# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/3358c731-4e64-45f9-ada6-c16eaaf44488/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 NaSc(SiO3)2 / C2/c (15) / materials id 7074](https://mdr.nims.go.jp/datasets/e7440199-975c-465b-8b86-1b5c7fe83ecc) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.942599675262348, -4.526950910000000, 0.000000000000000 ] # a - 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symbol: Sc # 80 coordinates: [ 0.500000000000000, 0.396276240000003, 0.875000000000000 ] mass: 44.955912 reduced_to: 75nac: born_effective_charge: - # 1 (O) - [ -1.507802411000001, 0.273233870000000, 0.292322482000000 ] - [ 0.232127340000000, -1.688626989000000, -0.737581360000000 ] - [ 0.226846299000000, -0.736584320000000, -2.339722488000000 ] - # 2 (O) - [ -1.507802411000001, -0.273233870000000, 0.292322482000000 ] - [ -0.232127340000000, -1.688626989000000, 0.737581360000000 ] - [ 0.226846299000000, 0.736584320000000, -2.339722488000000 ] - # 3 (O) - [ -1.507802411000001, 0.273233870000000, 0.292322482000000 ] - [ 0.232127340000000, -1.688626989000000, -0.737581360000000 ] - [ 0.226846299000000, -0.736584320000000, -2.339722488000000 ] - # 4 (O) - [ -1.507802411000001, -0.273233870000000, 0.292322482000000 ] - [ -0.232127340000000, -1.688626989000000, 0.737581360000000 ] - [ 0.226846299000000, 0.736584320000000, -2.339722488000000 ] - # 5 (O) - [ -2.051019931000000, -1.058452190000000, 0.017970342000000 ] - [ -1.001582270000000, -2.562934119000000, -0.034052640000000 ] - [ -0.027752851000000, -0.081157630000000, -1.331624458000000 ] - # 6 (O) - [ -2.051019931000000, 1.058452190000000, 0.017970342000000 ] - [ 1.001582270000000, -2.562934119000000, 0.034052640000000 ] - [ -0.027752851000000, 0.081157630000000, -1.331624458000000 ] - # 7 (O) - [ -2.051019931000000, -1.058452190000000, 0.017970342000000 ] - [ -1.001582270000000, -2.562934119000000, -0.034052640000000 ] - [ -0.027752851000000, -0.081157630000000, -1.331624458000000 ] - # 8 (O) - [ -2.051019931000000, 1.058452190000000, 0.017970342000000 ] - [ 1.001582270000000, -2.562934119000000, 0.034052640000000 ] - [ -0.027752851000000, 0.081157630000000, -1.331624458000000 ] - # 9 (O) - [ -2.295014471000000, 0.451226030000000, -0.379190028000000 ] - [ 0.380040440000000, -1.635230479000001, -0.296603290000000 ] - [ -0.311546731000000, -0.236241250000000, -2.134917687999999 ] - # 10 (O) - [ -2.295014471000000, -0.451226030000000, -0.379190028000000 ] - [ -0.380040440000000, -1.635230479000001, 0.296603290000000 ] - [ -0.311546731000000, 0.236241250000000, -2.134917687999999 ] - # 11 (O) - [ -2.295014471000000, 0.451226030000000, -0.379190028000000 ] - [ 0.380040440000000, -1.635230479000001, -0.296603290000000 ] - [ -0.311546731000000, -0.236241250000000, -2.134917687999999 ] - # 12 (O) - [ -2.295014471000000, -0.451226030000000, -0.379190028000000 ] - [ -0.380040440000000, -1.635230479000001, 0.296603290000000 ] - [ -0.311546731000000, 0.236241250000000, -2.134917687999999 ] - # 13 (Na) - [ 1.096272369000000, 0.000000000000000, -0.016803678000000 ] - [ 0.000000000000000, 1.123082830999999, 0.000000000000000 ] - [ 0.009091539000000, 0.000000000000000, 1.127573182000001 ] - # 14 (Na) - [ 1.096272369000000, 0.000000000000000, -0.016803678000000 ] - [ 0.000000000000000, 1.123082830999999, 0.000000000000000 ] - [ 0.009091539000000, 0.000000000000000, 1.127573182000001 ] - # 15 (Si) - [ 3.340590818999999, 0.663833730000000, 0.059827812000000 ] - [ 0.323587640000000, 3.426237601000000, 0.143528840000000 ] - [ 0.122628689000000, 0.053060900000000, 3.505330452000000 ] - # 16 (Si) - [ 3.340590818999999, -0.663833730000000, 0.059827812000000 ] - [ -0.323587640000000, 3.426237601000000, -0.143528840000000 ] - [ 0.122628689000000, -0.053060900000000, 