# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/54eef780-b38b-46d9-b2aa-b4a45371e5a0/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 YbRbF3 / Pm-3m (221) / materials id 6952](https://mdr.nims.go.jp/datasets/fb47f090-f0b3-4ee8-964d-d88c528e16a9) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.356899010000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Yb # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 173.054000 reduced_to: 109 - symbol: Yb # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 173.054000 reduced_to: 109nac: born_effective_charge: - # 1 (F) - [ -1.779231390000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.948442319999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.948442319999999 ] - # 2 (F) - [ -0.948442319999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.779231390000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.948442319999999 ] - # 3 (F) - [ -0.948442319999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.948442319999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.779231390000001 ] - # 4 (Rb) - [ 1.233258110000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.233258110000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.233258110000001 ] - # 5 (Yb) - [ 2.442857919999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.442857919999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.442857919999998 ] dielectric_constant: - [ 2.256380080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.256380080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.256380080000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 9, 10 ] - atom: 2 pair_distance: 4.35689901 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - 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