# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b54031b8-ab52-4d10-a1f7-81f3affefe6c/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 Be4TeO7 / F-43m (216) / materials id 27608](https://mdr.nims.go.jp/datasets/d6e7ccd6-9c88-4922-9736-5d8e2701815b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 3.802106160000000, 3.802106160000000 ] # a - [ 3.802106160000000, 0.000000000000000, 3.802106160000000 ] # b - [ 3.802106160000000, 3.802106160000000, 0.000000000000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.627122878354706, 0.627122878354706, 0.627122878354708 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.627122878354706, 0.118631364935880, 0.627122878354708 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.627122878354706, 0.627122878354706, 0.118631364935880 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.118631364935880, 0.627122878354706, 0.627122878354706 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.745971459246491, 0.254028540753509, 0.254028540753509 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.254028540753509, 0.254028540753509, 0.745971459246491 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.745971459246491, 0.745971459246491, 0.254028540753509 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.254028540753509, 0.745971459246491, 0.745971459246491 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.254028540753509, 0.745971459246491, 0.254028540753509 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.745971459246491, 0.254028540753509, 0.745971459246491 ] mass: 15.999400 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.131506059788715, 0.131506059788715, 0.131506059788715 ] # a* - [ 0.131506059788715, -0.131506059788715, 0.131506059788715 ] # b* - [ 0.131506059788715, 0.131506059788715, -0.131506059788715 ] # c*unit_cell: lattice: - [ 7.604212319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.604212319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.604212319999999 ] # c points: - symbol: Be # 1 coordinates: [ 0.127122878354707, 0.127122878354707, 0.627122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.372877121645294, 0.127122878354707, 0.872877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.872877121645293, 0.872877121645293, 0.627122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.627122878354706, 0.872877121645293, 0.872877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.127122878354707, 0.627122878354707, 0.127122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.372877121645294, 0.627122878354707, 0.372877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 7 coordinates: [ 0.872877121645293, 0.372877121645293, 0.127122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 8 coordinates: [ 0.627122878354706, 0.372877121645293, 0.372877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 9 coordinates: [ 0.627122878354707, 0.127122878354707, 0.127122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.872877121645294, 0.127122878354707, 0.372877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 11 coordinates: [ 0.372877121645293, 0.872877121645293, 0.127122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 12 coordinates: [ 0.127122878354706, 0.872877121645293, 0.372877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 13 coordinates: [ 0.627122878354707, 0.627122878354707, 0.627122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 14 coordinates: [ 0.872877121645294, 0.627122878354707, 0.872877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 15 coordinates: [ 0.372877121645293, 0.372877121645293, 0.627122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 16 coordinates: [ 0.127122878354706, 0.372877121645293, 0.872877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.254028540753509, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.754028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.745971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.745971459246491, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.754028540753509, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.245971459246491, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.254028540753509, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.254028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.245971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 28 coordinates: [ 0.745971459246491, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.254028540753509, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.745971459246491, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.754028540753509, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.254028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.245971459246491, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.754028540753509, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.245971459246491, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 39 coordinates: [ 0.754028540753509, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.754028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.745971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 42 coordinates: [ 0.245971459246491, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.254028540753509, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.745971459246491, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 45supercell: lattice: - [ 7.604212319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.604212319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.604212319999999 ] # c points: - symbol: Be # 1 coordinates: [ 0.127122878354707, 0.127122878354707, 0.627122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.372877121645294, 0.127122878354707, 0.872877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.872877121645293, 0.872877121645293, 0.627122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.627122878354706, 0.872877121645293, 0.872877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.127122878354707, 0.627122878354707, 0.127122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.372877121645294, 0.627122878354707, 0.372877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 7 