# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e6f5707b-2050-442c-9cf4-41d3c24fcacc/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 BaHgS2 / Pmc2_1 (26) / materials id 28007](https://mdr.nims.go.jp/datasets/b8544af7-5b81-448c-8020-2e7bb5a5ab1b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.214685410000000, 0.000000000000000, 0.000000000000000 ] # a - 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[ 0.000000000000000, -2.337158970000000, -0.146582610000000 ] - [ 0.000000000000000, 0.091504490000000, -2.207495720000000 ] - # 3 (S) - [ -4.202230920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.476418370000000, 0.344034120000000 ] - [ 0.000000000000000, 0.323847790000000, -2.186455150000000 ] - # 4 (S) - [ -4.202230920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.476418370000000, -0.344034120000000 ] - [ 0.000000000000000, -0.323847790000000, -2.186455150000000 ] - # 5 (S) - [ -1.731878570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.041809650000000, 0.105453580000000 ] - [ 0.000000000000000, -0.027849940000000, -2.313248960000000 ] - # 6 (S) - [ -2.183383820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.325780300000000, -0.028674440000000 ] - [ 0.000000000000000, -0.445235150000000, -2.841914280000000 ] - # 7 (S) - [ -2.183383820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.325780300000000, 0.028674440000000 ] - [ 0.000000000000000, 0.445235150000000, -2.841914280000000 ] - # 8 (S) - [ -1.731878570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.041809650000000, -0.105453580000000 ] - [ 0.000000000000000, 0.027849940000000, -2.313248960000000 ] - # 9 (Ba) - [ 2.815482260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.378638060000000, 0.469435080000000 ] - [ 0.000000000000000, -0.631846230000000, 2.539101910000000 ] - # 10 (Ba) - [ 2.694342650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.708320470000000, -0.625816620000000 ] - [ 0.000000000000000, 0.473490880000000, 2.788311410000000 ] - # 11 (Ba) - [ 2.815482260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.378638060000000, -0.469435080000000 ] - [ 0.000000000000000, 0.631846230000000, 2.539101910000000 ] - # 12 (Ba) - [ 2.694342650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.708320470000000, 0.625816620000000 ] - [ 0.000000000000000, -0.473490880000000, 2.788311410000000 ] - # 13 (Hg) - [ 0.950026850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.946347260000000, 0.269750970000000 ] - [ 0.000000000000000, 0.360042200000000, 2.074568610000000 ] - # 14 (Hg) - [ 0.950026850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.946347260000000, -0.269750970000000 ] - [ 0.000000000000000, -0.360042200000000, 2.074568610000000 ] - # 15 (Hg) - [ 3.448767020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.147861500000000, -0.468714500000000 ] - [ 0.000000000000000, -0.548375420000000, 2.147132180000000 ] - # 16 (Hg) - [ 3.448767020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.147861500000000, 0.468714500000000 ] - [ 0.000000000000000, 0.548375420000000, 2.147132180000000 ] dielectric_constant: - [ 7.513284080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.072974020000000, 0.000000000000000 ] - 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