# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/55e1cb97-326e-456e-8e9c-5cfa25799ad2/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 CsSrN9 / C2/c (15) / materials id 29228](https://mdr.nims.go.jp/datasets/8a508b4b-d13a-48aa-9144-a68f39c2c198) ## 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: - [ 4.530230735058359, -5.104292830000000, 0.000000000000000 ] # a - 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symbol: Cs # 83 coordinates: [ 0.500000000000000, 0.707386259999997, 0.125000000000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 84 coordinates: [ 0.500000000000000, 0.707386259999997, 0.625000000000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.792613740000003, 0.375000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 86 coordinates: [ 0.000000000000000, 0.792613740000003, 0.875000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 87 coordinates: [ 0.000000000000000, 0.207386259999997, 0.125000000000000 ] mass: 132.905452 reduced_to: 83 - symbol: Cs # 88 coordinates: [ 0.000000000000000, 0.207386259999997, 0.625000000000000 ] mass: 132.905452 reduced_to: 83nac: born_effective_charge: - # 1 (N) - [ -0.891452340000000, 0.676512030000000, 0.293966260909091 ] - [ 0.698619290000000, -2.071527190909091, -0.523526600000000 ] - [ 0.264527890000000, -0.520570980000000, -0.675571928181818 ] - # 2 (N) - [ -0.891452340000000, -0.676512030000000, 0.293966260909091 ] - [ -0.698619290000000, -2.071527190909091, 0.523526600000000 ] - [ 0.264527890000000, 0.520570980000000, -0.675571928181818 ] - # 3 (N) - [ -0.891452340000000, 0.676512030000000, 0.293966260909091 ] - [ 0.698619290000000, -2.071527190909091, -0.523526600000000 ] - [ 0.264527890000000, -0.520570980000000, -0.675571928181818 ] - # 4 (N) - [ -0.891452340000000, -0.676512030000000, 0.293966260909091 ] - [ -0.698619290000000, -2.071527190909091, 0.523526600000000 ] - [ 0.264527890000000, 0.520570980000000, -0.675571928181818 ] - # 5 (N) - [ 0.198739040000000, -0.794938620000000, 0.351234750909091 ] - [ -1.006400770000000, 2.978875439090909, -1.178515740000000 ] - [ 0.439836780000000, -1.116270940000000, 0.340425051818182 ] - # 6 (N) - [ 0.198739040000000, 0.794938620000000, 0.351234750909091 ] - [ 1.006400770000000, 2.978875439090909, 1.178515740000000 ] - [ 0.439836780000000, 1.116270940000000, 0.340425051818182 ] - # 7 (N) - [ -0.697693130000000, -0.426980470000000, -0.079646109090909 ] - [ -0.458947060000000, -2.340004410909091, -0.666298240000000 ] - [ -0.068115300000000, -0.624843800000000, -0.838981478181818 ] - # 8 (N) - [ -0.697693130000000, 0.426980470000000, -0.079646109090909 ] - [ 0.458947060000000, -2.340004410909091, 0.666298240000000 ] - [ -0.068115300000000, 0.624843800000000, -0.838981478181818 ] - # 9 (N) - [ -0.697693130000000, -0.426980470000000, -0.079646109090909 ] - [ -0.458947060000000, -2.340004410909091, -0.666298240000000 ] - [ -0.068115300000000, -0.624843800000000, -0.838981478181818 ] - # 10 (N) - [ -0.697693130000000, 0.426980470000000, -0.079646109090909 ] - [ 0.458947060000000, -2.340004410909091, 0.666298240000000 ] - [ -0.068115300000000, 0.624843800000000, -0.838981478181818 ] - # 11 (N) - [ 0.433549310000000, 