# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/76c3c2b9-fb89-4b50-95f3-1a064a478c51/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 LiBiP2O7 / P2_1/c (14) / materials id 26129](https://mdr.nims.go.jp/datasets/d237ef4a-c9af-498d-a236-2384b07d96ad) ## 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: - [ 5.188618311108441, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: P # 72 coordinates: [ 0.800493424999998, 0.478249099999994, 0.837807120000001 ] mass: 30.973762 reduced_to: 71 - symbol: P # 73 coordinates: [ 0.099647990000002, 0.790383590000000, 0.019476000000004 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.599647990000002, 0.790383590000000, 0.019476000000004 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.199506575000002, 0.521750900000006, 0.162192879999999 ] mass: 30.973762 reduced_to: 75 - symbol: P # 76 coordinates: [ 0.699506575000002, 0.521750900000006, 0.162192879999999 ] mass: 30.973762 reduced_to: 75 - symbol: P # 77 coordinates: [ 0.400352009999998, 0.209616410000000, 0.980523999999996 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.900352009999998, 0.209616410000000, 0.980523999999996 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.300493424999998, 0.021750900000006, 0.337807120000001 ] mass: 30.973762 reduced_to: 79 - symbol: P # 80 coordinates: [ 0.800493424999998, 0.021750900000006, 0.337807120000001 ] mass: 30.973762 reduced_to: 79 - symbol: Bi # 81 coordinates: [ 0.040545170000001, 0.307735399999999, 0.276362969999999 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 82 coordinates: [ 0.540545170000001, 0.307735399999999, 0.276362969999999 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 83 coordinates: [ 0.459454829999999, 0.807735399999999, 0.223637030000001 ] mass: 208.980400 reduced_to: 83 - symbol: Bi # 84 coordinates: [ 0.959454829999999, 0.807735399999999, 0.223637030000001 ] mass: 208.980400 reduced_to: 83 - symbol: Bi # 85 coordinates: [ 0.040545170000001, 0.192264600000001, 0.776362969999999 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 86 coordinates: [ 0.540545170000001, 0.192264600000001, 0.776362969999999 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 87 coordinates: [ 0.459454829999999, 0.692264600000001, 0.723637030000001 ] mass: 208.980400 reduced_to: 87 - symbol: Bi # 88 coordinates: [ 0.959454829999999, 0.692264600000001, 0.723637030000001 ] mass: 208.980400 reduced_to: 87nac: born_effective_charge: - # 1 (Li) - [ 1.142069641818182, 0.090166440000000, 0.096190259090909 ] - [ 0.082117440000000, 1.247027959090909, -0.007719630000000 ] - [ 0.037528210000000, -0.012063240000000, 1.193482270000000 ] - # 2 (Li) - [ 1.142069641818182, 0.090166440000000, 0.096190259090909 ] - [ 0.082117440000000, 1.247027959090909, -0.007719630000000 ] - [ 0.037528210000000, -0.012063240000000, 1.193482270000000 ] - # 3 (Li) - [ 1.142069641818182, -0.090166440000000, 0.096190259090909 ] - [ -0.082117440000000, 1.247027959090909, 0.007719630000000 ] - [ 0.037528210000000, 0.012063240000000, 1.193482270000000 ] - # 4 (Li) - [ 1.142069641818182, -0.090166440000000, 0.096190259090909 ] - [ -0.082117440000000, 1.247027959090909, 0.007719630000000 ] - [ 0.037528210000000, 0.012063240000000, 1.193482270000000 ] - # 5 (O) - [ -2.870048868181819, -0.417831850000000, -0.664057740909091 ] - [ -0.419491170000000, -2.359628590909091, 0.009455750000000 ] - [ -0.578348350000000, 0.005089840000000, -1.039357590000000 ] - # 6 (O) - [ -2.445397418181818, 0.164292590000000, 0.583021329090909 ] - [ 0.297614180000000, -1.048367530909091, -0.041774270000000 ] - [ 0.750429410000000, 0.045941030000000, -2.065387110000000 ] - # 7 (O) - [ -2.477723928181818, 0.724504350000000, 0.623756459090909 ] - [ 0.465686730000000, -2.087562620909091, -0.011346330000000 ] - [ 0.400646910000000, -0.036628350000000, -1.301256880000000 ] - # 8 (O) - [ -2.870048868181819, 0.417831850000000, -0.664057740909091 ] - [ 0.419491170000000, -2.359628590909091, -0.009455750000000 ] - [ -0.578348350000000, -0.005089840000000, -1.039357590000000 ] - # 9 (O) - [ -2.870048868181819, 0.417831850000000, -0.664057740909091 ] - [ 0.419491170000000, -2.359628590909091, -0.009455750000000 ] - [ -0.578348350000000, -0.005089840000000, -1.039357590000000 ] - # 10 (O) - [ -2.477723928181818, 0.724504350000000, 0.623756459090909 ] - [ 0.465686730000000, -2.087562620909091, -0.011346330000000 ] - [ 0.400646910000000, -0.036628350000000, -1.301256880000000 ] - # 11 (O) - [ -2.445397418181818, 0.164292590000000, 0.583021329090909 ] - [ 0.297614180000000, -1.048367530909091, -0.041774270000000 ] - [ 0.750429410000000, 0.045941030000000, -2.065387110000000 ] - # 12 (O) - [ -2.139720498181819, 0.334328950000000, -1.121374140909091 ] - [ 0.140870080000000, -1.407490650909091, 0.226573090000000 ] - [ -0.960778450000000, 0.146038720000000, -2.262579950000000 ] - # 13 (O) - [ -1.947800138181819, -0.432568750000000, 0.441239249090909 ] - [ -0.520751280000000, -2.237446740909091, 0.090292590000000 ] - [ 0.365000550000000, 0.073754530000000, -1.347024520000000 ] - # 14 (O) - [ -1.340023168181818, 0.143392900000000, 0.011641979090909 ] - [ 0.114425440000000, -1.121101270909091, 0.170231100000000 ] - [ 0.597477090000000, 0.248969630000000, -3.432396320000000 ] - # 15 (O) - [ -1.053586638181818, 0.083885360000000, -0.122618830909091 ] - [ 0.166781150000000, -2.054476320909091, 0.735604350000000 ] - [ -0.083727150000000, 0.862343660000000, -1.982997080000000 ] - # 16 (O) - [ -1.053586638181818, -0.083885360000000, -0.122618830909091 ] - [ -0.166781150000000, -2.054476320909091, -0.735604350000000 ] - [ -0.083727150000000, -0.862343660000000, -1.982997080000000 ] - # 17 (O) - [ -1.340023168181818, -0.143392900000000, 0.011641979090909 ] - [ -0.114425440000000, -1.121101270909091, -0.170231100000000 ] - [ 0.597477090000000, -0.248969630000000, -3.432396320000000 ] - # 18 (O) - [ -1.947800138181819, 0.432568750000000, 0.441239249090909 ] - [ 0.520751280000000, -2.237446740909091, -0.090292590000000 ] - [ 0.365000550000000, -0.073754530000000, -1.347024520000000 ] - # 19 (O) - [ -2.139720498181819, -0.334328950000000, -1.121374140909091 ] - [ -0.140870080000000, -1.407490650909091, -0.226573090000000 ] - [ -0.960778450000000, -0.146038720000000, -2.262579950000000 ] - # 20 (O) - [ -1.947800138181819, -0.432568750000000, 0.441239249090909 ] - [ -0.520751280000000, -2.237446740909091, 0.090292590000000 ] - [ 0.365000550000000, 0.073754530000000, -1.347024520000000 ] - # 21 (O) - [ -2.477723928181818, -0.724504350000000, 0.623756459090909 ] - [ -0.465686730000000, -2.087562620909091, 0.011346330000000 ] - [ 0.400646910000000, 0.036628350000000, -1.301256880000000 ] - # 22 (O) - [ -2.870048868181819, -0.417831850000000, -0.664057740909091 ] - [ -0.419491170000000, -2.359628590909091, 0.009455750000000 ] - [ -0.578348350000000, 0.005089840000000, -1.039357590000000 ] - # 23 (O) - [ -2.445397418181818, -0.164292590000000, 0.583021329090909 ] - [ -0.297614180000000, -1.048367530909091, 0.041774270000000 ] - [ 0.750429410000000, -0.045941030000000, -2.065387110000000 ] - # 24 (O) - [ -2.477723928181818, -0.724504350000000, 0.623756459090909 ] - [ -0.465686730000000, -2.087562620909091, 0.011346330000000 ] - [ 0.400646910000000, 0.036628350000000, -1.301256880000000 ] - # 25 (O) - [ -2.445397418181818, -0.164292590000000, 