# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/382c96cb-1ba5-4599-aa1c-7e1a54172a16/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 K2PrCl5 / Pnma (62) / materials id 569967](https://mdr.nims.go.jp/datasets/8c6db8f7-6f85-41b5-b2ae-55cf4c37a3d7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.737209160000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Cl # 95 coordinates: [ 0.579312664612751, 0.228020948331980, 0.917885776377419 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.579312664612751, 0.728020948331980, 0.917885776377419 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.205624537374059, 0.125000000000000, 0.166851418335846 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.205624537374059, 0.625000000000000, 0.166851418335846 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.205624537374059, 0.125000000000000, 0.666851418335846 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.205624537374059, 0.625000000000000, 0.666851418335846 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.320658937003729, 0.125000000000000, 0.434322871084522 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.320658937003729, 0.625000000000000, 0.434322871084522 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.320658937003729, 0.125000000000000, 0.934322871084522 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.320658937003729, 0.625000000000000, 0.934322871084522 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.992023997996661, 0.125000000000000, 0.037606247232434 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.992023997996661, 0.625000000000000, 0.037606247232434 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.992023997996661, 0.125000000000000, 0.537606247232434 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.992023997996661, 0.625000000000000, 0.537606247232434 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.794375462625941, 0.375000000000000, 0.333148581664154 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.794375462625941, 0.875000000000000, 0.333148581664154 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.794375462625941, 0.375000000000000, 0.833148581664154 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.794375462625941, 0.875000000000000, 0.833148581664154 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.820658937003729, 0.125000000000000, 0.315677128915478 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 114 coordinates: [ 0.820658937003729, 0.625000000000000, 0.315677128915478 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 115 coordinates: [ 0.820658937003729, 0.125000000000000, 0.815677128915478 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 116 coordinates: [ 0.820658937003729, 0.625000000000000, 0.815677128915478 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 117 coordinates: [ 0.079312664612751, 0.228020948331980, 0.332114223622581 ] mass: 35.453000 reduced_to: 117 - symbol: Cl # 118 coordinates: [ 0.079312664612751, 0.728020948331980, 0.332114223622581 ] mass: 35.453000 reduced_to: 117 - symbol: Cl # 119 coordinates: [ 0.079312664612751, 0.228020948331980, 0.832114223622581 ] mass: 35.453000 reduced_to: 117 - symbol: Cl # 120 coordinates: [ 0.079312664612751, 0.728020948331980, 0.832114223622581 ] mass: 35.453000 reduced_to: 117 - symbol: Cl # 121 coordinates: [ 