# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d9416509-1543-4660-9a67-b4218a2223c2/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 Al5C3N / P6_3/mmc (194) / materials id 5496](https://mdr.nims.go.jp/datasets/8e26bb44-0ec7-4cf6-9230-94ed92b02dd2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"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: - [ 3.331822946319928, 0.000000000000000, 0.000000000000000 ] # a - [ -1.665911473159964, 2.885443312424974, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.827109709999998 ] # c points: - symbol: C # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.140246741381187 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.640246741381187 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.666666666666667, 0.333333333333333, 0.859753258618813 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.333333333333333, 0.666666666666667, 0.359753258618813 ] mass: 12.010700 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 - symbol: Al # 9 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846166387355580 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346166387355580 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.666666666666667, 0.333333333333333, 0.952120064860314 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.333333333333333, 0.666666666666667, 0.452120064860314 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.547879935139686 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.047879935139686 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653833612644420 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153833612644420 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.300135996453390, 0.173283598345861, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.346567196691722, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.048014343513054 ] # c*unit_cell: lattice: - [ 3.331822946319928, 0.000000000000000, 0.000000000000000 ] # a - [ -1.665911473159964, 2.885443312424974, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.827109709999998 ] # c points: - symbol: C # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.140246741381187 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.640246741381187 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.666666666666667, 0.333333333333333, 0.859753258618813 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.333333333333333, 0.666666666666667, 0.359753258618813 ] mass: 12.010700 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846166387355580 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346166387355580 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.666666666666667, 0.333333333333333, 0.952120064860314 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.333333333333333, 0.666666666666667, 0.452120064860314 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.547879935139686 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.047879935139686 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653833612644420 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153833612644420 ] mass: 26.981539 reduced_to: 18supercell: lattice: - [ 6.663645892639856, 0.000000000000000, 0.000000000000000 ] # a - [ -3.331822946319928, 5.770886624849948, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.827109709999998 ] # c points: - symbol: C # 1 coordinates: [ 0.166666666666666, 0.333333333333333, 0.140246741381187 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.140246741381187 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.166666666666666, 0.833333333333333, 0.140246741381187 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.666666666666667, 0.833333333333333, 0.140246741381187 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.333333333333333, 0.166666666666666, 0.640246741381187 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.833333333333333, 0.166666666666666, 0.640246741381187 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.640246741381187 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.833333333333333, 0.666666666666667, 0.640246741381187 ] mass: 12.010700 reduced_to: 5 - symbol: C # 9 coordinates: [ 0.333333333333333, 0.166666666666666, 0.859753258618813 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.833333333333333, 0.166666666666666, 0.859753258618813 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.333333333333333, 0.666666666666667, 0.859753258618813 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.833333333333333, 0.666666666666667, 0.859753258618813 ] mass: 12.010700 reduced_to: 9 - symbol: C # 13 coordinates: [ 0.166666666666666, 0.333333333333333, 0.359753258618813 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.666666666666667, 0.333333333333333, 0.359753258618813 ] mass: 12.010700 reduced_to: 13 - symbol: C # 15 coordinates: [ 0.166666666666666, 0.833333333333333, 0.359753258618813 ] mass: 12.010700 reduced_to: 13 - symbol: C # 16 coordinates: [ 0.666666666666667, 0.833333333333333, 0.359753258618813 ] mass: 12.010700 reduced_to: 13 - symbol: C # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: Al # 33 coordinates: [ 0.166666666666666, 0.333333333333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.166666666666666, 0.833333333333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.333333333333333, 0.166666666666666, 0.750000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.833333333333333, 0.166666666666666, 0.750000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 39 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 40 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846166387355580 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.846166387355580 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.846166387355580 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.846166387355580 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346166387355580 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.346166387355580 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.346166387355580 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.346166387355580 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.333333333333333, 0.166666666666666, 0.952120064860314 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.833333333333333, 0.166666666666666, 0.952120064860314 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.333333333333333, 0.666666666666667, 0.952120064860314 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.833333333333333, 0.666666666666667, 0.952120064860314 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.166666666666666, 0.333333333333333, 0.452120064860314 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.666666666666667, 0.333333333333333, 0.452120064860314 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.166666666666666, 