# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/6e615571-a77a-47c7-81c3-aeb95050c676/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 SrZnP2O7 / P2_1/c (14) / materials id 558616](https://mdr.nims.go.jp/datasets/540e14a8-ea82-4516-8c0d-8dbf520008cf) ## 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: - [ 5.322167050040605, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 64 coordinates: [ 0.660955825000002, 0.887986750000004, 0.549755080000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.342003860000001, 0.618801890000000, 0.234323930000002 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.842003860000001, 0.618801890000000, 0.234323930000002 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.442929225000003, 0.316120859999996, 0.590005120000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.942929225000003, 0.316120859999996, 0.590005120000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.442929225000003, 0.183879140000004, 0.090005120000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.942929225000003, 0.183879140000004, 0.090005120000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.257884454999998, 0.854760329999994, 0.347143240000003 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.757884454999998, 0.854760329999994, 0.347143240000003 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.342003860000001, 0.881198110000000, 0.734323930000002 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.842003860000001, 0.881198110000000, 0.734323930000002 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.242115545000002, 0.145239670000006, 0.652856759999997 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.742115545000002, 0.145239670000006, 0.652856759999997 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.137037405000003, 0.902541639999998, 0.101564050000003 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.637037405000003, 0.902541639999998, 0.101564050000003 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.339044174999998, 0.112013249999996, 0.450244920000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.839044174999998, 0.112013249999996, 0.450244920000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.186233015000001, 0.333948550000001, 0.474134020000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.686233015000000, 0.333948550000001, 0.474134020000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.404486499999997, 0.442889029999998, 0.795216440000003 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.904486499999998, 0.442889029999998, 0.795216440000003 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.095513500000002, 0.557110970000002, 0.204783559999997 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.595513500000002, 0.557110970000002, 0.204783559999997 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.186233015000001, 0.166051449999999, 0.974134020000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.686233015000000, 0.166051449999999, 0.974134020000000 ] mass: 15.999400 reduced_to: 87nac: born_effective_charge: - # 1 (Sr) - [ 2.807720309090910, 0.020725130000000, 0.019887210000000 ] - [ -0.089224540000000, 2.519522010000000, -0.034060160000000 ] - [ -0.012546218181818, 0.065627290000000, 2.461621890000000 ] - # 2 (Sr) - [ 2.807720309090910, -0.020725130000000, 0.019887210000000 ] - [ 0.089224540000000, 2.519522010000000, 0.034060160000000 ] - [ -0.012546218181818, -0.065627290000000, 2.461621890000000 ] - # 3 (Sr) - [ 2.807720309090910, 0.020725130000000, 0.019887210000000 ] - [ -0.089224540000000, 2.519522010000000, -0.034060160000000 ] - [ -0.012546218181818, 0.065627290000000, 2.461621890000000 ] - # 4 (Sr) - [ 2.807720309090910, -0.020725130000000, 0.019887210000000 ] - [ 0.089224540000000, 2.519522010000000, 0.034060160000000 ] - [ -0.012546218181818, -0.065627290000000, 2.461621890000000 ] - # 5 (Zn) - [ 2.214994509090909, -0.048393910000000, -0.270095730000000 ] - [ -0.206709910000000, 2.396772230000000, -0.104602620000000 ] - [ -0.036781978181818, -0.168133200000000, 2.274310250000001 ] - # 6 (Zn) - [ 2.214994509090909, -0.048393910000000, -0.270095730000000 ] - [ -0.206709910000000, 2.396772230000000, -0.104602620000000 ] - [ -0.036781978181818, -0.168133200000000, 2.274310250000001 ] - # 7 (Zn) - [ 2.214994509090909, 0.048393910000000, -0.270095730000000 ] - [ 0.206709910000000, 2.396772230000000, 0.104602620000000 ] - [ -0.036781978181818, 0.168133200000000, 2.274310250000001 ] - # 8 (Zn) - [ 2.214994509090909, 0.048393910000000, -0.270095730000000 ] - [ 0.206709910000000, 2.396772230000000, 0.104602620000000 ] - [ -0.036781978181818, 0.168133200000000, 2.274310250000001 ] - # 9 (P) - [ 3.152198509090909, 0.025353600000000, -0.068033360000000 ] - [ 0.152739570000000, 3.755618290000000, 0.617397750000000 ] - [ 0.035048681818182, -0.067497080000000, 3.395552450000000 ] - # 10 (P) - [ 3.152198509090909, 0.025353600000000, -0.068033360000000 ] - [ 0.152739570000000, 3.755618290000000, 0.617397750000000 ] - [ 0.035048681818182, -0.067497080000000, 3.395552450000000 ] - # 11 (P) - [ 3.474401969090910, 0.056832450000000, 0.322327480000000 ] - [ -0.093215240000000, 3.509953750000000, 0.190359110000000 ] - [ -0.291454798181818, -0.648029900000000, 3.410867700000000 ] - # 12 (P) - [ 3.474401969090910, 0.056832450000000, 0.322327480000000 ] - [ -0.093215240000000, 3.509953750000000, 0.190359110000000 ] - [ -0.291454798181818, -0.648029900000000, 3.410867700000000 ] - # 13 (P) - [ 3.474401969090910, -0.056832450000000, 0.322327480000000 ] - [ 0.093215240000000, 3.509953750000000, -0.190359110000000 ] - [ -0.291454798181818, 0.648029900000000, 3.410867700000000 ] - # 14 (P) - [ 3.474401969090910, -0.056832450000000, 0.322327480000000 ] - [ 0.093215240000000, 3.509953750000000, -0.190359110000000 ] - [ -0.291454798181818, 0.648029900000000, 3.410867700000000 ] - # 15 (P) - [ 3.152198509090909, -0.025353600000000, -0.068033360000000 ] - [ -0.152739570000000, 3.755618290000000, -0.617397750000000 ] - [ 0.035048681818182, 0.067497080000000, 3.395552450000000 ] - # 16 (P) - [ 3.152198509090909, -0.025353600000000, -0.068033360000000 ] - [ -0.152739570000000, 3.755618290000000, -0.617397750000000 ] - [ 0.035048681818182, 0.067497080000000, 3.395552450000000 ] - # 17 (O) - [ -1.510011900909091, -0.226872700000000, 0.426274970000000 ] - [ -0.336753440000000, -1.855304250000000, 0.473172320000000 ] - [ 0.477902471818182, 0.235740490000000, -1.657676920000000 ] - # 18 (O) - [ -0.895520070909091, -0.192600340000000, 0.116135350000000 ] - [ -0.185489580000000, -2.332092340000000, 0.995551060000000 ] - [ 0.155960791818182, 1.056040520000000, -2.018282290000000 ] - # 19 (O) - [ -1.708432980909091, 0.333109370000000, -0.325338130000000 ] - [ 0.298185850000000, -1.645396450000000, 0.172368820000000 ] - [ -0.401695898181818, 0.288194460000000, -1.819178680000000 ] - # 20 (O) - [ -1.791378250909091, -0.097720480000000, -0.546992690000000 ] - [ -0.151907630000000, -1.118875310000000, 0.023632170000000 ] - [ -0.542678768181818, -0.032506250000000, -2.121439989999999 ] - # 21 (O) - [ -1.302807260909091, 0.158510020000000, -0.067550990000000 ] - [ 0.207236150000000, -2.510305030000000, -0.204417170000000 ] - [ -0.094532928181818, -0.329992250000000, -1.210401690000000 ] - # 22 (O) - [ -2.137240790909090, -0.099719930000000, 0.381040900000000 ] - [ -0.024410730000000, -1.573024180000000, -0.120180830000000 ] - [ 0.413303021818182, 0.022331330000000, -1.222751940000000 ] - # 23 (O) - [ -1.510011900909091, 0.226872700000000, 0.426274970000000 ] - [ 0.336753440000000, -1.855304250000000, -0.473172320000000 ] - [ 0.477902471818182, -0.235740490000000, -1.657676920000000 ] - # 24 (O) - [ -0.895520070909091, -0.192600340000000, 0.116135350000000 ] - [ -0.185489580000000, -2.332092340000000, 0.995551060000000 ] - [ 0.155960791818182, 1.056040520000000, -2.018282290000000 ] - # 25 (O) - [ -2.303924040909091, 0.248458930000000, 0.012344990000000 ] - [ 0.217563190000000, -1.146868720000000, 0.042103280000000 ] - [ 0.297475621818182, -0.138240460000000, -1.492620780000000 ] - # 26 (O) - [ -1.791378250909091, 0.097720480000000, -0.546992690000000 ] - [ 0.151907630000000, -1.118875310000000, -0.023632170000000 ] - [ -0.542678768181818, 0.032506250000000, -2.121439989999999 ] - # 27 (O) - [ -2.303924040909091, -0.248458930000000, 0.012344990000000 ] - [ -0.217563190000000, -1.146868720000000, -0.042103280000000 ] - [ 0.297475621818182, 0.138240460000000, -1.492620780000000 ] - # 28 (O) - [ -1.302807260909091, 0.158510020000000, -0.067550990000000 ] - [ 0.207236150000000, -2.510305030000000, -0.204417170000000 ] - [ -0.094532928181818, -0.329992250000000, -1.210401690000000 ] - # 29 (O) - [ -2.137240790909090, -0.099719930000000, 0.381040900000000 ] - [ -0.024410730000000, -1.573024180000000, -0.120180830000000 ] - [ 0.413303021818182, 0.022331330000000, -1.222751940000000 ] - # 30 (O) - [ -1.708432980909091, -0.333109370000000, -0.325338130000000 ] - [ -0.298185850000000, -1.645396450000000, -0.172368820000000 ] - [ -0.401695898181818, -0.288194460000000, -1.819178680000000 ] - # 31 (O) - [ -1.510011900909091, -0.226872700000000, 0.426274970000000 ] - [ -0.336753440000000, -1.855304250000000, 0.473172320000000 ] - [ 0.477902471818182, 0.235740490000000, -1.657676920000000 ] - # 32 (O) - [ -0.895520070909091, 0.192600340000000, 0.116135350000000 ] - [ 0.185489580000000, -2.332092340000000, -0.995551060000000 ] - [ 0.155960791818182, -1.056040520000000, -2.018282290000000 ] - # 33 (O) - [ -1.708432980909091, -0.333109370000000, -0.325338130000000 ] - [ -0.298185850000000, -1.645396450000000, -0.172368820000000 ] - [ -0.401695898181818, -0.288194460000000, -1.819178680000000 ] - # 34 (O) - [ -1.791378250909091, -0.097720480000000, -0.546992690000000 ] - [ -0.151907630000000, -1.118875310000000, 0.023632170000000 ] - [ -0.542678768181818, -0.032506250000000, -2.121439989999999 ] - # 35 (O) - [ -1.791378250909091, 0.097720480000000, -0.546992690000000 ] - [ 0.151907630000000, -1.118875310000000, -0.023632170000000 ] - [ -0.542678768181818, 0.032506250000000, -2.121439989999999 ] - # 36 (O) - [ -1.302807260909091, -0.158510020000000, -0.067550990000000 ] - [ -0.207236150000000, -2.510305030000000, 0.204417170000000 ] - [ -0.094532928181818, 0.329992250000000, -1.210401690000000 ] - # 37 (O) - [ -1.708432980909091, 0.333109370000000, -0.325338130000000 ] - [ 0.298185850000000, -1.645396450000000, 0.172368820000000 ] - [ -0.401695898181818, 0.288194460000000, -1.819178680000000 ] - # 38 (O) - [ -1.302807260909091, -0.158510020000000, -0.067550990000000 ] - [ -0.207236150000000, -2.510305030000000, 0.204417170000000 ] - [ -0.094532928181818, 0.329992250000000, -1.210401690000000 ] - # 39 (O) - [ -1.510011900909091, 0.226872700000000, 0.426274970000000 ] - [ 