# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ad6c6f76-3012-4cd8-99da-322f6a97bc48/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 BaPS3 / P2_1/c (14) / materials id 11006](https://mdr.nims.go.jp/datasets/378e0523-8e0d-40f0-9a8f-79ba58b7ddc5) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.680938850013558, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Ba # 20 coordinates: [ 0.793309080000005, 0.404380220000001, 0.751826029999996 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.149679561877440, 0.000000000000000, 0.097746270272706 ] # a* - [ 0.000000000000000, 0.131505064189667, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.100847376190582 ] # c*unit_cell: lattice: - [ 6.680938850013558, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.604269890000000, 0.000000000000000 ] # b - [ -6.475496727596883, 0.000000000000000, 9.915974393921676 ] # c points: - symbol: P # 1 coordinates: [ 0.108787350000003, 0.114314710000000, 0.061769330000001 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.891212649999997, 0.614314710000000, 0.438230669999999 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.891212649999997, 0.885685290000000, 0.938230669999999 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.108787350000003, 0.385685290000000, 0.561769330000001 ] mass: 30.973762 reduced_to: 4 - 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symbol: Ba # 72 coordinates: [ 0.603345459999997, 0.797809889999999, 0.248173970000004 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.103345459999998, 0.452190110000000, 0.748173970000004 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.603345459999997, 0.452190110000000, 0.748173970000004 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.103345459999998, 0.952190110000001, 0.748173970000004 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.603345459999997, 0.952190110000001, 0.748173970000004 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.396654540000002, 0.202190110000001, 0.751826029999996 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.896654540000003, 0.202190110000001, 0.751826029999996 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.396654540000002, 0.702190110000001, 0.751826029999996 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.896654540000003, 0.702190110000001, 0.751826029999996 ] mass: 137.327000 reduced_to: 77nac: born_effective_charge: - # 1 (P) - [ 2.133182710000000, -0.262943870000000, -0.328397030000000 ] - [ -0.363137800000000, 1.660681240000000, -0.473143630000000 ] - [ -0.319122252000000, -0.413555040000000, 2.000716380000000 ] - # 2 (P) - [ 2.133182710000000, 0.262943870000000, -0.328397030000000 ] - [ 0.363137800000000, 1.660681240000000, 0.473143630000000 ] - [ -0.319122252000000, 0.413555040000000, 2.000716380000000 ] - # 3 (P) - [ 2.133182710000000, -0.262943870000000, -0.328397030000000 ] - [ -0.363137800000000, 1.660681240000000, -0.473143630000000 ] - [ -0.319122252000000, -0.413555040000000, 2.000716380000000 ] - # 4 (P) - [ 2.133182710000000, 0.262943870000000, -0.328397030000000 ] - [ 0.363137800000000, 1.660681240000000, 0.473143630000000 ] - [ -0.319122252000000, 0.413555040000000, 2.000716380000000 ] - # 5 (S) - [ -1.394268780000000, 0.066852800000000, -0.069186350000000 ] - [ 0.094998140000000, -1.219471360000000, -0.230993020000000 ] - [ -0.115639122000000, -0.435770540000000, -2.037549470000000 ] - # 6 (S) - [ -1.394268780000000, -0.066852800000000, -0.069186350000000 ] - [ -0.094998140000000, -1.219471360000000, 0.230993020000000 ] - [ -0.115639122000000, 