# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ad065ecf-65d8-4be9-929b-3044717e523b/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 K2ZnF4 / I4/mmm (139) / materials id 9583](https://mdr.nims.go.jp/datasets/d344e12c-f581-4d08-8d42-da24a7a2d455) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.245264994945039, 0.000000000000000, 0.076198917927513 ] # b* - [ 0.245264994945039, 0.245264994945039, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.077222680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.077222680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.123545940000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.154111328034198 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.345888671965802 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.654111328034198 ] mass: 18.998403 reduced_to: 3 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.845888671965802 ] mass: 18.998403 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.144924829656692 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355075170343308 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.644924829656692 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.855075170343308 ] mass: 39.098300 reduced_to: 10 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 13supercell: lattice: - [ 12.231668040000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: K # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.144924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.355075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.355075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.355075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.355075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.355075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.355075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.355075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.355075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.644924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.644924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.644924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.644924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.644924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.644924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.644924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.644924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.644924829656692 ] mass: 39.098300 reduced_to: 73 - symbol: K # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.855075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.855075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.855075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.855075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.855075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.855075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.855075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.855075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: K # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.855075170343308 ] mass: 39.098300 reduced_to: 82 - symbol: Zn # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 109nac: born_effective_charge: - # 1 (F) - [ -0.931133870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.690005759999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821574270000000 ] - # 2 (F) - [ -1.690005759999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.931133870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.821574270000000 ] - # 3 (F) - [ -0.981871670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.981871670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.390830850000000 ] - # 4 (F) - [ -0.981871670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.981871670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.390830850000000 ] - # 5 (K) - [ 1.157564220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.157564220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.211862560000000 ] - # 6 (K) - [ 1.157564220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.157564220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.211862560000000 ] - # 7 (Zn) - [ 2.269754530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.269754530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.001085119999999 ] dielectric_constant: - [ 2.204993519999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.204993519999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.169182929999999 ] 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: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 19, 20 ] - atom: 2 pair_distance: 4.07722268 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 21, 22 ] - atom: 3 pair_distance: 4.07722268 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 23, 24 ] - atom: 4 pair_distance: 4.07722268 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 5 pair_distance: 5.76606361 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - 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atom: 29 pair_distance: 7.61633390 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: [ 89, 90, 91, 92 ] - atom: 30 pair_distance: 4.97604788 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: [ 93, 94, 95, 96 ] - atom: 31 pair_distance: 6.43310168 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 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 37 pair_distance: 7.16719868 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 38 pair_distance: 9.19870787 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 119, 120, 121, 122 ] - atom: 39 pair_distance: 7.16719868 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 123, 124, 125, 126 ] - atom: 43 pair_distance: 9.19870787 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 127, 128 ] - atom: 44 pair_distance: 10.85650570 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 129, 130 ] - atom: 45 pair_distance: 9.19870787 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 131, 132 ] - atom: 46 pair_distance: 6.56177297 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 133, 134 ] - atom: 47 pair_distance: 7.72532260 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 135, 136 ] - atom: 48 pair_distance: 7.72532260 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 137, 138 ] - atom: 49 pair_distance: 7.72532260 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 50 pair_distance: 8.73523635 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 77 pair_distance: 7.59239747 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: 78 pair_distance: 4.93933293 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: [ 175, 176, 177, 178, 179, 180 ] - atom: 82 pair_distance: 5.08626528 displacements: - 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atom: 90 pair_distance: 8.70294943 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: [ 207, 208, 209, 210 ] - atom: 109 pair_distance: 2.03861134 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 110 pair_distance: 4.55847354 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 215, 216, 217, 218 ] - atom: 111 pair_distance: 4.55847354 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 219, 220, 221, 222 ] - atom: 115 pair_distance: 6.11583402 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 223, 224 ] - atom: 116 pair_distance: 7.35031772 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 225, 226 ] - atom: 117 pair_distance: 7.35031772 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 227, 228 ] - atom: 118 pair_distance: 6.87115716 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 229, 230 ] - atom: 119 pair_distance: 8.96996601 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 231, 232 ] - atom: 120 pair_distance: 6.87115716 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 233, 234 ] - atom: 121 pair_distance: 7.98977756 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 235, 236, 237, 238 ] - atom: 122 pair_distance: 9.85312311 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 239, 240, 241, 242 ] - atom: 123 pair_distance: 7.98977756 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 243, 244, 245, 246 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 2 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0056333356133024, 0.0056333356133024, 0.0060440929622067 ] - [ -0.0056333356133024, -0.0056333356133024, -0.0060440929622067 ] displacement_ids: [ 247, 248 ] - 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atom: 100 pair_distance: 3.45386757 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: [ 4277, 4278, 4279, 4280 ] - atom: 101 pair_distance: 6.72136078 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: [ 4281, 4282, 4283, 4284 ] - atom: 104 pair_distance: 8.85574279 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - [ -0.0068181239608960, 0.0000000000000000, -0.0073152707163751 ] displacement_ids: [ 4285, 4286 ] - atom: 109 pair_distance: 0.00000000 displacements: - [ 0.0068181239608960, 0.0000000000000000, 0.0073152707163751 ] - 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[ 3325, 1061 ] - [ 3457, 1062 ] - [ 3326, 1285 ] - [ 3458, 1286 ] - [ 4045, 1125 ] - [ 4177, 1126 ] - [ 4046, 1349 ] - [ 4178, 1350 ] - [ 2543, 1619 ] - [ 2963, 1620 ] - [ 3339, 1623 ] - [ 3471, 1624 ] - [ 2544, 2039 ] - [ 2964, 2040 ] - [ 3340, 2043 ] - [ 3472, 2044 ] - [ 2547, 2291 ] - [ 2967, 2292 ] - [ 3341, 2293 ] - [ 3473, 2294 ] - [ 2548, 2423 ] - [ 2968, 2424 ] - [ 3342, 2425 ] - [ 3474, 2426 ] - [ 3719, 2843 ] - [ 3947, 2844 ] - [ 4115, 2847 ] - [ 4247, 2848 ] - [ 3720, 3263 ] - [ 3948, 3264 ] - [ 4116, 3267 ] - [ 4248, 3268 ] - [ 3723, 3435 ] - [ 3951, 3436 ] - [ 4117, 3437 ] - [ 4249, 3438 ] - [ 3724, 3567 ] - [ 3952, 3568 ] - [ 4118, 3569 ] - [ 4250, 3570 ]