# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d5d650f4-0f1d-49a5-a98c-4a2db91d9fc1/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 [First-principles lattice thermal conductivity calculation for Ba2CuIO2 / P2_1/m (11) / materials id 561179](https://mdr.nims.go.jp/datasets/531819e6-d48c-4673-a998-43c39fc457d1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, -0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 135 coordinates: [ 0.143296754567652, 0.416666666666667, 0.465330404325752 ] mass: 15.999400 reduced_to: 133 - symbol: O # 136 coordinates: [ 0.643296754567652, 0.416666666666667, 0.465330404325752 ] mass: 15.999400 reduced_to: 133 - symbol: O # 137 coordinates: [ 0.143296754567652, 0.750000000000000, 0.465330404325752 ] mass: 15.999400 reduced_to: 133 - symbol: O # 138 coordinates: [ 0.643296754567652, 0.750000000000000, 0.465330404325752 ] mass: 15.999400 reduced_to: 133 - symbol: O # 139 coordinates: [ 0.222280452355103, 0.250000000000000, 0.674475064302867 ] mass: 15.999400 reduced_to: 139 - symbol: O # 140 coordinates: [ 0.722280452355104, 0.250000000000000, 0.674475064302867 ] mass: 15.999400 reduced_to: 139 - symbol: O # 141 coordinates: [ 0.222280452355103, 0.583333333333333, 0.674475064302867 ] mass: 15.999400 reduced_to: 139 - symbol: O # 142 coordinates: [ 0.722280452355104, 0.583333333333333, 0.674475064302867 ] mass: 15.999400 reduced_to: 139 - symbol: O # 143 coordinates: [ 0.222280452355103, 0.916666666666667, 0.674475064302867 ] mass: 15.999400 reduced_to: 139 - symbol: O # 144 coordinates: [ 0.722280452355104, 0.916666666666667, 0.674475064302867 ] mass: 15.999400 reduced_to: 139nac: born_effective_charge: - # 1 (Ba) - [ 2.390821040833333, 0.000000000000000, 0.198899130000000 ] - [ 0.000000000000000, 2.850615620833333, 0.000000000000000 ] - [ 0.200152870000000, 0.000000000000000, 2.701895279166667 ] - # 2 (Ba) - [ 2.414165900833333, 0.000000000000000, 0.008421580000000 ] - [ 0.000000000000000, 2.961000970833333, 0.000000000000000 ] - [ 0.005209470000000, 0.000000000000000, 2.593238489166667 ] - # 3 (Ba) - [ 2.297828370833333, 0.000000000000000, 0.144634970000000 ] - [ 0.000000000000000, 2.970245300833333, 0.000000000000000 ] - [ 0.118207490000000, 0.000000000000000, 2.561370129166666 ] - # 4 (Ba) - [ 2.414165900833333, 0.000000000000000, 0.008421580000000 ] - [ 0.000000000000000, 2.961000970833333, 0.000000000000000 ] - [ 0.005209470000000, 0.000000000000000, 2.593238489166667 ] - # 5 (Ba) - [ 2.390821040833333, 0.000000000000000, 0.198899130000000 ] - 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