# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/89be4033-f08b-4d5c-a0b2-5efff52f044a/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 H4BrN / P-43m (215) / materials id 36248](https://mdr.nims.go.jp/datasets/75fc0632-5947-404c-bda0-d01d4a2199a6) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43m" number: 215 Hall_symbol: "P -4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.959197800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.959197800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.959197800000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: H # 2 coordinates: [ 0.152770763432420, 0.152770763432420, 0.847229236567580 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.152770763432420, 0.847229236567580, 0.152770763432420 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.847229236567580, 0.152770763432420, 0.152770763432420 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.847229236567580, 0.847229236567580, 0.847229236567580 ] mass: 1.007940 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.252576418384553, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252576418384553, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.252576418384553 ] # c*unit_cell: lattice: - [ 3.959197800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.959197800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.959197800000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.152770763432420, 0.152770763432420, 0.847229236567580 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.152770763432420, 0.847229236567580, 0.152770763432420 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.847229236567580, 0.152770763432420, 0.152770763432420 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.847229236567580, 0.847229236567580, 0.847229236567580 ] mass: 1.007940 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 6supercell: lattice: - [ 7.918395600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.918395600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.918395600000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.076385381716210, 0.076385381716210, 0.423614618283790 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.576385381716210, 0.076385381716210, 0.423614618283790 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.076385381716210, 0.576385381716210, 0.423614618283790 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.576385381716210, 0.576385381716210, 0.423614618283790 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.076385381716210, 0.076385381716210, 0.923614618283790 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.576385381716210, 0.076385381716210, 0.923614618283790 ] mass: 1.007940 reduced_to: 9 - symbol: H # 15 coordinates: [ 0.076385381716210, 0.576385381716210, 0.923614618283790 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.576385381716210, 0.576385381716210, 0.923614618283790 ] mass: 1.007940 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.076385381716210, 0.423614618283790, 0.076385381716210 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.576385381716210, 0.423614618283790, 0.076385381716210 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.076385381716210, 0.923614618283790, 0.076385381716210 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.576385381716210, 0.923614618283790, 0.076385381716210 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.076385381716210, 0.423614618283790, 0.576385381716210 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.576385381716210, 0.423614618283790, 0.576385381716210 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.076385381716210, 0.923614618283790, 0.576385381716210 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.576385381716210, 0.923614618283790, 0.576385381716210 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.423614618283790, 0.076385381716210, 0.076385381716210 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.923614618283790, 0.076385381716210, 0.076385381716210 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.423614618283790, 0.576385381716210, 0.076385381716210 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.923614618283790, 0.576385381716210, 0.076385381716210 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.423614618283790, 0.076385381716210, 0.576385381716210 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.923614618283790, 0.076385381716210, 0.576385381716210 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.423614618283790, 0.576385381716210, 0.576385381716210 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.923614618283790, 0.576385381716210, 0.576385381716210 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.423614618283790, 0.423614618283790, 0.423614618283790 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.923614618283790, 0.423614618283790, 0.423614618283790 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.423614618283790, 0.923614618283790, 0.423614618283790 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.923614618283790, 0.923614618283790, 0.423614618283790 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.423614618283790, 0.423614618283790, 0.923614618283790 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.923614618283790, 0.423614618283790, 0.923614618283790 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.423614618283790, 0.923614618283790, 0.923614618283790 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.923614618283790, 0.923614618283790, 0.923614618283790 ] mass: 1.007940 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 41nac: born_effective_charge: - # 1 (Br) - [ -1.258913740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.258913740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.258913740000000 ] - # 2 (H) - [ 0.573794590000000, 0.306991550000000, -0.306991550000000 ] - [ 0.306991550000000, 0.573794590000000, -0.306991550000000 ] - [ -0.306991550000000, -0.306991550000000, 0.573794590000000 ] - # 3 (H) - [ 0.573794590000000, -0.306991550000000, 0.306991550000000 ] - [ -0.306991550000000, 0.573794590000000, -0.306991550000000 ] - [ 0.306991550000000, -0.306991550000000, 0.573794590000000 ] - # 4 (H) - [ 0.573794590000000, -0.306991550000000, -0.306991550000000 ] - [ -0.306991550000000, 0.573794590000000, 0.306991550000000 ] - [ -0.306991550000000, 0.306991550000000, 0.573794590000000 ] - # 5 (H) - [ 0.573794590000000, 0.306991550000000, 0.306991550000000 ] - [ 0.306991550000000, 0.573794590000000, 0.306991550000000 ] - [ 0.306991550000000, 0.306991550000000, 0.573794590000000 ] - # 6 (N) - [ -1.036264620000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.036264620000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.036264620000001 ] dielectric_constant: - [ 3.258527259999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.258527259999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.258527259999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0089147075529564, 0.0033557584304249, -0.0030441541685489 ] - [ -0.0060516028990557, -0.0060611423691947, 0.0051614586632553 ] - 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