# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/35961bed-8949-4398-a965-90e23a11d444/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 Na2Te2O7 / Imma (74) / materials id 20254](https://mdr.nims.go.jp/datasets/e4b64bd8-d50d-4725-8ce5-153aa33981a5) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.644104550000000, 5.083329470000000, 3.748687470000000 ] # a - 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[ -0.857522790000000, -2.380324730000000, 0.876710130000000 ] - [ 0.486305170000000, 0.879449240000000, -1.602376919090909 ] - # 3 (O) - [ -1.933871479999999, 0.858423030000000, 0.528805750000000 ] - [ 0.857522790000000, -2.380324730000000, -0.876710130000000 ] - [ 0.486305170000000, -0.879449240000000, -1.602376919090909 ] - # 4 (O) - [ -1.933871479999999, -0.858423030000000, -0.528805750000000 ] - [ -0.857522790000000, -2.380324730000000, -0.876710130000000 ] - [ -0.486305170000000, -0.879449240000000, -1.602376919090909 ] - # 5 (O) - [ -1.933871479999999, 0.858423030000000, -0.528805750000000 ] - [ 0.857522790000000, -2.380324730000000, 0.876710130000000 ] - [ -0.486305170000000, 0.879449240000000, -1.602376919090909 ] - # 6 (O) - [ -1.933871479999999, -0.858423030000000, 0.528805750000000 ] - [ -0.857522790000000, -2.380324730000000, 0.876710130000000 ] - [ 0.486305170000000, 0.879449240000000, -1.602376919090909 ] - # 7 (O) - [ -1.933871479999999, 0.858423030000000, 0.528805750000000 ] - [ 0.857522790000000, -2.380324730000000, -0.876710130000000 ] - [ 0.486305170000000, -0.879449240000000, -1.602376919090909 ] - # 8 (O) - [ -1.933871479999999, -0.858423030000000, -0.528805750000000 ] - [ -0.857522790000000, -2.380324730000000, -0.876710130000000 ] - [ -0.486305170000000, -0.879449240000000, -1.602376919090909 ] - # 9 (O) - [ -3.818058630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.255358760000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.314761439090909 ] - # 10 (O) - [ -3.818058630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.255358760000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.314761439090909 ] - # 11 (O) - [ -1.339266510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.532800140000000, -0.116134700000000 ] - [ 0.000000000000000, 0.106506930000000, -1.663649769090909 ] - # 12 (O) - [ -1.339266510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.532800140000000, -0.116134700000000 ] - [ 0.000000000000000, 0.106506930000000, -1.663649769090909 ] - # 13 (O) - [ -1.339266510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.532800140000000, 0.116134700000000 ] - [ 0.000000000000000, -0.106506930000000, -1.663649769090909 ] - # 14 (O) - [ -1.339266510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.532800140000000, 0.116134700000000 ] - [ 0.000000000000000, -0.106506930000000, -1.663649769090909 ] - # 15 (Na) - [ 1.201636320000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.983257599999999, 0.175957970000000 ] - [ 0.000000000000000, 0.068462290000000, 1.362087140909091 ] - # 16 (Na) - [ 1.201636320000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.983257599999999, -0.175957970000000 ] - [ 0.000000000000000, -0.068462290000000, 