# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/6f70e896-4b2d-44e4-9dbd-28ef232d0889/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 Li6MgBr8 / Fm-3m (225) / materials id 29008](https://mdr.nims.go.jp/datasets/89e5df7b-dd03-4132-bb3b-b184ccab9855) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.417617765000000, 5.417617765000000 ] # a - [ 5.417617765000000, 0.000000000000000, 5.417617765000000 ] # b - [ 5.417617765000000, 5.417617765000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Br # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.245246792255594, 0.754753207744406, 0.245246792255594 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.754753207744406, 0.245246792255594, 0.245246792255594 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.245246792255594, 0.754753207744406, 0.754753207744406 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.245246792255594, 0.245246792255594, 0.754753207744406 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.754753207744406, 0.754753207744406, 0.245246792255594 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.754753207744406, 0.245246792255594, 0.754753207744406 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.092291487086852, 0.092291487086852, 0.092291487086852 ] # a* - [ 0.092291487086852, -0.092291487086852, 0.092291487086852 ] # b* - [ 0.092291487086852, 0.092291487086852, -0.092291487086852 ] # c*unit_cell: lattice: - [ 10.835235530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.835235530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.835235530000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.500000000000000, 0.745246792255594, 0.000000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.245246792255594, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.754753207744406, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.745246792255594 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.754753207744406 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.254753207744406, 0.000000000000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 38 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 39 coordinates: [ 0.500000000000000, 0.245246792255594, 0.500000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 40 coordinates: [ 0.245246792255594, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 41 coordinates: [ 0.754753207744406, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.245246792255594 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.254753207744406 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 44 coordinates: [ 0.500000000000000, 0.754753207744406, 0.500000000000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 45 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 47 coordinates: [ 0.000000000000000, 0.745246792255594, 0.500000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 48 coordinates: [ 0.745246792255594, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 49 coordinates: [ 0.254753207744406, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.245246792255594 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.254753207744406 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 52 coordinates: [ 0.000000000000000, 0.254753207744406, 0.500000000000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 53 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.245246792255594, 0.000000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 56 coordinates: [ 0.745246792255594, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 57 coordinates: [ 0.254753207744406, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.745246792255594 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.754753207744406 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 60 coordinates: [ 0.000000000000000, 0.754753207744406, 0.000000000000000 ] mass: 79.904000 reduced_to: 36supercell: lattice: - [ 10.835235530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.835235530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.835235530000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.500000000000000, 0.745246792255594, 0.000000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.245246792255594, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.754753207744406, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.745246792255594 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.754753207744406 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.254753207744406, 0.000000000000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 38 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 39 coordinates: [ 0.500000000000000, 0.245246792255594, 0.500000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 40 coordinates: [ 0.245246792255594, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 41 coordinates: [ 0.754753207744406, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.245246792255594 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.254753207744406 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 44 coordinates: [ 0.500000000000000, 0.754753207744406, 0.500000000000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 45 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 47 coordinates: [ 0.000000000000000, 0.745246792255594, 0.500000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 48 coordinates: [ 0.745246792255594, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 49 coordinates: [ 0.254753207744406, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.245246792255594 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.254753207744406 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 52 coordinates: [ 0.000000000000000, 0.254753207744406, 0.500000000000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 53 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.245246792255594, 0.000000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 56 coordinates: [ 0.745246792255594, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 57 coordinates: [ 0.254753207744406, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.745246792255594 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.754753207744406 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 60 coordinates: [ 0.000000000000000, 0.754753207744406, 0.000000000000000 ] mass: 79.904000 reduced_to: 36nac: born_effective_charge: - # 1 (Li) - [ 1.222669900666667, 0.000000000000000, 0.154458340000001 ] - [ 0.000000000000000, 1.224184970666671, 0.000000000000000 ] - [ 0.154458340000001, 0.000000000000000, 1.222669900666667 ] - # 2 (Li) - [ 1.224184970666671, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.222669900666667, -0.154458340000001 ] - [ 0.000000000000000, -0.154458340000001, 1.222669900666667 ] - # 3 (Li) - [ 1.224184970666671, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.222669900666667, 0.154458340000001 ] - [ 0.000000000000000, 0.154458340000001, 1.222669900666667 ] - # 4 (Li) - [ 1.222669900666667, 0.000000000000000, -0.154458340000001 ] - [ 0.000000000000000, 1.224184970666671, 0.000000000000000 ] - [ -0.154458340000001, 0.000000000000000, 1.222669900666667 ] - # 5 (Li) - [ 1.222669900666667, -0.154458340000001, 0.000000000000000 ] - [ -0.154458340000001, 1.222669900666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.224184970666671 ] - # 6 (Li) - [ 1.222669900666667, 0.154458340000001, 0.000000000000000 ] - [ 0.154458340000001, 1.222669900666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.224184970666671 ] - # 7 (Mg) - [ 2.022410030666670, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.022410030666670, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.022410030666670 ] - # 8 (Br) - [ -1.219595599333330, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.219595599333330, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.219595599333330 ] - # 9 (Br) - [ -1.219595599333330, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.219595599333330, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.219595599333330 ] - # 10 (Br) - [ -1.203724049333336, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.053686089333338, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.203724049333336 ] - # 11 (Br) - [ -1.053686089333337, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.203724049333336, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.203724049333336 ] - # 12 (Br) - [ -1.053686089333337, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.203724049333336, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.203724049333336 ] - # 13 (Br) - [ -1.203724049333336, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.203724049333336, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.053686089333337 ] - # 14 (Br) - [ -1.203724049333336, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.203724049333336, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.053686089333337 ] - # 15 (Br) - [ -1.203724049333336, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.053686089333338, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.203724049333336 ] dielectric_constant: - [ 3.529147219999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.529147219999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.529147219999999 ] unit_conversion_factor: 14.399652dataset: displacements: - 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