# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/840b515b-d4ee-43e0-a872-1b08abae89d7/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 KBF4 / Pnma (62) / materials id 4929](https://mdr.nims.go.jp/datasets/2311664b-641c-499d-81f7-18591e8a2694) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.679459590000000, 0.000000000000000, 0.000000000000000 ] # a - 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[ 0.027382420000000, -0.291434860000000, -0.844037271666667 ] - # 9 (F) - [ -1.173752130000000, 0.000000000000000, -0.304337570000000 ] - [ 0.000000000000000, -0.599269190000000, 0.000000000000000 ] - [ -0.300865130000000, 0.000000000000000, -0.734102871666667 ] - # 10 (F) - [ -1.173752130000000, 0.000000000000000, -0.304337570000000 ] - [ 0.000000000000000, -0.599269190000000, 0.000000000000000 ] - [ -0.300865130000000, 0.000000000000000, -0.734102871666667 ] - # 11 (F) - [ -1.173752130000000, 0.000000000000000, 0.304337570000000 ] - [ 0.000000000000000, -0.599269190000000, 0.000000000000000 ] - [ 0.300865130000000, 0.000000000000000, -0.734102871666667 ] - # 12 (F) - [ -1.173752130000000, 0.000000000000000, 0.304337570000000 ] - [ 0.000000000000000, -0.599269190000000, 0.000000000000000 ] - [ 0.300865130000000, 0.000000000000000, -0.734102871666667 ] - # 13 (F) - [ -0.923389650000000, 0.000000000000000, 0.315644650000000 ] - [ 0.000000000000000, -0.635071280000000, 0.000000000000000 ] - [ 0.333785320000000, 0.000000000000000, -0.958735971666667 ] - # 14 (F) - [ -0.923389650000000, 0.000000000000000, 0.315644650000000 ] - [ 0.000000000000000, -0.635071280000000, 0.000000000000000 ] - [ 0.333785320000000, 0.000000000000000, -0.958735971666667 ] - # 15 (F) - [ -0.923389650000000, 0.000000000000000, -0.315644650000000 ] - [ 0.000000000000000, -0.635071280000000, 0.000000000000000 ] - [ -0.333785320000000, 0.000000000000000, -0.958735971666667 ] - # 16 (F) - [ -0.923389650000000, 0.000000000000000, -0.315644650000000 ] - [ 0.000000000000000, -0.635071280000000, 0.000000000000000 ] - [ -0.333785320000000, 0.000000000000000, -0.958735971666667 ] - # 17 (F) - [ -0.659356980000000, 0.038045820000000, -0.043801270000000 ] - [ 0.031462310000000, -1.074668520000000, 0.296159400000000 ] - [ -0.027382420000000, 0.291434860000000, -0.844037271666667 ] - # 18 (F) - [ -0.659356980000000, -0.038045820000000, -0.043801270000000 ] - [ -0.031462310000000, -1.074668520000000, -0.296159400000000 ] - [ -0.027382420000000, -0.291434860000000, -0.844037271666667 ] - # 19 (F) - [ -0.659356980000000, 0.038045820000000, 0.043801270000000 ] - [ 0.031462310000000, -1.074668520000000, -0.296159400000000 ] - [ 0.027382420000000, -0.291434860000000, -0.844037271666667 ] - # 20 (F) - [ -0.659356980000000, -0.038045820000000, 0.043801270000000 ] - [ -0.031462310000000, -1.074668520000000, 0.296159400000000 ] - [ 0.027382420000000, 0.291434860000000, -0.844037271666667 ] - # 21 (K) - [ 1.213353520000000, 0.000000000000000, 0.046401170000000 ] - [ 0.000000000000000, 1.172857510000000, 0.000000000000000 ] - [ 0.039414600000000, 0.000000000000000, 1.203514178333333 ] - # 22 (K) - [ 1.213353520000000, 0.000000000000000, 0.046401170000000 ] - [ 0.000000000000000, 1.172857510000000, 0.000000000000000 ] - [ 0.039414600000000, 0.000000000000000, 1.203514178333333 ] - # 23 (K) - [ 1.213353520000000, 0.000000000000000, -0.046401170000000 ] - [ 0.000000000000000, 1.172857510000000, 0.000000000000000 ] - [ -0.039414600000000, 0.000000000000000, 1.203514178333333 ] - # 24 (K) - [ 1.213353520000000, 0.000000000000000, -0.046401170000000 ] - [ 0.000000000000000, 1.172857510000000, 0.000000000000000 ] - [ -0.039414600000000, 0.000000000000000, 1.203514178333333 ] dielectric_constant: - [ 