# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e1f741b0-27dc-4cd2-9453-234c89b21268/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 La3B2N5 / P2_1/c (14) / materials id 29990](https://mdr.nims.go.jp/datasets/6ffaac54-c720-4947-b0b2-989b71eed894) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"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, 1 ]primitive_cell: lattice: - [ 9.598493600004016, 0.000000000000000, 0.000000000000000 ] # a - 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[ -0.046395950000000, -2.591921549500000, -0.252439810000000 ] - [ -0.646537350000000, -0.702525770000000, -3.226071239500000 ] - # 34 (N) - [ -3.452712248999999, 0.287041100000000, -0.539818851000000 ] - [ 0.046395950000000, -2.591921549500000, 0.252439810000000 ] - [ -0.646537350000000, 0.702525770000000, -3.226071239500000 ] - # 35 (N) - [ -3.452712248999999, -0.287041100000000, -0.539818851000000 ] - [ -0.046395950000000, -2.591921549500000, -0.252439810000000 ] - [ -0.646537350000000, -0.702525770000000, -3.226071239500000 ] - # 36 (N) - [ -3.452712248999999, 0.287041100000000, -0.539818851000000 ] - [ 0.046395950000000, -2.591921549500000, 0.252439810000000 ] - [ -0.646537350000000, 0.702525770000000, -3.226071239500000 ] - # 37 (N) - [ -3.313899518999999, 0.578631340000000, -0.041829381000000 ] - [ 0.726170580000000, -3.690046609500000, -0.097565110000000 ] - [ 0.035717500000000, -0.178366940000000, -2.525614329500000 ] - # 38 (N) - [ -3.313899518999999, -0.578631340000000, -0.041829381000000 ] - [ -0.726170580000000, -3.690046609500000, 0.097565110000000 ] - [ 0.035717500000000, 0.178366940000000, -2.525614329500000 ] - # 39 (N) - [ -3.313899518999999, 0.578631340000000, -0.041829381000000 ] - [ 0.726170580000000, -3.690046609500000, -0.097565110000000 ] - [ 0.035717500000000, -0.178366940000000, -2.525614329500000 ] - # 40 (N) - [ -3.313899518999999, -0.578631340000000, -0.041829381000000 ] - [ -0.726170580000000, -3.690046609500000, 0.097565110000000 ] - [ 0.035717500000000, 0.178366940000000, -2.525614329500000 ] - # 41 (N) - [ -3.907255248999999, -0.133382030000000, -0.119200511000000 ] - [ -0.215272220000000, -3.842229019500000, -0.035242430000000 ] - [ -0.256205540000000, -0.049444410000000, -3.896777119500000 ] - # 42 (N) - [ -3.907255248999999, 0.133382030000000, -0.119200511000000 ] - [ 0.215272220000000, -3.842229019500000, 0.035242430000000 ] - [ -0.256205540000000, 0.049444410000000, -3.896777119500000 ] - # 43 (N) - [ -3.907255248999999, -0.133382030000000, -0.119200511000000 ] - [ -0.215272220000000, -3.842229019500000, -0.035242430000000 ] - [ -0.256205540000000, -0.049444410000000, -3.896777119500000 ] - # 44 (N) - [ -3.907255248999999, 0.133382030000000, -0.119200511000000 ] - [ 0.215272220000000, -3.842229019500000, 0.035242430000000 ] - [ -0.256205540000000, 0.049444410000000, -3.896777119500000 ] - # 45 (N) - [ -3.190623918999999, 0.665517740000000, 0.059448919000000 ] - [ 0.213152160000000, -3.522181589500001, 0.046628900000000 ] - [ 0.033512840000000, 0.092551530000000, -2.552574009500000 ] - # 46 (N) - [ -3.190623918999999, -0.665517740000000, 0.059448919000000 ] - [ -0.213152160000000, -3.522181589500001, -0.046628900000000 ] - [ 0.033512840000000, -0.092551530000000, -2.552574009500000 ] - # 47 (N) - [ -3.190623918999999, 0.665517740000000, 0.059448919000000 ] - [ 