# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ffc465e2-d8e7-4e6f-a950-c1a8ff0db589/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 Ba(NO3)2 / Pa-3 (205) / materials id 4396](https://mdr.nims.go.jp/datasets/45d33680-f048-47f2-81e8-f06e9b55e1a2) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"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: - 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# 3 (N) - [ 1.888372720000000, 0.769270580000000, 0.945039090000000 ] - [ 0.945039090000000, 1.888372720000000, -0.769270580000000 ] - [ 0.769270580000000, -0.945039090000000, 1.888372720000000 ] - # 4 (N) - [ 1.888372720000000, -0.769270580000000, 0.945039090000000 ] - [ -0.945039090000000, 1.888372720000000, 0.769270580000000 ] - [ 0.769270580000000, 0.945039090000000, 1.888372720000000 ] - # 5 (N) - [ 1.888372720000000, -0.769270580000000, -0.945039090000000 ] - [ -0.945039090000000, 1.888372720000000, -0.769270580000000 ] - [ -0.769270580000000, -0.945039090000000, 1.888372720000000 ] - # 6 (N) - [ 1.888372720000000, -0.769270580000000, 0.945039090000000 ] - [ -0.945039090000000, 1.888372720000000, 0.769270580000000 ] - [ 0.769270580000000, 0.945039090000000, 1.888372720000000 ] - # 7 (N) - [ 1.888372720000000, 0.769270580000000, 0.945039090000000 ] - [ 0.945039090000000, 1.888372720000000, -0.769270580000000 ] - [ 0.769270580000000, -0.945039090000000, 1.888372720000000 ] - # 8 (N) - [ 1.888372720000000, 0.769270580000000, -0.945039090000000 ] - [ 0.945039090000000, 1.888372720000000, 0.769270580000000 ] - [ -0.769270580000000, 0.945039090000000, 1.888372720000000 ] - # 9 (O) - [ -0.976638490000000, 0.093053590000000, -0.615237910000000 ] - [ 0.149428960000000, -0.924598320000000, -0.434566100000000 ] - [ -0.515879520000000, -0.482491040000000, -1.312967820000001 ] - # 10 (O) - [ -0.924598320000000, -0.434566100000000, -0.149428960000000 ] - [ -0.482491040000000, -1.312967820000001, 0.515879520000000 ] - [ -0.093053590000000, 0.615237910000000, -0.976638490000000 ] - # 11 (O) - [ -0.976638490000000, -0.093053590000000, -0.615237910000000 ] - [ -0.149428960000000, -0.924598320000000, 0.434566100000000 ] - [ -0.515879520000000, 0.482491040000000, -1.312967820000001 ] - # 12 (O) - [ -0.976638490000000, -0.093053590000000, 0.615237910000000 ] - [ -0.149428960000000, -0.924598320000000, -0.434566100000000 ] - [ 0.515879520000000, -0.482491040000000, -1.312967820000001 ] - # 13 (O) - [ -0.976638490000000, 0.093053590000000, 0.615237910000000 ] - [ 0.149428960000000, -0.924598320000000, 0.434566100000000 ] - [ 0.515879520000000, 0.482491040000000, -1.312967820000001 ] - # 14 (O) - [ -1.312967820000001, 0.515879520000000, 0.482491040000000 ] - [ 0.615237910000000, -0.976638490000000, 0.093053590000000 ] - [ 0.434566100000000, 0.149428960000000, -0.924598320000000 ] - # 15 (O) - [ -0.924598320000000, 0.434566100000000, 0.149428960000000 ] - [ 0.482491040000000, -1.312967820000001, 0.515879520000000 ] - [ 0.093053590000000, 0.615237910000000, -0.976638490000000 ] - # 16 (O) - [ -0.924598320000000, 0.434566100000000, -0.149428960000000 ] - [ 0.482491040000000, -1.312967820000001, -0.515879520000000 ] - [ -0.093053590000000, -0.615237910000000, -0.976638490000000 ] - # 17 (O) - [ -1.312967820000001, -0.515879520000000, -0.482491040000000 ] - [ -0.615237910000000, -0.976638490000000, 0.093053590000000 ] - [ -0.434566100000000, 0.149428960000000, -0.924598320000000 ] - # 18 (O) - [ -0.924598320000000, -0.434566100000000, 0.149428960000000 ] - [ -0.482491040000000, -1.312967820000001, -0.515879520000000 ] - [ 