# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/476867b7-4d0c-4796-8186-0b733fecc8ae/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 Na5Al3H14 / P4/mnc (128) / materials id 24822](https://mdr.nims.go.jp/datasets/e3f8c1e1-14be-4db3-941f-03c5a2ce9962) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mnc" number: 128 Hall_symbol: "-P 4 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, 1 ]primitive_cell: lattice: - 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symbol: Na # 35 coordinates: [ 0.297038770179990, 0.797038770179991, 0.750000000000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.202961229820010, 0.297038770179990, 0.750000000000000 ] mass: 22.989769 reduced_to: 36 - symbol: Na # 37 coordinates: [ 0.797038770179991, 0.702961229820009, 0.750000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.702961229820009, 0.202961229820010, 0.750000000000000 ] mass: 22.989769 reduced_to: 38 - symbol: Al # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 44nac: born_effective_charge: - # 1 (H) - [ -0.776253730454545, 0.037053620000000, -0.062299810000000 ] - [ 0.053364620000000, -0.858858670454545, 0.188013410000000 ] - [ -0.065560600000000, 0.207715170000000, -0.885463361818182 ] - # 2 (H) - [ -0.776253730454545, 0.037053620000000, 0.062299810000000 ] - [ 0.053364620000000, -0.858858670454545, -0.188013410000000 ] - [ 0.065560600000000, -0.207715170000000, -0.885463361818182 ] - # 3 (H) - [ -0.858858670454545, 0.053364620000000, -0.188013410000000 ] - [ 0.037053620000000, -0.776253730454545, 0.062299810000000 ] - [ -0.207715170000000, 0.065560600000000, -0.885463361818182 ] - # 4 (H) - [ -0.858858670454545, -0.053364620000000, 0.188013410000000 ] - [ -0.037053620000000, -0.776253730454545, 0.062299810000000 ] - [ 0.207715170000000, 0.065560600000000, -0.885463361818182 ] - # 5 (H) - [ -0.858858670454545, -0.053364620000000, -0.188013410000000 ] - [ -0.037053620000000, -0.776253730454545, -0.062299810000000 ] - [ -0.207715170000000, -0.065560600000000, -0.885463361818182 ] - # 6 (H) - [ -0.776253730454545, -0.037053620000000, -0.062299810000000 ] - [ -0.053364620000000, -0.858858670454545, -0.188013410000000 ] - [ -0.065560600000000, -0.207715170000000, -0.885463361818182 ] - # 7 (H) - [ -0.776253730454545, -0.037053620000000, 0.062299810000000 ] - [ -0.053364620000000, -0.858858670454545, 0.188013410000000 ] - [ 0.065560600000000, 0.207715170000000, -0.885463361818182 ] - # 8 (H) - [ -0.858858670454545, 0.053364620000000, 0.188013410000000 ] - [ 0.037053620000000, -0.776253730454545, -0.062299810000000 ] - [ 0.207715170000000, -0.065560600000000, -0.885463361818182 ] - # 9 (H) - [ -0.776253730454545, 0.037053620000000, -0.062299810000000 ] - [ 0.053364620000000, -0.858858670454545, 0.188013410000000 ] - [ -0.065560600000000, 0.207715170000000, -0.885463361818182 ] - # 10 (H) - [ -0.776253730454545, 0.037053620000000, 0.062299810000000 ] - [ 0.053364620000000, -0.858858670454545, -0.188013410000000 ] - [ 0.065560600000000, -0.207715170000000, -0.885463361818182 ] - # 11 (H) - [ -0.858858670454545, 0.053364620000000, -0.188013410000000 ] - [ 0.037053620000000, -0.776253730454545, 0.062299810000000 ] - [ -0.207715170000000, 0.065560600000000, -0.885463361818182 ] - # 12 (H) - [ -0.858858670454545, -0.053364620000000, 0.188013410000000 ] - [ -0.037053620000000, -0.776253730454545, 0.062299810000000 ] - [ 0.207715170000000, 0.065560600000000, -0.885463361818182 ] - # 13 (H) - [ -0.858858670454545, -0.053364620000000, -0.188013410000000 ] - [ -0.037053620000000, -0.776253730454545, -0.062299810000000 ] - [ -0.207715170000000, -0.065560600000000, -0.885463361818182 ] - # 14 (H) - [ -0.776253730454545, -0.037053620000000, -0.062299810000000 ] - [ -0.053364620000000, -0.858858670454545, -0.188013410000000 ] - [ -0.065560600000000, -0.207715170000000, -0.885463361818182 ] - # 15 (H) - [ -0.776253730454545, -0.037053620000000, 0.062299810000000 ] - [ -0.053364620000000, -0.858858670454545, 0.188013410000000 ] - [ 0.065560600000000, 0.207715170000000, -0.885463361818182 ] - # 16 (H) - [ -0.858858670454545, 0.053364620000000, 0.188013410000000 ] - [ 0.037053620000000, -0.776253730454545, -0.062299810000000 ] - [ 0.207715170000000, -0.065560600000000, -0.885463361818182 ] - # 17 (H) - [ -0.772962660454545, 0.018856250000000, 0.000000000000000 ] - [ -0.018856250000000, -0.772962660454545, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.154510061818182 ] - # 18 (H) - [ -0.772962660454545, -0.018856250000000, 0.000000000000000 ] - [ 