1.848749780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.841904160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.843317390000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0081425711895519, -0.0109301088499417, -0.0267251053309712 ] - [ -0.0269319051006910, 0.0079449575423991, -0.0105617298439627 ] - [ -0.0050355197642047, -0.0095724747443120, 0.0279823385008082 ] - [ -0.0195496727885274, -0.0213275558300631, -0.0079338298555647 ] - [ 0.0272414413116592, -0.0120895446170443, 0.0034273584895550 ] - [ -0.0280760966329663, -0.0101385484392802, 0.0029904236155953 ] - [ 0.0014446027911478, -0.0251755216583411, 0.0162513455444835 ] - [ -0.0049706666061225, -0.0110873383738315, -0.0274292435417921 ] - [ -0.0203592827637133, -0.0208893547321062, 0.0070095980072612 ] - [ 0.0150879415337969, -0.0047042513705266, 0.0254994909618923 ] - [ 0.0120858172307011, -0.0182282998537578, -0.0205344127334477 ] - [ 0.0180202225863220, -0.0034564007981103, 0.0237344658979770 ] - [ -0.0216936060167173, -0.0205762825298403, 0.0024503173761045 ] - [ 0.0091430674215603, -0.0002184280731908, -0.0285719549086450 ] - [ 0.0289183692178634, -0.0017964355103611, -0.0077782222413895 ] - [ 0.0030271081010286, 0.0298412793046603, 0.0005785032462670 ] - [ -0.0172721965593064, -0.0224288594416744, -0.0099306339255003 ] - [ 0.0224148262107321, 0.0068084058657487, -0.0187408958032938 ] - [ -0.0203128459012046, 0.0122893419634195, 0.0183401299204791 ] - [ -0.0109012339671331, -0.0202837895335594, 0.0192283899521538 ] - [ 0.0146122342616483, 0.0157152661914110, -0.0209645657817138 ] - [ -0.0116338872574377, 0.0019711577125075, 0.0275820087113620 ] - [ 0.0159460580509736, -0.0235921266211619, -0.0094411225034974 ] - [ 0.0145751990606810, 0.0061803158310682, 0.0254826856624213 ] - [ 0.0283398972522947, 0.0093750905993528, -0.0029929751056945 ] - [ -0.0215396754328057, -0.0208355796632455, 0.0013860022892977 ] - [ 0.0163881842654063, 0.0115891463025413, 0.0222961679322116 ] - [ -0.0261807608718298, 0.0097130194002141, -0.0109647167908310 ] - [ 0.0243914668668273, 0.0032250189582631, 0.0171655351446819 ] - [ -0.0097460996908888, -0.0186636449844665, 0.0213701169091106 ] - [ 0.0012009047081229, -0.0297206429554255, -0.0039039992569318 ] - [ -0.0060775866292738, 0.0243915127105045, -0.0163742800897313 ] - [ -0.0089168207782253, -0.0041788975454901, 0.0283377331929233 ] - [ -0.0183553061010636, -0.0208478820715748, -0.0113335145063642 ] - [ -0.0133608183211144, 0.0091718362829232, 0.0252461076799856 ] - [ -0.0172806246543613, 0.0069572126049139, 0.0235154673422645 ] - [ 0.0198765891157429, 0.0109854774434845, 0.0196020532205845 ] - [ 0.0016993802731689, 0.0222980551302405, -0.0199977209725489 ] - [ 0.0214493877135336, -0.0181200235074425, 0.0105635465069381 ] - [ 0.0243086434214149, 0.0000393349348576, -0.0175809074786657 ] - [ 0.0275218244627836, 0.0079530696854464, -0.0089049346330087 ] - [ -0.0142849412397657, -0.0206389418371138, 0.0164309017896363 ] - [ 0.0039253737575680, 0.0211857545081275, 0.0208747514185140 ] - [ -0.0100403799482646, 0.0094343498535369, -0.0266492741615143 ] - [ 0.0209038553216836, 0.0208423979180630, -0.0053500730570008 ] - [ 0.0196558683205746, 0.0206151505709168, -0.0094160717660105 ] - [ -0.0086450955208160, -0.0103939925776322, -0.0267810985908363 ] - [ -0.0292306993703622, 0.0011701247807919, -0.0066480841087400 ] - [ -0.0149148404428838, 0.0137365918744897, 0.0221100334291249 ] - [ -0.0025274376749520, 0.0212244560163165, 0.0210507606895969 ] - [ 0.0004692219748300, 0.0133030064537222, -0.0268851232102545 ] - [ -0.0187009138837904, 0.0166581316458595, -0.0165161275721723 ] - [ 0.0195247860447647, 0.0217482877674585, 0.0067671788132113 ] - [ -0.0269731509720360, 0.0077640359593165, 