0.093053590000000, -0.615237910000000, -0.976638490000000 ] - # 19 (O) - [ -1.312967820000001, 0.515879520000000, -0.482491040000000 ] - [ 0.615237910000000, -0.976638490000000, -0.093053590000000 ] - [ -0.434566100000000, -0.149428960000000, -0.924598320000000 ] - # 20 (O) - [ -1.312967820000001, -0.515879520000000, 0.482491040000000 ] - [ -0.615237910000000, -0.976638490000000, -0.093053590000000 ] - [ 0.434566100000000, -0.149428960000000, -0.924598320000000 ] - # 21 (O) - [ -0.924598320000000, -0.434566100000000, -0.149428960000000 ] - [ -0.482491040000000, -1.312967820000001, 0.515879520000000 ] - [ -0.093053590000000, 0.615237910000000, -0.976638490000000 ] - # 22 (O) - [ -0.976638490000000, -0.093053590000000, -0.615237910000000 ] - [ -0.149428960000000, -0.924598320000000, 0.434566100000000 ] - [ -0.515879520000000, 0.482491040000000, -1.312967820000001 ] - # 23 (O) - [ -0.976638490000000, -0.093053590000000, 0.615237910000000 ] - [ -0.149428960000000, -0.924598320000000, -0.434566100000000 ] - [ 0.515879520000000, -0.482491040000000, -1.312967820000001 ] - # 24 (O) - [ -0.976638490000000, 0.093053590000000, -0.615237910000000 ] - [ 0.149428960000000, -0.924598320000000, -0.434566100000000 ] - [ -0.515879520000000, -0.482491040000000, -1.312967820000001 ] - # 25 (O) - [ -0.976638490000000, 0.093053590000000, 0.615237910000000 ] - [ 0.149428960000000, -0.924598320000000, 0.434566100000000 ] - [ 0.515879520000000, 0.482491040000000, -1.312967820000001 ] - # 26 (O) - [ -1.312967820000001, 0.515879520000000, 0.482491040000000 ] - [ 0.615237910000000, -0.976638490000000, 0.093053590000000 ] - [ 0.434566100000000, 0.149428960000000, -0.924598320000000 ] - # 27 (O) - [ -0.924598320000000, 0.434566100000000, 0.149428960000000 ] - [ 0.482491040000000, -1.312967820000001, 0.515879520000000 ] - [ 0.093053590000000, 0.615237910000000, -0.976638490000000 ] - # 28 (O) - [ -0.924598320000000, 0.434566100000000, -0.149428960000000 ] - [ 0.482491040000000, -1.312967820000001, -0.515879520000000 ] - [ -0.093053590000000, -0.615237910000000, -0.976638490000000 ] - # 29 (O) - [ -1.312967820000001, -0.515879520000000, -0.482491040000000 ] - [ -0.615237910000000, -0.976638490000000, 0.093053590000000 ] - [ -0.434566100000000, 0.149428960000000, -0.924598320000000 ] - # 30 (O) - [ -0.924598320000000, -0.434566100000000, 0.149428960000000 ] - [ -0.482491040000000, -1.312967820000001, -0.515879520000000 ] - [ 0.093053590000000, -0.615237910000000, -0.976638490000000 ] - # 31 (O) - [ -1.312967820000001, 0.515879520000000, -0.482491040000000 ] - [ 0.615237910000000, -0.976638490000000, -0.093053590000000 ] - [ -0.434566100000000, -0.149428960000000, -0.924598320000000 ] - # 32 (O) - [ -1.312967820000001, -0.515879520000000, 0.482491040000000 ] - [ -0.615237910000000, -0.976638490000000, -0.093053590000000 ] - [ 0.434566100000000, -0.149428960000000, -0.924598320000000 ] - # 33 (Ba) - [ 2.651663820000001, 0.292196850000000, -0.149590020000000 ] - [ 0.149590020000000, 2.651663820000001, 0.292196850000000 ] - [ -0.292196850000000, 0.149590020000000, 2.651663820000001 ] - # 34 (Ba) - [ 2.651663820000001, 0.292196850000000, 0.149590020000000 ] - [ 0.149590020000000, 2.651663820000001, -0.292196850000000 ] - [ 0.292196850000000, -0.149590020000000, 2.651663820000001 ] - # 35 (Ba) - [ 2.651663820000001, -0.292196850000000, 0.149590020000000 ] - [ -0.149590020000000, 2.651663820000001, 0.292196850000000 ] - [ 0.292196850000000, 0.149590020000000, 2.651663820000001 ] - # 36 (Ba) - [ 2.651663820000001, -0.292196850000000, -0.149590020000000 ] - [ -0.149590020000000, 2.651663820000001, -0.292196850000000 ] - [ -0.292196850000000, -0.149590020000000, 2.651663820000001 ] dielectric_constant: - [ 2.546267569999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.546267569999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.546267569999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0087923565408693, -0.0043253239517805, 0.0019965067418837 ] - [ 0.0025435488683334, -0.0039124525410075, -0.0088443809432184 ] - [ -0.0087430359110685, 0.0046061837908332, 0.0015304881387424 ] - [ 0.0037554920499926, 0.0044111613476668, -0.0081509468791848 ] - [ 0.0096427834909480, -0.0026294775988473, 0.0003202719217494 ] - [ 0.0057003924848243, -0.0022528127171261, 0.0079012885265958 ] - [ 0.0085384973126364, 0.0036048810941640, 0.0037548496559837 ] - [ 0.0074220683877837, -0.0050962411670064, -0.0043521519751465 ] - [ 0.0087646537724754, -0.0035913368761083, -0.0032067341160341 ] - [ -0.0057209264843035, -0.0019570834253363, -0.0079649748667192 ] - [ 0.0050329357623577, -0.0066735320078398, -0.0054894014384375 ] - [ 0.0090762008424099, 0.0031947371141954, -0.0027232761592283 ] - [ -0.0016652829511184, 0.0093086825111487, 0.0032519628840669 ] - [ 0.0071671708805545, 0.0066517753278383, 0.0020941696580967 ] - [ 0.0098548311337108, 0.0016856101394251, 0.0002025383517035 ] - [ -0.0004714870566577, -0.0078488394761972, 0.0061784641159671 ] - [ 0.0034540104776642, -0.0089087855050609, -0.0029501444786660 ] - [ 0.0022852949172461, -0.0058322626404778, -0.0077950073530239 ] - [ -0.0072518137820900, -0.0067491643350639, 0.0013638099751037 ] - [ -0.0072094270572756, 0.0063145047450502, 0.0028550291295469 ] - [ -0.0032047201160478, 0.0091315987739777, 0.0025186648861824 ] - [ -0.0012914837259180, -0.0049169787720694, 0.0086113523642171 ] - [ 0.0049503323942673, 0.0086619976841580, 0.0006811793492968 ] - [ -0.0020364097961215, -0.0012042877791854, 0.0097161065292207 ] - [ 0.0082891008561295, -0.0052958133835175, 0.0018014348736131 ] - [ 0.0036511341188071, 0.0026625957129372, -0.0089207512977289 ] - [ 0.0042470295724663, 0.0056979779717505, 0.0070353242174076 ] - [ 0.0058063581472871, -0.0081065334358482, 0.0007551958149438 ] - [ 0.0002598296560008, -0.0098415523946754, -0.0017539484065162 ] - [ 0.0000945188960472, 0.0065808500800319, 0.0075288430985401 ] - [ 0.0001606668125817, -0.0042752376156825, -0.0090386132512011 ] - [ 0.0040110458195855, 0.0006963408307033, -0.0091338174319767 ] - [ 0.0042385265005517, -0.0017221256902327, 0.0088920850317100 ] - [ -0.0036448833293404, -0.0091883526024335, 0.0015129448003313 ] - [ -0.0083252039413210, -0.0001375742088333, 0.0055382355197731 ] - [ -0.0060672198190415, 0.0076684046224094, -0.0020938992846935 ] - # 2 - [ 0.0093434575018136, 0.0000309483918977, -0.0035635437571105 ] - [ 0.0016441794465388, 0.0074602916315324, -0.0064529623212961 ] - [ -0.0038194508358992, -0.0088658380481254, -0.0026093506886887 ] - [ 0.0098804129497677, -0.0000882619981107, 0.0015393666755367 ] - [ 0.0049122603602136, 0.0078639323117985, -0.0037454327852633 ] - [ -0.0026215767114597, -0.0029653137541553, -0.0091833681122641 ] - [ -0.0071457645203941, -0.0034111824021164, 0.0061075268348628 ] - [ -0.0090538593098482, 0.0041768316632129, 0.0007626984034708 ] - [ 0.0049214999124233, -0.0086794694850076, -0.0006675687761113 ] - [ 0.0076387092499130, -0.0009450506381666, 0.0063841209486189 ] - [ -0.0053520395273336, -0.0023746547887758, 0.0081065829750890 ] - [ -0.0074517950494771, 0.0026119065985125, -0.0061358531974970 ] - [ -0.0054227369594756, -0.0043998352735788, 