0.179341062996271, 0.375000000000000, 0.184322871084522 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 122 coordinates: [ 0.179341062996271, 0.875000000000000, 0.184322871084522 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 123 coordinates: [ 0.179341062996271, 0.375000000000000, 0.684322871084522 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 124 coordinates: [ 0.179341062996271, 0.875000000000000, 0.684322871084522 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 125 coordinates: [ 0.679341062996271, 0.375000000000000, 0.065677128915478 ] mass: 35.453000 reduced_to: 125 - symbol: Cl # 126 coordinates: [ 0.679341062996271, 0.875000000000000, 0.065677128915478 ] mass: 35.453000 reduced_to: 125 - symbol: Cl # 127 coordinates: [ 0.679341062996271, 0.375000000000000, 0.565677128915478 ] mass: 35.453000 reduced_to: 125 - symbol: Cl # 128 coordinates: [ 0.679341062996271, 0.875000000000000, 0.565677128915478 ] mass: 35.453000 reduced_to: 125nac: born_effective_charge: - # 1 (K) - [ 1.269793360000000, 0.026344470000000, -0.075387310000000 ] - [ -0.007174140000000, 1.202992277500000, -0.055559800000000 ] - [ 0.003892790000000, -0.126539490000000, 1.233566370000000 ] - # 2 (K) - [ 1.269793360000000, -0.026344470000000, -0.075387310000000 ] - [ 0.007174140000000, 1.202992277500000, 0.055559800000000 ] - [ 0.003892790000000, 0.126539490000000, 1.233566370000000 ] - # 3 (K) - [ 1.269793360000000, 0.026344470000000, 0.075387310000000 ] - [ -0.007174140000000, 1.202992277500000, 0.055559800000000 ] - [ -0.003892790000000, 0.126539490000000, 1.233566370000000 ] - # 4 (K) - [ 1.269793360000000, -0.026344470000000, 0.075387310000000 ] - [ 0.007174140000000, 1.202992277500000, -0.055559800000000 ] - [ -0.003892790000000, -0.126539490000000, 1.233566370000000 ] - # 5 (K) - [ 1.269793360000000, 0.026344470000000, -0.075387310000000 ] - [ -0.007174140000000, 1.202992277500000, -0.055559800000000 ] - [ 0.003892790000000, -0.126539490000000, 1.233566370000000 ] - # 6 (K) - [ 1.269793360000000, 0.026344470000000, 0.075387310000000 ] - [ -0.007174140000000, 1.202992277500000, 0.055559800000000 ] - [ -0.003892790000000, 0.126539490000000, 1.233566370000000 ] - # 7 (K) - [ 1.269793360000000, -0.026344470000000, -0.075387310000000 ] - [ 0.007174140000000, 1.202992277500000, 0.055559800000000 ] - [ 0.003892790000000, 0.126539490000000, 1.233566370000000 ] - # 8 (K) - [ 1.269793360000000, -0.026344470000000, 0.075387310000000 ] - [ 0.007174140000000, 1.202992277500000, -0.055559800000000 ] - [ -0.003892790000000, -0.126539490000000, 1.233566370000000 ] - # 9 (Pr) - [ 3.343779910000000, 0.000000000000000, 0.219989930000000 ] - [ 0.000000000000000, 4.026247797500000, 0.000000000000000 ] - [ 0.282852330000000, 0.000000000000000, 3.383121630000001 ] - # 10 (Pr) - [ 3.343779910000000, 0.000000000000000, 0.219989930000000 ] - [ 0.000000000000000, 4.026247797500000, 0.000000000000000 ] - [ 0.282852330000000, 0.000000000000000, 3.383121630000001 ] - # 11 (Pr) - [ 3.343779910000000, 0.000000000000000, -0.219989930000000 ] - [ 0.000000000000000, 4.026247797500000, 0.000000000000000 ] - [ -0.282852330000000, 0.000000000000000, 3.383121630000001 ] - # 12 (Pr) - [ 3.343779910000000, 0.000000000000000, -0.219989930000000 ] - [ 0.000000000000000, 4.026247797500000, 0.000000000000000 ] - [ -0.282852330000000, 