0.0105909807035135 ] - [ -0.0272536546434821, -0.0105176410622721, -0.0068277034981765 ] - [ -0.0006026936793624, 0.0065149657482043, -0.0292778411367468 ] - [ -0.0127483756077404, -0.0244884855702244, 0.0117385260506114 ] - [ -0.0149559800695310, -0.0257287617797729, -0.0037880704111051 ] - [ 0.0054375551670636, 0.0281350327531308, -0.0088799169920331 ] - [ 0.0224094173279655, 0.0161091496960851, -0.0117606679695587 ] - [ 0.0066596717914856, -0.0254838706378042, 0.0143604007237037 ] - [ 0.0244966197354558, -0.0132147705277678, -0.0111930988307490 ] - [ -0.0185955739905723, -0.0209686397109326, -0.0107014380638423 ] - [ 0.0181805122669095, -0.0211660654004041, 0.0110211909147138 ] - [ -0.0267675088038805, -0.0023630394296154, -0.0133385350428096 ] - [ 0.0214354669183200, 0.0153971956189171, -0.0142634892318257 ] - [ -0.0022894922900318, -0.0249565267663473, 0.0164903000826084 ] - [ -0.0227588144596476, -0.0139776877542849, 0.0136623793475020 ] - [ 0.0042176281840516, -0.0178651111121394, -0.0237286623612037 ] - [ 0.0002028579370718, -0.0251531037805582, 0.0163487069477019 ] - [ 0.0242382965600925, -0.0091510054375584, -0.0151249489039396 ] - [ 0.0150615918129902, 0.0258319655012032, 0.0024203327051286 ] - [ -0.0284455240968902, 0.0095093280026588, 0.0006517973543110 ] - [ 0.0102358279976159, -0.0132072488130572, 0.0249157862407194 ] - [ -0.0138715039260743, -0.0260301552102434, -0.0054783572865907 ] - [ -0.0077321755436401, 0.0181374559795326, 0.0226107530160508 ] - [ 0.0232295205074505, 0.0010420725771667, -0.0189553016788932 ] - [ -0.0088752883843895, 0.0056125270175389, -0.0281021137384951 ] - [ -0.0061929801090894, 0.0283904733566896, 0.0074584194003503 ] - [ 0.0273987846265697, -0.0065240637192646, 0.0103316597685861 ] - [ 0.0201339359543049, 0.0066431655645214, 0.0212248197700311 ] - [ 0.0234988153540279, 0.0079654105679511, 0.0168629152711289 ] - [ -0.0036552432938061, 0.0280630798268231, 0.0099550362679620 ] - [ -0.0245970650348231, 0.0107178269686135, 0.0134206026967324 ] - [ 0.0037498906280975, 0.0261090645043664, 0.0142917833381331 ] - [ 0.0240728633969301, -0.0047408630934541, 0.0172632982075230 ] - [ -0.0296112660879235, 0.0047638508580578, -0.0006918422308398 ] - [ 0.0145340923230883, -0.0159391925981381, -0.0208495155738306 ] - [ -0.0048767231268936, -0.0242188324164466, -0.0170195689700914 ] - [ -0.0157155641801084, 0.0135283803855048, -0.0216795748723535 ] - [ 0.0252376391273683, -0.0106215664612512, -0.0122574017306260 ] - [ 0.0183362796860768, -0.0017785882050451, -0.0236773619998268 ] - [ 0.0284162972417178, -0.0017306514613709, -0.0094614426272951 ] - [ -0.0189384999177109, 0.0045779232677548, 0.0228117478379324 ] - [ 0.0106699369971725, -0.0275512361783852, -0.0052040205148719 ] - [ -0.0093088015106532, -0.0213954728746534, 0.0188568278060025 ] - # 2 - [ -0.0065377548620833, 0.0100041488660016, 0.0275168088053500 ] - [ 0.0271459902312262, -0.0053368537300539, -0.0116022931625684 ] - [ -0.0230057198900869, -0.0135872827696808, 0.0136426756640915 ] - [ -0.0230524342121784, 0.0130804017619525, -0.0140530554200536 ] - [ 0.0087972493504843, 0.0161144056228288, -0.0237262372762380 ] - [ 0.0145551452830712, -0.0254197002332213, 0.0064797056909907 ] - [ 0.0235424338298457, 0.0066438217477493, -0.0173670216776357 ] - [ -0.0205372073942498, -0.0217108078008746, 0.0026199116548184 ] - [ 0.0182577483973219, -0.0204528438501954, -0.0121793186139297 ] - [ -0.0037523841835503, 0.0089064347091470, 0.0284006167839845 ] - [ 0.0129216259230907, -0.0066392463820130, -0.0262478949819341 ] - [ -0.0243099039216735, 0.0160505256346673, 0.0071700207928493 ] - [ 0.0147320306820400, -0.0247591876490755, -0.0083636056184698 ] - [ 0.0272738675835305, 0.0036418988518064, 