0.583021329090909 ] - [ -0.297614180000000, -1.048367530909091, 0.041774270000000 ] - [ 0.750429410000000, -0.045941030000000, -2.065387110000000 ] - # 26 (O) - [ -2.139720498181819, -0.334328950000000, -1.121374140909091 ] - [ -0.140870080000000, -1.407490650909091, -0.226573090000000 ] - [ -0.960778450000000, -0.146038720000000, -2.262579950000000 ] - # 27 (O) - [ -1.947800138181819, 0.432568750000000, 0.441239249090909 ] - [ 0.520751280000000, -2.237446740909091, -0.090292590000000 ] - [ 0.365000550000000, -0.073754530000000, -1.347024520000000 ] - # 28 (O) - [ -1.340023168181818, -0.143392900000000, 0.011641979090909 ] - [ -0.114425440000000, -1.121101270909091, -0.170231100000000 ] - [ 0.597477090000000, -0.248969630000000, -3.432396320000000 ] - # 29 (O) - [ -1.053586638181818, -0.083885360000000, -0.122618830909091 ] - [ -0.166781150000000, -2.054476320909091, -0.735604350000000 ] - [ -0.083727150000000, -0.862343660000000, -1.982997080000000 ] - # 30 (O) - [ -1.053586638181818, 0.083885360000000, -0.122618830909091 ] - [ 0.166781150000000, -2.054476320909091, 0.735604350000000 ] - [ -0.083727150000000, 0.862343660000000, -1.982997080000000 ] - # 31 (O) - [ -1.340023168181818, 0.143392900000000, 0.011641979090909 ] - [ 0.114425440000000, -1.121101270909091, 0.170231100000000 ] - [ 0.597477090000000, 0.248969630000000, -3.432396320000000 ] - # 32 (O) - [ -2.139720498181819, 0.334328950000000, -1.121374140909091 ] - [ 0.140870080000000, -1.407490650909091, 0.226573090000000 ] - [ -0.960778450000000, 0.146038720000000, -2.262579950000000 ] - # 33 (P) - [ 3.785607821818182, -0.270296250000000, 0.495653779090909 ] - [ 0.123302110000000, 3.150216989090909, -0.090417500000000 ] - [ -0.682350250000000, 0.322151370000000, 4.342161630000000 ] - # 34 (P) - [ 3.785607821818182, -0.270296250000000, 0.495653779090909 ] - [ 0.123302110000000, 3.150216989090909, -0.090417500000000 ] - [ -0.682350250000000, 0.322151370000000, 4.342161630000000 ] - # 35 (P) - [ 4.342188361818182, -0.473829390000000, -0.054117080909091 ] - [ -0.387124180000000, 3.214829959090909, 0.235405410000000 ] - [ 0.161383280000000, 0.376137280000000, 3.172712460000000 ] - # 36 (P) - [ 4.342188361818182, 0.473829390000000, -0.054117080909091 ] - [ 0.387124180000000, 3.214829959090909, -0.235405410000000 ] - [ 0.161383280000000, -0.376137280000000, 3.172712460000000 ] - # 37 (P) - [ 3.785607821818182, 0.270296250000000, 0.495653779090909 ] - [ -0.123302110000000, 3.150216989090909, 0.090417500000000 ] - [ -0.682350250000000, -0.322151370000000, 4.342161630000000 ] - # 38 (P) - [ 4.342188361818182, 0.473829390000000, -0.054117080909091 ] - [ 0.387124180000000, 3.214829959090909, -0.235405410000000 ] - [ 0.161383280000000, -0.376137280000000, 3.172712460000000 ] - # 39 (P) - [ 3.785607821818182, 0.270296250000000, 0.495653779090909 ] - [ -0.123302110000000, 3.150216989090909, 0.090417500000000 ] - [ -0.682350250000000, -0.322151370000000, 4.342161630000000 ] - # 40 (P) - [ 4.342188361818182, -0.473829390000000, -0.054117080909091 ] - [ -0.387124180000000, 3.214829959090909, 0.235405410000000 ] - [ 0.161383280000000, 0.376137280000000, 3.172712460000000 ] - # 41 (Bi) - [ 5.004434831818182, 0.092739800000000, -0.289335260909091 ] - [ 0.456794090000000, 4.703998819090909, -0.455948250000000 ] - [ -0.007261250000000, 0.308006640000000, 4.722643090000000 ] - # 42 (Bi) - [ 5.004434831818182, -0.092739800000000, -0.289335260909091 ] - [ -0.456794090000000, 4.703998819090909, 0.455948250000000 ] - [ -0.007261250000000, -0.308006640000000, 4.722643090000000 ] - # 43 (Bi) - [ 5.004434831818182, -0.092739800000000, -0.289335260909091 ] - [ -0.456794090000000, 