# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c5edb1b4-0a6c-445d-a72e-e274d133d723/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 Na3Ga3(TeO6)2 / Ia-3d (230) / materials id 556143](https://mdr.nims.go.jp/datasets/7586f766-f4c6-429d-a425-a280dc1b3fb1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ia-3d" number: 230 Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -6.202353905000000, 6.202353905000000, 6.202353905000000 ] # a - [ 6.202353905000000, -6.202353905000000, 6.202353905000000 ] # b - [ 6.202353905000000, 6.202353905000000, -6.202353905000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.125000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.875000000000000, 0.625000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.875000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.625000000000000, 0.875000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.375000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 - symbol: Ga # 13 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 17 coordinates: [ 0.875000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 20 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625000000000000 ] mass: 69.723000 - symbol: Ga # 21 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 69.723000 - symbol: Ga # 22 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 - symbol: Ga # 23 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 - symbol: Ga # 24 coordinates: [ 0.250000000000000, 0.125000000000000, 0.875000000000000 ] mass: 69.723000 - symbol: Te # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: O # 33 coordinates: [ 0.598058880000000, 0.175740720000000, 0.482691060000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.193049660000000, 0.577681840000000, 0.175740720000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.175740720000000, 0.193049660000000, 0.577681840000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.401941120000000, 0.824259280000000, 0.517308940000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.693049660000000, 0.517308940000000, 0.615367820000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.675740720000000, 0.077681840000000, 0.693049660000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.422318160000000, 0.098058880000000, 0.615367820000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.598058880000000, 0.922318160000000, 0.115367820000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.115367820000000, 0.017308940000000, 0.193049660000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.384632180000000, 0.306950340000000, 0.482691060000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.901941120000000, 0.017308940000000, 0.324259280000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.982691060000000, 0.675740720000000, 0.098058880000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.922318160000000, 0.306950340000000, 0.324259280000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.098058880000000, 0.982691060000000, 0.675740720000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.401941120000000, 0.077681840000000, 0.884632180000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.482691060000000, 0.384632180000000, 0.306950340000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.577681840000000, 0.901941120000000, 0.384632180000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.324259280000000, 0.901941120000000, 0.017308940000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.577681840000000, 0.175740720000000, 0.193049660000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.922318160000000, 0.115367820000000, 0.598058880000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.384632180000000, 0.577681840000000, 0.901941120000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.017308940000000, 0.324259280000000, 0.901941120000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.693049660000000, 0.675740720000000, 0.077681840000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.193049660000000, 0.115367820000000, 0.017308940000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.422318160000000, 0.824259280000000, 0.806950340000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.077681840000000, 0.693049660000000, 0.675740720000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.077681840000000, 0.884632180000000, 0.401941120000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.517308940000000, 0.615367820000000, 0.693049660000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.806950340000000, 0.884632180000000, 0.982691060000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.175740720000000, 0.482691060000000, 0.598058880000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.884632180000000, 0.982691060000000, 0.806950340000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.517308940000000, 0.401941120000000, 0.824259280000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.306950340000000, 0.482691060000000, 0.384632180000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.901941120000000, 0.384632180000000, 0.577681840000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.982691060000000, 0.806950340000000, 0.884632180000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.098058880000000, 0.615367820000000, 0.422318160000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.115367820000000, 0.598058880000000, 0.922318160000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.806950340000000, 0.422318160000000, 0.824259280000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.306950340000000, 0.324259280000000, 0.922318160000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.824259280000000, 0.517308940000000, 0.401941120000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.615367820000000, 0.693049660000000, 0.517308940000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.615367820000000, 0.422318160000000, 0.098058880000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.324259280000000, 0.922318160000000, 0.306950340000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.675740720000000, 0.098058880000000, 0.982691060000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.482691060000000, 0.598058880000000, 0.175740720000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.824259280000000, 0.806950340000000, 0.422318160000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.884632180000000, 0.401941120000000, 0.077681840000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.017308940000000, 0.193049660000000, 0.115367820000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.080614554999341, 0.080614554999341 ] # a* - [ 0.080614554999341, 0.000000000000000, 0.080614554999341 ] # b* - [ 0.080614554999341, 0.080614554999341, 0.000000000000000 ] # c*unit_cell: lattice: - [ 12.404707810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.404707810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.404707810000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.625000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.875000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.125000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.375000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.125000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.375000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.625000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 23 coordinates: [ 0.875000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Ga # 25 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 30 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 32 - symbol: Ga # 33 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 34 - symbol: Ga # 35 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 36 coordinates: [ 0.375000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 36 - symbol: Ga # 37 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 38 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 39 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 40 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 41 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 42 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 30 - symbol: Ga # 43 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 44 coordinates: [ 0.625000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 32 - symbol: Ga # 45 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 46 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 34 - symbol: Ga # 47 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 48 coordinates: [ 0.875000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 36 - symbol: Te # 49 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 61 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 63 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 56 - symbol: O # 65 coordinates: [ 0.030186450000000, 0.452504610000000, 0.145554270000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.280186450000000, 0.895554270000000, 0.297495390000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.297495390000000, 0.280186450000000, 0.895554270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.469813550000000, 0.047495390000000, 0.354445730000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.219813550000000, 0.395554270000000, 0.297495390000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.047495390000000, 0.645554270000000, 0.030186450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.145554270000000, 0.469813550000000, 0.952504610000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.219813550000000, 0.895554270000000, 0.702504610000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.047495390000000, 0.145554270000000, 0.969813550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.202504610000000, 0.280186450000000, 0.104445730000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.719813550000000, 0.604445730000000, 0.297495390000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.895554270000000, 0.202504610000000, 0.780186450000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.854445730000000, 0.469813550000000, 0.452504610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.780186450000000, 0.895554270000000, 0.202504610000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.280186450000000, 0.604445730000000, 0.797495390000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.104445730000000, 0.202504610000000, 0.280186450000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.354445730000000, 0.030186450000000, 0.547495390000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.297495390000000, 0.719813550000000, 0.604445730000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.895554270000000, 0.297495390000000, 0.280186450000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.895554270000000, 0.702504610000000, 0.219813550000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.547495390000000, 0.354445730000000, 0.030186450000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.604445730000000, 0.297495390000000, 0.719813550000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.030186450000000, 0.047495390000000, 0.645554270000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.969813550000000, 0.047495390000000, 0.145554270000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.604445730000000, 0.202504610000000, 0.219813550000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.645554270000000, 0.030186450000000, 0.047495390000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.604445730000000, 0.797495390000000, 0.280186450000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.395554270000000, 0.297495390000000, 0.219813550000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 93 coordinates: [ 0.530186450000000, 0.452504610000000, 0.354445730000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.452504610000000, 0.145554270000000, 0.030186450000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.452504610000000, 0.354445730000000, 0.530186450000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.354445730000000, 0.469813550000000, 0.047495390000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 97 coordinates: [ 0.280186450000000, 0.104445730000000, 0.202504610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.030186450000000, 0.547495390000000, 0.354445730000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 99 coordinates: [ 0.354445730000000, 0.530186450000000, 0.452504610000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.469813550000000, 0.952504610000000, 0.145554270000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.702504610000000, 0.219813550000000, 0.895554270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.219813550000000, 0.604445730000000, 0.202504610000000 ] mass: 15.999400 reduced_to: 102 - symbol: O # 103 coordinates: [ 0.469813550000000, 0.452504610000000, 0.854445730000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.047495390000000, 0.354445730000000, 0.469813550000000 ] mass: 15.999400 reduced_to: 104 - symbol: O # 105 coordinates: [ 0.297495390000000, 0.219813550000000, 0.395554270000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.952504610000000, 0.145554270000000, 0.469813550000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 107 coordinates: [ 0.452504610000000, 0.854445730000000, 0.469813550000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.202504610000000, 0.780186450000000, 0.895554270000000 ] mass: 15.999400 reduced_to: 108 - symbol: O # 109 coordinates: [ 0.145554270000000, 0.030186450000000, 0.452504610000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.202504610000000, 0.219813550000000, 0.604445730000000 ] mass: 15.999400 reduced_to: 110 - symbol: O # 111 coordinates: [ 0.797495390000000, 0.280186450000000, 0.604445730000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.145554270000000, 0.969813550000000, 0.047495390000000 ] mass: 15.999400 reduced_to: 112 - symbol: O # 113 coordinates: [ 0.530186450000000, 0.952504610000000, 0.645554270000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.780186450000000, 0.395554270000000, 0.797495390000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 115 coordinates: [ 0.797495390000000, 0.780186450000000, 0.395554270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 116 coordinates: [ 0.969813550000000, 0.547495390000000, 0.854445730000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 117 coordinates: [ 0.719813550000000, 0.895554270000000, 0.797495390000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 118 coordinates: [ 0.547495390000000, 0.145554270000000, 0.530186450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 119 coordinates: [ 0.645554270000000, 0.969813550000000, 0.452504610000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 120 coordinates: [ 0.719813550000000, 0.395554270000000, 0.202504610000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 121 coordinates: [ 0.547495390000000, 0.645554270000000, 0.469813550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 122 coordinates: [ 0.702504610000000, 0.780186450000000, 0.604445730000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 123 coordinates: [ 0.219813550000000, 0.104445730000000, 0.797495390000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 124 coordinates: [ 0.395554270000000, 0.702504610000000, 0.280186450000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 125 coordinates: [ 0.354445730000000, 0.969813550000000, 0.952504610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 126 coordinates: [ 0.280186450000000, 0.395554270000000, 0.702504610000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 127 coordinates: [ 0.780186450000000, 0.104445730000000, 0.297495390000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 128 coordinates: [ 0.604445730000000, 0.702504610000000, 0.780186450000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 129 coordinates: [ 0.854445730000000, 0.530186450000000, 0.047495390000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 130 coordinates: [ 0.797495390000000, 0.219813550000000, 0.104445730000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 131 coordinates: [ 0.395554270000000, 0.797495390000000, 0.780186450000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 132 coordinates: [ 0.395554270000000, 0.202504610000000, 0.719813550000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 133 coordinates: [ 0.047495390000000, 0.854445730000000, 0.530186450000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 134 coordinates: [ 0.104445730000000, 0.797495390000000, 0.219813550000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 135 coordinates: [ 0.530186450000000, 0.547495390000000, 0.145554270000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 136 coordinates: [ 0.469813550000000, 0.547495390000000, 0.645554270000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 137 coordinates: [ 0.104445730000000, 0.702504610000000, 0.719813550000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 138 coordinates: [ 0.145554270000000, 0.530186450000000, 0.547495390000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 139 coordinates: [ 0.104445730000000, 0.297495390000000, 0.780186450000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 140 coordinates: [ 0.895554270000000, 0.797495390000000, 0.719813550000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 141 coordinates: [ 0.030186450000000, 0.952504610000000, 0.854445730000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 142 coordinates: [ 0.952504610000000, 0.645554270000000, 0.530186450000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 143 coordinates: [ 0.952504610000000, 0.854445730000000, 0.030186450000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 144 coordinates: [ 0.854445730000000, 0.969813550000000, 0.547495390000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 145 coordinates: [ 0.780186450000000, 0.604445730000000, 0.702504610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 146 coordinates: [ 0.530186450000000, 0.047495390000000, 0.854445730000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 147 coordinates: [ 0.854445730000000, 0.030186450000000, 0.952504610000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 148 coordinates: [ 0.969813550000000, 0.452504610000000, 0.645554270000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 149 coordinates: [ 0.202504610000000, 0.719813550000000, 0.395554270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 150 coordinates: [ 0.719813550000000, 0.104445730000000, 0.702504610000000 ] mass: 15.999400 reduced_to: 102 - symbol: O # 151 coordinates: [ 0.969813550000000, 0.952504610000000, 