# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/98ade2e7-3928-48e5-8cb0-8d28de7c4811/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 Nd(ClO4)3 / P6_3/m (176) / materials id 31067](https://mdr.nims.go.jp/datasets/8191df84-d75e-44a4-99d1-20386a2dfe70) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"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, 2 ]primitive_cell: lattice: - [ 9.338246532308549, 0.000000000000000, 0.000000000000000 ] # a - 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[ -0.422495559831199, -1.132914633562992, -0.765012475574240 ] - [ -0.643988531890364, -0.862406600582338, -2.175745741875000 ] - # 18 (O) - [ -1.095762612478675, -0.418079321914532, 0.650652599631420 ] - [ -0.422495559831199, -1.132914633562992, 0.765012475574240 ] - [ 0.643988531890364, 0.862406600582338, -2.175745741875000 ] - # 19 (O) - [ -1.487606228979365, 0.196264542364287, -0.987846537875028 ] - [ 0.191848304447625, -0.741071017062302, 0.180975442532079 ] - [ -1.068860290440863, 0.126507128071727, -2.175745741875000 ] - # 20 (O) - [ -0.759647027604461, 0.228439136425245, -0.337193938243608 ] - [ 0.224022898508574, -1.469030218437206, 0.945987918106320 ] - [ -0.424871758550498, 0.988913728654065, -2.175745741875000 ] - # 21 (O) - [ -0.759647027604461, 0.228439136425245, 0.337193938243608 ] - [ 0.224022898508574, -1.469030218437206, -0.945987918106320 ] - [ 0.424871758550498, -0.988913728654065, -2.175745741875000 ] - # 22 (O) - [ -1.487606228979365, 0.196264542364287, 0.987846537875028 ] - [ 0.191848304447625, -0.741071017062302, -0.180975442532079 ] - [ 1.068860290440863, -0.126507128071727, -2.175745741875000 ] - # 23 (O) - [ -1.095762612478675, -0.418079321914532, -0.650652599631420 ] - [ -0.422495559831199, -1.132914633562992, -0.765012475574240 ] - [ -0.643988531890364, -0.862406600582338, -2.175745741875000 ] - # 24 (O) - [ -1.095762612478675, -0.418079321914532, 0.650652599631420 ] - [ -0.422495559831199, -1.132914633562992, 0.765012475574240 ] - [ 0.643988531890364, 0.862406600582338, -2.175745741875000 ] - # 25 (Cl) - [ 2.773618918377111, -0.275169008691720, -0.000000000000000 ] - [ 0.631542410058288, 4.135693762247889, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.967434878125000 ] - # 26 (Cl) - [ 3.640860841871933, -1.132244768040547, -0.000000000000000 ] - [ -0.225533349290549, 3.268451838753069, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.967434878125000 ] - # 27 (Cl) - [ 3.949489260688449, 0.047346648607267, -0.000000000000000 ] - [ 0.954058067357261, 2.959823419936551, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.967434878125000 ] - # 28 (Cl) - [ 3.949489260688449, 0.047346648607267, -0.000000000000000 ] - [ 0.954058067357261, 2.959823419936551, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.967434878125000 ] - # 29 (Cl) - [ 3.640860841871933, -1.132244768040547, -0.000000000000000 ] - [ -0.225533349290549, 3.268451838753069, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.967434878125000 ] - # 30 (Cl) - [ 2.773618918377111, -0.275169008691720, -0.000000000000000 ] - [ 0.631542410058288, 4.135693762247889, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.967434878125000 ] - # 31 (Nd) - [ 4.251599270312505, 0.590186140625000, -0.000000000000000 ] - [ -0.590186140625000, 4.251599270312495, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.400373198124998 ] - # 32 (Nd) - [ 4.251599270312505, 0.590186140625000, -0.000000000000000 ] - [ -0.590186140625000, 4.251599270312495, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.400373198124998 ] dielectric_constant: - [ 