# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/de0bc728-6d42-443b-ad80-e58bf18b1670/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 KBiO3 / Pn-3 (201) / materials id 29799](https://mdr.nims.go.jp/datasets/1f7f6702-c717-4376-b561-e705cbd9c6d2) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pn-3" number: 201 Hall_symbol: "P 2 2 3 -1n"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, 1 ]primitive_cell: lattice: - [ 10.098158670000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Bi # 60 coordinates: [ 0.840369529999997, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 60nac: born_effective_charge: - # 1 (O) - [ -3.218622118666667, 0.061421040000000, -0.730589540000000 ] - [ 0.054909090000000, -1.314198308666667, -0.031344400000000 ] - [ -0.815226720000000, 0.003653600000000, -1.814464578666665 ] - # 2 (O) - [ -3.218622118666667, -0.061421040000000, 0.730589540000000 ] - [ -0.054909090000000, -1.314198308666667, -0.031344400000000 ] - [ 0.815226720000000, 0.003653600000000, -1.814464578666665 ] - # 3 (O) - [ -3.218622118666667, -0.061421040000000, -0.730589540000000 ] - [ -0.054909090000000, -1.314198308666667, 0.031344400000000 ] - [ -0.815226720000000, -0.003653600000000, -1.814464578666665 ] - # 4 (O) - [ -1.314198308666667, -0.031344400000000, -0.054909090000000 ] - [ 0.003653600000000, -1.814464578666665, 0.815226720000000 ] - [ -0.061421040000000, 0.730589540000000, -3.218622118666667 ] - # 5 (O) - [ -1.814464578666666, -0.815226720000000, -0.003653600000000 ] - [ -0.730589540000000, -3.218622118666667, -0.061421040000000 ] - [ 0.031344400000000, -0.054909090000000, -1.314198308666667 ] - # 6 (O) - [ -1.814464578666666, 0.815226720000000, 0.003653600000000 ] - [ 0.730589540000000, -3.218622118666667, -0.061421040000000 ] - [ -0.031344400000000, -0.054909090000000, -1.314198308666667 ] - # 7 (O) - [ -1.314198308666667, -0.031344400000000, 0.054909090000000 ] - [ 0.003653600000000, -1.814464578666665, -0.815226720000000 ] - [ 0.061421040000000, -0.730589540000000, -3.218622118666667 ] - # 8 (O) - [ -1.814464578666666, -0.815226720000000, 0.003653600000000 ] - [ -0.730589540000000, -3.218622118666667, 0.061421040000000 ] - [ -0.031344400000000, 0.054909090000000, -1.314198308666667 ] - # 9 (O) - [ -1.314198308666667, 0.031344400000000, -0.054909090000000 ] - [ -0.003653600000000, -1.814464578666665, -0.815226720000000 ] - [ -0.061421040000000, -0.730589540000000, -3.218622118666667 ] - # 10 (O) - [ -1.314198308666667, 0.031344400000000, 0.054909090000000 ] - [ -0.003653600000000, -1.814464578666665, 0.815226720000000 ] - [ 0.061421040000000, 0.730589540000000, -3.218622118666667 ] - # 11 (O) - [ -1.814464578666666, 0.815226720000000, -0.003653600000000 ] - [ 0.730589540000000, -3.218622118666667, 0.061421040000000 ] - [ 0.031344400000000, 0.054909090000000, -1.314198308666667 ] - # 12 (O) - [ -3.218622118666667, 0.061421040000000, 0.730589540000000 ] - [ 0.054909090000000, -1.314198308666667, 0.031344400000000 ] - [ 0.815226720000000, -0.003653600000000, -1.814464578666665 ] - # 13 (O) - [ -3.218622118666667, 0.061421040000000, -0.730589540000000 ] - [ 0.054909090000000, -1.314198308666667, -0.031344400000000 ] - [ -0.815226720000000, 0.003653600000000, -1.814464578666665 ] - # 14 (O) - [ -3.218622118666667, -0.061421040000000, 0.730589540000000 ] - [ -0.054909090000000, -1.314198308666667, -0.031344400000000 ] - [ 0.815226720000000, 0.003653600000000, -1.814464578666665 ] - # 15 (O) - [ -1.433050258666667, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.381880528666667, 0.040016200000000 ] - [ -0.000000000000000, 0.077711420000000, -1.484843018666666 ] - # 16 (O) - [ -3.218622118666667, -0.061421040000000, -0.730589540000000 ] - [ -0.054909090000000, -1.314198308666667, 0.031344400000000 ] - [ -0.815226720000000, -0.003653600000000, -1.814464578666665 ] - # 17 (O) - [ -1.814464578666666, -0.815226720000000, -0.003653600000000 ] - [ -0.730589540000000, -3.218622118666667, -0.061421040000000 ] - [ 0.031344400000000, -0.054909090000000, -1.314198308666667 ] - # 18 (O) - [ -1.814464578666666, 0.815226720000000, 0.003653600000000 ] - [ 0.730589540000000, -3.218622118666667, -0.061421040000000 ] - [ -0.031344400000000, -0.054909090000000, -1.314198308666667 ] - # 19 (O) - [ -1.314198308666667, -0.031344400000000, 0.054909090000000 ] - [ 0.003653600000000, -1.814464578666665, -0.815226720000000 ] - [ 0.061421040000000, -0.730589540000000, -3.218622118666667 ] - # 20 (O) - [ -1.814464578666666, -0.815226720000000, 0.003653600000000 ] - [ -0.730589540000000, -3.218622118666667, 0.061421040000000 ] - [ -0.031344400000000, 0.054909090000000, -1.314198308666667 ] - # 21 (O) - [ -1.314198308666667, 0.031344400000000, -0.054909090000000 ] - [ -0.003653600000000, -1.814464578666665, -0.815226720000000 ] - [ -0.061421040000000, -0.730589540000000, -3.218622118666667 ] - # 22 (O) - [ -1.314198308666667, 0.031344400000000, 0.054909090000000 ] - [ -0.003653600000000, -1.814464578666665, 0.815226720000000 ] - [ 0.061421040000000, 0.730589540000000, -3.218622118666667 ] - # 23 (O) - [ -1.814464578666666, 0.815226720000000, -0.003653600000000 ] - [ 0.730589540000000, -3.218622118666667, 0.061421040000000 ] - [ 0.031344400000000, 0.054909090000000, -1.314198308666667 ] - # 24 (O) - [ -3.218622118666667, 0.061421040000000, 0.730589540000000 ] - [ 0.054909090000000, -1.314198308666667, 0.031344400000000 ] - [ 0.815226720000000, -0.003653600000000, -1.814464578666665 ] - # 25 (O) - [ -1.433050258666667, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.381880528666667, -0.040016200000000 ] - [ -0.000000000000000, -0.077711420000000, -1.484843018666666 ] - # 26 (O) - [ -1.484843018666666, -0.000000000000000, -0.077711420000000 ] - [ 0.000000000000000, -1.433050258666667, 0.000000000000000 ] - [ -0.040016200000000, 0.000000000000000, -2.381880528666667 ] - # 27 (O) - [ -2.381880528666668, -0.040016200000000, 0.000000000000000 ] - [ -0.077711420000000, -1.484843018666666, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.433050258666667 ] - # 28 (O) - [ -1.484843018666666, -0.000000000000000, 0.077711420000000 ] - [ 0.000000000000000, -1.433050258666667, 0.000000000000000 ] - [ 0.040016200000000, 0.000000000000000, -2.381880528666667 ] - # 29 (O) - [ -2.381880528666668, 0.040016200000000, 0.000000000000000 ] - [ 0.077711420000000, -1.484843018666666, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.433050258666667 ] - # 30 (O) - [ -1.433050258666667, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.381880528666667, 0.040016200000000 ] - [ -0.000000000000000, 0.077711420000000, -1.484843018666666 ] - # 31 (O) - [ -1.433050258666667, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.381880528666667, -0.040016200000000 ] - [ -0.000000000000000, -0.077711420000000, -1.484843018666666 ] - # 32 (O) - [ -1.484843018666666, -0.000000000000000, -0.077711420000000 ] - [ 0.000000000000000, -1.433050258666667, 0.000000000000000 ] - [ -0.040016200000000, 0.000000000000000, -2.381880528666667 ] - # 33 (O) - [ -2.381880528666668, -0.040016200000000, 0.000000000000000 ] - [ -0.077711420000000, -1.484843018666666, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.433050258666667 ] - # 34 (O) - [ -1.484843018666666, -0.000000000000000, 0.077711420000000 ] - [ 0.000000000000000, -1.433050258666667, 0.000000000000000 ] - [ 0.040016200000000, 0.000000000000000, -2.381880528666667 ] - # 35 (O) - [ -2.381880528666668, 0.040016200000000, 0.000000000000000 ] - [ 0.077711420000000, -1.484843018666666, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.433050258666667 ] - # 36 (O) - [ -1.314198308666667, -0.031344400000000, -0.054909090000000 ] - [ 0.003653600000000, -1.814464578666665, 0.815226720000000 ] - [ -0.061421040000000, 0.730589540000000, -3.218622118666667 ] - # 37 (K) - [ 