# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db39be24-6af7-486d-9150-f950dddf4425/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 Na2S / Fm-3m (225) / materials id 648](https://mdr.nims.go.jp/datasets/5fa1b629-d5cf-481e-bdde-ce58f9587624) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.250433900000000, 3.250433900000000 ] # a - [ 3.250433900000000, 0.000000000000000, 3.250433900000000 ] # b - [ 3.250433900000000, 3.250433900000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.153825616943018, 0.153825616943018, 0.153825616943018 ] # a* - [ 0.153825616943018, -0.153825616943018, 0.153825616943018 ] # b* - [ 0.153825616943018, 0.153825616943018, -0.153825616943018 ] # c*unit_cell: lattice: - [ 6.500867800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.500867800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.500867800000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 9supercell: lattice: - [ 13.001735600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.001735600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.001735600000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 32 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 33 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 35 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 36 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 37 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 38 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 39 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 40 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 41 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 42 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 43 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 44 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 45 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 46 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 47 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 48 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 49 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 50 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 51 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 52 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 53 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 54 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 55 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 56 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 57 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 58 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 59 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 60 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 61 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 62 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 63 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 64 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 65born_effective_charge:- # 1 (Na) - [ 0.956458250000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.956458250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.956458250000000 ]- # 2 (Na) - [ 0.956458250000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.956458250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.956458250000000 ]- # 3 (S) - [ -1.912916500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.912916500000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.912916500000000 ]dielectric_constant: - [ 