# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4dc4cba6-1a0a-45b0-8ecc-4ef13d8aae43/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 NaBH4 / P4_2/nmc (137) / materials id 38725](https://mdr.nims.go.jp/datasets/639bdf8c-f773-4ec3-b448-c643f45f53ca) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.225706530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.225706530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.757973150000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.738407803697080, 0.377731193281377 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.761592196302920, 0.000000000000000, 0.877731193281377 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.761592196302920, 0.122268806718623 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.238407803697080, 0.122268806718623 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.238407803697080, 0.000000000000000, 0.877731193281377 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.261592196302920, 0.500000000000000, 0.622268806718623 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.261592196302920, 0.377731193281377 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.738407803697080, 0.500000000000000, 0.622268806718623 ] mass: 1.007940 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.236646817023519, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236646817023519, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173672223532338 ] # c*unit_cell: lattice: - [ 4.225706530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.225706530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.757973150000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.738407803697080, 0.377731193281377 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.761592196302920, 0.000000000000000, 0.877731193281377 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.761592196302920, 0.122268806718623 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.238407803697080, 0.122268806718623 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.238407803697080, 0.000000000000000, 0.877731193281377 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.261592196302920, 0.500000000000000, 0.622268806718623 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.261592196302920, 0.377731193281377 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.738407803697080, 0.500000000000000, 0.622268806718623 ] mass: 1.007940 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12supercell: lattice: - [ 8.451413060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.451413060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.515946300000000 ] # c points: - symbol: B # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.250000000000000, 0.369203901848540, 0.188865596640688 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.750000000000000, 0.369203901848540, 0.188865596640688 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.250000000000000, 0.869203901848540, 0.188865596640688 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.750000000000000, 0.869203901848540, 0.188865596640688 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.250000000000000, 0.369203901848540, 0.688865596640688 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.750000000000000, 0.369203901848540, 0.688865596640688 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.250000000000000, 0.869203901848540, 0.688865596640688 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.750000000000000, 0.869203901848540, 0.688865596640688 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.380796098151460, 0.000000000000000, 0.438865596640689 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.880796098151460, 0.000000000000000, 0.438865596640689 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.380796098151460, 0.500000000000000, 0.438865596640689 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.880796098151460, 0.500000000000000, 0.438865596640689 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.380796098151460, 0.000000000000000, 0.938865596640688 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.880796098151460, 0.000000000000000, 0.938865596640688 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.380796098151460, 0.500000000000000, 0.938865596640688 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.880796098151460, 0.500000000000000, 0.938865596640688 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.380796098151460, 0.061134403359312 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.380796098151460, 0.061134403359312 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.000000000000000, 0.880796098151460, 0.061134403359312 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.880796098151460, 0.061134403359312 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.000000000000000, 0.380796098151460, 0.561134403359312 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.380796098151460, 0.561134403359312 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.880796098151460, 0.561134403359312 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.880796098151460, 0.561134403359312 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.119203901848540, 0.061134403359312 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.500000000000000, 0.119203901848540, 0.061134403359312 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.619203901848540, 0.061134403359312 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.500000000000000, 0.619203901848540, 0.061134403359312 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.000000000000000, 0.119203901848540, 0.561134403359312 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.500000000000000, 0.119203901848540, 0.561134403359312 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.000000000000000, 0.619203901848540, 0.561134403359312 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.500000000000000, 0.619203901848540, 0.561134403359312 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.119203901848540, 0.000000000000000, 0.438865596640689 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.619203901848540, 0.000000000000000, 0.438865596640689 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.119203901848540, 0.500000000000000, 0.438865596640689 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.619203901848540, 0.500000000000000, 0.438865596640689 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.119203901848540, 