1.204291591333334, -0.149697020000000, -0.355882540000000 ] - [ -0.355882540000000, 1.204291591333334, -0.149697020000000 ] - [ -0.149697020000000, -0.355882540000000, 1.204291591333334 ] - # 38 (K) - [ 1.204291591333334, -0.149697020000000, 0.355882540000000 ] - [ -0.355882540000000, 1.204291591333334, 0.149697020000000 ] - [ 0.149697020000000, 0.355882540000000, 1.204291591333334 ] - # 39 (K) - [ 1.204291591333334, 0.149697020000000, 0.355882540000000 ] - [ 0.355882540000000, 1.204291591333334, -0.149697020000000 ] - [ 0.149697020000000, -0.355882540000000, 1.204291591333334 ] - # 40 (K) - [ 1.204291591333334, 0.149697020000000, -0.355882540000000 ] - [ 0.355882540000000, 1.204291591333334, 0.149697020000000 ] - [ -0.149697020000000, 0.355882540000000, 1.204291591333334 ] - # 41 (K) - [ 1.259324261333334, -0.140632590000000, -0.280178420000000 ] - [ -0.280178420000000, 1.259324261333334, -0.140632590000000 ] - [ -0.140632590000000, -0.280178420000000, 1.259324261333334 ] - # 42 (K) - [ 1.259324261333334, -0.140632590000000, 0.280178420000000 ] - [ -0.280178420000000, 1.259324261333334, 0.140632590000000 ] - [ 0.140632590000000, 0.280178420000000, 1.259324261333334 ] - # 43 (K) - [ 1.259324261333334, 0.140632590000000, 0.280178420000000 ] - [ 0.280178420000000, 1.259324261333334, -0.140632590000000 ] - [ 0.140632590000000, -0.280178420000000, 1.259324261333334 ] - # 44 (K) - [ 1.259324261333334, 0.140632590000000, -0.280178420000000 ] - [ 0.280178420000000, 1.259324261333334, 0.140632590000000 ] - [ -0.140632590000000, 0.280178420000000, 1.259324261333334 ] - # 45 (K) - [ 1.259324261333334, -0.140632590000000, -0.280178420000000 ] - [ -0.280178420000000, 1.259324261333334, -0.140632590000000 ] - [ -0.140632590000000, -0.280178420000000, 1.259324261333334 ] - # 46 (K) - [ 1.259324261333334, -0.140632590000000, 0.280178420000000 ] - [ -0.280178420000000, 1.259324261333334, 0.140632590000000 ] - [ 0.140632590000000, 0.280178420000000, 1.259324261333334 ] - # 47 (K) - [ 1.259324261333334, 0.140632590000000, 0.280178420000000 ] - [ 0.280178420000000, 1.259324261333334, -0.140632590000000 ] - [ 0.140632590000000, -0.280178420000000, 1.259324261333334 ] - # 48 (K) - [ 1.259324261333334, 0.140632590000000, -0.280178420000000 ] - [ 0.280178420000000, 1.259324261333334, 0.140632590000000 ] - [ -0.140632590000000, 0.280178420000000, 1.259324261333334 ] - # 49 (Bi) - [ 5.469730771333333, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.643813851333334, -0.072824300000000 ] - [ -0.000000000000000, -0.062868190000000, 3.157859081333334 ] - # 50 (Bi) - [ 3.157859081333334, -0.000000000000000, -0.062868190000000 ] - [ 0.000000000000000, 5.469730771333333, 0.000000000000000 ] - [ -0.072824300000000, 0.000000000000000, 5.643813851333334 ] - # 51 (Bi) - [ 5.643813851333334, -0.072824300000000, 0.000000000000000 ] - [ -0.062868190000000, 3.157859081333334, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.469730771333333 ] - # 52 (Bi) - [ 3.157859081333334, -0.000000000000000, 0.062868190000000 ] - [ 0.000000000000000, 5.469730771333333, 0.000000000000000 ] - [ 0.072824300000000, 0.000000000000000, 5.643813851333334 ] - # 53 (Bi) - [ 5.643813851333334, 0.072824300000000, 0.000000000000000 ] - [ 0.062868190000000, 3.157859081333334, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.469730771333333 ] - # 54 (Bi) - [ 5.469730771333333, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.643813851333334, 0.072824300000000 ] - [ -0.000000000000000, 0.062868190000000, 3.157859081333334 ] - # 55 (Bi) - [ 5.469730771333333, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.643813851333334, -0.072824300000000 ] - [ -0.000000000000000, -0.062868190000000, 3.157859081333334 ] - # 56 (Bi) - [ 3.157859081333334, -0.000000000000000, -0.062868190000000 ] - [ 0.000000000000000, 5.469730771333333, 0.000000000000000 ] - [ -0.072824300000000, 0.000000000000000, 