0.000000000000000, 3.383121630000001 ] - # 13 (Cl) - [ -0.889046950000000, -0.028062780000000, 0.232212920000000 ] - [ -0.033925820000000, -1.770219012500000, -0.263286610000000 ] - [ 0.241307350000000, -0.213288040000000, -1.008585820000000 ] - # 14 (Cl) - [ -0.889046950000000, -0.028062780000000, -0.232212920000000 ] - [ -0.033925820000000, -1.770219012500000, 0.263286610000000 ] - [ -0.241307350000000, 0.213288040000000, -1.008585820000000 ] - # 15 (Cl) - [ -0.889046950000000, 0.028062780000000, 0.232212920000000 ] - [ 0.033925820000000, -1.770219012500000, 0.263286610000000 ] - [ 0.241307350000000, 0.213288040000000, -1.008585820000000 ] - # 16 (Cl) - [ -0.937302400000000, 0.000000000000000, 0.064953170000000 ] - [ 0.000000000000000, -0.958219222500000, 0.000000000000000 ] - [ 0.056794290000000, 0.000000000000000, -1.653965530000000 ] - # 17 (Cl) - [ -0.937302400000000, 0.000000000000000, 0.064953170000000 ] - [ 0.000000000000000, -0.958219222500000, 0.000000000000000 ] - [ 0.056794290000000, 0.000000000000000, -1.653965530000000 ] - # 18 (Cl) - [ -0.889046950000000, -0.028062780000000, 0.232212920000000 ] - [ -0.033925820000000, -1.770219012500000, -0.263286610000000 ] - [ 0.241307350000000, -0.213288040000000, -1.008585820000000 ] - # 19 (Cl) - [ -0.937302400000000, 0.000000000000000, -0.064953170000000 ] - [ 0.000000000000000, -0.958219222500000, 0.000000000000000 ] - [ -0.056794290000000, 0.000000000000000, -1.653965530000000 ] - # 20 (Cl) - [ -0.889046950000000, 0.028062780000000, -0.232212920000000 ] - [ 0.033925820000000, -1.770219012500000, -0.263286610000000 ] - [ -0.241307350000000, -0.213288040000000, -1.008585820000000 ] - # 21 (Cl) - [ -0.889046950000000, -0.028062780000000, -0.232212920000000 ] - [ -0.033925820000000, -1.770219012500000, 0.263286610000000 ] - [ -0.241307350000000, 0.213288040000000, -1.008585820000000 ] - # 22 (Cl) - [ -1.737104590000000, 0.000000000000000, -0.216276860000000 ] - [ 0.000000000000000, -0.953863912500000, 0.000000000000000 ] - [ -0.310287810000000, 0.000000000000000, -0.956864080000000 ] - # 23 (Cl) - [ -1.737104590000000, 0.000000000000000, -0.216276860000000 ] - [ 0.000000000000000, -0.953863912500000, 0.000000000000000 ] - [ -0.310287810000000, 0.000000000000000, -0.956864080000000 ] - # 24 (Cl) - [ -0.889046950000000, 0.028062780000000, 0.232212920000000 ] - [ 0.033925820000000, -1.770219012500000, 0.263286610000000 ] - [ 0.241307350000000, 0.213288040000000, -1.008585820000000 ] - # 25 (Cl) - [ -1.737104590000000, 0.000000000000000, 0.216276860000000 ] - [ 0.000000000000000, -0.953863912500000, 0.000000000000000 ] - [ 0.310287810000000, 0.000000000000000, -0.956864080000000 ] - # 26 (Cl) - [ -1.430865740000000, 0.000000000000000, -0.451066040000000 ] - [ 0.000000000000000, -0.979711192500000, 0.000000000000000 ] - [ -0.416418710000000, 0.000000000000000, -1.222253120000000 ] - # 27 (Cl) - [ -0.937302400000000, 0.000000000000000, -0.064953170000000 ] - [ 0.000000000000000, -0.958219222500000, 0.000000000000000 ] - [ -0.056794290000000, 0.000000000000000, -1.653965530000000 ] - # 28 (Cl) - [ -1.737104590000000, 0.000000000000000, 0.216276860000000 ] - [ 0.000000000000000, -0.953863912500000, 0.000000000000000 ] - [ 0.310287810000000, 0.000000000000000, -0.956864080000000 ] - # 29 (Cl) - [ -1.430865740000000, 0.000000000000000, 0.451066040000000 ] - [ 