0.354445730000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 152 coordinates: [ 0.547495390000000, 0.854445730000000, 0.969813550000000 ] mass: 15.999400 reduced_to: 104 - symbol: O # 153 coordinates: [ 0.797495390000000, 0.719813550000000, 0.895554270000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 154 coordinates: [ 0.452504610000000, 0.645554270000000, 0.969813550000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 155 coordinates: [ 0.952504610000000, 0.354445730000000, 0.969813550000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 156 coordinates: [ 0.702504610000000, 0.280186450000000, 0.395554270000000 ] mass: 15.999400 reduced_to: 108 - symbol: O # 157 coordinates: [ 0.645554270000000, 0.530186450000000, 0.952504610000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 158 coordinates: [ 0.702504610000000, 0.719813550000000, 0.104445730000000 ] mass: 15.999400 reduced_to: 110 - symbol: O # 159 coordinates: [ 0.297495390000000, 0.780186450000000, 0.104445730000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 160 coordinates: [ 0.645554270000000, 0.469813550000000, 0.547495390000000 ] mass: 15.999400 reduced_to: 112supercell: lattice: - [ 12.404707810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.404707810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.404707810000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.625000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.875000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.125000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.375000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.125000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.375000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.625000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 23 coordinates: [ 0.875000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Ga # 25 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 30 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 32 - symbol: Ga # 33 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 34 - symbol: Ga # 35 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 36 coordinates: [ 0.375000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 36 - symbol: Ga # 37 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 38 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 39 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 40 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 41 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 42 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 30 - symbol: Ga # 43 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 44 coordinates: [ 0.625000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 32 - symbol: Ga # 45 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 46 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 34 - symbol: Ga # 47 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 48 coordinates: [ 0.875000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 36 - symbol: Te # 49 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 61 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 63 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 56 - symbol: O # 65 coordinates: [ 0.030186450000000, 0.452504610000000, 0.145554270000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.280186450000000, 0.895554270000000, 0.297495390000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.297495390000000, 0.280186450000000, 0.895554270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.469813550000000, 0.047495390000000, 0.354445730000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.219813550000000, 0.395554270000000, 0.297495390000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.047495390000000, 0.645554270000000, 0.030186450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.145554270000000, 0.469813550000000, 0.952504610000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.219813550000000, 0.895554270000000, 0.702504610000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.047495390000000, 0.145554270000000, 0.969813550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.202504610000000, 0.280186450000000, 0.104445730000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.719813550000000, 0.604445730000000, 0.297495390000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.895554270000000, 0.202504610000000, 0.780186450000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.854445730000000, 0.469813550000000, 0.452504610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.780186450000000, 0.895554270000000, 0.202504610000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.280186450000000, 0.604445730000000, 0.797495390000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.104445730000000, 0.202504610000000, 0.280186450000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.354445730000000, 0.030186450000000, 0.547495390000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.297495390000000, 0.719813550000000, 0.604445730000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.895554270000000, 0.297495390000000, 0.280186450000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.895554270000000, 0.702504610000000, 0.219813550000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.547495390000000, 0.354445730000000, 0.030186450000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.604445730000000, 0.297495390000000, 0.719813550000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.030186450000000, 0.047495390000000, 0.645554270000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.969813550000000, 0.047495390000000, 0.145554270000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.604445730000000, 0.202504610000000, 0.219813550000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.645554270000000, 0.030186450000000, 0.047495390000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.604445730000000, 0.797495390000000, 0.280186450000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.395554270000000, 0.297495390000000, 0.219813550000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 93 coordinates: [ 0.530186450000000, 0.452504610000000, 0.354445730000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.452504610000000, 0.145554270000000, 0.030186450000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.452504610000000, 0.354445730000000, 0.530186450000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.354445730000000, 0.469813550000000, 0.047495390000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 97 coordinates: [ 0.280186450000000, 0.104445730000000, 0.202504610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.030186450000000, 0.547495390000000, 0.354445730000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 99 coordinates: [ 0.354445730000000, 0.530186450000000, 0.452504610000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.469813550000000, 0.952504610000000, 0.145554270000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.702504610000000, 0.219813550000000, 0.895554270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.219813550000000, 0.604445730000000, 0.202504610000000 ] mass: 15.999400 reduced_to: 102 - symbol: O # 103 coordinates: [ 0.469813550000000, 0.452504610000000, 0.854445730000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.047495390000000, 0.354445730000000, 0.469813550000000 ] mass: 15.999400 reduced_to: 104 - symbol: O # 105 coordinates: [ 0.297495390000000, 0.219813550000000, 0.395554270000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.952504610000000, 0.145554270000000, 0.469813550000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 107 coordinates: [ 0.452504610000000, 0.854445730000000, 0.469813550000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.202504610000000, 0.780186450000000, 0.895554270000000 ] mass: 15.999400 reduced_to: 108 - symbol: O # 109 coordinates: [ 0.145554270000000, 0.030186450000000, 0.452504610000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.202504610000000, 0.219813550000000, 0.604445730000000 ] mass: 15.999400 reduced_to: 110 - symbol: O # 111 coordinates: [ 0.797495390000000, 0.280186450000000, 0.604445730000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.145554270000000, 0.969813550000000, 0.047495390000000 ] mass: 15.999400 reduced_to: 112 - symbol: O # 113 coordinates: [ 0.530186450000000, 0.952504610000000, 0.645554270000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.780186450000000, 0.395554270000000, 0.797495390000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 115 coordinates: [ 0.797495390000000, 0.780186450000000, 0.395554270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 116 coordinates: [ 0.969813550000000, 0.547495390000000, 0.854445730000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 117 coordinates: [ 0.719813550000000, 0.895554270000000, 0.797495390000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 118 coordinates: [ 0.547495390000000, 0.145554270000000, 0.530186450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 119 coordinates: [ 0.645554270000000, 0.969813550000000, 0.452504610000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 120 coordinates: [ 0.719813550000000, 0.395554270000000, 0.202504610000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 121 coordinates: [ 0.547495390000000, 0.645554270000000, 0.469813550000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 122 coordinates: [ 0.702504610000000, 0.780186450000000, 0.604445730000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 123 coordinates: [ 0.219813550000000, 0.104445730000000, 0.797495390000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 124 coordinates: [ 0.395554270000000, 0.702504610000000, 0.280186450000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 125 coordinates: [ 0.354445730000000, 0.969813550000000, 0.952504610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 126 coordinates: [ 0.280186450000000, 0.395554270000000, 0.702504610000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 127 coordinates: [ 0.780186450000000, 0.104445730000000, 0.297495390000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 128 coordinates: [ 0.604445730000000, 0.702504610000000, 0.780186450000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 129 coordinates: [ 0.854445730000000, 0.530186450000000, 0.047495390000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 130 coordinates: [ 0.797495390000000, 0.219813550000000, 0.104445730000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 131 coordinates: [ 0.395554270000000, 0.797495390000000, 0.780186450000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 132 coordinates: [ 0.395554270000000, 0.202504610000000, 0.719813550000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 133 coordinates: [ 0.047495390000000, 0.854445730000000, 0.530186450000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 134 coordinates: [ 0.104445730000000, 0.797495390000000, 0.219813550000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 135 coordinates: [ 0.530186450000000, 0.547495390000000, 0.145554270000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 136 coordinates: [ 0.469813550000000, 0.547495390000000, 0.645554270000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 137 coordinates: [ 0.104445730000000, 0.702504610000000, 0.719813550000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 138 coordinates: [ 0.145554270000000, 0.530186450000000, 0.547495390000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 139 coordinates: [ 0.104445730000000, 0.297495390000000, 0.780186450000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 140 coordinates: [ 0.895554270000000, 0.797495390000000, 0.719813550000000 ] mass: 15.999400 reduced_to: 92 - symbol: O # 141 coordinates: [ 0.030186450000000, 0.952504610000000, 0.854445730000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 142 coordinates: [ 0.952504610000000, 0.645554270000000, 0.530186450000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 143 coordinates: [ 0.952504610000000, 0.854445730000000, 0.030186450000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 144 coordinates: [ 0.854445730000000, 0.969813550000000, 0.547495390000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 145 coordinates: [ 0.780186450000000, 0.604445730000000, 0.702504610000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 146 coordinates: [ 0.530186450000000, 0.047495390000000, 0.854445730000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 147 coordinates: [ 0.854445730000000, 0.030186450000000, 0.952504610000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 148 coordinates: [ 0.969813550000000, 0.452504610000000, 0.645554270000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 149 coordinates: [ 0.202504610000000, 0.719813550000000, 0.395554270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 150 coordinates: [ 0.719813550000000, 0.104445730000000, 0.702504610000000 ] mass: 15.999400 reduced_to: 102 - symbol: O # 151 coordinates: [ 0.969813550000000, 0.952504610000000, 0.354445730000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 152 coordinates: [ 0.547495390000000, 0.854445730000000, 0.969813550000000 ] mass: 15.999400 reduced_to: 104 - symbol: O # 153 coordinates: [ 0.797495390000000, 0.719813550000000, 0.895554270000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 154 coordinates: [ 0.452504610000000, 0.645554270000000, 0.969813550000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 155 coordinates: [ 0.952504610000000, 0.354445730000000, 0.969813550000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 156 coordinates: [ 0.702504610000000, 0.280186450000000, 0.395554270000000 ] mass: 15.999400 reduced_to: 108 - symbol: O # 157 coordinates: [ 0.645554270000000, 0.530186450000000, 0.952504610000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 158 coordinates: [ 0.702504610000000, 0.719813550000000, 0.104445730000000 ] mass: 15.999400 reduced_to: 110 - symbol: O # 159 coordinates: [ 0.297495390000000, 0.780186450000000, 0.104445730000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 160 coordinates: [ 0.645554270000000, 0.469813550000000, 0.547495390000000 ] mass: 15.999400 reduced_to: 112displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0259038200000000, 0.0001802900000000, 0.0032414900000000 ] - [ 0.0004189500000000, -0.0000960400000000, 0.0003476200000000 ] - [ -0.0001313400000000, -0.0000000900000000, -0.0000203400000000 ] - [ 0.0012564400000000, 0.0011924300000000, -0.0011971500000000 ] - [ 0.0001177600000000, -0.0000016400000000, -0.0000532600000000 ] - [ -0.0002888000000000, 0.0003876400000000, -0.0011852000000000 ] - [ 0.0000389700000000, -0.0000638200000000, 0.0001877700000000 ] - [ -0.0002198600000000, 0.0000000700000000, -0.0000004700000000 ] - [ 0.0000374600000000, 0.0000632500000000, 0.0001897900000000 ] - [ 0.0012462500000000, -0.0011806400000000, -0.0011846800000000 ] - [ -0.0001463100000000, 0.0000956400000000, 0.0000643300000000 ] - [ -0.0001386500000000, -0.0000000300000000, 0.0000636700000000 ] - [ 0.0000773900000000, 0.0000000500000000, 0.0000147200000000 ] - [ -0.0001449900000000, -0.0000948800000000, 0.0000634000000000 ] - [ 0.0006038500000000, -0.0000012800000000, -0.0000205600000000 ] - [ 0.0000069500000000, 0.0000531000000000, -0.0000362000000000 ] - [ -0.0002940500000000, -0.0003882800000000, -0.0011868500000000 ] - [ 0.0001171400000000, 0.0000015500000000, -0.0000514700000000 ] - [ 0.0000389600000000, -0.0003465700000000, 0.0001238800000000 ] - [ 0.0001575600000000, -0.0000000400000000, 0.0000001000000000 ] - [ 0.0000378600000000, 0.0003460200000000, 0.0001252400000000 ] - [ 0.0000051900000000, -0.0000528500000000, -0.0000361100000000 ] - [ 0.0004183800000000, 0.0000947800000000, 0.0003455900000000 ] - [ 0.0004171700000000, 0.0000011000000000, -0.0000645100000000 ] - [ -0.0009816700000000, 0.0006339300000000, 0.0026262700000000 ] - [ 0.0025307000000000, 0.0041058800000000, 0.0034587000000000 ] - [ -0.0031395200000000, -0.0000241500000000, 0.0008303800000000 ] - [ 0.0000101900000000, 0.0008815000000000, -0.0006712300000000 ] - [ 0.0003043900000000, 0.0000012400000000, 0.0001219600000000 ] - [ 0.0000482600000000, -0.0001511900000000, 0.0000573700000000 ] - [ 0.0002116800000000, -0.0002061100000000, -0.0001840700000000 ] - [ -0.0002106200000000, -0.0002307300000000, -0.0002211100000000 ] - [ -0.0010020600000000, -0.0006251200000000, 0.0026342100000000 ] - [ -0.0005901000000000, 0.0000005900000000, 0.0002535500000000 ] - [ 0.0029162800000000, 0.0000007700000000, -0.0007020200000000 ] - [ -0.0002162600000000, 0.0002266400000000, -0.0002216500000000 ] - [ 0.0002746500000000, 0.0001110200000000, 0.0002162600000000 ] - [ 0.0000529500000000, 0.0001505500000000, 0.0000551000000000 ] - [ 0.0004133300000000, 0.0000012800000000, 0.0000548500000000 ] - [ 0.0002063600000000, 0.0002062100000000, -0.0001825200000000 ] - [ -0.0068139000000000, 0.0000237400000000, 0.0012503300000000 ] - [ 0.0025134800000000, -0.0040792400000000, 0.0034368700000000 ] - [ 0.0000052500000000, -0.0008815300000000, -0.0006702900000000 ] - [ 0.0013242100000000, -0.0003592700000000, -0.0011833000000000 ] - [ 0.0002771700000000, -0.0001072300000000, 0.0002160600000000 ] - [ 0.0006301200000000, -0.0000018900000000, 0.0001524400000000 ] - [ -0.0002131500000000, -0.0000004800000000, 0.0000394600000000 ] - [ 0.0013210100000000, 0.0003556900000000, -0.0011763400000000 ] - [ 0.0019431800000000, -0.0000340100000000, 0.0000962800000000 ] - [ 0.0000361000000000, 0.0001224100000000, 0.0001500900000000 ] - [ 0.0019373100000000, 0.0000366700000000, 0.0000913400000000 ] - [ 0.0105933700000000, 0.0091224700000000, -0.0011520300000000 ] - [ -0.0043350000000000, -0.0014671900000000, -0.0006443300000000 ] - [ -0.0001656800000000, -0.0011539800000000, -0.0001951500000000 ] - [ -0.0043476200000000, 0.0014398100000000, -0.0006949000000000 ] - [ 0.0106774200000000, -0.0092338400000000, -0.0011640200000000 ] - [ -0.0011122400000000, 0.0001966400000000, -0.0001612300000000 ] - [ -0.0001755900000000, 0.0011652300000000, -0.0001944700000000 ] - [ -0.0011137700000000, -0.0001945100000000, -0.0001559700000000 ] - [ 0.0000093900000000, 0.0001147600000000, 0.0000542300000000 ] - [ 0.0008296900000000, 0.0002122000000000, -0.0001535700000000 ] - [ 0.0000326700000000, -0.0001191000000000, 0.0001459700000000 ] - [ 0.0008311000000000, -0.0002130300000000, -0.0001528100000000 ] - [ 0.0000171800000000, -0.0001175700000000, 0.0000568900000000 ] - [ 0.0000903700000000, 0.0002191000000000, 0.0002590900000000 ] - [ 0.0005589000000000, 0.0003565600000000, -0.0000895800000000 ] - [ 0.0030483900000000, 0.0016543700000000, -0.0004796600000000 ] - [ -0.0000558200000000, 0.0000286800000000, -0.0005952400000000 ] - [ 0.0003879800000000, 0.0001432400000000, 0.0003951500000000 ] - [ 0.0000396200000000, -0.0002670000000000, -0.0000548700000000 ] - [ 0.0006537700000000, 0.0000461500000000, -0.0001414700000000 ] - [ 0.0006155700000000, -0.0004529400000000, -0.0001010000000000 ] - [ -0.0008448800000000, -0.0006073100000000, -0.0006060400000000 ] - [ 0.0030332100000000, -0.0017147700000000, -0.0003504600000000 ] - [ -0.0001621300000000, -0.0000270700000000, -0.0000109600000000 ] - [ -0.0017275400000000, 0.0003737600000000, -0.0010789400000000 ] - [ -0.0001545500000000, -0.0000163700000000, -0.0000326000000000 ] - [ -0.0005742100000000, -0.0003487900000000, 0.0000865200000000 ] - [ 0.0002500600000000, -0.0001021900000000, -0.0000194200000000 ] - [ 0.0005724800000000, 0.0000891000000000, 0.0004930600000000 ] - [ 0.0004247400000000, -0.0000861900000000, -0.0000678500000000 ] - [ 0.0001764100000000, -0.0000001100000000, 0.0000726800000000 ] - [ -0.0003785200000000, 0.0000757400000000, 0.0000409200000000 ] - [ -0.0003592100000000, -0.0000863100000000, 0.0002324400000000 ] - [ -0.0002473700000000, -0.0016507900000000, 0.0002173700000000 ] - [ -0.0002981400000000, -0.0000756200000000, 0.0000877200000000 ] - [ -0.0001197800000000, -0.0000205700000000, -0.0006892500000000 ] - [ -0.0015634300000000, -0.0007252500000000, 0.0017863500000000 ] - [ -0.0016429100000000, -0.0003921200000000, -0.0010248000000000 ] - [ -0.0029005700000000, 0.0002690900000000, -0.0000202900000000 ] - [ -0.0003216000000000, 0.0001285400000000, -0.0000585300000000 ] - [ 0.0013281000000000, -0.0006989700000000, -0.0009553400000000 ] - [ -0.0000718800000000, -0.0000899700000000, -0.0000721400000000 ] - [ -0.0005821700000000, 0.0005442800000000, -0.0006252800000000 ] - [ -0.0000181800000000, -0.0001003700000000, 0.0000185200000000 ] - [ 0.0007633600000000, 0.0000278200000000, -0.0001204600000000 ] - [ 0.0026237000000000, -0.0008601100000000, -0.0004803700000000 ] - [ -0.0000164600000000, 0.0000210900000000, 0.0001225000000000 ] - [ 0.0002214000000000, -0.0000892200000000, 0.0000085900000000 ] - [ -0.0003031800000000, 0.0013030300000000, -0.0017732700000000 ] - [ -0.0008141800000000, -0.0000998500000000, 0.0003159600000000 ] - [ 0.0002862700000000, 0.0001741900000000, -0.0000191500000000 ] - [ 0.0001361000000000, -0.0002202100000000, 0.0003189000000000 ] - [ -0.0000155200000000, 0.0001789200000000, 0.0000595900000000 ] - [ 0.0003467800000000, -0.0000387800000000, -0.0004756200000000 ] - [ -0.0000774300000000, 0.0000395800000000, -0.0000237800000000 ] - [ 0.0000222400000000, 0.0002142400000000, 0.0000604300000000 ] - [ 0.0009091500000000, -0.0001594900000000, -0.0003510200000000 ] - [ 0.0003575200000000, 0.0000515200000000, -0.0000680400000000 ] - [ 0.0003502400000000, 0.0000740200000000, -0.0004157100000000 ] - [ -0.0002918400000000, 0.0001060200000000, -0.0002665300000000 ] - [ 0.0047666200000000, 0.0010338200000000, -0.0006183900000000 ] - [ -0.0000176800000000, 0.0000610600000000, 0.0004794600000000 ] - [ -0.0003501000000000, 0.0000369100000000, -0.0000208700000000 ] - [ -0.0001682100000000, -0.0000383200000000, -0.0000073900000000 ] - [ -0.0000737000000000, 0.0002117100000000, -0.0002112100000000 ] - [ -0.0005329400000000, 0.0002715300000000, 0.0000918200000000 ] - [ -0.0000690600000000, -0.0001201900000000, -0.0000694900000000 ] - [ -0.0003930500000000, 0.0001388700000000, 0.0000061300000000 ] - [ -0.0002965200000000, -0.0001255900000000, -0.0000298400000000 ] - [ -0.0000071400000000, -0.0000187300000000, 0.0000100700000000 ] - [ -0.0001689100000000, 0.0000035400000000, 0.0000707900000000 ] - [ 0.0026686600000000, 0.0009443200000000, -0.0004864400000000 ] - [ 0.0000934100000000, 0.0000771300000000, -0.0000591800000000 ] - [ 0.0049324400000000, -0.0011472500000000, -0.0006607200000000 ] - [ 0.0003529600000000, -0.0002068500000000, 0.0003815100000000 ] - [ -0.0006879100000000, 0.0004166000000000, 0.0001216600000000 ] - [ -0.0002854600000000, 0.0000891900000000, 0.0001939700000000 ] - [ -0.0005038000000000, 0.0003147900000000, 0.0000818000000000 ] - [ -0.0008092400000000, 0.0001398100000000, 0.0003898000000000 ] - [ 0.0004923300000000, 0.0003582200000000, 0.0004145100000000 ] - [ 0.0005065100000000, -0.0000971800000000, 0.0005287600000000 ] - [ 0.0000331300000000, -0.0001164200000000, -0.0000029800000000 ] - [ 0.0005582200000000, -0.0003554700000000, 0.0004565400000000 ] - [ -0.0001140600000000, -0.0001963000000000, -0.0002901100000000 ] - [ 0.0000235200000000, -0.0000205000000000, 0.0000531000000000 ] - [ 0.0001896900000000, -0.0000890900000000, 0.0000015900000000 ] - [ 0.0001358400000000, 0.0000430700000000, 0.0000083700000000 ] - [ 0.0014031300000000, 0.0007081100000000, -0.0010056600000000 ] - [ -0.0004208100000000, -0.0001152100000000, 0.0000077400000000 ] - [ -0.0003683100000000, -0.0013039300000000, -0.0016776500000000 ] - [ -0.0000212000000000, -0.0000786400000000, -0.0000507200000000 ] - [ -0.0006832500000000, -0.0010706000000000, 0.0003207800000000 ] - [ -0.0003224800000000, -0.0000967000000000, 0.0000068500000000 ] - [ -0.0002117300000000, 0.0001147000000000, -0.0000174400000000 ] - [ -0.0016111200000000, 0.0007363300000000, 0.0018697800000000 ] - [ -0.0028229300000000, -0.0003103200000000, -0.0000214800000000 ] - [ -0.0000236900000000, 0.0000806800000000, -0.0001589100000000 ] - [ 0.0001697500000000, 0.0000510200000000, -0.0000107100000000 ] - [ -0.0006452300000000, -0.0003393900000000, 0.0001169900000000 ] - [ 0.0000235900000000, -0.0000635800000000, 0.0005531200000000 ] - [ -0.0006684500000000, 0.0011418700000000, 0.0003616400000000 ] - [ -0.0002960800000000, 0.0000118900000000, -0.0001224200000000 ] - [ 0.0000422700000000, 0.0002077800000000, -0.0000198100000000 ] - [ -0.0002713300000000, 0.0017240900000000, 0.0002790400000000 ] - [ -0.0002884400000000, -0.0001404300000000, -0.0003302000000000 ] - [ -0.0005756700000000, -0.0003533100000000, 0.0000789800000000 ] - [ -0.0002890900000000, 0.0000280600000000, -0.0000468200000000 ] - [ 0.0009089000000000, 0.0001261500000000, -0.0002891000000000 ] - [ -0.0002169200000000, 0.0000451800000000, -0.0000338100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0538489400000000, 0.0000000000000000 ] - [ -0.0001353800000000, -0.0001454100000000, -0.0001245800000000 ] - [ 0.0000000000000000, -0.0000128700000000, 0.0000000000000000 ] - [ 0.0011906100000000, -0.0002930400000000, -0.0002910400000000 ] - [ -0.0000931800000000, 0.0001175600000000, 0.0000362400000000 ] - [ 0.0002902300000000, -0.0002890500000000, -0.0011906800000000 ] - [ -0.0001247300000000, -0.0001458800000000, -0.0001358200000000 ] - [ 0.0000000000000000, 0.0007503200000000, 0.0000000000000000 ] - [ 0.0001247300000000, -0.0001458800000000, 0.0001358200000000 ] - [ -0.0011906100000000, -0.0002930400000000, 0.0002910400000000 ] - [ 0.0001356100000000, 0.0004191900000000, 0.0001884000000000 ] - [ 0.0000000000000000, -0.0000176700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000904700000000, 0.0000000000000000 ] - [ -0.0001356100000000, 0.0004191900000000, -0.0001884000000000 ] - [ 0.0000000000000000, -0.0000117500000000, 0.0000000000000000 ] - [ 0.0000362100000000, 0.0001175400000000, -0.0000928200000000 ] - [ -0.0002902300000000, -0.0002890500000000, 0.0011906800000000 ] - [ 0.0000931800000000, 0.0001175600000000, -0.0000362400000000 ] - [ -0.0001874600000000, 0.0004192000000000, -0.0001356900000000 ] - [ 0.0000000000000000, -0.0000864000000000, 0.0000000000000000 ] - [ 0.0001874600000000, 0.0004192000000000, 0.0001356900000000 ] - [ -0.0000362100000000, 0.0001175400000000, 0.0000928200000000 ] - [ 0.0001353800000000, -0.0001454100000000, 0.0001245800000000 ] - [ 0.0000000000000000, -0.0000184500000000, 0.0000000000000000 ] - [ 0.0000064600000000, -0.0009573600000000, 0.0020336500000000 ] - [ 0.0020382400000000, -0.0009725100000000, 0.0000046100000000 ] - [ 0.0000000000000000, 0.0134413900000000, 0.0000000000000000 ] - [ 0.0001837900000000, 0.0014848300000000, -0.0003442000000000 ] - [ 0.0000000000000000, -0.0000224300000000, 0.0000000000000000 ] - [ -0.0001787400000000, 0.0002270700000000, -0.0002701500000000 ] - [ -0.0006864100000000, -0.0000433400000000, 0.0004489900000000 ] - [ -0.0003438800000000, 0.0014828300000000, 0.0001833300000000 ] - [ -0.0000064600000000, -0.0009573600000000, -0.0020336500000000 ] - [ 0.0000000000000000, -0.0005494300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005504000000000, 0.0000000000000000 ] - [ 0.0003438800000000, 0.0014828300000000, -0.0001833300000000 ] - [ 0.0002707200000000, 0.0002272100000000, 0.0001770500000000 ] - [ 0.0001787400000000, 0.0002270700000000, 0.0002701500000000 ] - [ 0.0000000000000000, -0.0000214200000000, 0.0000000000000000 ] - [ 0.0006864100000000, -0.0000433400000000, -0.0004489900000000 ] - [ 0.0000000000000000, 0.0132432500000000, 0.0000000000000000 ] - [ -0.0020382400000000, -0.0009725100000000, -0.0000046100000000 ] - [ -0.0001837900000000, 0.0014848300000000, 0.0003442000000000 ] - [ -0.0004497600000000, -0.0000429000000000, 0.0006873300000000 ] - [ -0.0002707200000000, 0.0002272100000000, -0.0001770500000000 ] - [ 0.0000000000000000, 0.0005844100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005840400000000, 0.0000000000000000 ] - [ 0.0004497600000000, -0.0000429000000000, -0.0006873300000000 ] - [ 0.0001119300000000, -0.0005070000000000, -0.0000318400000000 ] - [ -0.0000292000000000, -0.0005063900000000, 0.0001108800000000 ] - [ -0.0001119300000000, -0.0005070000000000, 0.0000318400000000 ] - [ 0.0095497000000000, -0.0031609600000000, 0.0016407900000000 ] - [ -0.0016355300000000, -0.0031877800000000, -0.0095628100000000 ] - [ -0.0017850500000000, 0.0016611800000000, 0.0001885700000000 ] - [ 0.0016355300000000, -0.0031877800000000, 0.0095628100000000 ] - [ -0.0095497000000000, -0.0031609600000000, -0.0016407900000000 ] - [ -0.0001884000000000, 0.0016585700000000, 0.0017813500000000 ] - [ 0.0017850500000000, 0.0016611800000000, -0.0001885700000000 ] - [ 0.0001884000000000, 0.0016585700000000, -0.0017813500000000 ] - [ 0.0002261700000000, 0.0004721500000000, -0.0001256400000000 ] - [ 0.0001253400000000, 0.0004736900000000, -0.0002265700000000 ] - [ 0.0000292000000000, -0.0005063900000000, -0.0001108800000000 ] - [ -0.0001253400000000, 0.0004736900000000, 0.0002265700000000 ] - [ -0.0002261700000000, 0.0004721500000000, 0.0001256400000000 ] - [ 0.0004646700000000, -0.0006025300000000, -0.0001209700000000 ] - [ 0.0001147600000000, 0.0001510900000000, 0.0005004900000000 ] - [ 0.0013905100000000, 0.0064805400000000, 0.0000983400000000 ] - [ 0.0000751100000000, 0.0002373600000000, 0.0003987500000000 ] - [ 0.0002437900000000, -0.0012573100000000, -0.0013296600000000 ] - [ 0.0000741800000000, -0.0012338400000000, -0.0003090700000000 ] - [ 0.0015744100000000, -0.0015121600000000, 0.0000778700000000 ] - [ -0.0001147600000000, 0.0001510900000000, -0.0005004900000000 ] - [ -0.0002446600000000, 0.0043627000000000, -0.0009465900000000 ] - [ -0.0013905100000000, 0.0064805400000000, -0.0000983400000000 ] - [ -0.0001407600000000, -0.0003248700000000, 0.0000170200000000 ] - [ 0.0003708500000000, 0.0002482300000000, 0.0000707500000000 ] - [ 0.0000962000000000, -0.0000516100000000, 0.0000074800000000 ] - [ -0.0001114700000000, -0.0001225300000000, 0.0001529300000000 ] - [ 0.0003026800000000, -0.0012042700000000, -0.0000826900000000 ] - [ 0.0007975600000000, 0.0007701900000000, -0.0011588900000000 ] - [ -0.0001072000000000, 0.0002822300000000, 0.0000134500000000 ] - [ -0.0000139900000000, -0.0003021700000000, -0.0002084200000000 ] - [ 0.0002849200000000, 0.0001144700000000, 0.0000125800000000 ] - [ -0.0001763600000000, -0.0002443200000000, 0.0001640700000000 ] - [ -0.0005118100000000, 0.0001798600000000, -0.0001201800000000 ] - [ -0.0002849200000000, 0.0001144700000000, -0.0000125800000000 ] - [ -0.0000751100000000, 0.0002373600000000, -0.0003987500000000 ] - [ -0.0011526000000000, 0.0007591100000000, 0.0007693100000000 ] - [ -0.0003708500000000, 0.0002482300000000, -0.0000707500000000 ] - [ 0.0000623400000000, 0.0005185900000000, 0.0000296100000000 ] - [ 0.0001099700000000, -0.0001680500000000, 0.0001050900000000 ] - [ -0.0013824200000000, 0.0004139300000000, -0.0008494400000000 ] - [ -0.0001061600000000, -0.0001568800000000, -0.0000839200000000 ] - [ 0.0002446600000000, 0.0043627000000000, 0.0009465900000000 ] - [ -0.0001430300000000, -0.0000914600000000, 0.0001049200000000 ] - [ -0.0015744100000000, -0.0015121600000000, -0.0000778700000000 ] - [ -0.0009519800000000, 0.0043901500000000, -0.0002351600000000 ] - [ 0.0001594100000000, -0.0002527700000000, -0.0001479800000000 ] - [ 0.0000082500000000, -0.0002641200000000, -0.0000107500000000 ] - [ 0.0008461700000000, 0.0004168600000000, 0.0013534000000000 ] - [ 0.0000179300000000, 0.0002970700000000, -0.0001456700000000 ] - [ -0.0003026800000000, -0.0012042700000000, 0.0000826900000000 ] - [ -0.0004646700000000, -0.0006025300000000, 0.0001209700000000 ] - [ 0.0001430300000000, -0.0000914600000000, -0.0001049200000000 ] - [ -0.0000320800000000, 0.0005383300000000, -0.0000986200000000 ] - [ 0.0000951200000000, 0.0004078000000000, -0.0002280200000000 ] - [ 0.0000381600000000, 0.0000204600000000, 0.0000448400000000 ] - [ -0.0000779700000000, -0.0015311900000000, -0.0016190900000000 ] - [ 0.0001072000000000, 0.0002822300000000, -0.0000134500000000 ] - [ 0.0000320800000000, 0.0005383300000000, 0.0000986200000000 ] - [ 0.0000054100000000, 0.0000726800000000, 0.0000298200000000 ] - [ -0.0003818300000000, 0.0061596100000000, -0.0012911400000000 ] - [ -0.0000171400000000, 0.0001221500000000, -0.0003144800000000 ] - [ 0.0000424400000000, -0.0000035500000000, 0.0000267800000000 ] - [ -0.0000001900000000, -0.0000602100000000, 0.0000651800000000 ] - [ 0.0003307500000000, -0.0003063300000000, 0.0002352900000000 ] - [ 0.0001114700000000, -0.0001225300000000, -0.0001529300000000 ] - [ -0.0000951200000000, 0.0004078000000000, 0.0002280200000000 ] - [ 0.0000005100000000, 0.0000806300000000, 0.0000138500000000 ] - [ -0.0000424400000000, -0.0000035500000000, -0.0000267800000000 ] - [ -0.0000275300000000, -0.0003520300000000, 0.0001449200000000 ] - [ 0.0000001900000000, -0.0000602100000000, -0.0000651800000000 ] - [ 0.0009519800000000, 0.0043901500000000, 0.0002351600000000 ] - [ 0.0002090900000000, -0.0002970500000000, 0.0003289800000000 ] - [ 0.0003818300000000, 0.0061596100000000, 0.0012911400000000 ] - [ -0.0002437900000000, -0.0012573100000000, 0.0013296600000000 ] - [ -0.0002355800000000, 0.0004382300000000, 0.0000873600000000 ] - [ 0.0001763600000000, -0.0002443200000000, -0.0001640700000000 ] - [ 0.0002427900000000, -0.0003136200000000, 0.0000092900000000 ] - [ -0.0000179300000000, 0.0002970700000000, 0.0001456700000000 ] - [ 0.0000906800000000, -0.0006116800000000, -0.0004699300000000 ] - [ -0.0007975600000000, 0.0007701900000000, 0.0011588900000000 ] - [ -0.0000381600000000, 0.0000204600000000, -0.0000448400000000 ] - [ -0.0000906800000000, -0.0006116800000000, 0.0004699300000000 ] - [ -0.0003307500000000, -0.0003063300000000, -0.0002352900000000 ] - [ -0.0001594100000000, -0.0002527700000000, 0.0001479800000000 ] - [ -0.0002090900000000, -0.0002970500000000, -0.0003289800000000 ] - [ -0.0000082500000000, -0.0002641200000000, 0.0000107500000000 ] - [ 0.0013824200000000, 0.0004139300000000, 0.0008494400000000 ] - [ -0.0001099700000000, -0.0001680500000000, -0.0001050900000000 ] - [ -0.0008461700000000, 0.0004168600000000, -0.0013534000000000 ] - [ 0.0000275300000000, -0.0003520300000000, -0.0001449200000000 ] - [ -0.0013230100000000, -0.0012296700000000, 0.0002365100000000 ] - [ -0.0000005100000000, 0.0000806300000000, -0.0000138500000000 ] - [ 0.0001407600000000, -0.0003248700000000, -0.0000170200000000 ] - [ 0.0011526000000000, 0.0007591100000000, -0.0007693100000000 ] - [ -0.0000623400000000, 0.0005185900000000, -0.0000296100000000 ] - [ 0.0001061600000000, -0.0001568800000000, 0.0000839200000000 ] - [ 0.0000139900000000, -0.0003021700000000, 0.0002084200000000 ] - [ 0.0002355800000000, 0.0004382300000000, -0.0000873600000000 ] - [ 0.0000171400000000, 0.0001221500000000, 0.0003144800000000 ] - [ 0.0013230100000000, -0.0012296700000000, -0.0002365100000000 ] - [ -0.0000165900000000, -0.0002544900000000, -0.0000245300000000 ] - [ -0.0000741800000000, -0.0012338400000000, 0.0003090700000000 ] - [ 0.0005118100000000, 0.0001798600000000, 0.0001201800000000 ] - [ -0.0000054100000000, 0.0000726800000000, -0.0000298200000000 ] - [ -0.0002427900000000, -0.0003136200000000, -0.0000092900000000 ] - [ 0.0000165900000000, -0.0002544900000000, 0.0000245300000000 ] - [ 0.0000779700000000, -0.0015311900000000, 0.0016190900000000 ] - [ -0.0000962000000000, -0.0000516100000000, -0.0000074800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006318100000000, -0.0009670600000000, 0.0040937400000000 ] - [ -0.0000001500000000, -0.0002135800000000, -0.0001523700000000 ] - [ 0.0002299200000000, 0.0014867900000000, -0.0008846800000000 ] - [ 0.0011794200000000, 0.0002091900000000, 0.0006864900000000 ] - [ -0.0000006200000000, 0.0003044600000000, -0.0000552500000000 ] - [ 0.0000003100000000, -0.0005879800000000, -0.0007003200000000 ] - [ -0.0026419800000000, 0.0025316800000000, -0.0020484100000000 ] - [ -0.0002273500000000, 0.0014823100000000, -0.0008788300000000 ] - [ 0.0002161100000000, 0.0000502100000000, -0.0001777800000000 ] - [ -0.0002217100000000, 0.0000075400000000, 0.0001851400000000 ] - [ -0.0000000200000000, 0.0004145500000000, 0.0001230000000000 ] - [ -0.0006260300000000, -0.0009624100000000, 0.0040931500000000 ] - [ 0.0001076800000000, 0.0002273300000000, 0.0001516600000000 ] - [ 0.0000009100000000, 0.0029168800000000, -0.0002546800000000 ] - [ 0.0003582400000000, -0.0000422800000000, -0.0002064400000000 ] - [ 0.0002207900000000, 0.0000082300000000, 0.0001815100000000 ] - [ -0.0000160800000000, -0.0068128400000000, -0.0008325600000000 ] - [ -0.0000004400000000, 0.0006301200000000, 0.0000392900000000 ] - [ -0.0002150000000000, 0.0000521300000000, -0.0001774300000000 ] - [ -0.0003559600000000, -0.0000436000000000, -0.0002065900000000 ] - [ 0.0026166800000000, 0.0025140700000000, -0.0020225000000000 ] - [ -0.0011816000000000, 0.0002105100000000, 0.0006879600000000 ] - [ 0.0000218900000000, -0.0031379800000000, 0.0012507000000000 ] - [ -0.0001091000000000, 0.0002278800000000, 0.0001510200000000 ] - [ -0.0026377600000000, -0.1855202600000000, -0.0000182400000000 ] - [ 0.0005387400000000, -0.0001480200000000, 0.0000088900000000 ] - [ -0.0009515500000000, 0.0036671900000000, 0.0035000900000000 ] - [ 0.0000682100000000, 0.0013067700000000, -0.0014155200000000 ] - [ -0.0001984000000000, 0.0009365800000000, -0.0005385300000000 ] - [ -0.0005383000000000, -0.0001409800000000, 0.0000041200000000 ] - [ -0.0000753800000000, 0.0012966400000000, -0.0014130600000000 ] - [ 0.0000032100000000, 0.0014281800000000, -0.0001501400000000 ] - [ 0.0000007800000000, -0.0015262600000000, -0.0002853700000000 ] - [ 0.0041603200000000, -0.0040702100000000, -0.0070228600000000 ] - [ 0.0009617700000000, -0.0020545300000000, 0.0000717300000000 ] - [ 0.0000063800000000, 0.0055575900000000, 0.0010317700000000 ] - [ -0.0000006200000000, 0.0005838500000000, -0.0000007100000000 ] - [ 0.0069845000000000, 0.0029592200000000, 0.0071095300000000 ] - [ -0.0009569600000000, -0.0020458600000000, 0.0000714500000000 ] - [ 0.0035028900000000, 0.0012983900000000, -0.0030704400000000 ] - [ -0.0041566300000000, -0.0040304100000000, -0.0069966000000000 ] - [ -0.0070337400000000, 0.0029877400000000, 0.0071553000000000 ] - [ -0.0035027500000000, 0.0013047700000000, -0.0030736700000000 ] - [ -0.0000024900000000, -0.0019150900000000, 0.0006392400000000 ] - [ -0.0000047600000000, 0.0022718800000000, -0.0002838600000000 ] - [ 0.0001958700000000, 0.0009368500000000, -0.0005389200000000 ] - [ 0.0009662300000000, 0.0036713500000000, 0.0035037600000000 ] - [ 0.0000008000000000, -0.0006500400000000, -0.0010311200000000 ] - [ -0.0003928900000000, -0.0000445800000000, -0.0006925200000000 ] - [ -0.0002090900000000, -0.0114009800000000, -0.0088766300000000 ] - [ -0.0022414700000000, 0.0003969800000000, 0.0003089300000000 ] - [ 0.0002174400000000, -0.0114741300000000, -0.0089389100000000 ] - [ 0.0166235800000000, 0.0391549500000000, -0.0044222600000000 ] - [ -0.0006353900000000, 0.0041944900000000, 0.0006049500000000 ] - [ 0.0002687400000000, 0.0003043200000000, -0.0007141300000000 ] - [ -0.0001503700000000, -0.0031000600000000, -0.0000273900000000 ] - [ -0.0163568400000000, 0.0390257300000000, -0.0045311700000000 ] - [ 0.0007720400000000, 0.0029739900000000, -0.0003001500000000 ] - [ -0.0002678700000000, 0.0003056100000000, -0.0007162500000000 ] - [ -0.0007744500000000, 0.0029705700000000, -0.0003026700000000 ] - [ 0.0003956000000000, -0.0000414900000000, -0.0006909900000000 ] - [ 0.0001479700000000, -0.0030935100000000, -0.0000271100000000 ] - [ 0.0022106600000000, 0.0003917600000000, 0.0003148000000000 ] - [ 0.0006349400000000, 0.0041836800000000, 0.0005947300000000 ] - [ 0.0000063400000000, -0.0007428400000000, -0.0002046500000000 ] - [ 0.0003155400000000, 0.0012362600000000, 0.0003048200000000 ] - [ -0.0019730200000000, -0.0060342100000000, -0.0051131700000000 ] - [ 0.0001105000000000, 0.0005369200000000, 0.0004075900000000 ] - [ 0.0002807600000000, -0.0011924300000000, -0.0000038100000000 ] - [ -0.0003629200000000, -0.0019888500000000, 0.0001229800000000 ] - [ 0.0009925500000000, -0.0020159700000000, -0.0005937800000000 ] - [ -0.0442836300000000, 0.0526528300000000, 0.0236136900000000 ] - [ 0.0033819700000000, 0.0062805400000000, -0.0038206400000000 ] - [ 0.0000528500000000, -0.0000602300000000, -0.0013605700000000 ] - [ -0.0001365500000000, -0.0003712900000000, 0.0001143300000000 ] - [ 0.0037912400000000, -0.0006122900000000, -0.0000714900000000 ] - [ -0.0000807700000000, -0.0007546400000000, 0.0000873000000000 ] - [ 0.0000013700000000, 0.0003945100000000, 0.0003103400000000 ] - [ 0.0019529900000000, -0.0051486200000000, 0.0001488700000000 ] - [ 0.0000845300000000, -0.0000452200000000, 0.0002942400000000 ] - [ -0.0014198500000000, 0.0031027900000000, 0.0000475500000000 ] - [ 0.0019721600000000, -0.0060598000000000, -0.0051235900000000 ] - [ 0.0005831100000000, -0.0002312200000000, 0.0005276800000000 ] - [ -0.0005926000000000, -0.0002318800000000, 0.0005343300000000 ] - [ -0.0002509600000000, -0.0004638000000000, -0.0000345500000000 ] - [ -0.0017034300000000, -0.0002972400000000, -0.0004116000000000 ] - [ -0.0230736900000000, 0.0223445900000000, -0.0192609500000000 ] - [ 0.0000868600000000, 0.0011663800000000, 0.0003012600000000 ] - [ -0.0001625700000000, 0.0000530700000000, 0.0000636800000000 ] - [ -0.0006845600000000, 0.0004621900000000, 0.0000131300000000 ] - [ 0.0001824700000000, 0.0000559700000000, 0.0000449500000000 ] - [ -0.0005479500000000, -0.0001233200000000, 0.0003150900000000 ] - [ -0.0000140600000000, -0.0004892300000000, 0.0002235100000000 ] - [ -0.0005308700000000, 0.0012414200000000, -0.0001435100000000 ] - [ -0.0005836300000000, -0.0020816500000000, 0.0011239100000000 ] - [ -0.0009722100000000, -0.0015983500000000, -0.0004294600000000 ] - [ -0.0003301200000000, 0.0012520100000000, 0.0003072600000000 ] - [ -0.0000202800000000, -0.0007435700000000, -0.0001842000000000 ] - [ 0.0009995400000000, -0.0016259800000000, -0.0004385600000000 ] - [ -0.0001028800000000, 0.0005353800000000, 0.0003928400000000 ] - [ 0.0002336500000000, 0.0006961600000000, -0.0012301700000000 ] - [ -0.0002657800000000, -0.0011843700000000, -0.0000045800000000 ] - [ -0.0003100100000000, -0.0014032900000000, -0.0003189700000000 ] - [ 0.0003608300000000, -0.0019786600000000, 0.0001384700000000 ] - [ -0.0004259900000000, -0.0004266300000000, 0.0023667200000000 ] - [ 0.0006593600000000, -0.0014954600000000, 0.0022197900000000 ] - [ 0.0005294500000000, 0.0012570200000000, -0.0001251400000000 ] - [ 0.0022667600000000, -0.0040994600000000, 0.0077752600000000 ] - [ -0.0011458200000000, 0.0023412300000000, 0.0023050700000000 ] - [ -0.0023148900000000, -0.0041103000000000, 0.0078210900000000 ] - [ 0.0003458300000000, -0.0005603900000000, 0.0006643200000000 ] - [ 0.0011373900000000, 0.0023601600000000, 0.0023261100000000 ] - [ 0.0001943300000000, 0.0011671200000000, -0.0006602400000000 ] - [ -0.0001646700000000, -0.0016185600000000, -0.0001772100000000 ] - [ -0.0000297400000000, 0.0004393500000000, 0.0003381500000000 ] - [ -0.0000965400000000, -0.0014791300000000, 0.0004477200000000 ] - [ -0.0007674800000000, 0.0012448500000000, -0.0001419700000000 ] - [ -0.0003950400000000, 0.0011995900000000, 0.0008944500000000 ] - [ 0.0006580100000000, 0.0004810100000000, 0.0000109500000000 ] - [ 0.0001509100000000, -0.0003864400000000, 0.0001165000000000 ] - [ 0.0002546300000000, -0.0004837300000000, -0.0000179900000000 ] - [ -0.0002326300000000, 0.0006705500000000, -0.0011964600000000 ] - [ 0.0468853300000000, 0.0548432100000000, 0.0248478900000000 ] - [ 0.0005315800000000, -0.0001283100000000, 0.0002985000000000 ] - [ 0.0014418300000000, 0.0031229700000000, 0.0000418000000000 ] - [ -0.0019845100000000, -0.0051740300000000, 0.0001462500000000 ] - [ -0.0000116500000000, 0.0004056700000000, 0.0003035400000000 ] - [ 0.0017267600000000, -0.0002969000000000, -0.0004206500000000 ] - [ 0.0000958900000000, -0.0007699200000000, 0.0000820700000000 ] - [ 0.0000337500000000, 0.0004636100000000, 0.0003649600000000 ] - [ 0.0080674800000000, -0.0031016200000000, 0.0035844500000000 ] - [ -0.0080564900000000, -0.0030951500000000, 0.0035658500000000 ] - [ -0.0033653600000000, 0.0062548800000000, -0.0038060900000000 ] - [ -0.0000732500000000, -0.0000505500000000, 0.0002995300000000 ] - [ 0.0000011500000000, -0.0004844100000000, 0.0002097000000000 ] - [ 0.0003239300000000, -0.0014039400000000, -0.0003354000000000 ] - [ -0.0036174800000000, -0.0069978900000000, -0.0019455700000000 ] - [ -0.0010233400000000, -0.0020390200000000, -0.0005829900000000 ] - [ 0.0035920300000000, -0.0070404300000000, -0.0019682400000000 ] - [ -0.0037804600000000, -0.0006170200000000, -0.0000634400000000 ] - [ 0.0229294500000000, 0.0227127600000000, -0.0191305200000000 ] - [ -0.0005630700000000, -0.0017035500000000, -0.0013352600000000 ] - [ -0.0006607100000000, -0.0015202800000000, 0.0022354000000000 ] - [ 0.0037834300000000, 0.0034347000000000, 0.0016351200000000 ] - [ 0.0001614900000000, -0.0016084600000000, -0.0001705000000000 ] - [ -0.0002017100000000, 0.0011656100000000, -0.0006475700000000 ] - [ -0.0037805400000000, 0.0034317200000000, 0.0016381600000000 ] - [ 0.0001035100000000, -0.0014768200000000, 0.0004411000000000 ] - [ -0.0000596200000000, -0.0000401500000000, -0.0013880100000000 ] - [ 0.0007845000000000, 0.0012652900000000, -0.0001360000000000 ] - [ -0.0000808100000000, 0.0011661600000000, 0.0003143900000000 ] - [ 0.0003920400000000, 0.0012125500000000, 0.0009065600000000 ] - [ -0.0003446500000000, -0.0005473400000000, 0.0006430500000000 ] - [ 0.0005884100000000, -0.0020979600000000, 0.0011360500000000 ] - [ 0.0005660500000000, -0.0016988800000000, -0.0013304300000000 ] - [ 0.0000697100000000, -0.0001182900000000, 0.0003041000000000 ] - [ -0.0001466500000000, -0.0006578100000000, 0.0000113300000000 ] - [ -0.0000672400000000, -0.0001074000000000, 0.0003183000000000 ] - [ 0.0004320200000000, -0.0004484500000000, 0.0023820600000000 ] - [ 0.0001357400000000, -0.0006462400000000, 0.0000079000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009936800000000, 0.0000086200000000, 0.0034507800000000 ] - [ 0.0005856700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002134500000000, 0.0003441800000000, -0.0006699300000000 ] - [ 0.0013214900000000, 0.0001854200000000, 0.0004495800000000 ] - [ -0.0000215700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005481400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009871000000000, -0.0034475000000000, 0.0000016800000000 ] - [ -0.0002134500000000, -0.0003441800000000, 0.0006699300000000 ] - [ 0.0002765800000000, 0.0000560200000000, -0.0002708900000000 ] - [ -0.0002129800000000, -0.0006702400000000, -0.0003433400000000 ] - [ -0.0000222700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009936800000000, -0.0000086200000000, -0.0034507800000000 ] - [ 0.0002765500000000, 0.0002703300000000, 0.0000557700000000 ] - [ -0.0005474300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013241700000000, 0.0004490400000000, -0.0001819400000000 ] - [ -0.0002129800000000, 0.0006702400000000, 0.0003433400000000 ] - [ 0.0134552900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005840600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002765800000000, -0.0000560200000000, 0.0002708900000000 ] - [ 0.0013241700000000, -0.0004490400000000, 0.0001819400000000 ] - [ -0.0009871000000000, 0.0034475000000000, -0.0000016800000000 ] - [ 0.0013214900000000, -0.0001854200000000, -0.0004495800000000 ] - [ 0.0132308200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002765500000000, -0.0002703300000000, -0.0000557700000000 ] - [ -0.2492416500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009361300000000, 0.0000086400000000, 0.0009228700000000 ] - [ -0.0020456300000000, 0.0018176800000000, 0.0030668000000000 ] - [ -0.0020516500000000, 0.0030762600000000, -0.0018251600000000 ] - [ 0.0009362900000000, -0.0009206900000000, 0.0000059500000000 ] - [ 0.0009361300000000, -0.0000086400000000, -0.0009228700000000 ] - [ -0.0020516500000000, -0.0030762600000000, 0.0018251600000000 ] - [ -0.0006974200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010209200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0040644700000000, -0.0020907300000000, -0.0071375100000000 ] - [ 0.0036701600000000, -0.0018213900000000, -0.0014112900000000 ] - [ 0.0014824100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011194000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0040336700000000, 0.0071306100000000, -0.0021013100000000 ] - [ 0.0036701600000000, 0.0018213900000000, 0.0014112900000000 ] - [ 0.0036674200000000, 0.0014158500000000, -0.0018207900000000 ] - [ -0.0040644700000000, 0.0020907300000000, 0.0071375100000000 ] - [ -0.0040336700000000, -0.0071306100000000, 0.0021013100000000 ] - [ 0.0036674200000000, -0.0014158500000000, 0.0018207900000000 ] - [ 0.0038230800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010133000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009362900000000, 0.0009206900000000, -0.0000059500000000 ] - [ -0.0020456300000000, -0.0018176800000000, -0.0030668000000000 ] - [ 0.0014864800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022387300000000, -0.0011669500000000, -0.0001156500000000 ] - [ 0.0037700300000000, 0.0066592200000000, 0.0264983400000000 ] - [ 0.0051812300000000, -0.0023819000000000, 0.0012051700000000 ] - [ 0.0037700300000000, -0.0066592200000000, -0.0264983400000000 ] - [ 0.0037780800000000, 0.0265497500000000, -0.0066064900000000 ] - [ -0.0018326400000000, 0.0002782900000000, 0.0007624400000000 ] - [ -0.0018402000000000, -0.0007618900000000, 0.0002735900000000 ] - [ 0.0052080600000000, 0.0012084100000000, 0.0024035400000000 ] - [ 0.0037780800000000, -0.0265497500000000, 0.0066064900000000 ] - [ 0.0022298000000000, -0.0001167600000000, 0.0011694900000000 ] - [ -0.0018402000000000, 0.0007618900000000, -0.0002735900000000 ] - [ 0.0022298000000000, 0.0001167600000000, -0.0011694900000000 ] - [ 0.0022387300000000, 0.0011669500000000, 0.0001156500000000 ] - [ 0.0052080600000000, -0.0012084100000000, -0.0024035400000000 ] - [ 0.0051812300000000, 0.0023819000000000, -0.0012051700000000 ] - [ -0.0018326400000000, -0.0002782900000000, -0.0007624400000000 ] - [ 0.0004487800000000, 0.0000590200000000, -0.0000246100000000 ] - [ 0.0006604600000000, -0.0003226500000000, 0.0000201700000000 ] - [ -0.0012820100000000, -0.0056343900000000, -0.0049220600000000 ] - [ -0.0005622500000000, 0.0000028200000000, 0.0009412900000000 ] - [ 0.0004391700000000, 0.0000041300000000, 0.0000427500000000 ] - [ 0.0007765500000000, -0.0013818400000000, -0.0005741700000000 ] - [ 0.0017718900000000, -0.0007427600000000, -0.0006994800000000 ] - [ 0.0533906700000000, -0.0446247100000000, -0.0260563400000000 ] - [ 0.0023794400000000, 0.0071451800000000, 0.0012299700000000 ] - [ 0.0007939500000000, 0.0005885000000000, -0.0013630800000000 ] - [ -0.0006435500000000, -0.0005183900000000, -0.0000186600000000 ] - [ -0.0022022900000000, 0.0031357800000000, 0.0000982500000000 ] - [ -0.0000551700000000, 0.0000295400000000, 0.0000681800000000 ] - [ -0.0009543900000000, -0.0006619100000000, 0.0002199400000000 ] - [ 0.0000684200000000, 0.0011617000000000, -0.0003732400000000 ] - [ 0.0017904100000000, 0.0007188200000000, -0.0007284800000000 ] - [ -0.0022025400000000, -0.0000894500000000, 0.0031472800000000 ] - [ -0.0012820100000000, 0.0056343900000000, 0.0049220600000000 ] - [ -0.0004213700000000, 0.0007166800000000, -0.0005019800000000 ] - [ -0.0004213700000000, -0.0007166800000000, 0.0005019800000000 ] - [ -0.0005999200000000, 0.0000876600000000, -0.0003033800000000 ] - [ -0.0027574700000000, 0.0001449200000000, -0.0006739200000000 ] - [ 0.0521505000000000, -0.0251182300000000, 0.0422819200000000 ] - [ 0.0000558600000000, 0.0003576900000000, 0.0011388200000000 ] - [ -0.0012060900000000, 0.0000659700000000, -0.0003596600000000 ] - [ -0.0027781800000000, -0.0006579700000000, -0.0001675100000000 ] - [ -0.0012060900000000, -0.0000659700000000, 0.0003596600000000 ] - [ -0.0000675800000000, 0.0000488200000000, -0.0000450600000000 ] - [ -0.0006367200000000, -0.0000049400000000, 0.0005436000000000 ] - [ -0.0009899200000000, -0.0003249600000000, -0.0008354500000000 ] - [ -0.0006423400000000, -0.0007054400000000, 0.0007254000000000 ] - [ -0.0003999600000000, -0.0005112500000000, -0.0007314800000000 ] - [ 0.0006604600000000, 0.0003226500000000, -0.0000201700000000 ] - [ 0.0004487800000000, -0.0000590200000000, 0.0000246100000000 ] - [ -0.0003999600000000, 0.0005112500000000, 0.0007314800000000 ] - [ -0.0005622500000000, -0.0000028200000000, -0.0009412900000000 ] - [ -0.0013965700000000, 0.0006859200000000, -0.0001685400000000 ] - [ 0.0004391700000000, -0.0000041300000000, -0.0000427500000000 ] - [ -0.0009629100000000, -0.0002017300000000, -0.0006420900000000 ] - [ 0.0007765500000000, 0.0013818400000000, 0.0005741700000000 ] - [ 0.0006072500000000, 0.0000412000000000, 0.0016160500000000 ] - [ -0.0012737700000000, 0.0049438300000000, -0.0056855300000000 ] - [ -0.0009899200000000, 0.0003249600000000, 0.0008354500000000 ] - [ 0.0024062700000000, 0.0012499000000000, -0.0071560300000000 ] - [ 0.0077433800000000, 0.0011658700000000, -0.0036725800000000 ] - [ 0.0024062700000000, -0.0012499000000000, 0.0071560300000000 ] - [ -0.0010075700000000, 0.0008467800000000, -0.0002999300000000 ] - [ 0.0077433800000000, -0.0011658700000000, 0.0036725800000000 ] - [ -0.0019418300000000, 0.0000260800000000, 0.0002735200000000 ] - [ -0.0005498900000000, 0.0009110100000000, -0.0000202100000000 ] - [ -0.0006629700000000, -0.0007093800000000, -0.0007184200000000 ] - [ 0.0006478000000000, -0.0000370800000000, -0.0003025900000000 ] - [ -0.0019487700000000, -0.0002872700000000, 0.0000045700000000 ] - [ -0.0014184400000000, 0.0001457100000000, 0.0007019100000000 ] - [ -0.0027781800000000, 0.0006579700000000, 0.0001675100000000 ] - [ -0.0006435500000000, 0.0005183900000000, 0.0000186600000000 ] - [ -0.0005999200000000, -0.0000876600000000, 0.0003033800000000 ] - [ -0.0013965700000000, -0.0006859200000000, 0.0001685400000000 ] - [ 0.0533906700000000, 0.0446247100000000, 0.0260563400000000 ] - [ -0.0000675800000000, -0.0000488200000000, 0.0000450600000000 ] - [ -0.0022025400000000, 0.0000894500000000, -0.0031472800000000 ] - [ 0.0000684200000000, -0.0011617000000000, 0.0003732400000000 ] - [ -0.0009543900000000, 0.0006619100000000, -0.0002199400000000 ] - [ -0.0027574700000000, -0.0001449200000000, 0.0006739200000000 ] - [ -0.0000551700000000, -0.0000295400000000, -0.0000681800000000 ] - [ -0.0006629700000000, 0.0007093800000000, 0.0007184200000000 ] - [ -0.0054890800000000, 0.0027185900000000, -0.0026381500000000 ] - [ -0.0054890800000000, -0.0027185900000000, 0.0026381500000000 ] - [ 0.0023794400000000, -0.0071451800000000, -0.0012299700000000 ] - [ 0.0017904100000000, -0.0007188200000000, 0.0007284800000000 ] - [ -0.0006367200000000, 0.0000049400000000, -0.0005436000000000 ] - [ -0.0009629100000000, 0.0002017300000000, 0.0006420900000000 ] - [ 0.0077410300000000, 0.0036836300000000, 0.0011514000000000 ] - [ 0.0017718900000000, 0.0007427600000000, 0.0006994800000000 ] - [ 0.0077410300000000, -0.0036836300000000, -0.0011514000000000 ] - [ -0.0022022900000000, -0.0031357800000000, -0.0000982500000000 ] - [ 0.0521505000000000, 0.0251182300000000, -0.0422819200000000 ] - [ 0.0006211400000000, -0.0016302500000000, 0.0000576900000000 ] - [ -0.0012737700000000, -0.0049438300000000, 0.0056855300000000 ] - [ -0.0055028500000000, -0.0026721800000000, -0.0027247500000000 ] - [ -0.0005498900000000, -0.0009110100000000, 0.0000202100000000 ] - [ -0.0019418300000000, -0.0000260800000000, -0.0002735200000000 ] - [ -0.0055028500000000, 0.0026721800000000, 0.0027247500000000 ] - [ 0.0006478000000000, 0.0000370800000000, 0.0003025900000000 ] - [ 0.0007939500000000, -0.0005885000000000, 0.0013630800000000 ] - [ -0.0019487700000000, 0.0002872700000000, -0.0000045700000000 ] - [ 0.0000558600000000, -0.0003576900000000, -0.0011388200000000 ] - [ -0.0014184400000000, -0.0001457100000000, -0.0007019100000000 ] - [ -0.0010075700000000, -0.0008467800000000, 