5.643813851333334 ] - # 57 (Bi) - [ 5.643813851333334, -0.072824300000000, 0.000000000000000 ] - [ -0.062868190000000, 3.157859081333334, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.469730771333333 ] - # 58 (Bi) - [ 3.157859081333334, -0.000000000000000, 0.062868190000000 ] - [ 0.000000000000000, 5.469730771333333, 0.000000000000000 ] - [ 0.072824300000000, 0.000000000000000, 5.643813851333334 ] - # 59 (Bi) - [ 5.643813851333334, 0.072824300000000, 0.000000000000000 ] - [ 0.062868190000000, 3.157859081333334, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.469730771333333 ] - # 60 (Bi) - [ 5.469730771333333, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.643813851333334, 0.072824300000000 ] - [ -0.000000000000000, 0.062868190000000, 3.157859081333334 ] dielectric_constant: - [ 4.784479059999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.784479059999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.784479059999998 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0218384030784199, -0.0104493020865218, -0.0177171170591908 ] - [ -0.0054766433173624, -0.0057737137742731, -0.0289252589828883 ] - [ 0.0028466559920182, -0.0219306310263040, 0.0202717530680309 ] - [ -0.0195038847347875, -0.0103763803199547, 0.0202960393108552 ] - [ 0.0172861864777756, 0.0199328451022670, -0.0142782857228940 ] - [ 0.0255389214399232, 0.0005758497265034, 0.0157299678568622 ] - [ 0.0068690877371322, 0.0201398296927316, 0.0211471722366691 ] - [ 0.0217490786512606, 0.0099412614997552, -0.0181148805575627 ] - [ 0.0209978574521702, 0.0048240278780746, -0.0208762721157274 ] - [ -0.0150971986097613, -0.0121776965950482, -0.0228862032625854 ] - [ -0.0252275828671300, -0.0043744269042438, -0.0156343676540344 ] - [ 0.0094804883777946, 0.0055181712535877, -0.0279225737734647 ] - [ -0.0047414297171854, 0.0138775896806980, -0.0261711931117245 ] - [ -0.0034030308609965, 0.0032823448220158, 0.0296250838552145 ] - [ 0.0124462118325068, 0.0080677781082150, 0.0260768626835548 ] - [ 0.0027131722744148, 0.0045657503208484, -0.0295261345288715 ] - [ 0.0069149674676617, -0.0272929046104890, 0.0103576340369761 ] - [ -0.0044496933992788, 0.0001977697130021, 0.0296675094302342 ] - [ -0.0248372450323880, -0.0099018308261275, 0.0136038599482598 ] - [ -0.0298795688448406, 0.0023712836149323, -0.0012603093524941 ] - [ 0.0096521087889600, -0.0260175793276148, -0.0113983490847295 ] - [ 0.0196263087667578, -0.0037533304105444, 0.0223767851806547 ] - [ -0.0042537197078710, 0.0142991151016346, -0.0260277001664971 ] - [ -0.0094800758196950, 0.0275312650719852, 0.0072220222921923 ] - [ -0.0036716731652353, 0.0055068450250305, -0.0292607838930878 ] - [ 0.0050975274784556, -0.0209854229697424, -0.0208237181211089 ] - [ 0.0209189631846482, -0.0214443290968220, 0.0015930250677638 ] - 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# 105 - [ -0.2922881100000000, -0.0319191800000000, -0.1825775300000000 ] - [ 0.3265572800000000, -0.0933676600000000, -0.2654393600000000 ] - [ -0.0617985800000000, 0.0459594400000000, -0.4559504700000000 ] - [ -0.1049624500000000, 0.1578380500000000, -0.4055640000000000 ] - [ -0.3707758600000000, -0.5750281600000000, -0.0654220200000000 ] - [ -0.1161059600000000, -0.1290012300000000, -0.0751767200000000 ] - [ -0.0124345900000000, 0.3472613300000000, 0.3704809300000000 ] - [ -0.2911401500000000, 0.1802043300000000, -0.1058855700000000 ] - [ 0.0606326400000000, -0.0701233600000000, 0.1581027700000000 ] - [ 0.1217490700000000, -0.1689257600000000, -0.0929830500000000 ] - [ 0.0343056500000000, -0.3077909000000000, -0.1341068500000000 ] - [ -0.2334364200000000, 0.0074060900000000, 0.0463368800000000 ] - [ -0.2716174300000000, 0.0990392300000000, -0.3736650800000000 ] - [ 0.4028023900000000, -0.0247428300000000, -0.4853777500000000 ] - [ -0.1834560200000000, 0.1797569300000000, -0.0487599200000000 ] - 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