# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/040fa6da-ce63-4f6a-a572-5792e9793f1e/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 NaPO3 / P2_1/c (14) / materials id 558192](https://mdr.nims.go.jp/datasets/47ff16eb-a52a-4ad7-afbf-049f83f689c0) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.642655521932077, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 80 coordinates: [ 0.678373799999999, 0.822888179999998, 0.114586209999999 ] mass: 15.999400 reduced_to: 79nac: born_effective_charge: - # 1 (Na) - [ 1.098597051000000, 0.052253790000000, 0.015792940000000 ] - [ 0.096093570000000, 1.137274800000000, 0.067806460000000 ] - [ 0.080032029000000, -0.037067730000000, 1.101869078000000 ] - # 2 (Na) - [ 1.098597051000000, -0.052253790000000, 0.015792940000000 ] - [ -0.096093570000000, 1.137274800000000, -0.067806460000000 ] - [ 0.080032029000000, 0.037067730000000, 1.101869078000000 ] - # 3 (Na) - [ 1.183860881000000, -0.054674170000000, -0.013244800000000 ] - [ 0.044290730000000, 1.148513770000000, -0.019604000000000 ] - [ -0.096509801000000, -0.039157790000000, 1.092724708000000 ] - # 4 (Na) - [ 1.183860881000000, -0.054674170000000, -0.013244800000000 ] - [ 0.044290730000000, 1.148513770000000, -0.019604000000000 ] - [ -0.096509801000000, -0.039157790000000, 1.092724708000000 ] - # 5 (Na) - [ 1.098597051000000, 0.052253790000000, 0.015792940000000 ] - [ 0.096093570000000, 1.137274800000000, 0.067806460000000 ] - [ 0.080032029000000, -0.037067730000000, 1.101869078000000 ] - # 6 (Na) - [ 1.183860881000000, 0.054674170000000, -0.013244800000000 ] - [ -0.044290730000000, 1.148513770000000, 0.019604000000000 ] - [ -0.096509801000000, 0.039157790000000, 1.092724708000000 ] - # 7 (Na) - [ 1.183860881000000, 0.054674170000000, -0.013244800000000 ] - [ -0.044290730000000, 1.148513770000000, 0.019604000000000 ] - [ -0.096509801000000, 0.039157790000000, 1.092724708000000 ] - # 8 (Na) - [ 1.098597051000000, -0.052253790000000, 0.015792940000000 ] - [ -0.096093570000000, 1.137274800000000, -0.067806460000000 ] - [ 0.080032029000000, 0.037067730000000, 1.101869078000000 ] - # 9 (P) - [ 3.202031771000000, 0.472255340000000, -0.139471040000000 ] - [ -0.053734820000000, 3.114257040000000, 0.565388080000000 ] - [ -0.121033421000000, 0.191400490000000, 3.163028008000000 ] - # 10 (P) - [ 3.202031771000000, -0.472255340000000, -0.139471040000000 ] - [ 0.053734820000000, 3.114257040000000, -0.565388080000000 ] - [ -0.121033421000000, -0.191400490000000, 3.163028008000000 ] - # 11 (P) - [ 3.055428771000000, -0.181268270000000, 0.145187490000000 ] - [ -0.634222640000000, 3.164627960000000, -0.128802610000000 ] - [ 0.121018959000000, 0.400929650000000, 3.257259438000000 ] - # 12 (P) - [ 3.202031771000000, -0.472255340000000, -0.139471040000000 ] - [ 0.053734820000000, 3.114257040000000, -0.565388080000000 ] - [ -0.121033421000000, -0.191400490000000, 3.163028008000000 ] - # 13 (P) - [ 3.202031771000000, 0.472255340000000, -0.139471040000000 ] - [ -0.053734820000000, 3.114257040000000, 0.565388080000000 ] - [ -0.121033421000000, 0.191400490000000, 3.163028008000000 ] - # 14 (P) - [ 3.055428771000000, 0.181268270000000, 0.145187490000000 ] - [ 0.634222640000000, 3.164627960000000, 0.128802610000000 ] - [ 0.121018959000000, -0.400929650000000, 3.257259438000000 ] - # 15 (P) - [ 3.055428771000000, 0.181268270000000, 0.145187490000000 ] - [ 0.634222640000000, 3.164627960000000, 0.128802610000000 ] - [ 