# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/427a3827-765e-4ac8-a082-efda69a834bf/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 K2Te2As / Pnma (62) / materials id 29380](https://mdr.nims.go.jp/datasets/2b2878ba-50d4-4b37-a776-8424779cf361) ## 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, 1 ]primitive_cell: lattice: - [ 19.810524890000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Te # 80 coordinates: [ 0.318826939772425, 0.745499460014321, 0.682050056994746 ] mass: 127.600000 reduced_to: 79nac: born_effective_charge: - # 1 (K) - [ 1.519480641000000, 0.000000000000000, 0.221823590000000 ] - [ 0.000000000000000, 1.525736260000000, 0.000000000000000 ] - [ 0.198056540000000, 0.000000000000000, 0.738031730000000 ] - # 2 (K) - [ 1.519480641000000, 0.000000000000000, 0.221823590000000 ] - [ 0.000000000000000, 1.525736260000000, 0.000000000000000 ] - [ 0.198056540000000, 0.000000000000000, 0.738031730000000 ] - # 3 (K) - [ 1.519480641000000, 0.000000000000000, -0.221823590000000 ] - [ 0.000000000000000, 1.525736260000000, 0.000000000000000 ] - [ -0.198056540000000, 0.000000000000000, 0.738031730000000 ] - # 4 (K) - [ 1.519480641000000, 0.000000000000000, -0.221823590000000 ] - [ 0.000000000000000, 1.525736260000000, 0.000000000000000 ] - [ -0.198056540000000, 0.000000000000000, 0.738031730000000 ] - # 5 (K) - [ 1.058063591000000, 0.000000000000000, 0.066588050000000 ] - [ 0.000000000000000, 1.683907749999999, 0.000000000000000 ] - [ -0.221962830000000, 0.000000000000000, 1.433471540000000 ] - # 6 (K) - [ 1.058063591000000, 0.000000000000000, 0.066588050000000 ] - [ 0.000000000000000, 1.683907749999999, 0.000000000000000 ] - [ -0.221962830000000, 0.000000000000000, 1.433471540000000 ] - # 7 (K) - [ 1.058063591000000, 0.000000000000000, -0.066588050000000 ] - [ 0.000000000000000, 1.683907749999999, 0.000000000000000 ] - [ 0.221962830000000, 0.000000000000000, 1.433471540000000 ] - # 8 (K) - [ 1.058063591000000, 0.000000000000000, -0.066588050000000 ] - [ 0.000000000000000, 1.683907749999999, 0.000000000000000 ] - [ 0.221962830000000, 0.000000000000000, 1.433471540000000 ] - # 9 (K) - [ 0.951174231000000, 0.000000000000000, 0.167154160000000 ] - [ 0.000000000000000, 1.469463950000000, 0.000000000000000 ] - [ 0.239618000000000, 0.000000000000000, 0.986504700000000 ] - # 10 (K) - [ 0.951174231000000, 0.000000000000000, 0.167154160000000 ] - [ 0.000000000000000, 1.469463950000000, 0.000000000000000 ] - [ 0.239618000000000, 0.000000000000000, 0.986504700000000 ] - # 11 (K) - [ 0.951174231000000, 0.000000000000000, -0.167154160000000 ] - [ 0.000000000000000, 1.469463950000000, 0.000000000000000 ] - [ -0.239618000000000, 0.000000000000000, 0.986504700000000 ] - # 12 (K) - [ 0.951174231000000, 0.000000000000000, -0.167154160000000 ] - [ 0.000000000000000, 1.469463950000000, 0.000000000000000 ] - [ -0.239618000000000, 0.000000000000000, 0.986504700000000 ] - # 13 (K) - [ 1.277466801000000, 0.000000000000000, -0.143145570000000 ] - [ 0.000000000000000, 1.324887820000000, 0.000000000000000 ] - [ -0.008164440000000, 0.000000000000000, 1.706783270000001 ] - # 14 (K) - [ 1.277466801000000, 0.000000000000000, -0.143145570000000 ] - [ 0.000000000000000, 1.324887820000000, 0.000000000000000 ] - [ -0.008164440000000, 0.000000000000000, 1.706783270000001 ] - # 15 (K) - [ 1.277466801000000, 0.000000000000000, 0.143145570000000 ] - [ 0.000000000000000, 1.324887820000000, 0.000000000000000 ] - [ 0.008164440000000, 0.000000000000000, 1.706783270000001 ] - # 16 (K) - [ 1.277466801000000, 0.000000000000000, 0.143145570000000 ] - [ 0.000000000000000, 1.324887820000000, 0.000000000000000 ] - [ 0.008164440000000, 0.000000000000000, 1.706783270000001 ] - # 17 (As) - [ -0.034443949000000, 0.000000000000000, -0.013787020000000 ] - [ 0.000000000000000, 2.786863930000000, 0.000000000000000 ] - [ -0.252854570000000, 0.000000000000000, 0.455543400000000 ] - # 18 (As) - [ -0.034443949000000, 0.000000000000000, -0.013787020000000 ] - [ 0.000000000000000, 2.786863930000000, 0.000000000000000 ] - [ -0.252854570000000, 0.000000000000000, 0.455543400000000 ] - # 19 (As) - [ -0.034443949000000, 0.000000000000000, 0.013787020000000 ] - [ 0.000000000000000, 2.786863930000000, 0.000000000000000 ] - [ 0.252854570000000, 0.000000000000000, 0.455543400000000 ] - # 20 (As) - [ -0.034443949000000, 0.000000000000000, 0.013787020000000 ] - [ 0.000000000000000, 2.786863930000000, 0.000000000000000 ] - [ 0.252854570000000, 0.000000000000000, 0.455543400000000 ] - # 21 (As) - [ -0.390836059000000, 0.000000000000000, -0.414225430000000 ] - [ 0.000000000000000, 2.391271470000000, 0.000000000000000 ] - [ -0.405705010000000, 0.000000000000000, 0.605453920000000 ] - # 22 (As) - [ -0.390836059000000, 0.000000000000000, -0.414225430000000 ] - [ 0.000000000000000, 2.391271470000000, 0.000000000000000 ] - [ -0.405705010000000, 0.000000000000000, 0.605453920000000 ] - # 23 (As) - [ -0.390836059000000, 0.000000000000000, 0.414225430000000 ] - [ 0.000000000000000, 2.391271470000000, 0.000000000000000 ] - [ 0.405705010000000, 0.000000000000000, 0.605453920000000 ] - # 24 (As) - [ -0.390836059000000, 0.000000000000000, 0.414225430000000 ] - [ 0.000000000000000, 2.391271470000000, 0.000000000000000 ] - [ 0.405705010000000, 0.000000000000000, 0.605453920000000 ] - # 25 (Te) - [ -1.264329399000000, 0.492882440000000, 0.199353430000000 ] - [ 2.172579080000000, -3.211393139999999, -1.106995470000000 ] - [ 0.015429530000000, -0.401694630000000, -1.454900570000000 ] - # 26 (Te) - [ -1.264329399000000, -0.492882440000000, 0.199353430000000 ] - [ -2.172579080000000, -3.211393139999999, 1.106995470000000 ] - [ 0.015429530000000, 0.401694630000000, -1.454900570000000 ] - # 27 (Te) - [ -1.264329399000000, 0.492882440000000, -0.199353430000000 ] - [ 2.172579080000000, -3.211393139999999, 1.106995470000000 ] - [ -0.015429530000000, 0.401694630000000, -1.454900570000000 ] - # 28 (Te) - [ -1.264329399000000, -0.492882440000000, -0.199353430000000 ] - [ -2.172579080000000, -3.211393139999999, -1.106995470000000 ] - [ -0.015429530000000, -0.401694630000000, -1.454900570000000 ] - # 29 (Te) - [ -1.264329399000000, 0.492882440000000, 0.199353430000000 ] - [ 2.172579080000000, -3.211393139999999, -1.106995470000000 ] - [ 0.015429530000000, -0.401694630000000, -1.454900570000000 ] - # 30 (Te) - [ -1.264329399000000, -0.492882440000000, 0.199353430000000 ] - [ -2.172579080000000, -3.211393139999999, 1.106995470000000 ] - [ 0.015429530000000, 0.401694630000000, -1.454900570000000 ] - # 31 (Te) - [ -1.264329399000000, 0.492882440000000, -0.199353430000000 ] - [ 2.172579080000000, -3.211393139999999, 1.106995470000000 ] - [ -0.015429530000000, 0.401694630000000, -1.454900570000000 ] - # 32 (Te) - [ -1.264329399000000, -0.492882440000000, -0.199353430000000 ] - [ -2.172579080000000, -3.211393139999999, -1.106995470000000 ] - [ -0.015429530000000, -0.401694630000000, -1.454900570000000 ] - # 33 (Te) - [ -0.926123229000000, -0.156565690000000, -0.079633480000000 ] - [ -1.076477410000000, -2.379672450000001, -1.127660260000000 ] - [ -0.095690000000000, -0.533047750000000, -1.507993710000000 ] - # 34 (Te) - [ -0.926123229000000, 0.156565690000000, -0.079633480000000 ] - [ 1.076477410000000, -2.379672450000001, 1.127660260000000 ] - [ -0.095690000000000, 0.533047750000000, -1.507993710000000 ] - # 35 (Te) - [ -0.926123229000000, -0.156565690000000, 0.079633480000000 ] - [ -1.076477410000000, -2.379672450000001, 1.127660260000000 ] - [ 0.095690000000000, 0.533047750000000, -1.507993710000000 ] - # 36 (Te) - [ -0.926123229000000, 0.156565690000000, 0.079633480000000 ] - [ 1.076477410000000, -2.379672450000001, -1.127660260000000 ] - [ 0.095690000000000, -0.533047750000000, -1.507993710000000 ] - # 37 (Te) - [ -0.926123229000000, -0.156565690000000, -0.079633480000000 ] - [ -1.076477410000000, -2.379672450000001, -1.127660260000000 ] - [ -0.095690000000000, -0.533047750000000, -1.507993710000000 ] - # 38 (Te) - [ -0.926123229000000, 0.156565690000000, -0.079633480000000 ] - [ 1.076477410000000, -2.379672450000001, 1.127660260000000 ] - [ -0.095690000000000, 0.533047750000000, -1.507993710000000 ] - # 39 (Te) - [ -0.926123229000000, -0.156565690000000, 0.079633480000000 ] - [ -1.076477410000000, -2.379672450000001, 1.127660260000000 ] - [ 0.095690000000000, 0.533047750000000, -1.507993710000000 ] - # 40 (Te) - [ -0.926123229000000, 0.156565690000000, 0.079633480000000 ] - [ 1.076477410000000, -2.379672450000001, -1.127660260000000 ] - [ 0.095690000000000, -0.533047750000000, -1.507993710000000 ] dielectric_constant: - [ 4.849428350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.910079929999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.496777989999999 ] 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: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 2 pair_distance: 8.30684465 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 3 pair_distance: 4.74798590 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: [ 57, 58, 59, 60, 61, 62 ] - atom: 5 pair_distance: 10.20863942 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: [ 63, 64, 