0.0002999300000000 ] - [ -0.0006423400000000, 0.0007054400000000, -0.0007254000000000 ] - [ 0.0006211400000000, 0.0016302500000000, -0.0000576900000000 ] - [ -0.0005839200000000, 0.0003191300000000, 0.0000748400000000 ] - [ -0.0012192000000000, -0.0003447400000000, -0.0000504900000000 ] - [ -0.0005839200000000, -0.0003191300000000, -0.0000748400000000 ] - [ 0.0006072500000000, -0.0000412000000000, -0.0016160500000000 ] - [ -0.0012192000000000, 0.0003447400000000, 0.0000504900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019414500000000, 0.0001125900000000, 0.0001459300000000 ] - [ -0.0031640500000000, 0.0091441700000000, -0.0014531500000000 ] - [ 0.0019424300000000, 0.0001146700000000, 0.0001488600000000 ] - [ -0.0001685500000000, 0.0001573400000000, 0.0017797500000000 ] - [ -0.0031869400000000, 0.0092164000000000, -0.0014513100000000 ] - [ 0.0016633800000000, -0.0011637100000000, -0.0001959300000000 ] - [ -0.0001727700000000, 0.0001600500000000, 0.0017857000000000 ] - [ 0.0008289200000000, -0.0001283100000000, -0.0000557300000000 ] - [ 0.0105672100000000, -0.0006667600000000, -0.0095015700000000 ] - [ 0.0107079000000000, -0.0006734900000000, -0.0096122100000000 ] - [ 0.0016633100000000, -0.0011564100000000, -0.0001968300000000 ] - [ 0.0008280600000000, -0.0001302500000000, -0.0000551700000000 ] - [ -0.0011119000000000, -0.0001861900000000, -0.0001950900000000 ] - [ 0.0004695800000000, 0.0001179000000000, 0.0002134600000000 ] - [ -0.0011104700000000, -0.0001870100000000, -0.0001927000000000 ] - [ 0.0000314700000000, -0.0000934900000000, -0.0000347100000000 ] - [ 0.0004709200000000, 0.0001169200000000, 0.0002141600000000 ] - [ -0.0005052400000000, -0.0001221800000000, 0.0000339800000000 ] - [ 0.0000352400000000, -0.0000946100000000, -0.0000343500000000 ] - [ -0.0043432900000000, 0.0016439200000000, 0.0011455100000000 ] - [ 0.0000111600000000, -0.0001540300000000, -0.0002224900000000 ] - [ 0.0000133500000000, -0.0001544900000000, -0.0002217700000000 ] - [ -0.0005077300000000, -0.0001207600000000, 0.0000353200000000 ] - [ -0.0043446300000000, 0.0016326400000000, 0.0011681400000000 ] - [ 0.0022344700000000, -0.0003963400000000, 0.0007755900000000 ] - [ 0.0389079000000000, -0.0089366200000000, 0.0264170200000000 ] - [ 0.0041852400000000, 0.0002780600000000, 0.0007086000000000 ] - [ 0.0003008800000000, -0.0006016600000000, 0.0007672700000000 ] - [ -0.0114561000000000, -0.0066487200000000, -0.0044928500000000 ] - [ 0.0003112700000000, -0.0005994200000000, 0.0007615100000000 ] - [ 0.0392782000000000, -0.0088743700000000, 0.0266335000000000 ] - [ 0.0051981200000000, 0.0022289500000000, -0.0001417600000000 ] - [ 0.0051924200000000, 0.0022179600000000, -0.0001564800000000 ] - [ 0.0041832400000000, 0.0002729100000000, 0.0007193000000000 ] - [ -0.0114147900000000, -0.0066187800000000, -0.0044674600000000 ] - [ 0.0022353400000000, -0.0003936500000000, 0.0007722100000000 ] - [ 0.0038197100000000, -0.0164653500000000, -0.0002258800000000 ] - [ -0.0000487300000000, -0.0003005200000000, 0.0011665200000000 ] - [ -0.0030916300000000, -0.0012074700000000, -0.0003172800000000 ] - [ 0.0004001900000000, 0.0000333700000000, -0.0023882000000000 ] - [ 0.0029688500000000, 0.0001164800000000, -0.0006932900000000 ] - [ 0.0003852200000000, 0.0000245300000000, -0.0024003100000000 ] - [ -0.0000450200000000, -0.0003009700000000, 0.0011673000000000 ] - [ -0.0018331000000000, 0.0002725100000000, 0.0006364300000000 ] - [ -0.0018431400000000, 0.0002675700000000, 0.0006371600000000 ] - [ -0.0030981000000000, -0.0012061100000000, -0.0003059900000000 ] - [ 0.0029682700000000, 0.0001182000000000, -0.0006914300000000 ] - [ 0.0037268700000000, -0.0165110000000000, -0.0002007700000000 ] - [ -0.4461546000000000, -0.0016520600000000, 0.0015410200000000 ] - [ 0.0037144800000000, -0.0102658000000000, 0.0039380000000000 ] - [ -0.0012860900000000, 0.0013128500000000, -0.0042744900000000 ] - [ 0.0037040300000000, -0.0032959000000000, -0.0057182900000000 ] - [ 0.0036791600000000, 0.0008991500000000, 0.0011563700000000 ] - [ -0.0007938700000000, 0.0039051700000000, -0.0047036300000000 ] - [ 0.0236727500000000, 0.0042769000000000, -0.0054404600000000 ] - [ -0.0016081600000000, 0.0102156500000000, 0.0056921800000000 ] - [ 0.0021445100000000, -0.0007568400000000, 0.0007562700000000 ] - [ 0.0037176700000000, -0.0101865100000000, 0.0039396100000000 ] - [ 0.0033316900000000, 0.0011552900000000, 0.0002059900000000 ] - [ 0.0037265700000000, -0.0032908900000000, -0.0056827100000000 ] - [ -0.0046909600000000, -0.0054388900000000, 0.0013092100000000 ] - [ -0.0007739700000000, 0.0038795900000000, -0.0046659500000000 ] - [ -0.0020576700000000, -0.0002066700000000, 0.0008996300000000 ] - [ -0.0016156400000000, 0.0102345400000000, 0.0057095500000000 ] - [ -0.0021936400000000, -0.0035122300000000, 0.0037006500000000 ] - [ -0.0016230100000000, -0.0010051500000000, 0.0001396500000000 ] - [ -0.0014441300000000, -0.0000232400000000, -0.0006874600000000 ] - [ -0.0021670800000000, -0.0034871800000000, 0.0037089400000000 ] - [ -0.0048634000000000, 0.0007131500000000, 0.0008979600000000 ] - [ 0.0000031500000000, -0.0007388900000000, 0.0005095900000000 ] - [ -0.0026334000000000, 0.0003387600000000, 0.0009081900000000 ] - [ -0.0009963600000000, 0.0006202000000000, -0.0001483100000000 ] - [ -0.0008860700000000, -0.0001072700000000, 0.0017472200000000 ] - [ -0.0044560900000000, -0.0007270100000000, 0.0005380300000000 ] - [ 0.0024679700000000, 0.0047318400000000, 0.0006386800000000 ] - [ 0.0016107700000000, -0.0004557200000000, 0.0013370900000000 ] - [ 0.0068396100000000, -0.0007327900000000, -0.0032642100000000 ] - [ 0.0024488000000000, 0.0046512000000000, 0.0006338700000000 ] - [ -0.0010027600000000, 0.0006492900000000, -0.0001572400000000 ] - [ -0.0167336400000000, 0.0012292700000000, 0.0032366200000000 ] - [ -0.0026005100000000, 0.0003333700000000, 0.0008965100000000 ] - [ -0.0008012500000000, 0.0000156100000000, -0.0000274900000000 ] - [ 0.1238960000000000, 0.0340836600000000, 0.0164355000000000 ] - [ 0.0012916800000000, 0.0004628200000000, -0.0003865100000000 ] - [ -0.0032037400000000, 0.0113984000000000, -0.0087005600000000 ] - [ 0.0016256600000000, -0.0004581300000000, 0.0013395800000000 ] - [ -0.0017190300000000, 0.0011984600000000, -0.0029633900000000 ] - [ -0.0026722300000000, 0.0041189700000000, 0.0046854500000000 ] - [ 0.1154530600000000, 0.0311965000000000, 0.0144614100000000 ] - [ 0.0067773700000000, -0.0007392000000000, -0.0032487300000000 ] - [ 0.0013064700000000, 0.0004586200000000, -0.0003889000000000 ] - [ -0.0167089600000000, 0.0012354100000000, 0.0032528900000000 ] - [ -0.0026963700000000, 0.0040877800000000, 0.0047045300000000 ] - [ -0.0050006300000000, -0.0078515600000000, -0.0084358000000000 ] - [ -0.0008854300000000, -0.0000810500000000, 0.0017289800000000 ] - [ -0.0036818500000000, 0.0004233200000000, -0.0003833100000000 ] - [ -0.0048669600000000, 0.0007422500000000, 0.0009049300000000 ] - [ -0.0010890200000000, -0.0024181000000000, -0.0005587900000000 ] - [ -0.0029929900000000, 0.0012020400000000, 0.0005740000000000 ] - [ -0.0010856700000000, -0.0024053200000000, -0.0005831500000000 ] - [ 0.0023627200000000, -0.0013196300000000, 0.0051725400000000 ] - [ -0.0016201600000000, -0.0009771900000000, 0.0001502100000000 ] - [ -0.0017130400000000, 0.0011992500000000, -0.0029308500000000 ] - [ -0.0049952300000000, -0.0078250900000000, -0.0084136500000000 ] - [ -0.0044551100000000, -0.0007166500000000, 0.0005077100000000 ] - [ -0.0032157400000000, 0.0114373500000000, -0.0087403500000000 ] - [ 0.0000082000000000, -0.0007026600000000, 0.0005139500000000 ] - [ -0.0007917700000000, 0.0000100100000000, -0.0000569200000000 ] - [ -0.0037077700000000, 0.0004249300000000, -0.0003789300000000 ] - [ -0.0014391400000000, -0.0000146400000000, -0.0006620100000000 ] - [ 0.0023697700000000, -0.0013354600000000, 0.0052352800000000 ] - [ -0.0030195100000000, 0.0012077300000000, 0.0005674400000000 ] - [ 0.0002255000000000, -0.0004588400000000, -0.0000295700000000 ] - [ 0.0008912500000000, 0.0001548300000000, 0.0005400400000000 ] - [ 0.0011924700000000, 0.0011649800000000, 0.0004015200000000 ] - [ 0.0002357900000000, -0.0004691000000000, 0.0000045800000000 ] - [ 0.0009111400000000, -0.0002640500000000, -0.0001291600000000 ] - [ -0.0004985300000000, -0.0012907900000000, 0.0020786000000000 ] - [ 0.0034548200000000, -0.0011443500000000, -0.0000116100000000 ] - [ 0.0346071300000000, -0.0189530100000000, 0.0048974400000000 ] - [ -0.0001236200000000, 0.0018017600000000, 0.0003232900000000 ] - [ 0.0008307900000000, 0.0003620300000000, -0.0001730200000000 ] - [ -0.0012906300000000, -0.0005195300000000, -0.0003272300000000 ] - [ -0.0013422600000000, 0.0002172700000000, -0.0002822100000000 ] - [ -0.0026860000000000, -0.0021512800000000, -0.0007298000000000 ] - [ -0.0012954000000000, -0.0005487300000000, -0.0003197000000000 ] - [ 0.0344546900000000, -0.0187712600000000, 0.0048713800000000 ] - [ 0.0009021900000000, 0.0002701900000000, -0.0005185400000000 ] - [ 0.0035020500000000, -0.0011541100000000, -0.0000210400000000 ] - [ 0.0430535300000000, -0.0031527000000000, -0.0295170600000000 ] - [ -0.0008878900000000, 0.0000065600000000, -0.0005160600000000 ] - [ -0.0015135500000000, -0.0000432900000000, 0.0003222400000000 ] - [ -0.0003379500000000, 0.0011394900000000, -0.0006870400000000 ] - [ -0.0013000100000000, 0.0002079100000000, -0.0002737400000000 ] - [ -0.0002388500000000, 0.0020009200000000, -0.0003044700000000 ] - [ -0.0005820100000000, 0.0003883800000000, 0.0001944600000000 ] - [ -0.0008518400000000, 0.0000146100000000, -0.0005078500000000 ] - [ -0.0027122700000000, -0.0021575000000000, -0.0007413600000000 ] - [ -0.0014751300000000, -0.0000482600000000, 0.0003122800000000 ] - [ 0.0008732800000000, 0.0002633000000000, -0.0005127300000000 ] - [ -0.0005826300000000, 0.0003980600000000, 0.0002219200000000 ] - [ 0.0002269500000000, -0.0005618100000000, -0.0004898800000000 ] - [ -0.0001098100000000, 0.0018356500000000, 0.0003205300000000 ] - [ 0.0028449400000000, 0.0025244200000000, -0.0009691700000000 ] - [ 0.0009062700000000, -0.0002315900000000, -0.0001208400000000 ] - [ 0.0010872700000000, -0.0007627500000000, -0.0021101200000000 ] - [ 0.0006504300000000, 0.0016069600000000, 0.0023137500000000 ] - [ 0.0010974100000000, -0.0007562700000000, -0.0021428200000000 ] - [ -0.0010238200000000, -0.0002303400000000, 0.0002110200000000 ] - [ 0.0008896300000000, 0.0001694000000000, 0.0005442300000000 ] - [ -0.0002005800000000, 0.0020041800000000, -0.0002564400000000 ] - [ 0.0002164100000000, -0.0005312900000000, -0.0004832500000000 ] - [ 0.0008231700000000, 0.0003662500000000, -0.0002030200000000 ] - [ -0.0003328900000000, 0.0011058500000000, -0.0006824100000000 ] - [ -0.0004870700000000, -0.0012579800000000, 0.0021067300000000 ] - [ 0.0431941600000000, -0.0031045700000000, -0.0292218400000000 ] - [ 0.0028105300000000, 0.0025142000000000, -0.0009651000000000 ] - [ 0.0012003300000000, 0.0011630100000000, 0.0004192700000000 ] - [ -0.0010357900000000, -0.0002363700000000, 0.0002446800000000 ] - [ 0.0005926000000000, 0.0016435000000000, 0.0023174400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001124400000000, 0.0004719500000000, 0.0004379100000000 ] - [ -0.0002637600000000, -0.0000071200000000, 0.0000664500000000 ] - [ -0.0000831200000000, 0.0000755900000000, -0.0010615500000000 ] - [ -0.0003320500000000, -0.0000259900000000, 0.0000420400000000 ] - [ 0.0061582300000000, -0.0016171100000000, -0.0009503300000000 ] - [ 0.0002921700000000, 0.0001214500000000, 0.0000733800000000 ] - [ 0.0002740400000000, 0.0000360100000000, -0.0003111600000000 ] - [ -0.0003287800000000, -0.0008492000000000, 0.0009936600000000 ] - [ -0.0005593700000000, 0.0000399600000000, -0.0001088500000000 ] - [ 0.0026478000000000, -0.0006163000000000, 0.0009555400000000 ] - [ -0.0015353600000000, -0.0001412600000000, -0.0000069800000000 ] - [ 0.0000023000000000, -0.0001663300000000, -0.0002157200000000 ] - [ 0.0000035000000000, -0.0000148500000000, 0.0000605300000000 ] - [ 0.0005247600000000, -0.0000534000000000, 0.0002833100000000 ] - [ -0.0000860800000000, 0.0003316700000000, -0.0000258200000000 ] - [ 0.0005866300000000, -0.0002562600000000, 0.0001155100000000 ] - [ -0.0000606400000000, 0.0000211800000000, -0.0000311400000000 ] - [ -0.0003046800000000, -0.0000237500000000, -0.0003346400000000 ] - [ -0.0006722600000000, 0.0000444100000000, 0.0002329600000000 ] - [ -0.0000386600000000, -0.0001082700000000, 0.0000202700000000 ] - [ 0.0003717400000000, 0.0003422800000000, -0.0002408400000000 ] - [ -0.0001975200000000, -0.0000263000000000, -0.0001417100000000 ] - [ 0.0000818600000000, -0.0001240800000000, -0.0001190100000000 ] - [ -0.0015881700000000, -0.0011534700000000, -0.0005092300000000 ] - [ 0.0004433300000000, 0.0000137600000000, -0.0002735500000000 ] - [ -0.0020348900000000, 0.0002930200000000, 0.0007379400000000 ] - [ -0.0040914500000000, 0.0012296300000000, 0.0038440600000000 ] - [ 0.0023436500000000, 0.0019805900000000, 0.0011831200000000 ] - [ -0.0000474800000000, 0.0005851200000000, 0.0001310600000000 ] - [ -0.0016182900000000, -0.0005268400000000, -0.0005096000000000 ] - [ 0.0031180200000000, -0.0000695000000000, 0.0000921800000000 ] - [ 0.0533363700000000, 0.0234866200000000, 0.0467633500000000 ] - [ -0.0009605200000000, 0.0003184200000000, 0.0000044600000000 ] - [ 0.0004456900000000, 0.0007191400000000, -0.0011340600000000 ] - [ -0.0005564700000000, -0.0008407300000000, -0.0001352000000000 ] - [ -0.0005515700000000, 0.0001034400000000, -0.0001658600000000 ] - [ -0.0019435000000000, 0.0001972100000000, 0.0007755900000000 ] - [ 0.0004759300000000, -0.0004131500000000, -0.0006677000000000 ] - [ -0.0001137100000000, 0.0003108100000000, 0.0000282400000000 ] - [ -0.0006526400000000, -0.0000574300000000, -0.0003542400000000 ] - [ 0.0006809800000000, -0.0006932000000000, 0.0009046800000000 ] - [ 0.0034416200000000, -0.0035917700000000, -0.0026651800000000 ] - [ -0.0007628200000000, 0.0003100900000000, 0.0000390400000000 ] - [ -0.0006412800000000, -0.0000063200000000, -0.0001443300000000 ] - [ 0.0000588000000000, 0.0000838800000000, -0.0019725300000000 ] - [ -0.0060429000000000, 0.0056540200000000, -0.0022266300000000 ] - [ -0.0004375600000000, 0.0000493100000000, -0.0013342900000000 ] - [ 0.0006514700000000, -0.0000970600000000, 0.0003250000000000 ] - [ -0.0021846600000000, -0.0020903900000000, 0.0011466100000000 ] - [ 0.0009085900000000, 0.0000215600000000, -0.0002782100000000 ] - [ -0.0017194600000000, -0.0004862000000000, -0.0012061900000000 ] - [ 0.0008936000000000, -0.0007191600000000, 0.0003885500000000 ] - [ 0.0010951000000000, 0.0003177800000000, 0.0004186200000000 ] - [ 0.0345975700000000, -0.0031445000000000, 0.0154355900000000 ] - [ -0.0026940500000000, 0.0087410200000000, -0.0007359200000000 ] - [ -0.0012944300000000, 0.0002333400000000, 0.0005180900000000 ] - [ 0.0002288800000000, -0.0005114100000000, -0.0003400900000000 ] - [ -0.0048630900000000, -0.0011638100000000, 0.0013381500000000 ] - [ -0.0002161900000000, -0.0084389200000000, -0.0016271600000000 ] - [ -0.0016237800000000, 0.0003647000000000, -0.0003183100000000 ] - [ -0.0010922000000000, 0.0017370200000000, 0.0025198300000000 ] - [ -0.0010003900000000, 0.0000135000000000, -0.0005148800000000 ] - [ -0.0005826300000000, 0.0006860800000000, -0.0021529000000000 ] - [ 0.0024626700000000, 0.0013271300000000, -0.0032493500000000 ] - [ -0.1125959700000000, -0.0218896700000000, -0.0864819500000000 ] - [ 0.0000354700000000, 0.0003106000000000, 0.0000531000000000 ] - [ 0.0001456600000000, -0.0006086900000000, -0.0013504300000000 ] - [ 0.0004944500000000, -0.0000851000000000, 0.0003026000000000 ] - [ 0.0065637600000000, -0.0063391900000000, 0.0056417500000000 ] - [ -0.0048854700000000, -0.0004244200000000, -0.0010497600000000 ] - [ -0.0014237900000000, 0.0010679100000000, -0.0113088500000000 ] - [ -0.0001164700000000, 0.0000799800000000, 0.0001086400000000 ] - [ -0.0007041600000000, 0.0013786800000000, -0.0004705100000000 ] - [ 0.0033888400000000, -0.0043764400000000, -0.0011304000000000 ] - [ 0.0007212200000000, -0.0003162700000000, -0.0006089500000000 ] - [ 0.0006331200000000, 0.0008769900000000, 0.0012226400000000 ] - [ -0.0010182700000000, -0.0004679600000000, -0.0001586200000000 ] - [ -0.0000110500000000, -0.0005412300000000, -0.0002574800000000 ] - [ 0.0001499100000000, 0.0002949600000000, -0.0001199600000000 ] - [ -0.0019608300000000, -0.0013442400000000, 0.0007601000000000 ] - [ 0.0003385900000000, -0.0002407300000000, 0.0002435000000000 ] - [ 0.0000247800000000, 0.0002832200000000, 0.0006457500000000 ] - [ 0.0001550300000000, 0.0026343100000000, -0.0027855200000000 ] - [ -0.0002465300000000, -0.0014363000000000, -0.0007614800000000 ] - [ 0.0010140900000000, 0.0004531500000000, -0.0004082800000000 ] - [ 0.0007147800000000, 0.0000538000000000, 0.0003827100000000 ] - [ -0.0002268900000000, 0.0000861300000000, 0.0002151200000000 ] - [ -0.0003031800000000, 0.0000895300000000, -0.0003220800000000 ] - [ 0.0013658200000000, 0.0002842100000000, 0.0001312100000000 ] - [ 0.0006824800000000, 0.0002052900000000, -0.0000129100000000 ] - [ 0.0013464300000000, -0.0001762400000000, -0.0006844200000000 ] - [ 0.0024332900000000, -0.0006354600000000, -0.0007054500000000 ] - [ 0.0008302200000000, -0.0000065200000000, -0.0003989600000000 ] - [ 0.0004958000000000, -0.0003120500000000, -0.0002784100000000 ] - [ 0.0004069200000000, -0.0000542900000000, 0.0002052600000000 ] - [ 0.0021047000000000, 0.0005073600000000, -0.0007585900000000 ] - [ 0.0004673800000000, -0.0011126300000000, 0.0002028000000000 ] - [ -0.0038711100000000, 0.0005631300000000, 0.0043379600000000 ] - [ 0.0010227900000000, -0.0000449300000000, 0.0005982800000000 ] - [ 0.0005696100000000, -0.0000165900000000, -0.0004384600000000 ] - [ 0.0004220300000000, 0.0002940500000000, 0.0001347700000000 ] - [ 0.0065541500000000, 0.0126303200000000, 0.0032668600000000 ] - [ 0.0010335500000000, 0.0001795300000000, 0.0002911600000000 ] - [ -0.0009011200000000, -0.0002440700000000, 0.0005157300000000 ] - [ 0.0003354900000000, -0.0017155000000000, 0.0013395500000000 ] - [ -0.0004722400000000, 0.0000341800000000, 0.0000536100000000 ] - [ 0.0003339200000000, 0.0002857100000000, 0.0002435500000000 ] - [ -0.0002597500000000, -0.0000255800000000, -0.0002166400000000 ] - [ -0.0006040900000000, -0.0002753200000000, 0.0002817200000000 ] - [ -0.0001660000000000, 0.0001339300000000, 0.0007564100000000 ] - [ 0.0000814500000000, -0.0001325900000000, 0.0005257300000000 ] - [ -0.0009170200000000, 0.0004118100000000, -0.0003113700000000 ] - [ 0.0003445200000000, 0.0000090300000000, 0.0003064500000000 ] - [ 0.0004709000000000, 0.0002720000000000, 0.0008185900000000 ] - [ 