0.121018959000000, -0.400929650000000, 3.257259438000000 ] - # 16 (P) - [ 3.055428771000000, -0.181268270000000, 0.145187490000000 ] - [ -0.634222640000000, 3.164627960000000, -0.128802610000000 ] - [ 0.121018959000000, 0.400929650000000, 3.257259438000000 ] - # 17 (O) - [ -1.054857899000000, 0.013662680000000, -0.002823080000000 ] - [ -0.171710580000000, -1.433701670000000, -0.178244100000000 ] - [ -0.081716161000000, -0.282378410000000, -1.266923852000000 ] - # 18 (O) - [ -1.009451569000000, -0.278940370000000, 0.521959960000000 ] - [ -0.415119980000000, -1.579020590000000, 0.845789460000000 ] - [ 0.535274599000000, 0.685228970000000, -2.366483492000000 ] - # 19 (O) - [ -1.038612869000000, -0.007179950000000, 0.046637070000000 ] - [ -0.051916050000000, -1.190291240000000, -0.262979200000000 ] - [ 0.132828919000000, -0.294521610000000, -1.743601682000000 ] - # 20 (O) - [ -1.365299789000000, 0.343710250000000, 0.029739670000000 ] - [ 0.252458160000000, -1.482971030000000, -0.081171760000000 ] - [ -0.068868341000000, 0.070465990000000, -1.090066112000000 ] - # 21 (O) - [ -1.901041229000000, -0.230964080000000, -0.011808580000000 ] - [ -0.238863570000000, -1.140966390000000, 0.061899100000000 ] - [ 0.075184189000000, 0.076698030000000, -1.084384292000000 ] - # 22 (O) - [ -1.054857899000000, -0.013662680000000, -0.002823080000000 ] - [ 0.171710580000000, -1.433701670000000, 0.178244100000000 ] - [ -0.081716161000000, 0.282378410000000, -1.266923852000000 ] - # 23 (O) - [ -1.365299789000000, 0.343710250000000, 0.029739670000000 ] - [ 0.252458160000000, -1.482971030000000, -0.081171760000000 ] - [ -0.068868341000000, 0.070465990000000, -1.090066112000000 ] - # 24 (O) - [ -2.170655119000000, 0.786607570000000, -0.591969630000000 ] - [ 0.921611000000000, -1.737722650000000, 0.455094270000000 ] - [ -0.576210971000000, 0.360733610000000, -1.063421802000000 ] - # 25 (O) - [ -1.009451569000000, 0.278940370000000, 0.521959960000000 ] - [ 0.415119980000000, -1.579020590000000, -0.845789460000000 ] - [ 0.535274599000000, -0.685228970000000, -2.366483492000000 ] - # 26 (O) - [ -1.901041229000000, 0.230964080000000, -0.011808580000000 ] - [ 0.238863570000000, -1.140966390000000, -0.061899100000000 ] - [ 0.075184189000000, -0.076698030000000, -1.084384292000000 ] - # 27 (O) - [ -2.170655119000000, 0.786607570000000, -0.591969630000000 ] - [ 0.921611000000000, -1.737722650000000, 0.455094270000000 ] - [ -0.576210971000000, 0.360733610000000, -1.063421802000000 ] - # 28 (O) - [ -1.901041229000000, -0.230964080000000, -0.011808580000000 ] - [ -0.238863570000000, -1.140966390000000, 0.061899100000000 ] - [ 0.075184189000000, 0.076698030000000, -1.084384292000000 ] - # 29 (O) - [ -1.901041229000000, 0.230964080000000, -0.011808580000000 ] - [ 0.238863570000000, -1.140966390000000, -0.061899100000000 ] - [ 0.075184189000000, -0.076698030000000, -1.084384292000000 ] - # 30 (O) - [ -1.009451569000000, 0.278940370000000, 0.521959960000000 ] - [ 0.415119980000000, -1.579020590000000, -0.845789460000000 ] - [ 0.535274599000000, -0.685228970000000, -2.366483492000000 ] - # 31 (O) - [ -1.038612869000000, -0.007179950000000, 0.046637070000000 ] - [ -0.051916050000000, -1.190291240000000, -0.262979200000000 ] - [ 0.132828919000000, -0.294521610000000, -1.743601682000000 ] - # 32 (O) - [ -2.170655119000000, -0.786607570000000, -0.591969630000000 ] - [ -0.921611000000000, -1.737722650000000, -0.455094270000000 ] - [ -0.576210971000000, -0.360733610000000, -1.063421802000000 ] - # 33 (O) - [ -1.009451569000000, -0.278940370000000, 0.521959960000000 ] - [ -0.415119980000000, -1.579020590000000, 0.845789460000000 ] - [ 0.535274599000000, 0.685228970000000, -2.366483492000000 ] - # 34 (O) - [ -2.170655119000000, -0.786607570000000, -0.591969630000000 ] - [ -0.921611000000000, -1.737722650000000, -0.455094270000000 ] - [ -0.576210971000000, -0.360733610000000, -1.063421802000000 ] - # 35 (O) - [ -1.038612869000000, 0.007179950000000, 0.046637070000000 ] - [ 0.051916050000000, -1.190291240000000, 0.262979200000000 ] - [ 0.132828919000000, 0.294521610000000, -1.743601682000000 ] - # 36 (O) - [ -1.038612869000000, 0.007179950000000, 0.046637070000000 ] - [ 0.051916050000000, -1.190291240000000, 0.262979200000000 ] - [ 0.132828919000000, 0.294521610000000, -1.743601682000000 ] - # 37 (O) - [ -1.365299789000000, -0.343710250000000, 0.029739670000000 ] - [ -0.252458160000000, -1.482971030000000, 0.081171760000000 ] - [ -0.068868341000000, -0.070465990000000, -1.090066112000000 ] - # 38 (O) - [ -1.054857899000000, 0.013662680000000, -0.002823080000000 ] - [ -0.171710580000000, -1.433701670000000, -0.178244100000000 ] - [ -0.081716161000000, -0.282378410000000, -1.266923852000000 ] - # 39 (O) - [ -1.054857899000000, -0.013662680000000, -0.002823080000000 ] - [ 0.171710580000000, -1.433701670000000, 0.178244100000000 ] - [ -0.081716161000000, 0.282378410000000, -1.266923852000000 ] - # 40 (O) - [ -1.365299789000000, -0.343710250000000, 0.029739670000000 ] - [ -0.252458160000000, -1.482971030000000, 0.081171760000000 ] - [ -0.068868341000000, -0.070465990000000, -1.090066112000000 ] dielectric_constant: - [ 2.356467750000000, 0.000000000000000, -0.002078970000000 ] - [ 0.000000000000000, 2.365143640000000, 0.000000000000000 ] - [ -0.002078400000000, 0.000000000000000, 2.365567910000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0287840438976809, -0.0022996414367760, 0.0081357523412797 ] - [ 0.0093832103626946, 0.0116956833895473, 0.0259839633878454 ] - [ -0.0027619937163151, -0.0226524785834207, 0.0194739981703476 ] - [ -0.0266231951464319, 0.0029402285899853, -0.0135114964394635 ] - [ 0.0100546210464507, -0.0186193116099214, 0.0212656020555478 ] - [ 0.0036954976130998, 0.0020515882969956, 0.0297007454931893 ] - [ -0.0023860388103803, -0.0239533142766507, -0.0179037860230556 ] - [ 0.0114245813395739, 0.0110137502663043, -0.0254593056913762 ] - [ 0.0242615294700793, -0.0002572761822785, 0.0176440357270809 ] - [ 0.0118007617482393, 0.0008689660725501, 0.0275678602747121 ] - [ -0.0125679493895166, 0.0253499669167527, -0.0099712499448208 ] - [ 0.0136134075299233, -0.0121433521632957, -0.0238162577594048 ] - [ 0.0182460875204555, -0.0107708653969980, 0.0212383791470919 ] - [ 0.0033373327012888, -0.0194117881231776, -0.0226284045460958 ] - [ 0.0064908591026234, 0.0163988405826684, -0.0242682256387672 ] - [ -0.0198834151198508, -0.0041989063136847, -0.0220685067220369 ] - [ -0.0117948495828083, 0.0004387586028310, -0.0275805912592056 ] - [ 0.0247839156419033, 0.0157507718962987, 0.0061376469534982 ] - [ 0.0165687359980983, 0.0111636409199601, 0.0223796807134399 ] - [ 0.0170070872890518, 0.0226686796787650, -0.0098432689470581 ] - [ -0.0142438668771470, -0.0019405785944913, 0.0263314718750152 ] - [ -0.0067049874480681, -0.0276675368420352, 0.0094631151538949 ] - [ 0.0035413094198554, 0.0160568838948932, 0.0250925408673327 ] - [ 