# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/3193144a-5077-4c7f-89ef-ee07a804c387/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 Hg3(BO3)2 / R-3c (167) / materials id 4710](https://mdr.nims.go.jp/datasets/e1341473-abe9-42cb-9a09-519c63ef9916) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 0.439412151818182 ] - # 2 (B) - [ 2.783907148181819, -1.105614069999998, 0.000000000000000 ] - [ 1.105614070000001, 2.783907148181820, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.439412151818182 ] - # 3 (B) - [ 2.783907148181820, 1.105614069999998, 0.000000000000000 ] - [ -1.105614070000001, 2.783907148181819, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.439412151818182 ] - # 4 (B) - [ 2.783907148181820, 1.105614069999998, 0.000000000000000 ] - [ -1.105614070000001, 2.783907148181819, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.439412151818182 ] - # 5 (O) - [ -2.426711164467332, 0.743189757311072, -0.002759967613417 ] - [ 0.044233383977740, -1.695876092502366, -0.261187598987623 ] - [ -0.034471020569059, -0.175014337421226, -0.996980608181819 ] - # 6 (O) - [ -2.219549082435535, -0.163838467804681, -0.224815112070036 ] - [ -0.862794841138016, -1.903038174534162, 0.132984001560653 ] - [ -0.134331351948754, 0.117359948217794, -0.996980608181819 ] - # 7 (O) - [ -1.537620638551680, 0.469083270493607, 0.227575079683453 ] - [ -0.229873102839726, -2.584966618418018, 0.128203597426970 ] - [ 0.168802372517813, 0.057654389203432, -0.996980608181819 ] - # 8 (O) - [ -2.426711164467332, -0.743189757311072, 0.002759967613417 ] - [ -0.044233383977740, -1.695876092502366, -0.261187598987623 ] - [ 0.034471020569059, -0.175014337421226, -0.996980608181819 ] - # 9 (O) - [ -2.219549082435535, 0.163838467804681, 0.224815112070036 ] - [ 0.862794841138016, -1.903038174534162, 0.132984001560653 ] - [ 0.134331351948754, 0.117359948217794, -0.996980608181819 ] - # 10 (O) - [ -1.537620638551680, -0.469083270493607, -0.227575079683453 ] - [ 0.229873102839726, -2.584966618418018, 0.128203597426970 ] - [ -0.168802372517813, 0.057654389203432, -0.996980608181819 ] - # 11 (O) - [ -2.219549082435535, -0.163838467804681, -0.224815112070036 ] - [ -0.862794841138016, -1.903038174534162, 0.132984001560653 ] - [ -0.134331351948754, 0.117359948217794, -0.996980608181819 ] - # 12 (O) - [ -2.426711164467332, 0.743189757311072, -0.002759967613417 ] - [ 0.044233383977740, -1.695876092502366, -0.261187598987623 ] - [ -0.034471020569059, -0.175014337421226, -0.996980608181819 ] - # 13 (O) - [ -1.537620638551680, 0.469083270493607, 0.227575079683453 ] - [ -0.229873102839726, -2.584966618418018, 0.128203597426970 ] - [ 0.168802372517813, 0.057654389203432, -0.996980608181819 ] - # 14 (O) - [ -2.219549082435535, 0.163838467804681, 0.224815112070036 ] - [ 0.862794841138016, -1.903038174534162, 0.132984001560653 ] - [ 0.134331351948754, 0.117359948217794, -0.996980608181819 ] - # 15 (O) - [ -1.537620638551680, -0.469083270493607, -0.227575079683453 ] - [ 0.229873102839726, -2.584966618418018, 0.128203597426970 ] - [ -0.168802372517813, 0.057654389203432, -0.996980608181819 ] - # 16 (O) - [ -2.426711164467332, -0.743189757311072, 0.002759967613417 ] - [ -0.044233383977740, -1.695876092502366, -0.261187598987623 ] - [ 0.034471020569059, -0.175014337421226, -0.996980608181819 ] - # 17 (Hg) - [ 2.476049337929497, -0.362691750437034, -0.266385290961585 ] - [ -0.362691750437035, 2.057248978434139, 0.153797619444828 ] - [ -0.122747903082362, 0.070868534887064, 1.701019781818183 ] - # 18 (Hg) - [ 2.476049337929497, 0.362691750437034, 0.266385290961585 ] - [ 0.362691750437034, 2.057248978434139, 0.153797619444828 ] - [ 0.122747903082362, 0.070868534887064, 1.701019781818183 ] - # 19 (Hg) - [ 1.847848798686461, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.685449517677176, -0.307595238889657 ] - [ 0.000000000000000, -0.141737069774128, 1.701019781818183 ] - # 20 (Hg) - [ 2.476049337929497, -0.362691750437034, -0.266385290961585 ] - [ -0.362691750437035, 2.057248978434139, 0.153797619444828 ] - [ -0.122747903082362, 0.070868534887064, 1.701019781818183 ] - # 21 (Hg) - [ 2.476049337929497, 0.362691750437034, 0.266385290961585 ] - [ 0.362691750437034, 2.057248978434139, 0.153797619444828 ] - [ 0.122747903082362, 0.070868534887064, 1.701019781818183 ] - # 22 (Hg) - [ 1.847848798686461, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.685449517677176, -0.307595238889657 ] - [ 0.000000000000000, -0.141737069774128, 1.701019781818183 ] dielectric_constant: - [ 4.726706930000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.726706930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.276064910000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0191764294735066, -0.0039507153319964, 0.0227300770129174 ] - [ -0.0245780097154801, -0.0008437938978268, -0.0171816602889172 ] - [ -0.0204637109113700, -0.0205964896251365, 0.0075512350551100 ] - [ 0.0106254247111419, 0.0258626489179284, 0.0108730741124960 ] - [ -0.0077817363113135, 0.0219608228536650, 0.0188988581552201 ] - [ -0.0247214732962649, 0.0169920128507748, -0.0003467814025671 ] - [ -0.0147722561775337, 0.0163419824758233, -0.0203646766776495 ] - [ 0.0019453792550420, -0.0296941675848202, 0.0038041964984300 ] - [ 0.0179437792961252, 0.0016217205840334, 0.0239873051199852 ] - [ 0.0113633630951112, -0.0035828305263342, -0.0275324772693674 ] - [ 0.0207912796109120, 0.0055926771760968, -0.0208912578401790 ] - [ -0.0108487345714180, -0.0169320553912157, -0.0222623102670797 ] - [ -0.0240681956707322, -0.0176801279137280, -0.0028521981189186 ] - [ 0.0123927136540270, 0.0250991022103889, -0.0107914649849658 ] - [ -0.0280446840385696, -0.0105057397424458, 0.0017678036205397 ] - [ -0.0027189123890603, -0.0264680369329904, -0.0138582299134656 ] - [ 0.0091079348174217, 0.0032430183123632, -0.0283994428745931 ] - [ -0.0231928055938113, 0.0185879757245918, 0.0040719684612800 ] - [ 0.0213300222874008, 0.0160357550549456, -0.0137071043272010 ] - [ -0.0170673376699570, 0.0239399224377022, 0.0059654084970328 ] - [ -0.0190752884434442, -0.0145864291802907, -0.0179824763191216 ] - [ 0.0024351915450621, 0.0191594761228232, 0.0229561389793194 ] - [ 0.0099053017855700, -0.0271238513690510, -0.0081352125630752 ] - [ 0.0037937652673253, -0.0269028773661717, -0.0127217347290833 ] - 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