# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/02472a6c-0509-4eda-bcab-0907d57318f1/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 RbDy(SO4)2 / Pnna (52) / materials id 18109](https://mdr.nims.go.jp/datasets/1ea3fd0e-67d0-47c6-bed4-f1e1c93ddec8) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.434173930000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: S # 72 coordinates: [ 0.586161190000001, 0.583485030000002, 0.867776294999997 ] mass: 32.065000 reduced_to: 71 - symbol: S # 73 coordinates: [ 0.086161190000001, 0.916514969999998, 0.117776294999997 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.086161190000001, 0.916514969999998, 0.617776294999997 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.413838809999999, 0.083485030000002, 0.117776294999997 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.413838809999999, 0.083485030000002, 0.617776294999997 ] mass: 32.065000 reduced_to: 75 - symbol: S # 77 coordinates: [ 0.086161190000001, 0.583485030000002, 0.132223705000003 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.086161190000001, 0.583485030000002, 0.632223705000003 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.413838809999999, 0.416514969999998, 0.132223705000003 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.413838809999999, 0.416514969999998, 0.632223705000003 ] mass: 32.065000 reduced_to: 79 - symbol: Rb # 81 coordinates: [ 0.077291370000001, 0.250000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 82 coordinates: [ 0.077291370000001, 0.250000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 83 coordinates: [ 0.422708629999999, 0.750000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 83 - symbol: Rb # 84 coordinates: [ 0.422708629999999, 0.750000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 83 - symbol: Rb # 85 coordinates: [ 0.922708629999999, 0.750000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.922708629999999, 0.750000000000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.577291370000001, 0.250000000000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 87 - symbol: Rb # 88 coordinates: [ 0.577291370000001, 0.250000000000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 87 - symbol: Dy # 89 coordinates: [ 0.750000000000000, 0.500000000000000, 0.085767330000000 ] mass: 162.500000 reduced_to: 89 - symbol: Dy # 90 coordinates: [ 0.750000000000000, 0.500000000000000, 0.585767330000000 ] mass: 162.500000 reduced_to: 89 - symbol: Dy # 91 coordinates: [ 0.750000000000000, 0.000000000000000, 0.164232670000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 92 coordinates: [ 0.750000000000000, 0.000000000000000, 0.664232670000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 93 coordinates: [ 0.250000000000000, 0.500000000000000, 0.414232670000000 ] mass: 162.500000 reduced_to: 93 - symbol: Dy # 94 coordinates: [ 0.250000000000000, 0.500000000000000, 0.914232670000000 ] mass: 162.500000 reduced_to: 93 - symbol: Dy # 95 coordinates: [ 0.250000000000000, 0.000000000000000, 0.335767330000000 ] mass: 162.500000 reduced_to: 95 - symbol: Dy # 96 coordinates: [ 0.250000000000000, 0.000000000000000, 0.835767330000000 ] mass: 162.500000 reduced_to: 95nac: born_effective_charge: - # 1 (O) - [ -1.343069740000000, -0.136519850000000, 0.685634860000000 ] - [ -0.065435610000000, -0.898037339166667, 0.101504010000000 ] - [ 0.763623160000000, 0.192183000000000, -2.587998098333335 ] - # 2 (O) - [ -1.343069740000000, -0.136519850000000, -0.685634860000000 ] - [ -0.065435610000000, -0.898037339166667, -0.101504010000000 ] - [ -0.763623160000000, -0.192183000000000, -2.587998098333335 ] - # 3 (O) - [ -1.343069740000000, 0.136519850000000, -0.685634860000000 ] - [ 0.065435610000000, -0.898037339166667, 0.101504010000000 ] - [ -0.763623160000000, 0.192183000000000, -2.587998098333335 ] - # 4 (O) - [ -1.343069740000000, 0.136519850000000, 0.685634860000000 ] - [ 0.065435610000000, -0.898037339166667, -0.101504010000000 ] - [ 0.763623160000000, -0.192183000000000, -2.587998098333335 ] - # 5 (O) - [ -1.343069740000000, -0.136519850000000, 0.685634860000000 ] - [ -0.065435610000000, -0.898037339166667, 0.101504010000000 ] - [ 0.763623160000000, 0.192183000000000, -2.587998098333335 ] - # 6 (O) - [ -1.343069740000000, -0.136519850000000, -0.685634860000000 ] - [ -0.065435610000000, -0.898037339166667, -0.101504010000000 ] - [ -0.763623160000000, -0.192183000000000, -2.587998098333335 ] - # 7 (O) - [ -1.343069740000000, 0.136519850000000, -0.685634860000000 ] - [ 0.065435610000000, -0.898037339166667, 0.101504010000000 ] - [ -0.763623160000000, 0.192183000000000, -2.587998098333335 ] - # 8 (O) - [ -1.343069740000000, 0.136519850000000, 0.685634860000000 ] - [ 0.065435610000000, -0.898037339166667, -0.101504010000000 ] - [ 0.763623160000000, -0.192183000000000, -2.587998098333335 ] - # 9 (O) - [ -1.330859300000000, 0.063299070000000, -0.474550150000000 ] - [ 0.099414940000000, -1.255293909166667, 0.185438000000000 ] - [ -0.438036890000000, 0.091937490000000, -1.718838688333334 ] - # 10 (O) - [ -1.330859300000000, 0.063299070000000, 0.474550150000000 ] - [ 0.099414940000000, -1.255293909166667, -0.185438000000000 ] - [ 0.438036890000000, -0.091937490000000, -1.718838688333334 ] - # 11 (O) - [ -1.330859300000000, -0.063299070000000, 0.474550150000000 ] - [ -0.099414940000000, -1.255293909166667, 0.185438000000000 ] - [ 0.438036890000000, 0.091937490000000, -1.718838688333334 ] - # 12 (O) - [ -1.330859300000000, -0.063299070000000, -0.474550150000000 ] - [ -0.099414940000000, -1.255293909166667, -0.185438000000000 ] - [ -0.438036890000000, -0.091937490000000, -1.718838688333334 ] - # 13 (O) - [ -1.330859300000000, 0.063299070000000, -0.474550150000000 ] - [ 0.099414940000000, -1.255293909166667, 0.185438000000000 ] - [ -0.438036890000000, 0.091937490000000, -1.718838688333334 ] - # 14 (O) - [ -1.330859300000000, 0.063299070000000, 0.474550150000000 ] - [ 0.099414940000000, -1.255293909166667, -0.185438000000000 ] - [ 0.438036890000000, -0.091937490000000, -1.718838688333334 ] - # 15 (O) - [ -1.330859300000000, -0.063299070000000, 0.474550150000000 ] - [ -0.099414940000000, -1.255293909166667, 0.185438000000000 ] - [ 0.438036890000000, 0.091937490000000, -1.718838688333334 ] - # 16 (O) - [ -1.330859300000000, -0.063299070000000, -0.474550150000000 ] - [ -0.099414940000000, -1.255293909166667, -0.185438000000000 ] - [ -0.438036890000000, -0.091937490000000, -1.718838688333334 ] - # 17 (O) - [ -2.616160500000000, -0.068280260000000, 0.055584820000000 ] - [ 0.010824260000000, -0.961789479166667, 0.096641550000000 ] - [ 0.081615400000000, 0.141685300000000, -1.068221648333334 ] - # 18 (O) - [ -2.616160500000000, -0.068280260000000, -0.055584820000000 ] - [ 0.010824260000000, -0.961789479166667, -0.096641550000000 ] - [ -0.081615400000000, -0.141685300000000, -1.068221648333334 ] - # 19 (O) - [ -2.616160500000000, 0.068280260000000, -0.055584820000000 ] - [ -0.010824260000000, -0.961789479166667, 0.096641550000000 ] - [ -0.081615400000000, 0.141685300000000, -1.068221648333334 ] - # 20 (O) - [ -2.616160500000000, 0.068280260000000, 0.055584820000000 ] - [ -0.010824260000000, -0.961789479166667, -0.096641550000000 ] - [ 0.081615400000000, -0.141685300000000, -1.068221648333334 ] - # 21 (O) - [ -2.616160500000000, -0.068280260000000, 0.055584820000000 ] - [ 0.010824260000000, -0.961789479166667, 0.096641550000000 ] - [ 0.081615400000000, 0.141685300000000, -1.068221648333334 ] - # 22 (O) - [ -2.616160500000000, -0.068280260000000, -0.055584820000000 ] - [ 0.010824260000000, -0.961789479166667, -0.096641550000000 ] - [ -0.081615400000000, -0.141685300000000, -1.068221648333334 ] - # 23 (O) - [ -2.616160500000000, 0.068280260000000, -0.055584820000000 ] - [ -0.010824260000000, -0.961789479166667, 0.096641550000000 ] - [ -0.081615400000000, 0.141685300000000, -1.068221648333334 ] - # 24 (O) - [ -2.616160500000000, 0.068280260000000, 0.055584820000000 ] - [ -0.010824260000000, -0.961789479166667, -0.096641550000000 ] - [ 0.081615400000000, -0.141685300000000, -1.068221648333334 ] - # 25 (O) - [ -1.261391470000000, 0.134547360000000, -0.306816700000000 ] - [ 0.124948740000000, -1.455340499166667, 0.293297990000000 ] - [ -0.290341890000000, 0.396330910000000, -1.444527318333334 ] - # 26 (O) - [ -1.261391470000000, 0.134547360000000, 0.306816700000000 ] - [ 0.124948740000000, -1.455340499166667, -0.293297990000000 ] - [ 0.290341890000000, -0.396330910000000, -1.444527318333334 ] - # 27 (O) - [ -1.261391470000000, -0.134547360000000, 0.306816700000000 ] - [ -0.124948740000000, -1.455340499166667, 0.293297990000000 ] - [ 0.290341890000000, 0.396330910000000, -1.444527318333334 ] - # 28 (O) - [ -1.261391470000000, -0.134547360000000, -0.306816700000000 ] - [ -0.124948740000000, -1.455340499166667, -0.293297990000000 ] - [ -0.290341890000000, -0.396330910000000, -1.444527318333334 ] - # 29 (O) - [ -1.261391470000000, 0.134547360000000, -0.306816700000000 ] - [ 0.124948740000000, -1.455340499166667, 0.293297990000000 ] - [ -0.290341890000000, 0.396330910000000, -1.444527318333334 ] - # 30 (O) - [ -1.261391470000000, 0.134547360000000, 0.306816700000000 ] - [ 0.124948740000000, -1.455340499166667, -0.293297990000000 ] - [ 0.290341890000000, -0.396330910000000, -1.444527318333334 ] - # 31 (O) - [ -1.261391470000000, -0.134547360000000, 0.306816700000000 ] - [ -0.124948740000000, -1.455340499166667, 0.293297990000000 ] - [ 0.290341890000000, 0.396330910000000, -1.444527318333334 ] - # 32 (O) - [ -1.261391470000000, -0.134547360000000, -0.306816700000000 ] - [ -0.124948740000000, -1.455340499166667, -0.293297990000000 ] - [ -0.290341890000000, -0.396330910000000, -1.444527318333334 ] - # 33 (S) - [ 3.736629520000000, 0.196467880000000, 0.092447490000000 ] - [ 0.027300310000000, 2.522586640833334, -0.013860070000000 ] - [ -0.121492580000000, 0.321632760000000, 3.925303871666666 ] - # 34 (S) - [ 3.736629520000000, 0.196467880000000, -0.092447490000000 ] - [ 0.027300310000000, 2.522586640833334, 0.013860070000000 ] - [ 0.121492580000000, -0.321632760000000, 3.925303871666666 ] - # 35 (S) - [ 3.736629520000000, -0.196467880000000, -0.092447490000000 ] - [ -0.027300310000000, 2.522586640833334, -0.013860070000000 ] - [ 0.121492580000000, 0.321632760000000, 3.925303871666666 ] - # 36 (S) - [ 3.736629520000000, -0.196467880000000, 0.092447490000000 ] - [ -0.027300310000000, 2.522586640833334, 0.013860070000000 ] - [ -0.121492580000000, -0.321632760000000, 3.925303871666666 ] - # 37 (S) - [ 3.736629520000000, 0.196467880000000, 0.092447490000000 ] - [ 0.027300310000000, 2.522586640833334, -0.013860070000000 ] - [ -0.121492580000000, 0.321632760000000, 3.925303871666666 ] - # 38 (S) - [ 3.736629520000000, 0.196467880000000, -0.092447490000000 ] - [ 