# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b05f5809-cc2d-4a33-95c0-2e4db9d0137f/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 ZrSiO4 / I4_1/amd (141) / materials id 4820](https://mdr.nims.go.jp/datasets/f37c7786-f13e-4057-bbeb-384f08712732) ## 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: - [ -3.308835630000000, 3.308835630000000, 2.993188900000000 ] # a - [ 3.308835630000000, -3.308835630000000, 2.993188900000000 ] # b - [ 3.308835630000000, 3.308835630000000, -2.993188900000000 ] # c points: - symbol: O # 1 coordinates: [ 0.568961219999999, 0.253517850000006, 0.684556630000007 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.003517850000006, 0.818961219999999, 0.184556630000007 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.634404589999992, 0.818961219999999, 0.815443369999993 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.568961219999999, 0.884404589999992, 0.315443369999993 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.746482149999994, 0.431038780000001, 0.315443369999993 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.181038780000001, 0.996482149999994, 0.815443369999993 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.181038780000001, 0.365595410000008, 0.184556630000007 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.115595410000008, 0.431038780000001, 0.684556630000007 ] mass: 15.999400 - symbol: Si # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Zr # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.151110558489725, 0.167045922160142 ] # a* - [ 0.151110558489725, 0.000000000000000, 0.167045922160142 ] # b* - [ 0.151110558489725, 0.151110558489725, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.617671260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.617671260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.986377800000000 ] # c points: - symbol: O # 1 coordinates: [ 0.184556630000007, 0.500000000000000, 0.068961219999999 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.184556630000007, 0.818961219999999 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.815443369999993, 0.818961219999999 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.315443369999993, 0.000000000000000, 0.568961219999999 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.315443369999993, 0.431038780000001 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.315443369999993, 0.500000000000000, 0.681038780000001 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.684556630000007, 0.500000000000000, 0.681038780000001 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.184556630000007, 0.931038780000001 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.684556630000007, 0.000000000000000, 0.568961219999999 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.684556630000007, 0.318961219999999 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.315443369999993, 0.318961219999999 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.815443369999993, 0.500000000000000, 0.068961219999999 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.815443369999993, 0.931038780000001 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.815443369999993, 0.000000000000000, 0.181038780000001 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.184556630000007, 0.000000000000000, 0.181038780000001 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.684556630000007, 0.431038780000001 ] mass: 15.999400 reduced_to: 8 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Zr # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 22supercell: lattice: - [ 6.617671260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.617671260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.972755599999999 ] # c points: - symbol: O # 1 coordinates: [ 0.184556630000007, 0.500000000000000, 0.034480610000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.184556630000007, 0.500000000000000, 0.534480609999999 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.184556630000007, 0.409480610000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.184556630000007, 0.909480609999999 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.815443369999993, 0.409480610000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.815443369999993, 0.909480609999999 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.315443369999993, 0.000000000000000, 0.284480610000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.315443369999993, 0.000000000000000, 0.784480609999999 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.315443369999993, 0.215519390000001 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.315443369999993, 0.715519390000001 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.315443369999993, 0.500000000000000, 0.340519390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.315443369999993, 0.500000000000000, 0.840519390000001 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.684556630000007, 