1.129756050000000, -0.365067529090909 ] - [ 1.096138320000000, 2.515540929090909, -0.934520090000000 ] - [ -0.305762980000000, -0.874469060000000, 0.234874301818182 ] - # 12 (N) - [ 0.433549310000000, -1.129756050000000, -0.365067529090909 ] - [ -1.096138320000000, 2.515540929090909, 0.934520090000000 ] - [ -0.305762980000000, 0.874469060000000, 0.234874301818182 ] - # 13 (N) - [ 0.433549310000000, 1.129756050000000, -0.365067529090909 ] - [ 1.096138320000000, 2.515540929090909, -0.934520090000000 ] - [ -0.305762980000000, -0.874469060000000, 0.234874301818182 ] - # 14 (N) - [ 0.433549310000000, -1.129756050000000, -0.365067529090909 ] - [ -1.096138320000000, 2.515540929090909, 0.934520090000000 ] - [ -0.305762980000000, 0.874469060000000, 0.234874301818182 ] - # 15 (N) - [ -0.879645770000000, -0.688932640000000, 0.058726310909091 ] - [ -0.600028480000000, -2.074904450909091, 0.516559310000000 ] - [ 0.072034550000000, 0.462966880000000, -0.912168028181818 ] - # 16 (N) - [ -0.879645770000000, 0.688932640000000, 0.058726310909091 ] - [ 0.600028480000000, -2.074904450909091, -0.516559310000000 ] - [ 0.072034550000000, -0.462966880000000, -0.912168028181818 ] - # 17 (N) - [ -0.879645770000000, -0.688932640000000, 0.058726310909091 ] - [ -0.600028480000000, -2.074904450909091, 0.516559310000000 ] - [ 0.072034550000000, 0.462966880000000, -0.912168028181818 ] - # 18 (N) - [ -0.879645770000000, 0.688932640000000, 0.058726310909091 ] - [ 0.600028480000000, -2.074904450909091, -0.516559310000000 ] - [ 0.072034550000000, -0.462966880000000, -0.912168028181818 ] - # 19 (Sr) - [ 2.542469380000000, 0.000000000000000, -0.071704489090909 ] - [ 0.000000000000000, 3.527804149090910, 0.000000000000000 ] - [ -0.374463860000000, 0.000000000000000, 2.698305881818182 ] - # 20 (Sr) - [ 2.542469380000000, 0.000000000000000, -0.071704489090909 ] - [ 0.000000000000000, 3.527804149090910, 0.000000000000000 ] - [ -0.374463860000000, 0.000000000000000, 2.698305881818182 ] - # 21 (Cs) - [ 1.329275440000000, 0.000000000000000, -0.095488129090909 ] - [ 0.000000000000000, 1.435110659090909, 0.000000000000000 ] - [ 0.009258760000000, 0.000000000000000, 1.344963331818182 ] - # 22 (Cs) - [ 1.329275440000000, 0.000000000000000, -0.095488129090909 ] - [ 0.000000000000000, 1.435110659090909, 0.000000000000000 ] - [ 0.009258760000000, 0.000000000000000, 1.344963331818182 ] dielectric_constant: - [ 2.596919360000000, 0.000000000000000, -0.087526180000000 ] - [ 0.000000000000000, 3.777522100000001, 0.000000000000000 ] - [ -0.087527120000000, 0.000000000000000, 2.609051230000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0086674757146713, 0.0161012954486972, -0.0237828330862693 ] - [ -0.0163770342933495, 0.0111247018012117, -0.0225396042021277 ] - [ 0.0289844127903818, -0.0043940583169082, -0.0063715042732751 ] - [ 0.0289268795826359, -0.0079043054795608, 0.0008703978960599 ] - [ 0.0282601264524902, -0.0099902279307300, -0.0012492392810541 ] - [ 0.0249104060418717, -0.0039420480458117, -0.0162459819042616 ] - [ 0.0092802389899383, -0.0225182422623784, 0.0175158765039739 ] - [ 0.0026987864743125, -0.0291703238025685, -0.0064659694415746 ] - [ 0.0067024004534313, -0.0288440480959644, -0.0048061125246437 ] - [ 0.0197996441076837, -0.0040865174830027, 0.0221647122261982 ] - [ 0.0190099485535419, 0.0016639227713004, -0.0231485035586069 ] - [ -0.0178446208304355, 0.0236429762711707, 0.0047517555133707 ] - [ 0.0244638335657661, -0.0064852509613327, 0.0161078355850508 ] - [ -0.0018550949244152, 0.0299359535848932, 0.0006303219689415 ] - [ -0.0113536462946544, 0.0171839639461907, -0.0218129800557351 ] - [ 0.0293513439964161, 0.0038322640806116, -0.0048797907353186 ] - [ -0.0122492189953369, -0.0166440662995144, 0.0217469926891432 ] - [ -0.0182466270228129, -0.0197772313217327, 0.0132635486781264 ] - [ -0.0119582008969458, 0.0029145985021984, -0.0273588476891712 ] - [ 0.0184199280703775, -0.0024015133126818, -0.0235571429441503 ] - [ -0.0077115491130042, -0.0092853514465295, -0.0274647821544639 ] - [ 0.0089328425940776, 0.0167021803539710, -0.0232645974521989 ] - [ -0.0084692601836698, -0.0278025756492678, 0.0074356182801463 ] - [ 0.0069153330930187, -0.0117461165505655, 0.0267246499358388 ] - [ -0.0170628735254619, 0.0171017915097422, 0.0177872728154543 ] - [ -0.0207075887834355, 0.0186386360971592, 0.0111264105269313 ] - [ 0.0247729845169131, -0.0070853264025823, -0.0153654608747559 ] - [ 0.0214488555466979, 0.0176471121599351, -0.0113369320431747 ] - [ -0.0189210886819466, -0.0229800911771231, 0.0037293179779982 ] - [ 0.0021418179286014, -0.0266194956280370, -0.0136680308921819 ] - [ -0.0150832737080178, -0.0046604229031878, 0.0255102981678470 ] - [ 0.0163016009524287, 0.0217752984735409, 0.0126528329940763 ] - [ 0.0186549035853276, 0.0219200414039266, -0.0084561431558527 ] - [ 0.0112331706795407, 0.0147080484316181, -0.0236112089444290 ] - [ -0.0236524726277802, -0.0141037714689556, -0.0119014355833059 ] - [ 0.0102811855814341, -0.0281242991056930, 0.0018223673761414 ] - [ 0.0179759442107997, 0.0230869235555140, 0.0066226422575939 ] - [ -0.0190536662995312, 0.0214066959895883, 0.0088719314332029 ] - [ 0.0233758209163360, -0.0056907992066990, -0.0179216573138877 ] - [ -0.0223758881086087, 0.0104617312406674, 0.0170256221853730 ] - [ 0.0239317824253646, -0.0172578280664940, -0.0054256023050293 ] - [ 0.0166830061799185, 0.0232989813085050, -0.0088788949079676 ] - 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[ -0.0199850970886041, -0.0159697314647584, 0.0156704681264656 ] - [ -0.0217594180929681, -0.0058204179259720, -0.0198154096455873 ] - [ -0.0084678640818316, -0.0125609176342409, -0.0258943744098490 ] - [ -0.0176003948450768, -0.0232783236254828, -0.0069531108494459 ] - [ 0.0262329574629331, -0.0123973394002429, -0.0076248225253527 ] - [ 0.0147860893554635, -0.0096902461822372, 0.0242377946707180 ] - [ -0.0231116663299414, 0.0019830375468058, 0.0190241541609978 ] - [ -0.0042396476196720, -0.0291677867428774, -0.0055915654858934 ] - [ 0.0158393632506430, -0.0230806604049487, -0.0107887759771723 ] - [ 0.0048513218961914, -0.0108506585904203, -0.0275450155929103 ] - [ 0.0100704471979113, 0.0232825894322044, -0.0160158397396292 ] - [ -0.0199247574992155, 0.0079559939738286, 0.0209691725751366 ] - [ 0.0007704920278280, 0.0283967001028484, -0.0096454012515781 ] - [ 0.0138587295124570, -0.0253655751940461, 