# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/db428436-be07-478b-86e9-6d9769285eda/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 Na4B2O5 / C2/c (15) / materials id 27564](https://mdr.nims.go.jp/datasets/8f575f56-5e31-4a5e-b37d-806b82df73c3) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.321189375003700, -3.995781075000000, 0.000000000000000 ] # a - 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symbol: Na # 83 coordinates: [ 0.866364779999998, 0.462872579999994, 0.287487009999996 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 84 coordinates: [ 0.866364779999998, 0.462872579999994, 0.787487009999996 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 85 coordinates: [ 0.866364779999998, 0.537127420000006, 0.037487009999996 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 86 coordinates: [ 0.866364779999998, 0.537127420000006, 0.537487009999997 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 87 coordinates: [ 0.133635220000003, 0.537127420000006, 0.212512990000004 ] mass: 22.989769 reduced_to: 71 - symbol: Na # 88 coordinates: [ 0.133635220000003, 0.537127420000006, 0.712512990000004 ] mass: 22.989769 reduced_to: 71nac: born_effective_charge: - # 1 (B) - [ 2.548306760909091, -0.015558750000000, -0.105501860909091 ] - [ -0.136621440000000, 1.679146369090909, -0.780061260000000 ] - [ -0.131634601818182, -0.897929750000000, 1.072942510909091 ] - # 2 (B) - [ 2.548306760909091, 0.015558750000000, -0.105501860909091 ] - [ 0.136621440000000, 1.679146369090909, 0.780061260000000 ] - [ -0.131634601818182, 0.897929750000000, 1.072942510909091 ] - # 3 (B) - [ 2.548306760909091, -0.015558750000000, -0.105501860909091 ] - [ -0.136621440000000, 1.679146369090909, -0.780061260000000 ] - [ -0.131634601818182, -0.897929750000000, 1.072942510909091 ] - # 4 (B) - [ 2.548306760909091, 0.015558750000000, -0.105501860909091 ] - [ 0.136621440000000, 1.679146369090909, 0.780061260000000 ] - [ -0.131634601818182, 0.897929750000000, 1.072942510909091 ] - # 5 (O) - [ -2.337178189090909, 0.000000000000000, 0.540397029090909 ] - [ 0.000000000000000, -1.318299230909091, 0.000000000000000 ] - [ 0.649739098181818, 0.000000000000000, -1.038644529090909 ] - # 6 (O) - [ -2.337178189090909, 0.000000000000000, 0.540397029090909 ] - [ 0.000000000000000, -1.318299230909091, 0.000000000000000 ] - [ 0.649739098181818, 0.000000000000000, -1.038644529090909 ] - # 7 (O) - [ -1.368872109090909, -0.050768810000000, -0.035451940909091 ] - [ -0.094711870000000, -1.804691510909091, -0.428633670000000 ] - [ -0.025261721818182, -0.504687360000000, -1.442232359090909 ] - # 8 (O) - [ -1.368872109090909, 0.050768810000000, -0.035451940909091 ] - [ 0.094711870000000, -1.804691510909091, 0.428633670000000 ] - [ -0.025261721818182, 0.504687360000000, -1.442232359090909 ] - # 9 (O) - [ -2.081691799090909, 0.314042130000000, -0.156237260909091 ] - [ 0.320846690000000, -1.331509390909091, 0.132292650000000 ] - [ -0.184814311818182, 0.175234540000000, -1.229412889090909 ] - # 10 (O) - [ -2.081691799090909, -0.314042130000000, -0.156237260909091 ] - [ -0.320846690000000, -1.331509390909091, -0.132292650000000 ] - [ -0.184814311818182, -0.175234540000000, -1.229412889090909 ] - # 11 (O) - [ -2.081691799090909, 0.314042130000000, -0.156237260909091 ] - [ 0.320846690000000, -1.331509390909091, 