3.505330452000000 ] - # 17 (Si) - [ 3.340590818999999, -0.663833730000000, 0.059827812000000 ] - [ -0.323587640000000, 3.426237601000000, -0.143528840000000 ] - [ 0.122628689000000, -0.053060900000000, 3.505330452000000 ] - # 18 (Si) - [ 3.340590818999999, 0.663833730000000, 0.059827812000000 ] - [ 0.323587640000000, 3.426237601000000, 0.143528840000000 ] - [ 0.122628689000000, 0.053060900000000, 3.505330452000000 ] - # 19 (Sc) - [ 3.930219618999999, 0.000000000000000, 0.034942462000000 ] - [ 0.000000000000000, 3.798025141000000, 0.000000000000000 ] - [ -0.029442351000000, 0.000000000000000, 3.474295182000000 ] - # 20 (Sc) - [ 3.930219618999999, 0.000000000000000, 0.034942462000000 ] - [ 0.000000000000000, 3.798025141000000, 0.000000000000000 ] - [ -0.029442351000000, 0.000000000000000, 3.474295182000000 ] dielectric_constant: - [ 3.186018680000000, 0.000000000000000, 0.039129310000000 ] - [ 0.000000000000000, 3.183061690000000, 0.000000000000000 ] - [ 0.039129380000000, 0.000000000000000, 3.093916470000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0036423467051723, 0.0288635683427939, -0.0073230958617367 ] - [ 0.0035120218726545, -0.0057918900668581, -0.0292253265476954 ] - [ -0.0184758079161792, -0.0231678935983829, 0.0046790199891067 ] - [ -0.0032349580194795, 0.0039373588287520, 0.0295640364643574 ] - [ 0.0111892614058709, -0.0253452984256118, 0.0115072271598231 ] - [ 0.0050336367836837, 0.0159356752397343, -0.0249141878331136 ] - [ -0.0256460455505902, -0.0138486768368317, -0.0071059480356990 ] - [ 0.0235842312741169, -0.0005066246935565, -0.0185344912697610 ] - [ -0.0096050774680437, -0.0270412700088469, 0.0087471254216179 ] - [ 0.0150332401071185, 0.0258883516780333, 0.0019480603882310 ] - [ 0.0098009654897967, 0.0241526683813601, 0.0148522619667128 ] - [ -0.0257050351361772, 0.0152947683552779, -0.0023067790545011 ] - [ 0.0074046710967294, -0.0224624467075721, -0.0184556044024233 ] - [ -0.0072718062174474, 0.0057383118232074, -0.0285340605549847 ] - [ 0.0197332628732009, -0.0124735913310919, -0.0188416521484200 ] - [ 0.0021870103384422, -0.0174384114807474, -0.0243129346399748 ] - [ 0.0038740312482366, 0.0289727375112995, 0.0067507305522459 ] - [ 0.0202253021128689, 0.0209481154798226, -0.0072189758475283 ] - [ -0.0179552473837574, 0.0181146239846731, -0.0157946031695000 ] - [ 0.0247015664972112, -0.0106429528722156, -0.0132875944679106 ] - [ -0.0237684936161839, 0.0179170230222081, 0.0037468649881056 ] - [ 0.0096299165048301, 0.0284043385308867, -0.0006769495792064 ] - [ -0.0051311574582173, -0.0295168277498831, 0.0015582370560065 ] - [ -0.0034538571219108, -0.0087365167228631, 0.0284911239955983 ] - [ -0.0097845871353852, -0.0027735596662928, -0.0282235579147557 ] - [ -0.0038000237923678, -0.0074057027235838, 0.0288221336189280 ] - [ 0.0027586374136696, -0.0269025573425607, 0.0129862361001999 ] - [ -0.0004160783627705, -0.0091826112924369, 0.0285570749315830 ] - [ -0.0111337798423511, 0.0226909046820504, -0.0161605009554828 ] - [ -0.0178527642863978, 0.0141871705878864, 0.0194936655876859 ] - [ 0.0051792894771760, -0.0092152010757481, 0.0280758798552271 ] - [ 0.0015558924451844, -0.0237814701319873, -0.0182214400380545 ] - [ 0.0275294461531132, 0.0113930533049910, 0.0035111153345447 ] - [ -0.0162307352633670, 0.0088756623001492, 0.0236174903735390 ] - [ 0.0002668763269734, -0.0217586736429940, 0.0206516076450183 ] - [ 0.0085209026229343, -0.0026038117834525, -0.0286463677049434 ] - [ 0.0061844107742806, 0.0289773685769413, -0.0046973581650811 ] - [ 0.0080975354047688, 0.0203320670232936, 0.0205191854353142 ] - [ -0.0137381404999656, 0.0263398094058325, -0.0041806621565997 ] - [ -0.0211075272758806, 0.0101682881987066, 0.0187370810802003 ] - [ 0.0127216077021833, -0.0203966719421015, 