: [ 0.500000000000000, 0.144059560000000, 0.833971583333333 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 138 coordinates: [ 0.500000000000000, 0.644059560000000, 0.833971583333333 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 139 coordinates: [ 0.000000000000000, 0.355940440000000, 0.000638250000000 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 140 coordinates: [ 0.000000000000000, 0.855940440000000, 0.000638250000000 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 141 coordinates: [ 0.000000000000000, 0.355940440000000, 0.333971583333333 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 142 coordinates: [ 0.000000000000000, 0.855940440000000, 0.333971583333333 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 143 coordinates: [ 0.000000000000000, 0.355940440000000, 0.667304916666667 ] mass: 87.620000 reduced_to: 139 - symbol: Sr # 144 coordinates: [ 0.000000000000000, 0.855940440000000, 0.667304916666667 ] mass: 87.620000 reduced_to: 139born_effective_charge:- # 1 (B) - [ 2.484910010000000, 0.068873710000000, 0.082809670000000 ] - [ 0.220336060000000, 2.384505980000000, 0.085325600000000 ] - [ -0.102846240000000, 0.007971680000000, 2.499755290000000 ]- # 2 (B) - [ 2.484910010000000, 0.068873710000000, -0.082809670000000 ] - [ 0.220336060000000, 2.384505980000000, -0.085325600000000 ] - [ 0.102846240000000, -0.007971680000000, 2.499755290000000 ]- # 3 (B) - [ 2.581683960000000, 0.123978200000000, 0.207878930000000 ] - [ -0.047921180000000, 2.523010720000000, -0.069980250000000 ] - [ -0.036680640000000, 0.018827400000000, 2.381530470000000 ]- # 4 (B) - [ 2.581683960000000, 0.123978200000000, -0.207878930000000 ] - [ -0.047921180000000, 2.523010720000000, 0.069980250000000 ] - [ 0.036680640000000, -0.018827400000000, 2.381530470000000 ]- # 5 (B) - [ 2.581683960000000, -0.123978200000000, 0.207878930000000 ] - [ 0.047921180000000, 2.523010720000000, 0.069980250000000 ] - [ -0.036680640000000, -0.018827400000000, 2.381530470000000 ]- # 6 (B) - [ 2.581683960000000, -0.123978200000000, -0.207878930000000 ] - [ 0.047921180000000, 2.523010720000000, -0.069980250000000 ] - [ 0.036680640000000, 0.018827400000000, 2.381530470000000 ]- # 7 (B) - [ 2.484910010000000, -0.068873710000000, 0.082809670000000 ] - [ -0.220336060000000, 2.384505980000000, -0.085325600000000 ] - [ -0.102846240000000, -0.007971680000000, 2.499755290000000 ]- # 8 (B) - [ 2.484910010000000, -0.068873710000000, -0.082809670000000 ] - [ -0.220336060000000, 2.384505980000000, 0.085325600000000 ] - [ 0.102846240000000, 0.007971680000000, 2.499755290000000 ]- # 9 (O) - [ -1.823935400000000, -0.494628230000000, -0.146462910000000 ] - [ -0.584387880000000, -2.248814910000000, 0.113956350000000 ] - [ -0.033248610000000, 0.127725950000000, -1.395686720000000 ]- # 10 (O) - [ -1.791951110000000, -0.168316960000000, -0.433453120000000 ] - [ -0.207904120000000, -1.444831290000000, -0.311332640000000 ] - [ -0.410027450000000, -0.241109950000000, -2.064557450000000 ]- # 11 (O) - [ -1.791951110000000, -0.168316960000000, 0.433453120000000 ] - [ -0.207904120000000, -1.444831290000000, 0.311332640000000 ] - [ 0.410027450000000, 0.241109950000000, -2.064557450000000 ]- # 12 (O) - 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