# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d2b9cce8-4548-4828-a61d-759d51d4ab96/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 Ca(BeN)2 / I4/mcm (140) / materials id 11918](https://mdr.nims.go.jp/datasets/e6a7a23b-8665-4aa1-acc9-640092378e05) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.769940795000000, 2.769940795000000, 3.361868140000000 ] # a - [ 2.769940795000000, -2.769940795000000, 3.361868140000000 ] # b - [ 2.769940795000000, 2.769940795000000, -3.361868140000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.625733246643803, 0.874266753356197, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.874266753356197, 0.374266753356197, 0.248533506712394 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.374266753356197, 0.125733246643803, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.125733246643803, 0.625733246643803, 0.751466493287606 ] mass: 9.012182 - symbol: N # 5 coordinates: [ 0.330231352026967, 0.830231352026967, 0.160462704053934 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.169768647973033, 0.330231352026967, 0.500000000000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.830231352026967, 0.669768647973033, 0.500000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.669768647973033, 0.169768647973033, 0.839537295946066 ] mass: 14.006700 - symbol: Ca # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.180509273303800, 0.148726832575890 ] # a* - [ 0.180509273303800, 0.000000000000000, 0.148726832575890 ] # b* - [ 0.180509273303800, 0.180509273303800, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.539881590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.539881590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.723736280000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.374266753356197, 0.125733246643803, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.874266753356197, 0.374266753356197, 0.500000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.125733246643803, 0.374266753356197, 0.000000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.625733246643803, 0.125733246643803, 0.000000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.874266753356197, 0.625733246643803, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.374266753356197, 0.874266753356197, 0.000000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 7 coordinates: [ 0.625733246643803, 0.874266753356197, 0.500000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 8 coordinates: [ 0.125733246643803, 0.625733246643803, 0.500000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: N # 9 coordinates: [ 0.330231352026967, 0.830231352026967, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.330231352026967, 0.169768647973033, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.169768647973033, 0.330231352026967, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.169768647973033, 0.669768647973033, 0.000000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.830231352026967, 0.330231352026967, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.830231352026967, 0.669768647973033, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 15 coordinates: [ 0.669768647973033, 0.830231352026967, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 16 coordinates: [ 0.669768647973033, 0.169768647973033, 0.500000000000000 ] mass: 14.006700 reduced_to: 12 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 18supercell: lattice: - [ 11.079763180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.079763180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.723736280000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.187133376678099, 0.062866623321902, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.687133376678098, 0.062866623321902, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.187133376678099, 0.562866623321902, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.687133376678098, 0.562866623321902, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.437133376678098, 0.187133376678099, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.937133376678098, 0.187133376678099, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.437133376678098, 0.687133376678098, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.937133376678098, 0.687133376678098, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.062866623321902, 0.187133376678099, 0.000000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.562866623321902, 0.187133376678099, 0.000000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.062866623321902, 0.687133376678098, 0.000000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.562866623321902, 0.687133376678098, 0.000000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.312866623321902, 0.062866623321902, 0.000000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.812866623321902, 0.062866623321902, 0.000000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.312866623321902, 0.562866623321902, 0.000000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.812866623321902, 0.562866623321902, 0.000000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 17 coordinates: [ 0.437133376678098, 0.312866623321902, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 18 coordinates: [ 0.937133376678098, 0.312866623321902, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 19 coordinates: [ 0.437133376678098, 0.812866623321902, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 20 coordinates: [ 0.937133376678098, 0.812866623321902, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 21 coordinates: [ 0.187133376678099, 0.437133376678098, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 22 coordinates: [ 0.687133376678098, 0.437133376678098, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 23 coordinates: [ 0.187133376678099, 0.937133376678098, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 24 coordinates: [ 0.687133376678098, 0.937133376678098, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 25 coordinates: [ 0.312866623321902, 0.437133376678098, 0.500000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 26 coordinates: [ 0.812866623321902, 0.437133376678098, 0.500000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 27 coordinates: [ 0.312866623321902, 0.937133376678098, 0.500000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 28 coordinates: [ 0.812866623321902, 0.937133376678098, 0.500000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 29 coordinates: [ 0.062866623321902, 0.312866623321902, 0.500000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 30 coordinates: [ 0.562866623321902, 0.312866623321902, 0.500000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 31 coordinates: [ 0.062866623321902, 0.812866623321902, 0.500000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 32 coordinates: [ 0.562866623321902, 0.812866623321902, 0.500000000000000 ] mass: 9.012182 reduced_to: 13 - symbol: N # 33 coordinates: [ 0.165115676013484, 0.415115676013483, 0.500000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.665115676013484, 0.415115676013483, 0.500000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.165115676013484, 