# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4199ff00-b41f-4319-9b34-0b7691f0becc/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 RbDy2CuSe4 / Cmcm (63) / materials id 16118](https://mdr.nims.go.jp/datasets/6d0faaa3-119d-4d5c-bdc1-3d7e3f8a8f10) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.037034515000000, -7.043585439999998, 0.000000000000000 ] # a - 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symbol: Dy # 26 coordinates: [ 0.000000000000000, 0.366452091491790, 0.936557965813453 ] mass: 162.500000 reduced_to: 26 - symbol: Dy # 27 coordinates: [ 0.500000000000000, 0.133547908508210, 0.436557965813453 ] mass: 162.500000 reduced_to: 27 - symbol: Dy # 28 coordinates: [ 0.000000000000000, 0.366452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 29 coordinates: [ 0.000000000000000, 0.633547908508210, 0.063442034186547 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 30 coordinates: [ 0.500000000000000, 0.866452091491790, 0.936557965813453 ] mass: 162.500000 reduced_to: 26 - symbol: Dy # 31 coordinates: [ 0.000000000000000, 0.633547908508210, 0.436557965813453 ] mass: 162.500000 reduced_to: 27 - symbol: Dy # 32 coordinates: [ 0.500000000000000, 0.866452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 28supercell: lattice: - [ 16.296276120000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.087170879999997, 0.000000000000000 ] # b - 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symbol: Dy # 108 coordinates: [ 0.875000000000000, 0.133547908508210, 0.436557965813453 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 109 coordinates: [ 0.000000000000000, 0.366452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 110 coordinates: [ 0.250000000000000, 0.366452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 111 coordinates: [ 0.500000000000000, 0.366452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 112 coordinates: [ 0.750000000000000, 0.366452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 113 coordinates: [ 0.000000000000000, 0.633547908508210, 0.063442034186547 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 114 coordinates: [ 0.250000000000000, 0.633547908508210, 0.063442034186547 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 115 coordinates: [ 0.500000000000000, 0.633547908508210, 0.063442034186547 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 116 coordinates: [ 0.750000000000000, 0.633547908508210, 0.063442034186547 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 117 coordinates: [ 0.125000000000000, 0.866452091491790, 0.936557965813453 ] mass: 162.500000 reduced_to: 101 - symbol: Dy # 118 coordinates: [ 0.375000000000000, 0.866452091491790, 0.936557965813453 ] mass: 162.500000 reduced_to: 101 - symbol: Dy # 119 coordinates: [ 0.625000000000000, 0.866452091491790, 0.936557965813453 ] mass: 162.500000 reduced_to: 101 - symbol: Dy # 120 coordinates: [ 0.875000000000000, 0.866452091491790, 0.936557965813453 ] mass: 162.500000 reduced_to: 101 - symbol: Dy # 121 coordinates: [ 0.000000000000000, 0.633547908508210, 0.436557965813453 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 122 coordinates: [ 0.250000000000000, 0.633547908508210, 0.436557965813453 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 123 coordinates: [ 0.500000000000000, 0.633547908508210, 0.436557965813453 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 124 coordinates: [ 0.750000000000000, 0.633547908508210, 0.436557965813453 ] mass: 162.500000 reduced_to: 105 - symbol: Dy # 125 coordinates: [ 0.125000000000000, 0.866452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 126 coordinates: [ 0.375000000000000, 0.866452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 127 coordinates: [ 0.625000000000000, 0.866452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 128 coordinates: [ 0.875000000000000, 0.866452091491790, 0.563442034186547 ] mass: 162.500000 reduced_to: 109nac: born_effective_charge: - # 1 (Cu) - [ 0.615195681249999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.415132091250001, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.595863990000000 ] - # 2 (Cu) - [ 0.615195681249999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.415132091250001, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.595863990000000 ] - # 3 (Se) - [ -1.615373178750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.385172148750000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.661674779999999 ] - # 4 (Se) - [ -1.615373178750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.385172148750000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.661674779999999 ] - # 5 (Se) - [ -2.694495888750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.245357968750000, 0.443901350000000 ] - [ 0.000000000000000, 0.731141130000000, -2.869859790000000 ] - # 6 (Se) - [ -2.694495888750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.245357968750000, 0.443901350000000 ] - [ 0.000000000000000, 0.731141130000000, -2.869859790000000 ] - # 7 (Se) - [ -4.324162768750001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.162587528750000, 1.020896590000000 ] - [ 0.000000000000000, 0.845532440000000, -1.534237530000000 ] - # 8 (Se) - [ -4.324162768750001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.162587528750000, -1.020896590000000 ] - [ 0.000000000000000, -0.845532440000000, -1.534237530000000 ] - # 9 (Se) - [ -2.694495888750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.245357968750000, -0.443901350000000 ] - [ 