# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/583dae8a-b155-4639-b42f-a1c771edc3a8/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(HO)2 / P2_1/c (14) / materials id 626973](https://mdr.nims.go.jp/datasets/bba907c4-2b1a-4c7c-b766-d679e25d26dd) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.703322190520930, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 40 coordinates: [ 0.676761609999998, 0.299869589999995, 0.156094359999998 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.149179760658690, 0.000000000000000, 0.095453527061424 ] # a* - [ 0.000000000000000, 0.128840270434491, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108220834186354 ] # c*unit_cell: lattice: - [ 6.703322190520930, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.761548439999999, 0.000000000000000 ] # b - [ -5.912500591268004, 0.000000000000000, 9.240364921582698 ] # c points: - symbol: Ba # 1 coordinates: [ 0.641281749999996, 0.147747760000001, 0.894731229999996 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.641281749999996, 0.352252239999999, 0.394731229999996 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.358718250000004, 0.852252239999999, 0.105268770000004 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.358718250000004, 0.647747760000001, 0.605268770000004 ] mass: 137.327000 reduced_to: 4 - 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symbol: O # 80 coordinates: [ 0.838380804999999, 0.299869589999995, 0.156094359999998 ] mass: 15.999400 reduced_to: 79nac: born_effective_charge: - # 1 (Ba) - [ 2.634292739000000, 0.076752320000000, -0.026311030000000 ] - [ 0.065216100000000, 2.547055391000000, -0.010738510000000 ] - [ -0.055456189000000, -0.074448460000000, 2.647049671000000 ] - # 2 (Ba) - [ 2.634292739000000, -0.076752320000000, -0.026311030000000 ] - [ -0.065216100000000, 2.547055391000000, 0.010738510000000 ] - [ -0.055456189000000, 0.074448460000000, 2.647049671000000 ] - # 3 (Ba) - [ 2.634292739000000, 0.076752320000000, -0.026311030000000 ] - [ 0.065216100000000, 2.547055391000000, -0.010738510000000 ] - [ -0.055456189000000, -0.074448460000000, 2.647049671000000 ] - # 4 (Ba) - [ 2.634292739000000, -0.076752320000000, -0.026311030000000 ] - [ -0.065216100000000, 2.547055391000000, 0.010738510000000 ] - [ -0.055456189000000, 0.074448460000000, 2.647049671000000 ] - # 5 (Ba) - [ 2.620970529000000, -0.028858390000000, -0.052146950000000 ] - [ 0.008552390000000, 2.631185691000000, 0.007803300000000 ] - [ -0.037758759000000, -0.022625470000000, 2.668609431000000 ] - # 6 (Ba) - [ 2.620970529000000, 0.028858390000000, -0.052146950000000 ] - [ -0.008552390000000, 2.631185691000000, -0.007803300000000 ] - [ -0.037758759000000, 0.022625470000000, 2.668609431000000 ] - # 7 (Ba) - [ 2.620970529000000, -0.028858390000000, -0.052146950000000 ] - [ 0.008552390000000, 2.631185691000000, 0.007803300000000 ] - [ -0.037758759000000, -0.022625470000000, 2.668609431000000 ] - # 8 (Ba) - [ 2.620970529000000, 0.028858390000000, -0.052146950000000 ] - [ -0.008552390000000, 2.631185691000000, -0.007803300000000 ] - [ -0.037758759000000, 0.022625470000000, 2.668609431000000 ] - # 9 (H) - [ 0.720842339000000, 0.333497950000000, 0.133284480000000 ] - [ 0.343286580000000, 0.505051721000000, 0.053800880000000 ] - [ 0.113307381000000, 0.040778690000000, 0.332033041000000 ] - # 10 (H) - [ 0.720842339000000, -0.333497950000000, 0.133284480000000 ] - [ -0.343286580000000, 0.505051721000000, -0.053800880000000 ] - [ 0.113307381000000, -0.040778690000000, 0.332033041000000 ] - # 11 (H) - [ 0.720842339000000, 0.333497950000000, 0.133284480000000 ] - [ 0.343286580000000, 0.505051721000000, 0.053800880000000 ] - [ 