# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a546874a-c63d-410b-8c7d-38329202534f/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 RbLiZn2O3 / P4_2/mnm (136) / materials id 18422](https://mdr.nims.go.jp/datasets/644562be-4fe0-4b2a-9a88-8587c969e7d5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - 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symbol: Rb # 111 coordinates: [ 0.109732035677359, 0.109732035677359, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.109732035677359, 0.109732035677359, 0.750000000000000 ] mass: 85.467800 reduced_to: 109nac: born_effective_charge: - # 1 (Li) - [ 0.879357701428572, -0.180932030000000, 0.000000000000000 ] - [ -0.180932030000000, 0.879357701428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.925444661428572 ] - # 2 (Li) - [ 0.879357701428572, -0.180932030000000, 0.000000000000000 ] - [ -0.180932030000000, 0.879357701428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.925444661428572 ] - # 3 (Li) - [ 0.879357701428572, 0.180932030000000, 0.000000000000000 ] - [ 0.180932030000000, 0.879357701428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.925444661428572 ] - # 4 (Li) - [ 0.879357701428572, 0.180932030000000, 0.000000000000000 ] - [ 0.180932030000000, 0.879357701428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.925444661428572 ] - # 5 (O) - [ -1.621040218571429, -0.017190550000000, 0.000000000000000 ] - [ -0.251383470000000, -2.220739968571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.330622978571428 ] - # 6 (O) - [ -2.220739968571428, -0.251383470000000, 0.000000000000000 ] - [ -0.017190550000000, -1.621040218571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.330622978571428 ] - # 7 (O) - [ -2.220739968571428, -0.251383470000000, 0.000000000000000 ] - [ -0.017190550000000, -1.621040218571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.330622978571428 ] - # 8 (O) - [ -1.621040218571429, 0.017190550000000, 0.000000000000000 ] - [ 0.251383470000000, -2.220739968571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.330622978571428 ] - # 9 (O) - [ -2.219484528571428, 0.424649860000000, 0.000000000000000 ] - [ 0.424649860000000, -2.219484528571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.669145458571428 ] - # 10 (O) - [ -2.219484528571428, -0.424649860000000, 0.000000000000000 ] - [ -0.424649860000000, -2.219484528571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.669145458571428 ] - # 11 (O) - [ -2.219484528571428, -0.424649860000000, 0.000000000000000 ] - [ -0.424649860000000, -2.219484528571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.669145458571428 ] - # 12 (O) - [ -2.219484528571428, 0.424649860000000, 0.000000000000000 ] - [ 0.424649860000000, -2.219484528571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.669145458571428 ] - # 13 (O) - [ -1.621040218571429, -0.017190550000000, 0.000000000000000 ] - [ -0.251383470000000, -2.220739968571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.330622978571428 ] - # 14 (O) - [ -2.220739968571428, 0.251383470000000, 0.000000000000000 ] - [ 0.017190550000000, -1.621040218571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.330622978571428 ] - # 15 (O) - [ -2.220739968571428, 0.251383470000000, 0.000000000000000 ] - [ 0.017190550000000, -1.621040218571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.330622978571428 ] - # 16 (O) - [ -1.621040218571429, 0.017190550000000, 0.000000000000000 ] - [ 0.251383470000000, -2.220739968571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.330622978571428 ] - # 17 (Zn) - [ 1.980478541428571, -0.360034060000000, 0.000000000000000 ] - [ -0.109517870000000, 1.869141651428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.098779671428571 ] - # 18 (Zn) - [ 1.980478541428571, -0.360034060000000, 0.000000000000000 ] - [ -0.109517870000000, 1.869141651428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.098779671428571 ] - # 19 (Zn) - [ 1.869141651428571, 0.109517870000000, 0.000000000000000 ] - [ 0.360034060000000, 1.980478541428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.098779671428571 ] - # 20 (Zn) - [ 1.869141651428571, 0.109517870000000, 0.000000000000000 ] - [ 0.360034060000000, 1.980478541428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.098779671428571 ] - # 21 (Zn) - [ 1.869141651428571, -0.109517870000000, 0.000000000000000 ] - [ -0.360034060000000, 1.980478541428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.098779671428571 ] - # 22 (Zn) - [ 1.980478541428571, 0.360034060000000, 0.000000000000000 ] - [ 0.109517870000000, 1.869141651428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.098779671428571 ] - # 23 (Zn) - [ 1.980478541428571, 0.360034060000000, 0.000000000000000 ] - [ 0.109517870000000, 1.869141651428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.098779671428571 ] - # 24 (Zn) - [ 1.869141651428571, -0.109517870000000, 0.000000000000000 ] - [ -0.360034060000000, 1.980478541428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.098779671428571 ] - # 25 (Rb) - [ 1.332286821428571, -0.118511030000000, 0.000000000000000 ] - [ -0.118511030000000, 1.332286821428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.207387411428571 ] - # 26 (Rb) - [ 1.332286821428571, 0.118511030000000, 0.000000000000000 ] - [ 0.118511030000000, 1.332286821428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.207387411428571 ] - # 27 (Rb) - [ 1.332286821428571, 0.118511030000000, 0.000000000000000 ] - [ 0.118511030000000, 1.332286821428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.207387411428571 ] - # 28 (Rb) - [ 1.332286821428571, -0.118511030000000, 0.000000000000000 ] - [ -0.118511030000000, 1.332286821428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.207387411428571 ] dielectric_constant: - [ 3.987784970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.987784970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.027854560000001 ] 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: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 2 pair_distance: 3.42243045 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: 3 pair_distance: 6.84486090 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 5 pair_distance: 5.85632201 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 6 pair_distance: 6.78303308 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 7 pair_distance: 9.00825334 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 9 pair_distance: 5.52590569 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: 11 pair_distance: 7.34586237 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: 13 pair_distance: 5.52590569 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: 15 pair_distance: 7.34586237 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: 17 pair_distance: 5.62524163 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 18 pair_distance: 6.58455569 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: [ 81, 82, 83, 84, 85, 86 ] - atom: 19 pair_distance: 8.85976660 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 21 pair_distance: 1.96129702 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 22 pair_distance: 3.94458061 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: 23 pair_distance: 7.12030946 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 25 pair_distance: 5.62524163 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 26 pair_distance: 6.58455569 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 27 pair_distance: 8.85976660 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 29 pair_distance: 5.06147767 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: 31 pair_distance: 7.00318618 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: 33 pair_distance: 1.92358196 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: 35 pair_distance: 5.20828455 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: 37 pair_distance: 4.82016750 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 38 pair_distance: 5.91160257 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: [ 147, 148, 149, 150, 151, 152 ] - atom: 39 pair_distance: 8.37174626 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 41 pair_distance: 4.82016750 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 157, 158, 159, 160 ] - atom: 42 pair_distance: 5.91160257 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: 43 pair_distance: 8.37174626 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 167, 168, 169, 170 ] - atom: 45 pair_distance: 5.26366149 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: [ 171, 172, 173, 174, 175, 176 ] - atom: 47 pair_distance: 7.15067778 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: [ 177, 178, 179, 180, 181, 182 ] - atom: 49 pair_distance: 1.96129702 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 183, 184, 185, 186 ] - atom: 50 pair_distance: 3.94458061 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: 51 pair_distance: 7.12030946 displacements: - [ 0.0060162539409624, 0.0000000000000000, 0.0079877837049994 ] - [ -0.0060162539409624, 0.0000000000000000, -0.0079877837049994 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - 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[ 8937, 1786 ] - [ 9305, 1789 ] - [ 9665, 1790 ] - [ 8574, 2149 ] - [ 8938, 2150 ] - [ 9306, 2153 ] - [ 9666, 2154 ] - [ 8575, 2513 ] - [ 8939, 2514 ] - [ 9307, 2517 ] - [ 9667, 2518 ] - [ 8576, 2877 ] - [ 8940, 2878 ] - [ 9308, 2881 ] - [ 9668, 2882 ] - [ 8577, 3505 ] - [ 8941, 3506 ] - [ 9309, 3509 ] - [ 9669, 3510 ] - [ 8578, 4177 ] - [ 8942, 4178 ] - [ 9310, 4181 ] - [ 9670, 4182 ] - [ 7373, 5213 ] - [ 8045, 5214 ] - [ 7374, 5573 ] - [ 8046, 5574 ] - [ 9379, 5307 ] - [ 9739, 5308 ] - [ 9380, 5667 ] - [ 9740, 5668 ] - [ 9461, 7757 ] - [ 9821, 7758 ] - [ 9462, 8429 ] - [ 9822, 8430 ] - [ 1116, 0 ] - [ 756, 0 ] - [ 1115, 0 ] - [ 755, 0 ] - [ 2620, 0 ] - [ 2256, 0 ] - [ 2619, 0 ] - [ 2255, 0 ] - [ 3702, 0 ] - [ 3030, 0 ] - [ 3701, 0 ] - [ 3029, 0 ] - [ 5492, 0 ] - [ 5132, 0 ] - [ 5491, 0 ] - [ 5131, 0 ] - [ 7024, 0 ] - [ 6660, 0 ] - [ 7023, 0 ] - [ 6659, 0 ] - [ 8238, 0 ] - [ 7566, 0 ] - [ 8237, 0 ] - [ 7565, 0 ] - [ 9916, 0 ] - [ 9556, 0 ] - [ 9915, 0 ] - [ 9555, 0 ]