0.000000000000000, -0.979711192500000, 0.000000000000000 ] - [ 0.416418710000000, 0.000000000000000, -1.222253120000000 ] - # 30 (Cl) - [ -0.889046950000000, 0.028062780000000, -0.232212920000000 ] - [ 0.033925820000000, -1.770219012500000, -0.263286610000000 ] - [ -0.241307350000000, -0.213288040000000, -1.008585820000000 ] - # 31 (Cl) - [ -1.430865740000000, 0.000000000000000, 0.451066040000000 ] - [ 0.000000000000000, -0.979711192500000, 0.000000000000000 ] - [ 0.416418710000000, 0.000000000000000, -1.222253120000000 ] - # 32 (Cl) - [ -1.430865740000000, 0.000000000000000, -0.451066040000000 ] - [ 0.000000000000000, -0.979711192500000, 0.000000000000000 ] - [ -0.416418710000000, 0.000000000000000, -1.222253120000000 ] dielectric_constant: - [ 2.971764960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.098014740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.989930070000000 ] 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 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40, 41, 42 ] - atom: 2 pair_distance: 8.69822617 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 3 pair_distance: 7.99881082 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 4 pair_distance: 11.81694178 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 5 pair_distance: 4.27711486 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 6 pair_distance: 4.42111131 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 7 pair_distance: 9.07053946 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: [ 73, 74, 75, 76, 77, 78 ] - atom: 8 pair_distance: 9.13932162 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 9 pair_distance: 4.45883499 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 10 pair_distance: 9.71019229 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 11 pair_distance: 4.45883499 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 12 pair_distance: 9.71019229 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 13 pair_distance: 6.22822690 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 14 pair_distance: 6.22822690 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 15 pair_distance: 6.22822690 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 16 pair_distance: 6.22822690 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 17 pair_distance: 8.44973689 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 18 pair_distance: 12.07496080 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 19 pair_distance: 4.46864200 displacements: - 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[ 10922, 4169 ] - [ 11690, 4170 ] - [ 12453, 397 ] - [ 12869, 398 ] - [ 13285, 399 ] - [ 14053, 400 ] - [ 14821, 401 ] - [ 15237, 402 ] - [ 12454, 1165 ] - [ 12870, 1166 ] - [ 13286, 1167 ] - [ 14054, 1168 ] - [ 14822, 1169 ] - [ 15238, 1170 ] - [ 12455, 1933 ] - [ 12871, 1934 ] - [ 13287, 1935 ] - [ 14055, 1936 ] - [ 14823, 1937 ] - [ 15239, 1938 ] - [ 12456, 2701 ] - [ 12872, 2702 ] - [ 13288, 2703 ] - [ 14056, 2704 ] - [ 14824, 2705 ] - [ 15240, 2706 ] - [ 12457, 3469 ] - [ 12873, 3470 ] - [ 13289, 3471 ] - [ 14057, 3472 ] - [ 14825, 3473 ] - [ 15241, 3474 ] - [ 12458, 4237 ] - [ 12874, 4238 ] - [ 13290, 4239 ] - [ 14058, 4240 ] - [ 14826, 4241 ] - [ 15242, 4242 ] - [ 15653, 541 ] - [ 16069, 542 ] - [ 16485, 543 ] - [ 17253, 544 ] - [ 18021, 545 ] - [ 18437, 546 ] - [ 15654, 