# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb2c0b84-e930-4f5b-948a-565f8b7d86c3/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 B4PbO7 / Pmn2_1 (31) / materials id 9747](https://mdr.nims.go.jp/datasets/35bda330-11ab-4455-89b7-73e0663bb035) ## 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: - [ 10.858796520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.455433070000000, 0.000000000000000 ] # b - 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symbol: O # 120 coordinates: [ 0.000000000000000, 0.617038670000000, 0.804894390000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 121 coordinates: [ 0.636072430000000, 0.365479915000000, 0.119038000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.636072430000000, 0.865479915000000, 0.119038000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.636072430000000, 0.365479915000000, 0.452371333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.636072430000000, 0.865479915000000, 0.452371333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.636072430000000, 0.365479915000000, 0.785704666666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.636072430000000, 0.865479915000000, 0.785704666666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.356084550000000, 0.179937110000000, 0.316791626666667 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.356084550000000, 0.679937110000000, 0.316791626666667 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.356084550000000, 0.179937110000000, 0.650124960000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.356084550000000, 0.679937110000000, 0.650124960000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.356084550000000, 0.179937110000000, 0.983458293333333 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.356084550000000, 0.679937110000000, 0.983458293333333 ] mass: 15.999400 reduced_to: 127 - symbol: Pb # 133 coordinates: [ 0.500000000000000, 0.098365515000000, 0.176145846666667 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 134 coordinates: [ 0.500000000000000, 0.598365515000000, 0.176145846666667 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 135 coordinates: [ 0.500000000000000, 0.098365515000000, 0.509479180000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 136 coordinates: [ 0.500000000000000, 0.598365515000000, 0.509479180000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 137 coordinates: [ 0.500000000000000, 0.098365515000000, 0.842812513333333 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 138 coordinates: [ 0.500000000000000, 0.598365515000000, 0.842812513333333 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 139 coordinates: [ 0.000000000000000, 0.401634485000000, 0.009479180000000 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 140 coordinates: [ 0.000000000000000, 0.901634485000000, 0.009479180000000 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 141 coordinates: [ 0.000000000000000, 0.401634485000000, 0.342812513333333 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 142 coordinates: [ 0.000000000000000, 0.901634485000000, 0.342812513333333 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 143 coordinates: [ 0.000000000000000, 0.401634485000000, 0.676145846666667 ] mass: 207.200000 reduced_to: 139 - symbol: Pb # 144 coordinates: [ 0.000000000000000, 0.901634485000000, 0.676145846666667 ] mass: 207.200000 reduced_to: 139born_effective_charge:- # 1 (B) - [ 3.030554160000000, 0.233824230000000, 0.002515370000000 ] - [ 0.219064670000000, 2.236827230000000, -0.082021450000000 ] - [ -0.081144140000000, -0.094334520000000, 2.432417720000000 ]- # 2 (B) - [ 3.030554160000000, 0.233824230000000, -0.002515370000000 ] - [ 0.219064670000000, 2.236827230000000, 0.082021450000000 ] - [ 0.081144140000000, 0.094334520000000, 2.432417720000000 ]- # 3 (B) - [ 