# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c9ffb58-7f61-4f9a-aeb8-3b350b91aab4/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 [Ab-initio phonon calculation for NaI(OF)2 / Cmcm (63) / materials id 554948](https://mdr.nims.go.jp/datasets/ea28bace-a584-442b-939b-483b96d056d8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.540400805000000, -3.677374005000000, 0.000000000000000 ] # a - [ 3.540400805000000, 3.677374005000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.166081150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: I # 3 coordinates: [ 0.531381350000000, 0.468618650000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.468618650000000, 0.531381350000000, 0.750000000000000 ] mass: 126.904470 - symbol: O # 5 coordinates: [ 0.686166280000000, 0.313833720000000, 0.444474710000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.686166280000000, 0.313833720000000, 0.055525290000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.313833720000000, 0.686166280000000, 0.555525290000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.313833720000000, 0.686166280000000, 0.944474710000000 ] mass: 15.999400 - symbol: F # 9 coordinates: [ 0.181263340000000, 0.240348060000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.759651940000000, 0.818736660000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.240348060000000, 0.181263340000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.818736660000000, 0.759651940000000, 0.250000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.141226947890721, -0.135966589017099, 0.000000000000000 ] # a* - [ 0.141226947890721, 0.135966589017099, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139546284652386 ] # c*unit_cell: lattice: - [ 7.080801610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.354748010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.166081150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.968618650000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.031381350000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.468618650000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.531381350000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.813833720000000, 0.444474710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.813833720000000, 0.055525290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.186166280000000, 0.555525290000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.186166280000000, 0.944474710000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.313833720000000, 0.444474710000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.313833720000000, 0.055525290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.686166280000000, 0.555525290000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.686166280000000, 0.944474710000000 ] mass: 15.999400 reduced_to: 12 - symbol: F # 17 coordinates: [ 0.210805700000000, 0.029542360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.789194300000000, 0.029542360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.210805700000000, 0.970457640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.789194300000000, 0.970457640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.710805700000000, 0.529542360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 22 coordinates: [ 0.289194300000000, 0.529542360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 23 coordinates: [ 0.710805700000000, 0.470457640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 24 coordinates: [ 0.289194300000000, 0.470457640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 20supercell: lattice: - [ 14.161603220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.354748010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.332162300000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: I # 17 coordinates: [ 0.250000000000000, 0.968618650000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.750000000000000, 0.968618650000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.250000000000000, 0.968618650000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.750000000000000, 0.968618650000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 21 coordinates: [ 0.250000000000000, 0.031381350000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.750000000000000, 0.031381350000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.250000000000000, 0.031381350000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.750000000000000, 0.031381350000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.468618650000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 26 coordinates: [ 0.500000000000000, 0.468618650000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.468618650000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 28 coordinates: [ 0.500000000000000, 0.468618650000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.531381350000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 30 coordinates: [ 0.500000000000000, 0.531381350000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 31 coordinates: [ 0.000000000000000, 0.531381350000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 32 coordinates: [ 0.500000000000000, 0.531381350000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.813833720000000, 0.222237355000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.813833720000000, 0.222237355000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.813833720000000, 0.722237355000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.813833720000000, 0.722237355000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.813833720000000, 0.027762645000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.813833720000000, 0.027762645000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.813833720000000, 0.527762645000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.813833720000000, 0.527762645000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.186166280000000, 0.277762645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.186166280000000, 0.277762645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.186166280000000, 0.777762645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.186166280000000, 0.777762645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.186166280000000, 0.472237355000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.186166280000000, 0.472237355000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.186166280000000, 0.972237355000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.186166280000000, 0.972237355000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.313833720000000, 0.222237355000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.313833720000000, 0.222237355000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.313833720000000, 0.722237355000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.313833720000000, 0.722237355000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.313833720000000, 0.027762645000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.313833720000000, 0.027762645000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.313833720000000, 0.527762645000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.313833720000000, 0.527762645000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.686166280000000, 0.277762645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.686166280000000, 0.277762645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.686166280000000, 0.777762645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.686166280000000, 0.777762645000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.686166280000000, 0.472237355000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.686166280000000, 0.472237355000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.686166280000000, 0.972237355000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.686166280000000, 0.972237355000000 ] mass: 15.999400 reduced_to: 45 - symbol: F # 65 coordinates: [ 0.105402850000000, 0.029542360000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 65 - 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symbol: F # 75 coordinates: [ 0.105402850000000, 0.970457640000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.605402850000000, 0.970457640000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.394597150000000, 0.970457640000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.894597150000000, 0.970457640000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.394597150000000, 0.970457640000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.894597150000000, 0.970457640000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.355402850000000, 0.529542360000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 82 coordinates: [ 0.855402850000000, 0.529542360000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 83 coordinates: [ 0.355402850000000, 0.529542360000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 84 coordinates: [ 0.855402850000000, 0.529542360000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 85 coordinates: [ 0.144597150000000, 0.529542360000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 86 coordinates: [ 0.644597150000000, 0.529542360000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 87 coordinates: [ 0.144597150000000, 0.529542360000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 88 coordinates: [ 0.644597150000000, 0.529542360000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 89 coordinates: [ 0.355402850000000, 0.470457640000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 90 coordinates: [ 0.855402850000000, 0.470457640000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 91 coordinates: [ 0.355402850000000, 0.470457640000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 92 coordinates: [ 0.855402850000000, 0.470457640000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 93 coordinates: [ 0.144597150000000, 0.470457640000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 94 coordinates: [ 0.644597150000000, 0.470457640000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 95 coordinates: [ 0.144597150000000, 0.470457640000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 96 coordinates: [ 0.644597150000000, 0.470457640000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.345695870000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.288875000000000, -0.028079440000000 ] - [ 0.000000000000000, -0.211675120000000, 1.056807530000000 ]- # 2 (Na) - [ 1.345695870000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.288875000000000, 0.028079440000000 ] - [ -0.000000000000000, 0.211675120000000, 1.056807530000000 ]- # 3 (I) - [ 4.156551020000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.107533150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.379965060000000 ]- # 4 (I) - [ 4.156551020000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.107533150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.379965060000000 ]- # 5 (O) - [ -0.661050130000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.123780740000000, 0.012455620000000 ] - [ -0.000000000000000, 0.577748670000000, -2.573923800000000 ]- # 6 (O) - [ -0.661050130000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.123780740000000, -0.012455620000000 ] - [ 0.000000000000000, -0.577748670000000, -2.573923800000000 ]- # 7 (O) - [ -0.661050130000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.123780740000000, 0.012455620000000 ] - [ -0.000000000000000, 0.577748670000000, -2.573923800000000 ]- # 8 (O) - [ -0.661050130000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.123780740000000, -0.012455620000000 ] - [ 0.000000000000000, -0.577748670000000, -2.573923800000000 ]- # 9 (F) - [ -2.090073320000000, 0.057368450000000, 0.000000000000000 ] - [ -0.149409670000000, -0.574423330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.644462490000000 ]- # 10 (F) - [ -2.090073320000000, -0.057368450000000, 0.000000000000000 ] - [ 0.149409670000000, -0.574423330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.644462490000000 ]- # 11 (F) - [ -2.090073320000000, -0.057368450000000, 0.000000000000000 ] - [ 0.149409670000000, -0.574423330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.644462490000000 ]- # 12 (F) - [ -2.090073320000000, 0.057368450000000, 0.000000000000000 ] - [ -0.149409670000000, -0.574423330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.644462490000000 ]dielectric_constant: - [ 2.606538950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.301843700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.497929710000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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