0.0095047034315363, 0.0244855495793353, 0.0144954639276035 ] - [ 0.0180053293159874, -0.0177192610444817, -0.0161813443279709 ] - [ -0.0056623754350978, 0.0065058426182548, -0.0287334563924792 ] - [ 0.0089022687490324, -0.0041225602510521, -0.0283505574565377 ] - [ -0.0151390222471497, -0.0229409455925034, -0.0120217727778438 ] - [ -0.0243295636652527, -0.0175423739995742, -0.0005809012975340 ] - [ 0.0224622080541780, -0.0185843232023893, 0.0070761670726430 ] - [ -0.0107571284139206, 0.0278763712657624, 0.0026818115779816 ] - [ -0.0023237507607757, 0.0208732320993265, 0.0214221465808037 ] - [ 0.0144553393063768, -0.0159152088043467, -0.0209224590871046 ] - [ -0.0283692950706739, -0.0075699333506839, -0.0061546085382615 ] - [ -0.0180382451933618, -0.0078168898374190, -0.0226609343058449 ] - [ -0.0063245139198060, 0.0012281835516986, -0.0293000356457380 ] - [ 0.0035196418557755, -0.0007749475992144, -0.0297827395889892 ] - [ 0.0275742916303728, 0.0026731444011624, 0.0115114178142264 ] - [ -0.0016525093407044, -0.0255607947538856, 0.0156177778326053 ] - [ -0.0252619596987547, 0.0065960012902486, 0.0147758640748192 ] - [ -0.0260518774041760, -0.0037431638638886, 0.0143975139522718 ] - [ -0.0190653683648761, -0.0231092019453880, 0.0015736945570403 ] - [ 0.0157727131755310, -0.0255173485033257, 0.0002940143572245 ] - [ -0.0096422037782676, 0.0229029687835670, 0.0168071986719179 ] - [ -0.0164322290996797, -0.0233599978578077, -0.0091810863681189 ] - [ 0.0233402072485428, -0.0134165699394861, 0.0132374611105735 ] - [ -0.0276711025877891, -0.0003199670894815, -0.0115848048165561 ] - [ -0.0048016425870961, -0.0230443441649712, -0.0185984523676607 ] - [ -0.0192950318432760, 0.0106298363293611, 0.0203643886669342 ] - [ -0.0054039470440575, 0.0228211767813187, 0.0187080529895770 ] - [ 0.0271381585234398, 0.0066498244087181, -0.0109224625103440 ] - [ 0.0129099297953323, 0.0265935521191109, 0.0051104499183264 ] - [ -0.0128878579929212, -0.0146822183074298, -0.0227669844715384 ] - [ -0.0171397162157004, -0.0034145764607929, -0.0243838224164846 ] - [ 0.0000841108132631, -0.0034909233710067, 0.0297960799332538 ] - [ -0.0000863734019338, -0.0180636057849461, 0.0239520079676319 ] - [ 0.0220386487024885, 0.0194425565818145, -0.0060236996049972 ] - [ 0.0123846731278959, 0.0205861876185155, 0.0179674358451742 ] - [ -0.0166607414135113, -0.0238935339429810, 0.0071776549978194 ] - [ 0.0290928559861714, 0.0057779175740144, 0.0044968209966357 ] - [ -0.0173611099797159, -0.0234675985051726, 0.0069183582353208 ] - [ -0.0088499694612423, -0.0071588016472184, 0.0277566136174941 ] - [ -0.0101899523385493, -0.0098463843422981, 0.0264426471201701 ] - [ 0.0210577835835276, -0.0085987118662341, -0.0195609791368122 ] - [ -0.0134813979048059, -0.0130877416846419, -0.0233872385742392 ] - [ -0.0072863174219164, 0.0290260034571313, -0.0020977849588741 ] - [ 0.0163810204239521, 0.0205861613591361, 0.0144177713383753 ] - [ 0.0293087570038737, 0.0061055105451754, -0.0019286015323642 ] - [ 0.0270264282296828, -0.0117482239355102, -0.0056170643139376 ] - [ -0.0046669046018495, -0.0262862194200803, 0.0136841028217647 ] - [ -0.0133563066305748, -0.0015738877635087, -0.0268166357043150 ] - [ 0.0138863425980868, -0.0263154713139116, -0.0038295507275994 ] - [ -0.0083874993334932, -0.0089137743894361, -0.0273896783673136 ] - [ -0.0017377919392657, 0.0283718418143120, 0.0095926363028879 ] - 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