# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f5b4ffdf-ab24-4533-b949-fd33e3a505d6/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 RbSm(CO3)2 / C2/c (15) / materials id 9842](https://mdr.nims.go.jp/datasets/ad889e98-ef63-4793-8a62-d091d319d952) ## 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: - [ 4.358427760002352, -4.813619575000001, 0.000000000000000 ] # a - 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[ -0.445725910000000, -1.811164069000000, 0.510256280000000 ] - [ -0.210722688000000, 0.519473900000000, -1.441314281000000 ] - # 11 (O) - [ -1.276068912000000, 0.478563430000000, -0.151276139000000 ] - [ 0.445725910000000, -1.811164069000000, -0.510256280000000 ] - [ -0.210722688000000, -0.519473900000000, -1.441314281000000 ] - # 12 (O) - [ -1.276068912000000, -0.478563430000000, -0.151276139000000 ] - [ -0.445725910000000, -1.811164069000000, 0.510256280000000 ] - [ -0.210722688000000, 0.519473900000000, -1.441314281000000 ] - # 13 (O) - [ -1.553302622000000, 0.380637770000000, -0.710118869000000 ] - [ 0.379284860000000, -1.259162569000000, 0.063721020000000 ] - [ -0.632301008000000, 0.019403690000000, -2.356883801000000 ] - # 14 (O) - [ -1.553302622000000, -0.380637770000000, -0.710118869000000 ] - [ -0.379284860000000, -1.259162569000000, -0.063721020000000 ] - [ -0.632301008000000, -0.019403690000000, -2.356883801000000 ] - # 15 (O) - [ -1.553302622000000, 0.380637770000000, -0.710118869000000 ] - [ 0.379284860000000, -1.259162569000000, 0.063721020000000 ] - [ -0.632301008000000, 0.019403690000000, -2.356883801000000 ] - # 16 (O) - [ -1.553302622000000, -0.380637770000000, -0.710118869000000 ] - [ -0.379284860000000, -1.259162569000000, -0.063721020000000 ] - [ -0.632301008000000, -0.019403690000000, -2.356883801000000 ] - # 17 (Rb) - [ 1.279127928000000, 0.000000000000000, 0.029941911000000 ] - [ 0.000000000000000, 1.210376111000000, 0.000000000000000 ] - [ 0.084722782000000, 0.000000000000000, 1.253870489000000 ] - # 18 (Rb) - [ 1.279127928000000, 0.000000000000000, 0.029941911000000 ] - [ 0.000000000000000, 1.210376111000000, 0.000000000000000 ] - [ 0.084722782000000, 0.000000000000000, 1.253870489000000 ] - # 19 (Sm) - [ 4.205774068000000, 0.000000000000000, 0.162174121000000 ] - [ 0.000000000000000, 4.430886321000000, 0.000000000000000 ] - [ -0.208041758000000, 0.000000000000000, 3.833971919000000 ] - # 20 (Sm) - [ 4.205774068000000, 0.000000000000000, 0.162174121000000 ] - [ 0.000000000000000, 4.430886321000000, 0.000000000000000 ] - [ -0.208041758000000, 0.000000000000000, 3.833971919000000 ] dielectric_constant: - [ 2.867578290000000, 0.000000000000000, 0.200079550000000 ] - [ 0.000000000000000, 3.026511730000000, 0.000000000000000 ] - [ 0.200079230000000, 0.000000000000000, 2.763696670000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0078963950388129, 0.0289128825218882, 0.0013008342194535 ] - [ 0.0281795700363211, 0.0092474218250717, 0.0045163062514914 ] - [ 0.0204294262894451, -0.0204469540579222, -0.0080349618068382 ] - [ 0.0017255296380577, -0.0168048240824717, 0.0247915395856200 ] - [ -0.0261162792144817, -0.0124634089179592, 0.0079122309202251 ] - [ 0.0053330753810068, -0.0174513304159066, -0.0238119586278691 ] - [ 0.0080399667306000, -0.0204670793134054, -0.0204072927981548 ] - [ 0.0066982195454867, 0.0290151793547996, -0.0036404974837607 ] - [ -0.0258962568835854, -0.0068120042601860, -0.0135270276623714 ] - [ 0.0207309515833153, 0.0185388723947458, 0.0112489046925277 ] - [ -0.0153531162062784, 0.0194663505528709, 0.0168920993043865 ] - [ 0.0279939450678644, 0.0104272285725048, -0.0027589751419922 ] - [ 0.0082467488464224, 0.0081608884918771, 0.0276657013734910 ] - [ -0.0095898681506900, 0.0198069071101299, 0.0203892339135895 ] - [ 0.0055322898932436, 0.0286468774124704, -0.0069821331304987 ] - [ 0.0271199773837688, -0.0048363012578297, 0.0118792683633036 ] - [ -0.0137520228465481, 0.0192815397387594, 0.0184147791985313 ] - [ -0.0198232390121869, -0.0214661043081716, -0.0068004088771490 ] - [ 0.0246634120197274, 0.0167824746235503, -0.0031724837359798 ] - [ -0.0219742516402387, -0.0012886703943091, -0.0203831203074088 ] - [ -0.0065160673634311, -0.0210901175078292, 0.0203161957467727 ] - [ 0.0134964101671801, 0.0251990294459516, 0.0091025176506996 ] - [ -0.0064138667723478, -0.0252979368049327, -0.0147944822971337 ] - [ 0.0042387777321525, -0.0089385192169462, 0.0283219991798900 ] - [ 0.0061298944260633, 0.0214845234202734, -0.0200209801890178 ] - [ 0.0244346322201726, -0.0173365265203523, -0.0015471252289408 ] - [ 0.0056680485649635, 0.0246916136438126, -0.0160685233027152 ] - [ -0.0025288251968029, -0.0289311882079580, 0.0075227250381577 ] - [ -0.0195912101625048, -0.0003731371968580, 0.0227166294375044 ] - [ 0.0042054496457817, 0.0296451927499372, -0.0018646018598799 ] - [ 0.0081598187924655, 0.0088372904383189, 0.0274830794304955 ] - [ 0.0173906597578443, 0.0242736874468752, -0.0028901645140561 ] - [ 0.0094895316107409, -0.0284325952265640, -0.0012394831548354 ] - [ -0.0243805558520952, 0.0116316422169698, 0.0130496511707889 ] - [ -0.0027501164598176, 0.0137587879440903, 0.0265166478606741 ] - [ -0.0080563147068762, -0.0033066809881545, 0.0287082157959415 ] - [ 0.0172955874439555, 0.0215501440784472, -0.0116813503143538 ] - [ 0.0293216604041275, 0.0007029716146266, 0.0063044477992961 ] - [ 0.0085454399713610, -0.0285431743492812, 0.0035018072137683 ] - [ 0.0139132060497944, -0.0259489008643829, 0.0057512817133570 ] - [ 0.0036261708416463, 0.0067939775848841, -0.0289947021644177 ] - [ -0.0136653524505630, -0.0062871527143864, -0.0259563066160784 ] - [ -0.0291532375842069, -0.0070676062407197, -0.0003710530756192 ] - [ 0.0034081458535518, 0.0279126743040238, 0.0104530930847481 ] - [ 0.0086649084191666, -0.0050902723970450, -0.0282667382096226 ] - [ -0.0276155623764661, 0.0097822107906980, -0.0064567071079507 ] - [ -0.0268465108919438, -0.0083788152956905, -0.0104431942991330 ] - [ -0.0079136155191311, -0.0281016276006316, -0.0069045793217826 ] - [ 0.0147344350856730, -0.0223735425180657, -0.0135026300363446 ] - [ -0.0016854650602677, 0.0256895220317707, 0.0154015474972414 ] - [ 0.0246374476615975, 0.0077521943916847, -0.0152610502533599 ] - [ 0.0023526167729118, 0.0105785971600133, -0.0279742466644943 ] - [ -0.0192506959636773, 0.0051311430774365, 0.0224294912031667 ] - [ -0.0189375853479624, -0.0134845656093091, -0.0189613910754691 ] - [ 0.0165639403317309, -0.0218385064262126, 0.0121948972016630 ] - [ -0.0065701784999795, 0.0072478144751093, 0.0283602175558087 ] - [ -0.0196151125878417, 0.0187142368494158, 0.0128461938841924 ] - [ -0.0031980477942641, 0.0121193190800939, 0.0272560928113417 ] - [ 0.0012988652210818, -0.0263223034551806, -0.0143335023616299 ] - [ -0.0046217276793548, -0.0250181335489421, 0.0158975667001332 ] - [ 0.0085791123108678, -0.0277774288066714, -0.0074035991820074 ] - [ -0.0152316752441444, -0.0258241201536743, -0.0010539865015782 ] - [ -0.0053048975605427, 