0.213152160000000, -3.522181589500001, 0.046628900000000 ] - [ 0.033512840000000, 0.092551530000000, -2.552574009500000 ] - # 48 (N) - [ -3.190623918999999, -0.665517740000000, 0.059448919000000 ] - [ -0.213152160000000, -3.522181589500001, -0.046628900000000 ] - [ 0.033512840000000, -0.092551530000000, -2.552574009500000 ] - # 49 (N) - [ -3.186498608999999, 0.657347140000000, 0.068956449000000 ] - [ 0.426892030000000, -3.524533989500001, -0.004200590000000 ] - [ 0.148244860000000, -0.020283750000000, -2.946132439500000 ] - # 50 (N) - [ -3.186498608999999, -0.657347140000000, 0.068956449000000 ] - [ -0.426892030000000, -3.524533989500001, 0.004200590000000 ] - [ 0.148244860000000, 0.020283750000000, -2.946132439500000 ] - # 51 (N) - [ -3.186498608999999, 0.657347140000000, 0.068956449000000 ] - [ 0.426892030000000, -3.524533989500001, -0.004200590000000 ] - [ 0.148244860000000, -0.020283750000000, -2.946132439500000 ] - # 52 (N) - [ -3.186498608999999, -0.657347140000000, 0.068956449000000 ] - [ -0.426892030000000, -3.524533989500001, 0.004200590000000 ] - [ 0.148244860000000, 0.020283750000000, -2.946132439500000 ] - # 53 (N) - [ -2.830463658999999, -0.284476390000000, -0.025360651000000 ] - [ 0.205100580000000, -2.176107509500000, 0.016206350000000 ] - [ 0.030056040000000, -0.044338990000000, -3.608300769500000 ] - # 54 (N) - [ -2.830463658999999, 0.284476390000000, -0.025360651000000 ] - [ -0.205100580000000, -2.176107509500000, -0.016206350000000 ] - [ 0.030056040000000, 0.044338990000000, -3.608300769500000 ] - # 55 (N) - [ -2.830463658999999, -0.284476390000000, -0.025360651000000 ] - [ 0.205100580000000, -2.176107509500000, 0.016206350000000 ] - [ 0.030056040000000, -0.044338990000000, -3.608300769500000 ] - # 56 (N) - [ -2.830463658999999, 0.284476390000000, -0.025360651000000 ] - [ -0.205100580000000, -2.176107509500000, -0.016206350000000 ] - [ 0.030056040000000, 0.044338990000000, -3.608300769500000 ] - # 57 (La) - [ 4.863244011000001, 0.035891600000000, -0.015108101000000 ] - [ -0.171722470000000, 4.372852290500000, -0.035549080000000 ] - [ -0.037461380000000, 0.021639360000000, 3.824070040500000 ] - # 58 (La) - [ 4.863244011000001, -0.035891600000000, -0.015108101000000 ] - [ 0.171722470000000, 4.372852290500000, 0.035549080000000 ] - [ -0.037461380000000, -0.021639360000000, 3.824070040500000 ] - # 59 (La) - [ 4.863244011000001, 0.035891600000000, -0.015108101000000 ] - [ -0.171722470000000, 4.372852290500000, -0.035549080000000 ] - [ -0.037461380000000, 0.021639360000000, 3.824070040500000 ] - # 60 (La) - [ 4.863244011000001, -0.035891600000000, -0.015108101000000 ] - [ 0.171722470000000, 4.372852290500000, 0.035549080000000 ] - [ -0.037461380000000, -0.021639360000000, 3.824070040500000 ] - # 61 (La) - [ 3.870157171000001, 0.013348630000000, -0.059832391000000 ] - [ 0.261083110000000, 4.073456310500000, -0.163450660000000 ] - [ -0.074201810000000, 0.074466650000000, 4.403401090500000 ] - # 62 (La) - [ 3.870157171000001, -0.013348630000000, -0.059832391000000 ] - [ -0.261083110000000, 4.073456310500000, 0.163450660000000 ] - [ -0.074201810000000, -0.074466650000000, 4.403401090500000 ] - # 63 (La) - [ 3.870157171000001, 0.013348630000000, -0.059832391000000 ] - [ 0.261083110000000, 4.073456310500000, -0.163450660000000 ] - [ -0.074201810000000, 0.074466650000000, 4.403401090500000 ] - # 64 (La) - [ 