coordinates: [ 0.872877121645293, 0.372877121645293, 0.127122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 8 coordinates: [ 0.627122878354706, 0.372877121645293, 0.372877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 9 coordinates: [ 0.627122878354707, 0.127122878354707, 0.127122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.872877121645294, 0.127122878354707, 0.372877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 11 coordinates: [ 0.372877121645293, 0.872877121645293, 0.127122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 12 coordinates: [ 0.127122878354706, 0.872877121645293, 0.372877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 13 coordinates: [ 0.627122878354707, 0.627122878354707, 0.627122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 14 coordinates: [ 0.872877121645294, 0.627122878354707, 0.872877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 15 coordinates: [ 0.372877121645293, 0.372877121645293, 0.627122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 16 coordinates: [ 0.127122878354706, 0.372877121645293, 0.872877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.254028540753509, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.754028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.745971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.745971459246491, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.754028540753509, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.245971459246491, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.254028540753509, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.254028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.245971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 28 coordinates: [ 0.745971459246491, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.254028540753509, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.745971459246491, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.754028540753509, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.254028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.245971459246491, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.754028540753509, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.245971459246491, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 39 coordinates: [ 0.754028540753509, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.754028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.745971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 42 coordinates: [ 0.245971459246491, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.254028540753509, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.745971459246491, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 45nac: born_effective_charge: - # 1 (Be) - [ 1.954433520833333, -0.193049660000000, -0.193049660000000 ] - [ -0.193049660000000, 1.954433520833333, -0.193049660000000 ] - [ -0.193049660000000, -0.193049660000000, 1.954433520833333 ] - # 2 (Be) - [ 1.954433520833333, 0.193049660000000, -0.193049660000000 ] - [ 0.193049660000000, 1.954433520833333, 0.193049660000000 ] - [ -0.193049660000000, 0.193049660000000, 1.954433520833333 ] - # 3 (Be) - [ 1.954433520833333, -0.193049660000000, 0.193049660000000 ] - [ -0.193049660000000, 1.954433520833333, 0.193049660000000 ] - [ 0.193049660000000, 0.193049660000000, 1.954433520833333 ] - # 4 (Be) - [ 1.954433520833333, 0.193049660000000, 0.193049660000000 ] - [ 0.193049660000000, 1.954433520833333, -0.193049660000000 ] - [ 0.193049660000000, -0.193049660000000, 1.954433520833333 ] - # 5 (O) - [ -1.718112659166670, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.718112659166670, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.718112659166670 ] - # 6 (O) - [ -2.549458679166662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.485460149166666, 0.475751120000000 ] - [ 0.000000000000000, 0.475751120000000, -1.485460149166666 ] - # 7 (O) - [ -1.485460149166666, 0.475751120000000, 0.000000000000000 ] - [ 0.475751120000000, -1.485460149166666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.549458679166662 ] - # 8 (O) - [ -1.485460149166666, -0.475751120000000, 0.000000000000000 ] - [ -0.475751120000000, -1.485460149166666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.549458679166662 ] - # 9 (O) - [ -2.549458679166662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.485460149166666, -0.475751120000000 ] - [ 0.000000000000000, -0.475751120000000, -1.485460149166666 ] - # 10 (O) - [ -1.485460149166666, 0.000000000000000, 0.475751120000000 ] - [ 0.000000000000000, -2.549458679166662, 0.000000000000000 ] - [ 0.475751120000000, 0.000000000000000, -1.485460149166666 ] - # 11 (O) - [ -1.485460149166666, 0.000000000000000, -0.475751120000000 ] - [ 0.000000000000000, -2.549458679166662, 0.000000000000000 ] - [ -0.475751120000000, 0.000000000000000, -1.485460149166666 ] - # 12 (Te) - [ 4.941136530833327, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.941136530833327, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.941136530833327 ] dielectric_constant: - [ 3.382836560000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.382836560000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.382836560000001 ] 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: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 11, 12, 13, 14 ] - atom: 2 pair_distance: 2.64283626 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: [ 15, 16, 17, 18, 19, 20 ] - atom: 3 pair_distance: 2.73415383 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: [ 21, 22, 23, 24, 25, 26 ] - atom: 4 pair_distance: 4.65683386 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: [ 27, 28, 29, 30, 31, 32 ] - atom: 5 pair_distance: 5.37699010 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 6 pair_distance: 4.65683386 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: [ 37, 38, 39, 40, 41, 42 ] - atom: 7 pair_distance: 4.65683386 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: 9 pair_distance: 5.37699010 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: [ 49, 50, 51, 52, 53, 54 ] - 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