# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/2a898c8f-d211-4146-a3fe-e6697b2a10f9/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 CaH4SeO6 / C2/c (15) / materials id 24534](https://mdr.nims.go.jp/datasets/c29d0f72-333d-4d67-ac9b-6b5186b288b3) ## 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: - [ 3.277012795625350, -7.647467265000000, 0.000000000000000 ] # a - 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symbol: Se # 96 coordinates: [ 0.500000000000000, 0.169108020000001, 0.875000000000000 ] mass: 78.960000 reduced_to: 91nac: born_effective_charge: - # 1 (H) - [ 0.418332460000000, 0.292475330000000, -0.006072358333333 ] - [ 0.170469820000000, 1.283130397500000, -0.080155080000000 ] - [ 0.034315989166667, 0.096240230000000, 0.246441570833333 ] - # 2 (H) - [ 0.418332460000000, -0.292475330000000, -0.006072358333333 ] - [ -0.170469820000000, 1.283130397500000, 0.080155080000000 ] - [ 0.034315989166667, -0.096240230000000, 0.246441570833333 ] - # 3 (H) - [ 0.418332460000000, 0.292475330000000, -0.006072358333333 ] - [ 0.170469820000000, 1.283130397500000, -0.080155080000000 ] - [ 0.034315989166667, 0.096240230000000, 0.246441570833333 ] - # 4 (H) - [ 0.418332460000000, -0.292475330000000, -0.006072358333333 ] - [ -0.170469820000000, 1.283130397500000, 0.080155080000000 ] - [ 0.034315989166667, -0.096240230000000, 0.246441570833333 ] - # 5 (H) - [ 0.369466060000000, 0.040355760000000, -0.080794798333333 ] - [ 0.121072410000000, 0.387733987500000, -0.350374980000000 ] - [ -0.249922700833333, -0.312023560000000, 1.125992730833334 ] - # 6 (H) - [ 0.369466060000000, -0.040355760000000, -0.080794798333333 ] - [ -0.121072410000000, 0.387733987500000, 0.350374980000000 ] - [ -0.249922700833333, 0.312023560000000, 1.125992730833334 ] - # 7 (H) - [ 0.369466060000000, 0.040355760000000, -0.080794798333333 ] - [ 0.121072410000000, 0.387733987500000, -0.350374980000000 ] - [ -0.249922700833333, -0.312023560000000, 1.125992730833334 ] - # 8 (H) - [ 0.369466060000000, -0.040355760000000, -0.080794798333333 ] - [ -0.121072410000000, 0.387733987500000, 0.350374980000000 ] - [ -0.249922700833333, 0.312023560000000, 1.125992730833334 ] - # 9 (O) - [ -1.309647150000000, 0.302467110000000, -0.158274508333333 ] - [ 0.285344670000000, -1.533482232500000, 0.445103060000000 ] - [ -0.178434680833333, 0.448462460000000, -1.472047089166667 ] - # 10 (O) - [ -1.621108250000000, 0.347930310000000, 0.313702181666667 ] - [ 0.370665980000000, -1.375527812499999, -0.520424380000000 ] - [ 0.310731059166667, -0.539242850000000, -1.415202919166667 ] - # 11 (O) - [ -1.621108250000000, 0.347930310000000, 0.313702181666667 ] - [ 0.370665980000000, -1.375527812499999, -0.520424380000000 ] - [ 0.310731059166667, -0.539242850000000, -1.415202919166667 ] - # 12 (O) - [ -1.621108250000000, -0.347930310000000, 0.313702181666667 ] - [ -0.370665980000000, -1.375527812499999, 0.520424380000000 ] - [ 0.310731059166667, 0.539242850000000, -1.415202919166667 ] - # 13 (O) - [ -0.958466400000000, 0.208230920000000, -0.004773498333333 ] - [ 0.214036300000000, -1.427443602500000, -0.048420060000000 ] - [ 0.010462399166667, 0.064267540000000, -1.287128699166667 ] - # 14 (O) - [ -0.958466400000000, -0.208230920000000, -0.004773498333333 ] - [ -0.214036300000000, -1.427443602500000, 