0.435770540000000, -2.037549470000000 ] - # 7 (S) - [ -1.394268780000000, 0.066852800000000, -0.069186350000000 ] - [ 0.094998140000000, -1.219471360000000, -0.230993020000000 ] - [ -0.115639122000000, -0.435770540000000, -2.037549470000000 ] - # 8 (S) - [ -1.394268780000000, -0.066852800000000, -0.069186350000000 ] - [ -0.094998140000000, -1.219471360000000, 0.230993020000000 ] - [ -0.115639122000000, 0.435770540000000, -2.037549470000000 ] - # 9 (S) - [ -1.931302770000000, 0.121209960000000, 0.265640660000000 ] - [ 0.199752690000000, -1.119293760000000, -0.060879920000000 ] - [ 0.165919018000000, 0.020596020000000, -1.514510100000000 ] - # 10 (S) - [ -1.931302770000000, -0.121209960000000, 0.265640660000000 ] - [ -0.199752690000000, -1.119293760000000, 0.060879920000000 ] - [ 0.165919018000000, -0.020596020000000, -1.514510100000000 ] - # 11 (S) - [ -1.931302770000000, 0.121209960000000, 0.265640660000000 ] - [ 0.199752690000000, -1.119293760000000, -0.060879920000000 ] - [ 0.165919018000000, 0.020596020000000, -1.514510100000000 ] - # 12 (S) - [ -1.931302770000000, -0.121209960000000, 0.265640660000000 ] - [ -0.199752690000000, -1.119293760000000, 0.060879920000000 ] - [ 0.165919018000000, -0.020596020000000, -1.514510100000000 ] - # 13 (S) - [ -1.543135100000000, -0.498550630000000, 0.261668830000000 ] - [ -0.536627780000000, -1.786341320000000, 0.017091390000000 ] - [ 0.276290598000000, 0.006647020000000, -1.238316950000000 ] - # 14 (S) - [ -1.543135100000000, 0.498550630000000, 0.261668830000000 ] - [ 0.536627780000000, -1.786341320000000, -0.017091390000000 ] - [ 0.276290598000000, -0.006647020000000, -1.238316950000000 ] - # 15 (S) - [ -1.543135100000000, -0.498550630000000, 0.261668830000000 ] - [ -0.536627780000000, -1.786341320000000, 0.017091390000000 ] - [ 0.276290598000000, 0.006647020000000, -1.238316950000000 ] - # 16 (S) - [ -1.543135100000000, 0.498550630000000, 0.261668830000000 ] - [ 0.536627780000000, -1.786341320000000, -0.017091390000000 ] - [ 0.276290598000000, -0.006647020000000, -1.238316950000000 ] - # 17 (Ba) - [ 2.735523940000000, -0.117794820000000, -0.129726110000000 ] - [ -0.136731460000000, 2.464425200000000, 0.202310660000000 ] - [ -0.007448242000000, 0.324316030000000, 2.789660140000000 ] - # 18 (Ba) - [ 2.735523940000000, 0.117794820000000, -0.129726110000000 ] - [ 0.136731460000000, 2.464425200000000, -0.202310660000000 ] - [ -0.007448242000000, -0.324316030000000, 2.789660140000000 ] - # 19 (Ba) - [ 2.735523940000000, -0.117794820000000, -0.129726110000000 ] - [ -0.136731460000000, 2.464425200000000, 0.202310660000000 ] - [ -0.007448242000000, 0.324316030000000, 2.789660140000000 ] - # 20 (Ba) - [ 2.735523940000000, 0.117794820000000, -0.129726110000000 ] - [ 0.136731460000000, 2.464425200000000, -0.202310660000000 ] - [ -0.007448242000000, -0.324316030000000, 2.789660140000000 ] dielectric_constant: - [ 5.278451080000000, 0.000000000000000, -0.162352090000000 ] - [ 0.000000000000000, 4.977964730000000, 0.000000000000000 ] - [ -0.162356430000000, 0.000000000000000, 5.294884340000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0093471948491561, 0.0170501890638909, 0.0228455904134142 ] - [ 0.0193107552385367, -0.0222034417144947, 0.0058396839082577 ] - [ 0.0225154646724263, -0.0140847284151307, 0.0139525723813472 ] - [ -0.0032065066427237, -0.0243964466582514, 0.0171619260457928 ] - [ 0.0043293695728564, -0.0219575669462849, 0.0199780332590834 ] - [ -0.0180957039156605, -0.0037210482399301, -0.0236368208478395 ] - [ -0.0184035603762459, 0.0236067873761434, -0.0020071261184656 ] - [ -0.0051214784705660, 