0.0071578888950381 ] - [ -0.0096415336993516, -0.0022221623755299, -0.0014501111340330 ] - [ -0.0013937650799112, 0.0094874408521133, -0.0028365269220778 ] - [ 0.0087876778254059, 0.0047704881618437, 0.0001384237500517 ] - [ -0.0008630565699000, 0.0031706685204302, 0.0094446807511268 ] - [ 0.0071546209848031, -0.0063647089313031, -0.0028812981073825 ] - [ 0.0088958374819992, 0.0018524466723730, -0.0041752265591070 ] - [ -0.0033434121266761, 0.0086332116353044, 0.0037801127246736 ] - [ 0.0073988952617741, -0.0034648066127655, -0.0057664082444303 ] - [ 0.0064219819753294, -0.0074331847889986, -0.0018724079152642 ] - [ 0.0039981918568787, 0.0085288010906472, 0.0033576798286561 ] - [ 0.0091001611605608, -0.0041263044376254, 0.0004008472774694 ] - [ 0.0070457098039407, -0.0063269566852229, 0.0032136571786622 ] - [ 0.0051394996674518, -0.0004395984454563, 0.0085669303939635 ] - [ -0.0002461558242957, -0.0009190745769802, 0.0099546325513358 ] - [ 0.0056046832393783, -0.0082207218794169, -0.0010036222235022 ] - [ 0.0097985627133501, 0.0003773556809905, -0.0019610638547912 ] - [ -0.0008074654301907, 0.0097556777984814, 0.0020432205635377 ] - [ -0.0011277881616792, -0.0033723849188896, 0.0093463957663488 ] - [ 0.0077428579753815, 0.0063279194978111, 0.0000747342110014 ] - [ -0.0052115073453523, -0.0009266854497226, 0.0084841879556391 ] - [ 0.0017939810818835, 0.0018019485703435, 0.0096713294446876 ] - [ -0.0071715878875199, 0.0065178747407420, -0.0024669081935847 ] - [ 0.0057974390581514, -0.0033934658425724, -0.0074077047688414 ] - # 3 - [ 0.0094877606945967, -0.0006903545890917, 0.0030831489654873 ] - [ -0.0004369895327478, 0.0092072391038036, 0.0038776008347506 ] - [ 0.0039232090100471, -0.0060308943329869, -0.0069452677851781 ] - [ 0.0076404120635088, 0.0028581347164595, 0.0057840443845425 ] - [ 0.0095524413115424, -0.0022743695246335, 0.0018915888176228 ] - [ -0.0005788246743012, 0.0026685164983437, -0.0096199782585247 ] - [ 0.0053026291125338, 0.0035162043433061, 0.0077148189551684 ] - [ -0.0090860745546543, -0.0026760401515551, 0.0032065648745235 ] - [ 0.0066653822814300, 0.0022756394968495, 0.0070988832870232 ] - [ -0.0063358828685225, 0.0023183897985393, 0.0073811690820894 ] - [ 0.0045981638367276, 0.0017443522435480, -0.0087071306743978 ] - [ 0.0004701474478098, 0.0095376361659850, 0.0029685784043231 ] - [ 0.0094732549107848, -0.0028854139432296, -0.0013899020726324 ] - [ -0.0090509468554587, 0.0042515935983070, -0.0000656726312599 ] - [ 0.0014403533113513, -0.0046360529883640, 0.0087425622690125 ] - [ 0.0099653580164962, 0.0003958703275351, 0.0007313865508970 ] - [ -0.0083457301005071, -0.0013066256594042, -0.0053517771324744 ] - [ -0.0029298707800032, 0.0064411206176132, 0.0070659622417503 ] - [ -0.0044437425686891, 0.0058378202311974, 0.0067950722535852 ] - [ -0.0017069575949811, -0.0078818039309797, 0.0059129909996997 ] - [ 0.0017936121938431, -0.0098040091018221, 0.0008150833267144 ] - [ 0.0005511147970177, -0.0098508203996397, -0.0016302177567889 ] - [ 0.0001911346564907, -0.0087331439495846, -0.0048678192549561 ] - [ -0.0039842819836624, -0.0091432006839504, 0.0007262081848008 ] - [ -0.0085678390128779, -0.0040563352798956, 0.0031840663853759 ] - [ 0.0002771346986906, -0.0045199398367535, 0.0089159037809361 ] - [ 0.0023124936796541, 0.0000573659368157, -0.0097287759831776 ] - [ -0.0023987533167460, 0.0006364105288263, 0.0096871545958656 ] - [ 0.0095577634245607, -0.0026055103990947, -0.0013639918915957 ] - [ 0.0061361945111662, -0.0044696884218227, -0.0065091475888136 ] - [ 