0.132292650000000 ] - [ -0.184814311818182, 0.175234540000000, -1.229412889090909 ] - # 12 (O) - [ -2.081691799090909, -0.314042130000000, -0.156237260909091 ] - [ -0.320846690000000, -1.331509390909091, -0.132292650000000 ] - [ -0.184814311818182, -0.175234540000000, -1.229412889090909 ] - # 13 (O) - [ -1.368872109090909, 0.050768810000000, -0.035451940909091 ] - [ 0.094711870000000, -1.804691510909091, 0.428633670000000 ] - [ -0.025261721818182, 0.504687360000000, -1.442232359090909 ] - # 14 (O) - [ -1.368872109090909, -0.050768810000000, -0.035451940909091 ] - [ -0.094711870000000, -1.804691510909091, -0.428633670000000 ] - [ -0.025261721818182, -0.504687360000000, -1.442232359090909 ] - # 15 (Na) - [ 1.002974840909091, 0.113266910000000, -0.002749920909091 ] - [ 0.087806130000000, 0.982491459090909, 0.047286960000000 ] - [ 0.004076278181818, 0.019172010000000, 1.095552790909091 ] - # 16 (Na) - [ 1.002974840909091, -0.113266910000000, -0.002749920909091 ] - [ -0.087806130000000, 0.982491459090909, -0.047286960000000 ] - [ 0.004076278181818, -0.019172010000000, 1.095552790909091 ] - # 17 (Na) - [ 1.002974840909091, 0.113266910000000, -0.002749920909091 ] - [ 0.087806130000000, 0.982491459090909, 0.047286960000000 ] - [ 0.004076278181818, 0.019172010000000, 1.095552790909091 ] - # 18 (Na) - [ 1.002974840909091, -0.113266910000000, -0.002749920909091 ] - [ -0.087806130000000, 0.982491459090909, -0.047286960000000 ] - [ 0.004076278181818, -0.019172010000000, 1.095552790909091 ] - # 19 (Na) - [ 1.067871400909091, 0.051620130000000, 0.029742469090909 ] - [ 0.054699490000000, 1.133712689090909, 0.038045860000000 ] - [ 0.012764808181818, 0.076594340000000, 1.022472210909091 ] - # 20 (Na) - [ 1.067871400909091, -0.051620130000000, 0.029742469090909 ] - [ -0.054699490000000, 1.133712689090909, -0.038045860000000 ] - [ 0.012764808181818, -0.076594340000000, 1.022472210909091 ] - # 21 (Na) - [ 1.067871400909091, 0.051620130000000, 0.029742469090909 ] - [ 0.054699490000000, 1.133712689090909, 0.038045860000000 ] - [ 0.012764808181818, 0.076594340000000, 1.022472210909091 ] - # 22 (Na) - [ 1.067871400909091, -0.051620130000000, 0.029742469090909 ] - [ -0.054699490000000, 1.133712689090909, -0.038045860000000 ] - [ 0.012764808181818, -0.076594340000000, 1.022472210909091 ] dielectric_constant: - [ 2.584619420000000, 0.000000000000000, -0.028033070000000 ] - [ 0.000000000000000, 2.465283460000000, 0.000000000000000 ] - [ -0.028033100000000, 0.000000000000000, 2.392871390000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0101697099548451, 0.0085174533452435, -0.0269078053349939 ] - [ 0.0011461365609638, 0.0295669778993012, 0.0049477458388500 ] - [ -0.0275561314548982, 0.0118597658426639, -0.0000746551910505 ] - [ 0.0194938742797699, 0.0199922641704744, 0.0109680553838177 ] - [ 0.0062372995706322, 0.0277510562892691, 0.0095380799375981 ] - [ -0.0230142463634910, -0.0191054315591663, 0.0023080184701504 ] - [ -0.0176529972773862, -0.0100165216592618, -0.0220916495756685 ] - [ 0.0051896762761725, -0.0276380829816531, 0.0104500540308551 ] - [ 0.0114019776152516, -0.0090927912463836, -0.0262167132533998 ] - [ -0.0254711102483866, 0.0151613461925737, 0.0046212686941432 ] - [ -0.0168081031704632, -0.0212239631415943, 0.0129240495346974 ] - 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