2.474418710000000, -0.149893160000000, -0.004228660000000 ] - [ 0.105252310000000, 2.721882650000000, 0.139059000000000 ] - [ -0.107536820000000, 0.064453410000000, 2.572571230000000 ]- # 4 (B) - [ 2.474418710000000, -0.149893160000000, 0.004228660000000 ] - [ 0.105252310000000, 2.721882650000000, -0.139059000000000 ] - [ 0.107536820000000, -0.064453410000000, 2.572571230000000 ]- # 5 (B) - [ 2.474418710000000, 0.149893160000000, -0.004228660000000 ] - [ -0.105252310000000, 2.721882650000000, -0.139059000000000 ] - [ -0.107536820000000, -0.064453410000000, 2.572571230000000 ]- # 6 (B) - [ 2.474418710000000, 0.149893160000000, 0.004228660000000 ] - [ -0.105252310000000, 2.721882650000000, 0.139059000000000 ] - [ 0.107536820000000, 0.064453410000000, 2.572571230000000 ]- # 7 (B) - [ 3.030554160000000, -0.233824230000000, 0.002515370000000 ] - [ -0.219064670000000, 2.236827230000000, 0.082021450000000 ] - [ -0.081144140000000, 0.094334520000000, 2.432417720000000 ]- # 8 (B) - [ 3.030554160000000, -0.233824230000000, -0.002515370000000 ] - [ -0.219064670000000, 2.236827230000000, -0.082021450000000 ] - [ 0.081144140000000, -0.094334520000000, 2.432417720000000 ]- # 9 (O) - [ -2.169627650000000, -0.388072730000000, -0.307252830000000 ] - [ -0.480580070000000, -2.327150450000000, 0.253584100000000 ] - [ -0.316772340000000, 0.196719950000000, -1.741409560000000 ]- # 10 (O) - [ -2.049167030000000, 0.097460850000000, 0.348795730000000 ] - [ 0.095717360000000, -1.779705620000000, -0.406681890000000 ] - [ 0.241802690000000, -0.363068440000000, -2.135748150000000 ]- # 11 (O) - [ -2.049167030000000, 0.097460850000000, -0.348795730000000 ] - [ 0.095717360000000, -1.779705620000000, 0.406681890000000 ] - [ -0.241802690000000, 0.363068440000000, -2.135748150000000 ]- # 12 (O) - [ -2.049167030000000, -0.097460850000000, 0.348795730000000 ] - [ -0.095717360000000, -1.779705620000000, 0.406681890000000 ] - [ 0.241802690000000, 0.363068440000000, -2.135748150000000 ]- # 13 (O) - [ -1.680810300000000, -0.374441080000000, 0.346395220000000 ] - [ -0.380557770000000, -1.827900720000000, -0.162783990000000 ] - [ 0.291325510000000, -0.118079590000000, -2.077574270000000 ]- # 14 (O) - [ -1.680810300000000, -0.374441080000000, -0.346395220000000 ] - [ -0.380557770000000, -1.827900720000000, 0.162783990000000 ] - [ -0.291325510000000, 0.118079590000000, -2.077574270000000 ]- # 15 (O) - [ -1.680810300000000, 0.374441080000000, 0.346395220000000 ] - [ 0.380557770000000, -1.827900720000000, 0.162783990000000 ] - [ 0.291325510000000, 0.118079590000000, -2.077574270000000 ]- # 16 (O) - [ -1.680810300000000, 0.374441080000000, -0.346395220000000 ] - [ 0.380557770000000, -1.827900720000000, -0.162783990000000 ] - [ -0.291325510000000, -0.118079590000000, -2.077574270000000 ]- # 17 (O) - [ -2.169627650000000, 0.388072730000000, -0.307252830000000 ] - [ 0.480580070000000, -2.327150450000000, -0.253584100000000 ] - [ -0.316772340000000, -0.196719950000000, -1.741409560000000 ]- # 18 (O) - [ -2.169627650000000, 0.388072730000000, 0.307252830000000 ] - [ 0.480580070000000, -2.327150450000000, 0.253584100000000 ] - [ 0.316772340000000, 0.196719950000000, -1.741409560000000 ]- # 19 (O) - [ -2.437446210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.786183460000000, 0.334332850000000 ] - [ 0.000000000000000, 0.320418750000000, -1.631462860000000 ]- # 20 (O) - [ -2.437446210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.786183460000000, -0.334332850000000 ] - [ 0.000000000000000, -0.320418750000000, -1.631462860000000 ]- # 21 (O) - [ -2.049167030000000, -0.097460850000000, -0.348795730000000 ] - [ -0.095717360000000, -1.779705620000000, -0.406681890000000 ] - [ -0.241802690000000, -0.363068440000000, -2.135748150000000 ]- # 22 (O) - 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