2.638412170000000, 0.000000030000000, 0.000000000000000 ] - [ -0.000000030000000, 2.638412169999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.820122050000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0175101544396891, 0.0200751646347333, -0.0137979076814780 ] - [ 0.0175008087654048, -0.0008421246746937, -0.0243518483608330 ] - [ 0.0035487903158794, -0.0294408004269582, -0.0045437162668828 ] - [ 0.0210585228834437, -0.0213282753087993, 0.0012819072975610 ] - [ -0.0181338462320395, 0.0235115164312026, 0.0042862822979872 ] - [ -0.0023892346237137, 0.0138624807187036, 0.0264976071794496 ] - [ 0.0160076924578836, 0.0221249988626363, -0.0124192675912132 ] - [ -0.0127039946926212, 0.0126168260658990, 0.0240712321843462 ] - [ -0.0009789646018465, -0.0187004710182073, 0.0234378755864417 ] - [ 0.0048274244522805, -0.0287026405560749, 0.0072701030437187 ] - [ 0.0270068543851513, -0.0127768944619707, -0.0027167598581575 ] - [ -0.0212124084887689, 0.0199631785110507, 0.0071767144182786 ] - [ 0.0113617133472935, 0.0192972821492593, 0.0199631252930450 ] - [ -0.0080281109863489, 0.0230110975687358, -0.0174939653215897 ] - [ -0.0026718140339158, 0.0137781122396312, -0.0265146192294043 ] - [ -0.0059527590138809, 0.0289668963346484, 0.0050481260741378 ] - [ -0.0262914331347832, -0.0128578103245763, 0.0065906947567342 ] - [ 0.0117226793584490, 0.0052922913990128, 0.0271029599934570 ] - [ -0.0107986109749269, 0.0177331230750035, 0.0216547072716064 ] - [ 0.0229357520303874, -0.0145384453118529, 0.0127508778801635 ] - [ -0.0209800038031431, -0.0181867151685181, -0.0113614625730712 ] - [ 0.0030756856956436, -0.0277081366536625, -0.0110814854908347 ] - [ -0.0222868394962073, 0.0156930584071172, -0.0125309498084184 ] - [ 0.0247987978526168, 0.0040042533907562, 0.0164007798548625 ] - [ -0.0143756721185214, 0.0215872185787489, 0.0150775344527574 ] - [ 0.0243588648015961, 0.0151523299711914, 0.0087779611540322 ] - [ 0.0297475606195454, 0.0037234359038688, 0.0011039303674825 ] - [ 0.0137948602837859, -0.0027536226821362, -0.0264975355811678 ] - [ -0.0066182514219796, -0.0292265800693263, 0.0014162505310577 ] - [ 0.0273903279006681, 0.0056889554969640, 0.0108353921409170 ] - [ 0.0287949942827856, 0.0083379727637225, -0.0011517440886607 ] - [ -0.0011680434415067, 0.0247034314865601, -0.0169816414785964 ] - [ 0.0023370253378326, 0.0281536377025850, 0.0100950976558878 ] - [ 0.0168424557478684, -0.0200329749454919, -0.0146632738232084 ] - [ -0.0272870050544108, 0.0050831127292558, -0.0113833791179173 ] - [ 0.0277223503014446, 0.0090453957502695, -0.0070464252983340 ] - [ -0.0279044134517425, 0.0047995536515562, 0.0099150388128361 ] - [ -0.0171497290874294, -0.0184533953820118, 0.0162898431884080 ] - [ 0.0293862447452561, 0.0010940461636544, -0.0059373127560959 ] - [ 0.0075985620694161, -0.0284596589276066, 0.0056841594102852 ] - [ 0.0165545843099931, 0.0053721563829069, 0.0244353365870193 ] - [ 0.0120284829357955, -0.0179314459062232, 0.0208273581131998 ] - 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[ -0.0118839173598512, 0.0109749934652406, -0.0252650356544801 ] - [ -0.0048880522964690, -0.0256082126665778, -0.0148433954596078 ] - [ -0.0105896126583956, -0.0015524147118031, -0.0280258828997005 ] - [ 0.0042950611916392, 0.0248811614790382, 0.0162012423231708 ] - [ -0.0186225367568799, -0.0146852109515779, 0.0183724169353494 ] - [ 0.0255666781761175, -0.0144443693458209, -0.0061404528530353 ] - # 2 - [ 0.0195349658869875, -0.0068844098372008, 0.0217023042322166 ] - [ -0.0126277425985065, -0.0180895492433720, 0.0203299858592544 ] - [ 0.0187920109992812, -0.0231778033994960, 