# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7198f5c3-5ace-4adf-80e0-99152ac81cab/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 K3NaSn3Se8 / P4/nbm (125) / materials id 628185](https://mdr.nims.go.jp/datasets/5b4924eb-53a2-49c1-96de-64e3a691bbf8) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Se # 107 coordinates: [ 0.083606052878404, 0.833606052878404, 0.376531980917931 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.583606052878404, 0.833606052878404, 0.376531980917931 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.092212118398122, 0.157787881601878, 0.146737911436076 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.592212118398122, 0.157787881601878, 0.146737911436076 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.092212118398122, 0.657787881601878, 0.146737911436076 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.592212118398122, 0.657787881601878, 0.146737911436076 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.083606052878404, 0.166393947121596, 0.623468019082069 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.583606052878404, 0.166393947121596, 0.623468019082069 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.083606052878404, 0.666393947121596, 0.623468019082069 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.583606052878404, 0.666393947121596, 0.623468019082069 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.157787881601878, 0.092212118398122, 0.853262088563924 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.657787881601878, 0.092212118398122, 0.853262088563924 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.157787881601878, 0.592212118398122, 0.853262088563924 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.657787881601878, 0.592212118398122, 0.853262088563924 ] mass: 78.960000 reduced_to: 117nac: born_effective_charge: - # 1 (K) - [ 1.393662600000000, -0.116902770000000, 0.000000000000000 ] - [ 0.116902770000000, 1.393662600000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.630920621333334 ] - # 2 (K) - [ 1.393662600000000, 0.116902770000000, 0.000000000000000 ] - [ -0.116902770000000, 1.393662600000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.630920621333334 ] - # 3 (K) - [ 1.393662600000000, -0.116902770000000, 0.000000000000000 ] - [ 0.116902770000000, 1.393662600000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.630920621333334 ] - # 4 (K) - [ 1.393662600000000, 0.116902770000000, 0.000000000000000 ] - [ -0.116902770000000, 1.393662600000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.630920621333334 ] - # 5 (K) - [ 1.285247869999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.285247869999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.157321431333334 ] - # 6 (K) - [ 1.285247869999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.285247869999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.157321431333334 ] - # 7 (Na) - [ 0.934346740000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.934346740000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.195744401333333 ] - # 8 (Na) - [ 0.934346740000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.934346740000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.195744401333333 ] - # 9 (Sn) - [ 2.805318909999999, -0.298088060000000, 0.000000000000000 ] - [ -0.298088060000000, 2.805318909999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.587994471333332 ] - # 10 (Sn) - [ 2.805318909999999, 0.298088060000000, 0.000000000000000 ] - [ 0.298088060000000, 2.805318909999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.587994471333332 ] - # 11 (Sn) - [ 2.805318909999999, 0.298088060000000, 0.000000000000000 ] - [ 0.298088060000000, 2.805318909999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.587994471333332 ] - # 12 (Sn) - [ 2.805318909999999, -0.298088060000000, 0.000000000000000 ] - [ -0.298088060000000, 2.805318909999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.587994471333332 ] - # 13 (Sn) - [ 1.880446169999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.880446169999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.013756771333334 ] - # 14 (Sn) - [ 1.880446169999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.880446169999999, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.013756771333334 ] - # 15 (Se) - [ -1.237941520000000, -0.051874340000000, -0.452774620000000 ] - [ -0.051874340000000, -1.237941520000000, -0.452774620000000 ] - [ -0.293090810000000, -0.293090810000000, -1.336113318666666 ] - # 16 (Se) - [ -1.886559429999999, -0.409474610000000, -0.035058060000000 ] - [ -0.409474610000000, -1.886559429999999, -0.035058060000000 ] - [ -0.222548260000000, -0.222548260000000, -2.115049878666667 ] - # 17 (Se) - [ -1.237941520000000, -0.051874340000000, 0.452774620000000 ] - [ -0.051874340000000, -1.237941520000000, 0.452774620000000 ] - [ 0.293090810000000, 0.293090810000000, -1.336113318666666 ] - # 18 (Se) - [ -1.237941520000000, 0.051874340000000, 0.452774620000000 ] - [ 0.051874340000000, -1.237941520000000, -0.452774620000000 ] - [ 0.293090810000000, -0.293090810000000, -1.336113318666666 ] - # 19 (Se) - [ -1.886559429999999, 0.409474610000000, -0.035058060000000 ] - [ 0.409474610000000, -1.886559429999999, 0.035058060000000 ] - [ -0.222548260000000, 0.222548260000000, -2.115049878666667 ] - # 20 (Se) - [ -1.886559429999999, -0.409474610000000, 0.035058060000000 ] - [ -0.409474610000000, -1.886559429999999, 0.035058060000000 ] - [ 0.222548260000000, 0.222548260000000, -2.115049878666667 ] - # 21 (Se) - [ -1.886559429999999, 0.409474610000000, -0.035058060000000 ] - [ 0.409474610000000, -1.886559429999999, 0.035058060000000 ] - [ -0.222548260000000, 0.222548260000000, -2.115049878666667 ] - # 22 (Se) - [ -1.886559429999999, -0.409474610000000, -0.035058060000000 ] - [ -0.409474610000000, -1.886559429999999, -0.035058060000000 ] - [ -0.222548260000000, -0.222548260000000, -2.115049878666667 ] - # 23 (Se) - [ -1.237941520000000, 0.051874340000000, -0.452774620000000 ] - [ 0.051874340000000, -1.237941520000000, 0.452774620000000 ] - [ -0.293090810000000, 0.293090810000000, -1.336113318666666 ] - # 24 (Se) - [ -1.886559429999999, -0.409474610000000, 0.035058060000000 ] - [ -0.409474610000000, -1.886559429999999, 0.035058060000000 ] - [ 0.222548260000000, 0.222548260000000, -2.115049878666667 ] - # 25 (Se) - [ -1.237941520000000, 0.051874340000000, -0.452774620000000 ] - [ 0.051874340000000, -1.237941520000000, 0.452774620000000 ] - [ -0.293090810000000, 0.293090810000000, -1.336113318666666 ] - # 26 (Se) - [ -1.237941520000000, -0.051874340000000, 0.452774620000000 ] - [ -0.051874340000000, -1.237941520000000, 0.452774620000000 ] - [ 0.293090810000000, 0.293090810000000, -1.336113318666666 ] - # 27 (Se) - [ -1.237941520000000, -0.051874340000000, -0.452774620000000 ] - [ -0.051874340000000, -1.237941520000000, -0.452774620000000 ] - [ -0.293090810000000, -0.293090810000000, -1.336113318666666 ] - # 28 (Se) - [ -1.886559429999999, 0.409474610000000, 0.035058060000000 ] - [ 0.409474610000000, -1.886559429999999, -0.035058060000000 ] - [ 0.222548260000000, -0.222548260000000, -2.115049878666667 ] - # 29 (Se) - [ -1.237941520000000, 0.051874340000000, 0.452774620000000 ] - [ 0.051874340000000, -1.237941520000000, -0.452774620000000 ] - [ 0.293090810000000, -0.293090810000000, -1.336113318666666 ] - # 30 (Se) - [ -1.886559429999999, 0.409474610000000, 0.035058060000000 ] - [ 0.409474610000000, -1.886559429999999, -0.035058060000000 ] - [ 0.222548260000000, -0.222548260000000, -2.115049878666667 ] dielectric_constant: - [ 6.104053820000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.104053820000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.577475710000001 ] 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: [ 29, 30, 31, 32, 33, 34 ] - atom: 2 pair_distance: 8.10438297 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: [ 35, 36, 37, 38, 39, 40 ] - atom: 3 pair_distance: 8.10438297 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: [ 41, 42, 43, 44, 45, 46 ] - atom: 4 pair_distance: 11.46132831 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: [ 47, 48, 49, 50, 51, 52 ] - atom: 5 pair_distance: 5.73066416 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 6 pair_distance: 5.73066416 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: [ 59, 60, 61, 62, 63, 64 ] - atom: 7 pair_distance: 5.73066416 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: [ 65, 66, 67, 68, 69, 70 ] - atom: 8 pair_distance: 5.73066416 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: [ 71, 72, 73, 74, 75, 76 ] - atom: 9 pair_distance: 8.39905146 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: [ 77, 78, 79, 80, 81, 82 ] - atom: 10 pair_distance: 8.39905146 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: [ 83, 84, 85, 86, 87, 88 ] - atom: 11 pair_distance: 8.39905146 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: [ 89, 90, 91, 92, 93, 94 ] - atom: 12 pair_distance: 8.39905146 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: [ 95, 96, 97, 98, 99, 100 ] - atom: 13 pair_distance: 6.14032196 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: [ 101, 102, 103, 104, 105, 106 ] - atom: 14 pair_distance: 10.16782067 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: [ 107, 108, 109, 110, 111, 112 ] - atom: 15 pair_distance: 10.16782067 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: 16 pair_distance: 13.00252285 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: 17 pair_distance: 6.86453655 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: [ 125, 126, 127, 128, 129, 130 ] - atom: 18 pair_distance: 6.86453655 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: [ 131, 132, 133, 134, 135, 136 ] - atom: 19 pair_distance: 6.86453655 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: [ 137, 138, 139, 140, 141, 142 ] - atom: 20 pair_distance: 6.86453655 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: [ 143, 144, 145, 146, 147, 148 ] - atom: 21 pair_distance: 3.77906739 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: [ 149, 150, 151, 152, 153, 154 ] - atom: 22 pair_distance: 8.94216829 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: [ 155, 156, 157, 158, 159, 160 ] - atom: 23 pair_distance: 8.94216829 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: [ 161, 162, 163, 164, 165, 166 ] - atom: 24 pair_distance: 12.06828061 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: [ 167, 168, 169, 170, 171, 172 ] - atom: 25 pair_distance: 5.54090301 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: [ 173, 174, 175, 176, 177, 178 ] - atom: 26 pair_distance: 9.81746553 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 ] - 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atom: 102 pair_distance: 6.71187352 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11475, 11476, 11477, 11478 ] - atom: 103 pair_distance: 6.36609807 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11479, 11480, 11481, 11482 ] - atom: 105 pair_distance: 6.53344572 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11483, 11484, 11485, 11486 ] - atom: 106 pair_distance: 10.30077257 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: [ 11487, 11488, 11489, 11490, 11491, 11492 ] - atom: 108 pair_distance: 13.02021191 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11493, 11494, 11495, 11496 ]displacement_pair_info: number_of_singles: 28 number_of_pairs: 11468 duplicated_supercell_ids: # 0 means perfect supercell - [ 1835, 125 ] - 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