# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2ad998a-310a-4be8-80f0-074da44a7d49/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 Na2Te / Fm-3m (225) / materials id 2784](https://mdr.nims.go.jp/datasets/4fde8faa-5bb2-43d9-8939-e56abf5ddf1d) ## 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, 3.623406585000000, 3.623406585000000 ] # a - [ 3.623406585000000, 0.000000000000000, 3.623406585000000 ] # b - [ 3.623406585000000, 3.623406585000000, 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: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.137991690490898, 0.137991690490898, 0.137991690490898 ] # a* - [ 0.137991690490898, -0.137991690490898, 0.137991690490898 ] # b* - [ 0.137991690490898, 0.137991690490898, -0.137991690490898 ] # c*unit_cell: lattice: - [ 7.246813170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.246813170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.246813170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] 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, 0.250000000000000, 0.250000000000000 ] 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, 0.750000000000000, 0.250000000000000 ] 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, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9supercell: lattice: - [ 14.493626340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.493626340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.493626340000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] 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, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] 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, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] 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, 0.125000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 50 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 51 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 52 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 53 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 54 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 55 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 56 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] 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: Te # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65born_effective_charge:- # 1 (Na) - [ 1.005890640000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.005890640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.005890640000000 ]- # 2 (Na) - [ 1.005890640000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.005890640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.005890640000000 ]- # 3 (Te) - [ -2.011781280000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.011781280000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.011781280000000 ]dielectric_constant: - [ 4.473453150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.473453150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.473453150000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0174826700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002337200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000943100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001125400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000943100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001125400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002494400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000613500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000239300000000, 0.0000568800000000, 0.0000568800000000 ] - [ 0.0004198500000000, -0.0002377200000000, -0.0002377200000000 ] - [ 0.0004201900000000, -0.0002382300000000, 0.0002382300000000 ] - [ -0.0000236900000000, 0.0000566200000000, -0.0000566200000000 ] - [ 0.0004201900000000, 0.0002382300000000, -0.0002382300000000 ] - [ -0.0000236900000000, -0.0000566200000000, 