# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/625fa496-a333-4cdb-8b67-2060e95f7d27/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 Cs2Pt3S4 / Fmmm (69) / materials id 13992](https://mdr.nims.go.jp/datasets/6440936a-ea9d-467f-a718-934f7488712d) ## 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: "Fmmm" number: 69 Hall_symbol: "-F 2 2"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, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.446404685000000, 6.745236015000000 ] # a - [ 3.205462425000000, 0.000000000000000, 6.745236015000000 ] # b - [ 3.205462425000000, 5.446404685000000, 0.000000000000000 ] # c points: - symbol: S # 1 coordinates: [ 0.059881750000000, 0.723595390000000, 0.276404610000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.723595390000000, 0.059881750000000, 0.940118250000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.940118250000000, 0.276404610000000, 0.723595390000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.276404610000000, 0.940118250000000, 0.059881750000000 ] mass: 32.065000 - symbol: Cs # 5 coordinates: [ 0.653889690000000, 0.653889690000000, 0.346110310000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.346110310000000, 0.346110310000000, 0.653889690000000 ] mass: 132.905452 - symbol: Pt # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.155983734546506, 0.091803681312381, 0.074126390668630 ] # a* - [ 0.155983734546506, -0.091803681312381, 0.074126390668630 ] # b* - [ 0.155983734546506, 0.091803681312381, -0.074126390668630 ] # c*unit_cell: lattice: - [ 6.410924850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.892809370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.490472029999999 ] # c points: - symbol: S # 1 coordinates: [ 0.500000000000000, 0.168143180000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.831856820000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.831856820000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.168143180000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.500000000000000, 0.668143180000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.500000000000000, 0.331856820000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.331856820000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.668143180000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.168143180000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.831856820000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.831856820000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.168143180000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.668143180000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.331856820000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 15 coordinates: [ 0.500000000000000, 0.331856820000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.668143180000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 18 - symbol: Pt # 25 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 27 - symbol: Pt # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 27 - symbol: Pt # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 27 - symbol: Pt # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 27supercell: lattice: - [ 12.821849700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.785618740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.490472029999999 ] # c points: - symbol: S # 1 coordinates: [ 0.250000000000000, 0.084071590000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.750000000000000, 0.084071590000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.250000000000000, 0.584071590000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.750000000000000, 0.584071590000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.250000000000000, 0.415928410000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.750000000000000, 0.415928410000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.250000000000000, 0.915928410000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.915928410000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.415928410000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.415928410000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.915928410000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.915928410000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.084071590000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.500000000000000, 0.084071590000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.584071590000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.584071590000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.250000000000000, 0.334071590000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.750000000000000, 0.334071590000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 19 coordinates: [ 0.250000000000000, 0.834071590000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 20 coordinates: [ 0.750000000000000, 0.834071590000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 21 coordinates: [ 0.250000000000000, 0.165928410000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 22 coordinates: [ 0.750000000000000, 0.165928410000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 23 coordinates: [ 0.250000000000000, 0.665928410000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 24 coordinates: [ 0.750000000000000, 0.665928410000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.165928410000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 26 coordinates: [ 0.500000000000000, 0.165928410000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.665928410000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 28 coordinates: [ 0.500000000000000, 0.665928410000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.334071590000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 30 coordinates: [ 0.500000000000000, 0.334071590000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.834071590000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 32 coordinates: [ 0.500000000000000, 0.834071590000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.084071590000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 34 coordinates: [ 0.500000000000000, 0.084071590000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.584071590000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 36 coordinates: [ 0.500000000000000, 0.584071590000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.415928410000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.415928410000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.915928410000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 40 coordinates: [ 0.500000000000000, 0.915928410000000, 0.891738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 41 coordinates: [ 0.250000000000000, 0.415928410000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 42 coordinates: [ 0.750000000000000, 0.415928410000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 43 coordinates: [ 0.250000000000000, 0.915928410000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 44 coordinates: [ 0.750000000000000, 0.915928410000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 45 coordinates: [ 0.250000000000000, 0.084071590000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 46 coordinates: [ 0.750000000000000, 0.084071590000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 47 coordinates: [ 0.250000000000000, 0.584071590000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 48 coordinates: [ 0.750000000000000, 0.584071590000000, 0.608261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.334071590000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.334071590000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.834071590000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 52 coordinates: [ 0.500000000000000, 0.834071590000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.165928410000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 54 coordinates: [ 0.500000000000000, 0.165928410000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.665928410000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 56 coordinates: [ 0.500000000000000, 0.665928410000000, 0.391738570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 57 coordinates: [ 0.250000000000000, 0.165928410000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 58 coordinates: [ 0.750000000000000, 0.165928410000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 59 coordinates: [ 0.250000000000000, 0.665928410000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 60 coordinates: [ 0.750000000000000, 0.665928410000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 61 coordinates: [ 0.250000000000000, 0.334071590000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 62 coordinates: [ 0.750000000000000, 0.334071590000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 63 coordinates: [ 0.250000000000000, 0.834071590000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 64 coordinates: [ 0.750000000000000, 0.834071590000000, 0.108261430000000 ] mass: 32.065000 reduced_to: 13 - symbol: Cs # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.653889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.846110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.153889690000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.346110310000000 ] mass: 132.905452 reduced_to: 69 - symbol: Pt # 97 coordinates: [ 0.375000000000000, 0.125000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.875000000000000, 0.125000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.375000000000000, 0.625000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.875000000000000, 0.625000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 105 coordinates: [ 0.375000000000000, 0.375000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 106 coordinates: [ 0.875000000000000, 0.375000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 107 coordinates: [ 0.375000000000000, 0.875000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 108 coordinates: [ 0.875000000000000, 0.875000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 109 coordinates: [ 0.375000000000000, 0.375000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 110 coordinates: [ 0.875000000000000, 0.375000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 111 coordinates: [ 0.375000000000000, 0.875000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 112 coordinates: [ 0.875000000000000, 0.875000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 117 coordinates: [ 0.375000000000000, 0.125000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 118 coordinates: [ 0.875000000000000, 0.125000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 119 coordinates: [ 0.375000000000000, 0.625000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 120 coordinates: [ 0.875000000000000, 0.625000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 121 coordinates: [ 0.125000000000000, 0.125000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 122 coordinates: [ 0.625000000000000, 0.125000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 123 coordinates: [ 0.125000000000000, 0.625000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 124 coordinates: [ 0.625000000000000, 0.625000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 129 coordinates: [ 0.125000000000000, 0.375000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 130 coordinates: [ 0.625000000000000, 0.375000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 131 coordinates: [ 0.125000000000000, 0.875000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 132 coordinates: [ 0.625000000000000, 0.875000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 133 coordinates: [ 0.125000000000000, 0.375000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 134 coordinates: [ 0.625000000000000, 0.375000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 135 coordinates: [ 0.125000000000000, 0.875000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 136 coordinates: [ 0.625000000000000, 0.875000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 141 coordinates: [ 0.125000000000000, 0.125000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 142 coordinates: [ 0.625000000000000, 0.125000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 143 coordinates: [ 0.125000000000000, 0.625000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 144 coordinates: [ 0.625000000000000, 0.625000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0868127000000000, -0.0014333100000000, -0.0034898600000000 ] - [ 0.0012773000000000, -0.0005307900000000, -0.0023338600000000 ] - [ -0.0000032800000000, -0.0005313300000000, -0.0023322200000000 ] - [ 0.0000082500000000, -0.0005313600000000, -0.0023323600000000 ] - [ -0.0000672400000000, 0.0005303400000000, -0.0023319700000000 ] - [ 0.0000241900000000, 0.0005300000000000, -0.0023322200000000 ] - [ -0.0003427000000000, 0.0005463300000000, -0.0023205100000000 ] - [ 0.0000170400000000, 0.0005309500000000, -0.0023298700000000 ] - [ -0.0000003300000000, 0.0005348100000000, 0.0023622600000000 ] - [ -0.0000004100000000, 0.0005264100000000, 0.0023023900000000 ] - [ 0.0000274200000000, 0.0005845700000000, 0.0023137600000000 ] - [ 0.0000277500000000, 0.0004765400000000, 0.0023491600000000 ] - [ 0.0000762700000000, -0.0005616300000000, 0.0024578000000000 ] - [ 0.0000777000000000, -0.0004979800000000, 0.0022043200000000 ] - [ -0.0000001300000000, -0.0005387500000000, 0.0023298600000000 ] - [ -0.0000000600000000, -0.0005233500000000, 0.0023350200000000 ] - [ -0.0000186100000000, -0.0005304700000000, -0.0023328800000000 ] - [ 0.0000299900000000, -0.0005307500000000, -0.0023324100000000 ] - [ -0.0000186200000000, -0.0005311700000000, -0.0023326500000000 ] - [ 0.0000300300000000, -0.0005310500000000, -0.0023325300000000 ] - [ -0.0000872600000000, 0.0005311000000000, -0.0023333000000000 ] - [ 0.0001939300000000, 0.0005317200000000, -0.0023339700000000 ] - [ -0.0000037200000000, 0.0005304900000000, -0.0023322800000000 ] - [ 0.0000025300000000, 0.0005305700000000, -0.0023324500000000 ] - [ 0.0070408000000000, -0.0050216800000000, -0.0090018100000000 ] - [ 0.0071128400000000, 0.0061674300000000, 0.0137686400000000 ] - [ 0.0000014900000000, 0.0005395200000000, 0.0023314800000000 ] - [ 0.0000015800000000, 0.0005204900000000, 0.0023330100000000 ] - [ 0.0000689000000000, -0.0001925800000000, 0.0026007000000000 ] - [ 0.0000688100000000, -0.0008723700000000, 0.0020615200000000 ] - [ 0.0000684000000000, -0.0005064700000000, 0.0023232500000000 ] - [ 0.0000693300000000, -0.0005548600000000, 0.0023419200000000 ] - [ -0.0000098900000000, -0.0004668500000000, -0.0024238800000000 ] - [ -0.0000092200000000, -0.0005942300000000, -0.0022413200000000 ] - [ 0.0000005000000000, -0.0005358100000000, -0.0023318900000000 ] - [ 0.0000004900000000, -0.0005263900000000, -0.0023327200000000 ] - [ -0.0000014100000000, 0.0005218200000000, -0.0023588400000000 ] - [ -0.0000012800000000, 0.0005394300000000, -0.0023064300000000 ] - [ -0.0000046600000000, 0.0005540800000000, -0.0023084800000000 ] - [ -0.0000046300000000, 0.0005068500000000, -0.0023566500000000 ] - [ -0.0000553600000000, 0.0005302900000000, 0.0023315800000000 ] - [ 0.0001234800000000, 0.0005303200000000, 0.0023316100000000 ] - [ -0.0026683100000000, 0.0005171900000000, 0.0023352600000000 ] - [ 0.0000486200000000, 0.0005312200000000, 0.0023315100000000 ] - [ -0.0052893700000000, -0.0005405800000000, 0.0022813800000000 ] - [ -0.0004431400000000, -0.0005285500000000, 0.0023293600000000 ] - [ -0.0000066500000000, -0.0005312400000000, 0.0023323200000000 ] - [ 0.0000044600000000, -0.0005313000000000, 0.0023322700000000 ] - [ 0.0001636800000000, -0.0008866500000000, -0.0022860900000000 ] - [ 0.0001629500000000, -0.0001756900000000, -0.0023779200000000 ] - [ 0.0001612200000000, -0.0003142700000000, -0.0021385400000000 ] - [ 0.0001654400000000, -0.0007515200000000, -0.0025276000000000 ] - [ 0.0029245800000000, -0.0012354900000000, -0.0023025200000000 ] - [ 0.0029740000000000, 0.0023266800000000, -0.0023802200000000 ] - [ 0.0000078800000000, 0.0005217300000000, -0.0023479400000000 ] - [ 0.0000078800000000, 0.0005389500000000, -0.0023166000000000 ] - [ -0.0000618000000000, 0.0005302100000000, 0.0023319100000000 ] - [ 0.0000208400000000, 0.0005309900000000, 0.0023324500000000 ] - [ -0.0000039000000000, 0.0005303500000000, 0.0023321700000000 ] - [ 0.0000030400000000, 0.0005305100000000, 0.0023320500000000 ] - [ -0.0000019900000000, -0.0005306700000000, 0.0023322500000000 ] - [ -0.0000003600000000, -0.0005307000000000, 0.0023327900000000 ] - [ -0.0000020000000000, -0.0005307500000000, 0.0023323400000000 ] - [ -0.0000003700000000, -0.0005309200000000, 0.0023321500000000 ] - [ -0.0000185600000000, -0.0000168600000000, 0.0014218500000000 ] - [ -0.0000195900000000, 0.0000162400000000, 0.0013713700000000 ] - [ 0.0000006400000000, -0.0000100500000000, 0.0013898000000000 ] - [ 0.0000007100000000, 0.0000108100000000, 0.0014063900000000 ] - [ -0.0002208400000000, -0.0000045600000000, -0.0014027400000000 ] - [ 0.0000116100000000, 0.0000009000000000, -0.0013990900000000 ] - [ 0.0000062400000000, 0.0000006300000000, -0.0013976800000000 ] - [ -0.0000274400000000, 0.0000006500000000, -0.0013978400000000 ] - [ 0.0002329500000000, -0.0000398100000000, 0.0012199100000000 ] - [ 0.0002319200000000, 0.0000343200000000, 0.0015746000000000 ] - [ -0.0000015100000000, 0.0000147800000000, 0.0014054100000000 ] - [ -0.0000016100000000, -0.0000125700000000, 0.0013909000000000 ] - [ 0.0000203100000000, -0.0000007900000000, -0.0013983200000000 ] - [ -0.0000289000000000, -0.0000005200000000, -0.0013974000000000 ] - [ 0.0000063000000000, 0.0000003000000000, -0.0013976700000000 ] - [ -0.0000055900000000, 0.0000003000000000, -0.0013976700000000 ] - [ 0.0002767600000000, 0.0000031100000000, 0.0014009300000000 ] - [ -0.0009121100000000, -0.0000002800000000, 0.0013996300000000 ] - [ 0.0000025000000000, 0.0000013700000000, 0.0013979000000000 ] - [ -0.0000024600000000, 0.0000005700000000, 0.0013977000000000 ] - [ 0.0000640000000000, 0.0002100100000000, -0.0010830500000000 ] - [ 0.0000647700000000, -0.0002109100000000, -0.0017112600000000 ] - [ 0.0000021400000000, 0.0000008500000000, -0.0013999500000000 ] - [ 0.0000019600000000, -0.0000001800000000, -0.0013964700000000 ] - [ 0.0003728200000000, 0.0000073800000000, 0.0014149800000000 ] - [ -0.0000646600000000, -0.0000005300000000, 0.0013993200000000 ] - [ 0.0000091300000000, 0.0000003400000000, 0.0013975900000000 ] - [ -0.0000084300000000, 0.0000003500000000, 0.0013975600000000 ] - [ 0.0011418500000000, 0.0007742800000000, -0.0006531500000000 ] - [ 0.0011906500000000, -0.0008118700000000, -0.0021634100000000 ] - [ 0.0000001300000000, 0.0000427100000000, -0.0014015800000000 ] - [ 0.0000000200000000, -0.0000406700000000, -0.0013950300000000 ] - [ 0.0000691300000000, -0.0000830200000000, 0.0000725100000000 ] - [ -0.0001161200000000, 0.0001051800000000, 0.0000004800000000 ] - [ 0.0000027600000000, -0.0000038000000000, -0.0000009100000000 ] - [ -0.0000032100000000, 0.0000022200000000, 0.0000007800000000 ] - [ -0.0000839300000000, -0.0000004600000000, 0.0000001000000000 ] - [ 0.0000557600000000, -0.0000002300000000, 0.0000001200000000 ] - [ 0.0000043200000000, 0.0000003700000000, -0.0000000500000000 ] - [ 0.0000050900000000, 0.0000002500000000, 0.0000000300000000 ] - [ -0.0000057800000000, 0.0000448500000000, 0.0000226200000000 ] - [ 0.0000026700000000, -0.0000338600000000, -0.0000181700000000 ] - [ -0.0000010300000000, 0.0000317000000000, 0.0000210300000000 ] - [ -0.0000285500000000, -0.0000112800000000, 0.0000035300000000 ] - [ 0.0001019600000000, -0.0000497400000000, 0.0000635700000000 ] - [ -0.0000760400000000, -0.0000445700000000, 0.0000365300000000 ] - [ -0.0004776700000000, 0.0007936200000000, 0.0008325200000000 ] - [ -0.0000228000000000, 0.0000211500000000, -0.0000161500000000 ] - [ 0.0051818000000000, 0.0001464900000000, -0.0001138800000000 ] - [ 0.0000535300000000, -0.0000003700000000, 0.0000010100000000 ] - [ -0.0000197500000000, 0.0000005100000000, -0.0000001000000000 ] - [ 0.0000032700000000, 0.0000006100000000, 0.0000001200000000 ] - [ 0.0351262600000000, 0.0165706100000000, 0.0228370600000000 ] - [ -0.0007885500000000, 0.0005043400000000, 0.0006219200000000 ] - [ 0.0000045700000000, 0.0000017200000000, 0.0000003900000000 ] - [ -0.0000020600000000, -0.0000009600000000, 0.0000029100000000 ] - [ 0.0340465300000000, -0.0158907200000000, -0.0216191200000000 ] - [ -0.0007933800000000, -0.0005024300000000, -0.0006017700000000 ] - [ 0.0000034600000000, -0.0000022000000000, -0.0000006600000000 ] - [ -0.0000031700000000, 0.0000006400000000, -0.0000029700000000 ] - [ -0.0004937200000000, -0.0003552200000000, 0.0014979000000000 ] - [ -0.0004945000000000, 0.0003599400000000, -0.0014951500000000 ] - [ -0.0000334200000000, 0.0000013700000000, 0.0000005300000000 ] - [ -0.0000334000000000, -0.0000002900000000, -0.0000015800000000 ] - [ 0.0001023000000000, 0.0000495600000000, -0.0000625600000000 ] - [ -0.0000751600000000, 0.0000436600000000, -0.0000366600000000 ] - [ -0.0004695400000000, -0.0007864500000000, -0.0008274100000000 ] - [ -0.0000226800000000, -0.0000222800000000, 0.0000156400000000 ] - [ -0.0000057800000000, -0.0000450600000000, -0.0000227300000000 ] - [ 0.0000022600000000, 0.0000339600000000, 0.0000179000000000 ] - [ -0.0000014600000000, -0.0000309300000000, -0.0000205100000000 ] - [ -0.0000293500000000, 0.0000114600000000, -0.0000034200000000 ] - [ -0.0000185100000000, -0.0001192400000000, -0.0000077100000000 ] - [ -0.0000181600000000, 0.0001191400000000, 0.0000073600000000 ] - [ 0.0000008800000000, 0.0000112600000000, 0.0000068000000000 ] - [ 0.0000009200000000, -0.0000104800000000, -0.0000069400000000 ] - [ 0.0000684600000000, 0.0000834700000000, -0.0000713000000000 ] - [ -0.0001185500000000, -0.0001063900000000, -0.0000005400000000 ] - [ 0.0000030600000000, 0.0000037000000000, 0.0000005800000000 ] - [ -0.0000026400000000, -0.0000024800000000, -0.0000008700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0865199000000000, -0.0036287400000000 ] - [ 0.0000000000000000, -0.0006889100000000, -0.0022947900000000 ] - [ 0.0000000000000000, -0.0004615900000000, -0.0023262800000000 ] - [ 0.0000000000000000, -0.0004427000000000, -0.0023112100000000 ] - [ 0.0000000000000000, 0.0006157400000000, -0.0023076300000000 ] - [ 0.0000000000000000, 0.0005690400000000, -0.0023074900000000 ] - [ 0.0000000000000000, 0.0045907300000000, -0.0023696800000000 ] - [ 0.0000000000000000, 0.0003975500000000, -0.0023545400000000 ] - [ 0.0000042100000000, 0.0005768000000000, 0.0023191700000000 ] - [ -0.0000042100000000, 0.0005768000000000, 0.0023191700000000 ] - [ 0.0000538900000000, 0.0004517200000000, 0.0023895300000000 ] - [ -0.0000538900000000, 0.0004517200000000, 0.0023895300000000 ] - [ 0.0000318800000000, -0.0006478200000000, 0.0024117700000000 ] - [ -0.0000318800000000, -0.0006478200000000, 0.0024117700000000 ] - [ 0.0000076600000000, -0.0004832300000000, 0.0023243300000000 ] - [ -0.0000076600000000, -0.0004832300000000, 0.0023243300000000 ] - [ 0.0000000000000000, -0.0003774700000000, -0.0024054500000000 ] - [ 0.0000000000000000, -0.0005185200000000, -0.0022742000000000 ] - [ 0.0000000000000000, -0.0003777700000000, -0.0025345400000000 ] - [ 0.0000000000000000, -0.0005188400000000, -0.0023210600000000 ] - [ 0.0000000000000000, 0.0005005000000000, -0.0022451800000000 ] - [ 0.0000000000000000, 0.0004577800000000, -0.0021796800000000 ] - [ 0.0000000000000000, 0.0005594400000000, -0.0023684300000000 ] - [ 0.0000000000000000, 0.0005595700000000, -0.0023510000000000 ] - [ -0.0056241400000000, 0.0009771600000000, 0.0086253200000000 ] - [ 0.0056241400000000, 0.0009771600000000, 0.0086253200000000 ] - [ 0.0000094700000000, 0.0006439900000000, 0.0022946800000000 ] - [ -0.0000094700000000, 0.0006439900000000, 0.0022946800000000 ] - [ -0.0000238800000000, -0.0006339700000000, 0.0021955200000000 ] - [ 0.0000238800000000, -0.0006339700000000, 0.0021955200000000 ] - [ -0.0003377900000000, -0.0006330700000000, 0.0025940400000000 ] - [ 0.0003377900000000, -0.0006330700000000, 0.0025940400000000 ] - [ -0.0000641500000000, -0.0006545000000000, -0.0023709200000000 ] - [ 0.0000641500000000, -0.0006545000000000, -0.0023709200000000 ] - [ 0.0000046900000000, -0.0004786000000000, -0.0023300300000000 ] - [ -0.0000046900000000, -0.0004786000000000, -0.0023300300000000 ] - [ -0.0000091500000000, 0.0005727800000000, -0.0023184900000000 ] - [ 0.0000091500000000, 0.0005727800000000, -0.0023184900000000 ] - [ 0.0000238100000000, 0.0005023100000000, -0.0023859500000000 ] - [ -0.0000238100000000, 0.0005023100000000, -0.0023859500000000 ] - [ 0.0000000000000000, 0.0006246700000000, 0.0023550200000000 ] - [ 0.0000000000000000, 0.0006363800000000, 0.0024093500000000 ] - [ 0.0000000000000000, 0.0105947000000000, -0.0105263400000000 ] - [ 0.0000000000000000, 0.0004241500000000, 0.0023056900000000 ] - [ 0.0000000000000000, -0.0057548900000000, 0.0020142400000000 ] - [ 0.0000000000000000, -0.0002791100000000, 0.0020207300000000 ] - [ 0.0000000000000000, -0.0004543400000000, 0.0023552300000000 ] - [ 0.0000000000000000, -0.0004751100000000, 0.0023198500000000 ] - [ -0.0002198100000000, -0.0000413700000000, -0.0025678500000000 ] - [ 0.0002198100000000, -0.0000413700000000, -0.0025678500000000 ] - [ 0.0003552700000000, -0.0000447700000000, -0.0021580200000000 ] - [ -0.0003552700000000, -0.0000447700000000, -0.0021580200000000 ] - [ -0.0017806800000000, 0.0012579000000000, -0.0024230000000000 ] - [ 0.0017806800000000, 0.0012579000000000, -0.0024230000000000 ] - [ -0.0000085900000000, 0.0005645800000000, -0.0023629600000000 ] - [ 0.0000085900000000, 0.0005645800000000, -0.0023629600000000 ] - [ 0.0000000000000000, 0.0008703400000000, 0.0020679700000000 ] - [ 0.0000000000000000, 0.0005191600000000, 0.0023184700000000 ] - [ 0.0000000000000000, 0.0006575700000000, 0.0022783100000000 ] - [ 0.0000000000000000, 0.0005575900000000, 0.0023526400000000 ] - [ 0.0000000000000000, -0.0005270100000000, 0.0022733100000000 ] - [ 0.0000000000000000, -0.0005111200000000, 0.0023102700000000 ] - [ 0.0000000000000000, -0.0005276400000000, 0.0024168600000000 ] - [ 0.0000000000000000, -0.0005113800000000, 0.0023295000000000 ] - [ 0.0000700700000000, 0.0000182200000000, 0.0014532100000000 ] - [ -0.0000700700000000, 0.0000182200000000, 0.0014532100000000 ] - [ -0.0000045700000000, -0.0000513400000000, 0.0013635200000000 ] - [ 0.0000045700000000, -0.0000513400000000, 0.0013635200000000 ] - [ 0.0000000000000000, 0.0026394400000000, -0.0023635100000000 ] - [ 0.0000000000000000, 0.0000253100000000, -0.0013118500000000 ] - [ 0.0000000000000000, -0.0000146700000000, -0.0014698500000000 ] - [ 0.0000000000000000, -0.0000844100000000, -0.0014155100000000 ] - [ -0.0000459200000000, 0.0004024500000000, 0.0012924900000000 ] - [ 0.0000459200000000, 0.0004024500000000, 0.0012924900000000 ] - [ -0.0000004000000000, -0.0001177200000000, 0.0013870100000000 ] - [ 0.0000004000000000, -0.0001177200000000, 0.0013870100000000 ] - [ 0.0000000000000000, 0.0003630500000000, -0.0012322400000000 ] - [ 0.0000000000000000, 0.0001135400000000, -0.0014325900000000 ] - [ 0.0000000000000000, -0.0000868000000000, -0.0014095200000000 ] - [ 0.0000000000000000, -0.0000705200000000, -0.0014112200000000 ] - [ 0.0000000000000000, 0.0002482200000000, 0.0015646100000000 ] - [ 0.0000000000000000, -0.0003006700000000, 0.0013973200000000 ] - [ 0.0000000000000000, -0.0007146900000000, 0.0013860600000000 ] - [ 0.0000000000000000, -0.0000469300000000, 0.0014230800000000 ] - [ -0.0000470600000000, -0.0001003100000000, -0.0016262600000000 ] - [ 0.0000470600000000, -0.0001003100000000, -0.0016262600000000 ] - [ -0.0000506900000000, -0.0000649100000000, -0.0013573000000000 ] - [ 0.0000506900000000, -0.0000649100000000, -0.0013573000000000 ] - [ 0.0000000000000000, 0.0006393800000000, 0.0031229600000000 ] - [ 0.0000000000000000, 0.0000919000000000, 0.0013846400000000 ] - [ 0.0000000000000000, -0.0000879300000000, 0.0014122700000000 ] - [ 0.0000000000000000, -0.0000685900000000, 0.0014092900000000 ] - [ 0.0007453400000000, 0.0004231600000000, -0.0009502300000000 ] - [ -0.0007453400000000, 0.0004231600000000, -0.0009502300000000 ] - [ 0.0000024600000000, -0.0001421600000000, -0.0013867100000000 ] - [ -0.0000024600000000, -0.0001421600000000, -0.0013867100000000 ] - [ -0.0001865300000000, -0.0000341700000000, -0.0000150500000000 ] - [ -0.0000890700000000, 0.0000085300000000, -0.0000420900000000 ] - [ 0.0000621300000000, 0.0000092700000000, 0.0000118500000000 ] - [ 0.0000403800000000, 0.0000200100000000, 0.0000013000000000 ] - [ 0.0000000000000000, -0.0002260000000000, -0.0000775700000000 ] - [ 0.0000000000000000, -0.0000137300000000, -0.0000048600000000 ] - [ 0.0000000000000000, -0.0001768700000000, -0.0000559400000000 ] - [ 0.0000000000000000, -0.0000264600000000, -0.0000018700000000 ] - [ -0.0000491300000000, 0.0000161700000000, 0.0000178100000000 ] - [ -0.0000366500000000, 0.0000202600000000, 0.0000005300000000 ] - [ 0.0000312300000000, 0.0001199800000000, 0.0000322800000000 ] - [ -0.0000104700000000, -0.0000403200000000, -0.0000132100000000 ] - [ 0.0001015000000000, -0.0000240000000000, 0.0000463400000000 ] - [ 0.0000461000000000, 0.0000438900000000, -0.0000449900000000 ] - [ -0.0003122800000000, -0.0007892100000000, 0.0012264900000000 ] - [ -0.0001246000000000, 0.0000567000000000, -0.0000759800000000 ] - [ 0.0000000000000000, 0.0433103300000000, -0.0255640500000000 ] - [ 0.0000000000000000, 0.0001805900000000, 0.0000815400000000 ] - [ 0.0000000000000000, -0.0000838800000000, -0.0000216000000000 ] - [ 0.0000000000000000, -0.0000897900000000, 0.0000019600000000 ] - [ 0.0155061700000000, 0.0144558700000000, 0.0132974500000000 ] - [ -0.0005768300000000, -0.0003880400000000, -0.0012040900000000 ] - [ -0.0000794100000000, 0.0000370800000000, 0.0000162700000000 ] - [ -0.0000760600000000, 0.0000094700000000, -0.0000079800000000 ] - [ -0.0155061700000000, 0.0144558700000000, 0.0132974500000000 ] - [ 0.0005768300000000, -0.0003880400000000, -0.0012040900000000 ] - [ 0.0000794100000000, 0.0000370800000000, 0.0000162700000000 ] - [ 0.0000760600000000, 0.0000094700000000, -0.0000079800000000 ] - [ 0.0008475600000000, -0.0007013000000000, 0.0000444000000000 ] - [ -0.0008475600000000, -0.0007013000000000, 0.0000444000000000 ] - [ 0.0000976900000000, -0.0000380100000000, 0.0000509800000000 ] - [ -0.0000976900000000, -0.0000380100000000, 0.0000509800000000 ] - [ -0.0001015000000000, -0.0000240000000000, 0.0000463400000000 ] - [ -0.0000461000000000, 0.0000438900000000, -0.0000449900000000 ] - [ 0.0003122800000000, -0.0007892100000000, 0.0012264900000000 ] - [ 0.0001246000000000, 0.0000567000000000, -0.0000759800000000 ] - [ 0.0000491300000000, 0.0000161700000000, 0.0000178100000000 ] - [ 0.0000366500000000, 0.0000202600000000, 0.0000005300000000 ] - [ -0.0000312300000000, 0.0001199800000000, 0.0000322800000000 ] - [ 0.0000104700000000, -0.0000403200000000, -0.0000132100000000 ] - [ 0.0000866900000000, 0.0001332300000000, 0.0000324200000000 ] - [ -0.0000866900000000, 0.0001332300000000, 0.0000324200000000 ] - [ 0.0000003300000000, -0.0000669200000000, -0.0000039900000000 ] - [ -0.0000003300000000, -0.0000669200000000, -0.0000039900000000 ] - [ 0.0001865300000000, -0.0000341700000000, -0.0000150500000000 ] - [ 0.0000890700000000, 0.0000085300000000, -0.0000420900000000 ] - [ -0.0000621300000000, 0.0000092700000000, 0.0000118500000000 ] - [ -0.0000403800000000, 0.0000200100000000, 0.0000013000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0873180300000000, -0.0032580000000000 ] - [ 0.0000000000000000, -0.0003755700000000, -0.0023701500000000 ] - [ 0.0000000000000000, -0.0005989700000000, -0.0023377500000000 ] - [ 0.0000000000000000, -0.0006177900000000, -0.0023530100000000 ] - [ 0.0000000000000000, 0.0004479900000000, -0.0023543200000000 ] - [ 0.0000000000000000, 0.0004929000000000, -0.0023569900000000 ] - [ 0.0000000000000000, -0.0036163700000000, -0.0023253400000000 ] - [ 0.0000000000000000, 0.0006617300000000, -0.0023071800000000 ] - [ -0.0000041100000000, 0.0004851400000000, 0.0023451900000000 ] - [ 0.0000041100000000, 0.0004851400000000, 0.0023451900000000 ] - [ -0.0000541600000000, 0.0006084800000000, 0.0022739100000000 ] - [ 0.0000541600000000, 0.0006084800000000, 0.0022739100000000 ] - [ -0.0000317800000000, -0.0004135700000000, 0.0022520100000000 ] - [ 0.0000317800000000, -0.0004135700000000, 0.0022520100000000 ] - [ -0.0000077100000000, -0.0005777400000000, 0.0023407500000000 ] - [ 0.0000077100000000, -0.0005777400000000, 0.0023407500000000 ] - [ 0.0000000000000000, -0.0006833700000000, -0.0022586900000000 ] - [ 0.0000000000000000, -0.0005428200000000, -0.0023898700000000 ] - [ 0.0000000000000000, -0.0006836800000000, -0.0021314900000000 ] - [ 0.0000000000000000, -0.0005431600000000, -0.0023447700000000 ] - [ 0.0000000000000000, 0.0005597800000000, -0.0024199000000000 ] - [ 0.0000000000000000, 0.0006034500000000, -0.0024856400000000 ] - [ 0.0000000000000000, 0.0005020200000000, -0.0022971400000000 ] - [ 0.0000000000000000, 0.0005018400000000, -0.0023145100000000 ] - [ 0.0055646200000000, 0.0000776500000000, -0.0039311600000000 ] - [ -0.0055646200000000, 0.0000776500000000, -0.0039311600000000 ] - [ -0.0000095400000000, 0.0004184300000000, 0.0023695300000000 ] - [ 0.0000095400000000, 0.0004184300000000, 0.0023695300000000 ] - [ 0.0000245300000000, -0.0004274300000000, 0.0024684800000000 ] - [ -0.0000245300000000, -0.0004274300000000, 0.0024684800000000 ] - [ 0.0003420800000000, -0.0004265000000000, 0.0020678800000000 ] - [ -0.0003420800000000, -0.0004265000000000, 0.0020678800000000 ] - [ 0.0000632600000000, -0.0004083100000000, -0.0022943800000000 ] - [ -0.0000632600000000, -0.0004083100000000, -0.0022943800000000 ] - [ -0.0000046300000000, -0.0005824300000000, -0.0023345500000000 ] - [ 0.0000046300000000, -0.0005824300000000, -0.0023345500000000 ] - [ 0.0000085200000000, 0.0004894000000000, -0.0023468600000000 ] - [ -0.0000085200000000, 0.0004894000000000, -0.0023468600000000 ] - [ -0.0000234400000000, 0.0005584300000000, -0.0022791700000000 ] - [ 0.0000234400000000, 0.0005584300000000, -0.0022791700000000 ] - [ 0.0000000000000000, 0.0004377500000000, 0.0023089100000000 ] - [ 0.0000000000000000, 0.0004265000000000, 0.0022562800000000 ] - [ 0.0000000000000000, -0.0096524200000000, 0.0153167200000000 ] - [ 0.0000000000000000, 0.0006358300000000, 0.0023570000000000 ] - [ 0.0000000000000000, 0.0047160100000000, 0.0025491000000000 ] - [ 0.0000000000000000, -0.0007836000000000, 0.0026426000000000 ] - [ 0.0000000000000000, -0.0006056100000000, 0.0023102600000000 ] - [ 0.0000000000000000, -0.0005854500000000, 0.0023445100000000 ] - [ 0.0002174500000000, -0.0010132900000000, -0.0020993500000000 ] - [ -0.0002174500000000, -0.0010132900000000, -0.0020993500000000 ] - [ -0.0003556700000000, -0.0010166600000000, -0.0025064700000000 ] - [ 0.0003556700000000, -0.0010166600000000, -0.0025064700000000 ] - [ 0.0017813200000000, -0.0002012200000000, -0.0022344400000000 ] - [ -0.0017813200000000, -0.0002012200000000, -0.0022344400000000 ] - [ 0.0000086500000000, 0.0004979100000000, -0.0023018900000000 ] - [ -0.0000086500000000, 0.0004979100000000, -0.0023018900000000 ] - [ 0.0000000000000000, 0.0001895700000000, 0.0025914700000000 ] - [ 0.0000000000000000, 0.0005419600000000, 0.0023456200000000 ] - [ 0.0000000000000000, 0.0004040800000000, 0.0023868000000000 ] - [ 0.0000000000000000, 0.0005039600000000, 0.0023123800000000 ] - [ 0.0000000000000000, -0.0005331300000000, 0.0023891000000000 ] - [ 0.0000000000000000, -0.0005499500000000, 0.0023546300000000 ] - [ 0.0000000000000000, -0.0005337400000000, 0.0022488400000000 ] - [ 0.0000000000000000, -0.0005502100000000, 0.0023358100000000 ] - [ -0.0000680500000000, -0.0000182200000000, 0.0013436700000000 ] - [ 0.0000680500000000, -0.0000182200000000, 0.0013436700000000 ] - [ 0.0000044700000000, 0.0000510800000000, 0.0014308000000000 ] - [ -0.0000044700000000, 0.0000510800000000, 0.0014308000000000 ] - [ 0.0000000000000000, -0.0025333300000000, -0.0004613200000000 ] - [ 0.0000000000000000, -0.0000245600000000, -0.0014838100000000 ] - [ 0.0000000000000000, 0.0000100700000000, -0.0013279300000000 ] - [ 0.0000000000000000, 0.0000830900000000, -0.0013815200000000 ] - [ 0.0000406800000000, -0.0003998200000000, 0.0015065300000000 ] - [ -0.0000406800000000, -0.0003998200000000, 0.0015065300000000 ] - [ 0.0000005900000000, 0.0001160600000000, 0.0014090300000000 ] - [ -0.0000005900000000, 0.0001160600000000, 0.0014090300000000 ] - [ 0.0000000000000000, -0.0003630900000000, -0.0015579400000000 ] - [ 0.0000000000000000, -0.0001125200000000, -0.0013619200000000 ] - [ 0.0000000000000000, 0.0000857800000000, -0.0013861700000000 ] - [ 0.0000000000000000, 0.0000695300000000, -0.0013844500000000 ] - [ 0.0000000000000000, -0.0002484800000000, 0.0012274600000000 ] - [ 0.0000000000000000, 0.0002998800000000, 0.0013995800000000 ] - [ 0.0000000000000000, 0.0007124100000000, 0.0014120800000000 ] - [ 0.0000000000000000, 0.0000455800000000, 0.0013738900000000 ] - [ 0.0000467800000000, 0.0000995500000000, -0.0011705900000000 ] - [ -0.0000467800000000, 0.0000995500000000, -0.0011705900000000 ] - [ 0.0000507900000000, 0.0000645300000000, -0.0014370000000000 ] - [ -0.0000507900000000, 0.0000645300000000, -0.0014370000000000 ] - [ 0.0000000000000000, -0.0006435900000000, -0.0003614100000000 ] - [ 0.0000000000000000, -0.0000912800000000, 0.0014117000000000 ] - [ 0.0000000000000000, 0.0000867500000000, 0.0013835700000000 ] - [ 0.0000000000000000, 0.0000677500000000, 0.0013863500000000 ] - [ -0.0007636900000000, -0.0004210800000000, -0.0018589300000000 ] - [ 0.0007636900000000, -0.0004210800000000, -0.0018589300000000 ] - [ -0.0000021900000000, 0.0001400400000000, -0.0014093300000000 ] - [ 0.0000021900000000, 0.0001400400000000, -0.0014093300000000 ] - [ 0.0001851300000000, 0.0000352300000000, 0.0000138500000000 ] - [ 0.0000887500000000, -0.0000086500000000, 0.0000426700000000 ] - [ -0.0000614800000000, -0.0000092200000000, -0.0000118000000000 ] - [ -0.0000399000000000, -0.0000198900000000, -0.0000012600000000 ] - [ 0.0000000000000000, 0.0002263700000000, 0.0000769800000000 ] - [ 0.0000000000000000, 0.0000134900000000, 0.0000048300000000 ] - [ 0.0000000000000000, 0.0001758700000000, 0.0000565600000000 ] - [ 0.0000000000000000, 0.0000262900000000, 0.0000020100000000 ] - [ 0.0000476000000000, -0.0000165700000000, -0.0000177600000000 ] - [ 0.0000365500000000, -0.0000199700000000, -0.0000005800000000 ] - [ -0.0000294000000000, -0.0001207400000000, -0.0000327400000000 ] - [ 0.0000111300000000, 0.0000399900000000, 0.0000136100000000 ] - [ -0.0001001500000000, 0.0000248800000000, -0.0000458500000000 ] - [ -0.0000454000000000, -0.0000447300000000, 0.0000438200000000 ] - [ 0.0003155600000000, 0.0007878200000000, -0.0012118500000000 ] - [ 0.0001239700000000, -0.0000572000000000, 0.0000765700000000 ] - [ 0.0000000000000000, -0.0450816400000000, 0.0272564700000000 ] - [ 0.0000000000000000, -0.0001788300000000, -0.0000799300000000 ] - [ 0.0000000000000000, 0.0000821900000000, 0.0000203300000000 ] - [ 0.0000000000000000, 0.0000886000000000, -0.0000019600000000 ] - [ -0.0153031500000000, -0.0144361900000000, -0.0130459700000000 ] - [ 0.0005780000000000, 0.0003877600000000, 0.0012045300000000 ] - [ 0.0000781800000000, -0.0000368000000000, -0.0000163500000000 ] - [ 0.0000749900000000, -0.0000090600000000, 0.0000080800000000 ] - [ 0.0153031500000000, -0.0144361900000000, -0.0130459700000000 ] - [ -0.0005780000000000, 0.0003877600000000, 0.0012045300000000 ] - [ -0.0000781800000000, -0.0000368000000000, -0.0000163500000000 ] - [ -0.0000749900000000, -0.0000090600000000, 0.0000080800000000 ] - [ -0.0008466500000000, 0.0006901300000000, -0.0000276400000000 ] - [ 0.0008466500000000, 0.0006901300000000, -0.0000276400000000 ] - [ -0.0000961100000000, 0.0000372500000000, -0.0000510500000000 ] - [ 0.0000961100000000, 0.0000372500000000, -0.0000510500000000 ] - [ 0.0001001500000000, 0.0000248800000000, -0.0000458500000000 ] - [ 0.0000454000000000, -0.0000447300000000, 0.0000438200000000 ] - [ -0.0003155600000000, 0.0007878200000000, -0.0012118500000000 ] - [ -0.0001239700000000, -0.0000572000000000, 0.0000765700000000 ] - [ -0.0000476000000000, -0.0000165700000000, -0.0000177600000000 ] - [ -0.0000365500000000, -0.0000199700000000, -0.0000005800000000 ] - [ 0.0000294000000000, -0.0001207400000000, -0.0000327400000000 ] - [ -0.0000111300000000, 0.0000399900000000, 0.0000136100000000 ] - [ -0.0000875400000000, -0.0001324200000000, -0.0000323200000000 ] - [ 0.0000875400000000, -0.0001324200000000, -0.0000323200000000 ] - [ -0.0000003300000000, 0.0000659900000000, 0.0000039800000000 ] - [ 0.0000003300000000, 0.0000659900000000, 0.0000039800000000 ] - [ -0.0001851300000000, 0.0000352300000000, 0.0000138500000000 ] - [ -0.0000887500000000, -0.0000086500000000, 0.0000426700000000 ] - [ 0.0000614800000000, -0.0000092200000000, -0.0000118000000000 ] - [ 0.0000399000000000, -0.0000198900000000, -0.0000012600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0006899100000000, -0.1246681000000000 ] - [ 0.0000000000000000, -0.0004889900000000, -0.0024164400000000 ] - [ 0.0000000000000000, -0.0005253400000000, -0.0023456100000000 ] - [ 0.0000000000000000, -0.0005099100000000, -0.0023814000000000 ] - [ 0.0000000000000000, 0.0005077600000000, -0.0025223500000000 ] - [ 0.0000000000000000, 0.0005056700000000, -0.0023259400000000 ] - [ 0.0000000000000000, 0.0005609700000000, -0.0042259500000000 ] - [ 0.0000000000000000, 0.0005538800000000, -0.0026494300000000 ] - [ 0.0000299500000000, 0.0005179500000000, 0.0023155600000000 ] - [ -0.0000299500000000, 0.0005179500000000, 0.0023155600000000 ] - [ -0.0000184100000000, 0.0005881100000000, 0.0025432500000000 ] - [ 0.0000184100000000, 0.0005881100000000, 0.0025432500000000 ] - [ 0.0001254400000000, -0.0006097100000000, 0.0025513200000000 ] - [ -0.0001254400000000, -0.0006097100000000, 0.0025513200000000 ] - [ -0.0000026300000000, -0.0005225800000000, 0.0023213600000000 ] - [ 0.0000026300000000, -0.0005225800000000, 0.0023213600000000 ] - [ 0.0000000000000000, -0.0007286700000000, -0.0021972100000000 ] - [ 0.0000000000000000, -0.0005186600000000, -0.0022451200000000 ] - [ 0.0000000000000000, -0.0006041400000000, -0.0021942300000000 ] - [ 0.0000000000000000, -0.0004736500000000, -0.0022463700000000 ] - [ 0.0000000000000000, 0.0004428600000000, -0.0023591400000000 ] - [ 0.0000000000000000, 0.0003795000000000, -0.0020589200000000 ] - [ 0.0000000000000000, 0.0005655200000000, -0.0022761900000000 ] - [ 0.0000000000000000, 0.0005488400000000, -0.0023180700000000 ] - [ -0.0114695800000000, 0.0068550400000000, 0.0123843900000000 ] - [ 0.0114695800000000, 0.0068550400000000, 0.0123843900000000 ] - [ -0.0000008300000000, 0.0004929700000000, 0.0023937000000000 ] - [ 0.0000008300000000, 0.0004929700000000, 0.0023937000000000 ] - [ -0.0000085800000000, -0.0007912800000000, 0.0021018400000000 ] - [ 0.0000085800000000, -0.0007912800000000, 0.0021018400000000 ] - [ 0.0002671200000000, -0.0003947800000000, 0.0021021400000000 ] - [ -0.0002671200000000, -0.0003947800000000, 0.0021021400000000 ] - [ 0.0000902300000000, -0.0005702100000000, -0.0022582200000000 ] - [ -0.0000902300000000, -0.0005702100000000, -0.0022582200000000 ] - [ -0.0000004100000000, -0.0005285100000000, -0.0023122600000000 ] - [ 0.0000004100000000, -0.0005285100000000, -0.0023122600000000 ] - [ 0.0000260000000000, 0.0005167300000000, -0.0022739700000000 ] - [ -0.0000260000000000, 0.0005167300000000, -0.0022739700000000 ] - [ -0.0000238200000000, 0.0005836300000000, -0.0023469200000000 ] - [ 0.0000238200000000, 0.0005836300000000, -0.0023469200000000 ] - [ 0.0000000000000000, 0.0005533100000000, 0.0024153900000000 ] - [ 0.0000000000000000, 0.0006076500000000, 0.0024403200000000 ] - [ 0.0000000000000000, -0.0124898200000000, 0.0121381400000000 ] - [ 0.0000000000000000, 0.0005055100000000, 0.0024844600000000 ] - [ 0.0000000000000000, -0.0002600600000000, 0.0277600500000000 ] - [ 0.0000000000000000, -0.0002227600000000, 0.0019579700000000 ] - [ 0.0000000000000000, -0.0005530700000000, 0.0022976600000000 ] - [ 0.0000000000000000, -0.0005185100000000, 0.0023428800000000 ] - [ -0.0001963300000000, -0.0003580800000000, -0.0023525400000000 ] - [ 0.0001963300000000, -0.0003580800000000, -0.0023525400000000 ] - [ -0.0000440600000000, -0.0007654700000000, -0.0023522100000000 ] - [ 0.0000440600000000, -0.0007654700000000, -0.0023522100000000 ] - [ -0.0000305200000000, 0.0006206100000000, -0.0038858500000000 ] - [ 0.0000305200000000, 0.0006206100000000, -0.0038858500000000 ] - [ 0.0000156200000000, 0.0005614000000000, -0.0023296100000000 ] - [ -0.0000156200000000, 0.0005614000000000, -0.0023296100000000 ] - [ 0.0000000000000000, 0.0002729600000000, 0.0027488300000000 ] - [ 0.0000000000000000, 0.0005168200000000, 0.0023180300000000 ] - [ 0.0000000000000000, 0.0004763700000000, 0.0023847600000000 ] - [ 0.0000000000000000, 0.0005507400000000, 0.0023174400000000 ] - [ 0.0000000000000000, -0.0006154500000000, 0.0023892800000000 ] - [ 0.0000000000000000, -0.0005272100000000, 0.0023216400000000 ] - [ 0.0000000000000000, -0.0004738300000000, 0.0023890700000000 ] - [ 0.0000000000000000, -0.0005086500000000, 0.0023212400000000 ] - [ -0.0001030900000000, 0.0001541300000000, 0.0013665200000000 ] - [ 0.0001030900000000, 0.0001541300000000, 0.0013665200000000 ] - [ -0.0000112900000000, -0.0000479200000000, 0.0014457300000000 ] - [ 0.0000112900000000, -0.0000479200000000, 0.0014457300000000 ] - [ 0.0000000000000000, 0.0003962700000000, -0.0013420300000000 ] - [ 0.0000000000000000, 0.0000300800000000, -0.0012448000000000 ] - [ 0.0000000000000000, -0.0000607000000000, -0.0013262600000000 ] - [ 0.0000000000000000, -0.0000128300000000, -0.0013657900000000 ] - [ -0.0003721500000000, -0.0001503500000000, 0.0017058300000000 ] - [ 0.0003721500000000, -0.0001503500000000, 0.0017058300000000 ] - [ -0.0000161200000000, -0.0000150800000000, 0.0013577600000000 ] - [ 0.0000161200000000, -0.0000150800000000, 0.0013577600000000 ] - [ 0.0000000000000000, -0.0002641400000000, -0.0015080700000000 ] - [ 0.0000000000000000, 0.0000267200000000, -0.0014516000000000 ] - [ 0.0000000000000000, 0.0000186900000000, -0.0014311600000000 ] - [ 0.0000000000000000, -0.0000107000000000, -0.0014404700000000 ] - [ 0.0000000000000000, 0.0004835800000000, 0.0017318300000000 ] - [ 0.0000000000000000, -0.0004727600000000, 0.0014352500000000 ] - [ 0.0000000000000000, 0.0004732600000000, 0.0014066500000000 ] - [ 0.0000000000000000, -0.0000330400000000, 0.0013600300000000 ] - [ -0.0001376900000000, -0.0001289000000000, -0.0017899600000000 ] - [ 0.0001376900000000, -0.0001289000000000, -0.0017899600000000 ] - [ 0.0000280500000000, -0.0000391000000000, -0.0014594600000000 ] - [ -0.0000280500000000, -0.0000391000000000, -0.0014594600000000 ] - [ 0.0000000000000000, 0.0008614600000000, 0.0027616500000000 ] - [ 0.0000000000000000, 0.0000099100000000, 0.0013716100000000 ] - [ 0.0000000000000000, 0.0000188900000000, 0.0014348600000000 ] - [ 0.0000000000000000, -0.0000059800000000, 0.0014366600000000 ] - [ -0.0005606500000000, -0.0002793000000000, -0.0012259000000000 ] - [ 0.0005606500000000, -0.0002793000000000, -0.0012259000000000 ] - [ -0.0000097500000000, -0.0000383500000000, -0.0013640200000000 ] - [ 0.0000097500000000, -0.0000383500000000, -0.0013640200000000 ] - [ 0.0000223000000000, -0.0001653300000000, -0.0000623100000000 ] - [ -0.0001972300000000, 0.0000786800000000, -0.0000696100000000 ] - [ 0.0000031900000000, 0.0000080400000000, -0.0000124400000000 ] - [ 0.0000133600000000, 0.0000044200000000, -0.0000008000000000 ] - [ 0.0000000000000000, 0.0002893600000000, -0.0000194200000000 ] - [ 0.0000000000000000, -0.0000038900000000, -0.0000079400000000 ] - [ 0.0000000000000000, 0.0000807700000000, -0.0000346800000000 ] - [ 0.0000000000000000, -0.0000322000000000, -0.0000109900000000 ] - [ 0.0000723400000000, 0.0000466700000000, -0.0000071600000000 ] - [ -0.0000186800000000, -0.0000061800000000, -0.0000040400000000 ] - [ -0.0001997500000000, 0.0000972300000000, 0.0000152500000000 ] - [ -0.0000668300000000, -0.0000039900000000, -0.0000318400000000 ] - [ 0.0000493000000000, -0.0000978200000000, 0.0000614700000000 ] - [ 0.0000508700000000, 0.0001417500000000, -0.0000654500000000 ] - [ 0.0006814600000000, 0.0003944300000000, -0.0013349300000000 ] - [ 0.0001134000000000, 0.0000248100000000, 0.0000805700000000 ] - [ 0.0000000000000000, -0.0246170900000000, 0.0261113200000000 ] - [ 0.0000000000000000, 0.0001659100000000, 0.0000832600000000 ] - [ 0.0000000000000000, 0.0000147000000000, 0.0000424100000000 ] - [ 0.0000000000000000, -0.0000550700000000, 0.0000154400000000 ] - [ 0.0202507400000000, 0.0121922000000000, 0.0259762100000000 ] - [ -0.0000478800000000, -0.0007557300000000, -0.0014381600000000 ] - [ 0.0000037800000000, -0.0000078400000000, -0.0000116100000000 ] - [ -0.0000040900000000, 0.0000175100000000, 0.0000137200000000 ] - [ -0.0202507400000000, 0.0121922000000000, 0.0259762100000000 ] - [ 0.0000478800000000, -0.0007557300000000, -0.0014381600000000 ] - [ -0.0000037800000000, -0.0000078400000000, -0.0000116100000000 ] - [ 0.0000040900000000, 0.0000175100000000, 0.0000137200000000 ] - [ 0.0007149500000000, 0.0003597600000000, -0.0014559100000000 ] - [ -0.0007149500000000, 0.0003597600000000, -0.0014559100000000 ] - [ -0.0001105300000000, -0.0000506200000000, -0.0000482000000000 ] - [ 0.0001105300000000, -0.0000506200000000, -0.0000482000000000 ] - [ -0.0000493000000000, -0.0000978200000000, 0.0000614700000000 ] - [ -0.0000508700000000, 0.0001417500000000, -0.0000654500000000 ] - [ -0.0006814600000000, 0.0003944300000000, -0.0013349300000000 ] - [ -0.0001134000000000, 0.0000248100000000, 0.0000805700000000 ] - [ -0.0000723400000000, 0.0000466700000000, -0.0000071600000000 ] - [ 0.0000186800000000, -0.0000061800000000, -0.0000040400000000 ] - [ 0.0001997500000000, 0.0000972300000000, 0.0000152500000000 ] - [ 0.0000668300000000, -0.0000039900000000, -0.0000318400000000 ] - [ 0.0001334000000000, 0.0000041800000000, -0.0000318900000000 ] - [ -0.0001334000000000, 0.0000041800000000, -0.0000318900000000 ] - [ 0.0000061900000000, -0.0000036100000000, -0.0000136000000000 ] - [ -0.0000061900000000, -0.0000036100000000, -0.0000136000000000 ] - [ -0.0000223000000000, -0.0001653300000000, -0.0000623100000000 ] - [ 0.0001972300000000, 0.0000786800000000, -0.0000696100000000 ] - [ -0.0000031900000000, 0.0000080400000000, -0.0000124400000000 ] - [ -0.0000133600000000, 0.0000044200000000, -0.0000008000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0002947700000000, 0.1167826800000000 ] - [ 0.0000000000000000, -0.0005641500000000, -0.0022377000000000 ] - [ 0.0000000000000000, -0.0005364500000000, -0.0023185200000000 ] - [ 0.0000000000000000, -0.0005515300000000, -0.0022833200000000 ] - [ 0.0000000000000000, 0.0005543800000000, -0.0021410300000000 ] - [ 0.0000000000000000, 0.0005549500000000, -0.0023383400000000 ] - [ 0.0000000000000000, 0.0005168900000000, -0.0004857100000000 ] - [ 0.0000000000000000, 0.0005064000000000, -0.0020117800000000 ] - [ -0.0000299100000000, 0.0005438000000000, 0.0023496100000000 ] - [ 0.0000299100000000, 0.0005438000000000, 0.0023496100000000 ] - [ 0.0000170400000000, 0.0004724200000000, 0.0021182100000000 ] - [ -0.0000170400000000, 0.0004724200000000, 0.0021182100000000 ] - [ -0.0001280000000000, -0.0004497800000000, 0.0021075200000000 ] - [ 0.0001280000000000, -0.0004497800000000, 0.0021075200000000 ] - [ 0.0000024700000000, -0.0005389000000000, 0.0023442200000000 ] - [ -0.0000024700000000, -0.0005389000000000, 0.0023442200000000 ] - [ 0.0000000000000000, -0.0003253900000000, -0.0024747000000000 ] - [ 0.0000000000000000, -0.0005423400000000, -0.0024200900000000 ] - [ 0.0000000000000000, -0.0004571700000000, -0.0024717600000000 ] - [ 0.0000000000000000, -0.0005891200000000, -0.0024213600000000 ] - [ 0.0000000000000000, 0.0006174800000000, -0.0023102100000000 ] - [ 0.0000000000000000, 0.0006854100000000, -0.0026123500000000 ] - [ 0.0000000000000000, 0.0004941800000000, -0.0023904800000000 ] - [ 0.0000000000000000, 0.0005121800000000, -0.0023477000000000 ] - [ 0.0113010300000000, -0.0057022600000000, -0.0076448600000000 ] - [ -0.0113010300000000, -0.0057022600000000, -0.0076448600000000 ] - [ 0.0000006500000000, 0.0005677400000000, 0.0022709700000000 ] - [ -0.0000006500000000, 0.0005677400000000, 0.0022709700000000 ] - [ 0.0000100900000000, -0.0002650100000000, 0.0025663100000000 ] - [ -0.0000100900000000, -0.0002650100000000, 0.0025663100000000 ] - [ -0.0002720000000000, -0.0006675400000000, 0.0025665900000000 ] - [ 0.0002720000000000, -0.0006675400000000, 0.0025665900000000 ] - [ -0.0000922300000000, -0.0004935400000000, -0.0024112300000000 ] - [ 0.0000922300000000, -0.0004935400000000, -0.0024112300000000 ] - [ 0.0000004400000000, -0.0005329500000000, -0.0023529900000000 ] - [ -0.0000004400000000, -0.0005329500000000, -0.0023529900000000 ] - [ -0.0000263500000000, 0.0005449500000000, -0.0023921600000000 ] - [ 0.0000263500000000, 0.0005449500000000, -0.0023921600000000 ] - [ 0.0000242800000000, 0.0004767400000000, -0.0023206000000000 ] - [ -0.0000242800000000, 0.0004767400000000, -0.0023206000000000 ] - [ 0.0000000000000000, 0.0005069200000000, 0.0022480100000000 ] - [ 0.0000000000000000, 0.0004543000000000, 0.0022247900000000 ] - [ 0.0000000000000000, 0.0133527500000000, -0.0073918400000000 ] - [ 0.0000000000000000, 0.0005567200000000, 0.0021786800000000 ] - [ 0.0000000000000000, -0.0007944800000000, -0.0227158300000000 ] - [ 0.0000000000000000, -0.0008443400000000, 0.0027124300000000 ] - [ 0.0000000000000000, -0.0005079200000000, 0.0023672500000000 ] - [ 0.0000000000000000, -0.0005429700000000, 0.0023217400000000 ] - [ 0.0001927600000000, -0.0007065100000000, -0.0023070900000000 ] - [ -0.0001927600000000, -0.0007065100000000, -0.0023070900000000 ] - [ 0.0000478700000000, -0.0002967200000000, -0.0023067100000000 ] - [ -0.0000478700000000, -0.0002967200000000, -0.0023067100000000 ] - [ 0.0000473300000000, 0.0004317800000000, -0.0008337500000000 ] - [ -0.0000473300000000, 0.0004317800000000, -0.0008337500000000 ] - [ -0.0000157000000000, 0.0005002400000000, -0.0023352500000000 ] - [ 0.0000157000000000, 0.0005002400000000, -0.0023352500000000 ] - [ 0.0000000000000000, 0.0007963300000000, 0.0019030000000000 ] - [ 0.0000000000000000, 0.0005438500000000, 0.0023458500000000 ] - [ 0.0000000000000000, 0.0005847900000000, 0.0022804100000000 ] - [ 0.0000000000000000, 0.0005103500000000, 0.0023476900000000 ] - [ 0.0000000000000000, -0.0004473100000000, 0.0022740500000000 ] - [ 0.0000000000000000, -0.0005334900000000, 0.0023441000000000 ] - [ 0.0000000000000000, -0.0005894100000000, 0.0022738200000000 ] - [ 0.0000000000000000, -0.0005528600000000, 0.0023437100000000 ] - [ 0.0001064200000000, -0.0001572700000000, 0.0014283500000000 ] - [ -0.0001064200000000, -0.0001572700000000, 0.0014283500000000 ] - [ 0.0000116000000000, 0.0000487800000000, 0.0013482700000000 ] - [ -0.0000116000000000, 0.0000487800000000, 0.0013482700000000 ] - [ 0.0000000000000000, -0.0004351200000000, -0.0014656600000000 ] - [ 0.0000000000000000, -0.0000293700000000, -0.0015548100000000 ] - [ 0.0000000000000000, 0.0000595500000000, -0.0014721300000000 ] - [ 0.0000000000000000, 0.0000122600000000, -0.0014315200000000 ] - [ 0.0003579400000000, 0.0001408500000000, 0.0010974400000000 ] - [ -0.0003579400000000, 0.0001408500000000, 0.0010974400000000 ] - [ 0.0000162000000000, 0.0000156900000000, 0.0014391500000000 ] - [ -0.0000162000000000, 0.0000156900000000, 0.0014391500000000 ] - [ 0.0000000000000000, 0.0002572200000000, -0.0012705700000000 ] - [ 0.0000000000000000, -0.0000262000000000, -0.0013403600000000 ] - [ 0.0000000000000000, -0.0000191100000000, -0.0013637100000000 ] - [ 0.0000000000000000, 0.0000105200000000, -0.0013544800000000 ] - [ 0.0000000000000000, -0.0004651600000000, 0.0010713200000000 ] - [ 0.0000000000000000, 0.0004728700000000, 0.0013660500000000 ] - [ 0.0000000000000000, -0.0004734500000000, 0.0013923500000000 ] - [ 0.0000000000000000, 0.0000327800000000, 0.0014371800000000 ] - [ 0.0001366100000000, 0.0001283400000000, -0.0010040800000000 ] - [ -0.0001366100000000, 0.0001283400000000, -0.0010040800000000 ] - [ -0.0000276900000000, 0.0000399000000000, -0.0013351400000000 ] - [ 0.0000276900000000, 0.0000399000000000, -0.0013351400000000 ] - [ 0.0000000000000000, -0.0008857700000000, 