# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/edb4e3dc-9a59-4eb1-a481-21f7545a9c2f/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 ScPO4 / I4_1/amd (141) / materials id 4200](https://mdr.nims.go.jp/datasets/54b119aa-9fbf-4702-af67-e5dcde839f9a) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.2147965900000000, -0.7397588100000000, 0.3006213200000000 ] - [ -0.5200446700000000, 0.0767500400000000, 0.3367937600000000 ] - [ 0.4054269300000000, -0.1684163400000000, -0.3033896600000000 ] - [ 1.5345606699999998, 0.2014569600000000, 1.4208662599999999 ] - [ 0.7561105800000000, 0.1514313900000000, 0.7561934499999999 ] - [ -0.1635801900000000, -0.1110673400000000, -0.3768636900000000 ] - [ 0.0600550600000000, 1.6683070499999999, 0.9533815900000000 ] - [ -1.1953332700000001, -0.2136351500000000, 0.8028455699999999 ] - [ -0.2924116800000000, -0.1319338400000000, 0.6322113800000000 ] - [ 0.0103281100000000, -0.7537241300000000, 0.5508603799999999 ] - [ 0.0494598600000000, -0.1917467600000000, 0.0472021600000000 ] - [ -0.2351154600000000, -0.2228104500000000, 0.2413908400000000 ] - [ -0.1006157600000000, 0.3450229800000000, -0.0426055300000000 ] - [ 0.3053116400000000, -0.0182554300000000, -0.0090007800000000 ] - [ 0.6453102400000000, -0.0305913400000000, 0.6142523700000000 ] - [ -0.2395248600000000, -0.0478188100000000, -0.2010898300000000 ] - 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# 102 - [ 0.0346570400000000, 0.2611090700000000, 0.0223029800000000 ] - [ -0.1128347100000000, -0.0044890800000000, -0.5072537699999999 ] - [ 0.1843985600000000, 0.2707710200000000, -0.3662174200000000 ] - [ -1.2657813599999999, 0.0157070200000000, 1.2030182899999999 ] - [ -0.0446837100000000, -0.0568590000000000, -0.1496246300000000 ] - [ 0.0685557500000000, 0.0355817200000000, -0.2206675100000000 ] - [ -0.0689085800000000, 0.4457755200000000, 0.5605868700000000 ] - [ -0.2479352800000000, -0.0371726400000000, -0.5201948600000000 ] - [ -0.4344889300000000, 0.1262417000000000, 0.2063362100000000 ] - [ 0.7485567200000001, 0.1028212400000000, -0.9334653400000000 ] - [ -0.1298540800000000, 0.4582597200000000, -0.2689552000000000 ] - [ -0.2388643500000000, -0.2904410400000000, 0.6226981800000000 ] - [ -0.0808075900000000, 0.8745852799999999, 0.7832658600000000 ] - [ 0.0367388300000000, 0.5680685599999999, 0.3764971300000000 ] - [ 0.2672220700000000, -0.0286149900000000, 0.3411047300000000 ] - 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[ -0.2513768500000000, -0.4692665700000000, 0.2090325900000000 ] - # 103 - [ -0.2061670200000000, -0.1285059600000000, 0.0448431200000000 ] - [ -0.1140691200000000, -0.0110884200000000, -0.5995582400000000 ] - [ -1.2945570200000001, 0.0327093000000000, 0.5723817800000000 ] - [ 0.0204014400000000, -0.0054263600000000, 0.4361193600000000 ] - [ -0.0540574800000000, -0.1745750400000000, -0.3811536300000000 ] - [ 0.0950482100000000, 0.0004895200000000, -0.4370136800000000 ] - [ 0.0021063500000000, -0.1336445900000000, -0.3355746900000000 ] - [ -0.0433533400000000, 1.1035520900000000, 0.1981776600000000 ] - [ -0.3689027800000000, -0.0766560300000000, 0.0759804400000000 ] - [ 1.1063475100000000, 0.0736728900000000, -0.5681914900000000 ] - [ -0.1213979000000000, -1.1669386700000000, 0.4185925500000000 ] - [ 0.1311008700000000, 0.9484167000000000, -0.9651413300000000 ] - [ 0.2364801100000000, -0.9361175200000000, -0.6520089999999999 ] - [ -0.1329222700000000, 1.1097698400000000, 0.0669041100000000 ] - 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[ -0.2881481100000000, 0.4133446000000000, -0.1679675300000000 ] - [ 0.1071353600000000, -0.3823832100000000, -0.1692547600000000 ] - # 104 - [ 0.0631832600000000, -0.9273372200000000, 0.6730032600000000 ] - [ 0.0205307400000000, -0.0947049600000000, -0.3078895700000000 ] - [ 0.7522963900000000, -0.1204407500000000, -1.0013933900000000 ] - [ 0.8284689700000001, 0.1542793600000000, -0.8019761000000000 ] - [ 0.3705470000000000, 0.1382693000000000, 0.1078372100000000 ] - [ 0.0159847100000000, -0.0931856200000000, 0.1506121500000000 ] - [ 0.1935501700000000, 0.9995371500000000, 0.5017850500000000 ] - [ 0.0369554200000000, 2.0238862300000000, 1.3113667500000001 ] - [ 0.1845875500000000, 0.0372657800000000, -0.2016565600000000 ] - [ -0.5308378499999999, 0.0825454700000000, 0.9303329299999999 ] - [ 0.3212846400000000, 0.3812449400000000, -0.4947478200000000 ] - [ 0.0759768300000000, 0.0112209500000000, -0.1422766800000000 ] - [ -0.0893162900000000, -0.2205675100000000, -0.4893968900000000 ] - 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