0.018856250000000, -0.772962660454545, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.154510061818182 ] - # 19 (H) - [ -0.772962660454545, 0.018856250000000, 0.000000000000000 ] - [ -0.018856250000000, -0.772962660454545, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.154510061818182 ] - # 20 (H) - [ -0.772962660454545, -0.018856250000000, 0.000000000000000 ] - [ 0.018856250000000, -0.772962660454545, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.154510061818182 ] - # 21 (H) - [ -1.491363310454546, -0.000987160000000, 0.000000000000000 ] - [ -0.000276290000000, -0.611684100454545, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.550809391818182 ] - # 22 (H) - [ -0.611684100454545, 0.000276290000000, 0.000000000000000 ] - [ 0.000987160000000, -1.491363310454546, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.550809391818182 ] - # 23 (H) - [ -0.611684100454545, 0.000276290000000, 0.000000000000000 ] - [ 0.000987160000000, -1.491363310454546, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.550809391818182 ] - # 24 (H) - [ -1.491363310454546, 0.000987160000000, 0.000000000000000 ] - [ 0.000276290000000, -0.611684100454545, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.550809391818182 ] - # 25 (H) - [ -1.491363310454546, 0.000987160000000, 0.000000000000000 ] - [ 0.000276290000000, -0.611684100454545, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.550809391818182 ] - # 26 (H) - [ -1.491363310454546, -0.000987160000000, 0.000000000000000 ] - [ -0.000276290000000, -0.611684100454545, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.550809391818182 ] - # 27 (H) - [ -0.611684100454545, -0.000276290000000, 0.000000000000000 ] - [ -0.000987160000000, -1.491363310454546, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.550809391818182 ] - # 28 (H) - [ -0.611684100454545, -0.000276290000000, 0.000000000000000 ] - [ -0.000987160000000, -1.491363310454546, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.550809391818182 ] - # 29 (Na) - [ 1.295371449545455, 0.061682680000000, 0.000000000000000 ] - [ -0.061682680000000, 1.295371449545455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.874814308181818 ] - # 30 (Na) - [ 1.295371449545455, -0.061682680000000, 0.000000000000000 ] - [ 0.061682680000000, 1.295371449545455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.874814308181818 ] - # 31 (Na) - [ 0.973084679545455, 0.075774680000000, 0.134082890000000 ] - [ 0.075774680000000, 0.973084679545455, -0.134082890000000 ] - [ 0.099939520000000, -0.099939520000000, 1.194035778181818 ] - # 32 (Na) - [ 0.973084679545455, -0.075774680000000, 0.134082890000000 ] - [ -0.075774680000000, 0.973084679545455, 0.134082890000000 ] - [ 0.099939520000000, 0.099939520000000, 1.194035778181818 ] - # 33 (Na) - [ 0.973084679545455, -0.075774680000000, -0.134082890000000 ] - [ -0.075774680000000, 0.973084679545455, -0.134082890000000 ] - [ -0.099939520000000, -0.099939520000000, 1.194035778181818 ] - # 34 (Na) - [ 0.973084679545455, 0.075774680000000, -0.134082890000000 ] - [ 0.075774680000000, 0.973084679545455, 0.134082890000000 ] - [ -0.099939520000000, 0.099939520000000, 1.194035778181818 ] - # 35 (Na) - [ 0.973084679545455, 0.075774680000000, -0.134082890000000 ] - [ 0.075774680000000, 0.973084679545455, 0.134082890000000 ] - [ -0.099939520000000, 0.099939520000000, 1.194035778181818 ] - # 36 (Na) - [ 0.973084679545455, -0.075774680000000, -0.134082890000000 ] - [ -0.075774680000000, 0.973084679545455, -0.134082890000000 ] - [ -0.099939520000000, -0.099939520000000, 1.194035778181818 ] - # 37 (Na) - [ 0.973084679545455, -0.075774680000000, 0.134082890000000 ] - [ -0.075774680000000, 0.973084679545455, 0.134082890000000 ] - [ 0.099939520000000, 0.099939520000000, 1.194035778181818 ] - # 38 (Na) - [ 0.973084679545455, 0.075774680000000, 0.134082890000000 ] - [ 0.075774680000000, 0.973084679545455, -0.134082890000000 ] - [ 0.099939520000000, -0.099939520000000, 1.194035778181818 ] - # 39 (Al) - [ 2.537815339545455, -0.389818770000000, 0.000000000000000 ] - [ 0.389818770000000, 2.537815339545455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.142607228181818 ] - # 40 (Al) - [ 2.537815339545455, 0.389818770000000, 0.000000000000000 ] - [ -0.389818770000000, 2.537815339545455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.142607228181818 ] - # 41 (Al) - [ 1.816607769545455, 0.170423930000000, 0.000000000000000 ] - [ -0.267405430000000, 2.750336469545455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.901199968181818 ] - # 42 (Al) - [ 