0.0000013400000000 ] - [ 0.0000000000000000, -0.0000096900000000, 0.0014231400000000 ] - [ 0.0000000000000000, -0.0000190700000000, 0.0013597400000000 ] - [ 0.0000000000000000, 0.0000059500000000, 0.0013579300000000 ] - [ 0.0005905600000000, 0.0002965400000000, -0.0015845300000000 ] - [ -0.0005905600000000, 0.0002965400000000, -0.0015845300000000 ] - [ 0.0000099300000000, 0.0000391000000000, -0.0014331400000000 ] - [ -0.0000099300000000, 0.0000391000000000, -0.0014331400000000 ] - [ -0.0000230000000000, 0.0001686700000000, 0.0000655300000000 ] - [ 0.0001997100000000, -0.0000805700000000, 0.0000714500000000 ] - [ -0.0000034400000000, -0.0000079000000000, 0.0000124600000000 ] - [ -0.0000134800000000, -0.0000045100000000, 0.0000006500000000 ] - [ 0.0000000000000000, -0.0002964800000000, 0.0000189500000000 ] - [ 0.0000000000000000, 0.0000031300000000, 0.0000082900000000 ] - [ 0.0000000000000000, -0.0000793300000000, 0.0000360600000000 ] - [ 0.0000000000000000, 0.0000326300000000, 0.0000112600000000 ] - [ -0.0000731000000000, -0.0000468400000000, 0.0000075800000000 ] - [ 0.0000186500000000, 0.0000065800000000, 0.0000037600000000 ] - [ 0.0002017700000000, -0.0001003200000000, -0.0000167600000000 ] - [ 0.0000680000000000, 0.0000043200000000, 0.0000331400000000 ] - [ -0.0000487500000000, 0.0000981100000000, -0.0000606900000000 ] - [ -0.0000515500000000, -0.0001421700000000, 0.0000640000000000 ] - [ -0.0006942500000000, -0.0003727200000000, 0.0013198700000000 ] - [ -0.0001133100000000, -0.0000259700000000, -0.0000810000000000 ] - [ 0.0000000000000000, 0.0237272700000000, -0.0251569900000000 ] - [ 0.0000000000000000, -0.0001652200000000, -0.0000813400000000 ] - [ 0.0000000000000000, -0.0000144200000000, -0.0000435400000000 ] - [ 0.0000000000000000, 0.0000549500000000, -0.0000155800000000 ] - [ -0.0195011200000000, -0.0117647600000000, -0.0250031000000000 ] - [ 0.0000669000000000, 0.0007576700000000, 0.0014237100000000 ] - [ -0.0000037000000000, 0.0000076700000000, 0.0000113900000000 ] - [ 0.0000042000000000, -0.0000172100000000, -0.0000138200000000 ] - [ 0.0195011200000000, -0.0117647600000000, -0.0250031000000000 ] - [ -0.0000669000000000, 0.0007576700000000, 0.0014237100000000 ] - [ 0.0000037000000000, 0.0000076700000000, 0.0000113900000000 ] - [ -0.0000042000000000, -0.0000172100000000, -0.0000138200000000 ] - [ -0.0007022900000000, -0.0003804800000000, 0.0014407500000000 ] - [ 0.0007022900000000, -0.0003804800000000, 0.0014407500000000 ] - [ 0.0001114800000000, 0.0000503900000000, 0.0000466500000000 ] - [ -0.0001114800000000, 0.0000503900000000, 0.0000466500000000 ] - [ 0.0000487500000000, 0.0000981100000000, -0.0000606900000000 ] - [ 0.0000515500000000, -0.0001421700000000, 0.0000640000000000 ] - [ 0.0006942500000000, -0.0003727200000000, 0.0013198700000000 ] - [ 0.0001133100000000, -0.0000259700000000, -0.0000810000000000 ] - [ 0.0000731000000000, -0.0000468400000000, 0.0000075800000000 ] - [ -0.0000186500000000, 0.0000065800000000, 0.0000037600000000 ] - [ -0.0002017700000000, -0.0001003200000000, -0.0000167600000000 ] - [ -0.0000680000000000, 0.0000043200000000, 0.0000331400000000 ] - [ -0.0001363900000000, -0.0000023300000000, 0.0000315300000000 ] - [ 0.0001363900000000, -0.0000023300000000, 0.0000315300000000 ] - [ -0.0000063500000000, 0.0000035700000000, 0.0000136100000000 ] - [ 0.0000063500000000, 0.0000035700000000, 0.0000136100000000 ] - [ 0.0000230000000000, 0.0001686700000000, 0.0000655300000000 ] - [ -0.0001997100000000, -0.0000805700000000, 0.0000714500000000 ] - [ 0.0000034400000000, -0.0000079000000000, 0.0000124600000000 ] - [ 0.0000134800000000, -0.0000045100000000, 0.0000006500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000240100000000, -0.0004612800000000, -0.0024383300000000 ] - [ -0.0000240100000000, -0.0005995400000000, -0.0022288100000000 ] - [ -0.0000039300000000, -0.0005351200000000, -0.0023448800000000 ] - [ -0.0000040300000000, -0.0005259100000000, -0.0023220100000000 ] - [ -0.0000240100000000, 0.0004612800000000, -0.0024383300000000 ] - [ -0.0000240100000000, 0.0005995400000000, -0.0022288100000000 ] - [ -0.0000039300000000, 0.0005351200000000, -0.0023448800000000 ] - [ -0.0000040300000000, 0.0005259100000000, -0.0023220100000000 ] - [ -0.0002255800000000, 0.0005255200000000, 0.0023298200000000 ] - [ 0.0000067200000000, 0.0005306600000000, 0.0023311800000000 ] - [ 0.0000017900000000, 0.0005309300000000, 0.0023315600000000 ] - [ -0.0000321900000000, 0.0005308000000000, 0.0023317300000000 ] - [ -0.0002255800000000, -0.0005255200000000, 0.0023298200000000 ] - [ 0.0000067200000000, -0.0005306600000000, 0.0023311800000000 ] - [ 0.0000017900000000, -0.0005309300000000, 0.0023315600000000 ] - [ -0.0000321900000000, -0.0005308000000000, 0.0023317300000000 ] - [ 0.0002286200000000, -0.0005740200000000, -0.0026988000000000 ] - [ 0.0002267200000000, -0.0004873200000000, -0.0019689000000000 ] - [ -0.0000062900000000, -0.0005311900000000, -0.0023495500000000 ] - [ -0.0000063900000000, -0.0005299500000000, -0.0023169800000000 ] - [ 0.0002286200000000, 0.0005740200000000, -0.0026988000000000 ] - [ 0.0002267200000000, 0.0004873200000000, -0.0019689000000000 ] - [ -0.0000062900000000, 0.0005311900000000, -0.0023495500000000 ] - [ -0.0000063900000000, 0.0005299500000000, -0.0023169800000000 ] - [ 0.0000155300000000, 0.0005296600000000, 0.0023316400000000 ] - [ -0.0000336700000000, 0.0005306400000000, 0.0023320900000000 ] - [ 0.0000020600000000, 0.0005306700000000, 0.0023318500000000 ] - [ -0.0000105100000000, 0.0005306400000000, 0.0023319400000000 ] - [ 0.0000155300000000, -0.0005296600000000, 0.0023316400000000 ] - [ -0.0000336700000000, -0.0005306400000000, 0.0023320900000000 ] - [ 0.0000020600000000, -0.0005306700000000, 0.0023318500000000 ] - [ -0.0000105100000000, -0.0005306400000000, 0.0023319400000000 ] - [ 0.0002719300000000, -0.0005294400000000, -0.0023304900000000 ] - [ -0.0009168600000000, -0.0005291500000000, -0.0023322700000000 ] - [ -0.0000022000000000, -0.0005295900000000, -0.0023339000000000 ] - [ -0.0000073600000000, -0.0005307300000000, -0.0023332600000000 ] - [ 0.0002719300000000, 0.0005294400000000, -0.0023304900000000 ] - [ -0.0009168600000000, 0.0005291500000000, -0.0023322700000000 ] - [ -0.0000022000000000, 0.0005295900000000, -0.0023339000000000 ] - [ -0.0000073600000000, 0.0005307300000000, -0.0023332600000000 ] - [ 0.0000610200000000, 0.0005781100000000, 0.0024700200000000 ] - [ 0.0000583800000000, 0.0004842700000000, 0.0021957600000000 ] - [ -0.0000025200000000, 0.0005814400000000, 0.0023039400000000 ] - [ -0.0000025500000000, 0.0004799200000000, 0.0023596700000000 ] - [ 0.0000610200000000, -0.0005781100000000, 0.0024700200000000 ] - [ 0.0000583800000000, -0.0004842700000000, 0.0021957600000000 ] - [ -0.0000025200000000, -0.0005814400000000, 0.0023039400000000 ] - [ -0.0000025500000000, -0.0004799200000000, 0.0023596700000000 ] - [ 0.0003679000000000, -0.0005323600000000, -0.0023339600000000 ] - [ -0.0000693200000000, -0.0005308600000000, -0.0023339300000000 ] - [ 0.0000043600000000, -0.0005306300000000, -0.0023333900000000 ] - [ -0.0000135400000000, -0.0005305900000000, -0.0023334100000000 ] - [ 0.0003679000000000, 0.0005323600000000, -0.0023339600000000 ] - [ -0.0000693200000000, 0.0005308600000000, -0.0023339300000000 ] - [ 0.0000043600000000, 0.0005306300000000, -0.0023333900000000 ] - [ -0.0000135400000000, 0.0005305900000000, -0.0023334100000000 ] - [ 0.0011886300000000, -0.0002419100000000, 0.0028986700000000 ] - [ 0.0011343400000000, 0.0012673800000000, 0.0017482200000000 ] - [ -0.0000044500000000, 0.0005284400000000, 0.0023417300000000 ] - [ -0.0000045700000000, 0.0005328600000000, 0.0023219200000000 ] - [ 0.0011886300000000, 0.0002419100000000, 0.0028986700000000 ] - [ 0.0011343400000000, -0.0012673800000000, 0.0017482200000000 ] - [ -0.0000044500000000, -0.0005284400000000, 0.0023417300000000 ] - [ -0.0000045700000000, -0.0005328600000000, 0.0023219200000000 ] - [ -0.0129642800000000, 0.0000000000000000, 0.0015810900000000 ] - [ 0.0005146700000000, 0.0000000000000000, 0.0013971100000000 ] - [ -0.0000067300000000, 0.0000000000000000, 0.0013973200000000 ] - [ -0.0000029200000000, 0.0000000000000000, 0.0013973700000000 ] - [ 0.0016833900000000, 0.0000000000000000, 0.0005584700000000 ] - [ 0.0016664000000000, 0.0000000000000000, -0.0033304100000000 ] - [ -0.0000047100000000, 0.0000000000000000, -0.0014003100000000 ] - [ -0.0000046900000000, 0.0000000000000000, -0.0013969800000000 ] - [ -0.0000172300000000, 0.0000002200000000, 0.0013969200000000 ] - [ 0.0000012600000000, 0.0000000600000000, 0.0013969600000000 ] - [ -0.0000172300000000, -0.0000002200000000, 0.0013969200000000 ] - [ 0.0000012600000000, -0.0000000600000000, 0.0013969600000000 ] - [ 0.0000122500000000, -0.0000855000000000, -0.0014436500000000 ] - [ 0.0000124600000000, 0.0000850300000000, -0.0013541700000000 ] - [ 0.0000122500000000, 0.0000855000000000, -0.0014436500000000 ] - [ 0.0000124600000000, -0.0000850300000000, -0.0013541700000000 ] - [ -0.0000083400000000, 0.0000000000000000, 0.0013585300000000 ] - [ -0.0000076600000000, 0.0000000000000000, 0.0014351300000000 ] - [ -0.0000050000000000, 0.0000000000000000, 0.0013985500000000 ] - [ -0.0000049600000000, 0.0000000000000000, 0.0013957400000000 ] - [ -0.0006317300000000, 0.0000000000000000, -0.0013961800000000 ] - [ 0.0002971300000000, 0.0000000000000000, -0.0013990500000000 ] - [ -0.0000080000000000, 0.0000000000000000, -0.0013988900000000 ] - [ -0.0000015200000000, 0.0000000000000000, -0.0013985900000000 ] - [ 0.0000022300000000, -0.0001597800000000, 0.0014161100000000 ] - [ 0.0000026400000000, 0.0001590500000000, 0.0013786500000000 ] - [ 0.0000022300000000, 0.0001597800000000, 0.0014161100000000 ] - [ 0.0000026400000000, -0.0001590500000000, 0.0013786500000000 ] - [ -0.0000455100000000, 0.0000005700000000, -0.0013986200000000 ] - [ 0.0000297700000000, -0.0000000200000000, -0.0013984600000000 ] - [ -0.0000455100000000, -0.0000005700000000, -0.0013986200000000 ] - [ 0.0000297700000000, 0.0000000200000000, -0.0013984600000000 ] - [ 0.0007968500000000, -0.0003972200000000, -0.0001265300000000 ] - [ -0.0001416100000000, 0.0012182800000000, 0.0010784900000000 ] - [ -0.0000048700000000, -0.0000008300000000, 0.0000082700000000 ] - [ -0.0000064000000000, -0.0000008400000000, -0.0000108400000000 ] - [ 0.0015844700000000, 0.0000000000000000, -0.0018449400000000 ] - [ 0.0015199400000000, 0.0000000000000000, 0.0017869700000000 ] - [ -0.0000036000000000, 0.0000000000000000, -0.0000039000000000 ] - [ -0.0000037100000000, 0.0000000000000000, 0.0000024300000000 ] - [ 0.0007968500000000, 0.0003972200000000, -0.0001265300000000 ] - [ -0.0001416100000000, -0.0012182800000000, 0.0010784900000000 ] - [ -0.0000048700000000, 0.0000008300000000, 0.0000082700000000 ] - [ -0.0000064000000000, 0.0000008400000000, -0.0000108400000000 ] - [ 0.0000034600000000, -0.0001084100000000, -0.0000537500000000 ] - [ -0.0001309900000000, 0.0001209300000000, 0.0000342300000000 ] - [ 0.0000066100000000, -0.0000066000000000, 0.0000024100000000 ] - [ -0.0000163100000000, 0.0000054800000000, -0.0000056600000000 ] - [ -0.0000146900000000, -0.0000673500000000, 0.0000112900000000 ] - [ -0.0000148600000000, 0.0000672000000000, -0.0000128500000000 ] - [ -0.0000146900000000, 0.0000673500000000, 0.0000112900000000 ] - [ -0.0000148600000000, -0.0000672000000000, -0.0000128500000000 ] - [ 0.0000034600000000, 0.0001084100000000, -0.0000537500000000 ] - [ -0.0001309900000000, -0.0001209300000000, 0.0000342300000000 ] - [ 0.0000066100000000, 0.0000066000000000, 0.0000024100000000 ] - [ -0.0000163100000000, -0.0000054800000000, -0.0000056600000000 ] - [ -0.0001352100000000, 0.0001220800000000, -0.0000358900000000 ] - [ 0.0000038100000000, -0.0001082300000000, 0.0000519100000000 ] - [ -0.0000162900000000, 0.0000055600000000, 0.0000042400000000 ] - [ 0.0000066800000000, -0.0000065700000000, -0.0000038900000000 ] - [ 0.0002432500000000, 0.0000000000000000, -0.0000016200000000 ] - [ -0.0002310500000000, 0.0000000000000000, -0.0000005900000000 ] - [ 0.0000009000000000, 0.0000000000000000, -0.0000007600000000 ] - [ -0.0000105100000000, 0.0000000000000000, -0.0000007500000000 ] - [ -0.0001352100000000, -0.0001220800000000, -0.0000358900000000 ] - [ 0.0000038100000000, 0.0001082300000000, 0.0000519100000000 ] - [ -0.0000162900000000, -0.0000055600000000, 0.0000042400000000 ] - [ 0.0000066800000000, 0.0000065700000000, -0.0000038900000000 ] - [ -0.0001507500000000, 0.0012352200000000, -0.0010913200000000 ] - [ 0.0007901000000000, -0.0003934400000000, 0.0001312000000000 ] - [ -0.0000063800000000, -0.0000006900000000, 0.0000095200000000 ] - [ -0.0000046600000000, -0.0000007900000000, -0.0000097800000000 ] - [ 0.0001045200000000, 0.0000016400000000, -0.0000006600000000 ] - [ -0.0000462300000000, -0.0000001000000000, -0.0000008900000000 ] - [ 0.0001045200000000, -0.0000016400000000, -0.0000006600000000 ] - [ -0.0000462300000000, 0.0000001000000000, -0.0000008900000000 ] - [ -0.0001507500000000, -0.0012352200000000, -0.0010913200000000 ] - [ 0.0007901000000000, 0.0003934400000000, 0.0001312000000000 ] - [ -0.0000063800000000, 0.0000006900000000, 0.0000095200000000 ] - [ -0.0000046600000000, 0.0000007900000000, -0.0000097800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000166000000000, -0.0005194600000000, -0.0021779000000000 ] - [ 0.0000166000000000, -0.0005194600000000, -0.0021779000000000 ] - [ -0.0000104500000000, -0.0005884700000000, -0.0023817000000000 ] - [ 0.0000104500000000, -0.0005884700000000, -0.0023817000000000 ] - [ 0.0000163000000000, 0.0005423600000000, -0.0024891700000000 ] - [ -0.0000163000000000, 0.0005423600000000, -0.0024891700000000 ] - [ 0.0000104800000000, 0.0004726600000000, -0.0022850800000000 ] - [ -0.0000104800000000, 0.0004726600000000, -0.0022850800000000 ] - [ 0.0000000000000000, 0.0031673600000000, 0.0027321500000000 ] - [ 0.0000000000000000, 0.0005488400000000, 0.0023603100000000 ] - [ 0.0000000000000000, 0.0005113600000000, 0.0022708300000000 ] - [ 0.0000000000000000, 0.0004401200000000, 0.0023187100000000 ] - [ 0.0000000000000000, 0.0019924900000000, 0.0019020900000000 ] - [ 0.0000000000000000, -0.0005123600000000, 0.0023012700000000 ] - [ 0.0000000000000000, -0.0005491900000000, 0.0023913100000000 ] - [ 0.0000000000000000, -0.0006209400000000, 0.0023440400000000 ] - [ -0.0000381200000000, -0.0001362300000000, -0.0024761500000000 ] - [ 0.0000381200000000, -0.0001362300000000, -0.0024761500000000 ] - [ 0.0000135300000000, -0.0006542900000000, -0.0023483700000000 ] - [ -0.0000135300000000, -0.0006542900000000, -0.0023483700000000 ] - [ 0.0000361100000000, 0.0009249200000000, -0.0021855200000000 ] - [ -0.0000361100000000, 0.0009249200000000, -0.0021855200000000 ] - [ -0.0000136000000000, 0.0004071300000000, -0.0023180400000000 ] - [ 0.0000136000000000, 0.0004071300000000, -0.0023180400000000 ] - [ 0.0000000000000000, 0.0008870100000000, 0.0020701500000000 ] - [ 0.0000000000000000, 0.0006369400000000, 0.0023576300000000 ] - [ 0.0000000000000000, 0.0004380200000000, 0.0023503100000000 ] - [ 0.0000000000000000, 0.0004542500000000, 0.0023209100000000 ] - [ 0.0000000000000000, -0.0001740600000000, 0.0025916200000000 ] - [ 0.0000000000000000, -0.0004241400000000, 0.0023049300000000 ] - [ 0.0000000000000000, -0.0006234200000000, 0.0023128500000000 ] - [ 0.0000000000000000, -0.0006071700000000, 0.0023421400000000 ] - [ 0.0000000000000000, -0.0002903000000000, -0.0018609100000000 ] - [ 0.0000000000000000, -0.0008381100000000, -0.0028066800000000 ] - [ 0.0000000000000000, -0.0012533200000000, -0.0018586800000000 ] - [ 0.0000000000000000, -0.0005834800000000, -0.0023661800000000 ] - [ 0.0000000000000000, 0.0007737600000000, -0.0028093200000000 ] - [ 0.0000000000000000, 0.0002239600000000, -0.0018611700000000 ] - [ 0.0000000000000000, -0.0001869900000000, -0.0028054100000000 ] - [ 0.0000000000000000, 0.0004777100000000, -0.0023001600000000 ] - [ -0.0002094000000000, 0.0004246400000000, 0.0022034900000000 ] - [ 0.0002094000000000, 0.0004246400000000, 0.0022034900000000 ] - [ -0.0000004500000000, 0.0004594400000000, 0.0022919200000000 ] - [ 0.0000004500000000, 0.0004594400000000, 0.0022919200000000 ] - [ 0.0002114000000000, -0.0006379900000000, 0.0024609800000000 ] - [ -0.0002114000000000, -0.0006379900000000, 0.0024609800000000 ] - [ 0.0000004400000000, -0.0006018600000000, 0.0023710600000000 ] - [ -0.0000004400000000, -0.0006018600000000, 0.0023710600000000 ] - [ 0.0000000000000000, 0.0001116100000000, -0.0014434700000000 ] - [ 0.0000000000000000, -0.0004458600000000, -0.0023230800000000 ] - [ 0.0000000000000000, -0.0006246900000000, -0.0023144300000000 ] - [ 0.0000000000000000, -0.0006057700000000, -0.0023391800000000 ] - [ 0.0000000000000000, 0.0011583900000000, -0.0031911300000000 ] - [ 0.0000000000000000, 0.0006153800000000, -0.0023429400000000 ] - [ 0.0000000000000000, 0.0004367600000000, -0.0023523800000000 ] - [ 0.0000000000000000, 0.0004555700000000, -0.0023275100000000 ] - [ -0.0007847300000000, 0.0009443500000000, 0.0020386200000000 ] - [ 0.0007847300000000, 0.0009443500000000, 0.0020386200000000 ] - [ -0.0000417000000000, 0.0003830300000000, 0.0022925300000000 ] - [ 0.0000417000000000, 0.0003830300000000, 0.0022925300000000 ] - [ 0.0008011000000000, -0.0001130600000000, 0.0026142300000000 ] - [ -0.0008011000000000, -0.0001130600000000, 0.0026142300000000 ] - [ 0.0000415000000000, -0.0006781600000000, 0.0023701700000000 ] - [ -0.0000415000000000, -0.0006781600000000, 0.0023701700000000 ] - [ 0.0000000000000000, -0.0117343400000000, 0.0016111700000000 ] - [ 0.0000000000000000, -0.0004277300000000, 0.0013971200000000 ] - [ 0.0000000000000000, 0.0002416300000000, 0.0013971800000000 ] - [ 0.0000000000000000, 0.0001769600000000, 0.0013971700000000 ] - [ -0.0000049800000000, -0.0008137700000000, -0.0014028800000000 ] - [ 0.0000049800000000, -0.0008137700000000, -0.0014028800000000 ] - [ 0.0000000200000000, 0.0001183600000000, -0.0013986900000000 ] - [ -0.0000000200000000, 0.0001183600000000, -0.0013986900000000 ] - [ 0.0000000000000000, 0.0000297400000000, 0.0015130100000000 ] - [ 0.0000000000000000, 0.0000493000000000, 0.0014787200000000 ] - [ 0.0000000000000000, 0.0000291300000000, 0.0012803400000000 ] - [ 0.0000000000000000, 0.0000487200000000, 0.0013150800000000 ] - [ -0.0000850900000000, 0.0001276400000000, -0.0012975800000000 ] - [ 0.0000850900000000, 0.0001276400000000, -0.0012975800000000 ] - [ 0.0000854300000000, 0.0001270500000000, -0.0015004800000000 ] - [ -0.0000854300000000, 0.0001270500000000, -0.0015004800000000 ] - [ -0.0000001500000000, -0.0002301300000000, 0.0013965900000000 ] - [ 0.0000001500000000, -0.0002301300000000, 0.0013965900000000 ] - [ 0.0000000300000000, 0.0001207800000000, 0.0013968700000000 ] - [ -0.0000000300000000, 0.0001207800000000, 0.0013968700000000 ] - [ 