0.0080326341492533 ] - [ -0.0057340660582327, 0.0220706809979024, 0.0194937304467014 ] - [ 0.0214522567149360, -0.0087616421599727, -0.0190534592265308 ] - [ -0.0113632297629035, -0.0125765623574346, -0.0247529208099776 ] - [ -0.0172886653355540, 0.0232046590197208, 0.0079149131829544 ] - [ 0.0233681793131817, 0.0187963886152340, 0.0007899181046737 ] - [ -0.0089798852074337, -0.0266276387379830, -0.0105038334383586 ] - [ -0.0025350174329700, -0.0239162996704837, 0.0179327715840625 ] - [ 0.0224214578636358, 0.0060792661885575, 0.0189821165805572 ] - [ 0.0088416508399239, -0.0040408335289500, 0.0283812768355511 ] - [ -0.0237234636691194, -0.0096595157900035, 0.0156170107972892 ] - [ -0.0226102238326864, 0.0158585855804288, -0.0117167846111479 ] - [ 0.0095594021894421, -0.0187126982671824, -0.0214115098333088 ] - [ 0.0026860219990806, 0.0250038851804867, 0.0163582093060791 ] - [ -0.0075325803793714, -0.0231330661185503, -0.0175533895525362 ] - [ 0.0178024283392624, -0.0220187144748097, 0.0099121015986639 ] - [ 0.0132827048201766, 0.0255174549130181, -0.0085105374343895 ] - # 2 - [ -0.0135773498074533, 0.0230289720205581, 0.0136133030482098 ] - [ -0.0139440201211041, -0.0012870027587242, 0.0265312631957335 ] - [ -0.0174840698864660, 0.0242272699975276, 0.0027104775726932 ] - [ -0.0171430747922465, 0.0228378823256145, 0.0091948962772196 ] - [ 0.0031360352251548, -0.0203479051160138, -0.0218203583943135 ] - [ 0.0282451147035885, -0.0009723815751038, -0.0100631987684597 ] - [ -0.0288774587211297, 0.0074243060671178, -0.0033124095808348 ] - [ 0.0065041141804421, 0.0241602170564058, 0.0165523536246399 ] - [ -0.0060858125889799, -0.0227140071332506, 0.0186289228105775 ] - [ -0.0074185682884099, -0.0151284157813501, -0.0248212787844784 ] - [ 0.0153921095885597, -0.0247399060660356, -0.0071428292893997 ] - [ -0.0282444354536486, 0.0101117487980803, -0.0000663486940391 ] - [ 0.0053265257387951, -0.0147344182664502, -0.0255836870271518 ] - [ 0.0265301382666834, 0.0087846884081752, 0.0109078418177902 ] - [ -0.0267950779656093, -0.0134337580925886, -0.0012481747981467 ] - 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[ 0.0258242048147924, 0.0101527700202146, -0.0114031445926238 ] - [ 0.0162369341041142, -0.0210076064193841, -0.0139657596795485 ] - [ 0.0119564591381200, 0.0156011056590114, -0.0226638166930204 ] - [ -0.0245988426960300, -0.0081614050548305, -0.0151092159143670 ] - [ -0.0200071703989585, 0.0135950357318463, 0.0177450876604446 ] - [ 0.0018543236355447, 0.0271758830410002, 0.0125711123134167 ] - [ -0.0010337333599885, 0.0282459081008666, 0.0100548531017537 ] - [ -0.0245341788990155, -0.0162264886938654, -0.0058970442103620 ] - [ -0.0242864526540922, -0.0136719790286529, -0.0111015857840497 ] - [ 0.0039597104601825, -0.0240896441382481, -0.0174358750386693 ] - [ -0.0224367122853192, -0.0078277424546906, -0.0183117555108417 ] - [ -0.0297863456446097, 0.0034955532870985, -0.0007447955134772 ] - [ 0.0230634489136129, -0.0005694615647674, -0.0191768881139621 ] - [ -0.0253031819223874, -0.0008531686381989, -0.0160941320945667 ] - [ 0.0065572530487989, -0.0091449621919511, 0.0278095684785256 ] - 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