0.0000566200000000 ] - [ -0.0000239300000000, -0.0000568800000000, -0.0000568800000000 ] - [ 0.0004198500000000, 0.0002377200000000, 0.0002377200000000 ] - [ -0.0005572500000000, -0.0002485200000000, -0.0002485200000000 ] - [ 0.0001320900000000, 0.0000508500000000, 0.0000508500000000 ] - [ -0.0005574700000000, -0.0002485500000000, 0.0002485500000000 ] - [ 0.0001319800000000, 0.0000515900000000, -0.0000515900000000 ] - [ -0.0005574700000000, 0.0002485500000000, -0.0002485500000000 ] - [ 0.0001319800000000, -0.0000515900000000, 0.0000515900000000 ] - [ -0.0005572500000000, 0.0002485200000000, 0.0002485200000000 ] - [ 0.0001320900000000, -0.0000508500000000, -0.0000508500000000 ] - [ 0.0033004100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033535700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000090700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000083200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000090700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000083200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000944900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000939100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003170000000000, 0.0002491900000000, 0.0003513100000000 ] - [ 0.0003170800000000, 0.0002478600000000, -0.0003522300000000 ] - [ 0.0000374000000000, -0.0000512900000000, -0.0000195200000000 ] - [ 0.0000374200000000, -0.0000512000000000, 0.0000194000000000 ] - [ 0.0003170000000000, -0.0002491900000000, -0.0003513100000000 ] - [ 0.0003170800000000, -0.0002478600000000, 0.0003522300000000 ] - [ 0.0000374000000000, 0.0000512900000000, 0.0000195200000000 ] - [ 0.0000374200000000, 0.0000512000000000, -0.0000194000000000 ] - [ -0.0010685900000000, 0.0000042300000000, 0.0004633400000000 ] - [ 0.0001742600000000, -0.0000001700000000, -0.0000749700000000 ] - [ -0.0010685900000000, -0.0000042300000000, -0.0004633400000000 ] - [ 0.0001742600000000, 0.0000001700000000, 0.0000749700000000 ] - [ -0.0001625300000000, -0.0000004200000000, -0.0000747100000000 ] - [ 0.0000860700000000, 0.0000007200000000, -0.0000270200000000 ] - [ -0.0001625300000000, 0.0000004200000000, 0.0000747100000000 ] - [ 0.0000860700000000, -0.0000007200000000, 0.0000270200000000 ] - [ 0.0003170000000000, 0.0003513100000000, 0.0002491900000000 ] - [ 0.0003170800000000, -0.0003522300000000, 0.0002478600000000 ] - [ 0.0003170000000000, -0.0003513100000000, -0.0002491900000000 ] - [ 0.0003170800000000, 0.0003522300000000, -0.0002478600000000 ] - [ 0.0000374000000000, -0.0000195200000000, -0.0000512900000000 ] - [ 0.0000374200000000, 0.0000194000000000, -0.0000512000000000 ] - [ 0.0000374000000000, 0.0000195200000000, 0.0000512900000000 ] - [ 0.0000374200000000, -0.0000194000000000, 0.0000512000000000 ] - [ -0.0010685900000000, 0.0004633400000000, 0.0000042300000000 ] - [ 0.0001742600000000, -0.0000749700000000, -0.0000001700000000 ] - [ -0.0001625300000000, -0.0000747100000000, -0.0000004200000000 ] - [ 0.0000860700000000, -0.0000270200000000, 0.0000007200000000 ] - [ -0.0010685900000000, -0.0004633400000000, -0.0000042300000000 ] - [ 0.0001742600000000, 0.0000749700000000, 0.0000001700000000 ] - [ -0.0001625300000000, 0.0000747100000000, 0.0000004200000000 ] - [ 0.0000860700000000, 0.0000270200000000, -0.0000007200000000 ] - [ -0.0001031600000000, 0.0000028500000000, 0.0000028500000000 ] - [ 0.0001045400000000, 0.0002455000000000, 0.0002455000000000 ] - [ -0.0002881000000000, -0.0000133000000000, -0.0001624200000000 ] - [ 0.0002738400000000, -0.0001827600000000, 0.0000487700000000 ] - [ -0.0002881000000000, -0.0001624200000000, -0.0000133000000000 ] - [ 0.0002738400000000, 0.0000487700000000, -0.0001827600000000 ] - [ -0.0004965000000000, 0.0001664100000000, 0.0001664100000000 ] - [ 0.0034884400000000, 0.0021625700000000, 0.0021625700000000 ] - [ -0.0004965000000000, -0.0001664100000000, -0.0001664100000000 ] - [ 