# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/5ca166d9-6a9c-4210-8de7-9fbe08f129f4/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ca(CdP)2 / P-3m1 (164) / materials id 9570](https://mdr.nims.go.jp/datasets/f9c704c3-2a55-41da-a540-072bf46912c0) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""primitive_matrix:- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.247240767533676, 0.000000000000000, 0.000000000000000 ] # a - [ -2.123620383766838, 3.678218400673081, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.903984580000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.237263630154586 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.762736369845414 ] mass: 30.973762 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Cd # 4 coordinates: [ 0.333333333333333, 0.666666666666667, 0.361790853611807 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.666666666666667, 0.333333333333333, 0.638209146388193 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.235446977163173, 0.135935375645042, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.271870751290084, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144843892452610 ] # c*unit_cell: lattice: - [ 4.247240767533676, 0.000000000000000, 0.000000000000000 ] # a - [ -2.123620383766838, 3.678218400673081, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.903984580000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.237263630154586 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.762736369845414 ] mass: 30.973762 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333333333333, 0.666666666666667, 0.361790853611807 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666666666667, 0.333333333333333, 0.638209146388193 ] mass: 112.411000 reduced_to: 5supercell: lattice: - [ 12.741722302601030, 0.000000000000000, 0.000000000000000 ] # a - [ -6.370861151300515, 11.034655202019243, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.807969160000001 ] # c points: - symbol: P # 1 coordinates: [ 0.222222222222222, 0.111111111111111, 0.118631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.555555555555556, 0.111111111111111, 0.118631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.888888888888889, 0.111111111111111, 0.118631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.222222222222222, 0.444444444444444, 0.118631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.555555555555556, 0.444444444444444, 0.118631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.888888888888889, 0.444444444444444, 0.118631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.222222222222222, 0.777777777777778, 0.118631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.555555555555556, 0.777777777777778, 0.118631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.888888888888889, 0.777777777777778, 0.118631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 10 coordinates: [ 0.222222222222222, 0.111111111111111, 0.618631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 11 coordinates: [ 0.555555555555556, 0.111111111111111, 0.618631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 12 coordinates: [ 0.888888888888889, 0.111111111111111, 0.618631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 13 coordinates: [ 0.222222222222222, 0.444444444444444, 0.618631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 14 coordinates: [ 0.555555555555556, 0.444444444444444, 0.618631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 15 coordinates: [ 0.888888888888889, 0.444444444444444, 0.618631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 16 coordinates: [ 0.222222222222222, 0.777777777777778, 0.618631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 17 coordinates: [ 0.555555555555556, 0.777777777777778, 0.618631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 18 coordinates: [ 0.888888888888889, 0.777777777777778, 0.618631815077293 ] mass: 30.973762 reduced_to: 1 - symbol: P # 19 coordinates: [ 0.111111111111111, 0.222222222222222, 0.381368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.444444444444444, 0.222222222222222, 0.381368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.777777777777778, 0.222222222222222, 0.381368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 22 coordinates: [ 0.111111111111111, 0.555555555555556, 0.381368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 23 coordinates: [ 0.444444444444444, 0.555555555555556, 0.381368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 24 coordinates: [ 0.777777777777778, 0.555555555555556, 0.381368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 25 coordinates: [ 0.111111111111111, 0.888888888888889, 0.381368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 26 coordinates: [ 0.444444444444444, 0.888888888888889, 0.381368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 27 coordinates: [ 0.777777777777778, 0.888888888888889, 0.381368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 28 coordinates: [ 0.111111111111111, 0.222222222222222, 0.881368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 29 coordinates: [ 0.444444444444444, 0.222222222222222, 0.881368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 30 coordinates: [ 0.777777777777778, 0.222222222222222, 0.881368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 31 coordinates: [ 0.111111111111111, 0.555555555555556, 0.881368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 32 coordinates: [ 0.444444444444444, 0.555555555555556, 0.881368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 33 coordinates: [ 0.777777777777778, 0.555555555555556, 0.881368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 34 coordinates: [ 0.111111111111111, 0.888888888888889, 0.881368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 35 coordinates: [ 0.444444444444444, 0.888888888888889, 0.881368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: P # 36 coordinates: [ 0.777777777777778, 0.888888888888889, 0.881368184922707 ] mass: 30.973762 reduced_to: 19 - symbol: Ca # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Cd # 55 coordinates: [ 0.111111111111111, 0.222222222222222, 0.180895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 56 coordinates: [ 0.444444444444444, 0.222222222222222, 0.180895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 57 coordinates: [ 0.777777777777778, 0.222222222222222, 0.180895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 58 coordinates: [ 0.111111111111111, 