0.0031064050246558 ] - [ 0.0187915290946846, 0.0130312788717961, -0.0194181411378407 ] - [ -0.0252498440670847, -0.0144726442732838, 0.0072792817177859 ] - [ -0.0126447100282542, -0.0267198033389905, 0.0051150188491382 ] - [ 0.0093567130617651, 0.0031635551334504, 0.0283274396936506 ] - [ -0.0068366889330940, -0.0224759813151247, 0.0186571688193647 ] - [ -0.0249752656697129, -0.0124526041024906, -0.0110076680452261 ] - [ -0.0162340557213825, 0.0101482768720908, 0.0230969242836018 ] - [ -0.0135239411590937, 0.0264139064377228, 0.0044055149783652 ] - [ -0.0260604316028318, -0.0074956660180798, 0.0128323378859633 ] - [ 0.0045384997212981, -0.0094998371059273, -0.0280919047990809 ] - [ 0.0167343099545969, 0.0087681125373857, -0.0233041428264422 ] - [ 0.0264772778392450, 0.0115485578723792, 0.0080984300510490 ] - [ -0.0276477666772826, -0.0022329232748709, -0.0114286942126859 ] - [ -0.0095699091044560, 0.0110009941012628, -0.0262182182559462 ] - [ -0.0226492128955140, 0.0194824322847192, -0.0027291001236693 ] - [ 0.0227026758919049, -0.0180801652514836, -0.0075957969842646 ] - [ -0.0292567045591371, -0.0009639967428024, 0.0065662735717630 ] - [ -0.0147806134878950, -0.0196178213156249, -0.0172242431401112 ] - [ -0.0276624375665632, -0.0105841162583852, 0.0047713762066073 ] - [ 0.0139806542854031, -0.0151604076363897, 0.0217876879464191 ] - [ 0.0221979945174677, -0.0195092570091236, -0.0051611946634901 ] - [ 0.0081601908676783, 0.0288202653185782, 0.0016743930153398 ] - [ 0.0020583444112240, 0.0294846103791702, 0.0051401331766127 ] - [ 0.0028870047113195, 0.0214202105867394, -0.0208048019028434 ] - [ 0.0213988867579420, 0.0012481318157821, -0.0209888020737536 ] - [ -0.0077102921404298, 0.0288744263773081, 0.0026113016851065 ] - [ 0.0001254155750153, 0.0256677204525944, -0.0155290823199894 ] - [ -0.0088937501296989, 0.0252021384608957, -0.0136291388439741 ] - [ 0.0109763617242371, -0.0102482391404666, 0.0259710045592871 ] - [ 0.0072691512366122, -0.0291025269602682, -0.0004498497817296 ] - [ 0.0232992180679700, -0.0172376670249453, -0.0077465652361737 ] - [ 0.0295137221697739, 0.0051501166362950, 0.0015545103145205 ] - [ 0.0224979575906874, 0.0194437439142022, -0.0039727480220318 ] - [ -0.0152666857403125, 0.0121458081458588, -0.0227905166898543 ] - [ 0.0098197736067070, 0.0263544457593227, 0.0104410361091195 ] - [ -0.0193124229060547, -0.0201612303974210, -0.0109797591212103 ] - [ 0.0256603936273483, -0.0154187486910101, -0.0019509965896985 ] - 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[ -0.0146492031978440, 0.0135194872502704, -0.0224192843364380 ] - [ -0.0161917337876505, -0.0063680048052692, 0.0244392363168313 ] - [ -0.0038361258087572, -0.0075057530301267, 0.0287914537706961 ] - [ -0.0253884204834494, 0.0122623151652770, 0.0102500601043595 ] - [ -0.0106140618107327, -0.0146351962612447, 0.0239406082268767 ] - [ -0.0115101028369114, 0.0254918936169874, 0.0108480824344178 ] - [ -0.0127079079980916, 0.0143015833304334, -0.0231078728695376 ] - [ 0.0191065257165826, -0.0058923714168423, -0.0223656127599391 ] - # 3 - [ -0.0155689816051465, 0.0243236352872446, 0.0081220427351571 ] - [ -0.0021535395119452, -0.0098091147499237, -0.0282691268947826 ] - [ 0.0001421765304325, 0.0273362262039292, -0.0123576099129973 ] - [ 0.0271148845246434, -0.0125176093037579, -0.0028447310125437 ] - [ 0.0178843586605054, -0.0148934740925146, -0.0189297159185763 ] - [ 0.0233740796104495, -0.0184980591647894, -0.0033873602554671 ] - [ 0.0016897662894190, -0.0235834288858739, -0.0184652801731269 ] - 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