# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/47b62067-ea5c-4741-a204-55632c3f3c18/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 Li6FeCl8 / Fm-3m (225) / materials id 28828](https://mdr.nims.go.jp/datasets/15ebab01-3559-4ff8-b3fd-965ce973b5ad) ## 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, 5.014348465000000, 5.014348465000000 ] # a - [ 5.014348465000000, 0.000000000000000, 5.014348465000000 ] # b - [ 5.014348465000000, 5.014348465000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.229460148623574, 0.229460148623574, 0.770539851376426 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.770539851376425, 0.229460148623575, 0.229460148623575 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.770539851376426, 0.770539851376426, 0.229460148623574 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.229460148623574, 0.770539851376426, 0.229460148623574 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.770539851376425, 0.229460148623575, 0.770539851376425 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.229460148623574, 0.770539851376426, 0.770539851376426 ] mass: 35.453000 - symbol: Fe # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reciprocal_lattice: # without 2pi - [ -0.099713851857322, 0.099713851857322, 0.099713851857322 ] # a* - [ 0.099713851857322, -0.099713851857322, 0.099713851857322 ] # b* - [ 0.099713851857322, 0.099713851857322, -0.099713851857322 ] # c*unit_cell: lattice: - [ 10.028696930000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.028696930000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.028696930000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Cl # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.729460148623574 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.229460148623575, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770539851376426 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.500000000000000, 0.729460148623574, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.500000000000000, 0.270539851376425, 0.000000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.770539851376426, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229460148623575 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 36 coordinates: [ 0.229460148623575, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.270539851376425 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 38 coordinates: [ 0.500000000000000, 0.229460148623575, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 39 coordinates: [ 0.500000000000000, 0.770539851376426, 0.500000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 40 coordinates: [ 0.770539851376426, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 41 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229460148623575 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 43 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 44 coordinates: [ 0.729460148623574, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270539851376425 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 46 coordinates: [ 0.000000000000000, 0.729460148623574, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 47 coordinates: [ 0.000000000000000, 0.270539851376425, 0.500000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 48 coordinates: [ 0.270539851376425, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 49 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729460148623574 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 51 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 52 coordinates: [ 0.729460148623574, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770539851376426 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 54 coordinates: [ 0.000000000000000, 0.229460148623575, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.770539851376426, 0.000000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 56 coordinates: [ 0.270539851376425, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 32 - symbol: Fe # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 57 - symbol: Fe # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 57 - symbol: Fe # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 57 - symbol: Fe # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 57supercell: lattice: - [ 10.028696930000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.028696930000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.028696930000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Cl # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.729460148623574 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.229460148623575, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770539851376426 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.500000000000000, 0.729460148623574, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.500000000000000, 0.270539851376425, 0.000000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.770539851376426, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229460148623575 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 36 coordinates: [ 0.229460148623575, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.270539851376425 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 38 coordinates: [ 0.500000000000000, 0.229460148623575, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 39 coordinates: [ 0.500000000000000, 0.770539851376426, 0.500000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 40 coordinates: [ 0.770539851376426, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 41 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229460148623575 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 43 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 44 coordinates: [ 0.729460148623574, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270539851376425 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 46 coordinates: [ 0.000000000000000, 0.729460148623574, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 47 coordinates: [ 0.000000000000000, 0.270539851376425, 0.500000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 48 coordinates: [ 0.270539851376425, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 49 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729460148623574 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 51 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 52 coordinates: [ 0.729460148623574, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770539851376426 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 54 coordinates: [ 0.000000000000000, 0.229460148623575, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.770539851376426, 0.000000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 56 coordinates: [ 0.270539851376425, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 32 - symbol: Fe # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 57 - symbol: Fe # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 57 - symbol: Fe # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 57 - symbol: Fe # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 57nac: born_effective_charge: - # 1 (Li) - [ 1.190463359333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.146210059333331, 0.373342139999999 ] - [ 0.000000000000000, 0.373342139999999, 1.146210059333331 ] - # 2 (Li) - [ 1.146210059333331, 0.373342139999999, 0.000000000000000 ] - [ 0.373342139999999, 1.146210059333331, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.190463359333333 ] - # 3 (Li) - [ 1.146210059333331, -0.373342139999999, 0.000000000000000 ] - [ -0.373342139999999, 1.146210059333331, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.190463359333333 ] - # 4 (Li) - [ 1.190463359333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.146210059333331, -0.373342139999999 ] - [ 0.000000000000000, -0.373342139999999, 1.146210059333331 ] - # 5 (Li) - [ 1.146210059333331, 0.000000000000000, 0.373342139999999 ] - [ 0.000000000000000, 1.190463359333333, 0.000000000000000 ] - [ 0.373342139999999, 0.000000000000000, 1.146210059333331 ] - # 6 (Li) - [ 1.146210059333331, 0.000000000000000, -0.373342139999999 ] - [ 0.000000000000000, 1.190463359333333, 0.000000000000000 ] - [ -0.373342139999999, 0.000000000000000, 1.146210059333331 ] - # 7 (Cl) - [ -1.151681840666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.151681840666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151681840666666 ] - # 8 (Cl) - [ -0.823506540666664, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.823506540666664, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.993100260666667 ] - # 9 (Cl) - [ -1.151681840666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.151681840666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.151681840666666 ] - # 10 (Cl) - [ -0.993100260666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.823506540666664, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.823506540666664 ] - # 11 (Cl) - [ -0.823506540666664, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.823506540666664, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.993100260666667 ] - # 12 (Cl) - [ -0.823506540666664, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.993100260666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.823506540666664 ] - # 13 (Cl) - [ -0.823506540666664, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.993100260666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.823506540666664 ] - # 14 (Cl) - [ -0.993100260666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.823506540666664, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.823506540666664 ] - # 15 (Fe) - [ 0.617823409333336, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.617823409333336, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.617823409333336 ] dielectric_constant: - [ 3.374478149999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.374478149999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.374478149999998 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 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: 6.14129757 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: 3 pair_distance: 3.54567980 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 37 pair_distance: 5.70131033 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: [ 1489, 1490, 1491, 1492 ] - atom: 40 pair_distance: 7.45538996 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1493, 1494 ] - atom: 41 pair_distance: 4.34255315 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 1495, 1496, 1497, 1498 ] - atom: 44 pair_distance: 5.70131033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1499, 1500 ] - atom: 48 pair_distance: 5.70131033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1501, 1502 ] - atom: 57 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1503, 1504 ] - atom: 58 pair_distance: 7.09135961 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1505, 1506 ] - atom: 59 pair_distance: 7.09135961 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1507, 1508 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 1496 duplicated_supercell_ids: # 0 means perfect supercell - 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