# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d94057eb-4dad-4460-bf44-3811f5fbbb93/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 BaH5BrO3 / P4/nmm (129) / materials id 642844](https://mdr.nims.go.jp/datasets/0de6501e-49e7-48c5-a976-216390f729e9) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"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, 1 ]primitive_cell: lattice: - [ 4.541777800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.541777800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.841261480000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.812067839503209 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.187932160496791 ] mass: 137.327000 - symbol: H # 3 coordinates: [ 0.184020798282593, 0.000000000000000, 0.627294501729407 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.815979201717407, 0.000000000000000, 0.627294501729407 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.684020798282593, 0.627294501729407 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.315979201717407, 0.627294501729407 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.315979201717407, 0.500000000000000, 0.372705498270593 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.684020798282593, 0.500000000000000, 0.372705498270593 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.815979201717407, 0.372705498270593 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.184020798282593, 0.372705498270593 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.490776392657751 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509223607342249 ] mass: 1.007940 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.905435906430833 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.094564093569167 ] mass: 79.904000 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677486205537188 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.677486205537188 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322513794462812 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322513794462812 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.573095154400232 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.426904845599768 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.220178098541060, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.220178098541060, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084450461776307 ] # c*unit_cell: lattice: - [ 4.541777800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.541777800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.841261480000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.812067839503209 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.187932160496791 ] mass: 137.327000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.184020798282593, 0.000000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.815979201717407, 0.000000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.684020798282593, 0.627294501729407 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.315979201717407, 0.627294501729407 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.315979201717407, 0.500000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.684020798282593, 0.500000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.815979201717407, 0.372705498270593 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.184020798282593, 0.372705498270593 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.490776392657751 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509223607342249 ] mass: 1.007940 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.905435906430833 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.094564093569167 ] mass: 79.904000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.573095154400232 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.426904845599768 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.083555600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.083555600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.841261480000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.812067839503209 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.812067839503209 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.812067839503209 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.812067839503209 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.187932160496791 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.187932160496791 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.187932160496791 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.187932160496791 ] mass: 137.327000 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.092010399141296, 0.000000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.592010399141296, 0.000000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.092010399141296, 0.500000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.592010399141296, 0.500000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.407989600858704, 0.000000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.907989600858704, 0.000000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.407989600858704, 0.500000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.907989600858704, 0.500000000000000, 0.627294501729407 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.250000000000000, 0.342010399141296, 0.627294501729407 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.750000000000000, 0.342010399141296, 0.627294501729407 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.250000000000000, 0.842010399141296, 0.627294501729407 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.750000000000000, 0.842010399141296, 0.627294501729407 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.250000000000000, 0.157989600858704, 0.627294501729407 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.750000000000000, 0.157989600858704, 0.627294501729407 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.250000000000000, 0.657989600858704, 0.627294501729407 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.750000000000000, 0.657989600858704, 0.627294501729407 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.157989600858704, 0.250000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.657989600858704, 0.250000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.157989600858704, 0.750000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.657989600858704, 0.750000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.342010399141296, 0.250000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.842010399141296, 0.250000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.342010399141296, 0.750000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.842010399141296, 0.750000000000000, 0.372705498270593 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.407989600858704, 0.372705498270593 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.407989600858704, 0.372705498270593 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.000000000000000, 0.907989600858704, 0.372705498270593 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.907989600858704, 0.372705498270593 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.000000000000000, 0.092010399141296, 0.372705498270593 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.092010399141296, 0.372705498270593 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.592010399141296, 0.372705498270593 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.592010399141296, 0.372705498270593 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.490776392657751 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.490776392657751 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.490776392657751 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.490776392657751 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.509223607342249 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.509223607342249 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.509223607342249 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.509223607342249 ] mass: 1.007940 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.905435906430833 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.905435906430833 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.905435906430833 