0.0034884400000000, -0.0021625700000000, -0.0021625700000000 ] - [ -0.0002881000000000, 0.0001624200000000, 0.0000133000000000 ] - [ 0.0002738400000000, -0.0000487700000000, 0.0001827600000000 ] - [ -0.0002881000000000, 0.0000133000000000, 0.0001624200000000 ] - [ 0.0002738400000000, 0.0001827600000000, -0.0000487700000000 ] - [ -0.0001031600000000, -0.0000028500000000, -0.0000028500000000 ] - [ 0.0001045400000000, -0.0002455000000000, -0.0002455000000000 ] - [ 0.0002739400000000, -0.0000481600000000, -0.0001829700000000 ] - [ -0.0002870800000000, 0.0001615800000000, -0.0000132400000000 ] - [ 0.0034369700000000, -0.0020920900000000, 0.0020920900000000 ] - [ -0.0004986300000000, -0.0001674300000000, 0.0001674300000000 ] - [ 0.0001049600000000, -0.0002462100000000, 0.0002462100000000 ] - [ -0.0001033400000000, -0.0000028200000000, 0.0000028200000000 ] - [ 0.0002739400000000, 0.0001829700000000, 0.0000481600000000 ] - [ -0.0002870800000000, 0.0000132400000000, -0.0001615800000000 ] - [ 0.0002739400000000, -0.0001829700000000, -0.0000481600000000 ] - [ -0.0002870800000000, -0.0000132400000000, 0.0001615800000000 ] - [ 0.0001049600000000, 0.0002462100000000, -0.0002462100000000 ] - [ -0.0001033400000000, 0.0000028200000000, -0.0000028200000000 ] - [ 0.0034369700000000, 0.0020920900000000, -0.0020920900000000 ] - [ -0.0004986300000000, 0.0001674300000000, -0.0001674300000000 ] - [ 0.0002739400000000, 0.0000481600000000, 0.0001829700000000 ] - [ -0.0002870800000000, -0.0001615800000000, 0.0000132400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001043200000000, 0.0000018600000000, 0.0000018600000000 ] - [ 0.0000991200000000, -0.0000129200000000, -0.0000129200000000 ] - [ -0.0002868000000000, 0.0002446700000000, -0.0001604600000000 ] - [ 0.0002723500000000, -0.0001805600000000, 0.0001686700000000 ] - [ -0.0002868000000000, -0.0001604600000000, 0.0002446700000000 ] - [ 0.0002723500000000, 0.0001686700000000, -0.0001805600000000 ] - [ -0.0004975300000000, 0.0000471600000000, 0.0000471600000000 ] - [ 0.0034412500000000, 0.0020902400000000, 0.0020902400000000 ] - [ 0.0034857200000000, 0.0021648200000000, 0.0021648200000000 ] - [ -0.0004961400000000, 0.0000489400000000, 0.0000489400000000 ] - [ 0.0002747800000000, 0.0001624100000000, -0.0001818200000000 ] - [ -0.0002863000000000, -0.0001607900000000, 0.0002494800000000 ] - [ 0.0002747800000000, -0.0001818200000000, 0.0001624100000000 ] - [ -0.0002863000000000, 0.0002494800000000, -0.0001607900000000 ] - [ 0.0001117000000000, -0.0000118100000000, -0.0000118100000000 ] - [ -0.0001001700000000, 0.0000031500000000, 0.0000031500000000 ] - [ -0.0004975300000000, -0.0000471600000000, -0.0000471600000000 ] - [ 0.0034412500000000, -0.0020902400000000, -0.0020902400000000 ] - [ -0.0002868000000000, 0.0001604600000000, -0.0002446700000000 ] - [ 0.0002723500000000, -0.0001686700000000, 0.0001805600000000 ] - [ -0.0002868000000000, -0.0002446700000000, 0.0001604600000000 ] - [ 0.0002723500000000, 0.0001805600000000, -0.0001686700000000 ] - [ -0.0001043200000000, -0.0000018600000000, -0.0000018600000000 ] - [ 0.0000991200000000, 0.0000129200000000, 0.0000129200000000 ] - [ 0.0001117000000000, 0.0000118100000000, 0.0000118100000000 ] - [ -0.0001001700000000, -0.0000031500000000, -0.0000031500000000 ] - [ 0.0002747800000000, 0.0001818200000000, -0.0001624100000000 ] - [ -0.0002863000000000, -0.0002494800000000, 0.0001607900000000 ] - [ 0.0002747800000000, -0.0001624100000000, 0.0001818200000000 ] - [ -0.0002863000000000, 0.0001607900000000, -0.0002494800000000 ] - [ 0.0034857200000000, -0.0021648200000000, -0.0021648200000000 ] - [ -0.0004961400000000, -0.0000489400000000, -0.0000489400000000 ] - [ 0.0002747800000000, -0.0001624100000000, -0.0001818200000000 ] - [ -0.0002863000000000, 0.0001607900000000, 0.0002494800000000 ] - [ 0.0034857200000000, -0.0021648200000000, 0.0021648200000000 ] - [ -0.0004961400000000, -0.0000489400000000, 0.0000489400000000 ] - [ 