3.870157171000001, -0.013348630000000, -0.059832391000000 ] - [ -0.261083110000000, 4.073456310500000, 0.163450660000000 ] - [ -0.074201810000000, -0.074466650000000, 4.403401090500000 ] - # 65 (La) - [ 4.065095571000001, -0.143013070000000, 0.395639749000000 ] - [ -0.142224260000000, 4.691480250500000, -0.049056490000000 ] - [ 0.377631310000000, 0.216053730000000, 3.191587110500000 ] - # 66 (La) - [ 4.065095571000001, 0.143013070000000, 0.395639749000000 ] - [ 0.142224260000000, 4.691480250500000, 0.049056490000000 ] - [ 0.377631310000000, -0.216053730000000, 3.191587110500000 ] - # 67 (La) - [ 4.065095571000001, -0.143013070000000, 0.395639749000000 ] - [ -0.142224260000000, 4.691480250500000, -0.049056490000000 ] - [ 0.377631310000000, 0.216053730000000, 3.191587110500000 ] - # 68 (La) - [ 4.065095571000001, 0.143013070000000, 0.395639749000000 ] - [ 0.142224260000000, 4.691480250500000, 0.049056490000000 ] - [ 0.377631310000000, -0.216053730000000, 3.191587110500000 ] - # 69 (La) - [ 3.737688491000001, -0.087827760000000, 0.049398139000000 ] - [ 0.286833140000000, 3.645064070500000, 0.119294220000000 ] - [ 0.149000060000000, -0.099859890000000, 4.231423160500000 ] - # 70 (La) - [ 3.737688491000001, 0.087827760000000, 0.049398139000000 ] - [ -0.286833140000000, 3.645064070500000, -0.119294220000000 ] - [ 0.149000060000000, 0.099859890000000, 4.231423160500000 ] - # 71 (La) - [ 3.737688491000001, -0.087827760000000, 0.049398139000000 ] - [ 0.286833140000000, 3.645064070500000, 0.119294220000000 ] - [ 0.149000060000000, -0.099859890000000, 4.231423160500000 ] - # 72 (La) - [ 3.737688491000001, 0.087827760000000, 0.049398139000000 ] - [ -0.286833140000000, 3.645064070500000, -0.119294220000000 ] - [ 0.149000060000000, 0.099859890000000, 4.231423160500000 ] - # 73 (La) - [ 3.707884541000001, 0.011023160000000, -0.034669741000000 ] - [ -0.040095430000000, 3.631507340500000, 0.473997100000000 ] - [ -0.059659010000000, 0.282170690000000, 4.030088420500000 ] - # 74 (La) - [ 3.707884541000001, -0.011023160000000, -0.034669741000000 ] - [ 0.040095430000000, 3.631507340500000, -0.473997100000000 ] - [ -0.059659010000000, -0.282170690000000, 4.030088420500000 ] - # 75 (La) - [ 3.707884541000001, 0.011023160000000, -0.034669741000000 ] - [ -0.040095430000000, 3.631507340500000, 0.473997100000000 ] - [ -0.059659010000000, 0.282170690000000, 4.030088420500000 ] - # 76 (La) - [ 3.707884541000001, -0.011023160000000, -0.034669741000000 ] - [ 0.040095430000000, 3.631507340500000, -0.473997100000000 ] - [ -0.059659010000000, -0.282170690000000, 4.030088420500000 ] - # 77 (La) - [ 4.216348441000001, 0.150703180000000, -0.296856891000000 ] - [ 0.167615730000000, 4.554225770500000, 0.157020520000000 ] - [ -0.298229610000000, 0.051179610000000, 4.219944610500000 ] - # 78 (La) - [ 4.216348441000001, -0.150703180000000, -0.296856891000000 ] - [ -0.167615730000000, 4.554225770500000, -0.157020520000000 ] - [ -0.298229610000000, -0.051179610000000, 4.219944610500000 ] - # 79 (La) - [ 4.216348441000001, 0.150703180000000, -0.296856891000000 ] - [ 0.167615730000000, 4.554225770500000, 0.157020520000000 ] - [ -0.298229610000000, 0.051179610000000, 4.219944610500000 ] - # 80 (La) - [ 4.216348441000001, -0.150703180000000, -0.296856891000000 ] - [ -0.167615730000000, 4.554225770500000, -0.157020520000000 ] - [ -0.298229610000000, -0.051179610000000, 4.219944610500000 ] dielectric_constant: - [ 8.095350870000001, 0.000000000000000, 0.029289610000000 ] - [ 0.000000000000000, 7.851728130000000, 0.000000000000000 ] - [ 0.029312750000000, 0.000000000000000, 7.615523050000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0063763258504200, 0.0247884124219094, 0.0156485487586099 ] - [ -0.0212763551430423, -0.0170378399175383, -0.0125311101970845 ] - [ -0.0233413403808930, -0.0002855189182663, 0.0188441053958686 ] - [ 0.0105544790148389, -0.0256270646634505, -0.0114828798417754 ] - [ -0.0096383387091483, 0.0188783478030687, 0.0212299413836710 ] - [ -0.0221341234397247, 0.0201412775757464, -0.0020998850377499 ] - [ 0.0072629659454146, -0.0131855065420502, 0.0259497927333784 ] - [ -0.0125244697343067, 0.0268702978480727, -0.0045961670368141 ] - [ -0.0036968376871409, -0.0296716882156769, 0.0024339904573752 ] - [ 0.0065230336627466, 0.0278786555990388, 0.0089571532210216 ] - [ -0.0027381345005476, 0.0121118997160637, 0.0273094215377208 ] - [ -0.0264088634771146, 0.0078078281039615, 0.0118999895019329 ] - [ 0.0020468166491593, -0.0283948820528745, -0.0094626219837881 ] - [ -0.0027769946532986, -0.0245529335050313, 0.0170129878914041 ] - [ 0.0152197588529284, 0.0089524816667396, -0.0242530825353273 ] - [ 0.0019538369538751, 0.0251808330211287, 0.0161897550790525 ] - [ 0.0001083112595215, 0.0273085383406546, 0.0124190177698584 ] - [ -0.0040091445389847, -0.0286979266561621, 0.0077688973286478 ] - [ 0.0255743782049645, -0.0152440330135493, 0.0036838345390718 ] - [ -0.0194970243581335, -0.0220775971484160, 0.0056961166886400 ] - [ 0.0157294653476644, -0.0243998550267330, 0.0075651169555425 ] - [ -0.0276514308308187, -0.0107961220768256, 0.0043407512150238 ] - [ -0.0164853811884631, -0.0218546027214782, 0.0122722673926795 ] - [ -0.0092278348447951, -0.0019802756903727, -0.0284767549462242 ] - [ 0.0085616811141264, -0.0287447354219915, 0.0006616660938248 ] - [ 0.0041947769659610, -0.0265032932777803, -0.0134156360877079 ] - [ 0.0084150932828957, -0.0086165497665260, 0.0274761946994329 ] - [ -0.0251952015153555, 0.0156190232827298, 0.0046095479490044 ] - [ -0.0024239468616852, 0.0244675062811945, -0.0171891133567568 ] - [ -0.0173515126930309, -0.0211743713980107, -0.0122707376780164 ] - [ -0.0059144711392675, -0.0138395925159730, -0.0259515839619588 ] - [ -0.0251106023826199, 0.0129765847727515, -0.0100531535160644 ] - [ 0.0249766267261590, -0.0060657019797592, -0.0154717606262140 ] - [ 0.0175964955778242, -0.0197941358398321, -0.0140909733423171 ] - [ 0.0015854027865230, 0.0248367609832017, -0.0167517701114776 ] - [ 0.0284506598540854, 0.0088329799546828, -0.0035409630028154 ] - [ 0.0244757532297112, 0.0075055411280248, 0.0156398323588781 ] - [ -0.0114522579325413, -0.0219537879149211, 0.0169374432673059 ] - [ 0.0228939964233089, -0.0133411319531405, -0.0140669515524300 ] - [ -0.0198549812581935, 0.0077669616101834, -0.0211057818282745 ] - [ -0.0208909261561918, 0.0078784731909544, -0.0200374365754692 ] - [ -0.0232822554086655, -0.0116264859734151, 0.0149251937004399 ] - [ -0.0029675691423328, 0.0235925347297682, -0.0182916876862184 ] - [ 0.0137602868807986, -0.0204711071998898, 0.0170759560484543 ] - [ 0.0072697284233774, -0.0197462305258707, 0.0213831108276956 ] - [ -0.0017503466384873, 0.0135477253145712, 0.0267094632189803 ] - [ -0.0247237207423267, -0.0145061927299674, 0.0088491810432652 ] - [ 