0.0000000000000000, -0.0009674900000000, -0.0013939000000000 ] - [ 0.0000000000000000, -0.0003985600000000, -0.0013986300000000 ] - [ 0.0000000000000000, 0.0003052200000000, -0.0013989900000000 ] - [ 0.0000000000000000, 0.0001704200000000, -0.0013987100000000 ] - [ -0.0001588900000000, 0.0002037500000000, 0.0013136900000000 ] - [ 0.0001588900000000, 0.0002037500000000, 0.0013136900000000 ] - [ 0.0001598900000000, 0.0002041900000000, 0.0014802700000000 ] - [ -0.0001598900000000, 0.0002041900000000, 0.0014802700000000 ] - [ 0.0000000000000000, 0.0002293700000000, -0.0016151400000000 ] - [ 0.0000000000000000, 0.0000270300000000, -0.0014608300000000 ] - [ 0.0000000000000000, 0.0002306500000000, -0.0011803700000000 ] - [ 0.0000000000000000, 0.0000266500000000, -0.0013364000000000 ] - [ -0.0002454200000000, 0.0003266000000000, 0.0001437300000000 ] - [ 0.0013686100000000, 0.0010810900000000, 0.0018097500000000 ] - [ -0.0000884700000000, -0.0000641500000000, 0.0000025600000000 ] - [ -0.0001590200000000, -0.0000153500000000, -0.0000478100000000 ] - [ -0.0000022200000000, -0.0009554100000000, 0.0000008700000000 ] - [ 0.0000022200000000, -0.0009554100000000, 0.0000008700000000 ] - [ -0.0000001400000000, 0.0001352200000000, -0.0000009500000000 ] - [ 0.0000001400000000, 0.0001352200000000, -0.0000009500000000 ] - [ 0.0002455300000000, 0.0003271800000000, -0.0001429800000000 ] - [ -0.0014083400000000, 0.0011150200000000, -0.0018561000000000 ] - [ 0.0000886600000000, -0.0000640400000000, -0.0000042900000000 ] - [ 0.0001589400000000, -0.0000153900000000, 0.0000457800000000 ] - [ 0.0001043900000000, -0.0000059400000000, 0.0000291000000000 ] - [ -0.0001846000000000, 0.0002427200000000, 0.0001495500000000 ] - [ -0.0000771200000000, -0.0000253800000000, -0.0000066200000000 ] - [ -0.0000737900000000, -0.0000447800000000, 0.0000023200000000 ] - [ 0.0000297500000000, 0.0000587500000000, -0.0000194100000000 ] - [ -0.0000297500000000, 0.0000587500000000, -0.0000194100000000 ] - [ -0.0000301900000000, 0.0000583600000000, 0.0000173600000000 ] - [ 0.0000301900000000, 0.0000583600000000, 0.0000173600000000 ] - [ -0.0001038400000000, -0.0000060100000000, -0.0000313100000000 ] - [ 0.0001893600000000, 0.0002427300000000, -0.0001498500000000 ] - [ 0.0000770600000000, -0.0000252000000000, 0.0000048000000000 ] - [ 0.0000736300000000, -0.0000448600000000, -0.0000041200000000 ] - [ -0.0001893600000000, 0.0002427300000000, -0.0001498500000000 ] - [ 0.0001038400000000, -0.0000060100000000, -0.0000313100000000 ] - [ -0.0000736300000000, -0.0000448600000000, -0.0000041200000000 ] - [ -0.0000770600000000, -0.0000252000000000, 0.0000048000000000 ] - [ 0.0000000000000000, -0.0009132600000000, -0.0000016700000000 ] - [ 0.0000000000000000, -0.0001634900000000, -0.0000005300000000 ] - [ 0.0000000000000000, 0.0001321800000000, -0.0000008900000000 ] - [ 0.0000000000000000, 0.0000907700000000, -0.0000009000000000 ] - [ 0.0001846000000000, 0.0002427200000000, 0.0001495500000000 ] - [ -0.0001043900000000, -0.0000059400000000, 0.0000291000000000 ] - [ 0.0000737900000000, -0.0000447800000000, 0.0000023200000000 ] - [ 0.0000771200000000, -0.0000253800000000, -0.0000066200000000 ] - [ 0.0014083400000000, 0.0011150200000000, -0.0018561000000000 ] - [ -0.0002455300000000, 0.0003271800000000, -0.0001429800000000 ] - [ -0.0001589400000000, -0.0000153900000000, 0.0000457800000000 ] - [ -0.0000886600000000, -0.0000640400000000, -0.0000042900000000 ] - [ 0.0000000000000000, 0.0010269000000000, 0.0001983800000000 ] - [ 0.0000000000000000, 0.0000723800000000, 0.0000408700000000 ] - [ 0.0000000000000000, 0.0010398000000000, -0.0001909500000000 ] - [ 0.0000000000000000, 0.0000721800000000, -0.0000421600000000 ] - [ -0.0013686100000000, 0.0010810900000000, 0.0018097500000000 ] - [ 0.0002454200000000, 0.0003266000000000, 0.0001437300000000 ] - [ 0.0001590200000000, -0.0000153500000000, -0.0000478100000000 ] - [ 0.0000884700000000, -0.0000641500000000, 0.0000025600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000250900000000, -0.0004758300000000, -0.0023681100000000 ] - [ -0.0000250900000000, -0.0004758300000000, -0.0023681100000000 ] - [ -0.0000082400000000, -0.0005645900000000, -0.0022881900000000 ] - [ 0.0000082400000000, -0.0005645900000000, -0.0022881900000000 ] - [ 0.0000250900000000, 0.0004758300000000, -0.0023681100000000 ] - [ -0.0000250900000000, 0.0004758300000000, -0.0023681100000000 ] - [ -0.0000082400000000, 0.0005645900000000, -0.0022881900000000 ] - [ 0.0000082400000000, 0.0005645900000000, -0.0022881900000000 ] - [ 0.0000000000000000, -0.0004202600000000, 0.0023909200000000 ] - [ 0.0000000000000000, 0.0006163100000000, 0.0024826100000000 ] - [ 0.0000000000000000, 0.0004599700000000, 0.0024008600000000 ] - [ 0.0000000000000000, 0.0005134800000000, 0.0023610500000000 ] - [ 0.0000000000000000, 0.0004202600000000, 0.0023909200000000 ] - [ 0.0000000000000000, -0.0006163100000000, 0.0024826100000000 ] - [ 0.0000000000000000, -0.0004599700000000, 0.0024008600000000 ] - [ 0.0000000000000000, -0.0005134800000000, 0.0023610500000000 ] - [ -0.0001772600000000, -0.0006375800000000, -0.0020341700000000 ] - [ 0.0001772600000000, -0.0006375800000000, -0.0020341700000000 ] - [ 0.0000071700000000, -0.0005416300000000, -0.0023777700000000 ] - [ -0.0000071700000000, -0.0005416300000000, -0.0023777700000000 ] - [ -0.0001772600000000, 0.0006375800000000, -0.0020341700000000 ] - [ 0.0001772600000000, 0.0006375800000000, -0.0020341700000000 ] - [ 0.0000071700000000, 0.0005416300000000, -0.0023777700000000 ] - [ -0.0000071700000000, 0.0005416300000000, -0.0023777700000000 ] - [ 0.0000000000000000, 0.0006950400000000, 0.0022099700000000 ] - [ 0.0000000000000000, 0.0004952400000000, 0.0022722300000000 ] - [ 0.0000000000000000, 0.0005189500000000, 0.0022939900000000 ] - [ 0.0000000000000000, 0.0005172300000000, 0.0022848500000000 ] - [ 0.0000000000000000, -0.0006950400000000, 0.0022099700000000 ] - [ 0.0000000000000000, -0.0004952400000000, 0.0022722300000000 ] - [ 0.0000000000000000, -0.0005189500000000, 0.0022939900000000 ] - [ 0.0000000000000000, -0.0005172300000000, 0.0022848500000000 ] - [ 0.0000000000000000, -0.0003620500000000, -0.0020078700000000 ] - [ 0.0000000000000000, -0.0005328200000000, -0.0023046600000000 ] - [ 0.0000000000000000, -0.0005427100000000, -0.0023308800000000 ] - [ 0.0000000000000000, -0.0005061800000000, -0.0023756100000000 ] - [ 0.0000000000000000, 0.0003620500000000, -0.0020078700000000 ] - [ 0.0000000000000000, 0.0005328200000000, -0.0023046600000000 ] - [ 0.0000000000000000, 0.0005427100000000, -0.0023308800000000 ] - [ 0.0000000000000000, 0.0005061800000000, -0.0023756100000000 ] - [ -0.0003143700000000, 0.0003020300000000, 0.0019338400000000 ] - [ 0.0003143700000000, 0.0003020300000000, 0.0019338400000000 ] - [ 0.0000017700000000, 0.0005706600000000, 0.0022656600000000 ] - [ -0.0000017700000000, 0.0005706600000000, 0.0022656600000000 ] - [ -0.0003143700000000, -0.0003020300000000, 0.0019338400000000 ] - [ 0.0003143700000000, -0.0003020300000000, 0.0019338400000000 ] - [ 0.0000017700000000, -0.0005706600000000, 0.0022656600000000 ] - [ -0.0000017700000000, -0.0005706600000000, 0.0022656600000000 ] - [ 0.0000000000000000, 0.0012430200000000, -0.0009215500000000 ] - [ 0.0000000000000000, -0.0005441400000000, -0.0023633200000000 ] - [ 0.0000000000000000, -0.0005164300000000, -0.0022994400000000 ] - [ 0.0000000000000000, -0.0005190700000000, -0.0022977100000000 ] - [ 0.0000000000000000, -0.0012430200000000, -0.0009215500000000 ] - [ 0.0000000000000000, 0.0005441400000000, -0.0023633200000000 ] - [ 0.0000000000000000, 0.0005164300000000, -0.0022994400000000 ] - [ 0.0000000000000000, 0.0005190700000000, -0.0022977100000000 ] - [ -0.0007548100000000, 0.0009850400000000, 0.0025083500000000 ] - [ 0.0007548100000000, 0.0009850400000000, 0.0025083500000000 ] - [ 0.0000033600000000, 0.0005420400000000, 0.0023627700000000 ] - [ -0.0000033600000000, 0.0005420400000000, 0.0023627700000000 ] - [ -0.0007548100000000, -0.0009850400000000, 0.0025083500000000 ] - [ 0.0007548100000000, -0.0009850400000000, 0.0025083500000000 ] - [ 0.0000033600000000, -0.0005420400000000, 0.0023627700000000 ] - [ -0.0000033600000000, -0.0005420400000000, 0.0023627700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0134813400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010717000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013150100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013199900000000 ] - [ 0.0019569500000000, 0.0000000000000000, -0.0005087400000000 ] - [ -0.0019569500000000, 0.0000000000000000, -0.0005087400000000 ] - [ -0.0000016800000000, 0.0000000000000000, -0.0014774600000000 ] - [ 0.0000016800000000, 0.0000000000000000, -0.0014774600000000 ] - [ 0.0000000000000000, -0.0001170600000000, 0.0015791600000000 ] - [ 0.0000000000000000, -0.0000821200000000, 0.0015299900000000 ] - [ 0.0000000000000000, 0.0001170600000000, 0.0015791600000000 ] - [ 0.0000000000000000, 0.0000821200000000, 0.0015299900000000 ] - [ -0.0000449100000000, 0.0001019800000000, -0.0012123100000000 ] - [ 0.0000449100000000, 0.0001019800000000, -0.0012123100000000 ] - [ -0.0000449100000000, -0.0001019800000000, -0.0012123100000000 ] - [ 0.0000449100000000, -0.0001019800000000, -0.0012123100000000 ] - [ 0.0000392900000000, 0.0000000000000000, 0.0017721700000000 ] - [ -0.0000392900000000, 0.0000000000000000, 0.0017721700000000 ] - [ -0.0000013900000000, 0.0000000000000000, 0.0014674400000000 ] - [ 0.0000013900000000, 0.0000000000000000, 0.0014674400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017184900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011504800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013279300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013278700000000 ] - [ -0.0000189500000000, 0.0000838600000000, 0.0012114000000000 ] - [ 0.0000189500000000, 0.0000838600000000, 0.0012114000000000 ] - [ -0.0000189500000000, -0.0000838600000000, 0.0012114000000000 ] - [ 0.0000189500000000, -0.0000838600000000, 0.0012114000000000 ] - [ 0.0000000000000000, -0.0002182600000000, -0.0015618400000000 ] - [ 0.0000000000000000, -0.0000625500000000, -0.0015517400000000 ] - [ 0.0000000000000000, 0.0002182600000000, -0.0015618400000000 ] - [ 0.0000000000000000, 0.0000625500000000, -0.0015517400000000 ] - [ -0.0000347600000000, 0.0000094200000000, -0.0001566400000000 ] - [ 0.0006019700000000, 0.0008959100000000, 0.0009413400000000 ] - [ 0.0000133000000000, 0.0000125600000000, -0.0000032300000000 ] - [ 0.0000259900000000, 0.0000195100000000, -0.0000093100000000 ] - [ -0.0008862500000000, 0.0000000000000000, 0.0008786000000000 ] - [ 0.0008862500000000, 0.0000000000000000, 0.0008786000000000 ] - [ 0.0000089700000000, 0.0000000000000000, -0.0000026400000000 ] - [ -0.0000089700000000, 0.0000000000000000, -0.0000026400000000 ] - [ -0.0000347600000000, -0.0000094200000000, -0.0001566400000000 ] - [ 0.0006019700000000, -0.0008959100000000, 0.0009413400000000 ] - [ 0.0000133000000000, -0.0000125600000000, -0.0000032300000000 ] - [ 0.0000259900000000, -0.0000195100000000, -0.0000093100000000 ] - [ 0.0000147500000000, -0.0000794500000000, 0.0000325300000000 ] - [ -0.0004862800000000, 0.0002456800000000, 0.0003175400000000 ] - [ 0.0000194100000000, 0.0000102900000000, 0.0000013300000000 ] - [ 0.0000184000000000, 0.0000079800000000, -0.0000059900000000 ] - [ -0.0000224600000000, -0.0000688300000000, 0.0000524700000000 ] - [ 0.0000224600000000, -0.0000688300000000, 0.0000524700000000 ] - [ -0.0000224600000000, 0.0000688300000000, 0.0000524700000000 ] - [ 0.0000224600000000, 0.0000688300000000, 0.0000524700000000 ] - [ 0.0000147500000000, 0.0000794500000000, 0.0000325300000000 ] - [ -0.0004862800000000, -0.0002456800000000, 0.0003175400000000 ] - [ 0.0000194100000000, -0.0000102900000000, 0.0000013300000000 ] - [ 0.0000184000000000, -0.0000079800000000, -0.0000059900000000 ] - [ 0.0004862800000000, -0.0002456800000000, 0.0003175400000000 ] - [ -0.0000147500000000, 0.0000794500000000, 0.0000325300000000 ] - [ -0.0000184000000000, -0.0000079800000000, -0.0000059900000000 ] - [ -0.0000194100000000, -0.0000102900000000, 0.0000013300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002384800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000929600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000028000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000045000000000 ] - [ 0.0004862800000000, 0.0002456800000000, 0.0003175400000000 ] - [ -0.0000147500000000, -0.0000794500000000, 0.0000325300000000 ] - [ -0.0000184000000000, 0.0000079800000000, -0.0000059900000000 ] - [ -0.0000194100000000, 0.0000102900000000, 0.0000013300000000 ] - [ -0.0006019700000000, -0.0008959100000000, 0.0009413400000000 ] - [ 0.0000347600000000, -0.0000094200000000, -0.0001566400000000 ] - [ -0.0000259900000000, -0.0000195100000000, -0.0000093100000000 ] - [ -0.0000133000000000, -0.0000125600000000, -0.0000032300000000 ] - [ 0.0000000000000000, 0.0000945900000000, -0.0001386400000000 ] - [ 0.0000000000000000, 0.0000231200000000, -0.0000241600000000 ] - [ 0.0000000000000000, -0.0000945900000000, -0.0001386400000000 ] - [ 0.0000000000000000, -0.0000231200000000, -0.0000241600000000 ] - [ -0.0006019700000000, 0.0008959100000000, 0.0009413400000000 ] - [ 0.0000347600000000, 0.0000094200000000, -0.0001566400000000 ] - [ -0.0000259900000000, 0.0000195100000000, -0.0000093100000000 ] - [ -0.0000133000000000, 0.0000125600000000, -0.0000032300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000253400000000, -0.0005848800000000, -0.0022825600000000 ] - [ 0.0000253400000000, -0.0005848800000000, -0.0022825600000000 ] - [ 0.0000082800000000, -0.0004971900000000, -0.0023620100000000 ] - [ -0.0000082800000000, -0.0004971900000000, -0.0023620100000000 ] - [ -0.0000253400000000, 0.0005848800000000, -0.0022825600000000 ] - [ 0.0000253400000000, 0.0005848800000000, -0.0022825600000000 ] - [ 0.0000082800000000, 0.0004971900000000, -0.0023620100000000 ] - [ -0.0000082800000000, 0.0004971900000000, -0.0023620100000000 ] - [ 0.0000000000000000, 0.0014806200000000, 0.0022909100000000 ] - [ 0.0000000000000000, 0.0004447200000000, 0.0021966600000000 ] - [ 0.0000000000000000, 0.0006020000000000, 0.0022784600000000 ] - [ 0.0000000000000000, 0.0005474500000000, 0.0023189000000000 ] - [ 0.0000000000000000, -0.0014806200000000, 0.0022909100000000 ] - [ 0.0000000000000000, -0.0004447200000000, 0.0021966600000000 ] - [ 0.0000000000000000, -0.0006020000000000, 0.0022784600000000 ] - [ 0.0000000000000000, -0.0005474500000000, 0.0023189000000000 ] - [ 0.0001770600000000, -0.0004240700000000, -0.0026183300000000 ] - [ -0.0001770600000000, -0.0004240700000000, -0.0026183300000000 ] - [ -0.0000071100000000, -0.0005197800000000, -0.0022733000000000 ] - [ 0.0000071100000000, -0.0005197800000000, -0.0022733000000000 ] - [ 0.0001770600000000, 0.0004240700000000, -0.0026183300000000 ] - [ -0.0001770600000000, 0.0004240700000000, -0.0026183300000000 ] - [ -0.0000071100000000, 0.0005197800000000, -0.0022733000000000 ] - [ 0.0000071100000000, 0.0005197800000000, -0.0022733000000000 ] - [ 0.0000000000000000, 0.0003695300000000, 0.0024711300000000 ] - [ 0.0000000000000000, 0.0005658100000000, 0.0024069000000000 ] - [ 0.0000000000000000, 0.0005423100000000, 0.0023850100000000 ] - [ 0.0000000000000000, 0.0005439200000000, 0.0023941500000000 ] - [ 0.0000000000000000, -0.0003695300000000, 0.0024711300000000 ] - [ 0.0000000000000000, -0.0005658100000000, 0.0024069000000000 ] - [ 0.0000000000000000, -0.0005423100000000, 0.0023850100000000 ] - [ 0.0000000000000000, -0.0005439200000000, 0.0023941500000000 ] - [ 0.0000000000000000, -0.0006987000000000, -0.0026444200000000 ] - [ 0.0000000000000000, -0.0005300200000000, -0.0023496000000000 ] - [ 0.0000000000000000, -0.0005169300000000, -0.0023218700000000 ] - [ 0.0000000000000000, -0.0005549900000000, -0.0022754500000000 ] - [ 0.0000000000000000, 0.0006987000000000, -0.0026444200000000 ] - [ 0.0000000000000000, 0.0005300200000000, -0.0023496000000000 ] - [ 0.0000000000000000, 0.0005169300000000, -0.0023218700000000 ] - [ 0.0000000000000000, 0.0005549900000000, -0.0022754500000000 ] - [ 0.0003130800000000, 0.0007573600000000, 0.0027426600000000 ] - [ -0.0003130800000000, 0.0007573600000000, 0.0027426600000000 ] - [ -0.0000017700000000, 0.0004910400000000, 0.0024132000000000 ] - [ 0.0000017700000000, 0.0004910400000000, 0.0024132000000000 ] - [ 0.0003130800000000, -0.0007573600000000, 0.0027426600000000 ] - [ -0.0003130800000000, -0.0007573600000000, 0.0027426600000000 ] - [ -0.0000017700000000, -0.0004910400000000, 0.0024132000000000 ] - [ 0.0000017700000000, -0.0004910400000000, 0.0024132000000000 ] - [ 0.0000000000000000, -0.0022430100000000, -0.0036614400000000 ] - [ 0.0000000000000000, -0.0005172600000000, -0.0022876400000000 ] - [ 0.0000000000000000, -0.0005447600000000, -0.0023508900000000 ] - [ 0.0000000000000000, -0.0005420500000000, -0.0023525600000000 ] - [ 0.0000000000000000, 0.0022430100000000, -0.0036614400000000 ] - [ 0.0000000000000000, 0.0005172600000000, -0.0022876400000000 ] - [ 0.0000000000000000, 0.0005447600000000, -0.0023508900000000 ] - [ 0.0000000000000000, 0.0005420500000000, -0.0023525600000000 ] - [ 0.0007544500000000, 0.0000770700000000, 0.0021734700000000 ] - [ -0.0007544500000000, 0.0000770700000000, 0.0021734700000000 ] - [ -0.0000032200000000, 0.0005195000000000, 0.0023171500000000 ] - [ 0.0000032200000000, 0.0005195000000000, 0.0023171500000000 ] - [ 0.0007544500000000, -0.0000770700000000, 0.0021734700000000 ] - [ -0.0007544500000000, -0.0000770700000000, 0.0021734700000000 ] - [ -0.0000032200000000, -0.0005195000000000, 0.0023171500000000 ] - [ 0.0000032200000000, -0.0005195000000000, 0.0023171500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0141853800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017349400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014944100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014895200000000 ] - [ -0.0019295800000000, 0.0000000000000000, -0.0022653400000000 ] - [ 0.0019295800000000, 0.0000000000000000, -0.0022653400000000 ] - [ 0.0000016700000000, 0.0000000000000000, -0.0013048900000000 ] - [ -0.0000016700000000, 0.0000000000000000, -0.0013048900000000 ] - [ 0.0000000000000000, 0.0001154300000000, 0.0012330300000000 ] - [ 0.0000000000000000, 0.0000814100000000, 0.0012818800000000 ] - [ 0.0000000000000000, -0.0001154300000000, 0.0012330300000000 ] - [ 0.0000000000000000, -0.0000814100000000, 0.0012818800000000 ] - [ 0.0000444600000000, -0.0001007600000000, -0.0015670500000000 ] - [ -0.0000444600000000, -0.0001007600000000, -0.0015670500000000 ] - [ 0.0000444600000000, 0.0001007600000000, -0.0015670500000000 ] - [ -0.0000444600000000, 0.0001007600000000, -0.0015670500000000 ] - [ -0.0000372200000000, 0.0000000000000000, 0.0010409100000000 ] - [ 0.0000372200000000, 