# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/da480c2e-14d5-4da0-9536-7ea5b826d81a/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 phono3py: version: "3.21.0" 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: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 2 pair_distance: 3.83083426 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17, 18, 19, 20, 21, 22 ] - atom: 4 pair_distance: 5.41761777 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - 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atom: 31 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1481, 1482 ] - atom: 32 pair_distance: 3.90366926 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 1483, 1484, 1485, 1486 ] - atom: 35 pair_distance: 6.63559932 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1487, 1488, 1489, 1490 ] - atom: 36 pair_distance: 5.31461351 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 44 pair_distance: 5.41859688 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1503, 1504 ] - atom: 47 pair_distance: 7.66166852 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1505, 1506 ] - atom: 52 pair_distance: 9.32449898 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1507, 1508 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 1496 duplicated_supercell_ids: # 0 means perfect supercell - [ 761, 109 ] - [ 861, 110 ] - [ 762, 317 ] - [ 862, 318 ] - [ 961, 115 ] - [ 1169, 116 ] - [ 1377, 117 ] - [ 1443, 118 ] - [ 962, 323 ] - [ 1170, 324 ] - [ 1378, 325 ] - [ 1444, 326 ] - [ 963, 481 ] - [ 1171, 482 ] - [ 1379, 483 ] - [ 1445, 484 ] - [ 964, 581 ] - [ 1172, 582 ] - [ 1380, 583 ] - [ 1446, 584 ] - [ 801, 661 ] - [ 901, 662 ] - [ 802, 727 ] - [ 902, 728 ] - [ 1057, 812 ] - [ 1265, 813 ] - [ 1407, 814 ] - [ 1473, 815 ] - [ 1058, 912 ] - [ 1266, 913 ] - [ 1408, 914 ] - [ 1474, 915 ]