1.362087140909091 ] - # 17 (Na) - [ 1.059612650000001, 0.000000000000000, -0.145164550000000 ] - [ 0.000000000000000, 1.236685940000000, 0.000000000000000 ] - [ -0.424759110000000, 0.000000000000000, 1.285553700909091 ] - # 18 (Na) - [ 1.059612650000001, 0.000000000000000, 0.145164550000000 ] - [ 0.000000000000000, 1.236685940000000, 0.000000000000000 ] - [ 0.424759110000000, 0.000000000000000, 1.285553700909091 ] - # 19 (Te) - [ 5.575403570000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.000519379999999, -1.139393040000000 ] - [ 0.000000000000000, -2.515173210000000, 3.690722050909090 ] - # 20 (Te) - [ 5.575403570000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.000519379999999, 1.139393040000000 ] - [ 0.000000000000000, 2.515173210000000, 3.690722050909090 ] - # 21 (Te) - [ 6.395425030000000, 0.000000000000000, 0.927134730000000 ] - [ 0.000000000000000, 5.621795039999999, 0.000000000000000 ] - [ 0.493975880000000, 0.000000000000000, 4.713205760909090 ] - # 22 (Te) - [ 6.395425030000000, 0.000000000000000, -0.927134730000000 ] - [ 0.000000000000000, 5.621795039999999, 0.000000000000000 ] - [ -0.493975880000000, 0.000000000000000, 4.713205760909090 ] dielectric_constant: - [ 4.267471999999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.120208070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.744255440000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0037065245989241, 0.0251000199604756, 0.0160078316264664 ] - [ -0.0148391732518409, -0.0193356305412913, -0.0174909213242908 ] - [ -0.0284713868922946, 0.0085000972444767, -0.0041386562147290 ] - [ 0.0153127943378543, 0.0142792859790631, 0.0214853513235113 ] - [ 0.0126818367276414, -0.0269239924691350, 0.0037775185949788 ] - [ -0.0084774158034541, -0.0000855180110398, 0.0287771803338189 ] - [ -0.0062321217559108, -0.0279216897967018, -0.0090299444802426 ] - [ -0.0258308263657191, -0.0072956970338315, -0.0133992990135534 ] - [ -0.0286011988214825, -0.0087918315818583, 0.0021622033693122 ] - [ 0.0226328776751089, -0.0099443463390789, 0.0169959649338308 ] - [ -0.0166503611241879, 0.0021088342085301, -0.0248660067705907 ] - [ 0.0185717226352459, 0.0235536033481966, -0.0005647014036792 ] - [ 0.0235187537723156, -0.0176754966444705, -0.0058689896377915 ] - [ 0.0104209330750214, 0.0272176628870003, -0.0071135772165297 ] - [ 0.0222089877457890, -0.0199853486696191, -0.0027104800056718 ] - [ 0.0124628042126000, -0.0146911577123821, 0.0229967040296716 ] - [ 0.0001965566323234, 0.0297948953001721, -0.0034965096227631 ] - [ 0.0098205215302243, -0.0095179847708832, 0.0267014105016128 ] - [ -0.0035767547726326, -0.0021321625932000, -0.0297096063247666 ] - [ 0.0169770024575110, -0.0241801058423364, -0.0052061376289024 ] - [ 0.0156660072604928, 0.0243120996368283, 0.0079685649751457 ] - [ -0.0296081413938109, -0.0036637645688462, -0.0031519505688018 ] - [ 0.0180384608610454, -0.0018294425235380, 0.0239011938994186 ] - [ 0.0168962982211310, -0.0094404144440936, 0.0229214677005281 ] - [ 0.0169300441316230, -0.0125746914662637, -0.0213366056398288 ] - [ 0.0080476087463338, -0.0220900509794018, 0.0186350648293308 ] - [ -0.0073909716594142, -0.0042457398933739, 0.0287636442525552 ] - [ -0.0039776015368949, 0.0203262520926802, -0.0217030449909340 ] - [ 0.0008539593644932, -0.0178257395449889, 0.0241145964734642 ] - [ 0.0209050611046177, -0.0209092570755956, -0.0050775376669064 ] - [ 0.0292139157005611, -0.0060583584500975, 0.0031374228804294 ] - [ -0.0156700647795308, -0.0141918632569262, 0.0212847383611360 ] - [ -0.0205434345199827, 0.0197841732506189, -0.0093034287718387 ] - [ 0.0180831449678050, 0.0235704015320319, 0.0041756484157715 ] - [ -0.0073665994939910, -0.0181914055446326, -0.0226893361781662 ] - [ -0.0251405933048164, -0.0121185950652238, 0.0110041002325022 ] - [ 0.0261414730414595, -0.0094588876706570, -0.0112762064213341 ] - [ 0.0094918562973822, -0.0263969089343067, 0.0106352180393148 ] - [ -0.0151964124390977, 0.0251556754128483, -0.0060217143326679 ] - [ -0.0198107186259479, -0.0073131052049291, 0.0213085410055489 ] - [ 0.0146696457276344, -0.0250320106096611, 0.0076288884553066 ] - [ 0.0081112868934830, 0.0280464128591461, 0.0068996920703706 ] - [ -0.0240668488522055, -0.0169730238798061, -0.0057186752574895 ] - [ 0.0245790619403400, 0.0123418340506008, -0.0119811871866004 ] - [ 0.0145196866914432, 0.0241356206329720, 0.0103271736231934 ] - [ 0.0224465984455150, -0.0168016686112376, 0.0106702460189048 ] - [ 0.0210751073127006, 0.0190378530397931, 0.0096643677182418 ] - [ 0.0108877021861155, 0.0071418555957620, -0.0270268725485532 ] - [ 0.0200561358360552, -0.0098319854789168, -0.0200270686039688 ] - [ 0.0071047446432041, -0.0289304564126708, -0.0035427807312076 ] - [ -0.0000704147742620, 0.0271239067805818, 0.0128175162460547 ] - [ -0.0075895739819590, -0.0289503204603126, -0.0020681663418538 ] - [ 0.0063459902901739, 0.0292670851284109, 0.0017793637411630 ] - [ 0.0265465027362401, 0.0054250864605548, -0.0128783395424372 ] - [ 0.0050626535278894, 0.0054888456778672, 0.0290558447197996 ] - [ 0.0213353104905860, 0.0056604230339483, -0.0203165975829379 ] - [ -0.0129463132189295, -0.0261087738418805, 0.0071221417081457 ] - [ -0.0183035406772839, 0.0006768688565877, -0.0237596769175423 ] - [ 0.0103451246320935, -0.0268052327232778, 0.0086288988287828 ] - [ -0.0104967551476037, 0.0052929680250893, 0.0276007721061683 ] - [ 0.0243087210601543, -0.0175784097654804, 0.0002925586034864 ] - [ -0.0037316055012584, -0.0203135947211035, 0.0217585153420387 ] - [ 0.0042061032642344, -0.0201372957818372, 0.0218357050246928 ] - [ 0.0245049531124537, -0.0117185620722668, 0.0127350923009956 ] - [ -0.0070497837447502, -0.0139509750703219, -0.0256060704470544 ] - [ 0.0081721211517648, -0.0122868304087392, -0.0261199202599809 ] - [ -0.0024397462964553, -0.0283800336314831, 0.0094138902205633 ] - [ 0.0128656370815346, 0.0108026003032968, -0.0248551646378264 ] - [ -0.0017428572105624, -0.0118345153054945, -0.0275119373405002 ] - [ 0.0014690341660803, 0.0288408348913961, 0.0081270032229671 ] - [ 0.0214296901860690, -0.0198591221402574, 0.0068105540411508 ] - [ 0.0009794921696302, -0.0127150844129340, 0.0271545065037389 ] - [ 0.0013649072372433, -0.0093616190721064, -0.0284692310500740 ] - [ -0.0136209137135493, 0.0117395448243474, 