0.915115676013484, 0.500000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.665115676013484, 0.915115676013484, 0.500000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.165115676013484, 0.084884323986517, 0.000000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.665115676013484, 0.084884323986517, 0.000000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.165115676013484, 0.584884323986516, 0.000000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.665115676013484, 0.584884323986516, 0.000000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.084884323986517, 0.165115676013484, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.584884323986516, 0.165115676013484, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.084884323986517, 0.665115676013484, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.584884323986516, 0.665115676013484, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.084884323986517, 0.334884323986517, 0.000000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.584884323986516, 0.334884323986517, 0.000000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.084884323986517, 0.834884323986516, 0.000000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.584884323986516, 0.834884323986516, 0.000000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.415115676013483, 0.165115676013484, 0.000000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 50 coordinates: [ 0.915115676013484, 0.165115676013484, 0.000000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 51 coordinates: [ 0.415115676013483, 0.665115676013484, 0.000000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 52 coordinates: [ 0.915115676013484, 0.665115676013484, 0.000000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 53 coordinates: [ 0.415115676013483, 0.334884323986517, 0.500000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 54 coordinates: [ 0.915115676013484, 0.334884323986517, 0.500000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 55 coordinates: [ 0.415115676013483, 0.834884323986516, 0.500000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 56 coordinates: [ 0.915115676013484, 0.834884323986516, 0.500000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 57 coordinates: [ 0.334884323986517, 0.415115676013483, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 58 coordinates: [ 0.834884323986516, 0.415115676013483, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 59 coordinates: [ 0.334884323986517, 0.915115676013484, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 60 coordinates: [ 0.834884323986516, 0.915115676013484, 0.000000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 61 coordinates: [ 0.334884323986517, 0.084884323986517, 0.500000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 62 coordinates: [ 0.834884323986516, 0.084884323986517, 0.500000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 63 coordinates: [ 0.334884323986517, 0.584884323986516, 0.500000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 64 coordinates: [ 0.834884323986516, 0.584884323986516, 0.500000000000000 ] mass: 14.006700 reduced_to: 45 - symbol: Ca # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69nac: born_effective_charge: - # 1 (Be) - [ 1.967951248000000, -0.110016100000000, 0.000000000000000 ] - [ -0.110016100000000, 1.967951248000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.731126348000000 ] - # 2 (Be) - [ 1.967951248000000, 0.110016100000000, 0.000000000000000 ] - [ 0.110016100000000, 1.967951248000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.731126348000000 ] - # 3 (Be) - [ 1.967951248000000, -0.110016100000000, 0.000000000000000 ] - [ -0.110016100000000, 1.967951248000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.731126348000000 ] - # 4 (Be) - [ 1.967951248000000, 0.110016100000000, 0.000000000000000 ] - [ 0.110016100000000, 1.967951248000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.731126348000000 ] - # 5 (N) - [ -3.012807032000000, -0.361874540000000, 0.000000000000000 ] - [ -0.361874540000000, -3.012807032000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.085707962000000 ] - # 6 (N) - [ -3.012807032000000, 0.361874540000000, 0.000000000000000 ] - [ 0.361874540000000, -3.012807032000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.085707962000000 ] - # 7 (N) - [ -3.012807032000000, 0.361874540000000, 0.000000000000000 ] - [ 0.361874540000000, -3.012807032000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.085707962000000 ] - # 8 (N) - [ -3.012807032000000, -0.361874540000000, 0.000000000000000 ] - [ -0.361874540000000, -3.012807032000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.085707962000000 ] - # 9 (Ca) - [ 2.089711568000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.089711568000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.709163228000001 ] - # 10 (Ca) - [ 2.089711568000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.089711568000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.709163228000001 ] dielectric_constant: - [ 5.238746280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.238746280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.507831030000001 ] 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: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 2 pair_distance: 5.53988159 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 3 pair_distance: 5.53988159 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 4 pair_distance: 7.83457568 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 5 pair_distance: 3.09326324 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 6 pair_distance: 3.09326324 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 7 pair_distance: 5.00034356 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 8 pair_distance: 5.00034356 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - 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atom: 37 pair_distance: 2.65648949 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: [ 2927, 2928, 2929, 2930, 2931, 2932 ] - atom: 38 pair_distance: 4.18060209 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: [ 2933, 2934, 2935, 2936, 2937, 2938 ] - atom: 39 pair_distance: 5.22749721 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: [ 2939, 2940, 2941, 2942, 2943, 2944 ] - atom: 40 pair_distance: 6.14387699 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: [ 2945, 2946, 2947, 2948, 2949, 2950 ] - atom: 65 pair_distance: 0.00000000 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] displacement_ids: [ 2951, 2952 ] - atom: 66 pair_distance: 5.53988159 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 2953, 2954, 2955 ] - atom: 68 pair_distance: 7.83457568 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] displacement_ids: [ 2956, 2957 ] - atom: 69 pair_distance: 3.36186814 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - [ -0.0085489917693255, 0.0000000000000000, -0.0051879417622025 ] displacement_ids: [ 2958, 2959 ] - atom: 70 pair_distance: 6.48015782 displacements: - [ 0.0085489917693255, 0.0000000000000000, 0.0051879417622025 ] - 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