# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d536a81e-2157-4236-a220-dcc7b1c9fff8/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 CsNdHgSe3 / Cmcm (63) / materials id 510065](https://mdr.nims.go.jp/datasets/69918751-3f94-4cfa-a318-248531bbbe26) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.156031860000000, -7.901194590000000, 0.000000000000000 ] # a - 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symbol: Se # 139 coordinates: [ 0.000000000000000, 0.934416958170459, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 140 coordinates: [ 0.333333333333333, 0.934416958170459, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 141 coordinates: [ 0.666666666666667, 0.934416958170459, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 142 coordinates: [ 0.000000000000000, 0.934416958170459, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 143 coordinates: [ 0.333333333333333, 0.934416958170459, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 144 coordinates: [ 0.666666666666667, 0.934416958170459, 0.625000000000000 ] mass: 78.960000 reduced_to: 103nac: born_effective_charge: - # 1 (Hg) - [ 2.244719881666665, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.950881978333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.006446651666667 ] - # 2 (Hg) - [ 2.244719881666665, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.950881978333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.006446651666667 ] - # 3 (Nd) - [ 5.018937931666665, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.623511958333334, 0.449430900000000 ] - [ 0.000000000000000, 0.736534670000000, 4.996496421666667 ] - # 4 (Nd) - [ 5.018937931666665, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.623511958333334, -0.449430900000000 ] - [ 0.000000000000000, -0.736534670000000, 4.996496421666667 ] - # 5 (Cs) - [ 1.198184661666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.967650618333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.358796351666667 ] - # 6 (Cs) - [ 1.198184661666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.967650618333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.358796351666667 ] - # 7 (Se) - [ -2.855275168333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.638911081666667, -0.019379260000000 ] - [ 0.000000000000000, -0.130991960000000, -2.380780528333333 ] - # 8 (Se) - [ -2.855275168333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.638911081666667, -0.019379260000000 ] - [ 0.000000000000000, -0.130991960000000, -2.380780528333333 ] - # 9 (Se) - [ -2.855275168333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.638911081666667, 0.019379260000000 ] - [ 0.000000000000000, 0.130991960000000, -2.380780528333333 ] - # 10 (Se) - [ -2.855275168333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.638911081666667, 0.019379260000000 ] - [ 0.000000000000000, 0.130991960000000, -2.380780528333333 ] - # 11 (Se) - [ -2.751292138333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.264222391666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.600178368333335 ] - # 12 (Se) - [ -2.751292138333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.264222391666667, 0.000000000000000 ] - 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atom: 63 pair_distance: 6.25844135 displacements: - [ 0.0050168834076121, 0.0000000000000000, 0.0086504844300436 ] - [ -0.0050168834076121, 0.0000000000000000, -0.0086504844300436 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 237, 238, 239, 240 ] - atom: 64 pair_distance: 12.03987261 displacements: - [ 0.0050168834076121, 0.0000000000000000, 0.0086504844300436 ] - [ -0.0050168834076121, 0.0000000000000000, -0.0086504844300436 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 241, 242, 243, 244 ] - atom: 65 pair_distance: 12.78876171 displacements: - [ 0.0050168834076121, 0.0000000000000000, 0.0086504844300436 ] - [ -0.0050168834076121, 0.0000000000000000, -0.0086504844300436 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 245, 246, 247, 248 ] - 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