0.0119529377054035 ] - [ -0.0285462094694767, -0.0085363468986143, 0.0034992437113291 ] - [ 0.0262377535868100, -0.0066614144336490, -0.0129308098919213 ] - [ 0.0171472201027208, -0.0220553408948490, 0.0109331962737732 ] - [ 0.0105307159102244, -0.0058542461631415, -0.0274742028870628 ] - [ -0.0118641248312372, -0.0237549705863000, 0.0139622317139074 ] - [ -0.0110207148189997, 0.0155767406456361, 0.0231497083294124 ] - [ 0.0284959618668887, -0.0006758481420377, 0.0093553934481523 ] - [ 0.0169894441800700, 0.0245523856480518, -0.0029221816236549 ] - [ 0.0064450754074093, -0.0189374348343363, 0.0223569802273937 ] - [ 0.0187170089639716, -0.0071768021942888, 0.0223196569352366 ] - [ 0.0143358860473750, -0.0070610886550801, 0.0253894347759413 ] - [ -0.0292581179087511, -0.0024202588511690, -0.0061729153186285 ] - [ -0.0278317229764599, 0.0014076333587464, 0.0111091747888373 ] - [ 0.0181697702103478, 0.0191699405830732, 0.0142257804195271 ] - [ -0.0199720357253637, 0.0196046687186754, -0.0108062367832556 ] - [ 0.0129047888622026, -0.0121509980417673, -0.0242037119262922 ] - [ -0.0278182141790899, 0.0030200520564249, 0.0108178669553091 ] - [ -0.0084037028975321, 0.0254211264960069, -0.0135330744948821 ] - [ 0.0048565770561341, -0.0109585380724356, -0.0275013472872296 ] - [ -0.0185470376665003, -0.0231497869310979, 0.0044827177964028 ] - [ -0.0017180166730789, 0.0063947713372924, 0.0292601318905908 ] - [ 0.0009095728276930, -0.0150731042907295, -0.0259224652437208 ] - [ -0.0138195553489376, 0.0259329693469797, -0.0060416049859503 ] - [ 0.0224429637131626, -0.0016964775424686, 0.0198352046552983 ] - [ 0.0241637915592821, -0.0177786960633762, -0.0001707154523131 ] - [ -0.0024655155508165, 0.0070538787145123, -0.0290545009963970 ] - [ 0.0237962421200370, 0.0034249388854959, 0.0179445995941731 ] - [ -0.0153025799233813, -0.0099469693302144, -0.0238094277300464 ] - [ -0.0189421198723537, 0.0149826937796444, 0.0177964879076403 ] - [ -0.0122512191448417, -0.0270483835286539, -0.0042769823417815 ] - [ -0.0120894853051570, 0.0214472621608760, -0.0171423245465441 ] - [ -0.0296179924536666, -0.0012769394466717, -0.0045982549585774 ] - [ 0.0258399479568573, -0.0049317581297493, 0.0144213332024662 ] - [ -0.0044859772836760, -0.0274689352738200, -0.0111952491143802 ] - [ -0.0029918979896764, -0.0289441917174718, -0.0072994734222138 ] - [ -0.0101162325574035, -0.0093967622301409, -0.0266338637534010 ] - [ -0.0266663116633941, 0.0054429474461078, 0.0126207030457752 ] - [ -0.0259804359916013, 0.0033492492510052, -0.0146218834334346 ] - [ -0.0253706138074618, 0.0138335794636881, -0.0080600269388171 ] - [ -0.0225177597193057, -0.0094286090004668, 0.0174370820248093 ] - [ 0.0012597093165223, 0.0023428278949242, 0.0298818387970458 ] - [ -0.0094740174011429, -0.0232106047185636, 0.0164775854687947 ] - [ -0.0130112187520761, 0.0258725608751021, 0.0078306309036857 ] - [ 0.0213276385008232, -0.0188956334364669, 0.0093854607245930 ] - [ 0.0171200378391396, 0.0016527864458590, 0.0245799227287397 ] - [ -0.0224825237027552, 0.0073410850989774, -0.0184565597423957 ] - [ -0.0021721495091957, -0.0283872367189659, -0.0094576190434536 ] - [ 0.0128253847137586, 0.0241372646926637, -0.0123653532137331 ] - [ -0.0242177820408908, -0.0086351225138877, -0.0154574801371393 ] - [ -0.0175343475954086, 0.0009565600330676, 0.0243234793421198 ] - [ 0.0164126905532370, 0.0052875160087224, 0.0245492517861785 ] - [ -0.0277997172750289, -0.0032153047585433, 0.0108091412581274 ] - [ -0.0167075982439399, -0.0078556680757004, 0.0236462394473945 ] - [ 0.0238944906243098, -0.0089179315959489, 0.0157963227953454 ] - [ 0.0036439793353577, 0.0294756648354833, -0.0042316187339766 ] - 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