# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/bc0b45d7-e746-44c9-a925-42fc4f7d669f/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 Sr3(BO3)2 / R-3c (167) / materials id 16432](https://mdr.nims.go.jp/datasets/8be65023-0c5c-475a-a4d3-aa17293a112d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.135142118886848, -0.002279960993267, -1.293423879090909 ] - # 7 (O) - [ -1.990364134493741, -0.340941571338966, 0.089896849526457 ] - [ -0.336780621338971, -2.378352600354744, 0.144720715461608 ] - [ 0.065596555303618, 0.118176488573900, -1.293423879090909 ] - # 8 (O) - [ -1.987893166105696, -0.335354007074969, -0.080383391280382 ] - [ -0.339514957074974, -2.380823568742788, -0.150213313140904 ] - [ -0.069545563583230, -0.115896527580634, -1.293423879090909 ] - # 9 (O) - [ -2.574817801673287, 0.000653860735998, 0.170280240806840 ] - [ -0.003507089263996, -1.793898933175199, 0.005492597679296 ] - [ 0.135142118886848, -0.002279960993265, -1.293423879090909 ] - # 10 (O) - [ -1.990364134493745, 0.340941571338971, -0.089896849526459 ] - [ 0.336780621338971, -2.378352600354740, 0.144720715461608 ] - [ -0.065596555303618, 0.118176488573899, -1.293423879090909 ] - # 11 (O) - [ -2.574817801673287, -0.000653860736009, -0.170280240806840 ] - [ 0.003507089263996, -1.793898933175199, 0.005492597679296 ] - [ -0.135142118886848, -0.002279960993267, -1.293423879090909 ] - # 12 (O) - [ -1.987893166105701, 0.335354007074975, 0.080383391280384 ] - [ 0.339514957074974, -2.380823568742784, -0.150213313140904 ] - [ 0.069545563583230, -0.115896527580633, -1.293423879090909 ] - # 13 (O) - [ -1.990364134493741, -0.340941571338966, 0.089896849526457 ] - [ -0.336780621338971, -2.378352600354744, 0.144720715461608 ] - [ 0.065596555303618, 0.118176488573900, -1.293423879090909 ] - # 14 (O) - [ -2.574817801673287, 0.000653860735998, 0.170280240806840 ] - [ -0.003507089263996, -1.793898933175199, 0.005492597679296 ] - [ 0.135142118886848, -0.002279960993265, -1.293423879090909 ] - # 15 (O) - [ -1.990364134493745, 0.340941571338971, -0.089896849526459 ] - [ 0.336780621338971, -2.378352600354740, 0.144720715461608 ] - [ -0.065596555303618, 0.118176488573899, -1.293423879090909 ] - # 16 (O) - [ -1.987893166105696, -0.335354007074969, -0.080383391280382 ] - [ -0.339514957074974, -2.380823568742788, -0.150213313140904 ] - [ -0.069545563583230, -0.115896527580634, -1.293423879090909 ] - # 17 (Sr) - [ 2.613057502388889, -0.030139580323666, 0.064150589649110 ] - [ -0.030139580323667, 2.578255312762626, -0.037037360202587 ] - [ 0.030045059874006, -0.017346523406076, 2.204726230909091 ] - # 18 (Sr) - [ 2.613057502388888, 0.030139580323667, -0.064150589649109 ] - [ 0.030139580323667, 2.578255312762627, -0.037037360202587 ] - [ -0.030045059874006, -0.017346523406076, 2.204726230909091 ] - # 19 (Sr) - [ 2.560854217949497, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.630458597202018, 0.074074720405173 ] - [ -0.000000000000000, 0.034693046812152, 2.204726230909091 ] - # 20 (Sr) - [ 2.613057502388889, -0.030139580323666, 0.064150589649110 ] - [ -0.030139580323667, 2.578255312762626, -0.037037360202587 ] - [ 0.030045059874006, -0.017346523406076, 2.204726230909091 ] - # 21 (Sr) - [ 2.613057502388888, 0.030139580323667, -0.064150589649109 ] - [ 0.030139580323667, 2.578255312762627, -0.037037360202587 ] - [ -0.030045059874006, -0.017346523406076, 2.204726230909091 ] - # 22 (Sr) - [ 2.560854217949497, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.630458597202018, 0.074074720405173 ] - [ -0.000000000000000, 0.034693046812152, 2.204726230909091 ] dielectric_constant: - [ 3.327394580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.327394580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.854410950000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0046550679563093, 0.0226726891416768, 0.0190861077594944 ] - [ 0.0240872868211379, 0.0015126958855477, 0.0178189327613660 ] - [ -0.0282841496858147, -0.0093818310895252, -0.0034623867429919 ] - [ -0.0108521684296342, 0.0058807566057886, 0.0273431370204357 ] - [ 0.0078374828620509, -0.0137463249478918, 0.0254874952244042 ] - [ -0.0158695236535663, -0.0144988190365408, -0.0209270749402429 ] - [ 0.0245940674221622, 0.0153151033228122, 0.0077832806608605 ] - [ -0.0021009039643601, 0.0298868834521581, 0.0015363593491293 ] - 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