# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ae359bca-14df-4d5b-9d6a-88c625b1872a/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 Y2ReO5 / P4/n (85) / materials id 779456](https://mdr.nims.go.jp/datasets/074213f1-547e-45ce-8e63-1762e2a33306) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/n" number: 85 Hall_symbol: "P 4ab -1ab"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.446332640000000, 0.000000000000000, 0.000000000000000 ] # a - 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[ 0.287551881250000, 4.346002529374999, 0.163479480000000 ] - [ -0.503827260000000, -0.709767530000000, 4.054448851250000 ] - # 3 (Y) - [ 4.156841389375000, 0.340051458750000, -0.124763880000000 ] - [ 0.287551881250000, 4.346002529374999, -0.163479480000000 ] - [ 0.503827260000000, 0.709767530000000, 4.054448851250000 ] - # 4 (Y) - [ 4.346002529374999, -0.287551881250000, -0.163479480000000 ] - [ -0.340051458750000, 4.156841389375000, 0.124763880000000 ] - [ 0.709767530000000, -0.503827260000000, 4.054448851250000 ] - # 5 (Y) - [ 4.346002529374999, -0.287551881250000, -0.163479480000000 ] - [ -0.340051458750000, 4.156841389375000, 0.124763880000000 ] - [ 0.709767530000000, -0.503827260000000, 4.054448851250000 ] - # 6 (Y) - [ 4.156841389375000, 0.340051458750000, -0.124763880000000 ] - [ 0.287551881250000, 4.346002529374999, -0.163479480000000 ] - [ 0.503827260000000, 0.709767530000000, 4.054448851250000 ] - # 7 (Y) - [ 4.156841389375000, 0.340051458750000, 0.124763880000000 ] - [ 0.287551881250000, 4.346002529374999, 0.163479480000000 ] - 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# 13 (O) - [ -3.104724450625000, -0.556320451250000, 0.259444910000000 ] - [ -0.514628988750000, -2.442050570625000, 0.176633830000000 ] - [ 1.212889760000000, 0.795189490000000, -1.384384378750000 ] - # 14 (O) - [ -3.225104390624999, 0.602817628750000, -0.707752320000000 ] - [ 0.608490481250000, -2.335885070625000, 0.240503810000000 ] - [ -0.415690400000000, 0.094441690000000, -1.427487528750000 ] - # 15 (O) - [ -2.442050570625000, 0.514628988750000, 0.176633830000000 ] - [ 0.556320451250000, -3.104724450625000, -0.259444910000000 ] - [ 0.795189490000000, -1.212889760000000, -1.384384378750000 ] - # 16 (O) - [ -2.335885070625000, -0.608490481250000, -0.240503810000000 ] - [ -0.602817628750000, -3.225104390625000, -0.707752320000000 ] - [ -0.094441690000000, -0.415690400000000, -1.427487528750000 ] - # 17 (O) - [ -2.705617700625000, 0.109209528750000, 0.000000000000000 ] - [ -0.109209528750000, -2.705617700625001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.479053108750000 ] - # 18 (O) - [ -2.801903770625000, -0.220787251250000, 0.000000000000000 ] - [ 0.220787251250000, -2.801903770625000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.861856278750000 ] - # 19 (O) - [ -2.335885070625000, -0.608490481250000, 0.240503810000000 ] - [ -0.602817628750000, -3.225104390625000, 0.707752320000000 ] - [ 0.094441690000000, 0.415690400000000, -1.427487528750000 ] - # 20 (O) - [ -2.442050570625000, 0.514628988750000, -0.176633830000000 ] - [ 0.556320451250000, -3.104724450625000, 0.259444910000000 ] - [ -0.795189490000000, 1.212889760000000, -1.384384378750000 ] - # 21 (O) - [ -3.225104390624999, 0.602817628750000, 0.707752320000000 ] - [ 0.608490481250000, -2.335885070625000, -0.240503810000000 ] - [ 0.415690400000000, -0.094441690000000, -1.427487528750000 ] - # 22 (O) - [ -3.104724450625000, -0.556320451250000, -0.259444910000000 ] - [ -0.514628988750000, -2.442050570625000, -0.176633830000000 ] - [ -1.212889760000000, -0.795189490000000, -1.384384378750000 ] - # 23 (O) - [ -3.104724450625000, -0.556320451250000, -0.259444910000000 ] - [ -0.514628988750000, -2.442050570625000, -0.176633830000000 ] - [ -1.212889760000000, -0.795189490000000, -1.384384378750000 ] - # 24 (O) - [ -3.225104390624999, 0.602817628750000, 0.707752320000000 ] - [ 0.608490481250000, -2.335885070625000, -0.240503810000000 ] - [ 0.415690400000000, -0.094441690000000, -1.427487528750000 ] - # 25 (O) - [ -2.442050570625000, 0.514628988750000, -0.176633830000000 ] - [ 0.556320451250000, -3.104724450625000, 0.259444910000000 ] - [ -0.795189490000000, 1.212889760000000, -1.384384378750000 ] - # 26 (O) - [ -2.335885070625000, -0.608490481250000, 0.240503810000000 ] - [ -0.602817628750000, -3.225104390625000, 0.707752320000000 ] - [ 0.094441690000000, 0.415690400000000, -1.427487528750000 ] - # 27 (O) - [ -2.705617700625000, 0.109209528750000, 0.000000000000000 ] - [ -0.109209528750000, -2.705617700625001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.479053108750000 ] - # 28 (O) - [ -2.801903770625000, -0.220787251250000, 0.000000000000000 ] - [ 0.220787251250000, -2.801903770625000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.861856278750000 ] - # 29 (O) - [ -2.335885070625000, -0.608490481250000, -0.240503810000000 ] - [ -0.602817628750000, -3.225104390625000, -0.707752320000000 ] - [ -0.094441690000000, -0.415690400000000, -1.427487528750000 ] - # 30 (O) - [ -2.442050570625000, 0.514628988750000, 0.176633830000000 ] - [ 0.556320451250000, -3.104724450625000, -0.259444910000000 ] - [ 0.795189490000000, -1.212889760000000, -1.384384378750000 ] - # 31 (O) - [ -3.225104390624999, 0.602817628750000, -0.707752320000000 ] - [ 0.608490481250000, -2.335885070625000, 0.240503810000000 ] - [ -0.415690400000000, 0.094441690000000, -1.427487528750000 ] - # 32 (O) - [ -3.104724450625000, -0.556320451250000, 0.259444910000000 ] - [ -0.514628988750000, -2.442050570625000, 0.176633830000000 ] - [ 1.212889760000000, 0.795189490000000, -1.384384378750000 ] dielectric_constant: - [ 5.740122839999999, -0.000044630000000, 0.000000000000000 ] - [ 0.000044630000000, 5.740122839999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.134331090000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0064744601441685, -0.0100311930276660, -0.0275219282079450 ] - [ -0.0173501396034613, 0.0222662620273397, -0.0101580623679053 ] - [ -0.0062686100936327, 0.0227788295533592, 0.0184886303352362 ] - [ -0.0069443664972755, -0.0200420042858586, -0.0212154151068779 ] - [ -0.0071276571058707, 0.0144980154674528, -0.0252785294605250 ] - [ -0.0020420879819316, -0.0286478141467724, -0.0086679075494632 ] - [ 0.0296103943021161, -0.0038514467897750, 0.0028967062154695 ] - [ -0.0246589805810164, -0.0156984102109319, 0.0067449680172975 ] - [ -0.0080228116921211, 0.0289040922507927, 0.0004335247518079 ] - [ -0.0138211233415479, 0.0182057211696502, 0.0194300866254032 ] - [ 0.0094010595266364, 