0.0229409459079936, -0.0002455749689470, 0.0193300981316997 ] - [ 0.0127815790625609, -0.0199424155330253, 0.0184100868921267 ] - [ -0.0102280419991351, -0.0081019834559673, -0.0270137931609606 ] - [ -0.0157845056975448, -0.0090212206599983, -0.0238635068187346 ] - [ -0.0099464534987484, -0.0279187911761957, 0.0046485655913640 ] - [ 0.0123561798888004, -0.0213965561882551, 0.0170150580909513 ] - [ 0.0176677579014730, -0.0226321991286333, -0.0086967748813468 ] - [ 0.0279707883405274, -0.0046781273360956, 0.0097851992435869 ] - [ 0.0083194076390060, -0.0124587783631769, 0.0259916582432380 ] - [ -0.0081066953645296, -0.0158915604754455, 0.0241192826576988 ] - [ -0.0139193808808517, -0.0091410202164929, 0.0249538090338018 ] - [ 0.0154349386709055, -0.0167913515635362, 0.0194887962915906 ] - [ 0.0025136580506245, -0.0089050687245128, -0.0285373662803040 ] - [ -0.0043200835132217, 0.0158951655481732, -0.0250735037566543 ] - [ 0.0176695702582391, -0.0118426063828300, 0.0211551166612360 ] - [ -0.0011115049364758, -0.0048834739858924, -0.0295789830556309 ] - [ -0.0107195098855418, 0.0062370355567116, 0.0273165059126911 ] - [ 0.0114468520334311, 0.0274236924044789, 0.0041122589205034 ] - [ -0.0025820474435051, 0.0270688811018084, -0.0126731490520568 ] - [ -0.0262204965279614, 0.0141713608770735, 0.0034143949272035 ] - [ -0.0230512196983768, -0.0164167298864055, -0.0099565179783881 ] - [ 0.0265719043179666, -0.0139100197584019, -0.0006672714872525 ] - [ 0.0016393699581817, -0.0032079813848374, 0.0297829031757273 ] - [ 0.0158983220506442, -0.0215237581636897, -0.0135635979918678 ] - [ -0.0126106893207754, -0.0067955382509482, -0.0263588917584708 ] - [ -0.0129901275352347, -0.0245421749764887, 0.0113550972713469 ] - [ -0.0131828991398237, -0.0266299756542261, -0.0041298386075683 ] - [ 0.0138757288198248, -0.0118300333581630, -0.0238225620046089 ] - [ 0.0161578051150616, -0.0225041751861739, -0.0115103185470118 ] - [ -0.0130079800474512, 0.0213123919919240, -0.0166305262294277 ] - [ 0.0179483651936327, 0.0096152871109335, 0.0220318505952249 ] - [ -0.0044430881379356, -0.0070796382970984, 0.0288121101167685 ] - [ 0.0170064114959439, -0.0074846917795520, -0.0235533725185107 ] - # 2 - [ -0.0080512664171500, -0.0158991914810902, 0.0241328162328332 ] - 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# 91 - [ -0.2673753700000000, -0.3306501800000000, 0.9107472299999999 ] - [ -0.8982333000000000, 0.6822076800000000, 0.7628430700000000 ] - [ -0.4660669100000000, -0.0199489600000000, 1.1590470099999999 ] - [ -0.2358045000000000, 0.1814634200000000, -0.7375919900000000 ] - [ 0.1519587400000000, 0.5380993599999999, 0.1708190400000000 ] - [ 0.0253441200000000, -0.2159894100000000, 0.7881879500000000 ] - [ -0.2950494300000000, -0.1608110400000000, 0.0398961200000000 ] - [ 0.4549345700000000, 0.1138618000000000, 0.2110784300000000 ] - [ -0.4716580800000000, 0.2146851200000000, 0.4614145800000000 ] - [ 0.0200481300000000, -0.5569072900000001, -0.0518815700000000 ] - [ 0.8033786100000001, 0.2133359100000000, -0.3017505000000000 ] - [ 0.2866465200000000, 0.1448792200000000, -0.1712926000000000 ] - [ -0.5459077400000000, 0.2931962200000000, -0.3529377300000000 ] - [ 1.5212326700000001, -0.5677358500000000, 0.3073695600000000 ] - [ -0.4635501100000000, -0.2959654300000000, 0.1641351900000000 ] - 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