0.048420060000000 ] - [ 0.010462399166667, -0.064267540000000, -1.287128699166667 ] - # 15 (O) - [ -0.958466400000000, 0.208230920000000, -0.004773498333333 ] - [ 0.214036300000000, -1.427443602500000, -0.048420060000000 ] - [ 0.010462399166667, 0.064267540000000, -1.287128699166667 ] - # 16 (O) - [ -0.958466400000000, -0.208230920000000, -0.004773498333333 ] - [ -0.214036300000000, -1.427443602500000, 0.048420060000000 ] - [ 0.010462399166667, -0.064267540000000, -1.287128699166667 ] - # 17 (O) - [ -1.309647150000000, 0.302467110000000, -0.158274508333333 ] - [ 0.285344670000000, -1.533482232500000, 0.445103060000000 ] - [ -0.178434680833333, 0.448462460000000, -1.472047089166667 ] - # 18 (O) - [ -1.309647150000000, -0.302467110000000, -0.158274508333333 ] - [ -0.285344670000000, -1.533482232500000, -0.445103060000000 ] - [ -0.178434680833333, -0.448462460000000, -1.472047089166667 ] - # 19 (O) - [ -1.621108250000000, -0.347930310000000, 0.313702181666667 ] - [ -0.370665980000000, -1.375527812499999, 0.520424380000000 ] - [ 0.310731059166667, 0.539242850000000, -1.415202919166667 ] - # 20 (O) - [ -1.309647150000000, -0.302467110000000, -0.158274508333333 ] - [ -0.285344670000000, -1.533482232500000, -0.445103060000000 ] - [ -0.178434680833333, -0.448462460000000, -1.472047089166667 ] - # 21 (Ca) - [ 2.748951370000000, 0.000000000000000, -0.140501098333333 ] - [ 0.000000000000000, 2.289221197500000, -0.000000000000000 ] - [ 0.102515239166667, 0.000000000000000, 2.518471210833333 ] - # 22 (Ca) - [ 2.748951370000000, 0.000000000000000, -0.140501098333333 ] - [ 0.000000000000000, 2.289221197500000, -0.000000000000000 ] - [ 0.102515239166667, 0.000000000000000, 2.518471210833333 ] - # 23 (Se) - [ 3.453895190000000, 0.000000000000000, 0.012927061666667 ] - [ 0.000000000000000, 3.041957327500000, -0.000000000000000 ] - [ 0.043180629166667, 0.000000000000000, 3.085417600833333 ] - # 24 (Se) - [ 3.453895190000000, 0.000000000000000, 0.012927061666667 ] - [ 0.000000000000000, 3.041957327500000, -0.000000000000000 ] - [ 0.043180629166667, 0.000000000000000, 3.085417600833333 ] dielectric_constant: - [ 2.802339710000000, 0.000000000000000, -0.034005790000000 ] - [ 0.000000000000000, 2.732929070000000, 0.000000000000000 ] - [ -0.034005960000000, 0.000000000000000, 2.722989870000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0058448271296843, 0.0294250279639384, -0.0000756646915529 ] - [ -0.0072735802792793, 0.0032209317609712, 0.0289261236343905 ] - [ 0.0120396790989141, -0.0163552231945301, 0.0220805978508797 ] - [ -0.0203503954042736, -0.0187499635438979, -0.0115887995060842 ] - [ 0.0257722673034238, 0.0031369070913327, -0.0150316350388512 ] - [ -0.0056311214135202, -0.0243990785681251, 0.0165219683044318 ] - [ 0.0063479761367192, 0.0290285140688128, -0.0041289913931105 ] - [ -0.0016642373409429, -0.0242899833813047, -0.0175278926687994 ] - [ -0.0192761527253350, 0.0050680431386718, -0.0224219730366024 ] - [ -0.0201011203293947, 0.0202038618704348, 0.0093674397261782 ] - [ 0.0037848392998346, 0.0289888207258918, -0.0067322555207399 ] - [ 0.0003831704157612, 0.0170888632592799, -0.0246540855222439 ] - [ 0.0273365164353459, -0.0098687747711656, 0.0074378863728930 ] - 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