0.833333333333333, 0.452120064860314 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.666666666666667, 0.833333333333333, 0.452120064860314 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 57 coordinates: [ 0.333333333333333, 0.166666666666666, 0.547879935139686 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.833333333333333, 0.166666666666666, 0.547879935139686 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.333333333333333, 0.666666666666667, 0.547879935139686 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.833333333333333, 0.666666666666667, 0.547879935139686 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 61 coordinates: [ 0.166666666666666, 0.333333333333333, 0.047879935139686 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.666666666666667, 0.333333333333333, 0.047879935139686 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 63 coordinates: [ 0.166666666666666, 0.833333333333333, 0.047879935139686 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 64 coordinates: [ 0.666666666666667, 0.833333333333333, 0.047879935139686 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653833612644420 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.653833612644420 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.653833612644420 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.653833612644420 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153833612644420 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.153833612644420 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.153833612644420 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.153833612644420 ] mass: 26.981539 reduced_to: 69nac: born_effective_charge: - # 1 (C) - [ -2.842993991111110, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.842993991111110, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.413068881111109 ] - # 2 (C) - [ -2.842993991111110, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.842993991111110, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.413068881111109 ] - # 3 (C) - [ -2.842993991111110, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.842993991111110, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.413068881111109 ] - # 4 (C) - [ -2.842993991111110, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.842993991111110, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.413068881111109 ] - # 5 (C) - [ -4.028425871111114, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.028425871111114, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.908986611111111 ] - # 6 (C) - [ -4.028425871111114, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.028425871111114, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.908986611111111 ] - # 7 (N) - [ -2.561459491111110, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.561459491111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.372502401111111 ] - # 8 (N) - [ -2.561459491111110, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.561459491111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.372502401111111 ] - # 9 (Al) - [ 2.350619268888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.350619268888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.414873618888889 ] - # 10 (Al) - [ 2.350619268888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.350619268888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.414873618888889 ] - # 11 (Al) - [ 2.418243368888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.418243368888887, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.458851578888890 ] - # 12 (Al) - [ 2.418243368888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.418243368888887, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.458851578888890 ] - # 13 (Al) - [ 2.544383668888889, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.544383668888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.387524998888888 ] - # 14 (Al) - [ 2.544383668888889, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.544383668888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.387524998888888 ] - # 15 (Al) - [ 2.544383668888889, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.544383668888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.387524998888888 ] - # 16 (Al) - [ 2.544383668888889, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.544383668888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.387524998888888 ] - # 17 (Al) - [ 2.418243368888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.418243368888887, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.458851578888890 ] - # 18 (Al) - [ 2.418243368888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.418243368888887, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.458851578888890 ] dielectric_constant: - [ 7.151868449999998, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.151868449999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.042793579999996 ] 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: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28, 29, 30 ] - atom: 2 pair_distance: 3.33182295 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34, 35, 36 ] - atom: 3 pair_distance: 3.33182295 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40, 41, 42 ] - atom: 4 pair_distance: 3.33182295 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46, 47, 48 ] - atom: 5 pair_distance: 10.58973431 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52, 53, 54 ] - atom: 6 pair_distance: 10.58973431 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 37 pair_distance: 4.20957677 displacements: - [ 0.0030473303206089, 0.0000000000000000, 0.0095243780855811 ] - [ -0.0030473303206089, 0.0000000000000000, -0.0095243780855811 ] displacement_ids: [ 5219, 5220 ] - atom: 38 pair_distance: 5.36857343 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5221, 5222, 5223, 5224 ] - atom: 41 pair_distance: 2.92744121 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: [ 5225, 5226, 5227, 5228 ] - atom: 43 pair_distance: 4.43519517 displacements: - [ 0.0030473303206089, 0.0000000000000000, 0.0095243780855811 ] - 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atom: 58 pair_distance: 9.05445693 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5251, 5252, 5253, 5254 ] - atom: 61 pair_distance: 2.77091766 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: [ 5255, 5256, 5257, 5258 ] - atom: 64 pair_distance: 4.33347768 displacements: - [ 0.0030473303206089, 0.0000000000000000, 0.0095243780855811 ] - [ -0.0030473303206089, 0.0000000000000000, -0.0095243780855811 ] displacement_ids: [ 5259, 5260 ] - atom: 65 pair_distance: 6.50344653 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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