3.593490470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.593490470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.593490470000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0249668100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004569900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001830400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001488700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001830400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001488700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002533900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000927100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0058817300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0059717500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000154300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000157300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000154300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000157300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000799000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000795700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006867700000000, 0.0002495500000000, 0.0002495500000000 ] - [ 0.0002016000000000, -0.0000660600000000, -0.0000660600000000 ] - [ -0.0006882700000000, 0.0002503500000000, -0.0002503500000000 ] - [ 0.0002027000000000, -0.0000669800000000, 0.0000669800000000 ] - [ -0.0006882700000000, -0.0002503500000000, 0.0002503500000000 ] - [ 0.0002027000000000, 0.0000669800000000, -0.0000669800000000 ] - [ -0.0006867700000000, -0.0002495500000000, -0.0002495500000000 ] - [ 0.0002016000000000, 0.0000660600000000, 0.0000660600000000 ] - [ -0.0000220900000000, -0.0001135800000000, -0.0001135800000000 ] - [ 0.0004683900000000, 0.0002976300000000, 0.0002976300000000 ] - [ 0.0004692100000000, 0.0002987800000000, -0.0002987800000000 ] - [ -0.0000225700000000, -0.0001145500000000, 0.0001145500000000 ] - [ 0.0004692100000000, -0.0002987800000000, 0.0002987800000000 ] - [ -0.0000225700000000, 0.0001145500000000, -0.0001145500000000 ] - [ -0.0000220900000000, 0.0001135800000000, 0.0001135800000000 ] - [ 0.0004683900000000, -0.0002976300000000, -0.0002976300000000 ] - [ 0.0004608200000000, -0.0002515200000000, -0.0005692600000000 ] - [ 0.0004611800000000, -0.0002482600000000, 0.0005722700000000 ] - [ 0.0000473800000000, 0.0000666700000000, 0.0000000400000000 ] - [ 0.0000473800000000, 0.0000662400000000, 0.0000000900000000 ] - [ 0.0004608200000000, 0.0002515200000000, 0.0005692600000000 ] - [ 0.0004611800000000, 0.0002482600000000, -0.0005722700000000 ] - [ 0.0000473800000000, -0.0000666700000000, -0.0000000400000000 ] - [ 0.0000473800000000, -0.0000662400000000, -0.0000000900000000 ] - [ -0.0017000500000000, -0.0004582600000000, -0.0000101700000000 ] - [ 0.0002786100000000, 0.0001053900000000, 0.0000009700000000 ] - [ -0.0002177500000000, 0.0001052800000000, 0.0000001800000000 ] - [ 0.0001205600000000, 0.0000276800000000, -0.0000001400000000 ] - [ -0.0017000500000000, 0.0004582600000000, 0.0000101700000000 ] - [ 0.0002786100000000, -0.0001053900000000, -0.0000009700000000 ] - [ -0.0002177500000000, -0.0001052800000000, -0.0000001800000000 ] - [ 0.0001205600000000, -0.0000276800000000, 0.0000001400000000 ] - [ 0.0004608200000000, -0.0005692600000000, -0.0002515200000000 ] - [ 0.0004611800000000, 0.0005722700000000, -0.0002482600000000 ] - [ 0.0004608200000000, 0.0005692600000000, 0.0002515200000000 ] - [ 0.0004611800000000, -0.0005722700000000, 0.0002482600000000 ] - [ 0.0000473800000000, 0.0000000400000000, 0.0000666700000000 ] - [ 0.0000473800000000, 0.0000000900000000, 0.0000662400000000 ] - [ 0.0000473800000000, -0.0000000400000000, -0.0000666700000000 ] - [ 0.0000473800000000, -0.0000000900000000, -0.0000662400000000 ] - [ -0.0017000500000000, -0.0000101700000000, -0.0004582600000000 ] - [ 0.0002786100000000, 0.0000009700000000, 0.0001053900000000 ] - [ -0.0017000500000000, 0.0000101700000000, 0.0004582600000000 ] - [ 0.0002786100000000, -0.0000009700000000, -0.0001053900000000 ] - [ -0.0002177500000000, 0.0000001800000000, 0.0001052800000000 ] - [ 0.0001205600000000, -0.0000001400000000, 0.0000276800000000 ] - [ -0.0002177500000000, -0.0000001800000000, -0.0001052800000000 ] - [ 0.0001205600000000, 0.0000001400000000, -0.0000276800000000 ] - [ -0.0008489100000000, -0.0002797500000000, -0.0002797500000000 ] - [ 0.0046142400000000, -0.0020675000000000, -0.0020675000000000 ] - [ -0.0004029200000000, 0.0002049800000000, -0.0000045900000000 ] - [ 0.0003959400000000, -0.0001290700000000, 0.0002573400000000 ] - [ -0.0004029200000000, -0.0000045900000000, 