# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/14abfd3d-dadd-46b0-ae39-d15ef55f291a/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 K2ZnP2O7 / P4_2/mnm (136) / materials id 16695](https://mdr.nims.go.jp/datasets/cd8031fe-4b3a-43ad-97d3-97a247e86628) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Zn # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 46 - symbol: Zn # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 47 - symbol: Zn # 48 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 48nac: born_effective_charge: - # 1 (O) - [ -1.281359879166666, 0.354929620000000, 0.040401710000000 ] - [ 0.435530390000000, -2.278133949166667, -0.229424520000000 ] - [ 0.023639780000000, -0.103648980000000, -1.162362560000000 ] - # 2 (O) - [ -1.281359879166666, 0.354929620000000, -0.040401710000000 ] - [ 0.435530390000000, -2.278133949166667, 0.229424520000000 ] - [ -0.023639780000000, 0.103648980000000, -1.162362560000000 ] - # 3 (O) - [ -2.278133949166667, 0.435530390000000, 0.229424520000000 ] - [ 0.354929620000000, -1.281359879166666, -0.040401710000000 ] - [ 0.103648980000000, -0.023639780000000, -1.162362560000000 ] - # 4 (O) - [ -2.278133949166667, -0.435530390000000, -0.229424520000000 ] - [ -0.354929620000000, -1.281359879166666, -0.040401710000000 ] - [ -0.103648980000000, -0.023639780000000, -1.162362560000000 ] - # 5 (O) - [ -2.278133949166667, -0.435530390000000, 0.229424520000000 ] - [ -0.354929620000000, -1.281359879166666, 0.040401710000000 ] - [ 0.103648980000000, 0.023639780000000, -1.162362560000000 ] - # 6 (O) - [ -1.281359879166666, -0.354929620000000, 0.040401710000000 ] - [ -0.435530390000000, -2.278133949166667, 0.229424520000000 ] - [ 0.023639780000000, 0.103648980000000, -1.162362560000000 ] - # 7 (O) - [ -1.281359879166666, -0.354929620000000, -0.040401710000000 ] - [ -0.435530390000000, -2.278133949166667, -0.229424520000000 ] - [ -0.023639780000000, -0.103648980000000, -1.162362560000000 ] - # 8 (O) - [ -2.278133949166667, 0.435530390000000, -0.229424520000000 ] - [ 0.354929620000000, -1.281359879166666, 0.040401710000000 ] - [ -0.103648980000000, 0.023639780000000, -1.162362560000000 ] - # 9 (O) - [ -1.281359879166666, 0.354929620000000, 0.040401710000000 ] - [ 0.435530390000000, -2.278133949166667, -0.229424520000000 ] - [ 0.023639780000000, -0.103648980000000, -1.162362560000000 ] - # 10 (O) - [ -1.281359879166666, 0.354929620000000, -0.040401710000000 ] - [ 0.435530390000000, -2.278133949166667, 0.229424520000000 ] - [ -0.023639780000000, 0.103648980000000, -1.162362560000000 ] - # 11 (O) - [ -2.278133949166667, 0.435530390000000, 0.229424520000000 ] - [ 0.354929620000000, -1.281359879166666, -0.040401710000000 ] - [ 0.103648980000000, -0.023639780000000, -1.162362560000000 ] - # 12 (O) - [ -2.278133949166667, -0.435530390000000, -0.229424520000000 ] - [ -0.354929620000000, -1.281359879166666, -0.040401710000000 ] - [ -0.103648980000000, -0.023639780000000, -1.162362560000000 ] - # 13 (O) - [ -2.278133949166667, -0.435530390000000, 0.229424520000000 ] - [ -0.354929620000000, -1.281359879166666, 0.040401710000000 ] - [ 0.103648980000000, 0.023639780000000, -1.162362560000000 ] - # 14 (O) - [ -1.281359879166666, -0.354929620000000, 0.040401710000000 ] - [ -0.435530390000000, -2.278133949166667, 0.229424520000000 ] - [ 0.023639780000000, 0.103648980000000, -1.162362560000000 ] - # 15 (O) - [ -1.281359879166666, -0.354929620000000, -0.040401710000000 ] - [ -0.435530390000000, -2.278133949166667, -0.229424520000000 ] - [ -0.023639780000000, -0.103648980000000, -1.162362560000000 ] - # 16 (O) - [ -2.278133949166667, 0.435530390000000, -0.229424520000000 ] - [ 0.354929620000000, -1.281359879166666, 0.040401710000000 ] - [ -0.103648980000000, 0.023639780000000, -1.162362560000000 ] - # 17 (O) - [ -1.164978989166667, -0.022383540000000, 0.076598830000000 ] - [ -0.022383540000000, -1.164978989166667, 0.076598830000000 ] - [ -0.016394380000000, -0.016394380000000, -1.790801940000000 ] - # 18 (O) - [ -1.164978989166667, -0.022383540000000, -0.076598830000000 ] - [ -0.022383540000000, -1.164978989166667, -0.076598830000000 ] - [ 0.016394380000000, 0.016394380000000, -1.790801940000000 ] - # 19 (O) - [ -1.164978989166667, -0.022383540000000, -0.076598830000000 ] - [ -0.022383540000000, -1.164978989166667, -0.076598830000000 ] - [ 0.016394380000000, 0.016394380000000, -1.790801940000000 ] - # 20 (O) - [ -1.164978989166667, 0.022383540000000, 0.076598830000000 ] - [ 0.022383540000000, -1.164978989166667, -0.076598830000000 ] - [ -0.016394380000000, 0.016394380000000, -1.790801940000000 ] - # 21 (O) - [ -2.193149929166667, -1.256308310000000, 0.000000000000000 ] - [ -1.256308310000000, -2.193149929166667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.086797850000000 ] - # 22 (O) - [ -2.193149929166667, 1.256308310000000, 0.000000000000000 ] - [ 1.256308310000000, -2.193149929166667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.086797850000000 ] - # 23 (O) - [ -2.193149929166667, 1.256308310000000, 0.000000000000000 ] - [ 1.256308310000000, -2.193149929166667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.086797850000000 ] - # 24 (O) - [ -2.193149929166667, -1.256308310000000, 0.000000000000000 ] - [ -1.256308310000000, -2.193149929166667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.086797850000000 ] - # 25 (O) - [ -1.164978989166667, -0.022383540000000, 0.076598830000000 ] - [ -0.022383540000000, -1.164978989166667, 0.076598830000000 ] - [ -0.016394380000000, -0.016394380000000, -1.790801940000000 ] - # 26 (O) - [ -1.164978989166667, 0.022383540000000, -0.076598830000000 ] - [ 0.022383540000000, -1.164978989166667, 0.076598830000000 ] - [ 0.016394380000000, -0.016394380000000, -1.790801940000000 ] - # 27 (O) - [ -1.164978989166667, 0.022383540000000, 0.076598830000000 ] - [ 0.022383540000000, -1.164978989166667, -0.076598830000000 ] - [ -0.016394380000000, 0.016394380000000, -1.790801940000000 ] - # 28 (O) - [ -1.164978989166667, 0.022383540000000, -0.076598830000000 ] - [ 0.022383540000000, -1.164978989166667, 0.076598830000000 ] - [ 0.016394380000000, -0.016394380000000, -1.790801940000000 ] - # 29 (P) - [ 3.484223690833333, 0.101496790000000, -0.058751450000000 ] - [ 0.101496790000000, 3.484223690833333, -0.058751450000000 ] - [ 0.028915840000000, 0.028915840000000, 2.549998190000000 ] - # 30 (P) - [ 3.484223690833333, 0.101496790000000, 0.058751450000000 ] - [ 0.101496790000000, 3.484223690833333, 0.058751450000000 ] - [ -0.028915840000000, -0.028915840000000, 2.549998190000000 ] - # 31 (P) - [ 3.484223690833333, 0.101496790000000, 0.058751450000000 ] - [ 0.101496790000000, 3.484223690833333, 0.058751450000000 ] - [ -0.028915840000000, -0.028915840000000, 2.549998190000000 ] - # 32 (P) - [ 3.484223690833333, -0.101496790000000, -0.058751450000000 ] - [ -0.101496790000000, 3.484223690833333, 0.058751450000000 ] - [ 0.028915840000000, -0.028915840000000, 2.549998190000000 ] - # 33 (P) - [ 3.484223690833333, -0.101496790000000, 0.058751450000000 ] - [ -0.101496790000000, 3.484223690833333, -0.058751450000000 ] - [ -0.028915840000000, 0.028915840000000, 2.549998190000000 ] - # 34 (P) - [ 3.484223690833333, -0.101496790000000, -0.058751450000000 ] - [ -0.101496790000000, 3.484223690833333, 0.058751450000000 ] - [ 0.028915840000000, -0.028915840000000, 2.549998190000000 ] - # 35 (P) - [ 3.484223690833333, -0.101496790000000, 0.058751450000000 ] - [ -0.101496790000000, 3.484223690833333, -0.058751450000000 ] - [ -0.028915840000000, 0.028915840000000, 2.549998190000000 ] - # 36 (P) - [ 3.484223690833333, 0.101496790000000, -0.058751450000000 ] - [ 0.101496790000000, 3.484223690833333, -0.058751450000000 ] - [ 0.028915840000000, 0.028915840000000, 2.549998190000000 ] - # 37 (K) - [ 1.095884390833333, 0.091726500000000, 0.000000000000000 ] - [ 0.091726500000000, 1.095884390833333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.488478560000001 ] - # 38 (K) - [ 1.095884390833333, 0.091726500000000, 0.000000000000000 ] - [ 0.091726500000000, 1.095884390833333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.488478560000001 ] - # 39 (K) - [ 1.095884390833333, -0.091726500000000, 0.000000000000000 ] - [ -0.091726500000000, 