# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/cd05d55c-b88d-4e3b-bb68-1d55fa9c936e/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 ThGeO4 / I4_1/amd (141) / materials id 4790](https://mdr.nims.go.jp/datasets/edbd6a68-7032-4ba7-bc28-8467006359c1) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ge # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Th # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 - symbol: Th # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.138182128754946, 0.153033071713911 ] # a* - [ 0.138182128754946, 0.000000000000000, 0.153033071713911 ] # b* - [ 0.138182128754946, 0.138182128754946, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.236825840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.236825840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.534535240000000 ] # c points: - symbol: O # 1 coordinates: [ 0.317459090000002, 0.500000000000000, 0.678814690000004 ] mass: 15.999400 reduced_to: 1 - 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symbol: Ge # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 18 - symbol: Th # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 22 - symbol: Th # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 22supercell: lattice: - [ 7.236825840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.236825840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.069070480000001 ] # c points: - symbol: O # 1 coordinates: [ 0.317459090000002, 0.500000000000000, 0.339407345000002 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.317459090000002, 0.500000000000000, 0.839407345000002 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.182540909999998, 0.464407345000002 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.182540909999998, 0.964407345000002 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.317459090000002, 0.214407345000002 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.317459090000002, 0.714407345000002 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.682540909999998, 0.500000000000000, 0.339407345000002 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.682540909999998, 0.500000000000000, 0.839407345000002 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.817459090000002, 0.410592654999998 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.817459090000002, 0.910592654999998 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.182540909999998, 0.500000000000000, 0.035592654999998 ] mass: 15.999400 reduced_to: 11 - 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symbol: O # 30 coordinates: [ 0.817459090000002, 0.500000000000000, 0.535592654999998 ] mass: 15.999400 reduced_to: 13 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.682540909999998, 0.160592654999998 ] mass: 15.999400 reduced_to: 15 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.682540909999998, 0.660592654999998 ] mass: 15.999400 reduced_to: 15 - symbol: Ge # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 35 - symbol: Ge # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 35 - symbol: Ge # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 35 - symbol: Ge # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 35 - symbol: Th # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 41 - symbol: Th # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 41 - symbol: Th # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 43 - symbol: Th # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 43 - symbol: Th # 45 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 41 - symbol: Th # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 41 - symbol: Th # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 43 - symbol: Th # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 43nac: born_effective_charge: - # 1 (O) - [ -3.400108471666668, 0.000000000000000, 0.369609890000000 ] - [ 0.000000000000000, -1.116793301666666, 0.000000000000000 ] - [ 0.308975570000000, 0.000000000000000, -2.441675716666667 ] - # 2 (O) - [ -1.116793301666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.400108471666668, -0.369609890000000 ] - [ 0.000000000000000, -0.308975570000000, -2.441675716666667 ] - # 3 (O) - [ -1.116793301666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.400108471666668, 0.369609890000000 ] - [ 0.000000000000000, 0.308975570000000, -2.441675716666667 ] - # 4 (O) - [ -3.400108471666668, 0.000000000000000, -0.369609890000000 ] - [ 0.000000000000000, -1.116793301666666, 0.000000000000000 ] - [ -0.308975570000000, 0.000000000000000, -2.441675716666667 ] - # 5 (O) - [ -1.116793301666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.400108471666668, -0.369609890000000 ] - [ 0.000000000000000, -0.308975570000000, -2.441675716666667 ] - # 6 (O) - [ -3.400108471666668, 0.000000000000000, 0.369609890000000 ] - [ 0.000000000000000, -1.116793301666666, 0.000000000000000 ] - [ 0.308975570000000, 0.000000000000000, -2.441675716666667 ] - # 7 (O) - [ -3.400108471666668, 0.000000000000000, -0.369609890000000 ] - [ 0.000000000000000, -1.116793301666666, 0.000000000000000 ] - [ -0.308975570000000, 0.000000000000000, -2.441675716666667 ] - # 8 (O) - [ -1.116793301666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.400108471666668, 0.369609890000000 ] - [ 0.000000000000000, 0.308975570000000, -2.441675716666667 ] - # 9 (Ge) - [ 3.157023108333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.157023108333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.269674623333334 ] - # 10 (Ge) - [ 3.157023108333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.157023108333333, 0.000000000000000 ] - 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[ 0.2995660900000000, 0.3208577700000000, 1.7809961100000000 ] - [ 0.3092621200000000, 0.1158734400000000, -0.2146566100000000 ] - [ 0.4304978600000000, 0.4037802500000000, -0.0262896500000000 ] - [ -0.1619382300000000, -0.1639692400000000, -0.8436100500000000 ] - [ 0.3109042900000000, -0.5834660200000000, 0.3072052400000000 ] - [ -0.4564205300000000, -0.1217479200000000, 0.2519113800000000 ] - [ -0.0627783700000000, 0.3396134800000000, -0.5045230200000000 ] - [ -0.0466792900000000, -0.0358973800000000, -0.4323981200000000 ] - [ -0.3664786800000000, -0.2325375000000000, 0.0621963900000000 ] - # 82 - [ -0.5170549000000001, 0.0033254200000000, 0.1857142400000000 ] - [ -0.0838047400000000, -0.0051767400000000, 0.0002156000000000 ] - [ -0.0614909000000000, 0.2840456000000000, -0.1168459900000000 ] - [ -0.0310671500000000, -0.0296574200000000, 0.0167415300000000 ] - [ -0.0305266900000000, 0.0834426500000000, -0.1834482100000000 ] - [ -0.1208930700000000, 0.2686688700000000, -0.3086935100000000 ] - [ 0.2094967200000000, -0.0368514600000000, -0.1832438500000000 ] - [ 0.8762244000000000, -0.0027604700000000, 0.4721934300000000 ] - [ 0.0141302200000000, 0.0744862500000000, -0.0983948500000000 ] - [ -0.0610968400000000, 0.3265590900000001, 0.5251293200000000 ] - [ 0.6970722400000000, -0.1335861100000000, -0.3098158900000000 ] - [ -0.0121780200000000, -0.1088576500000000, 0.0049887200000000 ] - [ 0.2771608500000000, 0.0176645500000000, -0.1825593200000000 ] - [ -0.4516616100000000, 0.1070859800000000, -0.0206158700000000 ] - [ 0.1303470900000000, 0.1130015500000000, 0.1167635600000000 ] - [ -0.1606649700000000, -0.1741361900000000, 0.4145661600000000 ] - [ -0.2348014900000000, 0.1906111300000000, -0.2118029100000000 ] - [ 0.0807355500000000, 0.1035629500000000, 0.0852131300000000 ] - [ -0.0631626400000000, -0.5209246800000000, -0.1004726900000000 ] - [ -0.1872581200000000, -0.5353291700000000, -0.3183825500000000 ] - [ -0.0328533800000000, -0.0282873700000000, -0.3364734700000000 ] - 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[ 0.0638771700000000, 0.2680634100000000, 0.4235602000000000 ] - [ -0.1153410400000000, 0.7266314600000000, 0.3223481200000000 ] - [ -1.0227725400000001, 0.4243405300000000, -0.6583004200000000 ] - [ -0.0117107600000000, -0.6400042900000000, 0.4795632100000000 ] - [ 0.4209014300000000, -0.2299061400000000, -0.1117660800000000 ] - [ 