1309 ] - [ 16070, 1310 ] - [ 16486, 1311 ] - [ 17254, 1312 ] - [ 18022, 1313 ] - [ 18438, 1314 ] - [ 15655, 2077 ] - [ 16071, 2078 ] - [ 16487, 2079 ] - [ 17255, 2080 ] - [ 18023, 2081 ] - [ 18439, 2082 ] - [ 15656, 2845 ] - 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[ 11109, 4801 ] - [ 11877, 4802 ] - [ 8038, 5213 ] - [ 8806, 5214 ] - [ 9574, 5215 ] - [ 10342, 5216 ] - [ 11110, 5217 ] - [ 11878, 5218 ] - [ 8039, 5765 ] - [ 8807, 5766 ] - [ 9575, 5767 ] - [ 10343, 5768 ] - [ 11111, 5769 ] - [ 11879, 5770 ] - [ 8040, 6533 ] - [ 8808, 6534 ] - [ 9576, 6535 ] - [ 10344, 6536 ] - [ 11112, 6537 ] - [ 11880, 6538 ] - [ 8041, 7165 ] - [ 8809, 7166 ] - [ 9577, 7167 ] - [ 10345, 7168 ] - [ 11113, 7169 ] - [ 11881, 7170 ] - [ 8042, 7581 ] - [ 8810, 7582 ] - [ 9578, 7583 ] - [ 10346, 7584 ] - [ 11114, 7585 ] - [ 11882, 7586 ] - [ 12549, 4869 ] - [ 12965, 4870 ] - [ 13477, 4871 ] - [ 14245, 4872 ] - [ 14917, 4873 ] - [ 15333, 4874 ] - [ 12550, 5285 ] - [ 12966, 5286 ] - [ 13478, 5287 ] - [ 14246, 5288 ] - [ 14918, 5289 ] - [ 15334, 5290 ] - [ 12551, 5837 ] - [ 12967, 5838 ] - [ 13479, 5839 ] - [ 14247, 5840 ] - [ 14919, 5841 ] - [ 15335, 5842 ] - [ 12552, 6605 ] - [ 12968, 6606 ] - [ 13480, 6607 ] - [ 14248, 6608 ] - [ 14920, 6609 ] - [ 15336, 6610 ] - [ 12553, 7237 ] - [ 12969, 7238 ] - [ 13481, 7239 ] - [ 14249, 7240 ] - [ 14921, 7241 ] - [ 15337, 7242 ] - [ 12554, 7653 ] - [ 12970, 7654 ] - [ 13482, 7655 ] - [ 14250, 7656 ] - [ 14922, 7657 ] - [ 15338, 7658 ] - [ 15749, 4933 ] - [ 16165, 4934 ] - [ 16677, 4935 ] - [ 17445, 4936 ] - [ 18117, 4937 ] - [ 18533, 4938 ] - [ 15750, 5349 ] - [ 16166, 5350 ] - [ 16678, 5351 ] - [ 17446, 5352 ] - [ 18118, 5353 ] - [ 18534, 5354 ] - [ 15751, 5981 ] - [ 16167, 5982 ] - [ 16679, 5983 ] - [ 17447, 5984 ] - [ 18119, 5985 ] - [ 18535, 5986 ] - [ 15752, 6749 ] - [ 16168, 6750 ] - [ 16680, 6751 ] - [ 17448, 6752 ] - [ 18120, 6753 ] - [ 18536, 6754 ] - [ 15753, 7301 ] - [ 16169, 7302 ] - [ 16681, 7303 ] - [ 17449, 7304 ] - [ 18121, 7305 ] - [ 18537, 7306 ] - [ 15754, 7717 ] - [ 16170, 7718 ] - [ 16682, 7719 ] - [ 17450, 7720 ] - [ 18122, 7721 ] - [ 18538, 7722 ] - [ 19879, 6079 ] - [ 20647, 6080 ] - [ 19880, 6847 ] - [ 20648, 6848 ] - [ 21319, 7347 ] - [ 21735, 7348 ] - [ 21320, 7763 ] - [ 21736, 7764 ] - [ 12605, 8205 ] - [ 13021, 8206 ] - [ 13573, 8207 ] - [ 14341, 8208 ] - [ 14973, 8209 ] - [ 15389, 8210 ] - [ 12606, 8973 ] - [ 13022, 8974 ] - [ 13574, 8975 ] - [ 14342, 8976 ] - [ 14974, 8977 ] - [ 15390, 8978 ] - [ 12607, 9741 ] - [ 13023, 9742 ] - [ 13575, 9743 ] - [ 14343, 9744 ] - [ 14975, 9745 ] - [ 15391, 9746 ] - [ 12608, 10509 ] - [ 13024, 10510 ] - [ 13576, 10511 ] - [ 14344, 10512 ] - [ 14976, 10513 ] - [ 15392, 10514 ] - [ 12609, 11277 ] - [ 13025, 11278 ] - [ 13577, 11279 ] - [ 14345, 11280 ] - [ 14977, 11281 ] - [ 15393, 11282 ] - [ 12610, 12045 ] - [ 13026, 12046 ] - [ 13578, 12047 ] - [ 14346, 12048 ] - [ 14978, 12049 ] - [ 15394, 12050 ] - [ 15805, 8349 ] - [ 16221, 8350 ] - [ 16773, 8351 ] - [ 17541, 8352 ] - [ 18173, 8353 ] - [ 18589, 8354 ] - [ 15806, 9117 ] - [ 16222, 9118 ] - [ 16774, 9119 ] - [ 17542, 9120 ] - [ 18174, 9121 ] - [ 18590, 9122 ] - [ 15807, 9885 ] - [ 16223, 9886 ] - [ 16775, 9887 ] - [ 17543, 9888 ] - [ 18175, 9889 ] - [ 18591, 9890 ] - [ 15808, 10653 ] - [ 16224, 10654 ] - 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