0.0240136169063550 ] - [ -0.0090934039512334, -0.0145953815068129, 0.0245822058255617 ] - [ 0.0138782400300837, 0.0009123373321458, -0.0265812357549410 ] - [ -0.0000606668152004, 0.0032509097190925, 0.0298232779140027 ] - [ 0.0037118433106674, -0.0039881026510110, -0.0295011399183498 ] - [ 0.0058749428063326, 0.0244314696818476, 0.0163886648695763 ] - [ -0.0111878807859658, 0.0235776602222962, 0.0147961232071434 ] - [ -0.0032464485079533, 0.0219632737409945, 0.0201761041497944 ] - [ 0.0029843325566976, -0.0201639901395565, -0.0220115256364229 ] - [ 0.0237072246402789, -0.0028177207682597, 0.0181666713937218 ] - [ -0.0068770578214880, -0.0277921633549792, 0.0089611233542487 ] - [ -0.0262636237425431, -0.0144988414363062, -0.0000752656294531 ] - [ -0.0296812934845156, 0.0024138685419614, -0.0036323622820671 ] - [ 0.0191652354786540, -0.0048004193559910, 0.0225754229872747 ] - [ 0.0051524151770046, -0.0167582290148833, 0.0243436722399989 ] - # 2 - [ 0.0255212895961159, 0.0120937081464237, 0.0101195850023759 ] - [ 0.0079786119480798, 0.0275624753118788, 0.0087550960054148 ] - [ -0.0282645934741864, -0.0065125902651845, -0.0076615222884752 ] - [ -0.0296194904750774, 0.0033464924491244, -0.0033892141101958 ] - [ -0.0262810440170449, 0.0019112123621849, 0.0143406412925218 ] - [ 0.0184453092946150, 0.0227937619728693, -0.0063415282188259 ] - [ -0.0076400233812153, 0.0116273454937077, -0.0265788427043850 ] - [ 0.0027356227756496, 0.0157081208160892, 0.0254120307818264 ] - [ 0.0217862152540657, -0.0102238159322793, -0.0179118511797744 ] - [ -0.0142190929816190, 0.0237573258839307, 0.0115501888133827 ] - [ -0.0209403110102737, 0.0103417898630630, 0.0188295182418791 ] - [ -0.0104565845105752, 0.0165604340191067, -0.0227246972580937 ] - [ -0.0097087939001411, -0.0280931224372893, -0.0040639626878275 ] - [ -0.0286472769793247, 0.0066209336095676, -0.0059579157267917 ] - [ -0.0108176948743791, 0.0278953519456953, 0.0021970019186666 ] - [ -0.0070217252926465, 0.0239703924499024, -0.0166167283095159 ] - [ -0.0060351777208005, 0.0094217867778770, 0.0278353473804545 ] - [ -0.0297000159104313, 0.0042317289712177, -0.0000390491265502 ] - [ -0.0069438970436835, 0.0102940650398461, -0.0273096048818386 ] - [ -0.0016609429532800, -0.0201201456681033, 0.0221905612096733 ] - [ 0.0261735166292800, -0.0123071154299338, -0.0079675552744294 ] - [ -0.0044699506586828, 0.0255140737323175, 0.0151344501945333 ] - [ 0.0107028117282227, -0.0279752863572016, 0.0016832035951697 ] - [ -0.0069460320629923, -0.0091295180488197, 0.0277201107280645 ] - [ -0.0125089366536787, 0.0252573807777224, 0.0102757588548677 ] - [ 0.0212532662421018, -0.0116532263348368, 0.0176776975319582 ] - [ -0.0026251925315880, -0.0275846206692694, -0.0114976983220386 ] - [ 0.0276256017158293, -0.0006599881707511, 0.0116786362839518 ] - [ 0.0214455536179617, 0.0016934047386487, 0.0209098209081343 ] - [ -0.0189998784300107, -0.0231297334614241, 0.0020050061466967 ] - [ -0.0078325567145220, -0.0173203791869366, 0.0232089534476359 ] - [ 0.0210744683785597, 0.0119558785181833, -0.0176896509694096 ] - [ -0.0235771298887177, -0.0185425427867230, -0.0005413438953950 ] - [ 