0.000000000000000, 0.938865596640688 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.619203901848540, 0.000000000000000, 0.938865596640688 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.119203901848540, 0.500000000000000, 0.938865596640688 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.619203901848540, 0.500000000000000, 0.938865596640688 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.130796098151460, 0.250000000000000, 0.311134403359311 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.630796098151460, 0.250000000000000, 0.311134403359311 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.130796098151460, 0.750000000000000, 0.311134403359311 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.630796098151460, 0.750000000000000, 0.311134403359311 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.130796098151460, 0.250000000000000, 0.811134403359312 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.630796098151460, 0.250000000000000, 0.811134403359312 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.130796098151460, 0.750000000000000, 0.811134403359312 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.630796098151460, 0.750000000000000, 0.811134403359312 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.250000000000000, 0.130796098151460, 0.188865596640688 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.750000000000000, 0.130796098151460, 0.188865596640688 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.250000000000000, 0.630796098151460, 0.188865596640688 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.750000000000000, 0.630796098151460, 0.188865596640688 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.250000000000000, 0.130796098151460, 0.688865596640688 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.750000000000000, 0.130796098151460, 0.688865596640688 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.250000000000000, 0.630796098151460, 0.688865596640688 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.750000000000000, 0.630796098151460, 0.688865596640688 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.369203901848540, 0.250000000000000, 0.311134403359311 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.869203901848540, 0.250000000000000, 0.311134403359311 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.369203901848540, 0.750000000000000, 0.311134403359311 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.869203901848540, 0.750000000000000, 0.311134403359311 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.369203901848540, 0.250000000000000, 0.811134403359312 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.869203901848540, 0.250000000000000, 0.811134403359312 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.369203901848540, 0.750000000000000, 0.811134403359312 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.869203901848540, 0.750000000000000, 0.811134403359312 ] mass: 1.007940 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 89nac: born_effective_charge: - # 1 (B) - [ 0.074059121666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.074059121666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.052260491666667 ] - # 2 (B) - [ 0.074059121666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.074059121666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.052260491666667 ] - # 3 (H) - [ -0.163300158333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.421515698333333, 0.198988480000000 ] - [ 0.000000000000000, 0.177207810000000, -0.289231588333333 ] - # 4 (H) - [ -0.421515698333333, 0.000000000000000, -0.198988480000000 ] - [ 0.000000000000000, -0.163300158333333, 0.000000000000000 ] - [ -0.177207810000000, 0.000000000000000, -0.289231588333333 ] - # 5 (H) - [ -0.163300158333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.421515698333333, 0.198988480000000 ] - [ 0.000000000000000, 0.177207810000000, -0.289231588333333 ] - # 6 (H) - [ -0.163300158333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.421515698333333, -0.198988480000000 ] - [ 0.000000000000000, -0.177207810000000, -0.289231588333333 ] - # 7 (H) - [ -0.421515698333333, 0.000000000000000, 0.198988480000000 ] - [ 0.000000000000000, -0.163300158333333, 0.000000000000000 ] - [ 0.177207810000000, 0.000000000000000, -0.289231588333333 ] - # 8 (H) - [ -0.421515698333333, 0.000000000000000, 0.198988480000000 ] - [ 0.000000000000000, -0.163300158333333, 0.000000000000000 ] - [ 0.177207810000000, 0.000000000000000, -0.289231588333333 ] - # 9 (H) - [ -0.163300158333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.421515698333333, -0.198988480000000 ] - [ 0.000000000000000, -0.177207810000000, -0.289231588333333 ] - # 10 (H) - [ -0.421515698333333, 0.000000000000000, -0.198988480000000 ] - [ 0.000000000000000, -0.163300158333333, 0.000000000000000 ] - [ -0.177207810000000, 0.000000000000000, -0.289231588333333 ] - # 11 (Na) - [ 1.095572591666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.095572591666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.104665861666667 ] - # 12 (Na) - [ 1.095572591666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.095572591666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.104665861666667 ] dielectric_constant: - [ 2.724167100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.724167100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.638979750000000 ] 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: [ 15, 16, 17, 18 ] - atom: 2 pair_distance: 4.22570653 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: [ 19, 20, 21, 22 ] - atom: 3 pair_distance: 4.22570653 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: [ 23, 24, 25, 26 ] - atom: 4 pair_distance: 5.97605149 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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[ -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: [ 4393, 4394, 4395, 4396, 4397, 4398 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 4384 duplicated_supercell_ids: # 0 means perfect supercell - [ 991, 71 ] - [ 1567, 72 ] - [ 992, 391 ] - [ 1568, 392 ] - [ 2785, 685 ] - [ 3105, 686 ] - [ 2786, 853 ] - [ 3106, 854 ] - [ 3479, 1471 ] - [ 3799, 1472 ] - [ 3480, 2047 ] - [ 3800, 2048 ] - [ 4093, 3049 ] - [ 4261, 3050 ] - [ 4094, 3369 ] - [ 4262, 3370 ] - [ 1664, 0 ] - [ 1088, 0 ] - [ 1663, 0 ] - [ 1087, 0 ] - [ 3162, 0 ] - [ 2842, 0 ] - [ 3161, 0 ] - [ 2841, 0 ]