0.0000000000000000, 0.0010409100000000 ] - [ 0.0000013500000000, 0.0000000000000000, 0.0013436700000000 ] - [ -0.0000013500000000, 0.0000000000000000, 0.0013436700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045387600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016279600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014528800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014523300000000 ] - [ 0.0000183800000000, -0.0000826000000000, 0.0015968300000000 ] - [ -0.0000183800000000, -0.0000826000000000, 0.0015968300000000 ] - [ 0.0000183800000000, 0.0000826000000000, 0.0015968300000000 ] - [ -0.0000183800000000, 0.0000826000000000, 0.0015968300000000 ] - [ 0.0000000000000000, 0.0002162600000000, -0.0012217300000000 ] - [ 0.0000000000000000, 0.0000618500000000, -0.0012312500000000 ] - [ 0.0000000000000000, -0.0002162600000000, -0.0012217300000000 ] - [ 0.0000000000000000, -0.0000618500000000, -0.0012312500000000 ] - [ 0.0000366000000000, -0.0000106900000000, 0.0001734400000000 ] - [ -0.0006229600000000, -0.0009311800000000, -0.0009425700000000 ] - [ -0.0000131300000000, -0.0000124600000000, 0.0000176200000000 ] - [ -0.0000256100000000, -0.0000198200000000, 0.0000238600000000 ] - [ 0.0009242100000000, 0.0000000000000000, -0.0008799400000000 ] - [ -0.0009242100000000, 0.0000000000000000, -0.0008799400000000 ] - [ -0.0000088900000000, 0.0000000000000000, 0.0000170200000000 ] - [ 0.0000088900000000, 0.0000000000000000, 0.0000170200000000 ] - [ 0.0000366000000000, 0.0000106900000000, 0.0001734400000000 ] - [ -0.0006229600000000, 0.0009311800000000, -0.0009425700000000 ] - [ -0.0000131300000000, 0.0000124600000000, 0.0000176200000000 ] - [ -0.0000256100000000, 0.0000198200000000, 0.0000238600000000 ] - [ -0.0000146000000000, 0.0000787100000000, -0.0000181100000000 ] - [ 0.0004845500000000, -0.0002419900000000, -0.0002961800000000 ] - [ -0.0000191600000000, -0.0000102400000000, 0.0000131100000000 ] - [ -0.0000181200000000, -0.0000079200000000, 0.0000203800000000 ] - [ 0.0000220600000000, 0.0000684500000000, -0.0000376000000000 ] - [ -0.0000220600000000, 0.0000684500000000, -0.0000376000000000 ] - [ 0.0000220600000000, -0.0000684500000000, -0.0000376000000000 ] - [ -0.0000220600000000, -0.0000684500000000, -0.0000376000000000 ] - [ -0.0000146000000000, -0.0000787100000000, -0.0000181100000000 ] - [ 0.0004845500000000, 0.0002419900000000, -0.0002961800000000 ] - [ -0.0000191600000000, 0.0000102400000000, 0.0000131100000000 ] - [ -0.0000181200000000, 0.0000079200000000, 0.0000203800000000 ] - [ -0.0004845500000000, 0.0002419900000000, -0.0002961800000000 ] - [ 0.0000146000000000, -0.0000787100000000, -0.0000181100000000 ] - [ 0.0000181200000000, 0.0000079200000000, 0.0000203800000000 ] - [ 0.0000191600000000, 0.0000102400000000, 0.0000131100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002369400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001068500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000171800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000188700000000 ] - [ -0.0004845500000000, -0.0002419900000000, -0.0002961800000000 ] - [ 0.0000146000000000, 0.0000787100000000, -0.0000181100000000 ] - [ 0.0000181200000000, -0.0000079200000000, 0.0000203800000000 ] - [ 0.0000191600000000, -0.0000102400000000, 0.0000131100000000 ] - [ 0.0006229600000000, 0.0009311800000000, -0.0009425700000000 ] - [ -0.0000366000000000, 0.0000106900000000, 0.0001734400000000 ] - [ 0.0000256100000000, 0.0000198200000000, 0.0000238600000000 ] - [ 0.0000131300000000, 0.0000124600000000, 0.0000176200000000 ] - [ 0.0000000000000000, -0.0000969900000000, 0.0001555700000000 ] - [ 0.0000000000000000, -0.0000223900000000, 0.0000387500000000 ] - [ 0.0000000000000000, 0.0000969900000000, 0.0001555700000000 ] - [ 0.0000000000000000, 0.0000223900000000, 0.0000387500000000 ] - [ 0.0006229600000000, -0.0009311800000000, -0.0009425700000000 ] - [ -0.0000366000000000, -0.0000106900000000, 0.0001734400000000 ] - [ 0.0000256100000000, -0.0000198200000000, 0.0000238600000000 ] - [ 0.0000131300000000, -0.0000124600000000, 0.0000176200000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000691700000000, -0.0007158000000000, -0.0023105100000000 ] - [ -0.0001172500000000, -0.0006192400000000, -0.0025305300000000 ] - [ 0.0000028300000000, -0.0004690400000000, -0.0023291400000000 ] - [ -0.0000029900000000, -0.0004901800000000, -0.0023190400000000 ] - [ -0.0000054700000000, 0.0005789800000000, -0.0022600800000000 ] - [ 0.0000022600000000, 0.0005673600000000, -0.0023509000000000 ] - [ -0.0000013700000000, 0.0005004500000000, -0.0025329700000000 ] - [ -0.0000289100000000, 0.0005410300000000, -0.0023995900000000 ] - [ -0.0000752600000000, 0.0005767600000000, 0.0023834400000000 ] - [ 0.0001021000000000, 0.0006315500000000, 0.0023816100000000 ] - [ -0.0000222000000000, 0.0004066500000000, 0.0024448600000000 ] - [ -0.0004770800000000, 0.0002124300000000, 0.0030247900000000 ] - [ -0.0007881200000000, 0.0000465300000000, 0.0022724700000000 ] - [ 0.0351676700000000, -0.0163985300000000, 0.0228201200000000 ] - [ -0.0000025400000000, -0.0004549600000000, 0.0023283700000000 ] - [ 0.0000040400000000, -0.0004520400000000, 0.0023361400000000 ] - [ -0.0004702800000000, -0.0008403400000000, -0.0016493000000000 ] - [ -0.0000229100000000, -0.0006554100000000, -0.0022180200000000 ] - [ 0.0001021100000000, -0.0004300400000000, -0.0022834400000000 ] - [ -0.0000753300000000, -0.0004853500000000, -0.0022809100000000 ] - [ 0.0340066200000000, -0.0144225800000000, 0.0169367200000000 ] - [ -0.0007946400000000, 0.0011080500000000, -0.0023871900000000 ] - [ 0.0000041700000000, 0.0006094000000000, -0.0023285900000000 ] - [ -0.0000025100000000, 0.0006062600000000, -0.0023365700000000 ] - [ -0.0001167400000000, 0.0004412100000000, 0.0021336500000000 ] - [ 0.0000686700000000, 0.0003441000000000, 0.0023557000000000 ] - [ -0.0000029600000000, 0.0005711200000000, 0.0023458500000000 ] - [ 0.0000031100000000, 0.0005924600000000, 0.0023355500000000 ] - [ -0.0000287500000000, -0.0005197500000000, 0.0022647900000000 ] - [ -0.0000010900000000, -0.0005612400000000, 0.0021318900000000 ] - [ 0.0000027300000000, -0.0004942100000000, 0.0023138100000000 ] - [ -0.0000057100000000, -0.0004822600000000, 0.0024053000000000 ] - [ -0.0007881200000000, 0.0000465300000000, -0.0022724700000000 ] - [ 0.0351676700000000, -0.0163985300000000, -0.0228201200000000 ] - [ -0.0000025400000000, -0.0004549600000000, -0.0023283700000000 ] - [ 0.0000040400000000, -0.0004520400000000, -0.0023361400000000 ] - [ -0.0000752600000000, 0.0005767600000000, -0.0023834400000000 ] - [ 0.0001021000000000, 0.0006315500000000, -0.0023816100000000 ] - [ -0.0000222000000000, 0.0004066500000000, -0.0024448600000000 ] - [ -0.0004770800000000, 0.0002124300000000, -0.0030247900000000 ] - [ -0.0000054700000000, 0.0005789800000000, 0.0022600800000000 ] - [ 0.0000022600000000, 0.0005673600000000, 0.0023509000000000 ] - [ -0.0000013700000000, 0.0005004500000000, 0.0025329700000000 ] - [ -0.0000289100000000, 0.0005410300000000, 0.0023995900000000 ] - [ 0.0000691700000000, -0.0007158000000000, 0.0023105100000000 ] - [ -0.0001172500000000, -0.0006192400000000, 0.0025305300000000 ] - [ 0.0000028300000000, -0.0004690400000000, 0.0023291400000000 ] - [ -0.0000029900000000, -0.0004901800000000, 0.0023190400000000 ] - [ -0.0000287500000000, -0.0005197500000000, -0.0022647900000000 ] - [ -0.0000010900000000, -0.0005612400000000, -0.0021318900000000 ] - [ 0.0000027300000000, -0.0004942100000000, -0.0023138100000000 ] - [ -0.0000057100000000, -0.0004822600000000, -0.0024053000000000 ] - [ -0.0001167400000000, 0.0004412100000000, -0.0021336500000000 ] - [ 0.0000686700000000, 0.0003441000000000, -0.0023557000000000 ] - [ -0.0000029600000000, 0.0005711200000000, -0.0023458500000000 ] - [ 0.0000031100000000, 0.0005924600000000, -0.0023355500000000 ] - [ 0.0340066200000000, -0.0144225800000000, -0.0169367200000000 ] - [ -0.0007946400000000, 0.0011080500000000, 0.0023871900000000 ] - [ 0.0000041700000000, 0.0006094000000000, 0.0023285900000000 ] - [ -0.0000025100000000, 0.0006062600000000, 0.0023365700000000 ] - [ -0.0004702800000000, -0.0008403400000000, 0.0016493000000000 ] - [ -0.0000229100000000, -0.0006554100000000, 0.0022180200000000 ] - [ 0.0001021100000000, -0.0004300400000000, 0.0022834400000000 ] - [ -0.0000753300000000, -0.0004853500000000, 0.0022809100000000 ] - [ 0.0007962600000000, -0.0002444900000000, 0.0013649000000000 ] - [ -0.0001331100000000, 0.0014016200000000, 0.0020169300000000 ] - [ 0.0000003300000000, -0.0000884800000000, 0.0014111100000000 ] - [ -0.0000015300000000, -0.0001589100000000, 0.0014236500000000 ] - [ -0.0001289200000000, -0.0001871700000000, -0.0018854600000000 ] - [ 0.0000090200000000, 0.0001041000000000, -0.0013834400000000 ] - [ -0.0000115400000000, -0.0000737200000000, -0.0013798100000000 ] - [ 0.0000111200000000, -0.0000771300000000, -0.0013786700000000 ] - [ 0.0000082400000000, 0.0001038400000000, 0.0014128600000000 ] - [ -0.0001279300000000, -0.0001870500000000, 0.0009130200000000 ] - [ 0.0000111100000000, -0.0000771100000000, 0.0014173400000000 ] - [ -0.0000115300000000, -0.0000736300000000, 0.0014162400000000 ] - [ -0.0001498200000000, 0.0013754500000000, -0.0007938300000000 ] - [ 0.0008000500000000, -0.0002465000000000, -0.0014354200000000 ] - [ -0.0000015200000000, -0.0001589200000000, -0.0013721100000000 ] - [ 0.0000004100000000, -0.0000885500000000, -0.0013846600000000 ] - [ -0.0001289200000000, -0.0001871700000000, 0.0018854600000000 ] - [ 0.0000090200000000, 0.0001041000000000, 0.0013834400000000 ] - [ -0.0000115400000000, -0.0000737200000000, 0.0013798100000000 ] - [ 0.0000111200000000, -0.0000771300000000, 0.0013786700000000 ] - [ 0.0007962600000000, -0.0002444900000000, -0.0013649000000000 ] - [ -0.0001331100000000, 0.0014016200000000, -0.0020169300000000 ] - [ 0.0000003300000000, -0.0000884800000000, -0.0014111100000000 ] - [ -0.0000015300000000, -0.0001589100000000, -0.0014236500000000 ] - [ -0.0001498200000000, 0.0013754500000000, 0.0007938300000000 ] - [ 0.0008000500000000, -0.0002465000000000, 0.0014354200000000 ] - [ -0.0000015200000000, -0.0001589200000000, 0.0013721100000000 ] - [ 0.0000004100000000, -0.0000885500000000, 0.0013846600000000 ] - [ 0.0000082400000000, 0.0001038400000000, -0.0014128600000000 ] - [ -0.0001279300000000, -0.0001870500000000, -0.0009130200000000 ] - [ 0.0000111100000000, -0.0000771100000000, -0.0014173400000000 ] - [ -0.0000115300000000, -0.0000736300000000, -0.0014162400000000 ] - [ -0.1880997900000000, 0.0762332300000000, 0.0000000000000000 ] - [ -0.0009246200000000, -0.0001167300000000, 0.0000000000000000 ] - [ 0.0000710200000000, 0.0000267900000000, 0.0000000000000000 ] - [ 0.0000742100000000, 0.0000204200000000, 0.0000000000000000 ] - [ 0.0064174700000000, -0.0088832000000000, 0.0000000000000000 ] - [ 0.0002026700000000, 0.0003672100000000, 0.0000000000000000 ] - [ 0.0000062100000000, -0.0001147600000000, 0.0000000000000000 ] - [ -0.0000143700000000, -0.0001162500000000, 0.0000000000000000 ] - [ -0.0003217000000000, -0.0000654000000000, 0.0000000000000000 ] - [ -0.0000354900000000, 0.0000833100000000, 0.0000000000000000 ] - [ -0.0003210700000000, -0.0000645900000000, 0.0000000000000000 ] - [ -0.0000351500000000, 0.0000831400000000, 0.0000000000000000 ] - [ 0.0001120700000000, 0.0001167300000000, 0.0000000000000000 ] - [ 0.0000529900000000, -0.0000245700000000, 0.0000000000000000 ] - [ 0.0001123200000000, 0.0001168300000000, 0.0000000000000000 ] - [ 0.0000524800000000, -0.0000244000000000, 0.0000000000000000 ] - [ 0.0001213500000000, 0.0002726800000000, 0.0000000000000000 ] - [ -0.0000987800000000, -0.0000168700000000, 0.0000000000000000 ] - [ 0.0000014900000000, -0.0000840100000000, 0.0000000000000000 ] - [ -0.0000055800000000, -0.0000489800000000, 0.0000000000000000 ] - [ 0.0000544500000000, -0.0002628000000000, 0.0000000000000000 ] - [ 0.0003219900000000, 0.0001591000000000, 0.0000000000000000 ] - [ -0.0000609700000000, 0.0000117300000000, 0.0000000000000000 ] - [ -0.0000447100000000, 0.0000234900000000, 0.0000000000000000 ] - [ -0.0001472800000000, -0.0000618600000000, 0.0000000000000000 ] - [ -0.0001460100000000, -0.0000628500000000, 0.0000000000000000 ] - [ 0.0000535600000000, 0.0000173000000000, 0.0000000000000000 ] - [ 0.0000535700000000, 0.0000172400000000, 0.0000000000000000 ] - [ -0.0000981600000000, -0.0000164400000000, 0.0000000000000000 ] - [ 0.0001207700000000, 0.0002748500000000, 0.0000000000000000 ] - [ -0.0000055200000000, -0.0000489100000000, 0.0000000000000000 ] - [ 0.0000014600000000, -0.0000841300000000, 0.0000000000000000 ] - [ -0.0000562800000000, 0.0000941500000000, 0.0000000000000000 ] - [ -0.0000559000000000, -0.0000175100000000, 0.0000000000000000 ] - [ -0.0000561000000000, -0.0000174900000000, 0.0000000000000000 ] - [ -0.0000558700000000, 0.0000950200000000, 0.0000000000000000 ] - [ 0.0001017400000000, 0.0002803000000000, 0.0000000000000000 ] - [ 0.0000180400000000, 0.0000949700000000, 0.0000000000000000 ] - [ 0.0000181200000000, 0.0000952300000000, 0.0000000000000000 ] - [ 0.0001020800000000, 0.0002793100000000, 0.0000000000000000 ] - [ 0.0001970100000000, 0.0003653200000000, 0.0000000000000000 ] - [ 0.0064596600000000, -0.0089707100000000, 0.0000000000000000 ] - [ -0.0000143900000000, -0.0001160900000000, 0.0000000000000000 ] - [ 0.0000061200000000, -0.0001145800000000, 0.0000000000000000 ] - [ 0.0202702500000000, -0.0011325300000000, 0.0000000000000000 ] - [ 0.0206107900000000, -0.0010498300000000, 0.0000000000000000 ] - [ -0.0000721100000000, 0.0000267800000000, 0.0000000000000000 ] - [ -0.0000720700000000, 0.0000268900000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000833600000000, -0.0005644400000000, -0.0024995800000000 ] - [ 0.0001056100000000, -0.0005218500000000, -0.0022528100000000 ] - [ -0.0000039400000000, -0.0005214700000000, -0.0023245800000000 ] - [ 0.0000026400000000, -0.0005106800000000, -0.0023281100000000 ] - [ -0.0000450500000000, 0.0005470700000000, -0.0023798200000000 ] - [ 0.0000337300000000, 0.0005510800000000, -0.0023262600000000 ] - [ -0.0000312300000000, 0.0006508500000000, -0.0024303800000000 ] - [ 0.0000111700000000, 0.0004903500000000, -0.0023281000000000 ] - [ -0.0000446200000000, 0.0005747600000000, 0.0024746200000000 ] - [ -0.0000504300000000, 0.0005053600000000, 0.0022331700000000 ] - [ 0.0000218200000000, 0.0005877000000000, 0.0023566100000000 ] - [ 0.0007944900000000, -0.0002563800000000, 0.0027071900000000 ] - [ -0.0005058900000000, -0.0009187400000000, 0.0030865000000000 ] - [ -0.0160017100000000, 0.0139229600000000, -0.0094707800000000 ] - [ 0.0000008900000000, -0.0005214900000000, 0.0023148800000000 ] - [ -0.0000021000000000, -0.0004935900000000, 0.0023406200000000 ] - [ 0.0007851900000000, -0.0013201600000000, -0.0019403700000000 ] - [ 0.0000213700000000, -0.0004736000000000, -0.0023057800000000 ] - [ -0.0000488900000000, -0.0005547000000000, -0.0024292100000000 ] - [ -0.0000438000000000, -0.0004861500000000, -0.0021903900000000 ] - [ -0.0164490100000000, 0.0149700200000000, -0.0144800000000000 ] - [ -0.0005005100000000, 0.0001429300000000, -0.0015732700000000 ] - [ -0.0000019500000000, 0.0005673100000000, -0.0023244700000000 ] - [ 0.0000009700000000, 0.0005398300000000, -0.0023497800000000 ] - [ 0.0001057900000000, 0.0005389600000000, 0.0024118600000000 ] - [ -0.0000831100000000, 0.0004950700000000, 0.0021657600000000 ] - [ 0.0000026600000000, 0.0005505800000000, 0.0023369000000000 ] - [ -0.0000039300000000, 0.0005399700000000, 0.0023403400000000 ] - [ 0.0000113400000000, -0.0005706000000000, 0.0023362900000000 ] - [ -0.0000316200000000, -0.0004102000000000, 0.0022326200000000 ] - [ 0.0000338300000000, -0.0005107600000000, 0.0023388800000000 ] - [ -0.0000448200000000, -0.0005142500000000, 0.0022860900000000 ] - [ -0.0005058900000000, -0.0009187400000000, -0.0030865000000000 ] - [ -0.0160017100000000, 0.0139229600000000, 0.0094707800000000 ] - [ 0.0000008900000000, -0.0005214900000000, -0.0023148800000000 ] - [ -0.0000021000000000, -0.0004935900000000, -0.0023406200000000 ] - [ -0.0000446200000000, 0.0005747600000000, -0.0024746200000000 ] - [ -0.0000504300000000, 0.0005053600000000, -0.0022331700000000 ] - [ 0.0000218200000000, 0.0005877000000000, -0.0023566100000000 ] - [ 0.0007944900000000, -0.0002563800000000, -0.0027071900000000 ] - [ -0.0000450500000000, 0.0005470700000000, 0.0023798200000000 ] - [ 0.0000337300000000, 0.0005510800000000, 0.0023262600000000 ] - [ -0.0000312300000000, 0.0006508500000000, 0.0024303800000000 ] - [ 0.0000111700000000, 0.0004903500000000, 0.0023281000000000 ] - [ -0.0000833600000000, -0.0005644400000000, 0.0024995800000000 ] - [ 0.0001056100000000, -0.0005218500000000, 0.0022528100000000 ] - [ -0.0000039400000000, -0.0005214700000000, 0.0023245800000000 ] - [ 0.0000026400000000, -0.0005106800000000, 0.0023281100000000 ] - [ 0.0000113400000000, -0.0005706000000000, -0.0023362900000000 ] - [ -0.0000316200000000, -0.0004102000000000, -0.0022326200000000 ] - [ 0.0000338300000000, -0.0005107600000000, -0.0023388800000000 ] - [ -0.0000448200000000, -0.0005142500000000, -0.0022860900000000 ] - [ 0.0001057900000000, 0.0005389600000000, -0.0024118600000000 ] - [ -0.0000831100000000, 0.0004950700000000, -0.0021657600000000 ] - [ 0.0000026600000000, 0.0005505800000000, -0.0023369000000000 ] - [ -0.0000039300000000, 0.0005399700000000, -0.0023403400000000 ] - [ -0.0164490100000000, 0.0149700200000000, 0.0144800000000000 ] - [ -0.0005005100000000, 0.0001429300000000, 0.0015732700000000 ] - [ -0.0000019500000000, 0.0005673100000000, 0.0023244700000000 ] - [ 0.0000009700000000, 0.0005398300000000, 0.0023497800000000 ] - [ 0.0007851900000000, -0.0013201600000000, 0.0019403700000000 ] - [ 0.0000213700000000, -0.0004736000000000, 0.0023057800000000 ] - [ -0.0000488900000000, -0.0005547000000000, 0.0024292100000000 ] - [ -0.0000438000000000, -0.0004861500000000, 0.0021903900000000 ] - [ -0.0003980300000000, 0.0003346500000000, 0.0014113300000000 ] - [ 0.0012358000000000, 0.0011211200000000, 0.0023209300000000 ] - [ -0.0000007400000000, -0.0000572400000000, 0.0014106200000000 ] - [ -0.0000006300000000, -0.0000089200000000, 0.0014177500000000 ] - [ 0.0001208200000000, 0.0002494100000000, -0.0011539500000000 ] - [ -0.0001086600000000, 0.0000012700000000, -0.0014771800000000 ] - [ 0.0000055200000000, -0.0000382400000000, -0.0013900800000000 ] - [ -0.0000066300000000, -0.0000186600000000, -0.0013875600000000 ] - [ -0.0001083000000000, 0.0000006700000000, 0.0013189100000000 ] - [ 0.0001222000000000, 0.0002494900000000, 0.0016415400000000 ] - [ -0.0000067000000000, -0.0000187700000000, 0.0014081300000000 ] - [ 0.0000056100000000, -0.0000383600000000, 0.0014055300000000 ] - [ 0.0012177800000000, 0.0010869900000000, -0.0004975700000000 ] - [ -0.0003926900000000, 0.0003326000000000, -0.0013914400000000 ] - [ -0.0000006200000000, -0.0000076900000000, -0.0013780100000000 ] - [ -0.0000006500000000, -0.0000572900000000, -0.0013853800000000 ] - [ 0.0001208200000000, 0.0002494100000000, 0.0011539500000000 ] - [ -0.0001086600000000, 0.0000012700000000, 0.0014771800000000 ] - [ 0.0000055200000000, -0.0000382400000000, 0.0013900800000000 ] - [ -0.0000066300000000, -0.0000186600000000, 0.0013875600000000 ] - [ -0.0003980300000000, 0.0003346500000000, -0.0014113300000000 ] - [ 0.0012358000000000, 0.0011211200000000, -0.0023209300000000 ] - [ -0.0000007400000000, -0.0000572400000000, -0.0014106200000000 ] - [ -0.0000006300000000, -0.0000089200000000, -0.0014177500000000 ] - [ 0.0012177800000000, 0.0010869900000000, 0.0004975700000000 ] - [ -0.0003926900000000, 0.0003326000000000, 0.0013914400000000 ] - [ -0.0000006200000000, -0.0000076900000000, 0.0013780100000000 ] - [ -0.0000006500000000, -0.0000572900000000, 0.0013853800000000 ] - [ -0.0001083000000000, 0.0000006700000000, -0.0013189100000000 ] - [ 0.0001222000000000, 0.0002494900000000, -0.0016415400000000 ] - [ -0.0000067000000000, -0.0000187700000000, -0.0014081300000000 ] - [ 0.0000056100000000, -0.0000383600000000, -0.0014055300000000 ] - [ 0.0762116200000000, -0.0954414800000000, 0.0000000000000000 ] - [ -0.0001169800000000, 0.0005127600000000, 0.0000000000000000 ] - [ 0.0000268000000000, -0.0000035500000000, 0.0000000000000000 ] - [ 0.0000204300000000, 0.0000313400000000, 0.0000000000000000 ] - [ -0.0094355100000000, 0.0165652800000000, 0.0000000000000000 ] - [ 0.0003202400000000, -0.0000630100000000, 0.0000000000000000 ] - [ -0.0000064900000000, -0.0000770300000000, 0.0000000000000000 ] - [ 0.0000073200000000, 0.0000059800000000, 0.0000000000000000 ] - [ 0.0000656900000000, 0.0005846200000000, 0.0000000000000000 ] - [ -0.0000834000000000, -0.0000855900000000, 0.0000000000000000 ] - [ 0.0000641100000000, 0.0005716100000000, 0.0000000000000000 ] - [ -0.0000829300000000, -0.0000853400000000, 0.0000000000000000 ] - [ 0.0001175600000000, -0.0000825300000000, 0.0000000000000000 ] - [ -0.0000243300000000, 0.0000327500000000, 0.0000000000000000 ] - [ 0.0001158100000000, -0.0000822700000000, 0.0000000000000000 ] - [ -0.0000247200000000, 0.0000327900000000, 0.0000000000000000 ] - [ -0.0000647300000000, -0.0000975100000000, 0.0000000000000000 ] - [ 0.0000521800000000, 0.0000926900000000, 0.0000000000000000 ] - [ -0.0000006700000000, -0.0000106700000000, 0.0000000000000000 ] - [ 0.0000066700000000, -0.0000311800000000, 0.0000000000000000 ] - [ 0.0002625900000000, 0.0001770900000000, 0.0000000000000000 ] - [ -0.0001590900000000, -0.0002082000000000, 0.0000000000000000 ] - [ -0.0000118400000000, 0.0000108200000000, 0.0000000000000000 ] - [ -0.0000233700000000, 0.0000038800000000, 0.0000000000000000 ] - [ -0.0000623900000000, 0.0000080600000000, 0.0000000000000000 ] - [ -0.0000621300000000, 0.0000079000000000, 0.0000000000000000 ] - [ 0.0000172400000000, 0.0000117800000000, 0.0000000000000000 ] - [ 0.0000172700000000, 0.0000116800000000, 0.0000000000000000 ] - [ 0.0000522600000000, 0.0000930100000000, 0.0000000000000000 ] - [ -0.0000645500000000, -0.0000953500000000, 0.0000000000000000 ] - [ 0.0000067200000000, -0.0000309500000000, 0.0000000000000000 ] - [ -0.0000007900000000, -0.0000112100000000, 0.0000000000000000 ] - [ 0.0000169200000000, -0.0000180700000000, 0.0000000000000000 ] - [ -0.0000951800000000, -0.0000179900000000, 0.0000000000000000 ] - [ -0.0000941600000000, -0.0000177900000000, 0.0000000000000000 ] - [ 0.0000178300000000, -0.0000177400000000, 0.0000000000000000 ] - [ 0.0002742400000000, -0.0001717400000000, 0.0000000000000000 ] - [ 0.0000958400000000, 0.0001151800000000, 0.0000000000000000 ] - [ 0.0000945400000000, 0.0001143700000000, 0.0000000000000000 ] - [ 0.0002853700000000, -0.0001781500000000, 0.0000000000000000 ] - [ 0.0003171300000000, -0.0000676800000000, 0.0000000000000000 ] - [ -0.0094621300000000, 0.0164149800000000, 0.0000000000000000 ] - [ 0.0000077700000000, 0.0000060100000000, 0.0000000000000000 ] - [ -0.0000072900000000, -0.0000775100000000, 0.0000000000000000 ] - [ 0.0011804300000000, 0.0006191100000000, 0.0000000000000000 ] - [ 0.0010029500000000, 0.0006304000000000, 0.0000000000000000 ] - [ -0.0000270400000000, 0.0000024700000000, 0.0000000000000000 ] - [ -0.0000269900000000, 0.0000024900000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000727500000000, -0.0005437800000000, -0.0023989700000000 ] - [ 0.0000000900000000, -0.0005731600000000, -0.0024026200000000 ] - [ -0.0000005800000000, -0.0005187200000000, -0.0023452700000000 ] - [ 0.0000008900000000, -0.0005295300000000, -0.0023334400000000 ] - [ 0.0000228500000000, 0.0005130200000000, -0.0023397700000000 ] - [ -0.0000184800000000, 0.0005302600000000, -0.0023366500000000 ] - [ 0.0000207100000000, 0.0004985500000000, -0.0023173500000000 ] - [ 0.0000037700000000, 0.0005437100000000, -0.0023652200000000 ] - [ 0.0000371000000000, 0.0004870300000000, 0.0022667500000000 ] - [ 0.0000635100000000, 0.0005773400000000, 0.0023936800000000 ] - [ -0.0000162500000000, 0.0004537300000000, 0.0024130700000000 ] - [ 0.0008343900000000, 0.0017213400000000, 0.0010300600000000 ] - [ 0.0005869000000000, 0.0006661700000000, 0.0009233800000000 ] - [ 0.0227920700000000, -0.0140285800000000, 0.0283355500000000 ] - [ 0.0000029700000000, -0.0005225800000000, 0.0023463000000000 ] - [ 0.0000006400000000, -0.0005468400000000, 0.0023207500000000 ] - [ 0.0008250000000000, 0.0007163700000000, -0.0036844500000000 ] - [ -0.0000154600000000, -0.0006062500000000, -0.0022518200000000 ] - [ 0.0000626800000000, -0.0004853200000000, -0.0022717100000000 ] - [ 0.0000362300000000, -0.0005755800000000, -0.0023965600000000 ] - [ 0.0216631200000000, -0.0123235700000000, 0.0226419100000000 ] - [ 0.0006364200000000, 0.0017420000000000, -0.0037849400000000 ] - [ 0.0000006600000000, 0.0005146500000000, -0.0023440200000000 ] - [ 0.0000029800000000, 0.0005384900000000, -0.0023190800000000 ] - [ 0.0000011000000000, 0.0004880600000000, 0.0022613400000000 ] - [ 0.0000709100000000, 0.0005151100000000, 0.0022705100000000 ] - [ 0.0000009000000000, 0.0005319300000000, 0.0023317900000000 ] - [ -0.0000006300000000, 0.0005420900000000, 0.0023204000000000 ] - [ 0.0000032900000000, -0.0005170100000000, 0.0023001300000000 ] - [ 0.0000207000000000, -0.0005639300000000, 0.0023489600000000 ] - [ -0.0000177800000000, -0.0005314200000000, 0.0023286000000000 ] - [ 0.0000224000000000, -0.0005488300000000, 0.0023248400000000 ] - [ -0.0006364200000000, -0.0017420000000000, -0.0037849400000000 ] - [ -0.0216631200000000, 0.0123235700000000, 0.0226419100000000 ] - [ -0.0000029800000000, -0.0005384900000000, -0.0023190800000000 ] - [ -0.0000006600000000, -0.0005146500000000, -0.0023440200000000 ] - [ -0.0000362300000000, 0.0005755800000000, -0.0023965600000000 ] - [ -0.0000626800000000, 0.0004853200000000, -0.0022717100000000 ] - [ 0.0000154600000000, 0.0006062500000000, -0.0022518200000000 ] - [ -0.0008250000000000, -0.0007163700000000, -0.0036844500000000 ] - [ -0.0000224000000000, 0.0005488300000000, 0.0023248400000000 ] - [ 0.0000177800000000, 0.0005314200000000, 0.0023286000000000 ] - [ -0.0000207000000000, 0.0005639300000000, 0.0023489600000000 ] - [ -0.0000032900000000, 0.0005170100000000, 0.0023001300000000 ] - [ -0.0000709100000000, -0.0005151100000000, 0.0022705100000000 ] - [ -0.0000011000000000, -0.0004880600000000, 0.0022613400000000 ] - [ 0.0000006300000000, -0.0005420900000000, 0.0023204000000000 ] - [ -0.0000009000000000, -0.0005319300000000, 0.0023317900000000 ] - [ -0.0000037700000000, -0.0005437100000000, -0.0023652200000000 ] - [ -0.0000207100000000, -0.0004985500000000, -0.0023173500000000 ] - [ 0.0000184800000000, -0.0005302600000000, -0.0023366500000000 ] - [ -0.0000228500000000, -0.0005130200000000, -0.0023397700000000 ] - [ -0.0000000900000000, 0.0005731600000000, -0.0024026200000000 ] - [ -0.0000727500000000, 0.0005437800000000, -0.0023989700000000 ] - [ -0.0000008900000000, 0.0005295300000000, -0.0023334400000000 ] - [ 0.0000005800000000, 0.0005187200000000, -0.0023452700000000 ] - [ -0.0227920700000000, 0.0140285800000000, 0.0283355500000000 ] - [ -0.0005869000000000, -0.0006661700000000, 0.0009233800000000 ] - [ -0.0000006400000000, 0.0005468400000000, 0.0023207500000000 ] - [ -0.0000029700000000, 0.0005225800000000, 0.0023463000000000 ] - [ -0.0008343900000000, -0.0017213400000000, 0.0010300600000000 ] - [ 0.0000162500000000, -0.0004537300000000, 0.0024130700000000 ] - [ -0.0000635100000000, -0.0005773400000000, 0.0023936800000000 ] - [ -0.0000371000000000, -0.0004870300000000, 0.0022667500000000 ] - [ -0.0001263900000000, 0.0001413700000000, 0.0012486400000000 ] - [ 0.0010974500000000, 0.0018540000000000, 0.0023653300000000 ] - [ 0.0000091000000000, 0.0000033300000000, 0.0013994200000000 ] - [ -0.0000103500000000, -0.0000460900000000, 0.0013942900000000 ] - [ 0.0000330100000000, 0.0001498600000000, -0.0010806100000000 ] - [ -0.0000524100000000, 0.0000298200000000, -0.0013610000000000 ] - [ -0.0000049400000000, 0.0000030300000000, -0.0013993700000000 ] - [ 0.0000030400000000, -0.0000056300000000, -0.0013919200000000 ] - [ -0.0000530700000000, 0.0000306800000000, 0.0014351000000000 ] - [ 0.0000369600000000, 0.0001492000000000, 0.0017181300000000 ] - [ 0.0000032700000000, -0.0000057900000000, 0.0014036100000000 ] - [ -0.0000051300000000, 0.0000031200000000, 0.0013962100000000 ] - [ 0.0010724000000000, 0.0018114400000000, -0.0004597800000000 ] - [ -0.0001311400000000, 0.0001454700000000, -0.0015557900000000 ] - [ -0.0000102000000000, -0.0000471600000000, -0.0014025800000000 ] - [ 0.0000089900000000, 0.0000036200000000, -0.0013969500000000 ] - [ -0.0000369600000000, -0.0001492000000000, 0.0017181300000000 ] - [ 0.0000530700000000, -0.0000306800000000, 0.0014351000000000 ] - [ 0.0000051300000000, -0.0000031200000000, 0.0013962100000000 ] - [ -0.0000032700000000, 0.0000057900000000, 0.0014036100000000 ] - [ 0.0001311400000000, -0.0001454700000000, -0.0015557900000000 ] - [ -0.0010724000000000, -0.0018114400000000, -0.0004597800000000 ] - [ -0.0000089900000000, -0.0000036200000000, -0.0013969500000000 ] - [ 0.0000102000000000, 0.0000471600000000, -0.0014025800000000 ] - [ -0.0010974500000000, -0.0018540000000000, 0.0023653300000000 ] - [ 0.0001263900000000, -0.0001413700000000, 0.0012486400000000 ] - [ 0.0000103500000000, 0.0000460900000000, 0.0013942900000000 ] - [ -0.0000091000000000, -0.0000033300000000, 0.0013994200000000 ] - [ 0.0000524100000000, -0.0000298200000000, -0.0013610000000000 ] - [ -0.0000330100000000, -0.0001498600000000, -0.0010806100000000 ] - [ -0.0000030400000000, 0.0000056300000000, -0.0013919200000000 ] - [ 0.0000049400000000, -0.0000030300000000, -0.0013993700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1268079700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006457700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000075500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000097600000000 ] - [ 0.0000924300000000, -0.0001560900000000, 0.0078333000000000 ] - [ -0.0000044800000000, -0.0000081900000000, 0.0000165900000000 ] - [ 0.0000001400000000, -0.0000001600000000, 0.0000165100000000 ] - [ 0.0000001300000000, 0.0000000900000000, -0.0000348900000000 ] - [ -0.0000050900000000, -0.0000081600000000, 0.0000280500000000 ] - [ 0.0000005300000000, 0.0000003200000000, 0.0000267000000000 ] - [ 0.0000050900000000, 0.0000081600000000, 0.0000280500000000 ] - [ -0.0000005300000000, -0.0000003200000000, 0.0000267000000000 ] - [ -0.0000002100000000, 0.0000003700000000, 0.0000268200000000 ] - [ 0.0000003700000000, -0.0000002200000000, 0.0000031200000000 ] - [ 0.0000002100000000, -0.0000003700000000, 0.0000268200000000 ] - [ -0.0000003700000000, 0.0000002200000000, 0.0000031200000000 ] - [ 0.0000000800000000, -0.0000011300000000, 0.0000156100000000 ] - [ 0.0000001300000000, 0.0000009200000000, 0.0000177400000000 ] - [ -0.0000001200000000, -0.0000006500000000, -0.0000054400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000048000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000381800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000316600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000102900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000023700000000 ] - [ -0.0000021900000000, 0.0000009900000000, -0.0000269700000000 ] - [ 0.0000021900000000, -0.0000009900000000, -0.0000269700000000 ] - [ 0.0000001100000000, -0.0000001000000000, 0.0000027300000000 ] - [ -0.0000001100000000, 0.0000001000000000, 0.0000027300000000 ] - [ -0.0000001300000000, -0.0000009200000000, 0.0000177400000000 ] - [ -0.0000000800000000, 0.0000011300000000, 0.0000156100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000048000000000 ] - [ 0.0000001200000000, 0.0000006500000000, -0.0000054400000000 ] - [ 0.0000000500000000, 0.0000001100000000, 0.0000042700000000 ] - [ 0.0000003000000000, 0.0000000800000000, 0.0000042500000000 ] - [ -0.0000003000000000, -0.0000000800000000, 0.0000042500000000 ] - [ -0.0000000500000000, -0.0000001100000000, 0.0000042700000000 ] - [ -0.0000023200000000, -0.0000065900000000, 0.0001714300000000 ] - [ -0.0000001300000000, -0.0000001300000000, -0.0000416400000000 ] - [ 0.0000001300000000, 0.0000001300000000, -0.0000416400000000 ] - [ 0.0000023200000000, 0.0000065900000000, 0.0001714300000000 ] - [ 0.0000044800000000, 0.0000081900000000, 0.0000165900000000 ] - [ -0.0000924300000000, 0.0001560900000000, 0.0078333000000000 ] - [ -0.0000001300000000, -0.0000000900000000, -0.0000348900000000 ] - [ -0.0000001400000000, 0.0000001600000000, 0.0000165100000000 ] - [ 0.0001788600000000, -0.0000099900000000, 0.0074072800000000 ] - [ -0.0001788600000000, 0.0000099900000000, 0.0074072800000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0000058400000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0000058400000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000836000000000, -0.0005304300000000, -0.0023361600000000 ] - [ 0.0000559900000000, -0.0005311200000000, -0.0023358500000000 ] - [ 0.0000043200000000, -0.0005304200000000, -0.0023354100000000 ] - [ 0.0000052300000000, -0.0005307400000000, -0.0023356200000000 ] - [ -0.0000836000000000, 0.0005304300000000, -0.0023361600000000 ] - [ 0.0000559900000000, 0.0005311200000000, -0.0023358500000000 ] - [ 0.0000043200000000, 0.0005304200000000, -0.0023354100000000 ] - [ 0.0000052300000000, 0.0005307400000000, -0.0023356200000000 ] - [ -0.0004921600000000, 0.0013824100000000, 0.0030369300000000 ] - [ -0.0004955400000000, -0.0003116400000000, 0.0016200000000000 ] - [ -0.0000332700000000, 0.0006281700000000, 0.0022236500000000 ] - [ -0.0000339600000000, 0.0004342200000000, 0.0024459900000000 ] - [ -0.0004921600000000, -0.0013824100000000, 0.0030369300000000 ] - [ -0.0004955400000000, 0.0003116400000000, 0.0016200000000000 ] - [ -0.0000332700000000, -0.0006281700000000, 0.0022236500000000 ] - [ -0.0000339600000000, -0.0004342200000000, 0.0024459900000000 ] - [ 0.0051819900000000, -0.0005772800000000, -0.0023077400000000 ] - [ 0.0000541800000000, -0.0005301600000000, -0.0023325900000000 ] - [ -0.0000194900000000, -0.0005310000000000, -0.0023348400000000 ] - [ 0.0000031100000000, -0.0005308800000000, -0.0023352300000000 ] - [ 0.0051819900000000, 0.0005772800000000, -0.0023077400000000 ] - [ 0.0000541800000000, 0.0005301600000000, -0.0023325900000000 ] - [ -0.0000194900000000, 0.0005310000000000, -0.0023348400000000 ] - [ 0.0000031100000000, 0.0005308800000000, -0.0023352300000000 ] - [ -0.0000183100000000, 0.0006174800000000, 0.0024698200000000 ] - [ -0.0000184800000000, 0.0004431700000000, 0.0022000300000000 ] - [ 0.0000008800000000, 0.0005311300000000, 0.0023418300000000 ] - [ 0.0000011300000000, 0.0005305900000000, 0.0023293500000000 ] - [ -0.0000183100000000, -0.0006174800000000, 0.0024698200000000 ] - [ -0.0000184800000000, -0.0004431700000000, 0.0022000300000000 ] - [ 0.0000008800000000, -0.0005311300000000, 0.0023418300000000 ] - [ 0.0000011300000000, -0.0005305900000000, 0.0023293500000000 ] - [ -0.0004921600000000, -0.0013824100000000, -0.0030369300000000 ] - [ -0.0004955400000000, 0.0003116400000000, -0.0016200000000000 ] - [ -0.0000332700000000, -0.0006281700000000, -0.0022236500000000 ] - [ -0.0000339600000000, -0.0004342200000000, -0.0024459900000000 ] - [ -0.0004921600000000, 0.0013824100000000, -0.0030369300000000 ] - [ -0.0004955400000000, -0.0003116400000000, -0.0016200000000000 ] - [ -0.0000332700000000, 0.0006281700000000, -0.0022236500000000 ] - [ -0.0000339600000000, 0.0004342200000000, -0.0024459900000000 ] - [ -0.0000836000000000, 0.0005304300000000, 0.0023361600000000 ] - [ 0.0000559900000000, 0.0005311200000000, 0.0023358500000000 ] - [ 0.0000043200000000, 0.0005304200000000, 0.0023354100000000 ] - [ 0.0000052300000000, 0.0005307400000000, 0.0023356200000000 ] - [ -0.0000836000000000, -0.0005304300000000, 0.0023361600000000 ] - [ 0.0000559900000000, -0.0005311200000000, 0.0023358500000000 ] - [ 0.0000043200000000, -0.0005304200000000, 0.0023354100000000 ] - [ 0.0000052300000000, -0.0005307400000000, 0.0023356200000000 ] - [ -0.0000183100000000, -0.0006174800000000, -0.0024698200000000 ] - [ -0.0000184800000000, -0.0004431700000000, -0.0022000300000000 ] - [ 0.0000008800000000, -0.0005311300000000, -0.0023418300000000 ] - [ 0.0000011300000000, -0.0005305900000000, -0.0023293500000000 ] - [ -0.0000183100000000, 0.0006174800000000, -0.0024698200000000 ] - [ -0.0000184800000000, 0.0004431700000000, -0.0022000300000000 ] - [ 0.0000008800000000, 0.0005311300000000, -0.0023418300000000 ] - [ 0.0000011300000000, 0.0005305900000000, -0.0023293500000000 ] - [ 0.0051819900000000, 0.0005772800000000, 0.0023077400000000 ] - [ 0.0000541800000000, 0.0005301600000000, 0.0023325900000000 ] - [ -0.0000194900000000, 0.0005310000000000, 0.0023348400000000 ] - [ 0.0000031100000000, 0.0005308800000000, 0.0023352300000000 ] - [ 0.0051819900000000, -0.0005772800000000, 0.0023077400000000 ] - [ 0.0000541800000000, -0.0005301600000000, 0.0023325900000000 ] - [ -0.0000194900000000, -0.0005310000000000, 0.0023348400000000 ] - [ 0.0000031100000000, -0.0005308800000000, 0.0023352300000000 ] - [ 0.0015361000000000, 0.0000000000000000, 0.0005039500000000 ] - [ 0.0015764000000000, 0.0000000000000000, 0.0023108200000000 ] - [ 0.0000012400000000, 0.0000000000000000, 0.0014054600000000 ] - [ 0.0000011200000000, 0.0000000000000000, 0.0013872900000000 ] - [ 0.0002471800000000, 0.0000000000000000, -0.0013981100000000 ] - [ -0.0002269000000000, 0.0000000000000000, -0.0013974000000000 ] - [ 0.0000059600000000, 0.0000000000000000, -0.0013962700000000 ] - [ -0.0000059000000000, 0.0000000000000000, -0.0013961300000000 ] - [ -0.0000097200000000, -0.0000300700000000, 0.0013735600000000 ] - [ -0.0000103300000000, 0.0000300200000000, 0.0014180800000000 ] - [ -0.0000097200000000, 0.0000300700000000, 