0.0064642171067681, -0.0288109694225778 ] - [ -0.0186608927170428, 0.0188424717224162, -0.0140261306992686 ] - [ -0.0201042488702995, 0.0216191496955049, 0.0053321237611680 ] - [ -0.0005937649086335, -0.0151774238925171, -0.0258707024879520 ] - [ -0.0025803515294834, -0.0024743554427035, 0.0297862275410542 ] - [ 0.0065821588697431, 0.0259429804550322, -0.0135512711478769 ] - [ 0.0057308261804786, 0.0293120182421459, 0.0028219174086508 ] - [ -0.0134873432978269, -0.0255744743852430, 0.0080023640685185 ] - [ -0.0075330586344080, 0.0170038977650284, -0.0235397639836731 ] - [ -0.0232182619561394, 0.0035998207707303, 0.0186535144719356 ] - [ 0.0181161833150522, -0.0147638131292187, -0.0188104684678753 ] - [ 0.0016051722442533, 0.0283630883750202, 0.0096415061010753 ] - [ 0.0200292841266016, -0.0209154637892677, -0.0078339742057080 ] - [ 0.0045618062707792, 0.0078739457956344, -0.0285865510538661 ] - [ 0.0186148048489423, -0.0028425864286379, 0.0233539877286838 ] - [ 0.0106815339782572, -0.0276301427987239, 0.0047413121383708 ] - [ 0.0121033492999113, 0.0047856643926229, 0.0270297308911043 ] - [ 0.0149155042347790, -0.0130981476952736, -0.0224936937912627 ] - # 2 - [ -0.0061592897846404, 0.0161407352525044, -0.0245263086268070 ] - [ 0.0019697562147063, 0.0041456664388708, -0.0296468128174387 ] - [ 0.0059075999935197, -0.0135214796527964, 0.0261202957547494 ] - [ 0.0287901000354423, 0.0032378185393852, 0.0077875972581559 ] - [ -0.0256134341427335, -0.0150765114895192, 0.0040805382882960 ] - [ 0.0008297906833948, 0.0129901988105726, -0.0270289878146325 ] - [ -0.0023870941730271, 0.0173241324569375, -0.0243757300613455 ] - [ -0.0017411044871082, -0.0209535399028530, -0.0213990121431929 ] - [ 0.0142458478205859, 0.0086818144910257, -0.0249335500283478 ] - [ 0.0136483822948870, 0.0015051234111706, -0.0266731375029216 ] - [ -0.0198842244136960, -0.0020943754879242, 0.0223658492076952 ] - [ -0.0108251732510644, 0.0178883039045798, -0.0215133495184231 ] - [ -0.0036414573603970, 0.0270088810988471, 0.0125403401102503 ] - [ -0.0273883077188241, 0.0034901833447955, 0.0117345311162701 ] - [ -0.0284952011513665, -0.0082580183589380, 0.0044529365733864 ] - [ -0.0248693038152716, 0.0144558193219368, -0.0085174535792826 ] - [ -0.0167824729548601, 0.0070969708983446, -0.0238323646662986 ] - [ -0.0246327543826726, -0.0160225513664456, -0.0060419582283011 ] - [ 0.0087822036915336, -0.0225471221795391, -0.0177341529186299 ] - [ 0.0278730702716493, -0.0033126502082093, 0.0105885930240874 ] - [ -0.0052842077022503, 0.0062893370299682, -0.0288534467383526 ] - [ -0.0213649939417999, -0.0056906433271831, 0.0202769231489799 ] - [ -0.0182836150768814, 0.0059939782108878, -0.0230169860087683 ] - [ -0.0231382697990554, -0.0183177036419984, 0.0053927918548781 ] - [ -0.0042515231498018, 0.0296833378297712, 0.0009077478671807 ] - [ -0.0142885126123199, 0.0068924542942750, 0.0254623738313792 ] - [ 0.0092985172091792, -0.0154001792140103, -0.0240077499546909 ] - [ 0.0189829367261569, 0.0044065301238043, -0.0228085643020057 ] - [ -0.0247890389426108, 0.0162906098449659, -0.0044854853896569 ] - [ 0.0106484277486957, -0.0272319013353602, -0.0067107776108299 ] - [ -0.0254483862591306, 0.0098362888514922, -0.0124750574522164 ] - [ 0.0206249001413713, 0.0191401213227684, 0.0104052510737687 ] - [ -0.0270531547625141, 0.0118109347207336, 0.0053505736531731 ] - [ 0.0123448851302732, 0.0242550097184440, 0.0126213436162140 ] - [ 0.0132869497320414, -0.0159353473711844, 