# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8050d503-bdfa-488f-9629-cdb0631ba23a/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 Er(ClO4)3 / P6_3/m (176) / materials id 29888](https://mdr.nims.go.jp/datasets/40839fe9-ed95-474d-b995-e5beb151460d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"primitive_matrix:- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.234174559159959, 0.000000000000000, 0.000000000000000 ] # a - 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[ 0.178738377576427, -0.747702372480358, 0.150714578332928 ] - [ -1.103833916374839, 0.114767660523717, -2.191650670625000 ] - # 18 (O) - [ -1.516425481477975, 0.165568700701429, 0.986629309088763 ] - [ 0.178738377576427, -0.747702372480358, -0.150714578332928 ] - [ 1.103833916374839, -0.114767660523717, -2.191650670625000 ] - # 19 (O) - [ -1.088972487975473, -0.425528478441010, -0.623837308101357 ] - [ -0.412358801566007, -1.175155365982860, -0.779088756622691 ] - [ -0.651308667733867, -0.898564382877623, -2.191650670625000 ] - # 20 (O) - [ -0.790793811484052, 0.240205262427082, 0.362792000987406 ] - [ 0.253374939302080, -1.473334042474281, -0.929803334955619 ] - [ 0.452525248640972, -1.013332043401340, -2.191650670625000 ] - # 21 (O) - [ -0.790793811484052, 0.240205262427082, -0.362792000987406 ] - [ 0.253374939302080, -1.473334042474281, 0.929803334955619 ] - [ -0.452525248640972, 1.013332043401340, -2.191650670625000 ] - # 22 (O) - [ -1.088972487975473, -0.425528478441010, 0.623837308101357 ] - [ -0.412358801566007, -1.175155365982860, 0.779088756622691 ] - [ 0.651308667733867, 0.898564382877623, -2.191650670625000 ] - # 23 (O) - [ -1.516425481477975, 0.165568700701429, -0.986629309088763 ] - [ 0.178738377576427, -0.747702372480358, 0.150714578332928 ] - [ -1.103833916374839, 0.114767660523717, -2.191650670625000 ] - # 24 (O) - [ -1.516425481477975, 0.165568700701429, 0.986629309088763 ] - [ 0.178738377576427, -0.747702372480358, -0.150714578332928 ] - [ 1.103833916374839, -0.114767660523717, -2.191650670625000 ] - # 25 (Cl) - [ 3.645831213532882, -1.052043098626984, 0.000000000000000 ] - [ -0.195967161751979, 3.171611069175452, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.957239169375001 ] - # 26 (Cl) - [ 2.749761810428903, -0.321378749342690, 0.000000000000000 ] - [ 0.534697187532309, 4.067680472279427, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.957239169375001 ] - # 27 (Cl) - [ 3.830570400100715, 0.089307942657169, 0.000000000000000 ] - [ 0.945383879532165, 2.986871882607618, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.957239169375001 ] - # 28 (Cl) - [ 3.830570400100715, 0.089307942657169, 0.000000000000000 ] - [ 0.945383879532165, 2.986871882607618, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.957239169375001 ] - # 29 (Cl) - [ 2.749761810428903, -0.321378749342690, 0.000000000000000 ] - [ 0.534697187532309, 4.067680472279427, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.957239169375001 ] - # 30 (Cl) - [ 3.645831213532882, -1.052043098626984, 0.000000000000000 ] - [ -0.195967161751979, 3.171611069175452, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.957239169375001 ] - # 31 (Er) - [ 4.149943879687499, 0.633112341562503, 0.000000000000000 ] - [ -0.633112341562498, 4.149943879687499, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.432053269374999 ] - # 32 (Er) - [ 4.149943879687499, 0.633112341562503, 0.000000000000000 ] - [ -0.633112341562498, 4.149943879687499, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.432053269374999 ] dielectric_constant: - [ 2.671877809999999, 0.000000950000000, 0.000000000000000 ] - [ -0.000000950000000, 2.671877809999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.870693620000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0090664206360322, -0.0223603458761490, 0.0178273651768711 ] - [ 0.0184558424608587, 0.0168675623636673, 0.0165791199696413 ] - [ 0.0098244603724715, 0.0219506772781638, 0.0179345405689591 ] - [ -0.0286394478375000, -0.0089306475949021, -0.0001598783874829 ] - [ 0.0208806894776016, -0.0215341739027087, 0.0005255104831252 ] - [ -0.0272646324303843, -0.0068935578224238, 0.0104459886552177 ] - [ 0.0128022972924132, 0.0253064086519525, -0.0097819663246739 ] - [ 0.0123844078303860, -0.0176898909652094, -0.0208253259357369 ] - [ 0.0027518186175770, -0.0206618151312896, -0.0215758404187732 ] - [ -0.0166535204179995, 0.0091469139032929, 0.0232162491314385 ] - 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