0.113307381000000, 0.040778690000000, 0.332033041000000 ] - # 12 (H) - [ 0.720842339000000, -0.333497950000000, 0.133284480000000 ] - [ -0.343286580000000, 0.505051721000000, -0.053800880000000 ] - [ 0.113307381000000, -0.040778690000000, 0.332033041000000 ] - # 13 (H) - [ 0.902076709000000, -0.058254780000000, -0.577327400000000 ] - [ -0.084056940000000, 0.312036100999999, 0.054612740000000 ] - [ -0.533897869000000, 0.038116730000000, 0.660465311000000 ] - # 14 (H) - [ 0.902076709000000, 0.058254780000000, -0.577327400000000 ] - [ 0.084056940000000, 0.312036100999999, -0.054612740000000 ] - [ -0.533897869000000, -0.038116730000000, 0.660465311000000 ] - # 15 (H) - [ 0.902076709000000, -0.058254780000000, -0.577327400000000 ] - [ -0.084056940000000, 0.312036100999999, 0.054612740000000 ] - [ -0.533897869000000, 0.038116730000000, 0.660465311000000 ] - # 16 (H) - [ 0.902076709000000, 0.058254780000000, -0.577327400000000 ] - [ 0.084056940000000, 0.312036100999999, -0.054612740000000 ] - [ -0.533897869000000, -0.038116730000000, 0.660465311000000 ] - # 17 (H) - [ 0.384469979000000, 0.255055590000000, -0.014042840000000 ] - [ 0.261878930000000, 0.852709481000000, 0.060173520000000 ] - [ -0.018711619000000, 0.049685150000000, 0.264129591000000 ] - # 18 (H) - [ 0.384469979000000, -0.255055590000000, -0.014042840000000 ] - [ -0.261878930000000, 0.852709481000000, -0.060173520000000 ] - [ -0.018711619000000, -0.049685150000000, 0.264129591000000 ] - # 19 (H) - [ 0.384469979000000, 0.255055590000000, -0.014042840000000 ] - [ 0.261878930000000, 0.852709481000000, 0.060173520000000 ] - [ -0.018711619000000, 0.049685150000000, 0.264129591000000 ] - # 20 (H) - [ 0.384469979000000, -0.255055590000000, -0.014042840000000 ] - [ -0.261878930000000, 0.852709481000000, -0.060173520000000 ] - [ -0.018711619000000, -0.049685150000000, 0.264129591000000 ] - # 21 (H) - [ 0.469514429000000, -0.083983630000000, 0.259446590000000 ] - [ -0.092087630000000, 0.399690410999999, -0.295947510000000 ] - [ 0.244066671000000, -0.269125120000000, 0.714536691000000 ] - # 22 (H) - [ 0.469514429000000, 0.083983630000000, 0.259446590000000 ] - [ 0.092087630000000, 0.399690410999999, 0.295947510000000 ] - [ 0.244066671000000, 0.269125120000000, 0.714536691000000 ] - # 23 (H) - [ 0.469514429000000, -0.083983630000000, 0.259446590000000 ] - [ -0.092087630000000, 0.399690410999999, -0.295947510000000 ] - [ 0.244066671000000, -0.269125120000000, 0.714536691000000 ] - # 24 (H) - [ 0.469514429000000, 0.083983630000000, 0.259446590000000 ] - [ 0.092087630000000, 0.399690410999999, 0.295947510000000 ] - [ 0.244066671000000, 0.269125120000000, 0.714536691000000 ] - # 25 (O) - [ -1.773514481000000, -0.058867810000000, -0.043545050000000 ] - [ -0.113253710000000, -1.973308569000001, -0.070045490000000 ] - [ -0.016044439000000, -0.044864850000000, -1.723632989000000 ] - # 26 (O) - [ -1.773514481000000, 0.058867810000000, -0.043545050000000 ] - [ 0.113253710000000, -1.973308569000001, 0.070045490000000 ] - [ -0.016044439000000, 0.044864850000000, -1.723632989000000 ] - # 27 (O) - [ -1.773514481000000, -0.058867810000000, -0.043545050000000 ] - [ -0.113253710000000, -1.973308569000001, -0.070045490000000 ] - [ -0.016044439000000, -0.044864850000000, -1.723632989000000 ] - # 28 (O) - [ -1.773514481000000, 0.058867810000000, -0.043545050000000 ] - [ 0.113253710000000, -1.973308569000001, 0.070045490000000 ] - [ -0.016044439000000, 0.044864850000000, -1.723632989000000 ] - # 29 (O) - [ -2.046135711000000, 0.010467960000000, 0.148808220000000 ] - [ 0.036256370000000, -1.796817059000001, -0.115136220000000 ] - [ 0.159517371000000, -0.045960780000000, -2.005636849000000 ] - # 