0.027300310000000, 2.522586640833334, 0.013860070000000 ] - [ 0.121492580000000, -0.321632760000000, 3.925303871666666 ] - # 39 (S) - [ 3.736629520000000, -0.196467880000000, -0.092447490000000 ] - [ -0.027300310000000, 2.522586640833334, -0.013860070000000 ] - [ 0.121492580000000, 0.321632760000000, 3.925303871666666 ] - # 40 (S) - [ 3.736629520000000, -0.196467880000000, 0.092447490000000 ] - [ -0.027300310000000, 2.522586640833334, 0.013860070000000 ] - [ -0.121492580000000, -0.321632760000000, 3.925303871666666 ] - # 41 (Rb) - [ 1.212055840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.634367830833333, -0.021764680000000 ] - [ 0.000000000000000, 0.032045150000000, 1.168510391666666 ] - # 42 (Rb) - [ 1.212055840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.634367830833333, 0.021764680000000 ] - [ 0.000000000000000, -0.032045150000000, 1.168510391666666 ] - # 43 (Rb) - [ 1.212055840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.634367830833333, -0.021764680000000 ] - [ 0.000000000000000, 0.032045150000000, 1.168510391666666 ] - # 44 (Rb) - [ 1.212055840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.634367830833333, 0.021764680000000 ] - [ 0.000000000000000, -0.032045150000000, 1.168510391666666 ] - # 45 (Dy) - [ 4.417647140000000, 0.125758640000000, 0.000000000000000 ] - [ -0.124329660000000, 2.461381340833333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.620053371666666 ] - # 46 (Dy) - [ 4.417647140000000, -0.125758640000000, 0.000000000000000 ] - [ 0.124329660000000, 2.461381340833333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.620053371666666 ] - # 47 (Dy) - [ 4.417647140000000, 0.125758640000000, 0.000000000000000 ] - [ -0.124329660000000, 2.461381340833333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.620053371666666 ] - # 48 (Dy) - [ 4.417647140000000, -0.125758640000000, 0.000000000000000 ] - [ 0.124329660000000, 2.461381340833333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.620053371666666 ] dielectric_constant: - [ 2.848072049999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.481293490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.911019690000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0288220915448370, 0.0013287157364358, -0.0082171499604658 ] - [ 0.0073380393882348, -0.0254295691705266, 0.0141240996080499 ] - [ 0.0193245687157298, -0.0009727196374585, -0.0229262919037934 ] - [ -0.0000713239074358, -0.0123477423347714, -0.0273409614339789 ] - [ 0.0239535295371076, 0.0023059526381239, -0.0179139890908096 ] - [ 0.0208588068224958, 0.0049978622091348, -0.0209745453176059 ] - [ 0.0032936926373216, 0.0296026085089495, 0.0035828980276759 ] - [ 0.0293319277106346, 0.0026679747707618, 0.0057026246063268 ] - [ -0.0029558572906284, -0.0234076764790718, 0.0185295329009812 ] - [ -0.0282131148778717, -0.0078869807015811, 0.0064665047978719 ] - [ -0.0174240031625551, -0.0204475930733535, 0.0133529042270892 ] - [ -0.0007572356995375, -0.0109741947786982, 0.0279104575930697 ] - [ -0.0276626919249783, -0.0113147429550533, -0.0025984740377404 ] - [ 0.0110625866484422, -0.0185409494500943, -0.0208291231244802 ] - [ 0.0166385198123676, -0.0047707016021557, -0.0245030623530334 ] - [ -0.0205645886691694, 0.0057507543189559, -0.0210719367318450 ] - [ -0.0191678180496728, -0.0155391139012742, 0.0170625522820551 ] - [ -0.0287495094261665, -0.0021549315923528, -0.0082959012522477 ] - [ 0.0208060927035103, 0.0213037463545619, -0.0036410022896759 ] - [ 0.0146713611986408, 0.0237139797676556, -0.0110633776107588 ] - 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