0.2504884600000000, 0.1474477300000000, -0.4021698400000000 ] - [ 0.5740146400000000, 0.4922210400000000, -0.5414412200000001 ] - [ -0.6905200600000000, 0.0711153000000000, -0.2285607700000000 ] - [ -0.0450174300000000, -0.0131821600000000, -0.3071103300000000 ] - [ 0.1435747500000000, -0.2052282000000000, 0.4483430200000000 ] - [ 0.0045220400000000, -0.4507211600000000, -0.4992451700000000 ] - # 83 - [ 0.0199747900000000, -0.0049260300000000, 0.1039325400000000 ] - [ 0.2812339600000000, 0.1107097400000000, -0.2463611000000000 ] - [ 0.0259994900000000, -0.5104830000000000, 0.0382946600000000 ] - [ -0.0209825800000000, -0.6879222600000000, -0.6007213300000001 ] - [ -0.0181187700000000, -0.9465386400000000, 0.5495210300000001 ] - [ 0.0981941200000000, 0.0311933000000000, -0.2492362300000000 ] - [ -0.3471703100000000, -0.0724824400000000, -0.0175914400000000 ] - [ -0.7778180000000000, 0.0887451200000000, -0.4719030600000000 ] - [ -0.0322965800000000, 0.4606957100000000, 0.0731698100000000 ] - [ -0.0211780000000000, -0.4878120900000000, -0.7163028500000000 ] - [ 1.0225684600000000, -0.0574436100000000, -0.6724614800000001 ] - [ -0.2172180200000000, -0.0778371300000000, 0.5589309400000000 ] - [ 0.3061867400000000, -0.0289219900000000, 0.4882852200000000 ] - [ 0.0540950900000000, -0.0229507900000000, -0.2774917200000000 ] - [ -0.1089974100000000, -0.3668561500000000, -0.1663884200000000 ] - [ -0.0447703100000000, -0.5194058400000000, 0.4216758100000000 ] - [ 0.3816785800000000, -0.0017725800000000, -0.2114112500000000 ] - [ -0.8036874700000000, 0.0535809800000000, 0.5266653600000000 ] - [ -0.0455269100000000, 0.5403374999999999, 0.2574380000000000 ] - [ 0.0507904700000000, 0.5985945400000000, 0.5964686900000000 ] - [ -0.0061472800000000, -0.8668533000000000, 0.9743141700000000 ] - [ -0.0182315900000000, 1.1331972900000000, -0.9245834999999999 ] - [ -0.8695305800000001, 0.1333263300000000, -0.5822094700000000 ] - [ 0.2134648700000000, -0.0436771600000000, -0.0760418500000000 ] - [ 0.0214718500000000, 0.3091879500000000, 0.1759109500000000 ] - [ -0.1055076300000000, -0.8986947300000000, -0.6449729900000000 ] - [ 0.1236354900000000, -0.0603171900000000, 0.2347969000000000 ] - [ -0.7221392600000001, 0.0155628600000000, 0.1865771600000000 ] - [ -0.0961694900000000, -0.1270629200000000, -0.0706951000000000 ] - [ 0.4062027300000000, -0.1352825200000000, 0.3762109900000000 ] - [ 0.0091660300000000, -0.1541720800000000, 0.2825278700000000 ] - [ -0.1904560500000000, 0.2983865300000000, -0.1432139000000000 ] - [ -0.4575480400000000, 1.1785878900000000, -1.3911187600000001 ] - [ 0.6869775500000000, -0.2578479800000000, 1.3655812500000000 ] - [ 0.6936349300000000, 0.6311087999999999, 1.0787386100000000 ] - [ 0.6184008400000000, 0.0106548200000000, -0.2408139700000000 ] - [ -0.7712728400000001, 0.5024615600000001, 0.1244899300000000 ] - [ -0.4430513100000000, -0.2392411600000000, -1.3707566000000000 ] - [ -0.1753568600000000, 0.2876829400000000, -0.0994354800000000 ] - [ 0.5068411400000000, 0.5056657900000000, 1.7031870400000000 ] - [ 0.4779459700000000, -0.0476696500000000, 0.0702656300000000 ] - [ -0.1266417000000000, -0.5336952600000000, -0.2872810900000000 ] - [ 0.3877315900000000, 0.0937092100000000, 0.0040685600000000 ] - [ 0.0883251400000000, 0.5233643499999999, 0.0029396300000000 ] - [ -0.0954117400000000, -0.1899380600000000, -0.1621231400000000 ] - [ 0.3350120200000000, 0.3787779000000000, -0.3728743800000000 ] - [ -0.5071705500000000, -0.3669341400000000, 0.3322989400000000 ] - [ 0.2128674100000000, -0.1787923800000000, -0.5303005599999999 ] - # 84 - [ 0.2098059800000000, -0.0380008400000000, -0.1514268900000000 ] - [ -0.6670031900000001, -0.0736505000000000, 0.2079421700000000 ] - [ 0.0064519000000000, 0.0145331200000000, 0.2361171900000000 ] - [ 0.0866060800000000, -0.3487937900000000, -0.4796257900000000 ] - [ 0.0132175500000000, 0.2310731700000000, 0.2501256600000000 ] - [ -0.0271716600000000, 0.4555981700000000, -0.6683050700000001 ] - [ 0.5006236700000000, -0.0811470000000000, 