# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f4e5ed17-e1b0-47e9-b4bc-48aed1d2f14b/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 LuPO4 / I4_1/amd (141) / materials id 2940](https://mdr.nims.go.jp/datasets/6c75989a-9e0b-4be0-b888-50650d56da48) ## 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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symbol: Lu # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 43nac: born_effective_charge: - # 1 (O) - [ -2.534775961666667, 0.000000000000000, -0.525115410000000 ] - [ 0.000000000000000, -1.033508471666667, 0.000000000000000 ] - [ -0.451941580000000, 0.000000000000000, -2.099292206666667 ] - # 2 (O) - [ -1.033508471666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.534775961666667, -0.525115410000000 ] - [ 0.000000000000000, -0.451941580000000, -2.099292206666667 ] - # 3 (O) - [ -1.033508471666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.534775961666667, 0.525115410000000 ] - [ 0.000000000000000, 0.451941580000000, -2.099292206666667 ] - # 4 (O) - [ -2.534775961666667, 0.000000000000000, 0.525115410000000 ] - [ 0.000000000000000, -1.033508471666667, 0.000000000000000 ] - [ 0.451941580000000, 0.000000000000000, -2.099292206666667 ] - # 5 (O) - [ -1.033508471666667, 0.000000000000000, 0.000000000000000 ] - 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# 28 - [ -0.2978965100000000, 0.1083282500000000, 0.1182667900000000 ] - [ 0.6412192700000000, 0.2390430700000000, 0.6701652300000001 ] - [ 0.0889145600000000, 0.8718106300000000, 0.7072895800000000 ] - [ 0.2063090700000000, -0.7224737600000000, -0.7270099400000000 ] - [ 0.1225269400000000, 1.1091578700000000, -0.3185747000000000 ] - [ 0.0550673600000000, -0.0693917400000000, -0.1544943200000000 ] - [ 0.2480079600000000, 0.0781861700000000, -0.8121189000000000 ] - [ 1.2031843899999999, -0.1658736400000000, -0.2881754500000000 ] - [ -0.3095674500000000, 0.5878053000000000, -0.0089588500000000 ] - [ -0.2698740400000000, 0.0518699200000000, 0.0405080500000000 ] - [ -0.1321817300000000, -0.0539844100000000, -0.0719472500000000 ] - [ 0.9600362800000000, -0.0180063000000000, 0.4355250700000000 ] - [ 0.1910085700000000, 0.0221270300000000, -0.1213554400000000 ] - [ -1.5572880000000000, -0.0997084300000000, 0.5490230800000000 ] - [ 0.2249879500000000, 0.1802720400000000, -0.0726341000000000 ] - 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[ 0.4962739000000000, 0.4178138100000000, 0.4647301000000000 ] - [ 0.1597037600000000, 0.4892808300000000, -0.0343429400000000 ] - # 29 - [ -1.4304467299999999, -0.0331011400000000, -0.9415847800000000 ] - [ -0.6307902900000000, 0.2149191200000000, -0.4239203000000000 ] - [ -0.0165165200000000, -0.1120676100000000, -0.4212290200000000 ] - [ -0.1707094800000000, -0.4665102800000000, -0.2686512900000000 ] - [ 0.1217890000000000, 0.1412190800000000, -0.4658232100000000 ] - [ -0.1115563600000000, -0.6792994200000000, 0.8604355499999999 ] - [ 0.0799196700000000, -0.2072977700000000, 0.5138619999999999 ] - [ 0.8350615000000000, -0.2831358300000000, -1.0547075099999998 ] - [ 0.0579126200000000, -1.3323296800000000, -1.0665316300000001 ] - [ -0.1202859200000000, -0.3399863700000000, -0.1080516600000000 ] - [ -0.7171356700000000, 0.2349390400000000, -0.9375782600000000 ] - [ 0.2983285900000000, 0.2259811300000000, 0.3201232400000000 ] - [ 1.0461916499999999, 0.2566960600000000, -0.9361282900000001 ] - 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[ 0.0899623400000000, 0.0071989300000000, -0.8351879800000001 ] - [ 