0.0093277199737795, -0.0237539633902267, 0.0157715840468396 ] - [ -0.0047899982798046, 0.0272540423968820, -0.0115876265692516 ] - [ 0.0239759771502642, 0.0137016021691079, -0.0117225687325563 ] - [ -0.0294533093895150, 0.0047646295699984, 0.0031306342913546 ] - [ -0.0013572845259728, 0.0289816838128183, 0.0076301888632837 ] - [ 0.0217014797079726, -0.0085663645483673, 0.0188590343578066 ] - [ 0.0132315676345161, 0.0006969306141298, -0.0269154213352181 ] - [ 0.0002234687480573, 0.0211092277361537, -0.0213155006064095 ] - [ 0.0100851315598856, 0.0013000256756673, 0.0282241041427785 ] - [ -0.0177114365711245, -0.0193561392470830, 0.0145480200726617 ] - [ 0.0099819467382030, 0.0280930045013198, 0.0033382386679962 ] - [ 0.0003552447399203, 0.0046294866468036, -0.0296385164028469 ] - [ -0.0219040819174177, -0.0196137429535721, 0.0059592182965766 ] - [ -0.0068185767603557, 0.0291105171244197, -0.0024667394900977 ] - [ 0.0171988130192512, -0.0237373608499580, -0.0063826742520448 ] - [ -0.0107835382282373, 0.0078660503853226, 0.0268670905498848 ] - [ 0.0217512892387526, 0.0122309317989207, -0.0166518985038425 ] - [ -0.0018996978471384, -0.0202353396250049, 0.0220663132024878 ] - [ 0.0090501388869630, 0.0188549144979370, -0.0215078400915147 ] - [ 0.0213750806320920, -0.0163290342549159, 0.0132841472542783 ] - [ 0.0236554121435921, -0.0156850049452059, 0.0097160741138415 ] - [ 0.0249412757596195, 0.0163170054995402, 0.0034187856046546 ] - [ -0.0253305259291778, 0.0139713183721256, -0.0079477493100849 ] - [ -0.0191658734193510, -0.0194407582233849, 0.0124388992991062 ] - [ 0.0023886399036117, -0.0192802836733477, 0.0228596819944224 ] - [ 0.0131603792703481, -0.0121198007571095, -0.0240814212011783 ] - [ -0.0076674901958374, 0.0283458457971756, 0.0061418743181116 ] - [ -0.0098713733588758, -0.0060295090113987, 0.0276803361448364 ] - [ -0.0092262665677134, -0.0102547842942051, 0.0266404843105530 ] - [ -0.0047612819106947, -0.0279141043109441, 0.0099062089158581 ] - [ 0.0108427287302817, 0.0054131550413138, -0.0274432685039560 ] - [ -0.0062770092104554, 0.0122564627362099, 0.0266529224770522 ] - [ -0.0146622418896847, 0.0094427967870235, 0.0244100850389210 ] - [ -0.0091086168407007, -0.0284870973729710, 0.0023491237754053 ] - [ -0.0161636187250429, 0.0096414358672263, -0.0233619379360875 ] - [ -0.0041879891147703, -0.0267255341383147, -0.0129694476442269 ] - [ 0.0023589123648576, -0.0094293414707029, 0.0283817379997033 ] - [ 0.0198885193648703, -0.0224115696642577, 0.0014725293400485 ] - [ 0.0199782787508524, 0.0072587176569085, -0.0211702478996001 ] - [ 0.0157389919803871, -0.0035002240627795, 0.0252988648550019 ] - [ 0.0092849466136235, -0.0279963483851601, -0.0054767000537647 ] - [ 0.0186395733638634, -0.0147397204085378, -0.0183113884533993 ] - [ 0.0026828980448058, 0.0260666235586738, -0.0146059301084036 ] - [ -0.0057870205157017, 0.0294127024217001, -0.0011846222196821 ] - [ 0.0017506022092621, 0.0289502027599882, -0.0076694949025669 ] - [ 0.0275206907053733, -0.0085081793691784, -0.0083798846603677 ] - [ 0.0256341679261667, 0.0145973837204173, 0.0054594709681415 ] - 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