0.0001117000000000, 0.0000118100000000, -0.0000118100000000 ] - [ -0.0001001700000000, -0.0000031500000000, 0.0000031500000000 ] - [ 0.0002747800000000, 0.0001818200000000, 0.0001624100000000 ] - [ -0.0002863000000000, -0.0002494800000000, -0.0001607900000000 ] - [ -0.0002868000000000, -0.0002446700000000, -0.0001604600000000 ] - [ 0.0002723500000000, 0.0001805600000000, 0.0001686700000000 ] - [ -0.0001043200000000, -0.0000018600000000, 0.0000018600000000 ] - [ 0.0000991200000000, 0.0000129200000000, -0.0000129200000000 ] - [ -0.0004975300000000, -0.0000471600000000, 0.0000471600000000 ] - [ 0.0034412500000000, -0.0020902400000000, 0.0020902400000000 ] - [ -0.0002868000000000, 0.0001604600000000, 0.0002446700000000 ] - [ 0.0002723500000000, -0.0001686700000000, -0.0001805600000000 ] - [ 0.0002747800000000, -0.0001818200000000, -0.0001624100000000 ] - [ -0.0002863000000000, 0.0002494800000000, 0.0001607900000000 ] - [ 0.0001117000000000, -0.0000118100000000, 0.0000118100000000 ] - [ -0.0001001700000000, 0.0000031500000000, -0.0000031500000000 ] - [ 0.0034857200000000, 0.0021648200000000, -0.0021648200000000 ] - [ -0.0004961400000000, 0.0000489400000000, -0.0000489400000000 ] - [ 0.0002747800000000, 0.0001624100000000, 0.0001818200000000 ] - [ -0.0002863000000000, -0.0001607900000000, -0.0002494800000000 ] - [ -0.0002868000000000, -0.0001604600000000, -0.0002446700000000 ] - [ 0.0002723500000000, 0.0001686700000000, 0.0001805600000000 ] - [ -0.0004975300000000, 0.0000471600000000, -0.0000471600000000 ] - [ 0.0034412500000000, 0.0020902400000000, -0.0020902400000000 ] - [ -0.0001043200000000, 0.0000018600000000, -0.0000018600000000 ] - [ 0.0000991200000000, -0.0000129200000000, 0.0000129200000000 ] - [ -0.0002868000000000, 0.0002446700000000, 0.0001604600000000 ] - [ 0.0002723500000000, -0.0001805600000000, -0.0001686700000000 ] - [ -0.0321280800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008879300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004853300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007762400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004853300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007762400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001486000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001718100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007689700000000, -0.0000022600000000, -0.0000022600000000 ] - [ 0.0004873100000000, 0.0000022800000000, 0.0000022800000000 ] - [ -0.0007689700000000, 0.0000022600000000, -0.0000022600000000 ] - [ 0.0004873100000000, -0.0000022800000000, 0.0000022800000000 ] - [ -0.0007689700000000, -0.0000022600000000, 0.0000022600000000 ] - [ 0.0004873100000000, 0.0000022800000000, -0.0000022800000000 ] - [ -0.0007689700000000, 0.0000022600000000, 0.0000022600000000 ] - [ 0.0004873100000000, -0.0000022800000000, -0.0000022800000000 ] - [ 0.0010423900000000, 0.0000000000000000, 0.0015152000000000 ] - [ 0.0010450400000000, 0.0000000000000000, -0.0015098800000000 ] - [ -0.0000179000000000, 0.0000000000000000, 0.0002095400000000 ] - [ -0.0000167800000000, 0.0000000000000000, -0.0002046700000000 ] - [ 0.0010423900000000, 0.0000000000000000, -0.0015152000000000 ] - [ 0.0010450400000000, 0.0000000000000000, 0.0015098800000000 ] - [ -0.0000179000000000, 0.0000000000000000, -0.0002095400000000 ] - [ -0.0000167800000000, 0.0000000000000000, 0.0002046700000000 ] - [ 0.0010423900000000, 0.0015152000000000, 0.0000000000000000 ] - [ 0.0010450400000000, -0.0015098800000000, 0.0000000000000000 ] - [ 0.0010423900000000, -0.0015152000000000, 0.0000000000000000 ] - [ 0.0010450400000000, 0.0015098800000000, 0.0000000000000000 ] - [ -0.0000179000000000, 0.0002095400000000, 0.0000000000000000 ] - [ -0.0000167800000000, -0.0002046700000000, 0.0000000000000000 ] - [ -0.0000179000000000, -0.0002095400000000, 0.0000000000000000 ] - [ -0.0000167800000000, 0.0002046700000000, 0.0000000000000000 ]