0.555555555555556, 0.180895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 59 coordinates: [ 0.444444444444444, 0.555555555555556, 0.180895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 60 coordinates: [ 0.777777777777778, 0.555555555555556, 0.180895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 61 coordinates: [ 0.111111111111111, 0.888888888888889, 0.180895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 62 coordinates: [ 0.444444444444444, 0.888888888888889, 0.180895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 63 coordinates: [ 0.777777777777778, 0.888888888888889, 0.180895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 64 coordinates: [ 0.111111111111111, 0.222222222222222, 0.680895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 65 coordinates: [ 0.444444444444444, 0.222222222222222, 0.680895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 66 coordinates: [ 0.777777777777778, 0.222222222222222, 0.680895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 67 coordinates: [ 0.111111111111111, 0.555555555555556, 0.680895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 68 coordinates: [ 0.444444444444444, 0.555555555555556, 0.680895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 69 coordinates: [ 0.777777777777778, 0.555555555555556, 0.680895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 70 coordinates: [ 0.111111111111111, 0.888888888888889, 0.680895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 71 coordinates: [ 0.444444444444444, 0.888888888888889, 0.680895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 72 coordinates: [ 0.777777777777778, 0.888888888888889, 0.680895426805904 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 73 coordinates: [ 0.222222222222222, 0.111111111111111, 0.319104573194097 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.555555555555556, 0.111111111111111, 0.319104573194097 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.888888888888889, 0.111111111111111, 0.319104573194097 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.222222222222222, 0.444444444444444, 0.319104573194097 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.555555555555556, 0.444444444444444, 0.319104573194097 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 78 coordinates: [ 0.888888888888889, 0.444444444444444, 0.319104573194097 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 79 coordinates: [ 0.222222222222222, 0.777777777777778, 0.319104573194097 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 80 coordinates: [ 0.555555555555556, 0.777777777777778, 0.319104573194097 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 81 coordinates: [ 0.888888888888889, 0.777777777777778, 0.319104573194097 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 82 coordinates: [ 0.222222222222222, 0.111111111111111, 0.819104573194096 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 83 coordinates: [ 0.555555555555556, 0.111111111111111, 0.819104573194096 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 84 coordinates: [ 0.888888888888889, 0.111111111111111, 0.819104573194096 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 85 coordinates: [ 0.222222222222222, 0.444444444444444, 0.819104573194096 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 86 coordinates: [ 0.555555555555556, 0.444444444444444, 0.819104573194096 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 87 coordinates: [ 0.888888888888889, 0.444444444444444, 0.819104573194096 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 88 coordinates: [ 0.222222222222222, 0.777777777777778, 0.819104573194096 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 89 coordinates: [ 0.555555555555556, 0.777777777777778, 0.819104573194096 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 90 coordinates: [ 0.888888888888889, 0.777777777777778, 0.819104573194096 ] mass: 112.411000 reduced_to: 73nac: born_effective_charge: - # 1 (P) - [ -3.713738522000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.713738522000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.398220360000000 ] - # 2 (P) - [ -3.713738522000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.713738522000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.398220360000000 ] - # 3 (Ca) - [ 2.702096048000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702096048000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.081051780000000 ] - # 4 (Cd) - [ 2.362690498000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.362690498000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.857694470000000 ] - # 5 (Cd) - [ 2.362690498000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.362690498000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.857694470000000 ] dielectric_constant: - [ 18.195322330000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 18.195322330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 13.650247040000002 ] 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 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 13, 14, 15, 16, 17, 18 ] - atom: 2 pair_distance: 4.24724077 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19, 20, 21, 22, 23, 24 ] - atom: 3 pair_distance: 4.24724077 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28, 29, 30 ] - atom: 4 pair_distance: 4.24724077 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34, 35, 36 ] - atom: 5 pair_distance: 4.24724077 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40, 41, 42 ] - atom: 6 pair_distance: 7.35643680 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46, 47, 48 ] - atom: 7 pair_distance: 4.24724077 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52, 53, 54 ] - atom: 8 pair_distance: 7.35643680 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58, 59, 60 ] - atom: 9 pair_distance: 4.24724077 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64, 65, 66 ] - atom: 10 pair_distance: 6.90398458 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 11 pair_distance: 8.10580392 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76, 77, 78 ] - atom: 12 pair_distance: 8.10580392 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 13 pair_distance: 8.10580392 displacements: - 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[ 2870, 1766 ] - [ 3243, 1947 ] - [ 3363, 1948 ] - [ 3244, 2067 ] - [ 3364, 2068 ] - [ 554, 0 ] - [ 14, 0 ] - [ 553, 0 ] - [ 13, 0 ] - [ 2978, 0 ] - [ 2438, 0 ] - [ 2977, 0 ] - [ 2437, 0 ]