0.2683981700000000, -0.1012645800000000, -0.4664452800000000 ] - # 90 - [ -0.7843763100000000, 0.1372696600000000, -0.7907628700000000 ] - [ -0.9876007700000000, -0.2611953000000000, -0.2068848100000000 ] - [ -0.0083621200000000, 1.0252425100000000, 0.6232367400000000 ] - [ -0.2422382000000000, 1.3538808600000001, 0.4748482400000000 ] - [ 0.0543504100000000, 0.2469370300000000, 0.2052162400000000 ] - [ -0.2405335600000000, -0.5148490000000000, 0.0981915200000000 ] - [ -0.3955831800000000, 0.0418416000000000, 0.0814388800000000 ] - [ -0.9819662700000000, -0.1325064300000000, 0.1782971300000000 ] - [ -0.0872317900000000, 1.8652253100000000, 1.3200488699999999 ] - [ -0.0857497600000000, 0.4681887800000000, 0.5792419400000001 ] - [ -0.0761589100000000, -0.3272619200000000, -0.1963410100000000 ] - [ 0.1469606300000000, 0.0121453800000000, 0.0352903200000000 ] - [ 0.5893082200000000, -0.1131891400000000, -1.0003939099999999 ] - 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[ -0.6648645500000000, 0.2014538200000000, 1.7024870999999999 ] - [ 0.3577056300000000, 0.7504419800000000, -0.5789129600000000 ] - [ -0.6197520900000000, 1.4247081600000000, 0.3893457600000000 ] - [ -1.2040204400000001, 0.6858024000000000, -2.2943273700000000 ] - [ -0.2034126000000000, 0.4229711300000000, -0.3098826300000000 ] - [ -0.1208822500000000, 0.0206931100000000, 0.5951396799999999 ] - [ -0.1529478800000000, -0.5849383800000000, -0.0866371800000000 ] - [ 0.2039610000000000, -0.3207264300000000, 0.5571410000000000 ] - [ 0.4015505400000000, 0.2564427600000000, -0.0259237600000000 ] - [ -0.2574053900000000, -0.4618100900000000, 0.5317294000000000 ] - [ 0.2315833200000000, 0.4284754300000000, -0.3419233100000000 ] - [ 0.0913958200000000, 0.1827631800000000, 0.3847770900000000 ] - # 97 - [ -0.5122980499999999, 0.1124825900000000, 0.4267530400000000 ] - [ -1.0752232199999998, 0.0321992900000000, -1.0493993699999999 ] - [ 0.4332351300000000, -0.3604999700000000, -0.2882366700000000 ] - 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[ -0.4012546300000000, -0.6530136100000000, 3.3481757700000001 ] - [ 1.4495929599999999, -0.9098303500000000, -1.3074777600000000 ] - [ 2.3538659099999997, 0.9680430099999999, 0.8445244100000000 ] - [ -0.2233086700000000, 0.2426526900000000, -2.6168690400000001 ] - [ -2.2534332299999997, -0.6703437200000000, -0.4925480000000000 ] - [ -0.4103098200000000, 0.5150089200000000, 0.1977536600000000 ] - [ -0.5418523700000000, -0.1521082500000000, 0.0447329800000000 ] - [ -0.1814022500000000, -0.4305614900000000, 0.1248189000000000 ] - [ -0.4314090200000000, 0.2160389900000000, 0.2298251600000000 ] - [ 0.2278425900000000, 0.3070264000000000, -0.6756840300000000 ] - [ 0.5642690800000000, -0.2666838200000000, 0.3668079800000000 ] - [ 0.3850110900000000, -0.1735950300000000, -0.6306688900000000 ] - [ 0.3102811000000000, 0.5220456500000000, 0.4374802800000000 ] - # 98 - [ -1.0329112400000000, -0.3427008300000000, -0.5691101000000001 ] - [ 0.7847847000000000, -0.0440856400000000, 0.4451327600000000 ] - [ 0.1752650600000000, -0.5645597000000000, -0.3445551900000000 ] - [ -0.1661859300000000, 0.5299587600000001, 0.5841891700000000 ] - [ 0.1224677900000000, -0.9087142200000000, 0.5112951400000000 ] - [ -0.1588239100000000, 0.3023758900000000, 0.0692433500000000 ] - [ -1.1563055000000000, 0.0267033900000000, 1.0363307000000002 ] - [ 1.9362974899999998, 0.1121617800000000, -1.1085567599999999 ] - [ 0.1120997700000000, -0.3126556500000000, 0.4061567400000000 ] - [ 0.1671500800000000, -0.9598715800000001, -0.7234154300000000 ] - [ -0.0026391000000000, -0.1034987300000000, 0.3496245400000000 ] - [ 0.0602103400000000, 0.0125407300000000, 0.1458934100000000 ] - [ 0.9827761000000000, 0.0539513800000000, -0.3056325000000000 ] - [ 0.0070012900000000, -0.0842084300000000, 0.1445663500000000 ] - [ -0.0531375100000000, 0.7642926300000000, -0.8677065300000000 ] - [ -0.0509948500000000, 0.4035939600000000, -0.3780463800000000 ] - [ 0.7317098099999999, 0.0379921100000000, 0.5139880999999999 ] - [ -0.6487808300000000, 0.0348687300000000, -0.1034403900000000 ] - 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# 109 - [ -0.0070068700000000, 0.1582551100000000, -0.2771656800000000 ] - [ 0.8320171700000000, 0.1718052700000000, 0.3831248500000000 ] - [ -0.0647719200000000, 0.0255546600000000, -0.1102638900000000 ] - [ 0.1638276200000000, -0.8796934399999999, -0.6496444800000000 ] - [ 0.0466442100000000, -0.5712071400000001, 0.1385552700000000 ] - [ 0.2272624900000000, -0.1997547700000000, -0.2842606000000000 ] - [ 0.7354348199999999, -0.0003463300000000, -0.3041957600000000 ] - [ 0.2628261400000000, 0.0925084300000000, -0.2907929000000000 ] - [ 0.1839026400000000, -0.5253575800000001, -0.0420390500000000 ] - [ -0.1779573500000000, 0.6987212400000000, 0.1223963700000000 ] - [ -0.1589529600000000, -0.0107778000000000, -0.0847580200000000 ] - [ 0.3880543100000000, -0.1755911500000000, 0.3273546000000000 ] - [ -0.1398627400000000, -0.0284795500000000, -0.0010084900000000 ] - [ 0.6403186500000000, -0.0914062700000000, -0.3069502600000000 ] - [ -0.0140618100000000, 0.0407739500000000, 0.0844376900000000 ] - 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[ -0.1856027100000000, -1.6877043300000001, -1.2703843600000000 ] - [ -0.1781588500000000, 1.1974133800000000, 0.1514179000000000 ] - [ -0.0281817200000000, -0.7082486000000000, 0.3046762500000000 ] - [ -0.1007904500000000, 0.6077805199999999, -0.8982657600000000 ] - [ -0.7800509500000000, -0.2041116400000000, 0.0970922200000000 ] - [ -0.1476075000000000, 0.0317080500000000, -0.1568876100000000 ] - [ 0.1536058900000000, -0.4805064900000000, 0.3094880700000000 ] - [ 0.1470942200000000, 0.7561931199999999, 0.2562094000000000 ] - [ 1.0497366500000000, 0.0561346000000000, 0.5009791000000000 ] - [ -0.8607956700000000, 0.1030237000000000, -0.5858082300000000 ] - [ -1.3689598300000001, 0.0039905700000000, 1.3575197399999999 ] - [ 1.2325694600000001, 0.1030317400000000, -0.5798551000000001 ] - [ 0.0628643800000000, -1.3359245600000000, 1.2184302299999998 ] - [ -0.3459983800000000, 0.6610051500000000, -0.3020588800000000 ] - [ 0.8148532399999999, -0.1446394400000000, 0.0281318700000000 ] - [ -0.4320790000000000, 0.2850954900000000, 0.1590302300000000 ] - 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[ -0.6090320700000000, 0.0790444400000000, 0.0150513000000000 ] - [ -0.0113371200000000, -0.0257895900000000, 0.1125059100000000 ] - [ 0.1899358200000000, 0.4897474800000000, 0.7815343000000000 ] - [ 0.3526772400000000, -0.5864547300000000, 0.0691921400000000 ] - [ 0.2856707700000000, -0.7070880800000000, 0.8587914999999999 ] - [ 0.5991668099999999, -0.0542667100000000, -0.7113864900000000 ] - [ -0.6487097500000000, -0.2850197100000000, 0.1562027700000000 ] - [ 0.0357037800000000, -0.0004880200000000, -0.5202892000000000 ] - [ -0.3957630400000000, 0.0025020300000000, 0.2970910500000000 ] - [ 0.1366856000000000, -0.1435701500000000, 0.2107890200000000 ] - [ 0.4484936100000000, -0.0637199800000000, 0.5687251400000000 ] - [ 0.2394795100000000, -0.0713985600000000, -0.4457656500000000 ] - [ -0.7398976400000000, 0.0031569000000000, 0.2641905700000000 ] - [ 0.2248109300000000, -0.2761485900000000, -0.0859227900000000 ] - [ 0.1637249600000000, 0.7731986300000000, -0.3887974900000000 ] - [ 0.6513823799999999, 0.1229535400000000, 0.0732435900000000 ] - 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# 120 - [ 0.7021561600000000, 0.2668481300000000, 0.8203448600000000 ] - [ 0.5710601700000000, 0.0908614600000000, 0.3695342700000000 ] - [ 0.0711132100000000, 0.0996114100000000, -0.0475824300000000 ] - [ -0.2389476600000000, 0.7925454100000000, 0.4379215800000000 ] - [ 0.0341013900000000, 0.2001178000000000, -0.3520123100000000 ] - [ -0.1995996900000000, 1.0751399699999999, -0.6954142000000000 ] - [ 0.6596869300000000, -0.0523351300000000, -0.5678565100000000 ] - [ -0.5327609900000000, -0.0533364400000000, 0.1672793500000000 ] - [ -0.2902843400000000, 0.4829558400000000, 0.3024650600000000 ] - [ 0.0817475800000000, -0.4067369300000000, -0.3859031500000000 ] - [ 0.3095378500000000, 0.0806123200000000, 0.1150566100000000 ] - [ 1.0485485900000000, 0.0442796200000000, 0.7403777200000000 ] - [ -1.6680839400000000, -0.0528162000000000, 1.3514021100000000 ] - [ 0.0311823200000000, -0.1268279100000000, 0.3778194100000000 ] - [ 0.0658019600000000, -1.2673856500000000, 1.1147969199999999 ] - [ -0.0176643900000000, 1.4209597600000001, -0.8087680400000000 ] - 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# 121 - [ -0.0098478800000000, 0.0127166100000000, 0.0538237800000000 ] - [ -0.8247326500000000, -0.0376591100000000, -0.3559836100000000 ] - [ 0.1844378900000000, 0.6781314199999999, 0.4494169500000000 ] - [ -0.1857071400000000, 0.2457177100000000, 0.4217929300000000 ] - [ 0.2140421800000000, -0.4536640000000000, 0.5474021000000000 ] - [ -0.0649286500000000, 0.4926178200000000, 0.1488115400000000 ] - [ 0.4629360000000000, -0.2593759700000000, -0.2880757500000000 ] - [ 0.2714296700000000, -0.1273169900000000, -0.0368431300000000 ] - [ 0.1369887000000000, 0.8489120999999999, 0.3244599300000000 ] - [ 0.0610390600000000, -0.4076828300000000, 0.1667875400000000 ] - [ -0.9705785900000000, -0.0740264600000000, -0.6107146700000000 ] - [ -0.0873803900000000, 0.0328801400000000, -0.2211704300000000 ] - [ 0.2268788400000000, 0.0742132300000000, 0.3670444600000000 ] - [ -0.0350498000000000, 0.1251615800000000, -0.1168878900000000 ] - [ -0.1819420500000000, 0.4878518900000000, -0.1734985900000000 ] - 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[ 0.4193563500000000, 0.5336399300000001, 0.0838625500000000 ] - # 122 - [ -0.4154947400000000, 0.2014882300000000, -0.2690083700000000 ] - [ 0.6031121100000000, 0.2100314300000000, -0.1386308000000000 ] - [ -0.1436596000000000, -0.1942466000000000, -0.1870828400000000 ] - [ -0.1571659900000000, 0.1258170800000000, 0.2836950000000000 ] - [ -0.0814121200000000, 0.7755552299999999, -0.0608447400000000 ] - [ -0.0869541600000000, -0.8663909300000000, 0.7355633100000000 ] - [ 0.1348170600000000, -0.2012794300000000, -0.2513637800000000 ] - [ -0.3710735100000000, -0.0827472500000000, 0.8185563900000000 ] - [ -0.0148722100000000, 1.3661386400000000, 1.1412204699999999 ] - [ 0.1835609900000000, 0.2253691900000000, -0.5162526999999999 ] - [ -0.6444520600000001, -0.3228129500000000, -0.3560776899999999 ] - [ -0.7605076600000000, 0.1193069700000000, -0.7070778200000000 ] - [ 0.5475212000000000, -0.1845348500000000, -0.0436322500000000 ] - [ -0.1443959900000000, 0.0366692000000000, 0.3286998600000000 ] - 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