0.0179481606622529 ] - [ -0.0040573246351957, -0.0148736619547091, -0.0257354288260692 ] - [ 0.0126521263100520, 0.0217152401363348, 0.0163820647555735 ] - [ -0.0296238687556297, -0.0047107637208898, 0.0004848763916477 ] - [ -0.0230666779101016, 0.0130177946022886, 0.0140877746249809 ] - [ 0.0012921377893275, -0.0299063117561382, 0.0019856729534503 ] - [ 0.0189900154541384, -0.0144080068898055, 0.0182150665800293 ] - [ -0.0010068901044891, 0.0299614617273160, -0.0011388518253311 ] - [ 0.0192043969096781, 0.0092043989085111, -0.0211298409854061 ] - [ -0.0075180994442020, 0.0107407285480643, -0.0269836048556134 ] - [ -0.0000506768266367, 0.0047115000719764, 0.0296276762323846 ] - [ -0.0083851915478900, 0.0284591197945837, -0.0044460165567311 ] - [ 0.0262476246452123, 0.0002945500721602, -0.0145249936571082 ] - [ 0.0284217548435054, 0.0080346363396716, 0.0052581812925106 ] - [ 0.0296405729230941, 0.0022283962096680, -0.0040584094327064 ] - [ -0.0057648126314863, -0.0122804959910605, -0.0267573607356444 ] - [ 0.0022289231981590, -0.0273248823644228, -0.0121812439901335 ] - [ -0.0118365394044689, 0.0182217232328704, -0.0206849011926846 ] - 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[ 0.0098935535753734, -0.0199638173848537, -0.0200888922809454 ] - [ -0.0221635787277120, 0.0077563207978925, 0.0186712416743155 ] - [ 0.0016550678612385, -0.0149122696951879, -0.0259785481294216 ] - [ -0.0107719273343228, 0.0211160518167797, -0.0183868958004102 ] - [ -0.0271713126468448, 0.0093564554638249, -0.0086125786034655 ] - [ -0.0257301403470305, -0.0146746955325258, -0.0047553326644706 ] - # 2 - [ -0.0107525376502003, -0.0130939368492417, -0.0247574585098934 ] - [ 0.0047409847716755, -0.0296098490882877, 0.0008831196768114 ] - [ 0.0292089639447754, -0.0004397641420994, -0.0068295704676161 ] - [ -0.0298533964684773, 0.0029592990325469, 0.0001314097860686 ] - [ -0.0143156630797836, -0.0084000161067895, 0.0249900284111843 ] - [ -0.0038963760075701, 0.0282516315848575, 0.0093093268715365 ] - [ -0.0171180286589855, -0.0244366438759470, 0.0031342512519409 ] - [ -0.0248793290857257, -0.0150675826794947, 0.0073475803119637 ] - [ 0.0257547714214435, -0.0152222502094289, -0.0022304366367911 ] - 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[ 0.0285744469877639, -0.0090138975445227, -0.0015002101187227 ] - [ -0.0031240451686265, 0.0085405916773418, 0.0285884353469248 ] - [ -0.0008099489564743, -0.0005021894830634, 0.0299848593195133 ] - [ -0.0056675442810874, 0.0016515560282267, -0.0294134544810286 ] - [ -0.0084445418708623, -0.0287863175363379, 0.0001939981659213 ] - [ 0.0199526914056992, -0.0010900066803556, -0.0223763712676054 ] - [ -0.0079242603507478, -0.0205006260949038, 0.0204188742983181 ] - [ -0.0142618146803129, -0.0117151146048340, 0.0236507237060521 ] - [ 0.0033562917284451, -0.0010206711742794, -0.0297941862816820 ] - [ -0.0008292165032242, 0.0099646742084708, -0.0282845835732085 ] - [ 0.0139267654796707, -0.0261840655500699, 0.0045210523712844 ] - [ 0.0098405008249584, 0.0160840153826315, -0.0233338593611359 ] - [ 0.0101998062002418, -0.0281295788084955, 0.0021658138272129 ] - [ -0.0034925236120088, -0.0054388201814991, -0.0292954179668575 ] - [ 0.0224607162418965, -0.0198235980461901, 0.0015941099096654 ] - [ 0.0078828486133379, 0.0234608486390141, 0.0169543292075053 ] - [ -0.0290533141498001, -0.0068752436542267, -0.0029387006666286 ] - [ -0.0122231579867826, -0.0260184215127099, -0.0085811509028281 ] - [ -0.0135073985145976, -0.0028002053870047, -0.0266403647714973 ] - [ -0.0269395034216453, 0.0124810169565759, -0.0042996943059742 ] - [ 0.0018692048919782, -0.0028833711074134, -0.0298025543222177 ] - [ -0.0112828546418762, 0.0113066736308421, -0.0253940213935468 ] - [ 0.0115122958084279, -0.0276015610689557, -0.0023708377793434 ] - [ -0.0127539040080010, 0.0111078052534172, 0.0247781071715911 ] - [ 0.0102961531306834, 0.0166624126312168, 0.0227234072272753 ] - [ 0.0294738215100278, -0.0021419543848044, 0.0051677729253947 ] - [ 0.0228212260906578, 0.0091095719488281, 0.0172106751357465 ] - [ 0.0137887260360202, 0.0152134665744593, 0.0218728477590685 ] - [ -0.0234660297361012, 0.0013626534939543, -0.0186410467485017 ] - [ -0.0025592439749534, -0.0043614891016886, 0.0295707234117212 ] - [ 0.0050330400806646, -0.0291919123281157, 0.0047434968297689 ] - 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[ -1.3835909199999998, 0.7740671400000000, -0.2267705700000000 ] - [ 0.9832472500000000, -0.9234273800000000, 0.1265378000000000 ] - [ 1.4157634399999999, 0.1639544800000000, 0.8854437700000000 ] - [ -1.0366072000000000, -1.5647374399999998, -0.3472134500000000 ] - [ -0.0437337100000000, -1.5845503300000001, -1.0893616200000000 ] - [ -0.2895286200000000, -0.1477850700000000, -0.0740395400000000 ] - [ 0.1646606600000000, -0.2144636300000000, 0.1067525000000000 ] - [ 0.0612385700000000, 0.0087258700000000, -0.3652047200000000 ] - [ -0.4272838700000000, 0.1998041100000000, 0.4521394200000000 ] - [ 0.3085639100000000, 0.6006671000000000, -0.4983927800000000 ] - [ -0.5116914900000000, 0.1192053800000000, 0.6576456800000000 ] - [ -0.3942089800000000, -0.1103367300000000, 0.1739077700000000 ] - [ 0.8030662100000000, 0.2199969200000000, -0.0791028500000000 ] - # 99 - [ 0.2407826200000000, -0.8370802899999999, -1.3685204300000000 ] - [ 0.5191033200000000, 0.3894753500000000, 0.3138919800000000 ] - [ 0.2793040000000000, -0.5954253500000001, 0.9493004800000000 ] - [ -0.7292250800000001, -0.1765046100000000, 0.6317527300000000 ] - [ 0.4601307500000000, -0.2489044200000000, -0.3966008400000000 ] - [ 0.1495458100000000, 0.4616847100000000, 0.6117140999999999 ] - [ -0.1856536100000000, -0.3512260300000000, 0.2813457700000000 ] - [ 0.0152720700000000, -0.0784795400000000, 0.7123677500000000 ] - [ 0.5219027300000000, 1.2411954200000002, 0.4046822500000000 ] - [ 0.8085742700000000, 1.2445206499999999, -0.0227465000000000 ] - [ 0.2727584600000000, -0.9437420100000000, 0.2543224100000000 ] - [ -0.2951076600000000, 0.4884191600000000, 0.1036989300000000 ] - [ -0.2250942500000000, -0.1736329700000000, -0.0890992200000000 ] - [ -0.1293062900000000, -0.8905380700000001, -0.2932043300000000 ] - [ -0.2396259200000000, 0.7125455600000000, -0.4305565600000000 ] - [ 0.4123962500000000, -0.7330208900000000, 0.1666230200000000 ] - [ -0.3677990500000000, -0.1886190300000000, -0.4289130900000000 ] - [ -0.9779763000000000, 0.0971643200000000, -0.4768562400000000 ] - 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# 100 - [ 0.4192556600000000, -0.0301764500000000, 0.0647825900000000 ] - [ -0.4295661300000000, 0.9697887600000000, 1.1788774100000001 ] - [ -0.1892060800000000, -0.4482077600000000, 0.5603862700000000 ] - [ 0.1108373000000000, -0.2013088600000000, 0.0288703600000000 ] - [ 0.1445769700000000, -0.1614931400000000, -0.4187962000000000 ] - [ 0.3617187700000000, -0.7193966800000000, -0.7627408700000000 ] - [ -0.0783109300000000, 0.2961908000000000, 0.0562838800000000 ] - [ 0.3159842900000000, 0.3689206000000000, -0.4376536499999999 ] - [ -0.0180394100000000, -0.2777796200000000, -0.0694741400000000 ] - [ -0.0685254900000000, 0.2678924300000000, 0.2711995000000000 ] - [ -0.2267111300000000, 0.3949394800000000, -0.3018356500000000 ] - [ -0.6077800200000001, 0.4264974300000000, 0.0344257400000000 ] - [ -0.5549844599999999, -1.0607755100000000, -0.1476976500000000 ] - [ -0.1864133200000000, -0.4119328200000000, 0.1176598600000000 ] - [ 0.7165306800000001, -1.3106740900000000, 0.3336986500000000 ] - 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