# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/eb9a1744-8254-4f81-a9ff-79a91ead1c9b/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 Sc2P3(HO3)3 / P6_3/m (176) / materials id 24217](https://mdr.nims.go.jp/datasets/e15748fe-2448-4447-80fe-abfd30b5b01d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"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: - 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[ -1.056579053042623, -2.920433749394567, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.878861988823530 ] - # 13 (O) - [ -3.239050544626083, -0.104350570654908, 0.000000000000000 ] - [ -0.504718575556868, -0.909644657138624, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.878861988823530 ] - # 14 (O) - [ -1.755730805650838, 1.361113626148513, 0.000000000000000 ] - [ 0.960745621246550, -2.392964396113869, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.878861988823530 ] - # 15 (O) - [ -1.755730805650838, 1.361113626148513, 0.000000000000000 ] - [ 0.960745621246550, -2.392964396113869, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.878861988823530 ] - # 16 (O) - [ -3.239050544626083, -0.104350570654908, 0.000000000000000 ] - [ -0.504718575556868, -0.909644657138624, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.878861988823530 ] - # 17 (O) - [ -1.350674918889670, -0.697040181591667, 0.678937892695184 ] - [ -0.554237279826960, -1.835598622875036, 0.899326857140705 ] - [ 0.551950883625080, 1.017666140108975, -2.161627348823529 ] - # 18 (O) - [ -2.256186731264411, 0.031439791198018, 1.118308850937062 ] - [ 0.174242692962723, -0.930086810500295, -0.138314034095549 ] - [ 1.157300171718165, 0.030829583193899, -2.161627348823529 ] - # 19 (O) - [ -1.172548662492978, 0.451396037746590, -0.439370958241878 ] - [ 0.594198939511295, -2.013724879271729, 1.037640891236255 ] - [ -0.605349288093085, 0.986836556915076, -2.161627348823529 ] - # 20 (O) - [ -1.172548662492978, 0.451396037746590, 0.439370958241878 ] - [ 0.594198939511295, -2.013724879271729, -1.037640891236255 ] - [ 0.605349288093085, -0.986836556915076, -2.161627348823529 ] - # 21 (O) - [ -2.256186731264411, 0.031439791198018, -1.118308850937062 ] - [ 0.174242692962723, -0.930086810500295, 0.138314034095549 ] - [ -1.157300171718165, -0.030829583193899, -2.161627348823529 ] - # 22 (O) - [ -1.350674918889670, -0.697040181591667, -0.678937892695184 ] - [ -0.554237279826960, -1.835598622875036, -0.899326857140705 ] - [ -0.551950883625080, -1.017666140108975, -2.161627348823529 ] - # 23 (O) - [ -1.350674918889670, -0.697040181591667, 0.678937892695184 ] - [ -0.554237279826960, -1.835598622875036, 0.899326857140705 ] - [ 0.551950883625080, 1.017666140108975, -2.161627348823529 ] - # 24 (O) - [ -2.256186731264411, 0.031439791198018, 1.118308850937062 ] - [ 0.174242692962723, -0.930086810500295, -0.138314034095549 ] - [ 1.157300171718165, 0.030829583193899, -2.161627348823529 ] - # 25 (P) - [ 3.811324924399738, 0.595218980118338, 0.000000000000000 ] - [ 0.997702751883043, 2.364581317168889, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.507850661176471 ] - # 26 (P) - [ 3.416022562053353, -1.225930677195025, 0.000000000000000 ] - [ -0.823446905430318, 2.759883679515275, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.507850661176471 ] - # 27 (P) - [ 2.036511875899849, 0.026986039429628, 0.000000000000000 ] - [ 0.429469811194333, 4.139394365668778, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.507850661176471 ] - # 28 (P) - [ 2.036511875899849, 0.026986039429628, 0.000000000000000 ] - [ 0.429469811194333, 4.139394365668778, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.507850661176471 ] - # 29 (P) - [ 3.416022562053353, -1.225930677195025, 0.000000000000000 ] - [ -0.823446905430318, 2.759883679515275, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.507850661176471 ] - # 30 (P) - [ 3.811324924399738, 0.595218980118338, 0.000000000000000 ] - [ 0.997702751883043, 2.364581317168889, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.507850661176471 ] - # 31 (Sc) - [ 3.663841819117648, 0.181601499117647, 0.000000000000000 ] - [ -0.181601499117647, 3.663841819117648, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.357270911176470 ] - # 32 (Sc) - [ 3.663841819117648, 0.181601499117647, 0.000000000000000 ] - [ -0.181601499117647, 3.663841819117648, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.357270911176470 ] - # 33 (Sc) - [ 3.663841819117648, 0.181601499117647, 0.000000000000000 ] - [ -0.181601499117647, 3.663841819117648, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.357270911176470 ] - # 34 (Sc) - [ 3.663841819117648, 0.181601499117647, 0.000000000000000 ] - [ -0.181601499117647, 3.663841819117648, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.357270911176470 ] dielectric_constant: - [ 2.739463409999999, -0.000000760000000, 0.000000000000000 ] - [ 0.000000760000000, 2.739463409999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.902007320000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0070649627021427, 0.0234910758200866, 0.0172700798733611 ] - [ 0.0290647586901861, 0.0049419870331892, -0.0055512671026569 ] - [ -0.0177027007054266, -0.0189678176484480, 0.0150610850004013 ] - [ -0.0152888838845601, -0.0226730006714232, -0.0123363313070817 ] - 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# 2 - [ 0.0119871897884137, 0.0239822909381306, -0.0134594577281334 ] - [ -0.0044877490253995, -0.0239212946002584, 0.0175394348065346 ] - [ 0.0235246716384172, -0.0121402212293389, 0.0141139949272827 ] - [ 0.0167866639753677, 0.0164878579797344, -0.0186107079880966 ] - [ -0.0048022399582645, 0.0038111313780935, 0.0293668821804794 ] - [ 0.0270352368304637, 0.0129463519619239, -0.0012198116242800 ] - [ 0.0035646219808177, 0.0240517809149820, -0.0175728570514751 ] - [ 0.0020910109899507, -0.0248801377796325, -0.0166314887218917 ] - [ -0.0182621421250682, -0.0237020052981268, 0.0021700483523139 ] - [ -0.0132720955467049, 0.0266964799422521, -0.0033390774911744 ] - [ -0.0017992124545942, -0.0099821999173502, -0.0282332874343971 ] - [ 0.0122255742362119, -0.0273657206543368, 0.0012855612251765 ] - [ -0.0066388100114101, 0.0087898881740926, 0.0279045528098794 ] - [ 0.0170742339226065, -0.0092984659554267, -0.0228475177389554 ] - [ -0.0290093136675580, -0.0019033979147250, 0.0074051871627563 ] - 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