0.0206030088714662, -0.0196757745773559 ] - [ -0.0296339777991210, -0.0031682107122646, 0.0034336279186738 ] - [ -0.0001199698065733, -0.0062115882715376, -0.0293496469891958 ] - [ 0.0160655663493009, -0.0073114749036298, -0.0242577804551406 ] - [ -0.0081356747947226, -0.0194850126001681, 0.0213106799423624 ] - [ 0.0060084197105012, 0.0072162871698708, -0.0284925269511923 ] - [ -0.0229294557844103, -0.0140505609613425, 0.0132974356212908 ] - [ 0.0177902898605643, 0.0099410493585508, 0.0220154746559768 ] - [ 0.0187217365403919, 0.0214581329243069, 0.0094363717770620 ] - [ 0.0236056163417025, -0.0083055287762367, -0.0165466935934480 ] - [ 0.0106171076950048, -0.0160893338470953, -0.0229871781771792 ] - [ 0.0204793890152838, 0.0078765566023489, -0.0204586040982924 ] - [ -0.0286492017563151, 0.0078361756694827, 0.0042210886750881 ] - [ 0.0259095094160487, 0.0001904130661858, -0.0151215430655706 ] - [ -0.0270444723040178, 0.0128533624218103, -0.0018405412928837 ] - [ -0.0185888896552331, -0.0141268787980010, -0.0188383777648756 ] - [ -0.0251646639682345, -0.0072535420179239, 0.0146330384937666 ] - [ -0.0063042344331359, -0.0291042978254186, -0.0036326954594895 ] - 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[ 0.0251474990793679, -0.0162693171819361, 0.0017066366006709 ] - [ 0.0208759913184338, -0.0081522140594961, -0.0199432793793005 ] - [ 0.0169996808370512, -0.0022840162062798, -0.0246128852719027 ] - [ -0.0090355251549897, 0.0244818403798368, 0.0147986072584463 ] - [ -0.0052699272860438, -0.0287935172125015, -0.0065697209174507 ] - # 2 - [ -0.0265640237818164, -0.0049718142459950, 0.0130243504107657 ] - [ 0.0122198374038944, -0.0143961977378864, -0.0233114792433698 ] - [ -0.0012365609185075, -0.0239755771631508, 0.0179900699495200 ] - [ -0.0253944765665967, 0.0134305164110990, -0.0086453333561969 ] - [ 0.0117655288549549, -0.0051797048619683, -0.0271061429994407 ] - [ 0.0289962124093184, -0.0012216008361163, 0.0075978521511602 ] - [ -0.0200511499681800, 0.0223101399985129, -0.0004572069556649 ] - [ 0.0136173002421937, -0.0267165822419764, 0.0008907117500406 ] - [ 0.0175286934063134, -0.0207938840353013, 0.0126633050264892 ] - [ 0.0234951980260928, -0.0013764221601046, 0.0186032559449107 ] - [ 0.0180621546379200, -0.0239517630385288, 0.0002676138674107 ] - [ 0.0213300756064756, -0.0198177817723215, 0.0072307261216751 ] - [ 0.0082515168067994, 0.0240101338119476, -0.0159820507044459 ] - [ -0.0210268788378420, -0.0209773174114902, -0.0042216727201789 ] - [ -0.0058995285438815, -0.0203320622909620, 0.0212556535057468 ] - [ 0.0184134209951268, -0.0201194351056925, -0.0124961697445278 ] - [ 0.0088219984708650, 0.0133929190767485, 0.0253535414012268 ] - [ 0.0058588783802692, 0.0061290491093186, 0.0287768709407533 ] - [ -0.0246179535077547, -0.0094619380984346, -0.0142978352386444 ] - [ -0.0162571268717256, 0.0119161274253713, -0.0222196249531564 ] - [ 0.0237608813235622, 0.0137505773578280, 0.0120971955863325 ] - [ -0.0169986008305712, 0.0178435121669167, 0.0171072102737998 ] - [ 0.0283161376061447, -0.0056126598990245, -0.0081666639411550 ] - [ -0.0276197404983701, 0.0100000764190796, 0.0060949492545274 ] - [ -0.0181293963022559, -0.0105758353893308, 0.0214354075196514 ] - [ 0.0034060314558469, 0.0166589095816392, 0.0247159802814404 ] - 