# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/95a16d08-83f0-4ca0-994f-bde9fad69b82/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 CsErCdTe3 / Cmcm (63) / materials id 12488](https://mdr.nims.go.jp/datasets/800a7c8a-17e4-4c1a-b4a1-8380e1320aed) ## 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: - [ 2.216227890000000, -8.371837159999998, 0.000000000000000 ] # a - 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symbol: Er # 137 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 138 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 127 - symbol: Er # 140 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 127 - symbol: Er # 141 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 127 - symbol: Er # 142 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 127 - symbol: Er # 143 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 127 - symbol: Er # 144 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 127nac: born_effective_charge: - # 1 (Cd) - [ 1.920115171666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.750363721666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.975961528333332 ] - # 2 (Cd) - [ 1.920115171666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.750363721666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.975961528333332 ] - # 3 (Te) - [ -3.148133418333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.601652918333333, -0.049295610000000 ] - [ 0.000000000000000, -0.045601480000000, -2.245935391666667 ] - # 4 (Te) - [ -3.148133418333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.601652918333333, -0.049295610000000 ] - [ 0.000000000000000, -0.045601480000000, -2.245935391666667 ] - # 5 (Te) - [ -3.148133418333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.601652918333333, 0.049295610000000 ] - [ 0.000000000000000, 0.045601480000000, -2.245935391666667 ] - # 6 (Te) - [ -3.148133418333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.601652918333333, 0.049295610000000 ] - [ 0.000000000000000, 0.045601480000000, -2.245935391666667 ] - # 7 (Te) - [ -2.159069088333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.182002578333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.448827751666667 ] - # 8 (Te) - [ -2.159069088333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.182002578333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.448827751666667 ] - # 9 (Cs) - [ 1.236384331666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.971917061666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.374287028333333 ] - # 10 (Cs) - [ 1.236384331666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.971917061666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.374287028333333 ] - # 11 (Er) - [ 5.298836421666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.663027631666666, 0.256237510000000 ] - [ 0.000000000000000, 0.187817680000000, 4.590449978333334 ] - # 12 (Er) - [ 5.298836421666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.663027631666666, -0.256237510000000 ] - [ 0.000000000000000, -0.187817680000000, 4.590449978333334 ] dielectric_constant: - [ 8.976755730000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.387616700000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.395547920000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0049846044098290, 0.0000000000000000, 0.0086691244585318 ] - [ -0.0049846044098290, 0.0000000000000000, -0.0086691244585318 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - 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