0.500000000000000, 0.340519390000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.684556630000007, 0.500000000000000, 0.840519390000001 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.184556630000007, 0.465519390000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.184556630000007, 0.965519390000001 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.684556630000007, 0.000000000000000, 0.284480610000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.684556630000007, 0.000000000000000, 0.784480609999999 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.684556630000007, 0.159480609999999 ] mass: 15.999400 reduced_to: 3 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.684556630000007, 0.659480609999999 ] mass: 15.999400 reduced_to: 3 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.315443369999993, 0.159480609999999 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.315443369999993, 0.659480609999999 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.815443369999993, 0.500000000000000, 0.034480610000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 24 coordinates: [ 0.815443369999993, 0.500000000000000, 0.534480609999999 ] mass: 15.999400 reduced_to: 7 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.815443369999993, 0.465519390000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.815443369999993, 0.965519390000001 ] mass: 15.999400 reduced_to: 9 - symbol: O # 27 coordinates: [ 0.815443369999993, 0.000000000000000, 0.090519390000001 ] mass: 15.999400 reduced_to: 11 - symbol: O # 28 coordinates: [ 0.815443369999993, 0.000000000000000, 0.590519390000001 ] mass: 15.999400 reduced_to: 11 - symbol: O # 29 coordinates: [ 0.184556630000007, 0.000000000000000, 0.090519390000001 ] mass: 15.999400 reduced_to: 13 - symbol: O # 30 coordinates: [ 0.184556630000007, 0.000000000000000, 0.590519390000001 ] mass: 15.999400 reduced_to: 13 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.684556630000007, 0.215519390000001 ] mass: 15.999400 reduced_to: 15 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.684556630000007, 0.715519390000001 ] mass: 15.999400 reduced_to: 15 - symbol: Si # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Zr # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 41 - symbol: Zr # 42 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 41 - symbol: Zr # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 43 - symbol: Zr # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 43 - symbol: Zr # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 41 - symbol: Zr # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 41 - symbol: Zr # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 43 - symbol: Zr # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 43nac: born_effective_charge: - # 1 (O) - [ -3.176350561666668, 0.000000000000000, 0.340868530000000 ] - [ 0.000000000000000, -1.139343481666667, 0.000000000000000 ] - [ 0.159378830000000, 0.000000000000000, -2.253198951666667 ] - # 2 (O) - [ -1.139343481666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.176350561666668, 0.340868530000000 ] - [ 0.000000000000000, 0.159378830000000, -2.253198951666667 ] - # 3 (O) - [ -1.139343481666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.176350561666668, -0.340868530000000 ] - [ 0.000000000000000, -0.159378830000000, -2.253198951666667 ] - # 4 (O) - [ -3.176350561666668, 0.000000000000000, -0.340868530000000 ] - [ 0.000000000000000, -1.139343481666667, 0.000000000000000 ] - [ -0.159378830000000, 0.000000000000000, -2.253198951666667 ] - # 5 (O) - [ -1.139343481666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.176350561666668, 0.340868530000000 ] - [ 0.000000000000000, 0.159378830000000, -2.253198951666667 ] - # 6 (O) - [ -3.176350561666668, 0.000000000000000, 0.340868530000000 ] - [ 0.000000000000000, -1.139343481666667, 0.000000000000000 ] - [ 0.159378830000000, 0.000000000000000, -2.253198951666667 ] - # 7 (O) - [ -3.176350561666668, 0.000000000000000, -0.340868530000000 ] - [ 0.000000000000000, -1.139343481666667, 0.000000000000000 ] - [ -0.159378830000000, 0.000000000000000, -2.253198951666667 ] - # 8 (O) - [ -1.139343481666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.176350561666668, -0.340868530000000 ] - [ 0.000000000000000, -0.159378830000000, -2.253198951666667 ] - # 9 (Si) - [ 3.204272648333337, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.204272648333337, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.394947408333333 ] - # 10 (Si) - [ 3.204272648333337, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.204272648333337, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.394947408333333 ] - # 11 (Zr) - [ 5.427115438333331, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.427115438333331, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.617848398333334 ] - # 12 (Zr) - [ 