0.0235705255164963, 0.0178381833478560 ] - [ -0.0250312798557524, 0.0025727541151080, 0.0163345022895158 ] - [ -0.0229523798184785, 0.0146656956206645, 0.0125740062283395 ] - [ 0.0027090821014712, 0.0071840740046832, -0.0290008612779470 ] - [ -0.0078222761015153, -0.0023067702748299, 0.0288702408630552 ] - 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[ -0.2064929600000000, -0.2965242600000000, 0.8538320300000000 ] - [ 0.4822407200000000, -0.4281084500000000, 0.3480737300000000 ] - [ -0.2645573400000000, -0.4180292500000000, 0.1785238900000000 ] - [ -0.0486420400000000, 0.0535111600000000, -0.9336206000000000 ] - [ -0.1619026700000000, -0.9772526200000000, -0.8799561400000001 ] - [ 0.3704602800000000, 0.4177901400000000, 0.1410413700000000 ] - [ -0.8747053100000000, -0.1523424600000000, -0.3312312600000000 ] - [ 0.5773235299999999, 0.1891311200000000, 0.9944367300000000 ] - [ -0.1428371200000000, -0.1319969300000000, 0.6656151699999999 ] - [ 0.2270919000000000, 0.1095508900000000, -0.5048176900000000 ] - [ -0.1934509300000000, -0.0117263000000000, 0.0447412600000000 ] - [ 1.2650775900000000, 0.0147754100000000, -0.6154176600000000 ] - [ 0.1966178600000000, -0.3544322500000000, -0.9690216500000000 ] - [ 0.3571067200000000, 0.1973670200000000, 0.4423905000000000 ] - [ -0.4772819599999999, 0.7354387800000000, -0.2141482400000000 ] - [ -0.1719776200000000, -0.5575482500000000, -0.5973060600000001 ] - 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# 83 - [ -0.5749054299999999, 0.2430630000000000, -0.7140048300000000 ] - [ 0.7058678700000001, 0.3723402600000000, 0.7696024500000000 ] - [ -0.8708210100000000, 0.0099636100000000, -0.0409549500000000 ] - [ 0.1206061300000000, -0.1344159000000000, 0.6957241600000000 ] - [ 0.0471934300000000, 0.4109280700000000, 1.0518051099999999 ] - [ 0.5579680200000000, 0.0407469900000000, -0.0213058900000000 ] - [ -0.3412163300000000, -0.4332825500000000, -0.1113196000000000 ] - [ -0.2380959100000000, 0.5367429600000000, -0.5928783800000000 ] - [ 0.2779934800000000, -0.2907975800000000, -0.5857115900000001 ] - [ 0.7303999200000000, 0.0782037300000000, 0.1241618600000000 ] - [ -0.5358535000000000, -0.4296885200000000, -0.1345208000000000 ] - [ -0.5736512200000000, 0.1712158200000000, 0.6710478800000000 ] - [ 0.1125910100000000, -0.7007751100000000, -0.5902751400000000 ] - [ 0.4963736000000000, 0.2565923000000000, 0.6307782900000000 ] - [ 0.3040513100000000, -0.8018242900000000, -0.1842223600000000 ] - 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[ -0.0403811100000000, 0.0029282800000000, -0.1271768900000000 ] - [ -0.1380383300000000, -0.1260491300000000, -0.1124558200000000 ] - # 84 - [ 0.4976618400000000, -0.7491157399999999, -0.2527473400000000 ] - [ 0.0575494700000000, -0.3226033100000000, 0.8130455700000000 ] - [ -0.8940690600000000, 0.2493026100000000, 0.3883600500000000 ] - [ -0.0742136100000000, -0.1788151100000000, -0.6535075800000000 ] - [ -0.5013567999999999, 0.3143107300000000, -0.1596217400000000 ] - [ -0.9294218600000000, 0.7473593500000000, 0.3356231100000000 ] - [ 0.1361531800000000, 0.3036147400000000, -0.8329235800000000 ] - [ -1.0255705600000000, -0.4295650800000000, -0.0117889700000000 ] - [ -0.6109652100000000, 0.7291159100000001, -0.4278432100000000 ] - [ -0.3575323100000000, 0.0755804700000000, -0.4792470200000000 ] - [ -0.4223012500000000, 0.1697939100000000, -0.4622784900000000 ] - [ -0.0792321700000000, -0.5862081800000000, 0.8184276100000000 ] - [ 0.1403362600000000, -0.8185832200000001, 0.2657705100000000 ] - 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