1.095884390833333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.488478560000001 ] - # 40 (K) - [ 1.095884390833333, -0.091726500000000, 0.000000000000000 ] - [ -0.091726500000000, 1.095884390833333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.488478560000001 ] - # 41 (K) - [ 1.111120760833334, -0.115787020000000, 0.000000000000000 ] - [ -0.115787020000000, 1.111120760833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.468521740000000 ] - # 42 (K) - [ 1.111120760833334, 0.115787020000000, 0.000000000000000 ] - [ 0.115787020000000, 1.111120760833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.468521740000000 ] - # 43 (K) - [ 1.111120760833334, 0.115787020000000, 0.000000000000000 ] - [ 0.115787020000000, 1.111120760833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.468521740000000 ] - # 44 (K) - [ 1.111120760833334, -0.115787020000000, 0.000000000000000 ] - [ -0.115787020000000, 1.111120760833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.468521740000000 ] - # 45 (Zn) - [ 2.466643030833334, -0.052149110000000, 0.000000000000000 ] - [ 0.052149110000000, 2.466643030833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.260855290000000 ] - # 46 (Zn) - [ 2.466643030833334, 0.052149110000000, 0.000000000000000 ] - [ -0.052149110000000, 2.466643030833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.260855290000000 ] - # 47 (Zn) - [ 2.466643030833334, 0.052149110000000, 0.000000000000000 ] - [ -0.052149110000000, 2.466643030833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.260855290000000 ] - # 48 (Zn) - [ 2.466643030833334, -0.052149110000000, 0.000000000000000 ] - [ 0.052149110000000, 2.466643030833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.260855290000000 ] dielectric_constant: - [ 2.568679029999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.568679029999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.394075330000000 ] 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: [ 31, 32, 33, 34, 35, 36 ] - atom: 2 pair_distance: 3.33651052 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: 3 pair_distance: 4.41766674 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: 4 pair_distance: 6.16561994 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: 5 pair_distance: 6.16561994 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: 6 pair_distance: 5.20379960 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: 7 pair_distance: 4.52910612 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: 8 pair_distance: 5.60717795 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: 9 pair_distance: 4.93534699 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: 10 pair_distance: 3.63666708 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: 11 pair_distance: 4.26791484 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: 12 pair_distance: 3.13186187 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: 13 pair_distance: 3.13186187 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: 14 pair_distance: 6.97990779 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: 15 pair_distance: 7.43544490 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: 16 pair_distance: 2.50807335 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: 17 pair_distance: 6.78648759 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: 18 pair_distance: 5.75554446 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: 19 pair_distance: 4.42811669 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: 20 pair_distance: 3.45479584 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 21 pair_distance: 2.47672773 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 22 pair_distance: 6.69909262 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 23 pair_distance: 4.16098686 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 24 pair_distance: 4.47233809 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 25 pair_distance: 2.58420117 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: [ 175, 176, 177, 178, 179, 180 ] - 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