30 (O) - [ -2.046135711000000, -0.010467960000000, 0.148808220000000 ] - [ -0.036256370000000, -1.796817059000001, 0.115136220000000 ] - [ 0.159517371000000, 0.045960780000000, -2.005636849000000 ] - # 31 (O) - [ -2.046135711000000, 0.010467960000000, 0.148808220000000 ] - [ 0.036256370000000, -1.796817059000001, -0.115136220000000 ] - [ 0.159517371000000, -0.045960780000000, -2.005636849000000 ] - # 32 (O) - [ -2.046135711000000, -0.010467960000000, 0.148808220000000 ] - [ -0.036256370000000, -1.796817059000001, 0.115136220000000 ] - [ 0.159517371000000, 0.045960780000000, -2.005636849000000 ] - # 33 (O) - [ -1.939675561000000, -0.063771100000000, 0.237048480000000 ] - [ -0.073260260000000, -1.730387029000001, -0.024832580000000 ] - [ 0.201714201000000, 0.024796550000000, -1.728162739000000 ] - # 34 (O) - [ -1.939675561000000, 0.063771100000000, 0.237048480000000 ] - [ 0.073260260000000, -1.730387029000001, 0.024832580000000 ] - [ 0.201714201000000, -0.024796550000000, -1.728162739000000 ] - # 35 (O) - [ -1.939675561000000, -0.063771100000000, 0.237048480000000 ] - [ -0.073260260000000, -1.730387029000001, -0.024832580000000 ] - [ 0.201714201000000, 0.024796550000000, -1.728162739000000 ] - # 36 (O) - [ -1.939675561000000, 0.063771100000000, 0.237048480000000 ] - [ 0.073260260000000, -1.730387029000001, 0.024832580000000 ] - [ 0.201714201000000, -0.024796550000000, -1.728162739000000 ] - # 37 (O) - [ -1.972840971000000, -0.094317990000000, -0.065214500000000 ] - [ -0.045974530000000, -1.747216139000001, 0.139995640000000 ] - [ -0.056736749000000, 0.203817800000000, -1.829391159000000 ] - # 38 (O) - [ -1.972840971000000, 0.094317990000000, -0.065214500000000 ] - [ 0.045974530000000, -1.747216139000001, -0.139995640000000 ] - [ -0.056736749000000, -0.203817800000000, -1.829391159000000 ] - # 39 (O) - [ -1.972840971000000, -0.094317990000000, -0.065214500000000 ] - [ -0.045974530000000, -1.747216139000001, 0.139995640000000 ] - [ -0.056736749000000, 0.203817800000000, -1.829391159000000 ] - # 40 (O) - [ -1.972840971000000, 0.094317990000000, -0.065214500000000 ] - [ 0.045974530000000, -1.747216139000001, -0.139995640000000 ] - [ -0.056736749000000, -0.203817800000000, -1.829391159000000 ] dielectric_constant: - [ 3.291721070000000, 0.000000000000000, -0.027211360000000 ] - [ 0.000000000000000, 3.301893370000000, 0.000000000000000 ] - [ -0.027211740000000, 0.000000000000000, 3.350912210000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0265017490786218, -0.0076083889485154, 0.0118224241753491 ] - [ -0.0145168399558840, 0.0040654738487329, 0.0259371023840466 ] - [ 0.0046253537590876, 0.0286129095188447, -0.0077399942809862 ] - [ -0.0087287832771960, -0.0063662188223303, -0.0279871327650038 ] - [ -0.0150912422080515, 0.0033950609203533, -0.0257046293489133 ] - [ -0.0288858024502424, -0.0037867373613025, 0.0071603796660572 ] - [ -0.0107783256822601, 0.0279728509287465, 0.0011607352864694 ] - [ 0.0250975877439371, 0.0163535382616525, 0.0016348931953024 ] - [ 0.0035105342510001, 0.0251369367548407, -0.0159940788998833 ] - [ -0.0183093079542573, -0.0197158224684991, -0.0132685939958534 ] - [ 0.0018992990388180, 0.0096145494486726, -0.0283540667640495 ] - [ 0.0205898476717022, -0.0000145676961657, -0.0218187524995892 ] - [ -0.0233823591019696, 0.0146715580007506, -0.0117477942038985 ] - [ -0.0176388254456931, 0.0209999366556140, -0.0121603658397504 ] - [ 0.0203352958964490, 0.0206074030686203, -0.0078619768233748 ] - [ -0.0100801245775861, -0.0280162744023002, 0.0036714380173663 ] - [ -0.0051242756661179, -0.0001835132680747, 0.0295585541219132 ] - [ -0.0190726614938667, -0.0124495308630421, -0.0195254389151828 ] - [ 