0.0002049800000000 ] - [ 0.0003959400000000, 0.0002573400000000, -0.0001290700000000 ] - [ -0.0001470200000000, 0.0000124400000000, 0.0000124400000000 ] - [ 0.0001446300000000, -0.0002976500000000, -0.0002976500000000 ] - [ -0.0008489100000000, 0.0002797500000000, 0.0002797500000000 ] - [ 0.0046142400000000, 0.0020675000000000, 0.0020675000000000 ] - [ -0.0004029200000000, -0.0002049800000000, 0.0000045900000000 ] - [ 0.0003959400000000, 0.0001290700000000, -0.0002573400000000 ] - [ -0.0004029200000000, 0.0000045900000000, -0.0002049800000000 ] - [ 0.0003959400000000, -0.0002573400000000, 0.0001290700000000 ] - [ -0.0001470200000000, -0.0000124400000000, -0.0000124400000000 ] - [ 0.0001446300000000, 0.0002976500000000, 0.0002976500000000 ] - [ 0.0045334200000000, 0.0019681500000000, -0.0019681500000000 ] - [ -0.0008533800000000, 0.0002830300000000, -0.0002830300000000 ] - [ 0.0003952700000000, 0.0001284800000000, 0.0002573100000000 ] - [ -0.0004020600000000, -0.0002045500000000, -0.0000053300000000 ] - [ 0.0003952700000000, -0.0002573100000000, -0.0001284800000000 ] - [ -0.0004020600000000, 0.0000053300000000, 0.0002045500000000 ] - [ 0.0001447700000000, 0.0002982200000000, -0.0002982200000000 ] - [ -0.0001468800000000, -0.0000121500000000, 0.0000121500000000 ] - [ 0.0045334200000000, -0.0019681500000000, 0.0019681500000000 ] - [ -0.0008533800000000, -0.0002830300000000, 0.0002830300000000 ] - [ 0.0003952700000000, -0.0001284800000000, -0.0002573100000000 ] - [ -0.0004020600000000, 0.0002045500000000, 0.0000053300000000 ] - [ 0.0003952700000000, 0.0002573100000000, 0.0001284800000000 ] - [ -0.0004020600000000, -0.0000053300000000, -0.0002045500000000 ] - [ 0.0001447700000000, -0.0002982200000000, 0.0002982200000000 ] - [ -0.0001468800000000, 0.0000121500000000, -0.0000121500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008515700000000, -0.0001301600000000, -0.0001301600000000 ] - [ 0.0045391800000000, -0.0019656500000000, -0.0019656500000000 ] - [ -0.0004016200000000, 0.0002049300000000, -0.0002984800000000 ] - [ 0.0003955800000000, -0.0002825000000000, 0.0002567000000000 ] - [ -0.0004016200000000, -0.0002984800000000, 0.0002049300000000 ] - [ 0.0003955800000000, 0.0002567000000000, -0.0002825000000000 ] - [ -0.0001463400000000, 0.0000122100000000, 0.0000122100000000 ] - [ 0.0001449000000000, -0.0000049300000000, -0.0000049300000000 ] - [ 0.0046112300000000, 0.0020693000000000, 0.0020693000000000 ] - [ -0.0008489900000000, 0.0001276400000000, 0.0001276400000000 ] - [ 0.0003975000000000, 0.0002811400000000, -0.0002581200000000 ] - [ -0.0004014500000000, -0.0002050400000000, 0.0002976400000000 ] - [ 0.0003975000000000, -0.0002581200000000, 0.0002811400000000 ] - [ -0.0004014500000000, 0.0002976400000000, -0.0002050400000000 ] - [ 0.0001471100000000, 0.0000046300000000, 0.0000046300000000 ] - [ -0.0001462500000000, -0.0000121300000000, -0.0000121300000000 ] - [ -0.0001463400000000, -0.0000122100000000, -0.0000122100000000 ] - [ 0.0001449000000000, 0.0000049300000000, 0.0000049300000000 ] - [ -0.0004016200000000, 0.0002984800000000, -0.0002049300000000 ] - [ 0.0003955800000000, -0.0002567000000000, 0.0002825000000000 ] - [ -0.0004016200000000, -0.0002049300000000, 0.0002984800000000 ] - [ 0.0003955800000000, 0.0002825000000000, -0.0002567000000000 ] - [ -0.0008515700000000, 0.0001301600000000, 0.0001301600000000 ] - [ 0.0045391800000000, 0.0019656500000000, 0.0019656500000000 ] - [ 0.0001471100000000, -0.0000046300000000, -0.0000046300000000 ] - [ -0.0001462500000000, 0.0000121300000000, 0.0000121300000000 ] - [ 0.0003975000000000, 0.0002581200000000, -0.0002811400000000 ] - [ -0.0004014500000000, -0.0002976400000000, 0.0002050400000000 ] - [ 0.0003975000000000, -0.0002811400000000, 0.0002581200000000 ] - [ -0.0004014500000000, 0.0002050400000000, -0.0002976400000000 ] - [ 0.0046112300000000, -0.0020693000000000, -0.0020693000000000 ] - [ -0.0008489900000000, -0.0001276400000000, -0.0001276400000000 ] - [ 0.0003975000000000, -0.0002581200000000, -0.0002811400000000 ] - [ -0.0004014500000000, 0.0002976400000000, 