0.0216684487441508 ] - [ 0.0103331888433649, -0.0148016059988554, -0.0239611700086203 ] - [ 0.0245799742738236, -0.0058594201773594, 0.0161707161215366 ] - [ 0.0064190814411226, -0.0258214752053832, -0.0138580955282468 ] - [ 0.0232920243293267, -0.0164069052133646, 0.0093965453205803 ] - [ -0.0014939253816363, -0.0180158322342471, 0.0239415533301740 ] - [ -0.0151826072153389, 0.0241322867783344, -0.0093338723471540 ] - [ -0.0000999635728450, -0.0136383739515727, 0.0267204933195697 ] - [ -0.0299484527029255, 0.0016133654108962, -0.0006980205953679 ] - [ 0.0248724922447571, -0.0154275827511089, 0.0065839820771465 ] - [ 0.0003091718705426, -0.0287644678287939, 0.0085152688319714 ] - [ -0.0092456101844146, 0.0281298383192422, -0.0048198431977753 ] - [ 0.0241361013563536, -0.0174487690480009, 0.0036040352419685 ] - [ -0.0167852482914559, 0.0216447132822006, 0.0122377214678839 ] - [ 0.0021777411369773, 0.0269457638373352, -0.0130070463504545 ] - [ -0.0073793796335738, 0.0288685948143242, 0.0034855400829671 ] - [ -0.0021851768916409, 0.0274192403493696, -0.0119754023154022 ] - [ -0.0146266581830594, -0.0189288537088266, -0.0181041257084064 ] - [ 0.0160251340355684, 0.0083052853459354, -0.0239628319374956 ] - [ -0.0159554139857670, 0.0067562919593741, -0.0244903508244061 ] - [ -0.0011912069531828, 0.0176310223502736, 0.0242431036973165 ] - [ 0.0110808860502248, -0.0260197150356219, -0.0100094152579942 ] - [ -0.0152874950568017, 0.0241701342027923, 0.0090607454167565 ] - [ -0.0025494536546666, 0.0297893234009028, -0.0024691086203587 ] - [ -0.0029388844593660, -0.0182182286324010, -0.0236528878497333 ] - [ 0.0216412946846488, 0.0200488312838459, 0.0054496539820498 ] - [ 0.0186788134882635, -0.0055794850822573, 0.0228028786096742 ] - [ -0.0273699455097393, -0.0000941958013546, 0.0122832084548342 ] - [ -0.0247999177650364, -0.0168453781558278, -0.0010942182755699 ] - [ 0.0153700028188025, 0.0249458992544503, 0.0064393418714042 ] - [ 0.0019781975698165, 0.0076577498921916, -0.0289386523695111 ] - [ -0.0128585128741451, -0.0105660708963152, -0.0249603043346728 ] - [ -0.0009706580934732, 0.0102790792302842, -0.0281673277582932 ] - [ 0.0253974133001042, 0.0158577391861303, 0.0018717653614594 ] - [ 0.0084003795344883, -0.0287994025934525, 0.0001674333801641 ] - [ -0.0001713690382669, -0.0285170522538007, -0.0093138801477538 ] - [ -0.0278025003552453, -0.0110448139185899, -0.0022434481273943 ] - [ -0.0070202155109595, -0.0290508137526022, 0.0026013063047824 ] - [ 0.0123129579444792, -0.0273334002498593, 0.0011297333483956 ] - [ -0.0010975081113997, 0.0044628183863678, -0.0296458888886083 ] - [ -0.0066663472978626, 0.0222110198676683, -0.0190323516713602 ] - [ 0.0125266784832832, -0.0106800745365892, -0.0250802379189143 ] - [ -0.0253838399419204, -0.0013710530425112, -0.0159305016668524 ] - [ 0.0075989757568083, 0.0148822123212458, -0.0249153632097306 ] - [ 0.0247311875641071, 0.0165769216349481, -0.0036842951534509 ] - [ 0.0005039798765997, 0.0299878300867536, 0.0006899644715325 ] - # 3 - [ 0.0121706211665326, -0.0258755506310749, 0.0090736905369000 ] - [ -0.0273982527863975, 0.0107192200691716, 0.0058680546488023 ] - [ 0.0069304432787493, -0.0231870308270354, -0.0177293699094510 ] - [ -0.0068626068036767, -0.0066948156160697, 0.0284268195851200 ] - [ 0.0263149733525455, -0.0143616585788221, -0.0011246956566854 ] - [ 0.0258192292123079, -0.0152296609978520, -0.0011936619173005 ] - 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