0.0037206448194694, -0.0270821680145197, 0.0123577092440582 ] - [ -0.0062697227638302, 0.0199202006590515, 0.0215377849875012 ] - [ -0.0023503761739801, -0.0231379610542017, -0.0189502108192768 ] - [ -0.0058470617783697, -0.0171381018790335, 0.0239185562386988 ] - [ -0.0216082685042969, -0.0085971893163562, 0.0189518090984724 ] - [ 0.0172140623386923, -0.0230140176472933, 0.0086041297950280 ] - [ 0.0240420575965981, 0.0033464695256848, 0.0176289707083404 ] - [ -0.0021667600593741, 0.0293122183691507, 0.0060082447623517 ] - [ -0.0031286840151966, -0.0188245226955590, 0.0231484055955791 ] - [ -0.0082620524094394, 0.0165409483449646, 0.0236248919115599 ] - [ 0.0042269196579911, 0.0232609985558437, -0.0184677853677674 ] - [ -0.0164584611242817, 0.0149990071721644, 0.0201034534662547 ] - [ -0.0095391727043954, 0.0250412420428852, -0.0134885277575189 ] - [ 0.0191941433863366, 0.0080996368488835, 0.0215865870989594 ] - [ 0.0041552437185872, -0.0243327306861283, 0.0170485238949151 ] - [ 0.0040027286902365, 0.0291956969705045, -0.0056204485086897 ] - [ 0.0222624240833336, -0.0013242103590823, 0.0200656657217923 ] - [ 0.0034435508034938, -0.0153145272521834, -0.0255657429562665 ] - [ 0.0020840130059944, 0.0190998283649352, 0.0230402570780116 ] - [ -0.0060016623101325, 0.0189101130448676, 0.0225030592174812 ] - [ 0.0191104016656489, 0.0225488778000162, -0.0051323150855634 ] - [ -0.0081577343258642, -0.0077867774015231, -0.0277995947518619 ] - [ 0.0069257374190865, -0.0249458230755144, -0.0151571789026520 ] - [ 0.0227976972417239, -0.0176770254583512, 0.0082333329472030 ] - [ -0.0237694964477580, -0.0127363672083199, -0.0131451888139674 ] - [ 0.0185460303740718, 0.0224167841197881, 0.0073165939542125 ] - [ 0.0277773475441104, -0.0087721027327520, 0.0071742021897733 ] - [ 0.0253573327637487, -0.0160309005059074, 0.0001261113722716 ] - [ -0.0265246138193777, 0.0110135723472385, 0.0086686842072498 ] - [ -0.0204393106428132, -0.0219299885823520, -0.0011446314797766 ] - [ -0.0224663096518887, -0.0184840578274673, 0.0073215119242065 ] - [ -0.0032444527435428, 0.0282231587224148, 0.0096398567481211 ] - [ 0.0067216102672538, 0.0205029762521584, 0.0208434143128849 ] - [ 0.0106469093062069, 0.0261610188957218, 0.0101115979233301 ] - [ -0.0014199053675738, 0.0299577644286594, -0.0007184839483834 ] - [ 0.0098444753643478, -0.0050566837595626, 0.0278839784492193 ] - [ 0.0137294538637368, 0.0158113867415306, -0.0214826010043773 ] - [ -0.0282409444584007, 0.0096581137026279, 0.0030281835817265 ] - [ -0.0213375578429891, 0.0190175754819532, 0.0091126531858349 ] - [ -0.0141793922557290, 0.0152561014341431, 0.0215915771607660 ] - [ 0.0001915346806210, -0.0298907059560703, 0.0025512765263424 ] - [ 0.0285026841201669, 0.0055671030201813, 0.0075235870373560 ] - [ 0.0201626054056985, 0.0142354856427253, 0.0170534539542539 ] - [ 0.0142017411699630, 0.0217056711109001, 0.0150723053766441 ] - [ 0.0102605323916811, -0.0060104294384511, -0.0275426253832975 ] - [ 0.0206319551578498, 0.0173363855779374, -0.0131822669316609 ] - [ -0.0045957790770199, -0.0058944483169056, -0.0290539892908797 ] - [ -0.0109681565082220, -0.0218708303516297, 0.0173599056028938 ] - [ -0.0017179427097285, 0.0058824711426529, 0.0293674174230889 ] - [ 0.0213947057503028, 0.0063729730012666, -0.0200412519814279 ] - [ 0.0000994837263565, 0.0011842865089173, -0.0299764502310228 ] - [ -0.0050859316761023, 0.0292285598920449, -0.0044524808391685 ] - [ 0.0033778889192290, 0.0059137882085269, 0.0292167242427011 ] - [ 0.0178920747931037, -0.0201330883397861, 0.0132110716257370 ] - [ -0.0237543461958910, -0.0027984925211993, -0.0181079948203701 ] - 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