5.427115438333331, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.427115438333331, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.617848398333334 ] dielectric_constant: - [ 4.108410669999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.108410669999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.331325980000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0296042147562971, -0.0020895914955868, -0.0043845268894846 ] - [ -0.0131718141598950, 0.0269533739623650, 0.0001376364126775 ] - [ -0.0267826812131107, 0.0026195987466626, 0.0132599279576992 ] - [ -0.0060980174230020, 0.0128386959798281, 0.0264193502767633 ] - [ 0.0224071617314375, 0.0069629304026000, -0.0186932261354147 ] - [ -0.0282261840022048, 0.0025782725474214, 0.0098303126778802 ] - [ 0.0247135878696509, 0.0076160942886224, 0.0152063697967614 ] - [ 0.0114280287823208, -0.0013823646964744, -0.0277035959037160 ] - [ 0.0062605467493967, -0.0070942571042636, 0.0284688789827985 ] - [ -0.0143225426229551, 0.0002925065170502, 0.0263586648514510 ] - [ 0.0094110917167608, -0.0277774353894273, -0.0063123241270476 ] - [ -0.0125234638598293, 0.0105807576193386, -0.0251239013919486 ] - [ 0.0057398654570662, 0.0061778556700926, 0.0287904158332992 ] - [ 0.0269011401186321, -0.0132787323383814, -0.0000626721895641 ] - [ -0.0232239183751072, 0.0177482372767290, -0.0067564553484270 ] - [ 0.0202638848019591, -0.0030506727251361, -0.0219104625386376 ] - [ -0.0142590953546773, 0.0167083725912820, 0.0204330243727432 ] - [ 0.0191043502993121, -0.0189288036998517, -0.0132937650849432 ] - [ -0.0034393224818685, -0.0176197548494508, -0.0240357088497712 ] - [ -0.0254493515871199, -0.0158730490280869, 0.0006138553144722 ] - [ -0.0187210422221927, -0.0070577716148948, 0.0223542040329524 ] - [ -0.0233425226101823, -0.0153948230213517, -0.0108685814315571 ] - [ -0.0135714139506321, -0.0010770735491440, 0.0267330625995288 ] - [ -0.0222134264530264, 0.0058018138551852, -0.0193106872276925 ] - [ -0.0093073997333471, 0.0032155882676983, -0.0283378245865192 ] - [ 0.0040991756554663, 0.0187823101917003, 0.0230308832398669 ] - [ -0.0288265841475007, 0.0063441629550853, -0.0053646661393217 ] - [ -0.0263186176745703, -0.0004375599387916, -0.0143923210428256 ] - [ -0.0007819134239510, 0.0194531803024890, -0.0228246004897413 ] - [ 0.0282250681114268, 0.0087349468279634, -0.0052005993902599 ] - [ 0.0298891234386277, 0.0015578283879037, 0.0020526740570092 ] - [ -0.0090388702553548, 0.0279505228770930, -0.0060882752404901 ] - [ 0.0272659230979819, -0.0094173049904879, 0.0082391628416405 ] - [ 0.0026301126699880, -0.0222541312005758, 0.0199458304377312 ] - [ -0.0073153069144133, -0.0018985255566838, 0.0290324281702126 ] - [ 0.0220844912190545, 0.0113165683433741, -0.0168585446739998 ] - [ 0.0005979296660928, -0.0116467453544404, 0.0276404739967177 ] - [ 0.0204640771912805, 0.0188813231015435, 0.0111676847486143 ] - [ 0.0100057423825569, -0.0281764646705029, -0.0024437589991251 ] - [ 0.0040526234904477, 0.0095026877839104, 0.0281651410031299 ] - [ -0.0200771442957813, 0.0184134800669636, 0.0125639177309434 ] - [ 0.0297933433724822, 0.0007517864714716, 0.0034338764961312 ] - [ 0.0083183778477346, -0.0288040860668269, -0.0010626456780816 ] - [ -0.0230518761235880, 0.0141390084941656, 0.0129884350860551 ] - [ 0.0151732642355287, 0.0089468058556629, 0.0242842895185324 ] - [ 0.0256062216046970, -0.0144303951903436, -0.0060070882948112 ] - [ -0.0135671510643565, -0.0063378435410893, -0.0259954640513610 ] - [ -0.0178096916871403, 0.0158787622459581, 0.0181846031451153 ] - # 2 - [ 0.0122203909842587, 0.0071738232124142, 0.0264423581533281 ] - [ 0.0286549010715528, -0.0014664500090441, 0.0087604890816950 ] - [ -0.0111091248226121, -0.0275564873021601, -0.0041505846867053 ] - [ 0.0007743580845445, -0.0197311677211122, -0.0225849815124618 ] - [ 0.0086799477193812, -0.0114814396825506, 0.0263217600172321 ] - 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# 90 - [ -1.0644073300000001, 0.1037693000000000, 0.7953668800000000 ] - [ -0.5851225800000001, -0.0867986900000000, 0.8479038600000001 ] - [ -0.1361582300000000, -0.4331851000000000, 0.0349835700000000 ] - [ -0.0061024200000000, 0.8734757300000000, -0.6932126199999999 ] - [ -0.1711714300000000, 0.0442959400000000, -0.0910051900000000 ] - [ 0.2037892200000000, 0.4370523000000000, 0.0734973700000000 ] - [ -0.1975268800000000, 0.1985234200000000, -0.0575149700000000 ] - [ -0.0541162400000000, -0.1046513100000000, -0.2859541200000000 ] - [ -0.0581887300000000, -0.3422542800000000, 0.1201228200000000 ] - [ -0.0484258800000000, -0.1837574200000000, -0.2195769700000000 ] - [ -0.7194880700000000, 0.0170984600000000, 0.5494998100000000 ] - [ 0.3485487500000000, 0.1184962700000000, -0.6006212000000000 ] - [ 1.7737204799999999, -0.0178466400000000, 1.1075726900000000 ] - [ 0.0563655000000000, 0.1318016700000000, -0.0339356100000000 ] - [ 0.1204088700000000, 1.3552917400000002, 0.6474295000000000 ] - 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