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[ 0.0161307194878181, 0.0208031522423498, 0.0143884935134621 ] - [ 0.0029943755534920, 0.0278408998795094, -0.0107665226022047 ] - [ -0.0008227003559466, -0.0241028242498177, 0.0178431226893368 ] - [ 0.0055550432647892, -0.0285544533585723, -0.0073338044505863 ] - [ -0.0001003561162112, 0.0277575546783522, 0.0113801619904212 ] - [ 0.0049248155597940, -0.0086802777701155, -0.0282913232199494 ] - [ -0.0142668036639793, -0.0105627224454324, -0.0241844414397816 ] - [ 0.0169274277796635, -0.0243080862544364, 0.0047517503523604 ] - # 3 - [ 0.0101342726993720, -0.0122464603937461, -0.0254424983969572 ] - [ 0.0168005905500396, 0.0228268373300716, -0.0098323778749786 ] - [ 0.0108121163954543, -0.0036451461460178, 0.0277454689746870 ] - [ 0.0268674404903651, 0.0127064808633913, 0.0040848482915479 ] - [ -0.0070192229300151, 0.0291657420877646, -0.0002999965478922 ] - [ 0.0066912495942132, 0.0129485252397792, 0.0262214201175822 ] - [ -0.0217572639013918, -0.0083261357527295, -0.0189022996207423 ] - 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[ -0.1441617800000000, 0.4212244900000000, 0.1097812000000000 ] - [ 0.0589364800000000, -0.1826541600000000, 0.5106391200000000 ] - [ 0.0890454000000000, -0.1469886100000000, 0.4387124000000000 ] - [ 0.0074330000000000, -0.1301776300000000, 0.5331763800000000 ] - [ -0.1173889000000000, 0.0932050900000000, -0.4879345600000000 ] - [ 0.0757120800000000, -0.1742874400000000, -0.2298179800000000 ] - [ 0.0505129300000000, 0.0204393400000000, -0.2755253200000000 ] - [ 0.3674444800000000, 0.0306012700000000, 0.3597443800000000 ] - [ -0.0648505900000000, 0.2300682600000000, -0.4281984200000000 ] - [ -0.2964152500000000, 0.2485628000000000, -0.0386773700000000 ] - [ -0.1793210400000000, 0.2585067900000000, -0.3206513600000000 ] - [ 0.0062265800000000, 0.1268930200000000, -0.0112353000000000 ] - [ -0.3106356700000000, -0.1706564500000000, -0.0944528100000000 ] - [ 0.3642250800000000, 0.0568903700000000, 0.1774527200000000 ] - [ -0.5205390000000001, -0.4417505400000000, -0.6162781300000000 ] - [ -0.7214534400000000, 0.6761441899999999, 0.2386165700000000 ] - 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# 102 - [ 0.2201375200000000, -0.0858234500000000, 0.2158118900000000 ] - [ 0.1175416700000000, 0.1288948600000000, -0.2802395200000000 ] - [ 0.2894357000000000, -0.5252206300000000, -0.0381974700000000 ] - [ 0.3384390200000000, 0.1006003800000000, -0.2372399400000000 ] - [ -0.2534383400000000, 0.4524147000000000, 0.2601244700000001 ] - [ 0.2201510700000000, -0.2276166800000000, 0.0797249000000000 ] - [ 0.3656438000000000, 0.3108268300000000, -0.0590929300000000 ] - [ -0.3446860000000000, -0.3345896300000000, 0.0470461100000000 ] - [ -0.0567777300000000, 0.0752071200000000, 0.1799911600000000 ] - [ -0.3823990300000000, -0.2401005000000000, -0.0390900700000000 ] - [ 0.2226648400000000, 0.0484987200000000, -0.2489989900000000 ] - [ -0.0465187900000000, 0.3541994900000000, -0.2398508200000000 ] - [ 0.0301831200000000, -0.1520713500000000, -0.2064504100000000 ] - [ 0.2322475500000000, -0.3369758900000000, 0.2470377600000000 ] - [ -0.1883021300000000, 0.2768592200000000, -0.0941620200000000 ] - 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