0.336753440000000, -1.855304250000000, -0.473172320000000 ] - [ 0.477902471818182, -0.235740490000000, -1.657676920000000 ] - # 40 (O) - [ -0.895520070909091, 0.192600340000000, 0.116135350000000 ] - [ 0.185489580000000, -2.332092340000000, -0.995551060000000 ] - [ 0.155960791818182, -1.056040520000000, -2.018282290000000 ] - # 41 (O) - [ -2.303924040909091, 0.248458930000000, 0.012344990000000 ] - [ 0.217563190000000, -1.146868720000000, 0.042103280000000 ] - [ 0.297475621818182, -0.138240460000000, -1.492620780000000 ] - # 42 (O) - [ -2.137240790909090, 0.099719930000000, 0.381040900000000 ] - [ 0.024410730000000, -1.573024180000000, 0.120180830000000 ] - [ 0.413303021818182, -0.022331330000000, -1.222751940000000 ] - # 43 (O) - [ -2.137240790909090, 0.099719930000000, 0.381040900000000 ] - [ 0.024410730000000, -1.573024180000000, 0.120180830000000 ] - [ 0.413303021818182, -0.022331330000000, -1.222751940000000 ] - # 44 (O) - [ -2.303924040909091, -0.248458930000000, 0.012344990000000 ] - [ -0.217563190000000, -1.146868720000000, -0.042103280000000 ] - [ 0.297475621818182, 0.138240460000000, -1.492620780000000 ] dielectric_constant: - [ 2.933839790000000, 0.000000000000000, -0.018584400000000 ] - [ 0.000000000000000, 2.952816970000000, 0.000000000000000 ] - [ -0.018584940000000, 0.000000000000000, 2.884252430000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0231774865338239, 0.0185127030082261, -0.0044815114976567 ] - [ 0.0190500260276219, -0.0228414547845655, -0.0039197514808441 ] - [ 0.0150506495474123, 0.0228308477609270, -0.0123381659381916 ] - [ -0.0278797476085075, -0.0019142009412849, 0.0109112560249637 ] - [ -0.0151623530159481, 0.0204914063138068, -0.0158178797031160 ] - [ 0.0037484380989859, -0.0066563988473160, 0.0290110593774774 ] - [ -0.0087769464527852, -0.0242094861418536, -0.0153904513160706 ] - [ -0.0183956717021906, 0.0228601314714830, -0.0062460909160641 ] - [ 0.0165508199105606, -0.0207216478906670, 0.0140243954944021 ] - [ -0.0130705576152689, 0.0232416668778404, -0.0137471976913636 ] - [ 0.0167190612625676, -0.0185430728766591, 0.0166321206942898 ] - [ 0.0294083071897627, -0.0036766191937687, -0.0046512298950454 ] - [ -0.0076199696908459, 0.0275660928468565, -0.0090579571134488 ] - [ 0.0191132787011193, 0.0196972444286645, -0.0121120245710941 ] - [ -0.0002881756117465, -0.0288947000830463, -0.0080630801761857 ] - [ 0.0116009682155913, -0.0234108378531734, -0.0147428018867942 ] - [ -0.0035845987806035, 0.0117586105754204, -0.0273657765999379 ] - [ -0.0264964442856994, 0.0138502009140959, 0.0024719172425481 ] - [ -0.0247957037743913, -0.0150785807620944, 0.0076032543383498 ] - [ -0.0280145442635040, -0.0098912081796045, 0.0041652503473264 ] - [ -0.0147920603412798, 0.0167340201737911, 0.0200291667246315 ] - [ 0.0028029104340033, -0.0090606378359735, -0.0284613516036094 ] - [ 0.0073089556101273, 0.0071247393607208, -0.0282102331952606 ] - [ -0.0035542704425328, -0.0262448529448783, 0.0140916590763136 ] - [ 0.0157220254059491, 0.0109682477259881, -0.0230762964740022 ] - [ 0.0109491548477682, 0.0276627361643027, -0.0038586313666601 ] - [ 0.0065042625524374, -0.0292830952014793, -0.0004414794106855 ] - [ -0.0155752076676813, -0.0197574250387463, -0.0163418806123078 ] - [ 0.0127803269308539, 0.0178460788620285, -0.0204494672984592 ] - [ 0.0070371064585557, 0.0189231204644566, 0.0221899672054426 ] - [ -0.0072894627424610, 0.0273776982656953, -0.0098653621625776 ] - [ 0.0135729504978201, 0.0173881858849423, 0.0203328799340973 ] - [ -0.0051114440733073, -0.0083942891734756, 0.0283444712202842 ] - 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