# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8ff81e53-a387-4868-98a8-c8b6b073bcc8/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 Rb2Hf2O5 / P4/mmm (123) / materials id 867300](https://mdr.nims.go.jp/datasets/cc30a957-6f73-496b-bee4-a8f003e2d505) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mmm" number: 123 Hall_symbol: "-P 4 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, 1 ]primitive_cell: lattice: - [ 4.026902659999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.026902659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.017567260000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.280048244723940 ] mass: 178.490000 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.719951755276059 ] mass: 178.490000 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.235658003461405 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.764341996538595 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.235658003461405 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.764341996538595 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.248329816842407, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.248329816842407, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110894653864772 ] # c*unit_cell: lattice: - [ 4.026902659999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.026902659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.017567260000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.280048244723940 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.719951755276059 ] mass: 178.490000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.235658003461405 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.764341996538595 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.235658003461405 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.764341996538595 ] mass: 15.999400 reduced_to: 9supercell: lattice: - [ 12.080707979999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.080707979999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.017567260000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Hf # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.280048244723940 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.280048244723940 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.280048244723940 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.280048244723940 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.280048244723940 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.280048244723940 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.280048244723940 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.280048244723940 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.280048244723940 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.719951755276059 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.719951755276059 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.719951755276059 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.719951755276059 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.719951755276059 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.719951755276059 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.719951755276059 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.719951755276059 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.719951755276059 ] mass: 178.490000 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.235658003461405 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.235658003461405 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.235658003461405 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.235658003461405 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.235658003461405 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.235658003461405 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.235658003461405 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.235658003461405 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.235658003461405 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.764341996538595 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.764341996538595 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.764341996538595 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.764341996538595 ] mass: 15.999400 reduced_to: 46 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.764341996538595 ] mass: 15.999400 reduced_to: 46 - symbol: O # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.764341996538595 ] mass: 15.999400 reduced_to: 46 - symbol: O # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.764341996538595 ] mass: 15.999400 reduced_to: 46 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.764341996538595 ] mass: 15.999400 reduced_to: 46 - symbol: O # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.764341996538595 ] mass: 15.999400 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.235658003461405 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.235658003461405 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.235658003461405 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.235658003461405 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.235658003461405 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.235658003461405 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.235658003461405 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.235658003461405 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.235658003461405 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.764341996538595 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.764341996538595 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.764341996538595 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.764341996538595 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.764341996538595 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.764341996538595 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.764341996538595 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.764341996538595 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.764341996538595 ] mass: 15.999400 reduced_to: 73nac: born_effective_charge: - # 1 (Rb) - [ 0.958313500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.958313500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.023616722222222 ] - # 2 (Rb) - [ 1.170572860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.170572860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.044729992222222 ] - # 3 (Hf) - [ 5.993226760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.993226760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.020366402222222 ] - # 4 (Hf) - [ 5.993226760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.993226760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.020366402222222 ] - # 5 (O) - [ -1.668284610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.759878590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.435571747777778 ] - # 6 (O) - [ -1.668284610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.759878590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.435571747777778 ] - # 7 (O) - [ -1.259013480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.259013480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.366792527777778 ] - # 8 (O) - [ -4.759878590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.668284610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.435571747777778 ] - # 9 (O) - [ -4.759878590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.668284610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.435571747777778 ] dielectric_constant: - [ 4.143042559999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.143042559999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.453893950000001 ] 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: - [ 0.0062534476003611, 0.0062534476003611, 0.0046678459935046 ] - [ -0.0062534476003611, -0.0062534476003611, -0.0046678459935046 ] displacement_ids: [ 23, 24 ] - atom: 2 pair_distance: 4.02690266 displacements: - [ 0.0062534476003611, 0.0062534476003611, 0.0046678459935046 ] - [ -0.0062534476003611, -0.0062534476003611, -0.0046678459935046 ] displacement_ids: [ 25, 26 ] - atom: 3 pair_distance: 4.02690266 displacements: - [ 0.0062534476003611, 0.0062534476003611, 0.0046678459935046 ] - [ -0.0062534476003611, -0.0062534476003611, -0.0046678459935046 ] displacement_ids: [ 27, 28 ] - atom: 4 pair_distance: 4.02690266 displacements: - [ 0.0080136590664216, 0.0000000000000000, 0.0059817445922706 ] - [ -0.0080136590664216, 0.0000000000000000, -0.0059817445922706 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 5 pair_distance: 5.69490036 displacements: - [ 0.0080136590664216, 0.0000000000000000, 0.0059817445922706 ] - [ -0.0080136590664216, 0.0000000000000000, -0.0059817445922706 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 6 pair_distance: 5.69490036 displacements: - [ 0.0080136590664216, 0.0000000000000000, 0.0059817445922706 ] - [ -0.0080136590664216, 0.0000000000000000, -0.0059817445922706 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 10 pair_distance: 4.50878363 displacements: - [ 0.0062534476003611, 0.0062534476003611, 0.0046678459935046 ] - [ -0.0062534476003611, -0.0062534476003611, -0.0046678459935046 ] displacement_ids: [ 41, 42 ] - atom: 11 pair_distance: 6.04525226 displacements: - [ 0.0062534476003611, 0.0062534476003611, 0.0046678459935046 ] - [ -0.0062534476003611, -0.0062534476003611, -0.0046678459935046 ] displacement_ids: [ 43, 44 ] - atom: 12 pair_distance: 6.04525226 displacements: - [ 0.0062534476003611, 0.0062534476003611, 0.0046678459935046 ] - [ -0.0062534476003611, -0.0062534476003611, -0.0046678459935046 ] displacement_ids: [ 45, 46 ] - atom: 13 pair_distance: 6.04525226 displacements: - [ 0.0080136590664216, 0.0000000000000000, 0.0059817445922706 ] - [ -0.0080136590664216, 0.0000000000000000, -0.0059817445922706 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 14 pair_distance: 7.26367812 displacements: - [ 0.0080136590664216, 0.0000000000000000, 0.0059817445922706 ] - [ -0.0080136590664216, 0.0000000000000000, -0.0059817445922706 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 15 pair_distance: 7.26367812 displacements: - [ 0.0080136590664216, 0.0000000000000000, 0.0059817445922706 ] - [ -0.0080136590664216, 0.0000000000000000, -0.0059817445922706 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 19 pair_distance: 3.80596699 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: 20 pair_distance: 6.84961859 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: 21 pair_distance: 3.80596699 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: 22 pair_distance: 6.84961859 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - 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