0.0022742358049699, -0.0097325120371876, -0.0003256700007542 ] - [ -0.0024953853008224, -0.0027367550136073, -0.0092888763688583 ] - [ 0.0029590792054680, -0.0013600899202191, -0.0094548403299413 ] - [ 0.0014792555471323, -0.0095189061987241, -0.0026836966680626 ] - [ 0.0074172662982221, 0.0057638277012174, -0.0034296429685810 ] - [ 0.0058607506140664, -0.0062842484736675, -0.0051146674731529 ] - # 4 - [ -0.0022817340040001, -0.0083585842220015, 0.0049927707476609 ] - [ -0.0074943004503130, 0.0003190027531247, 0.0066131458477745 ] - [ 0.0009705480330464, -0.0024435597435816, 0.0096481631565339 ] - [ 0.0096145754896058, 0.0018367566980996, 0.0020460359201777 ] - [ 0.0018035917643431, -0.0087460350120163, -0.0045004364584091 ] - [ -0.0061774654240167, -0.0065364685869452, -0.0043718988262490 ] - [ -0.0077161368707364, 0.0024559610790294, -0.0058676645243534 ] - [ 0.0069204622160058, -0.0055263383085515, 0.0046440055573042 ] - [ 0.0023260993717081, 0.0052225176984055, 0.0082045457279962 ] - [ -0.0074145186293468, 0.0061035304764843, -0.0027878000677411 ] - [ 0.0020476005403416, 0.0066890247878793, 0.0071459274705477 ] - [ -0.0086402376040754, 0.0013017605389860, -0.0048633027506275 ] - [ -0.0071682074254798, 0.0044701722083627, -0.0053511085517749 ] - [ 0.0060039051904494, 0.0079964803906423, -0.0000970763934611 ] - [ -0.0063765833641738, 0.0007946899983870, 0.0076620919079717 ] - [ 0.0017572919660468, -0.0002449664071235, -0.0098413371248753 ] - [ -0.0091030159090758, -0.0019360670556995, -0.0036587901982689 ] - [ -0.0059727466530111, 0.0070875922333875, 0.0037539757261029 ] - [ -0.0096728088156498, -0.0000874960761907, -0.0025355697688170 ] - [ -0.0052043825174015, -0.0084702113604631, 0.0010816293827591 ] - [ -0.0037681480679665, -0.0069701284838812, -0.0061006859496345 ] - [ 0.0045593228057881, 0.0061658565941444, -0.0064183166027446 ] - [ 0.0021941895470254, 0.0051707173589539, -0.0082734040289072 ] - [ 0.0054967041188079, -0.0030637545510102, -0.0077717212946325 ] - [ -0.0038262629506104, 0.0059022526121976, 0.0071079621506163 ] - [ -0.0047252218186382, 0.0082117309910978, -0.0031999613895342 ] - [ -0.0027900074671267, 0.0089311017625993, 0.0035286370795922 ] - [ -0.0036566153021481, -0.0024521371804254, -0.0089786517796645 ] - [ 0.0096475864860857, -0.0003792757069386, 0.0026038865051346 ] - [ -0.0082771032525551, 0.0029280873390109, 0.0047870519405649 ] - [ -0.0037193578730089, 0.0078553544890967, -0.0049456832554374 ] - [ -0.0065484699920219, 0.0072411898631733, -0.0021639570534245 ] - [ 0.0087178361413511, -0.0021556278356931, -0.0043991591976805 ] - [ -0.0084846198071465, 0.0015436599116330, 0.0050624441533111 ] - [ -0.0042307698902900, 0.0087710208170470, -0.0022737150134404 ] - [ 0.0015689952411914, -0.0079681839223906, 0.0058349206431686 ] - # 5 - [ 0.0016415377429846, 0.0093040519090325, -0.0032771896363172 ] - [ 0.0015202034209184, -0.0063349338846774, -0.0075866721450049 ] - [ 0.0076595418081950, -0.0028564474501087, 0.0057595249155881 ] - [ 0.0085022146040583, -0.0051904126055721, -0.0008786147110407 ] - [ -0.0006946315499067, 0.0012163403164979, -0.0099014142042607 ] - [ -0.0051488543736100, -0.0080319066382157, 0.0029962934426295 ] - [ 0.0010327041677107, -0.0043250453416100, 0.0089569807912606 ] - [ 0.0074939974272262, -0.0057150657432814, -0.0033433555166478 ] - [ 0.0074973043433294, -0.0014435929178649, 0.0064580544338821 ] - [ 0.0090321151583346, -0.0037565555961212, 0.0020758578515481 ] - [ -0.0099799805318906, -0.0001828443543521, -0.0006054391176381 ] - 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