2.750336469545455, 0.267405430000000, 0.000000000000000 ] - [ -0.170423930000000, 1.816607769545455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.901199968181818 ] - # 43 (Al) - [ 1.816607769545455, -0.170423930000000, 0.000000000000000 ] - [ 0.267405430000000, 2.750336469545455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.901199968181818 ] - # 44 (Al) - [ 2.750336469545455, -0.267405430000000, 0.000000000000000 ] - [ 0.170423930000000, 1.816607769545455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.901199968181818 ] dielectric_constant: - [ 3.923112470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.923112470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.771297550000000 ] 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 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 35, 36, 37, 38, 39, 40 ] - atom: 2 pair_distance: 2.47738060 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: [ 41, 42, 43, 44, 45, 46 ] - atom: 3 pair_distance: 3.48018691 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: [ 47, 48, 49, 50, 51, 52 ] - atom: 4 pair_distance: 3.00641215 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: 5 pair_distance: 3.00641215 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: 6 pair_distance: 4.93921391 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: 7 pair_distance: 4.33969717 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: 8 pair_distance: 2.93068469 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: [ 77, 78, 79, 80, 81, 82 ] - atom: 9 pair_distance: 3.46395934 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: [ 83, 84, 85, 86, 87, 88 ] - atom: 10 pair_distance: 2.42107408 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: [ 89, 90, 91, 92, 93, 94 ] - atom: 11 pair_distance: 5.24564368 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: 12 pair_distance: 3.86006654 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: [ 101, 102, 103, 104, 105, 106 ] - atom: 13 pair_distance: 3.86006654 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: [ 107, 108, 109, 110, 111, 112 ] - atom: 14 pair_distance: 6.14498465 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: [ 113, 114, 115, 116, 117, 118 ] - atom: 15 pair_distance: 6.58207406 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: 16 pair_distance: 5.57131634 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: 17 pair_distance: 3.18005869 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: 18 pair_distance: 3.02454907 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: 19 pair_distance: 4.31544988 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: [ 143, 144, 145, 146, 147, 148 ] - atom: 20 pair_distance: 5.04252191 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: [ 149, 150, 151, 152, 153, 154 ] - atom: 21 pair_distance: 2.52280786 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: [ 155, 156, 157, 158, 159, 160 ] - atom: 22 pair_distance: 2.61475907 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: 23 pair_distance: 4.29643907 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: [ 167, 168, 169, 170, 171, 172 ] - atom: 24 pair_distance: 5.16362074 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: [ 173, 174, 175, 176, 177, 178 ] - atom: 25 pair_distance: 4.35851516 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: [ 179, 180, 181, 182, 183, 184 ] - atom: 26 pair_distance: 2.42173998 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: [ 185, 186, 187, 188, 189, 190 ] - atom: 27 pair_distance: 4.83327419 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: [ 191, 192, 193, 194, 195, 196 ] - atom: 28 pair_distance: 4.06181102 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: [ 197, 198, 199, 200, 201, 202 ] - atom: 29 pair_distance: 5.00935907 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: [ 203, 204, 205, 206, 207, 208 ] - atom: 30 pair_distance: 2.44635584 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: [ 209, 210, 211, 212, 213, 214 ] - atom: 31 pair_distance: 2.17681081 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: [ 215, 216, 217, 218, 219, 220 ] - atom: 32 pair_distance: 4.11914045 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: [ 221, 222, 223, 224, 225, 226 ] - atom: 33 pair_distance: 2.20819536 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: [ 227, 228, 229, 230, 231, 232 ] - atom: 34 pair_distance: 3.00610166 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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