0.000000000000000, -0.731141130000000, -2.869859790000000 ] - # 10 (Se) - [ -2.694495888750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.245357968750000, -0.443901350000000 ] - [ 0.000000000000000, -0.731141130000000, -2.869859790000000 ] - # 11 (Rb) - [ 1.105573901249999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.573892621250000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.269811080000000 ] - # 12 (Rb) - [ 1.105573901249999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.573892621250000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.269811080000000 ] - # 13 (Dy) - [ 4.803879071249998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.524725451249999, 0.006882780000000 ] - [ 0.000000000000000, -0.381306370000000, 4.534978410000000 ] - # 14 (Dy) - [ 4.803879071249998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.524725451249999, 0.006882780000000 ] - [ 0.000000000000000, -0.381306370000000, 4.534978410000000 ] - # 15 (Dy) - [ 4.803879071249998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.524725451249999, -0.006882780000000 ] - [ 0.000000000000000, 0.381306370000000, 4.534978410000000 ] - # 16 (Dy) - [ 4.803879071249998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.524725451249999, -0.006882780000000 ] - [ 0.000000000000000, 0.381306370000000, 4.534978410000000 ] dielectric_constant: - [ 8.825195859999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.808672790000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.942472350000001 ] 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: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 2 pair_distance: 4.07406903 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 3 pair_distance: 8.14813806 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 4 pair_distance: 4.07406903 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 5 pair_distance: 7.78255617 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 6 pair_distance: 7.78255617 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 7 pair_distance: 9.68319459 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 8 pair_distance: 9.68319459 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 9 pair_distance: 7.33223059 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 10 pair_distance: 7.33223059 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 11 pair_distance: 9.32511032 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 12 pair_distance: 9.32511032 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 13 pair_distance: 8.46593572 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 14 pair_distance: 9.39521719 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 15 pair_distance: 11.75007325 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 16 pair_distance: 9.39521719 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 17 pair_distance: 8.03267133 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 18 pair_distance: 9.00676675 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 19 pair_distance: 11.44185136 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 20 pair_distance: 9.00676675 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 113, 114, 115, 116 ] - atom: 21 pair_distance: 2.42181848 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 22 pair_distance: 2.42181848 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 23 pair_distance: 6.24990253 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 24 pair_distance: 6.24990253 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 25 pair_distance: 5.59643286 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 26 pair_distance: 5.59643286 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 27 pair_distance: 8.03219383 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 28 pair_distance: 8.03219383 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 29 pair_distance: 2.43288164 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 157, 158, 159, 160, 161, 162 ] - atom: 30 pair_distance: 4.74520300 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 163, 164, 165, 166, 167, 168 ] - atom: 31 pair_distance: 8.50359141 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 181, 182, 183, 184, 185, 186 ] - atom: 34 pair_distance: 6.26473272 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 35 pair_distance: 8.51134261 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: [ 193, 194, 195, 196, 197, 198 ] - atom: 36 pair_distance: 8.51134261 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: [ 199, 200, 201, 202, 203, 204 ] - atom: 49 pair_distance: 8.09164373 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 205, 206, 207, 208 ] - atom: 50 pair_distance: 8.09164373 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 209, 210, 211, 212 ] - atom: 51 pair_distance: 9.93331643 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 213, 214, 215, 216 ] - atom: 52 pair_distance: 9.93331643 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 217, 218, 219, 220 ] - atom: 53 pair_distance: 5.73373999 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 221, 222, 223, 224 ] - atom: 54 pair_distance: 7.03376234 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 225, 226, 227, 228 ] - atom: 55 pair_distance: 9.96332917 displacements: - [ 0.0075374004007095, 0.0000000000000000, 0.0065717269571539 ] - [ -0.0075374004007095, 0.0000000000000000, -0.0065717269571539 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 229, 230, 231, 232 ] - 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