65, 66, 67, 68 ] - atom: 7 pair_distance: 10.35457413 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 8 pair_distance: 13.27482104 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 9 pair_distance: 7.12017555 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 10 pair_distance: 10.94077547 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 11 pair_distance: 6.80410341 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: 13 pair_distance: 7.23747483 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: 15 pair_distance: 4.70024529 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 16 pair_distance: 9.54442108 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 17 pair_distance: 3.78128504 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 18 pair_distance: 9.12698113 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 19 pair_distance: 6.60643739 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: [ 113, 114, 115, 116, 117, 118 ] - atom: 21 pair_distance: 6.93274741 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: [ 119, 120, 121, 122, 123, 124 ] - atom: 23 pair_distance: 7.82716301 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 24 pair_distance: 11.41350729 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 25 pair_distance: 4.90585214 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 26 pair_distance: 9.64733400 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 137, 138, 139, 140 ] - atom: 27 pair_distance: 5.18075509 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: [ 141, 142, 143, 144, 145, 146 ] - atom: 29 pair_distance: 10.45095207 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: [ 147, 148, 149, 150, 151, 152 ] - atom: 31 pair_distance: 7.97431933 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 32 pair_distance: 11.51492236 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 157, 158, 159, 160 ] - atom: 33 pair_distance: 4.06140339 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 161, 162, 163, 164 ] - atom: 34 pair_distance: 9.24654885 displacements: - [ 0.0076622181445406, 0.0064257616751224, 0.0000000000000000 ] - [ -0.0076622181445406, -0.0064257616751224, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 165, 166, 167, 168 ] - atom: 35 pair_distance: 5.31615809 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: 37 pair_distance: 9.44184302 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 63 pair_distance: 6.03975111 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: [ 17797, 17798, 17799, 17800, 17801, 17802 ] - atom: 64 pair_distance: 6.12757206 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: [ 17803, 17804, 17805, 17806, 17807, 17808 ] - 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atom: 69 pair_distance: 9.71423855 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: [ 17833, 17834, 17835, 17836, 17837, 17838 ] - atom: 70 pair_distance: 5.27704393 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: [ 17839, 17840, 17841, 17842, 17843, 17844 ] - atom: 71 pair_distance: 10.75413774 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: [ 17845, 17846, 17847, 17848, 17849, 17850 ] - atom: 72 pair_distance: 10.86903439 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: [ 17851, 17852, 17853, 17854, 17855, 17856 ] - atom: 73 pair_distance: 11.35255680 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: [ 17857, 17858, 17859, 17860, 17861, 17862 ] - atom: 74 pair_distance: 7.89691763 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: [ 17863, 17864, 17865, 17866, 17867, 17868 ] - atom: 75 pair_distance: 4.00388118 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: [ 17869, 17870, 17871, 17872, 17873, 17874 ] - atom: 76 pair_distance: 4.30296347 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: [ 17875, 17876, 17877, 17878, 17879, 17880 ] - atom: 77 pair_distance: 9.98100265 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: [ 17881, 17882, 17883, 17884, 17885, 17886 ] - atom: 78 pair_distance: 12.98553357 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: [ 17887, 17888, 17889, 17890, 17891, 17892 ] - atom: 79 pair_distance: 6.71384742 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: [ 17893, 17894, 17895, 17896, 17897, 17898 ] - atom: 80 pair_distance: 6.71384742 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: [ 17899, 17900, 17901, 17902, 17903, 17904 ]displacement_pair_info: number_of_singles: 48 number_of_pairs: 17856 duplicated_supercell_ids: # 0 means perfect supercell - 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