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.905435906430833 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.094564093569167 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.094564093569167 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.094564093569167 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.094564093569167 ] mass: 79.904000 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.677486205537188 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322513794462812 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.573095154400232 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.573095154400232 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.573095154400232 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.573095154400232 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.426904845599768 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.426904845599768 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.426904845599768 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.426904845599768 ] mass: 15.999400 reduced_to: 77nac: born_effective_charge: - # 1 (Ba) - [ 2.621938918999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.621938918999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.335213421000000 ] - # 2 (Ba) - [ 2.621938918999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.621938918999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.335213421000000 ] - # 3 (H) - [ 1.353540679000001, 0.000000000000000, -0.598938600000000 ] - [ 0.000000000000000, 0.315614719000000, 0.000000000000000 ] - [ -0.581767700000000, 0.000000000000000, 0.558833931000000 ] - # 4 (H) - [ 1.353540679000001, 0.000000000000000, 0.598938600000000 ] - [ 0.000000000000000, 0.315614719000000, 0.000000000000000 ] - [ 0.581767700000000, 0.000000000000000, 0.558833931000000 ] - # 5 (H) - [ 0.315614719000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.353540679000001, -0.598938600000000 ] - [ 0.000000000000000, -0.581767700000000, 0.558833931000000 ] - # 6 (H) - [ 0.315614719000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.353540679000001, 0.598938600000000 ] - [ 0.000000000000000, 0.581767700000000, 0.558833931000000 ] - # 7 (H) - [ 1.353540679000001, 0.000000000000000, -0.598938600000000 ] - [ 0.000000000000000, 0.315614719000000, 0.000000000000000 ] - [ -0.581767700000000, 0.000000000000000, 0.558833931000000 ] - # 8 (H) - [ 1.353540679000001, 0.000000000000000, 0.598938600000000 ] - [ 0.000000000000000, 0.315614719000000, 0.000000000000000 ] - [ 0.581767700000000, 0.000000000000000, 0.558833931000000 ] - # 9 (H) - [ 0.315614719000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.353540679000001, -0.598938600000000 ] - [ 0.000000000000000, -0.581767700000000, 0.558833931000000 ] - # 10 (H) - [ 0.315614719000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.353540679000001, 0.598938600000000 ] - [ 0.000000000000000, 0.581767700000000, 0.558833931000000 ] - # 11 (H) - [ 0.349670239000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.349670239000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.268727761000000 ] - # 12 (H) - [ 0.349670239000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.349670239000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.268727761000000 ] - # 13 (Br) - [ -1.307698831000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.307698831000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.941392899000000 ] - # 14 (Br) - [ -1.307698831000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.307698831000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.941392899000000 ] - # 15 (O) - [ -1.947767051000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.317403641000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.336234549000000 ] - # 16 (O) - [ -1.317403641000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.947767051000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.336234549000000 ] - # 17 (O) - [ -1.947767051000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.317403641000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.336234549000000 ] - # 18 (O) - [ -1.317403641000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.947767051000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.336234549000000 ] - # 19 (O) - [ -1.737050431000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.737050431000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225414909000000 ] - # 20 (O) - [ -1.737050431000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.737050431000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225414909000000 ] dielectric_constant: - [ 3.117926830000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.117926830000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.886147510000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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atom: 41 pair_distance: 0.97475798 displacements: - [ 0.0060865329256099, 0.0000000000000000, 0.0079343630459834 ] - [ -0.0060865329256099, 0.0000000000000000, -0.0079343630459834 ] displacement_ids: [ 6263, 6264 ] - atom: 42 pair_distance: 4.64520169 displacements: - [ 0.0051992054465803, 0.0051992054465803, 0.0067776489617345 ] - [ -0.0051992054465803, -0.0051992054465803, -0.0067776489617345 ] displacement_ids: [ 6265, 6266 ] - atom: 44 pair_distance: 6.49658713 displacements: - [ 0.0060865329256099, 0.0000000000000000, 0.0079343630459834 ] - [ -0.0060865329256099, 0.0000000000000000, -0.0079343630459834 ] displacement_ids: [ 6267, 6268 ] - atom: 45 pair_distance: 3.29937756 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6269, 6270, 6271, 6272 ] - atom: 49 pair_distance: 3.93533375 displacements: - [ 0.0060865329256099, 0.0000000000000000, 0.0079343630459834 ] - [ -0.0060865329256099, 0.0000000000000000, -0.0079343630459834 ] displacement_ids: [ 6273, 6274 ] - atom: 50 pair_distance: 6.00954218 displacements: - [ 0.0051992054465803, 0.0051992054465803, 0.0067776489617345 ] - [ -0.0051992054465803, -0.0051992054465803, -0.0067776489617345 ] displacement_ids: [ 6275, 6276 ] - atom: 52 pair_distance: 7.53275135 displacements: - [ 0.0060865329256099, 0.0000000000000000, 0.0079343630459834 ] - [ -0.0060865329256099, 0.0000000000000000, -0.0079343630459834 ] displacement_ids: [ 6277, 6278 ] - atom: 53 pair_distance: 6.51322433 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6279, 6280, 6281, 6282 ] - atom: 57 pair_distance: 2.58552380 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: [ 6283, 6284, 6285, 6286 ] - atom: 59 pair_distance: 5.22615336 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: [ 6287, 6288, 6289, 6290 ] - atom: 65 pair_distance: 3.73647009 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: [ 6291, 6292, 6293, 6294 ] - atom: 66 pair_distance: 5.88123748 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: [ 6295, 6296, 6297, 6298 ] - atom: 73 pair_distance: 0.00000000 displacements: - [ 0.0060865329256099, 0.0000000000000000, 0.0079343630459834 ] - [ -0.0060865329256099, 0.0000000000000000, -0.0079343630459834 ] displacement_ids: [ 6299, 6300 ] - atom: 74 pair_distance: 4.54177780 displacements: - [ 0.0051992054465803, 0.0051992054465803, 0.0067776489617345 ] - [ -0.0051992054465803, -0.0051992054465803, -0.0067776489617345 ] displacement_ids: [ 6301, 6302 ] - atom: 76 pair_distance: 6.42304376 displacements: - [ 0.0060865329256099, 0.0000000000000000, 0.0079343630459834 ] - [ -0.0060865329256099, 0.0000000000000000, -0.0079343630459834 ] displacement_ids: [ 6303, 6304 ] - atom: 77 pair_distance: 3.64835616 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6305, 6306, 6307, 6308 ]displacement_pair_info: number_of_singles: 28 number_of_pairs: 6280 duplicated_supercell_ids: # 0 means perfect supercell - [ 741, 57 ] - [ 1013, 58 ] - [ 1285, 59 ] - [ 1765, 60 ] - [ 2245, 61 ] - [ 2517, 62 ] - [ 742, 329 ] - [ 1014, 330 ] - [ 1286, 331 ] - [ 1766, 332 ] - [ 2246, 333 ] - [ 2518, 334 ] - [ 745, 583 ] - [ 1017, 584 ] - [ 1289, 585 ] - [ 1769, 586 ] - [ 2249, 587 ] - [ 2521, 588 ] - [ 746, 667 ] - [ 1018, 668 ] - [ 1290, 669 ] - [ 1770, 670 ] - [ 2250, 671 ] - [ 2522, 672 ] - [ 2789, 161 ] - [ 3061, 162 ] - [ 3333, 165 ] - [ 3417, 166 ] - [ 2790, 433 ] - [ 3062, 434 ] - [ 3334, 437 ] - [ 3418, 438 ] - [ 2793, 611 ] - [ 3065, 612 ] - 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