0.5539410600000000 ] - [ 0.3034379000000000, -0.1035564400000000, -0.1338571800000000 ] - [ 0.1431472400000000, 0.5109713800000000, 0.5137674100000000 ] - [ -0.0480324900000000, 0.1828469400000000, 0.2106503000000000 ] - [ -0.6189575700000000, -0.0822296500000000, 0.3081079200000000 ] - [ -0.1467789000000000, 0.0456590400000000, 0.2844740100000000 ] - [ -0.4822138300000000, -0.0940131000000000, -0.3231479500000000 ] - [ 0.2266358700000000, 0.0434778500000000, 0.2515491200000000 ] - [ 0.1674446200000000, -0.3069823500000000, 0.2603907700000000 ] - [ 0.0022713100000000, -0.3747157300000000, 0.2958950600000000 ] - [ 0.5770086099999999, -0.1107598700000000, -0.5117266499999999 ] - [ -0.7332081700000000, -0.0676215800000000, 0.4938422500000000 ] - 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[ 0.0010558700000000, -0.0161667600000000, -0.0216890700000000 ] - [ -0.1081374000000000, 0.2935872500000000, -0.1913144700000000 ] - [ -0.0640217200000000, 0.4878501100000000, 0.6118631200000000 ] - [ -0.1080192200000000, -0.2959220000000000, 0.3631990600000000 ] - [ -0.1099830700000000, 0.5838267199999999, -0.1967150600000000 ] - [ -0.6818635700000000, -0.1613547100000000, -0.5988970499999999 ] - [ 0.3846059100000000, -0.0358137400000000, 0.1847568200000000 ] - [ 0.0998760900000000, -0.0899628000000000, 0.1343357100000000 ] - [ 0.0161506300000000, -0.9322361300000001, -0.3978466800000000 ] - [ 0.1103464500000000, -0.0642753700000000, -0.1763429500000000 ] - [ -0.1042431500000000, 0.0821754400000000, -0.1357430900000000 ] - [ -0.1311967900000000, 0.0880998300000000, -0.2339538400000000 ] - [ -0.1536559800000000, -0.1009252600000000, 0.0826520200000000 ] - [ 0.0162182300000000, 0.5567991200000000, -0.3745605000000000 ] - [ 0.0616995100000000, 0.1884899200000000, -0.1864158000000000 ] - 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# 86 - [ -0.5663765200000000, -0.0290883800000000, 0.4112368900000000 ] - [ 0.0365392900000000, 0.2179929300000000, 0.0838810600000000 ] - [ -0.1393177600000000, 0.3486299400000000, 0.2746714400000000 ] - [ 0.0771721000000000, 0.1730503700000000, 0.0226736500000000 ] - [ 0.0272936600000000, -1.3361714700000000, 1.0452663600000001 ] - [ 0.0714989600000000, -0.8385516100000000, 0.5327044399999999 ] - [ 0.3950588200000000, 0.0198798000000000, 0.2356052300000000 ] - [ 0.3276132100000000, 0.1447133500000000, 0.4093927100000000 ] - [ 0.0141086600000000, -0.2982135700000000, -0.1185219400000000 ] - [ -0.0454954300000000, 0.7708566200000000, 0.5465836800000000 ] - [ 0.4257593400000000, -0.1056647600000000, -0.1668911600000000 ] - [ 0.0933326700000000, -0.0566590100000000, -0.2889696400000000 ] - [ -0.6628101100000000, 0.1169396900000000, -0.3882777500000000 ] - [ -0.1382626500000000, -0.1811280100000000, -0.2119811100000000 ] - [ 0.0725240700000000, 0.3039131500000000, 0.0644188400000000 ] - [ 0.0279826000000000, 0.3573126600000000, -0.1987756600000000 ] - 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[ 0.0609229400000000, 0.2952816900000000, 0.4222202100000000 ] - [ 0.2565934400000000, -0.0533500700000000, -0.2206541800000000 ] - # 107 - [ 0.9508226200000000, 0.0296776100000000, -0.6027858100000000 ] - [ 0.6508022299999999, 0.0891620600000000, -0.3056102600000000 ] - [ 0.1258259400000000, -0.0655388700000000, -0.0713526600000000 ] - [ -0.0644619300000000, 0.5592736200000000, 0.5287617600000000 ] - [ -0.0909272000000000, 0.1802715200000000, -0.4634732100000000 ] - [ -0.1430728900000000, -0.5110623800000000, 0.2218082600000000 ] - [ -0.9342590600000000, 0.0154108800000000, -0.5529925800000000 ] - [ -0.8649528500000000, -0.0058343000000000, -0.5235324600000000 ] - [ 0.0237802500000000, 0.0958365100000000, -0.0993646200000000 ] - [ 0.0667919500000000, 0.3769810400000000, -0.0009078200000000 ] - [ 0.6311149400000000, 0.0211296700000000, -0.4731700700000000 ] - [ 0.6164573900000001, -0.1077467800000000, -0.1314367800000000 ] - [ -0.5268884900000000, -0.0597527600000000, -0.6340554000000000 ] - 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