0.0002050400000000 ] - [ 0.0001471100000000, 0.0000046300000000, -0.0000046300000000 ] - [ -0.0001462500000000, -0.0000121300000000, 0.0000121300000000 ] - [ 0.0046112300000000, 0.0020693000000000, -0.0020693000000000 ] - [ -0.0008489900000000, 0.0001276400000000, -0.0001276400000000 ] - [ 0.0003975000000000, 0.0002811400000000, 0.0002581200000000 ] - [ -0.0004014500000000, -0.0002050400000000, -0.0002976400000000 ] - [ -0.0004016200000000, -0.0002984800000000, -0.0002049300000000 ] - [ 0.0003955800000000, 0.0002567000000000, 0.0002825000000000 ] - [ -0.0001463400000000, 0.0000122100000000, -0.0000122100000000 ] - [ 0.0001449000000000, -0.0000049300000000, 0.0000049300000000 ] - [ -0.0008515700000000, -0.0001301600000000, 0.0001301600000000 ] - [ 0.0045391800000000, -0.0019656500000000, 0.0019656500000000 ] - [ -0.0004016200000000, 0.0002049300000000, 0.0002984800000000 ] - [ 0.0003955800000000, -0.0002825000000000, -0.0002567000000000 ] - [ 0.0003975000000000, -0.0002811400000000, -0.0002581200000000 ] - [ -0.0004014500000000, 0.0002050400000000, 0.0002976400000000 ] - [ 0.0046112300000000, -0.0020693000000000, 0.0020693000000000 ] - [ -0.0008489900000000, -0.0001276400000000, 0.0001276400000000 ] - [ 0.0001471100000000, -0.0000046300000000, 0.0000046300000000 ] - [ -0.0001462500000000, 0.0000121300000000, -0.0000121300000000 ] - [ 0.0003975000000000, 0.0002581200000000, 0.0002811400000000 ] - [ -0.0004014500000000, -0.0002976400000000, -0.0002050400000000 ] - [ -0.0004016200000000, -0.0002049300000000, -0.0002984800000000 ] - [ 0.0003955800000000, 0.0002825000000000, 0.0002567000000000 ] - [ -0.0008515700000000, 0.0001301600000000, -0.0001301600000000 ] - [ 0.0045391800000000, 0.0019656500000000, -0.0019656500000000 ] - [ -0.0001463400000000, -0.0000122100000000, 0.0000122100000000 ] - [ 0.0001449000000000, 0.0000049300000000, -0.0000049300000000 ] - [ -0.0004016200000000, 0.0002984800000000, 0.0002049300000000 ] - [ 0.0003955800000000, -0.0002567000000000, -0.0002825000000000 ] - [ -0.0419281800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015106400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007728800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010263100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007728800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010263100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002511600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002623500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011949900000000, -0.0000033600000000, -0.0000033600000000 ] - [ 0.0007688900000000, 0.0000004200000000, 0.0000004200000000 ] - [ -0.0011949900000000, 0.0000033600000000, -0.0000033600000000 ] - [ 0.0007688900000000, -0.0000004200000000, 0.0000004200000000 ] - [ -0.0011949900000000, -0.0000033600000000, 0.0000033600000000 ] - [ 0.0007688900000000, 0.0000004200000000, -0.0000004200000000 ] - [ -0.0011949900000000, 0.0000033600000000, 0.0000033600000000 ] - [ 0.0007688900000000, -0.0000004200000000, -0.0000004200000000 ] - [ 0.0015146500000000, 0.0000000000000000, 0.0023109700000000 ] - [ 0.0015151200000000, 0.0000000000000000, -0.0023014200000000 ] - [ -0.0000301600000000, 0.0000000000000000, 0.0003019600000000 ] - [ -0.0000279100000000, 0.0000000000000000, -0.0003007700000000 ] - [ 0.0015146500000000, 0.0000000000000000, -0.0023109700000000 ] - [ 0.0015151200000000, 0.0000000000000000, 0.0023014200000000 ] - [ -0.0000301600000000, 0.0000000000000000, -0.0003019600000000 ] - [ -0.0000279100000000, 0.0000000000000000, 0.0003007700000000 ] - [ 0.0015146500000000, 0.0023109700000000, 0.0000000000000000 ] - [ 0.0015151200000000, -0.0023014200000000, 0.0000000000000000 ] - [ 0.0015146500000000, -0.0023109700000000, 0.0000000000000000 ] - [ 0.0015151200000000, 0.0023014200000000, 0.0000000000000000 ] - [ -0.0000301600000000, 0.0003019600000000, 0.0000000000000000 ] - [ -0.0000279100000000, -0.0003007700000000, 0.0000000000000000 ] - [ -0.0000301600000000, -0.0003019600000000, 0.0000000000000000 ] - [ -0.0000279100000000, 0.0003007700000000, 0.0000000000000000 ]