0.0000850500000000, -0.0002937200000000, -0.0005175900000000 ] - [ -0.0014453200000000, -0.0009378300000000, 0.0029638800000000 ] - [ 0.0003741000000000, -0.0005346900000000, 0.0002830100000000 ] - [ 0.0002900800000000, 0.0000174900000000, 0.0001114700000000 ] - [ 0.0004020100000000, -0.0001108500000000, 0.0000040800000000 ] - [ 0.0013951300000000, 0.0007291800000000, -0.0007581200000000 ] - [ 0.0005281300000000, -0.0000688300000000, 0.0001670000000000 ] - [ 0.0000923600000000, -0.0001313500000000, 0.0002723800000000 ] - [ -0.0002705100000000, -0.0001188900000000, 0.0000051600000000 ] - [ 0.0025348100000000, 0.0010184500000000, 0.0012208500000000 ] - [ 0.0003293400000000, 0.0001698300000000, -0.0002298100000000 ] - [ -0.0000139500000000, -0.0001513800000000, -0.0000338800000000 ] - [ 0.0001533500000000, 0.0005315700000000, -0.0002047300000000 ] - [ 0.0007178700000000, -0.0000891800000000, 0.0001262000000000 ] - [ 0.0160067500000000, -0.0121968700000000, 0.0135991800000000 ] - [ 0.0006296000000000, 0.0008325400000000, -0.0002118900000000 ] - [ 0.0003706400000000, 0.0000727600000000, 0.0001829200000000 ] - [ 0.0003470100000000, -0.0000831800000000, -0.0001257300000000 ] - [ -0.0002894500000000, 0.0001657400000000, 0.0001545500000000 ] - [ -0.0019392700000000, 0.0009379300000000, -0.0007166600000000 ] - [ 0.0010683500000000, 0.0000441900000000, -0.0002642400000000 ] - [ 0.0002697300000000, 0.0000138400000000, 0.0002931700000000 ] - [ -0.0004210800000000, 0.0000151700000000, 0.0001341300000000 ] - [ -0.0003085200000000, -0.0000990700000000, 0.0005988300000000 ] - [ -0.0018770900000000, -0.0000386600000000, 0.0007082700000000 ] - [ -0.0006648500000000, -0.0000834200000000, 0.0006855500000000 ] - [ -0.0003366600000000, 0.0001063300000000, 0.0002807100000000 ] - [ -0.0005024400000000, 0.0005036800000000, 0.0008592800000000 ] - [ -0.0003994800000000, -0.0002956500000000, -0.0001060100000000 ] - [ -0.0001926300000000, -0.0000560800000000, 0.0000715600000000 ] - [ 0.0000409400000000, -0.0000478100000000, 0.0005184600000000 ] - [ 0.0003482000000000, -0.0000426300000000, -0.0001304700000000 ] - [ -0.0001216200000000, 0.0001991300000000, -0.0000368000000000 ] - [ -0.0006271200000000, -0.0000611000000000, 0.0010343800000000 ] - [ -0.0001287600000000, 0.0006101200000000, 0.0015039500000000 ] - [ 0.0003764700000000, 0.0002530800000000, 0.0001855700000000 ] - [ -0.0004065900000000, -0.0000011800000000, -0.0002039300000000 ] - [ 0.0003821300000000, -0.0001556800000000, -0.0000593800000000 ] - [ 0.0005132600000000, -0.0017073300000000, 0.0023751600000000 ] - [ 0.0009265900000000, -0.0001638300000000, -0.0002012400000000 ] - [ -0.0019053700000000, 0.0077348800000000, 0.0122625500000000 ] - [ 0.0004049700000000, -0.0000142500000000, -0.0006111200000000 ] - [ 0.0042404200000000, 0.0008563900000000, 0.0002490300000000 ] - [ 0.0010591300000000, -0.0016073500000000, -0.0014000400000000 ] - [ 0.0001255400000000, 0.0016074900000000, -0.0015085800000000 ] - [ 0.0003801800000000, -0.0001544500000000, 0.0000902900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001111600000000, -0.0004710000000000, -0.0004346700000000 ] - [ 0.0002620800000000, 0.0000066000000000, -0.0000657300000000 ] - [ 0.0000828300000000, -0.0000757200000000, 0.0010572100000000 ] - [ 0.0003323600000000, 0.0000275300000000, -0.0000411000000000 ] - [ -0.0065019800000000, 0.0017489700000000, 0.0012280100000000 ] - [ -0.0002902300000000, -0.0001208000000000, -0.0000724400000000 ] - [ -0.0002735200000000, -0.0000355900000000, 0.0003090600000000 ] - [ 0.0003368400000000, 0.0008497300000000, -0.0009830300000000 ] - [ 0.0005573100000000, -0.0000396300000000, 0.0001080800000000 ] - [ -0.0026400600000000, 0.0006035800000000, -0.0009478900000000 ] - [ 0.0015292100000000, 0.0001405400000000, 0.0000059500000000 ] - [ -0.0000028200000000, 0.0001657200000000, 0.0002133100000000 ] - [ -0.0000029600000000, 0.0000157200000000, -0.0000604700000000 ] - [ -0.0005256600000000, 0.0000555500000000, -0.0002931600000000 ] - [ 0.0000850100000000, -0.0003330300000000, 0.0000250900000000 ] - [ -0.0005851200000000, 0.0002551600000000, -0.0001142800000000 ] - [ 0.0000609700000000, -0.0000211000000000, 0.0000313500000000 ] - [ 0.0003044200000000, 0.0000241900000000, 0.0003350600000000 ] - [ 0.0006713700000000, -0.0000439500000000, -0.0002311500000000 ] - [ 0.0000388800000000, 0.0001078100000000, -0.0000207300000000 ] - [ -0.0003761600000000, -0.0003375100000000, 0.0002309200000000 ] - [ 0.0001991400000000, 0.0000254300000000, 0.0001406000000000 ] - [ -0.0000817900000000, 0.0001224800000000, 0.0001181200000000 ] - [ 0.0015861800000000, 0.0011588900000000, 0.0005120500000000 ] - [ -0.0004445200000000, -0.0000135500000000, 0.0002701400000000 ] - [ 0.0020306700000000, -0.0002903400000000, -0.0007339200000000 ] - [ 0.0041114600000000, -0.0012494400000000, -0.0037797800000000 ] - [ -0.0023561200000000, -0.0019426700000000, -0.0011372000000000 ] - [ 0.0000487000000000, -0.0005794900000000, -0.0001331100000000 ] - [ 0.0016136900000000, 0.0005250800000000, 0.0005041400000000 ] - [ -0.0031049600000000, 0.0000752200000000, -0.0000935200000000 ] - [ -0.0522096400000000, -0.0225293400000000, -0.0443999100000000 ] - [ 0.0009582000000000, -0.0003177800000000, -0.0000045200000000 ] - [ -0.0004432200000000, -0.0007162100000000, 0.0011262000000000 ] - [ 0.0005524500000000, 0.0008406700000000, 0.0001370400000000 ] - [ 0.0005581100000000, -0.0001034900000000, 0.0001642000000000 ] - [ 0.0019446700000000, -0.0001973300000000, -0.0007760700000000 ] - [ -0.0004764400000000, 0.0004102200000000, 0.0006642400000000 ] - [ 0.0001121300000000, -0.0003134500000000, -0.0000279300000000 ] - [ 0.0006515600000000, 0.0000584100000000, 0.0003513200000000 ] - [ -0.0006719700000000, 0.0006938000000000, -0.0008986800000000 ] - [ -0.0034336800000000, 0.0035673700000000, 0.0026438700000000 ] - [ 0.0007645400000000, -0.0003110700000000, -0.0000371900000000 ] - [ 0.0006428600000000, 0.0000026500000000, 0.0001456000000000 ] - [ -0.0000655000000000, -0.0000832600000000, 0.0019641800000000 ] - [ 0.0060465100000000, -0.0056630500000000, 0.0022279700000000 ] - [ 0.0004345300000000, -0.0000492600000000, 0.0013253000000000 ] - [ -0.0006517800000000, 0.0000969200000000, -0.0003212200000000 ] - [ 0.0021737600000000, 0.0020989900000000, -0.0011515100000000 ] - [ -0.0009065100000000, -0.0000233700000000, 0.0002748200000000 ] - [ 0.0017111000000000, 0.0004884500000000, 0.0012017700000000 ] - [ -0.0008870600000000, 0.0007252400000000, -0.0003851900000000 ] - [ -0.0010885600000000, -0.0003222300000000, -0.0004316000000000 ] - [ -0.0344714400000000, 0.0031130400000000, -0.0154159100000000 ] - [ 0.0026831700000000, -0.0086983200000000, 0.0007397200000000 ] - [ 0.0012905400000000, -0.0002343900000000, -0.0005150400000000 ] - [ -0.0002291100000000, 0.0005130400000000, 0.0003334400000000 ] - [ 0.0048672900000000, 0.0011681100000000, -0.0013336300000000 ] - [ 0.0002269200000000, 0.0084105400000000, 0.0016232900000000 ] - [ 0.0016192400000000, -0.0003672300000000, 0.0003108100000000 ] - [ 0.0010845800000000, -0.0017447500000000, -0.0025166400000000 ] - [ 0.0010000300000000, -0.0000132800000000, 0.0005093400000000 ] - [ 0.0005814100000000, -0.0006870400000000, 0.0021542900000000 ] - [ -0.0024618900000000, -0.0013242000000000, 0.0032398600000000 ] - [ 0.1117127900000000, 0.0207177800000000, 0.0838001000000000 ] - [ -0.0000729500000000, -0.0003723000000000, -0.0000555400000000 ] - [ -0.0001527300000000, 0.0005828500000000, 0.0012903500000000 ] - [ -0.0004613200000000, 0.0000840800000000, -0.0002336300000000 ] - [ -0.0064304700000000, 0.0061994200000000, -0.0055537500000000 ] - [ 0.0049022100000000, 0.0003001300000000, 0.0010434400000000 ] - [ 0.0013189400000000, -0.0010249400000000, 0.0112361900000000 ] - [ 0.0001395200000000, -0.0001371700000000, -0.0001041700000000 ] - [ 0.0007028500000000, -0.0014266400000000, 0.0004960900000000 ] - [ -0.0033616000000000, 0.0042913600000000, 0.0011628800000000 ] - [ -0.0006524100000000, 0.0004093100000000, 0.0006275700000000 ] - [ -0.0006855200000000, -0.0008732900000000, -0.0012461500000000 ] - [ 0.0010764200000000, 0.0004971400000000, 0.0001614800000000 ] - [ -0.0000283400000000, 0.0004761500000000, 0.0002502600000000 ] - [ -0.0001886200000000, -0.0002404300000000, 0.0001226000000000 ] - [ 0.0020178900000000, 0.0013341400000000, -0.0007925400000000 ] - [ -0.0002587800000000, 0.0001899600000000, -0.0002338800000000 ] - [ -0.0000324900000000, -0.0002563200000000, -0.0005866300000000 ] - [ -0.0002041400000000, -0.0026385800000000, 0.0027615600000000 ] - [ 0.0001977500000000, 0.0014335500000000, 0.0007891000000000 ] - [ -0.0010102900000000, -0.0003897100000000, 0.0003698800000000 ] - [ -0.0006367100000000, -0.0000458300000000, -0.0003330000000000 ] - [ 0.0002014400000000, -0.0000860600000000, -0.0002672600000000 ] - [ 0.0003450000000000, -0.0000849100000000, 0.0002497600000000 ] - [ -0.0013002000000000, -0.0002893800000000, -0.0000929500000000 ] - [ -0.0007387300000000, -0.0002314300000000, 0.0000104800000000 ] - [ -0.0012889500000000, 0.0001799000000000, 0.0006503500000000 ] - [ -0.0024894900000000, 0.0006340500000000, 0.0007327300000000 ] - [ -0.0008934800000000, -0.0000115400000000, 0.0004947300000000 ] - [ -0.0004983100000000, 0.0002453600000000, 0.0002412700000000 ] - [ -0.0004173000000000, 0.0001231400000000, -0.0002425800000000 ] - [ -0.0020586600000000, -0.0004810800000000, 0.0007461900000000 ] - [ -0.0005034500000000, 0.0011717400000000, -0.0002036300000000 ] - [ 0.0038050100000000, -0.0005337100000000, -0.0042468300000000 ] - [ -0.0009721800000000, 0.0000197100000000, -0.0005905600000000 ] - [ -0.0005338200000000, 0.0000180700000000, 0.0003695500000000 ] - [ -0.0004157900000000, -0.0002624200000000, -0.0001945600000000 ] - [ -0.0064386900000000, -0.0124294000000000, -0.0032427500000000 ] - [ -0.0010021000000000, -0.0001835000000000, -0.0002346300000000 ] - [ 0.0008960900000000, 0.0003044100000000, -0.0004775000000000 ] - [ -0.0003261900000000, 0.0017557600000000, -0.0014108100000000 ] - [ 0.0004730400000000, -0.0000946300000000, -0.0000170800000000 ] - [ -0.0003330600000000, -0.0002265900000000, -0.0002108900000000 ] - [ 0.0002466300000000, -0.0000235300000000, 0.0001462500000000 ] - [ 0.0005251400000000, 0.0002225100000000, -0.0002890500000000 ] - [ 0.0001548800000000, -0.0000789600000000, -0.0006715000000000 ] - [ -0.0000770300000000, 0.0000995200000000, -0.0004588900000000 ] - [ 0.0008407500000000, -0.0003708400000000, 0.0003119700000000 ] - [ -0.0003838800000000, -0.0000175800000000, -0.0003769700000000 ] - [ -0.0005011300000000, -0.0003416100000000, -0.0008156600000000 ] - [ -0.0000690400000000, 0.0002431700000000, 0.0004372700000000 ] - [ 0.0015057700000000, 0.0009268000000000, -0.0028463000000000 ] - [ -0.0003316400000000, 0.0004685900000000, -0.0002787500000000 ] - [ -0.0002832700000000, -0.0000893800000000, -0.0001582700000000 ] - [ -0.0004849100000000, 0.0001655800000000, -0.0000156200000000 ] - [ -0.0013299900000000, -0.0008276300000000, 0.0007413200000000 ] - [ -0.0005245700000000, 0.0000111900000000, -0.0001327200000000 ] - [ -0.0000984900000000, 0.0000765600000000, -0.0001888600000000 ] - [ 0.0002984000000000, 0.0001761900000000, -0.0000030200000000 ] - [ -0.0025732900000000, -0.0010122200000000, -0.0012432300000000 ] - [ -0.0002577500000000, -0.0001285600000000, 0.0002256300000000 ] - [ -0.0000233500000000, 0.0000940500000000, 0.0000409200000000 ] - [ -0.0001910400000000, -0.0004632500000000, 0.0002092300000000 ] - [ -0.0006393100000000, 0.0000798400000000, -0.0001740700000000 ] - [ -0.0162556600000000, 0.0123488400000000, -0.0138033200000000 ] - [ -0.0006226000000000, -0.0008079500000000, 0.0002644900000000 ] - [ -0.0004542200000000, -0.0000646800000000, -0.0002309900000000 ] - [ -0.0004240500000000, 0.0000782100000000, 0.0001735900000000 ] - [ 0.0002899000000000, -0.0001031400000000, -0.0001874900000000 ] - [ 0.0019885800000000, -0.0009318900000000, 0.0007410200000000 ] - [ -0.0011337700000000, -0.0000287200000000, 0.0001689200000000 ] - [ -0.0002343300000000, -0.0000104800000000, -0.0003503500000000 ] - [ 0.0004903300000000, -0.0000182400000000, -0.0000921000000000 ] - [ 0.0002541700000000, 0.0000744000000000, -0.0005957300000000 ] - [ 0.0019306100000000, 0.0000419000000000, -0.0007289600000000 ] - [ 0.0006006100000000, 0.0000836700000000, -0.0006476800000000 ] - [ 0.0003083600000000, -0.0001056300000000, -0.0002223800000000 ] - [ 0.0005029900000000, -0.0005648000000000, -0.0008844300000000 ] - [ 0.0004045400000000, 0.0003420500000000, 0.0000695900000000 ] - [ 0.0002778800000000, 0.0001118100000000, -0.0000581900000000 ] - [ -0.0000702000000000, 0.0001116400000000, -0.0005183800000000 ] - [ -0.0003876500000000, 0.0000488600000000, 0.0002027000000000 ] - [ 0.0001827300000000, -0.0002312400000000, 0.0000378400000000 ] - [ 0.0006626100000000, 0.0000615000000000, -0.0010933800000000 ] - [ 0.0001282100000000, -0.0005776400000000, -0.0015415700000000 ] - [ -0.0003307500000000, -0.0001798500000000, -0.0001869700000000 ] - [ 0.0004457500000000, -0.0000069400000000, 0.0002710300000000 ] - [ -0.0003748200000000, 0.0002372300000000, 0.0001059100000000 ] - [ -0.0005070400000000, 0.0017523200000000, -0.0024511900000000 ] - [ -0.0009424200000000, 0.0000907600000000, 0.0002424600000000 ] - [ 0.0019484600000000, -0.0077411000000000, -0.0122855100000000 ] - [ -0.0004035200000000, -0.0000178600000000, 0.0005482400000000 ] - [ -0.0043156200000000, -0.0009009200000000, -0.0002585400000000 ] - [ -0.0010639000000000, 0.0016504000000000, 0.0014690400000000 ] - [ -0.0001237200000000, -0.0016359600000000, 0.0015632000000000 ] - [ -0.0004374100000000, 0.0001920100000000, -0.0000849700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002175700000000, -0.0006057900000000, -0.0003552500000000 ] - [ -0.0000143000000000, -0.0002947400000000, -0.0000067000000000 ] - [ 0.0000287700000000, 0.0002435100000000, 0.0003763400000000 ] - [ 0.0000186300000000, 0.0000316100000000, -0.0000335500000000 ] - [ -0.0013386800000000, 0.0030350900000000, 0.0006447300000000 ] - [ -0.0000157800000000, -0.0008132100000000, -0.0000669300000000 ] - [ 0.0000188700000000, 0.0000424500000000, -0.0000805100000000 ] - [ -0.0013013100000000, 0.0004180600000000, 0.0007091100000000 ] - [ 0.0000895800000000, -0.0000141800000000, 0.0001479500000000 ] - [ -0.0005098500000000, -0.0008712000000000, 0.0002221500000000 ] - [ -0.0000819800000000, 0.0009121100000000, -0.0001285200000000 ] - [ -0.0000209500000000, -0.0002498700000000, -0.0000904100000000 ] - [ 0.0000606200000000, 0.0001185100000000, -0.0000770100000000 ] - [ -0.0000334700000000, 0.0003499600000000, 0.0000178800000000 ] - [ 0.0002081600000000, -0.0003013000000000, 0.0000857700000000 ] - [ 0.0000925200000000, -0.0002640400000000, -0.0005089600000000 ] - [ -0.0000058400000000, -0.0001725200000000, 0.0000364400000000 ] - [ -0.0000104700000000, 0.0001755300000000, 0.0000828400000000 ] - [ -0.0001195600000000, -0.0000711500000000, 0.0000918500000000 ] - [ -0.0000779100000000, -0.0001633300000000, 0.0001155000000000 ] - [ 0.0003877700000000, -0.0006765900000000, 0.0013304800000000 ] - [ -0.0000196100000000, -0.0000186100000000, 0.0000230100000000 ] - [ -0.0000064300000000, -0.0002913000000000, 0.0000049400000000 ] - [ -0.0007319700000000, 0.0007651200000000, -0.0000948500000000 ] - [ 0.0000496000000000, -0.0007455000000000, 0.0000041200000000 ] - [ 0.0005844300000000, -0.0000499300000000, -0.0007066800000000 ] - [ 0.0023077700000000, 0.0023758800000000, -0.0033667600000000 ] - [ 0.0023205700000000, -0.0070373000000000, -0.0036855700000000 ] - [ 0.0000586900000000, 0.0007861000000000, 0.0003621900000000 ] - [ -0.0004362400000000, -0.0002304900000000, -0.0007246700000000 ] - [ -0.0000439300000000, -0.0006138300000000, 0.0031361100000000 ] - [ 0.0256633800000000, 0.0222739500000000, 0.0243588200000000 ] - [ 0.0002117600000000, -0.0014045700000000, 0.0003064800000000 ] - [ 0.0000284500000000, -0.0006546000000000, 0.0005835700000000 ] - [ -0.0003447400000000, -0.0010007200000000, -0.0005309600000000 ] - [ 0.0000143800000000, 0.0005377000000000, 0.0001706700000000 ] - [ 0.0000156100000000, 0.0011662000000000, 0.0001396900000000 ] - [ -0.0000066000000000, -0.0002970900000000, 0.0001557800000000 ] - [ 0.0000682700000000, -0.0005926900000000, -0.0002516800000000 ] - [ 0.0000104100000000, 0.0000511700000000, -0.0000596800000000 ] - [ -0.0002393000000000, -0.0014086300000000, 0.0003943700000000 ] - [ 0.0016407000000000, -0.0031066700000000, -0.0027243400000000 ] - [ -0.0000836900000000, -0.0001222300000000, -0.0000582400000000 ] - [ -0.0000114000000000, -0.0004886900000000, 0.0001137900000000 ] - [ 0.0003648000000000, 0.0011674600000000, 0.0001470000000000 ] - [ 0.0019694200000000, -0.0012690500000000, 0.0006592700000000 ] - [ -0.0004282200000000, 0.0006146000000000, -0.0005645100000000 ] - [ -0.0000269600000000, -0.0014803500000000, -0.0003046100000000 ] - [ -0.0034968100000000, -0.0004960200000000, -0.0000153900000000 ] - [ -0.0001239100000000, -0.0014421900000000, 0.0002112200000000 ] - [ -0.0011998400000000, 0.0002194000000000, -0.0005710200000000 ] - [ -0.0005427700000000, -0.0044596900000000, 0.0004641300000000 ] - [ 0.0007603500000000, -0.0001205800000000, -0.0003838000000000 ] - [ -0.0049504100000000, 0.0429831300000000, -0.0328048400000000 ] - [ 0.0040959400000000, -0.0032074900000000, 0.0032545600000000 ] - [ -0.0003225400000000, -0.0010322700000000, -0.0002646200000000 ] - [ -0.0004682600000000, 0.0000095700000000, 0.0009038300000000 ] - [ 0.0009003400000000, 0.0011987200000000, -0.0004550700000000 ] - [ -0.0020079800000000, -0.0049933300000000, -0.0023181300000000 ] - [ -0.0001447400000000, 0.0008264200000000, -0.0000466600000000 ] - [ 0.0024195300000000, -0.0008847700000000, -0.0009662500000000 ] - [ 0.0001536800000000, -0.0007953900000000, -0.0000129300000000 ] - [ 0.0003945100000000, -0.0003320600000000, 0.0007338000000000 ] - [ 0.0006343800000000, 0.0023631600000000, -0.0012315900000000 ] - [ -0.0213246100000000, -0.0751869800000000, 0.0128684800000000 ] - [ 0.0005044900000000, 0.0012077300000000, 0.0001812000000000 ] - [ -0.0001372300000000, -0.0001383900000000, 0.0006231300000000 ] - [ -0.0000722300000000, 0.0003369100000000, -0.0001146300000000 ] - [ -0.0032224500000000, -0.0003224400000000, -0.0025278400000000 ] - [ -0.0011898600000000, 0.0110952200000000, -0.0114056400000000 ] - [ -0.0007702600000000, -0.0048856400000000, 0.0012260000000000 ] - [ -0.0000933300000000, 0.0005077300000000, -0.0002036200000000 ] - [ 0.0000042200000000, 0.0019756600000000, 0.0001695800000000 ] - [ -0.0056783300000000, 0.0033503900000000, 0.0005581400000000 ] - [ -0.0006023600000000, -0.0006933200000000, 0.0002103900000000 ] - [ 0.0008814200000000, 0.0006201400000000, 