4.703998819090909, 0.455948250000000 ] - [ -0.007261250000000, -0.308006640000000, 4.722643090000000 ] - # 44 (Bi) - [ 5.004434831818182, 0.092739800000000, -0.289335260909091 ] - [ 0.456794090000000, 4.703998819090909, -0.455948250000000 ] - [ -0.007261250000000, 0.308006640000000, 4.722643090000000 ] dielectric_constant: - [ 3.725313520000000, 0.000000000000000, -0.026829370000000 ] - [ 0.000000000000000, 3.517633760000000, 0.000000000000000 ] - [ -0.026827100000000, 0.000000000000000, 3.638910320000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0043839457197467, -0.0213575787757790, 0.0206066700066437 ] - [ -0.0059774607876300, -0.0293801606983716, 0.0010373619764611 ] - [ -0.0201694860158580, -0.0192445390162035, 0.0110833005873670 ] - [ -0.0194699753663903, -0.0218603350441801, -0.0065609306495607 ] - [ -0.0178157326197280, -0.0072914949146255, 0.0230094279184066 ] - [ -0.0237844054522378, 0.0120722223303266, -0.0137318427492716 ] - [ 0.0057487399814432, -0.0147827141693648, -0.0254641581524428 ] - [ 0.0047471752459467, -0.0193913812376075, 0.0223928261030633 ] - [ 0.0148131200815001, 0.0089673638587876, 0.0244981194967118 ] - [ -0.0265437089354144, -0.0009856135039717, -0.0139448944769328 ] - [ 0.0043191119668183, -0.0278434397180550, 0.0102999095377157 ] - [ 0.0097795549683667, -0.0090941875314069, 0.0268636568204014 ] - [ 0.0282384686185872, -0.0004579716707454, 0.0101182583494324 ] - [ -0.0176385449682823, 0.0214961481441952, 0.0112604327787477 ] - [ -0.0192161392990193, -0.0199622737288287, -0.0114998964350120 ] - [ 0.0194130804852476, -0.0028493104267460, 0.0226939140776847 ] - [ 0.0266332955025787, 0.0133827943709376, 0.0034012329378508 ] - [ -0.0061629368147128, -0.0144790870655222, 0.0255416179512357 ] - [ 0.0067726458328837, -0.0157051519607446, 0.0246470986185442 ] - [ -0.0258941645075869, -0.0001988929498175, 0.0151476957339571 ] - [ 0.0286684043247645, 0.0011058772379931, 0.0087692433542645 ] - [ -0.0237149791697502, 0.0020093777268002, -0.0182636842977904 ] - [ 0.0026150148182085, 0.0061360231585177, 0.0292491182311311 ] - [ 0.0109939434169151, 0.0055059728030102, -0.0273645294430250 ] - [ -0.0109549462788694, 0.0006288288779400, 0.0279212056736337 ] - [ 0.0008954310080974, -0.0291375432569932, -0.0070853211823169 ] - [ -0.0123059190453985, 0.0032402405439707, -0.0271673553675235 ] - [ -0.0082789305328972, 0.0199728125295784, 0.0207977419180491 ] - [ -0.0247091178282462, 0.0086161107682395, 0.0146704509603241 ] - [ -0.0024281531142434, 0.0259678936773855, -0.0148247283419897 ] - [ -0.0285856709995849, -0.0076945614965264, 0.0048634490723832 ] - [ -0.0282689338924935, 0.0099557813057610, -0.0013227982362000 ] - [ -0.0259979984141111, -0.0136145104559526, 0.0062248842161631 ] - [ -0.0214903020443250, -0.0055871571850509, 0.0201730164485437 ] - [ 0.0280429004690234, -0.0045305400568663, -0.0096472763035779 ] - [ 0.0228538695570634, -0.0076064158643565, 0.0178841573457402 ] - [ -0.0005842028988425, 0.0138797580875720, 0.0265896788698823 ] - [ -0.0176142435868396, -0.0242845288373872, -0.0000090559146177 ] - [ 0.0087012844153741, -0.0282134147116735, -0.0053189171670458 ] - [ -0.0020087709534241, 0.0296627014601452, 0.0040111072465066 ] - [ -0.0030055710897007, -0.0202249193871642, -0.0219526576570461 ] - [ 0.0062709819696013, -0.0278706318816156, 0.0091598397178339 ] - [ 0.0263262889086709, -0.0129876709796446, -0.0061844090115134 ] - [ 0.0212821546465193, 0.0129511118127213, -0.0167134256337839 ] - [ -0.0185845196984598, 0.0099255233722838, -0.0213564887882772 ] - [ -0.0194447993619856, -0.0125785829502548, 0.0190703704404420 ] - 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