# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/23b33a39-c3fd-4bdf-a160-eb58e45c7421/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 Mg3TeO6 / R-3 (148) / materials id 3118](https://mdr.nims.go.jp/datasets/2ad23a43-19f6-4a1f-8ce7-8a9fc6d5827a) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"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: - [ 4.310907383991705, 2.488903538599151, 3.455756206666663 ] # a - 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symbol: Te # 60 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166666666666667 ] mass: 127.600000 reduced_to: 56nac: born_effective_charge: - # 1 (O) - [ -2.170375129375281, 0.068877973757372, 0.428173618758497 ] - [ 0.058294799424039, -1.586471157291386, -0.006626835635049 ] - [ 0.391604309600777, -0.082525401236989, -1.709115612000001 ] - # 2 (O) - [ -1.787514576434768, -0.279339442726331, -0.219825817385904 ] - [ -0.289922617059667, -1.969331710231899, -0.367495813257649 ] - [ -0.267271248729125, -0.297876579727243, -1.709115612000001 ] - # 3 (O) - [ -1.677379724189951, 0.226336230468960, -0.208347801372592 ] - [ 0.215753056135629, -2.079466562476716, 0.374122648892698 ] - [ -0.124333060871652, 0.380401980964232, -1.709115612000001 ] - # 4 (O) - [ -2.170375129375281, 0.068877973757372, 0.428173618758497 ] - [ 0.058294799424039, -1.586471157291386, -0.006626835635049 ] - [ 0.391604309600777, -0.082525401236989, -1.709115612000001 ] - # 5 (O) - [ -1.787514576434768, -0.279339442726331, -0.219825817385904 ] - [ -0.289922617059667, -1.969331710231899, -0.367495813257649 ] - [ -0.267271248729125, -0.297876579727243, -1.709115612000001 ] - # 6 (O) - [ -1.677379724189951, 0.226336230468960, -0.208347801372592 ] - [ 0.215753056135629, -2.079466562476716, 0.374122648892698 ] - [ -0.124333060871652, 0.380401980964232, -1.709115612000001 ] - # 7 (O) - [ -2.105393818972308, 0.133322439523930, 0.398452367333728 ] - [ 0.135630968523931, -1.519646187694359, -0.051180306235495 ] - [ 0.326297386065180, -0.097939749110709, -1.865986462000000 ] - # 8 (O) - [ -1.782543337415771, -0.322028780958596, -0.243549629040270 ] - [ -0.319720251958599, -1.842496669250896, -0.319479719191312 ] - [ -0.247967003802739, -0.233611950965548, -1.865986462000000 ] - # 9 (O) - [ -1.549622853611921, 0.185243547934666, -0.154902738293458 ] - [ 0.187552076934668, -2.075417153054746, 0.370660025426807 ] - [ -0.078330382262441, 0.331551700076257, -1.865986462000000 ] - # 10 (O) - [ -1.782543337415771, -0.322028780958596, -0.243549629040270 ] - [ -0.319720251958599, -1.842496669250896, -0.319479719191312 ] - [ -0.247967003802739, -0.233611950965548, -1.865986462000000 ] - # 11 (O) - [ -2.105393818972308, 0.133322439523930, 0.398452367333728 ] - [ 0.135630968523931, -1.519646187694359, -0.051180306235495 ] - [ 0.326297386065180, -0.097939749110709, -1.865986462000000 ] - # 12 (O) - [ -1.549622853611921, 0.185243547934666, -0.154902738293458 ] - [ 0.187552076934668, -2.075417153054746, 0.370660025426807 ] - [ -0.078330382262441, 0.331551700076257, -1.865986462000000 ] - # 13 (Mg) - [ 2.024425770063975, -0.046933512095714, -0.000341710265161 ] - [ 0.009518286904286, 2.261699929936025, -0.117790403624645 ] - [ -0.243771901080339, 0.130308004305393, 2.078739198000000 ] - # 14 (Mg) - [ 2.186180122215967, 0.083870631853260, 0.102180336993546 ] - [ 0.140322430853261, 2.099945577784033, 0.058599272041959 ] - [ 0.009035908495246, -0.276266661217096, 2.078739198000000 ] - # 15 (Mg) - [ 2.218582657720059, -0.121614818257546, -0.101838626728384 ] - [ -0.065163019257547, 2.067543042279942, 0.059191131582686 ] - [ 0.234735992585092, 0.145958656911703, 2.078739198000000 ] - # 16 (Mg) - [ 2.186180122215967, 0.083870631853260, 0.102180336993546 ] - [ 0.140322430853261, 2.099945577784033, 0.058599272041959 ] - [ 0.009035908495246, -0.276266661217096, 2.078739198000000 ] - # 17 (Mg) - [ 2.024425770063975, -0.046933512095714, -0.000341710265161 ] - [ 0.009518286904286, 2.261699929936025, -0.117790403624645 ] - [ -0.243771901080339, 0.130308004305393, 2.078739198000000 ] - # 18 (Mg) - [ 2.218582657720059, -0.121614818257546, -0.101838626728384 ] - [ -0.065163019257547, 2.067543042279942, 0.059191131582686 ] - [ 0.234735992585092, 0.145958656911703, 2.078739198000000 ] - # 19 (Te) - [ 4.776272090000002, 0.107397340500000, -0.000000000000000 ] - [ -0.107397340500001, 4.776272090000002, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.185920488000000 ] - # 20 (Te) - [ 4.511009690000000, 0.037134120500000, -0.000000000000000 ] - [ -0.037134120500000, 4.511009690000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.792256767999999 ] dielectric_constant: - [ 3.399380279999999, -0.000000620000000, 0.000000000000000 ] - [ 0.000000620000000, 3.399380280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.326393180000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0140121298004427, 0.0046770345263901, -0.0261110238499853 ] - [ 0.0196005398999118, -0.0160300081777307, 0.0160890544611500 ] - [ 0.0265423725440703, 0.0006190725202847, -0.0139685077566077 ] - [ -0.0058905234141571, -0.0178155358071041, 0.0234074436411381 ] - [ -0.0051852596976033, 0.0099201681292580, 0.0278334932438540 ] - [ 0.0263559132489243, 0.0136186513147192, 0.0044607368430868 ] - [ -0.0251449302518621, 0.0052779683926473, 0.0154879156853079 ] - [ 0.0137301733818838, 0.0111776427853683, 0.0242186424199647 ] - [ 0.0028604546291254, 0.0272814007775167, 0.0121467267579059 ] - [ 0.0197920077080879, -0.0201809576662441, 0.0100501432107335 ] - 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