0.0010024200000000 ] - [ -0.0003887000000000, -0.0006880000000000, -0.0000040500000000 ] - [ -0.0000518700000000, 0.0011986500000000, 0.0000883200000000 ] - [ 0.0001910800000000, -0.0004270800000000, -0.0000959700000000 ] - [ -0.0007659300000000, 0.0013368000000000, -0.0014406800000000 ] - [ -0.0001701400000000, 0.0003211400000000, -0.0000771600000000 ] - [ 0.0000970000000000, 0.0000411000000000, 0.0001884300000000 ] - [ 0.0037896400000000, 0.0023207900000000, -0.0026349900000000 ] - [ -0.0026938000000000, 0.0013424600000000, 0.0013562800000000 ] - [ -0.0000719500000000, -0.0005418500000000, 0.0003007100000000 ] - [ 0.0001384700000000, -0.0000534600000000, 0.0000673000000000 ] - [ -0.0000992400000000, 0.0003085000000000, -0.0001795500000000 ] - [ 0.0001021900000000, 0.0012466500000000, 0.0003106300000000 ] - [ 0.0001403700000000, 0.0000438000000000, -0.0000045800000000 ] - [ 0.0001859500000000, 0.0003956300000000, 0.0000446000000000 ] - [ 0.0001057700000000, 0.0001336600000000, 0.0000688600000000 ] - [ -0.0013053800000000, 0.0000388500000000, -0.0000274800000000 ] - [ -0.0000147900000000, -0.0003644600000000, -0.0000587000000000 ] - [ -0.0001578900000000, 0.0004794100000000, 0.0002674600000000 ] - [ -0.0000467500000000, -0.0002769500000000, -0.0000001900000000 ] - [ -0.0004817800000000, -0.0008888500000000, 0.0000846900000000 ] - [ -0.0008296600000000, 0.0016390500000000, -0.0002904700000000 ] - [ -0.0005627700000000, -0.0024400800000000, 0.0050597100000000 ] - [ 0.0002269000000000, -0.0004830600000000, 0.0000071000000000 ] - [ 0.0000299900000000, 0.0004086200000000, -0.0000186100000000 ] - [ 0.0002550700000000, 0.0000975700000000, 0.0001845800000000 ] - [ 0.0056340500000000, 0.0051449700000000, 0.0025367800000000 ] - [ -0.0001668600000000, -0.0002728000000000, -0.0000497800000000 ] - [ 0.0000856800000000, -0.0013511500000000, -0.0007421200000000 ] - [ -0.0003914800000000, 0.0005259900000000, -0.0007814500000000 ] - [ 0.0000086700000000, 0.0008088300000000, -0.0005829400000000 ] - [ 0.0000771000000000, 0.0005091700000000, 0.0002566800000000 ] - [ 0.0006555000000000, 0.0003916000000000, -0.0009590300000000 ] - [ 0.0000952600000000, 0.0004842700000000, -0.0001556900000000 ] - [ -0.0001053500000000, 0.0000931600000000, -0.0000125700000000 ] - [ 0.0001062800000000, -0.0001789000000000, 0.0001105400000000 ] - [ -0.0001891500000000, 0.0010258200000000, -0.0000738800000000 ] - [ -0.0000047400000000, 0.0001962800000000, -0.0000279900000000 ] - [ 0.0001917600000000, -0.0007766900000000, 0.0002912900000000 ] - [ -0.0002547800000000, 0.0004078300000000, 0.0006671000000000 ] - [ -0.0009169300000000, -0.0012810300000000, -0.0031780600000000 ] - [ -0.0001710800000000, 0.0004454300000000, -0.0000703900000000 ] - [ 0.0000053300000000, 0.0001691400000000, -0.0000092600000000 ] - [ -0.0001196400000000, 0.0003036200000000, -0.0000055200000000 ] - [ 0.0007665600000000, -0.0011687200000000, 0.0000726700000000 ] - [ 0.0000366700000000, -0.0003619900000000, 0.0002390900000000 ] - [ -0.0000474700000000, 0.0000780100000000, 0.0000603400000000 ] - [ 0.0000187700000000, 0.0005388400000000, 0.0000545000000000 ] - [ 0.0013556400000000, 0.0006199400000000, 0.0008597000000000 ] - [ 0.0003603500000000, 0.0005386200000000, -0.0000348300000000 ] - [ -0.0002718500000000, -0.0006063500000000, 0.0000899500000000 ] - [ 0.0001071000000000, 0.0013439300000000, -0.0000971200000000 ] - [ -0.0000938700000000, 0.0000314600000000, -0.0000956800000000 ] - [ -0.0036461300000000, -0.0019603900000000, -0.0043212100000000 ] - [ 0.0009205300000000, 0.0006375200000000, 0.0002902500000000 ] - [ 0.0002342200000000, 0.0000577600000000, -0.0000859700000000 ] - [ -0.0001677000000000, 0.0000309400000000, 0.0001025100000000 ] - [ -0.0000339900000000, 0.0005502300000000, -0.0001031700000000 ] - [ 0.0007177500000000, 0.0012019100000000, 0.0009518500000000 ] - [ -0.0000530300000000, -0.0003836100000000, 0.0000016900000000 ] - [ 0.0000283000000000, -0.0001846800000000, -0.0000594500000000 ] - [ 0.0000794100000000, 0.0000427500000000, -0.0002696800000000 ] - [ 0.0001585300000000, -0.0004111700000000, 0.0003460500000000 ] - [ -0.0009537600000000, 0.0000390500000000, 0.0006238200000000 ] - [ -0.0001136600000000, 0.0001339200000000, -0.0001615100000000 ] - [ 0.0000912700000000, 0.0007595200000000, -0.0001566000000000 ] - [ -0.0000865100000000, -0.0000314300000000, 0.0002341100000000 ] - [ -0.0003486400000000, 0.0033020600000000, -0.0006132700000000 ] - [ 0.0001825300000000, 0.0003968400000000, 0.0000123000000000 ] - [ -0.0000621700000000, -0.0002588200000000, -0.0001802900000000 ] - [ 0.0000302800000000, 0.0002181700000000, 0.0000537700000000 ] - [ -0.0002013800000000, 0.0009172300000000, -0.0000327700000000 ] - [ 0.0000714800000000, -0.0004015000000000, -0.0002743900000000 ] - [ 0.0001344100000000, 0.0001618500000000, 0.0011431500000000 ] - [ 0.0002988200000000, 0.0004316500000000, 0.0000705900000000 ] - [ 0.0000134500000000, 0.0005225600000000, 0.0001692600000000 ] - [ 0.0000107200000000, 0.0003772900000000, 0.0000832600000000 ] - [ -0.0003910600000000, 0.0003481500000000, -0.0007692900000000 ] - [ -0.0000314100000000, -0.0002694500000000, 0.0000479900000000 ] - [ 0.0042941100000000, 0.0033381300000000, 0.0136656900000000 ] - [ 0.0006509400000000, -0.0002632900000000, -0.0006779400000000 ] - [ -0.0011965700000000, -0.0005173400000000, -0.0000875200000000 ] - [ -0.0004761300000000, 0.0001347500000000, -0.0000438500000000 ] - [ 0.0004745400000000, 0.0010472100000000, -0.0005686800000000 ] - [ 0.0000550800000000, -0.0002743900000000, -0.0000345400000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002186400000000, 0.0006057600000000, 0.0003577100000000 ] - [ 0.0000146100000000, 0.0002946900000000, 0.0000071100000000 ] - [ -0.0000283800000000, -0.0002432500000000, -0.0003784000000000 ] - [ -0.0000190500000000, -0.0000315800000000, 0.0000338500000000 ] - [ 0.0013328200000000, -0.0030494900000000, -0.0006355500000000 ] - [ 0.0000155500000000, 0.0008135700000000, 0.0000659100000000 ] - [ -0.0000194800000000, -0.0000433100000000, 0.0000792400000000 ] - [ 0.0012980700000000, -0.0004090500000000, -0.0007053000000000 ] - [ -0.0000901400000000, 0.0000136600000000, -0.0001477000000000 ] - [ 0.0004602300000000, 0.0005462900000000, -0.0002609100000000 ] - [ 0.0000811900000000, -0.0009120000000000, 0.0001296700000000 ] - [ 0.0000192700000000, 0.0002511000000000, 0.0000888400000000 ] - [ -0.0000600300000000, -0.0001175600000000, 0.0000764100000000 ] - [ 0.0000324600000000, -0.0003464600000000, -0.0000244500000000 ] - [ -0.0002063400000000, 0.0003023900000000, -0.0000856800000000 ] - [ -0.0000935400000000, 0.0002641700000000, 0.0005063300000000 ] - [ 0.0000054000000000, 0.0001730800000000, -0.0000356700000000 ] - [ 0.0000102600000000, -0.0001753900000000, -0.0000835600000000 ] - [ 0.0001189700000000, 0.0000737600000000, -0.0000912000000000 ] - [ 0.0000785800000000, 0.0001636300000000, -0.0001158200000000 ] - [ -0.0003859200000000, 0.0006780000000000, -0.0013261500000000 ] - [ 0.0000204800000000, 0.0000189200000000, -0.0000231800000000 ] - [ 0.0000068200000000, 0.0002899400000000, -0.0000043300000000 ] - [ 0.0007301800000000, -0.0007672600000000, 0.0000945800000000 ] - [ -0.0000514300000000, 0.0007437500000000, -0.0000031300000000 ] - [ -0.0005857600000000, 0.0000475600000000, 0.0007091400000000 ] - [ -0.0022787000000000, -0.0024079300000000, 0.0033855300000000 ] - [ -0.0023091600000000, 0.0069977500000000, 0.0036698000000000 ] - [ -0.0000581200000000, -0.0007860500000000, -0.0003630800000000 ] - [ 0.0004367200000000, 0.0002323600000000, 0.0007234700000000 ] - [ 0.0000478800000000, 0.0006179200000000, -0.0031449400000000 ] - [ -0.0254974500000000, -0.0227877700000000, -0.0240861000000000 ] - [ -0.0002137200000000, 0.0014061500000000, -0.0003053600000000 ] - [ -0.0000284200000000, 0.0006528200000000, -0.0005873700000000 ] - [ 0.0003472100000000, 0.0009999800000000, 0.0005340900000000 ] - [ -0.0000090900000000, -0.0005359500000000, -0.0001740000000000 ] - [ -0.0000164000000000, -0.0011649500000000, -0.0001371200000000 ] - [ 0.0000078200000000, 0.0003004300000000, -0.0001569700000000 ] - [ -0.0000669800000000, 0.0005923800000000, 0.0002490600000000 ] - [ -0.0000104500000000, -0.0000526100000000, 0.0000571700000000 ] - [ 0.0002363400000000, 0.0014074200000000, -0.0003935100000000 ] - [ -0.0016386700000000, 0.0030897900000000, 0.0027190300000000 ] - [ 0.0000822500000000, 0.0001244600000000, 0.0000587800000000 ] - [ 0.0000120100000000, 0.0004883700000000, -0.0001138700000000 ] - [ -0.0003687300000000, -0.0011665300000000, -0.0001498800000000 ] - [ -0.0019808300000000, 0.0012866400000000, -0.0006611900000000 ] - [ 0.0004297200000000, -0.0006139400000000, 0.0005625600000000 ] - [ 0.0000306100000000, 0.0014802200000000, 0.0003041200000000 ] - [ 0.0035004600000000, 0.0004928300000000, 0.0000147500000000 ] - [ 0.0001252900000000, 0.0014411200000000, -0.0002149900000000 ] - [ 0.0011991800000000, -0.0002222600000000, 0.0005677000000000 ] - [ 0.0005410000000000, 0.0044515600000000, -0.0004597800000000 ] - [ -0.0007584300000000, 0.0001104300000000, 0.0003757300000000 ] - [ 0.0048160500000000, -0.0432661100000000, 0.0324111400000000 ] - [ -0.0041066300000000, 0.0032107400000000, -0.0032576000000000 ] - [ 0.0003216000000000, 0.0010315800000000, 0.0002675800000000 ] - [ 0.0004629500000000, 0.0000000200000000, -0.0009018600000000 ] - [ -0.0009021600000000, -0.0011936900000000, 0.0004618000000000 ] - [ 0.0019989700000000, 0.0050027200000000, 0.0023125000000000 ] - [ 0.0001440300000000, -0.0008299200000000, 0.0000414800000000 ] - [ -0.0024010400000000, 0.0008848400000000, 0.0009710600000000 ] - [ -0.0001541600000000, 0.0007980500000000, 0.0000094200000000 ] - [ -0.0003927300000000, 0.0003370800000000, -0.0007375200000000 ] - [ -0.0006406900000000, -0.0023707400000000, 0.0012329500000000 ] - [ 0.0212570400000000, 0.0761677400000000, -0.0125473800000000 ] - [ -0.0005438900000000, -0.0012747300000000, -0.0001761200000000 ] - [ 0.0001367000000000, 0.0001144200000000, -0.0006776700000000 ] - [ 0.0001091800000000, -0.0003351100000000, 0.0001854100000000 ] - [ 0.0032884100000000, 0.0002597800000000, 0.0025399300000000 ] - [ 0.0012134500000000, -0.0108891000000000, 0.0111329400000000 ] - [ 0.0007117200000000, 0.0049120200000000, -0.0011789000000000 ] - [ 0.0001321000000000, -0.0005757000000000, 0.0001985300000000 ] - [ -0.0000022500000000, -0.0020264100000000, -0.0001456500000000 ] - [ 0.0057269200000000, -0.0034070000000000, -0.0005162900000000 ] - [ 0.0006440800000000, 0.0007527300000000, -0.0002020300000000 ] - [ -0.0009406400000000, -0.0006194600000000, -0.0010323800000000 ] - [ 0.0004461800000000, 0.0007245700000000, -0.0000009900000000 ] - [ 0.0000101300000000, -0.0012573500000000, -0.0000955200000000 ] - [ -0.0002292100000000, 0.0004813500000000, 0.0001013700000000 ] - [ 0.0008297500000000, -0.0013431700000000, 0.0014163200000000 ] - [ 0.0002300100000000, -0.0003551700000000, 0.0000802900000000 ] - [ -0.0000987600000000, -0.0000131700000000, -0.0001311400000000 ] - [ -0.0038629000000000, -0.0023293800000000, 0.0026245300000000 ] - [ 0.0026229400000000, -0.0013356700000000, -0.0013173700000000 ] - [ 0.0000746400000000, 0.0006026300000000, -0.0003327000000000 ] - [ -0.0000769700000000, 0.0000536300000000, -0.0000345900000000 ] - [ 0.0000594300000000, -0.0002993800000000, 0.0001171400000000 ] - [ -0.0000635600000000, -0.0012413400000000, -0.0003711600000000 ] - [ -0.0000877600000000, -0.0000456800000000, 0.0000364700000000 ] - [ -0.0002448600000000, -0.0004251800000000, -0.0000469100000000 ] - [ -0.0000552700000000, -0.0001300500000000, -0.0001035600000000 ] - [ 0.0012504100000000, -0.0000349500000000, 0.0000562000000000 ] - [ -0.0000283400000000, 0.0003549200000000, 0.0001218700000000 ] - [ 0.0001555600000000, -0.0005370000000000, -0.0002999300000000 ] - [ 0.0000397300000000, 0.0003308500000000, -0.0000276400000000 ] - [ 0.0005262500000000, 0.0009186900000000, -0.0000874100000000 ] - [ 0.0007912000000000, -0.0015729200000000, 0.0002867000000000 ] - [ 0.0005298500000000, 0.0024589400000000, -0.0049939800000000 ] - [ -0.0001800300000000, 0.0004519600000000, -0.0000087900000000 ] - [ 0.0000102300000000, -0.0004116700000000, -0.0000527500000000 ] - [ -0.0002548800000000, -0.0000666800000000, -0.0002438100000000 ] - [ -0.0055567000000000, -0.0050746400000000, -0.0025320300000000 ] - [ 0.0002037500000000, 0.0002673000000000, 0.0001125400000000 ] - [ -0.0000862400000000, 0.0014121700000000, 0.0007749400000000 ] - [ 0.0003973200000000, -0.0004915000000000, 0.0007266000000000 ] - [ -0.0000095100000000, -0.0008653600000000, 0.0006134900000000 ] - [ -0.0000758700000000, -0.0004503900000000, -0.0002269900000000 ] - [ -0.0006551200000000, -0.0004251500000000, 0.0008937300000000 ] - [ -0.0001464900000000, -0.0005195500000000, 0.0001515300000000 ] - [ 0.0000991400000000, -0.0000570100000000, 0.0000716600000000 ] - [ -0.0001021700000000, 0.0001462300000000, -0.0000490200000000 ] - [ 0.0001339900000000, -0.0009923300000000, 0.0000737800000000 ] - [ -0.0000271800000000, -0.0001990400000000, -0.0000331900000000 ] - [ -0.0002227400000000, 0.0007179300000000, -0.0002910700000000 ] - [ 0.0002595000000000, -0.0004357400000000, -0.0007174200000000 ] - [ 0.0009581100000000, 0.0012715500000000, 0.0032656900000000 ] - [ 0.0002047400000000, -0.0005071900000000, 0.0000714000000000 ] - [ -0.0000050400000000, -0.0002282800000000, -0.0000217600000000 ] - [ 0.0000582600000000, -0.0002689900000000, 0.0000034500000000 ] - [ -0.0007238500000000, 0.0011075100000000, -0.0000820300000000 ] - [ -0.0000329000000000, 0.0003083300000000, -0.0002085700000000 ] - [ 0.0000461200000000, -0.0001095200000000, 0.0000020600000000 ] - [ 0.0000223500000000, -0.0004719100000000, -0.0000463900000000 ] - [ -0.0014084400000000, -0.0006208100000000, -0.0008917800000000 ] - [ -0.0002982100000000, -0.0005049400000000, 0.0000341600000000 ] - [ 0.0002348100000000, 0.0005515900000000, -0.0000888500000000 ] - [ -0.0001446400000000, -0.0012842300000000, 0.0001037100000000 ] - [ 0.0001534900000000, -0.0000287100000000, 0.0000698300000000 ] - [ 0.0036746400000000, 0.0018890700000000, 0.0043283100000000 ] - [ -0.0009168800000000, -0.0006117000000000, -0.0002384700000000 ] - [ -0.0002902500000000, -0.0000593300000000, 0.0000583900000000 ] - [ 0.0001122700000000, -0.0000305500000000, -0.0000706200000000 ] - [ 0.0000381100000000, -0.0004862800000000, 0.0000681400000000 ] - [ -0.0006512700000000, -0.0011959700000000, -0.0009138800000000 ] - [ 0.0000108500000000, 0.0003914200000000, -0.0000719800000000 ] - [ 0.0000087800000000, 0.0001927300000000, 0.0000028100000000 ] - [ -0.0000099700000000, -0.0000465700000000, 0.0003086700000000 ] - [ -0.0002155500000000, 0.0003837400000000, -0.0003460500000000 ] - [ 0.0010092100000000, -0.0000338900000000, -0.0006498700000000 ] - [ 0.0000427000000000, -0.0001329000000000, 0.0002000700000000 ] - [ -0.0001308600000000, -0.0007640900000000, 0.0002188500000000 ] - [ 0.0000857800000000, -0.0000382900000000, -0.0002731900000000 ] - [ 0.0003445900000000, -0.0032335000000000, 0.0005798400000000 ] - [ -0.0001264500000000, -0.0003614000000000, -0.0000068700000000 ] - [ 0.0000343800000000, 0.0003178600000000, 0.0001826900000000 ] - [ -0.0000627800000000, -0.0002170200000000, 0.0000089300000000 ] - [ 0.0002508300000000, -0.0009442200000000, 0.0000299700000000 ] - [ -0.0000402900000000, 0.0004010700000000, 0.0002181700000000 ] - [ -0.0001383100000000, -0.0001298700000000, -0.0011931800000000 ] - [ -0.0002652800000000, -0.0003695300000000, -0.0000688600000000 ] - [ 0.0000241500000000, -0.0005284800000000, -0.0001065300000000 ] - [ -0.0000110600000000, -0.0003199200000000, -0.0000556700000000 ] - [ 0.0003919700000000, -0.0003191800000000, 0.0007102300000000 ] - [ 0.0000295200000000, 0.0002136200000000, -0.0000236700000000 ] - [ -0.0043553400000000, -0.0033390400000000, -0.0137313800000000 ] - [ -0.0006597900000000, 0.0002340000000000, 0.0006235300000000 ] - [ 0.0011478200000000, 0.0004822000000000, 0.0000824400000000 ] - [ 0.0004692700000000, -0.0001066700000000, 0.0000942300000000 ] - [ -0.0004700700000000, -0.0010801600000000, 0.0006265100000000 ] - [ -0.0001075000000000, 0.0003134800000000, 0.0000435400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002878300000000, -0.0001014300000000, 0.0005227400000000 ] - [ 0.0000040200000000, 0.0000827800000000, 0.0001828600000000 ] - [ -0.0006427800000000, 0.0003868900000000, -0.0016886300000000 ] - [ 0.0000713300000000, -0.0001589200000000, 0.0000054200000000 ] - [ 0.0001596100000000, 0.0004408900000000, 0.0048965400000000 ] - [ 0.0001278400000000, 0.0003547100000000, 0.0003898700000000 ] - [ 0.0001395600000000, 0.0002393000000000, -0.0012220000000000 ] - [ 0.0017281000000000, 0.0013622100000000, 0.0013658100000000 ] - [ -0.0003152400000000, 0.0001434900000000, -0.0001066700000000 ] - [ 0.0008967500000000, 0.0005771800000000, 0.0043721800000000 ] - [ -0.0016015100000000, -0.0003217800000000, 0.0007113900000000 ] - [ -0.0000888200000000, -0.0001660200000000, -0.0003248600000000 ] - [ 0.0005215100000000, -0.0003007100000000, -0.0003442600000000 ] - [ 0.0000759700000000, 0.0004463500000000, -0.0028543900000000 ] - [ -0.0002414100000000, 0.0002241000000000, 0.0001457400000000 ] - [ 0.0004001700000000, -0.0016941500000000, 0.0001654000000000 ] - [ 0.0000744800000000, -0.0000290100000000, -0.0001866500000000 ] - [ -0.0002198600000000, 0.0000298600000000, -0.0005412400000000 ] - [ -0.0003825800000000, 0.0000734800000000, 0.0004219500000000 ] - [ 0.0001251000000000, 0.0000949800000000, -0.0003727400000000 ] - [ -0.0001723500000000, 0.0011033900000000, -0.0012405000000000 ] - [ -0.0000774700000000, -0.0000332700000000, -0.0003346600000000 ] - [ -0.0000081100000000, -0.0002992900000000, -0.0003574400000000 ] - [ -0.0018197000000000, -0.0007827200000000, 0.0005404200000000 ] - [ -0.0000149200000000, -0.0001922100000000, -0.0011865400000000 ] - [ -0.0010064500000000, -0.0000801100000000, 0.0017784300000000 ] - [ 0.0077861400000000, -0.0071219600000000, 0.0062126200000000 ] - [ -0.0011436500000000, 0.0036140400000000, 0.0077300400000000 ] - [ 0.0013812200000000, 0.0013734200000000, -0.0019822200000000 ] - [ -0.0009849100000000, -0.0005841900000000, -0.0004056600000000 ] - [ 0.0014333500000000, 0.0037927200000000, -0.0022005400000000 ] - [ 0.0448801500000000, 0.0198824700000000, 0.0549054900000000 ] - [ -0.0006480600000000, 0.0003282600000000, 0.0004003700000000 ] - [ 0.0003414400000000, 0.0007113700000000, -0.0020844900000000 ] - [ -0.0006521400000000, -0.0003082100000000, 0.0012406700000000 ] - [ 0.0009244500000000, 0.0003961000000000, -0.0016128700000000 ] - [ 0.0002807800000000, -0.0006536000000000, 0.0012534500000000 ] - [ -0.0006648000000000, -0.0017130900000000, -0.0027660200000000 ] - [ 0.0003113800000000, 0.0000813200000000, -0.0004689800000000 ] - [ -0.0001411600000000, 0.0001710900000000, -0.0012089600000000 ] - [ 0.0012025400000000, -0.0001541200000000, 0.0012014400000000 ] - [ 0.0037666400000000, -0.0080301200000000, -0.0054759900000000 ] - [ -0.0000887200000000, 0.0005407900000000, -0.0000628500000000 ] - [ -0.0005287000000000, -0.0002144600000000, -0.0003804300000000 ] - [ -0.0011469200000000, -0.0003128800000000, -0.0051517500000000 ] - [ -0.0051054600000000, 0.0049231100000000, -0.0014986800000000 ] - [ -0.0023740500000000, -0.0016284400000000, -0.0016896700000000 ] - [ -0.0003162500000000, 0.0004471000000000, 0.0012442500000000 ] - [ 0.0036967900000000, 0.0012664200000000, 0.0034776700000000 ] - [ 0.0002498800000000, 0.0006741600000000, -0.0013175900000000 ] - [ -0.0029358400000000, -0.0005409100000000, -0.0029980300000000 ] - [ 0.0001622000000000, -0.0005153100000000, 0.0012912100000000 ] - [ 0.0021159800000000, -0.0018109700000000, -0.0036887800000000 ] - [ 0.0178718400000000, -0.0280035200000000, 0.1156150400000000 ] - [ -0.0046854400000000, 0.0113994600000000, 0.0068270100000000 ] - [ -0.0005302200000000, 0.0002281300000000, 0.0008838500000000 ] - [ -0.0000162000000000, 0.0007152500000000, -0.0026156000000000 ] - [ -0.0007276200000000, -0.0004138800000000, 0.0016107300000000 ] - [ -0.0002817900000000, -0.0077900800000000, 0.0006346900000000 ] - [ -0.0009888900000000, 0.0001858500000000, -0.0014855000000000 ] - [ 0.0005686300000000, 0.0000965100000000, 0.0028252000000000 ] - [ -0.0006336000000000, -0.0000394100000000, -0.0008674100000000 ] - [ -0.0002052500000000, 0.0011189700000000, -0.0026975800000000 ] - [ 0.0046856000000000, 0.0051975400000000, -0.0167008600000000 ] - [ -0.0854601700000000, 0.0105973000000000, -0.2455293000000000 ] - [ 0.0000628500000000, 0.0004167000000000, -0.0002833100000000 ] - [ -0.0011619200000000, 0.0015036400000000, 0.0004989700000000 ] - [ 0.0002774600000000, -0.0001470400000000, 0.0001379100000000 ] - [ 0.0125969800000000, -0.0095204800000000, 0.0051206000000000 ] - [ 0.0007536100000000, -0.0098367400000000, -0.0013410100000000 ] - [ -0.0097395600000000, 0.0003724600000000, 0.0108734300000000 ] - [ -0.0000915600000000, 0.0000956400000000, 0.0005348300000000 ] - [ -0.0004103500000000, 0.0029633100000000, -0.0010272100000000 ] - [ -0.0005652300000000, 0.0011566400000000, -0.0062688300000000 ] - [ -0.0003386100000000, 0.0007115100000000, -0.0007194000000000 ] - [ 0.0019249800000000, 0.0013758800000000, 0.0025333300000000 ] - [ -0.0029760800000000, -0.0013859800000000, 0.0019946800000000 ] - [ -0.0001395500000000, -0.0002133200000000, -0.0005795200000000 ] - [ -0.0005209500000000, -0.0012071700000000, 0.0013167500000000 ] - [ 0.0003680100000000, -0.0026615700000000, -0.0002430300000000 ] - [ 0.0003435600000000, -0.0002776900000000, 0.0004828000000000 ] - [ 0.0001621800000000, 0.0006299300000000, 0.0017772200000000 ] - [ -0.0053960100000000, -0.0038196600000000, 0.0001523500000000 ] - [ -0.0003632300000000, 0.0007861800000000, -0.0019684100000000 ] - [ 0.0001658700000000, 0.0009624400000000, -0.0008939800000000 ] - [ 0.0005788900000000, 0.0001160800000000, 0.0007056700000000 ] - [ 0.0002252200000000, 0.0001537100000000, 0.0012886100000000 ] - [ 0.0003061800000000, -0.0003350900000000, -0.0017020800000000 ] - [ 0.0003797700000000, -0.0000465600000000, -0.0004389400000000 ] - [ 0.0003545100000000, 0.0000614700000000, -0.0002997000000000 ] - [ 0.0007028900000000, 0.0000804700000000, -0.0006489600000000 ] - [ 0.0021760800000000, -0.0009775000000000, -0.0018890000000000 ] - [ 0.0004250600000000, 0.0000886200000000, -0.0002252000000000 ] - [ 0.0001147100000000, -0.0002051800000000, -0.0005919600000000 ] - [ 0.0002066100000000, -0.0003488200000000, 0.0006824400000000 ] - [ -0.0019884300000000, -0.0002617200000000, -0.0013689900000000 ] - [ 0.0002876600000000, -0.0004835600000000, -0.0007542100000000 ] - [ -0.0043286100000000, 0.0051055800000000, 0.0272195800000000 ] - [ 0.0015344200000000, 0.0000552000000000, 0.0008298900000000 ] - [ 0.0004165800000000, 0.0000100500000000, -0.0007209400000000 ] - [ 0.0006874600000000, 0.0005046900000000, -0.0002518500000000 ] - [ 0.0062636900000000, 0.0094520200000000, -0.0003107600000000 ] - [ 0.0002856600000000, 0.0000778000000000, 0.0005544400000000 ] - [ -0.0004995900000000, -0.0019916200000000, 0.0020970500000000 ] - [ 0.0007464100000000, -0.0023822600000000, 0.0018043300000000 ] - [ -0.0002052300000000, -0.0015428900000000, 0.0010163600000000 ] - [ 0.0001954400000000, 0.0003329400000000, 0.0003242000000000 ] - [ -0.0006521300000000, -0.0005961500000000, 0.0004559200000000 ] - [ -0.0002092700000000, -0.0003035500000000, 0.0005002400000000 ] - [ -0.0000868800000000, 0.0005139300000000, 0.0021525000000000 ] - [ -0.0000375300000000, -0.0007413000000000, 0.0021480500000000 ] - [ -0.0009562800000000, 0.0004352900000000, -0.0005692700000000 ] - [ 0.0003210300000000, -0.0000042800000000, 0.0006347700000000 ] - [ 0.0011249100000000, 0.0004852600000000, 0.0016056800000000 ] - [ -0.0002115900000000, 0.0001441400000000, -0.0002557800000000 ] - [ 0.0029183400000000, -0.0032049100000000, 0.0102946300000000 ] - [ 0.0002387500000000, -0.0003507600000000, 0.0004048800000000 ] - [ 0.0000941600000000, -0.0000012200000000, 0.0004051300000000 ] - [ 0.0000053800000000, -0.0000310500000000, 0.0001931700000000 ] - [ -0.0007508000000000, 0.0005269800000000, -0.0011414400000000 ] - [ 0.0003330900000000, 0.0001276200000000, 0.0003094000000000 ] - [ -0.0000334300000000, -0.0002594600000000, 0.0008196200000000 ] - [ -0.0001308400000000, 0.0006884200000000, 0.0005107800000000 ] - [ 0.0019164600000000, 0.0009017000000000, 0.0006353100000000 ] - [ -0.0001275700000000, 0.0000530100000000, -0.0003315700000000 ] - [ -0.0005302300000000, -0.0002147200000000, 0.0012209500000000 ] - [ -0.0002839800000000, -0.0012205000000000, -0.0004487600000000 ] - [ 0.0003258900000000, -0.0001387900000000, 0.0003658700000000 ] - [ 0.0101444600000000, -0.0077028200000000, 0.0033578500000000 ] - [ 0.0002688600000000, -0.0002177400000000, -0.0023843400000000 ] - [ -0.0001361500000000, -0.0002628200000000, 0.0003914300000000 ] - [ -0.0003371400000000, 0.0001173000000000, 0.0007073800000000 ] - [ -0.0000776900000000, 0.0006349000000000, 0.0003877600000000 ] - [ -0.0017840200000000, 0.0006838500000000, -0.0019402500000000 ] - [ -0.0002377000000000, -0.0000328200000000, -0.0015550200000000 ] - [ -0.0002999800000000, 0.0000373700000000, 0.0013502300000000 ] - [ 0.0003910100000000, -0.0001172300000000, 0.0013551700000000 ] - [ 0.0023006800000000, 0.0003092400000000, 0.0032686400000000 ] - [ -0.0021772900000000, 0.0012744700000000, 0.0024443600000000 ] - [ -0.0007131400000000, 0.0000825500000000, 0.0013380700000000 ] - [ -0.0002681200000000, 0.0001789500000000, 0.0007509400000000 ] - [ -0.0011784900000000, 0.0030674500000000, 0.0042549500000000 ] - [ 0.0001813500000000, -0.0022801500000000, -0.0003013500000000 ] - [ -0.0003004100000000, -0.0001682300000000, 0.0003522200000000 ] - [ 0.0003273000000000, -0.0004155100000000, 0.0012374900000000 ] - [ 0.0001426100000000, 0.0000269700000000, -0.0000476700000000 ] - [ 0.0006073400000000, -0.0001569500000000, -0.0002420100000000 ] - [ -0.0010474900000000, -0.0002502100000000, 0.0039235300000000 ] - [ 0.0006499300000000, 0.0013321000000000, 0.0004866900000000 ] - [ 0.0005229100000000, 0.0003471700000000, 0.0004715900000000 ] - [ -0.0002201600000000, -0.0001447900000000, -0.0003602100000000 ] - [ 0.0001527600000000, -0.0003038900000000, -0.0002081400000000 ] - [ 0.0007534100000000, -0.0013502800000000, 0.0018174100000000 ] - [ 0.0002258500000000, -0.0006035000000000, -0.0001363700000000 ] - [ 0.0035804100000000, 0.0100666100000000, 0.0159622500000000 ] - [ -0.0009319100000000, -0.0001961800000000, 0.0004498300000000 ] - [ 0.0030647200000000, 0.0005208100000000, 0.0000017500000000 ] - [ 0.0005934300000000, -0.0015213400000000, -0.0020950400000000 ] - [ -0.0000705100000000, 0.0014068100000000, -0.0020893800000000 ] - [ -0.0006323600000000, 0.0001539600000000, 0.0005198500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002889700000000, 0.0000999200000000, -0.0005289300000000 ] - [ -0.0000038800000000, -0.0000826600000000, -0.0001828400000000 ] - [ 0.0006421200000000, -0.0003880100000000, 0.0016969100000000 ] - [ -0.0000719100000000, 0.0001602000000000, -0.0000061000000000 ] - [ -0.0003447600000000, -0.0003863800000000, -0.0048050200000000 ] - [ -0.0001295900000000, -0.0003545300000000, -0.0003894700000000 ] - [ -0.0001398900000000, -0.0002382300000000, 0.0012271800000000 ] - [ -0.0017281500000000, -0.0013696900000000, -0.0013846000000000 ] - [ 0.0003161700000000, -0.0001430900000000, 0.0001081600000000 ] - [ -0.0009052600000000, -0.0005945300000000, -0.0043875300000000 ] - [ 0.0016136400000000, 0.0003180700000000, -0.0007108400000000 ] - [ 0.0000881100000000, 0.0001675900000000, 0.0003277800000000 ] - [ -0.0005206500000000, 0.0003003100000000, 0.0003464300000000 ] - [ -0.0000763900000000, -0.0004502200000000, 0.0028669500000000 ] - [ 0.0002414400000000, -0.0002246300000000, -0.0001473300000000 ] - [ -0.0004035900000000, 0.0016970600000000, -0.0001608700000000 ] - [ -0.0000751800000000, 0.0000298800000000, 0.0001873900000000 ] - [ 0.0002215700000000, -0.0000312200000000, 0.0005424100000000 ] - [ 0.0003863400000000, -0.0000731400000000, -0.0004246400000000 ] - [ -0.0001248500000000, -0.0000943700000000, 0.0003751500000000 ] - [ 0.0001700500000000, -0.0011060800000000, 0.0012375400000000 ] - [ 0.0000788300000000, 0.0000324600000000, 0.0003363800000000 ] - [ 0.0000084600000000, 0.0003014900000000, 0.0003584300000000 ] - [ 0.0018301800000000, 0.0007833500000000, -0.0005484700000000 ] - [ 0.0000146400000000, 0.0001970700000000, 0.0011896400000000 ] - [ 0.0010148100000000, 0.0000800100000000, -0.0017860300000000 ] - [ -0.0078098700000000, 0.0071798300000000, -0.0063187200000000 ] - [ 0.0011445000000000, -0.0035981000000000, -0.0077563500000000 ] - [ -0.0013775400000000, -0.0013725500000000, 0.0019886400000000 ] - [ 0.0009958200000000, 0.0005893400000000, 0.0004169500000000 ] - [ -0.0014271800000000, -0.0037750400000000, 0.0022071900000000 ] - [ -0.0420379500000000, -0.0185303900000000, -0.0525943500000000 ] - [ 0.0006555800000000, -0.0003270900000000, -0.0003998600000000 ] - [ -0.0003458200000000, -0.0007113300000000, 0.0020948700000000 ] - [ 0.0006564100000000, 0.0003151400000000, -0.0012511200000000 ] - [ -0.0009344200000000, -0.0004007500000000, 0.0016188800000000 ] - [ -0.0002801700000000, 0.0006556400000000, -0.0012559200000000 ] - [ 0.0006638800000000, 0.0017108800000000, 0.0027699100000000 ] - [ -0.0003119500000000, -0.0000818700000000, 0.0004737300000000 ] - [ 0.0001420100000000, -0.0001716100000000, 0.0012159200000000 ] - [ -0.0012101800000000, 0.0001612900000000, -0.0012123200000000 ] - [ -0.0038117300000000, 0.0080961000000000, 0.0055189900000000 ] - [ 0.0000895200000000, -0.0005418800000000, 0.0000613000000000 ] - [ 0.0005339600000000, 0.0002167000000000, 0.0003809900000000 ] - [ 0.0011533900000000, 0.0003049700000000, 0.0051728800000000 ] - [ 0.0051203600000000, -0.0049420900000000, 0.0015160800000000 ] - [ 0.0023731100000000, 0.0016202000000000, 0.0017078600000000 ] - [ 0.0003162700000000, -0.0004455300000000, -0.0012440800000000 ] - [ -0.0037133800000000, -0.0012774900000000, -0.0034818200000000 ] - [ -0.0002491700000000, -0.0006752900000000, 0.0013252200000000 ] - [ 0.0029584100000000, 0.0005490400000000, 0.0030157300000000 ] - [ -0.0001616800000000, 0.0005315000000000, -0.0013063700000000 ] - [ -0.0021332500000000, 0.0018272900000000, 0.0037032700000000 ] - [ -0.0199005000000000, 0.0307991500000000, -0.1237313100000000 ] - [ 0.0047076400000000, -0.0114393000000000, -0.0067909600000000 ] - [ 0.0005370700000000, -0.0002275300000000, -0.0008890200000000 ] - [ 0.0000098200000000, -0.0007267500000000, 0.0026191800000000 ] - [ 0.0007281100000000, 0.0004108000000000, -0.0016188300000000 ] - [ 0.0002871000000000, 0.0078891600000000, -0.0006119800000000 ] - [ 0.0009946100000000, -0.0001933500000000, 0.0014973100000000 ] - [ -0.0005763800000000, -0.0000983500000000, -0.0028285700000000 ] - [ 0.0006370000000000, 0.0000450100000000, 0.0008738000000000 ] - [ 0.0002120600000000, -0.0011264300000000, 0.0026994100000000 ] - [ -0.0047026100000000, -0.0052096500000000, 0.0167428700000000 ] - [ 0.0848790000000000, -0.0148505200000000, 0.2514370900000000 ] - [ -0.0000924500000000, -0.0004793400000000, 0.0002806400000000 ] - [ 0.0011698800000000, -0.0015400000000000, -0.0005439700000000 ] - [ -0.0002572100000000, 0.0001442500000000, -0.0000844300000000 ] - [ -0.0124677500000000, 0.0094408800000000, -0.0051028700000000 ] - [ -0.0007331700000000, 0.0099038900000000, 0.0014103800000000 ] - [ 0.0099926300000000, -0.0003517700000000, -0.0111102500000000 ] - [ 0.0001147000000000, -0.0001488700000000, -0.0005311100000000 ] - [ 0.0004163300000000, -0.0030364500000000, 0.0010586800000000 ] - [ 0.0005145700000000, -0.0011336100000000, 0.0063406000000000 ] - [ 0.0003670000000000, -0.0006606600000000, 0.0007183400000000 ] - [ -0.0019890200000000, -0.0013897500000000, -0.0025782200000000 ] - [ 0.0030150400000000, 0.0014036800000000, -0.0019967300000000 ] - [ 0.0001119200000000, 0.0001580700000000, 0.0005817000000000 ] - [ 0.0004951300000000, 0.0012751700000000, -0.0013224600000000 ] - [ -0.0003052500000000, 0.0026614500000000, 0.0002091300000000 ] - [ -0.0002838000000000, 0.0002452400000000, -0.0004840400000000 ] - [ -0.0001663100000000, -0.0006084400000000, -0.0017374300000000 ] - [ 0.0053311100000000, 0.0038187500000000, -0.0002013000000000 ] - [ 0.0003167300000000, -0.0007953200000000, 0.0020005100000000 ] - [ -0.0001706400000000, -0.0009153700000000, 0.0008764700000000 ] - [ -0.0005236800000000, -0.0001153800000000, -0.0006785600000000 ] - [ -0.0002467000000000, -0.0001572100000000, -0.0013434600000000 ] - [ -0.0002791700000000, 0.0003366800000000, 0.0016551000000000 ] - [ -0.0003365800000000, 0.0000505200000000, 0.0004610100000000 ] - [ -0.0004133100000000, -0.0000893900000000, 0.0002996500000000 ] - [ -0.0006610200000000, -0.0000840500000000, 0.0006280000000000 ] - [ -0.0022315600000000, 0.0009773400000000, 0.0019051700000000 ] - [ -0.0004504200000000, -0.0000850100000000, 0.0002720600000000 ] - [ -0.0001144400000000, 0.0001557300000000, 0.0005721100000000 ] - [ -0.0002109500000000, 0.0004073500000000, -0.0007156700000000 ] - [ 0.0020474600000000, 0.0002870600000000, 0.0013808800000000 ] - [ -0.0003180200000000, 0.0005436800000000, 0.0007521600000000 ] - [ 0.0042632500000000, -0.0049552900000000, -0.0269301000000000 ] - [ -0.0014943300000000, -0.0000751100000000, -0.0008328300000000 ] - [ -0.0003932700000000, -0.0000111300000000, 0.0006676700000000 ] - [ -0.0006925600000000, -0.0004841600000000, 0.0002005500000000 ] - [ -0.0062806000000000, -0.0095097500000000, 0.0002743200000000 ] - [ -0.0002554400000000, -0.0000772000000000, -0.0004931000000000 ] - [ 0.0005012000000000, 0.0020415100000000, -0.0020758800000000 ] - [ -0.0007459300000000, 0.0024181800000000, -0.0018681700000000 ] - [ 0.0002074400000000, 0.0014876800000000, -0.0009913700000000 ] - [ -0.0001924500000000, -0.0002887400000000, -0.0003055100000000 ] - [ 0.0006550900000000, 0.0005746600000000, -0.0005021800000000 ] - [ 0.0001544600000000, 0.0002725500000000, -0.0005031300000000 ] - [ 0.0000865600000000, -0.0004886800000000, -0.0021052400000000 ] - [ 0.0000336500000000, 0.0007209100000000, -0.0021060700000000 ] - [ 0.0009130700000000, -0.0004190000000000, 0.0005698900000000 ] - [ -0.0003400900000000, 0.0000045700000000, -0.0006838000000000 ] - [ -0.0011585600000000, -0.0005397600000000, -0.0016158600000000 ] - [ 0.0002111200000000, -0.0001718000000000, 0.0001995500000000 ] - [ -0.0028932700000000, 0.0032291100000000, -0.0102685600000000 ] - [ -0.0002212300000000, 0.0003043800000000, -0.0004103200000000 ] - [ -0.0000939700000000, -0.0000576200000000, -0.0004386700000000 ] - [ -0.0000606200000000, 0.0000563400000000, -0.0001936900000000 ] - [ 0.0007809000000000, -0.0005759000000000, 0.0011463100000000 ] - [ -0.0003378300000000, -0.0001737100000000, -0.0002906400000000 ] - [ 0.0000333300000000, 0.0002340200000000, -0.0007692500000000 ] - [ 0.0001535300000000, -0.0006475600000000, -0.0005136900000000 ] - [ -0.0019888600000000, -0.0009101500000000, -0.0006696300000000 ] - [ 0.0001797800000000, -0.0000317900000000, 0.0003391700000000 ] - [ 0.0005087800000000, 0.0001614400000000, -0.0012247000000000 ] - [ 0.0002579800000000, 0.0012702900000000, 0.0004515700000000 ] - [ -0.0002830500000000, 0.0001456200000000, -0.0003823700000000 ] - [ -0.0102611100000000, 0.0077793100000000, -0.0033212100000000 ] - [ -0.0002675300000000, 0.0002430100000000, 0.0024483300000000 ] - [ 0.0000904400000000, 0.0002594900000000, -0.0004093000000000 ] - [ 0.0002822500000000, -0.0001198400000000, -0.0006812200000000 ] - [ 0.0000783700000000, -0.0005774600000000, -0.0004158000000000 ] - [ 0.0018587800000000, -0.0006938200000000, 0.0019775900000000 ] - [ 0.0002140100000000, 0.0000301000000000, 0.0015108800000000 ] - [ 0.0003316000000000, -0.0000341100000000, -0.0014127500000000 ] - [ -0.0003281200000000, 0.0001219100000000, -0.0013287600000000 ] - [ -0.0023303400000000, -0.0003252500000000, -0.0032716700000000 ] - [ 0.0022389900000000, -0.0012883900000000, -0.0024746900000000 ] - [ 0.0006525800000000, -0.0000812000000000, -0.0013099200000000 ] - [ 0.0002471200000000, -0.0001796600000000, -0.0006995400000000 ] - [ 0.0011737800000000, -0.0031073700000000, -0.0042743000000000 ] - [ -0.0001814500000000, 0.0023415900000000, 0.0002753800000000 ] - [ 0.0003532900000000, 0.0001962200000000, -0.0003525400000000 ] - [ -0.0003573300000000, 0.0004770000000000, -0.0012385600000000 ] - [ -0.0001628800000000, -0.0000325500000000, 0.0000980100000000 ] - [ -0.0005553300000000, 0.0001272200000000, 0.0002460300000000 ] - [ 0.0010758500000000, 0.0002538800000000, -0.0039896400000000 ] - [ -0.0006452600000000, -0.0013140000000000, -0.0005533100000000 ] - [ -0.0005074200000000, -0.0003061300000000, -0.0004684800000000 ] - [ 0.0002451300000000, 0.0001418900000000, 0.0004108700000000 ] - [ -0.0001598600000000, 0.0003500200000000, 0.0002277400000000 ] - [ -0.0007601300000000, 0.0013742000000000, -0.0018682500000000 ] - [ -0.0002236200000000, 0.0005613500000000, 0.0001563600000000 ] - [ -0.0037398500000000, -0.0103440400000000, -0.0163165100000000 ] - [ 0.0009346800000000, 0.0001768900000000, -0.0005017300000000 ] - [ -0.0031213500000000, -0.0005442600000000, -0.0000020400000000 ] - [ -0.0005960400000000, 0.0015518400000000, 0.0021547500000000 ] - [ 0.0000656800000000, -0.0014444500000000, 0.0021575500000000 ] - [ 0.0005808100000000, -0.0001262500000000, -0.0005238000000000 ]