0.0013735600000000 ] - [ -0.0000103300000000, -0.0000300200000000, 0.0014180800000000 ] - [ 0.0001098500000000, -0.0000037900000000, -0.0014000100000000 ] - [ -0.0000412700000000, -0.0000004300000000, -0.0013963400000000 ] - [ 0.0001098500000000, 0.0000037900000000, -0.0014000100000000 ] - [ -0.0000412700000000, 0.0000004300000000, -0.0013963400000000 ] - [ 0.0002471800000000, 0.0000000000000000, 0.0013981100000000 ] - [ -0.0002269000000000, 0.0000000000000000, 0.0013974000000000 ] - [ 0.0000059600000000, 0.0000000000000000, 0.0013962700000000 ] - [ -0.0000059000000000, 0.0000000000000000, 0.0013961300000000 ] - [ 0.0015361000000000, 0.0000000000000000, -0.0005039500000000 ] - [ 0.0015764000000000, 0.0000000000000000, -0.0023108200000000 ] - [ 0.0000012400000000, 0.0000000000000000, -0.0014054600000000 ] - [ 0.0000011200000000, 0.0000000000000000, -0.0013872900000000 ] - [ 0.0001098500000000, -0.0000037900000000, 0.0014000100000000 ] - [ -0.0000412700000000, -0.0000004300000000, 0.0013963400000000 ] - [ 0.0001098500000000, 0.0000037900000000, 0.0014000100000000 ] - [ -0.0000412700000000, 0.0000004300000000, 0.0013963400000000 ] - [ -0.0000097200000000, -0.0000300700000000, -0.0013735600000000 ] - [ -0.0000103300000000, 0.0000300200000000, -0.0014180800000000 ] - [ -0.0000097200000000, 0.0000300700000000, -0.0013735600000000 ] - [ -0.0000103300000000, -0.0000300200000000, -0.0014180800000000 ] - [ 0.0064218900000000, -0.0093564800000000, 0.0000000000000000 ] - [ 0.0001943400000000, 0.0003173000000000, 0.0000000000000000 ] - [ 0.0000060900000000, -0.0000065100000000, 0.0000000000000000 ] - [ -0.0000144900000000, 0.0000073800000000, 0.0000000000000000 ] - [ -0.0503647200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003624300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000139700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000502300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0064218900000000, 0.0093564800000000, 0.0000000000000000 ] - [ 0.0001943400000000, -0.0003173000000000, 0.0000000000000000 ] - [ 0.0000060900000000, 0.0000065100000000, 0.0000000000000000 ] - [ -0.0000144900000000, -0.0000073800000000, 0.0000000000000000 ] - [ 0.0001217200000000, -0.0000646800000000, 0.0000000000000000 ] - [ -0.0000976300000000, 0.0000525300000000, 0.0000000000000000 ] - [ 0.0000011700000000, -0.0000006100000000, 0.0000000000000000 ] - [ -0.0000055600000000, 0.0000067700000000, 0.0000000000000000 ] - [ -0.0000668900000000, -0.0000002000000000, 0.0000000000000000 ] - [ 0.0000185300000000, 0.0000002600000000, 0.0000000000000000 ] - [ -0.0000668900000000, 0.0000002000000000, 0.0000000000000000 ] - [ 0.0000185300000000, -0.0000002600000000, 0.0000000000000000 ] - [ 0.0001217200000000, 0.0000646800000000, 0.0000000000000000 ] - [ -0.0000976300000000, -0.0000525300000000, 0.0000000000000000 ] - [ 0.0000011700000000, 0.0000006100000000, 0.0000000000000000 ] - [ -0.0000055600000000, -0.0000067700000000, 0.0000000000000000 ] - [ 0.0001202900000000, -0.0000643600000000, 0.0000000000000000 ] - [ -0.0000992400000000, 0.0000521700000000, 0.0000000000000000 ] - [ 0.0000016900000000, -0.0000006700000000, 0.0000000000000000 ] - [ -0.0000057100000000, 0.0000068500000000, 0.0000000000000000 ] - [ 0.0000388500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000379900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000030300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000029900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001202900000000, 0.0000643600000000, 0.0000000000000000 ] - [ -0.0000992400000000, -0.0000521700000000, 0.0000000000000000 ] - [ 0.0000016900000000, 0.0000006700000000, 0.0000000000000000 ] - [ -0.0000057100000000, -0.0000068500000000, 0.0000000000000000 ] - [ 0.0064555700000000, -0.0095402000000000, 0.0000000000000000 ] - [ 0.0002052400000000, 0.0003199700000000, 0.0000000000000000 ] - [ 0.0000060000000000, -0.0000071200000000, 0.0000000000000000 ] - [ -0.0000145000000000, 0.0000079300000000, 0.0000000000000000 ] - [ 0.0001175600000000, -0.0002507600000000, 0.0000000000000000 ] - [ 0.0001192500000000, 0.0002357100000000, 0.0000000000000000 ] - [ 0.0001175600000000, 0.0002507600000000, 0.0000000000000000 ] - [ 0.0001192500000000, -0.0002357100000000, 0.0000000000000000 ] - [ 0.0064555700000000, 0.0095402000000000, 0.0000000000000000 ] - [ 0.0002052400000000, -0.0003199700000000, 0.0000000000000000 ] - [ 0.0000060000000000, 0.0000071200000000, 0.0000000000000000 ] - [ -0.0000145000000000, -0.0000079300000000, 0.0000000000000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0007544900000000, -0.0020403200000000 ] - [ 0.0000000000000000, -0.0005438000000000, -0.0023354000000000 ] - [ 0.0000000000000000, -0.0007070500000000, -0.0022515400000000 ] - [ 0.0000000000000000, -0.0005571900000000, -0.0023647600000000 ] - [ 0.0000000000000000, 0.0003026900000000, -0.0026257700000000 ] - [ 0.0000000000000000, 0.0005171600000000, -0.0023286300000000 ] - [ 0.0000000000000000, 0.0003542300000000, -0.0024114600000000 ] - [ 0.0000000000000000, 0.0005045100000000, -0.0022997200000000 ] - [ -0.0003609100000000, -0.0001670500000000, 0.0027061000000000 ] - [ 0.0003609100000000, -0.0001670500000000, 0.0027061000000000 ] - [ 0.0000007300000000, 0.0004923100000000, 0.0022822000000000 ] - [ -0.0000007300000000, 0.0004923100000000, 0.0022822000000000 ] - [ 0.0003539600000000, -0.0012243500000000, 0.0019658900000000 ] - [ -0.0003539600000000, -0.0012243500000000, 0.0019658900000000 ] - [ -0.0000010200000000, -0.0005678700000000, 0.0023829600000000 ] - [ 0.0000010200000000, -0.0005678700000000, 0.0023829600000000 ] - [ 0.0000000000000000, 0.0446408500000000, -0.0273304000000000 ] - [ 0.0000000000000000, -0.0003506800000000, -0.0021663700000000 ] - [ 0.0000000000000000, -0.0006138400000000, -0.0023170700000000 ] - [ 0.0000000000000000, -0.0006200400000000, -0.0023873900000000 ] - [ 0.0000000000000000, 0.0437526800000000, 0.0210266000000000 ] - [ 0.0000000000000000, 0.0007103100000000, -0.0024977500000000 ] - [ 0.0000000000000000, 0.0004481100000000, -0.0023467400000000 ] - [ 0.0000000000000000, 0.0004412400000000, -0.0022771300000000 ] - [ -0.0001188600000000, 0.0006635400000000, 0.0023359000000000 ] - [ 0.0001188600000000, 0.0006635400000000, 0.0023359000000000 ] - [ 0.0000108400000000, 0.0004639900000000, 0.0023286900000000 ] - [ -0.0000108400000000, 0.0004639900000000, 0.0023286900000000 ] - [ 0.0001195900000000, -0.0003978800000000, 0.0023292400000000 ] - [ -0.0001195900000000, -0.0003978800000000, 0.0023292400000000 ] - [ -0.0000110200000000, -0.0005974000000000, 0.0023357700000000 ] - [ 0.0000110200000000, -0.0005974000000000, 0.0023357700000000 ] - [ 0.0003539600000000, -0.0012243500000000, -0.0019658900000000 ] - [ -0.0003539600000000, -0.0012243500000000, -0.0019658900000000 ] - [ -0.0000010200000000, -0.0005678700000000, -0.0023829600000000 ] - [ 0.0000010200000000, -0.0005678700000000, -0.0023829600000000 ] - [ -0.0003609100000000, -0.0001670500000000, -0.0027061000000000 ] - [ 0.0003609100000000, -0.0001670500000000, -0.0027061000000000 ] - [ 0.0000007300000000, 0.0004923100000000, -0.0022822000000000 ] - [ -0.0000007300000000, 0.0004923100000000, -0.0022822000000000 ] - [ 0.0000000000000000, 0.0003026900000000, 0.0026257700000000 ] - [ 0.0000000000000000, 0.0005171600000000, 0.0023286300000000 ] - [ 0.0000000000000000, 0.0003542300000000, 0.0024114600000000 ] - [ 0.0000000000000000, 0.0005045100000000, 0.0022997200000000 ] - [ 0.0000000000000000, -0.0007544900000000, 0.0020403200000000 ] - [ 0.0000000000000000, -0.0005438000000000, 0.0023354000000000 ] - [ 0.0000000000000000, -0.0007070500000000, 0.0022515400000000 ] - [ 0.0000000000000000, -0.0005571900000000, 0.0023647600000000 ] - [ 0.0001195900000000, -0.0003978800000000, -0.0023292400000000 ] - [ -0.0001195900000000, -0.0003978800000000, -0.0023292400000000 ] - [ -0.0000110200000000, -0.0005974000000000, -0.0023357700000000 ] - [ 0.0000110200000000, -0.0005974000000000, -0.0023357700000000 ] - [ -0.0001188600000000, 0.0006635400000000, -0.0023359000000000 ] - [ 0.0001188600000000, 0.0006635400000000, -0.0023359000000000 ] - [ 0.0000108400000000, 0.0004639900000000, -0.0023286900000000 ] - [ -0.0000108400000000, 0.0004639900000000, -0.0023286900000000 ] - [ 0.0000000000000000, 0.0437526800000000, -0.0210266000000000 ] - [ 0.0000000000000000, 0.0007103100000000, 0.0024977500000000 ] - [ 0.0000000000000000, 0.0004481100000000, 0.0023467400000000 ] - [ 0.0000000000000000, 0.0004412400000000, 0.0022771300000000 ] - [ 0.0000000000000000, 0.0446408500000000, 0.0273304000000000 ] - [ 0.0000000000000000, -0.0003506800000000, 0.0021663700000000 ] - [ 0.0000000000000000, -0.0006138400000000, 0.0023170700000000 ] - [ 0.0000000000000000, -0.0006200400000000, 0.0023873900000000 ] - [ -0.0000100100000000, -0.0009489700000000, 0.0014013500000000 ] - [ 0.0000100100000000, -0.0009489700000000, 0.0014013500000000 ] - [ 0.0000001000000000, 0.0001416800000000, 0.0013977000000000 ] - [ -0.0000001000000000, 0.0001416800000000, 0.0013977000000000 ] - [ 0.0000000000000000, -0.0009069700000000, -0.0013952600000000 ] - [ 0.0000000000000000, -0.0001561800000000, -0.0013979200000000 ] - [ 0.0000000000000000, 0.0001389800000000, -0.0013981800000000 ] - [ 0.0000000000000000, 0.0000962700000000, -0.0013980900000000 ] - [ 0.0000673700000000, 0.0000651800000000, 0.0014671500000000 ] - [ -0.0000673700000000, 0.0000651800000000, 0.0014671500000000 ] - [ -0.0000671000000000, 0.0000658100000000, 0.0013294700000000 ] - [ 0.0000671000000000, 0.0000658100000000, 0.0013294700000000 ] - [ 0.0000000000000000, 0.0010371700000000, -0.0013049100000000 ] - [ 0.0000000000000000, 0.0000785200000000, -0.0013750300000000 ] - [ 0.0000000000000000, 0.0010431200000000, -0.0014958800000000 ] - [ 0.0000000000000000, 0.0000793500000000, -0.0014204500000000 ] - [ 0.0000000000000000, -0.0009069700000000, 0.0013952600000000 ] - [ 0.0000000000000000, -0.0001561800000000, 0.0013979200000000 ] - [ 0.0000000000000000, 0.0001389800000000, 0.0013981800000000 ] - [ 0.0000000000000000, 0.0000962700000000, 0.0013980900000000 ] - [ -0.0000100100000000, -0.0009489700000000, -0.0014013500000000 ] - [ 0.0000100100000000, -0.0009489700000000, -0.0014013500000000 ] - [ 0.0000001000000000, 0.0001416800000000, -0.0013977000000000 ] - [ -0.0000001000000000, 0.0001416800000000, -0.0013977000000000 ] - [ 0.0000000000000000, 0.0010371700000000, 0.0013049100000000 ] - [ 0.0000000000000000, 0.0000785200000000, 0.0013750300000000 ] - [ 0.0000000000000000, 0.0010431200000000, 0.0014958800000000 ] - [ 0.0000000000000000, 0.0000793500000000, 0.0014204500000000 ] - [ 0.0000673700000000, 0.0000651800000000, -0.0014671500000000 ] - [ -0.0000673700000000, 0.0000651800000000, -0.0014671500000000 ] - [ -0.0000671000000000, 0.0000658100000000, -0.0013294700000000 ] - [ 0.0000671000000000, 0.0000658100000000, -0.0013294700000000 ] - [ -0.0088085900000000, 0.0163431100000000, 0.0000000000000000 ] - [ 0.0003683400000000, -0.0000658300000000, 0.0000000000000000 ] - [ -0.0001146000000000, -0.0000770000000000, 0.0000000000000000 ] - [ -0.0001162300000000, 0.0000061800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.2348267600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001551700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001050400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000860200000000, 0.0000000000000000 ] - [ 0.0090474400000000, 0.0166375100000000, 0.0000000000000000 ] - [ -0.0003643000000000, -0.0000647100000000, 0.0000000000000000 ] - [ 0.0001145300000000, -0.0000775100000000, 0.0000000000000000 ] - [ 0.0001159800000000, 0.0000059000000000, 0.0000000000000000 ] - [ 0.0002743900000000, -0.0000969200000000, 0.0000000000000000 ] - [ -0.0000171100000000, 0.0000929300000000, 0.0000000000000000 ] - [ -0.0000842200000000, -0.0000105700000000, 0.0000000000000000 ] - [ -0.0000486900000000, -0.0000308500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005390900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000179900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005442500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000184200000000, 0.0000000000000000 ] - [ -0.0002734900000000, -0.0000956200000000, 0.0000000000000000 ] - [ 0.0000159900000000, 0.0000927300000000, 0.0000000000000000 ] - [ 0.0000836500000000, -0.0000110400000000, 0.0000000000000000 ] - [ 0.0000488700000000, -0.0000308800000000, 0.0000000000000000 ] - [ 0.0002734900000000, -0.0000956200000000, 0.0000000000000000 ] - [ -0.0000159900000000, 0.0000927300000000, 0.0000000000000000 ] - [ -0.0000836500000000, -0.0000110400000000, 0.0000000000000000 ] - [ -0.0000488700000000, -0.0000308800000000, 0.0000000000000000 ] - [ -0.0000000900000000, -0.0002482400000000, 0.0000000000000000 ] - [ 0.0000000900000000, -0.0002482400000000, 0.0000000000000000 ] - [ 0.0000000200000000, 0.0000883100000000, 0.0000000000000000 ] - [ -0.0000000200000000, 0.0000883100000000, 0.0000000000000000 ] - [ -0.0002743900000000, -0.0000969200000000, 0.0000000000000000 ] - [ 0.0000171100000000, 0.0000929300000000, 0.0000000000000000 ] - [ 0.0000842200000000, -0.0000105700000000, 0.0000000000000000 ] - [ 0.0000486900000000, -0.0000308500000000, 0.0000000000000000 ] - [ -0.0090474400000000, 0.0166375100000000, 0.0000000000000000 ] - [ 0.0003643000000000, -0.0000647100000000, 0.0000000000000000 ] - [ -0.0001145300000000, -0.0000775100000000, 0.0000000000000000 ] - [ -0.0001159800000000, 0.0000059000000000, 0.0000000000000000 ] - [ -0.0002427500000000, -0.0002665100000000, 0.0000000000000000 ] - [ 0.0002427500000000, -0.0002665100000000, 0.0000000000000000 ] - [ 0.0002437800000000, -0.0002684000000000, 0.0000000000000000 ] - [ -0.0002437800000000, -0.0002684000000000, 0.0000000000000000 ] - [ 0.0088085900000000, 0.0163431100000000, 0.0000000000000000 ] - [ -0.0003683400000000, -0.0000658300000000, 0.0000000000000000 ] - [ 0.0001146000000000, -0.0000770000000000, 0.0000000000000000 ] - [ 0.0001162300000000, 0.0000061800000000, 0.0000000000000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0006089100000000, -0.0023520400000000 ] - [ 0.0000000000000000, -0.0005353500000000, -0.0023407500000000 ] - [ 0.0000000000000000, -0.0005855000000000, -0.0023694600000000 ] - [ 0.0000000000000000, -0.0005326900000000, -0.0023436100000000 ] - [ 0.0000000000000000, 0.0006089100000000, -0.0023520400000000 ] - [ 0.0000000000000000, 0.0005353500000000, -0.0023407500000000 ] - [ 0.0000000000000000, 0.0005855000000000, -0.0023694600000000 ] - [ 0.0000000000000000, 0.0005326900000000, -0.0023436100000000 ] - [ 0.0014726600000000, 0.0005851200000000, 0.0009116700000000 ] - [ -0.0014726600000000, 0.0005851200000000, 0.0009116700000000 ] - [ -0.0000000500000000, 0.0005820400000000, 0.0022838100000000 ] - [ 0.0000000500000000, 0.0005820400000000, 0.0022838100000000 ] - [ 0.0014726600000000, -0.0005851200000000, 0.0009116700000000 ] - [ -0.0014726600000000, -0.0005851200000000, 0.0009116700000000 ] - [ -0.0000000500000000, -0.0005820400000000, 0.0022838100000000 ] - [ 0.0000000500000000, -0.0005820400000000, 0.0022838100000000 ] - [ 0.0000000000000000, -0.0262725900000000, 0.0227975100000000 ] - [ 0.0000000000000000, -0.0004495100000000, -0.0022503200000000 ] - [ 0.0000000000000000, -0.0005514600000000, -0.0022895000000000 ] - [ 0.0000000000000000, -0.0005288200000000, -0.0023177800000000 ] - [ 0.0000000000000000, 0.0262725900000000, 0.0227975100000000 ] - [ 0.0000000000000000, 0.0004495100000000, -0.0022503200000000 ] - [ 0.0000000000000000, 0.0005514600000000, -0.0022895000000000 ] - [ 0.0000000000000000, 0.0005288200000000, -0.0023177800000000 ] - [ -0.0000080600000000, 0.0005640100000000, 0.0023023100000000 ] - [ 0.0000080600000000, 0.0005640100000000, 0.0023023100000000 ] - [ 0.0000068200000000, 0.0005267800000000, 0.0023191400000000 ] - [ -0.0000068200000000, 0.0005267800000000, 0.0023191400000000 ] - [ -0.0000080600000000, -0.0005640100000000, 0.0023023100000000 ] - [ 0.0000080600000000, -0.0005640100000000, 0.0023023100000000 ] - [ 0.0000068200000000, -0.0005267800000000, 0.0023191400000000 ] - [ -0.0000068200000000, -0.0005267800000000, 0.0023191400000000 ] - [ -0.0015198800000000, -0.0005132900000000, -0.0038075400000000 ] - [ 0.0015198800000000, -0.0005132900000000, -0.0038075400000000 ] - [ -0.0000018000000000, -0.0004797500000000, -0.0023791400000000 ] - [ 0.0000018000000000, -0.0004797500000000, -0.0023791400000000 ] - [ -0.0015198800000000, 0.0005132900000000, -0.0038075400000000 ] - [ 0.0015198800000000, 0.0005132900000000, -0.0038075400000000 ] - [ -0.0000018000000000, 0.0004797500000000, -0.0023791400000000 ] - [ 0.0000018000000000, 0.0004797500000000, -0.0023791400000000 ] - [ 0.0000000000000000, 0.0004538300000000, 0.0023137600000000 ] - [ 0.0000000000000000, 0.0005258800000000, 0.0023243300000000 ] - [ 0.0000000000000000, 0.0004729300000000, 0.0022986800000000 ] - [ 0.0000000000000000, 0.0005285900000000, 0.0023214600000000 ] - [ 0.0000000000000000, -0.0004538300000000, 0.0023137600000000 ] - [ 0.0000000000000000, -0.0005258800000000, 0.0023243300000000 ] - [ 0.0000000000000000, -0.0004729300000000, 0.0022986800000000 ] - [ 0.0000000000000000, -0.0005285900000000, 0.0023214600000000 ] - [ 0.0000069400000000, -0.0004990400000000, -0.0023657800000000 ] - [ -0.0000069400000000, -0.0004990400000000, -0.0023657800000000 ] - [ -0.0000068100000000, -0.0005346100000000, -0.0023462500000000 ] - [ 0.0000068100000000, -0.0005346100000000, -0.0023462500000000 ] - [ 0.0000069400000000, 0.0004990400000000, -0.0023657800000000 ] - [ -0.0000069400000000, 0.0004990400000000, -0.0023657800000000 ] - [ -0.0000068100000000, 0.0005346100000000, -0.0023462500000000 ] - [ 0.0000068100000000, 0.0005346100000000, -0.0023462500000000 ] - [ 0.0000000000000000, -0.0265420600000000, 0.0284680700000000 ] - [ 0.0000000000000000, 0.0006114200000000, 0.0024151200000000 ] - [ 0.0000000000000000, 0.0005098200000000, 0.0023752400000000 ] - [ 0.0000000000000000, 0.0005326200000000, 0.0023480700000000 ] - [ 0.0000000000000000, 0.0265420600000000, 0.0284680700000000 ] - [ 0.0000000000000000, -0.0006114200000000, 0.0024151200000000 ] - [ 0.0000000000000000, -0.0005098200000000, 0.0023752400000000 ] - [ 0.0000000000000000, -0.0005326200000000, 0.0023480700000000 ] - [ -0.0018387200000000, 0.0000000000000000, 0.0023031200000000 ] - [ 0.0018387200000000, 0.0000000000000000, 0.0023031200000000 ] - [ -0.0000030200000000, 0.0000000000000000, 0.0013998400000000 ] - [ 0.0000030200000000, 0.0000000000000000, 0.0013998400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016404300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014856900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013953800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013979000000000 ] - [ 0.0000122500000000, 0.0000186600000000, 0.0014553400000000 ] - [ -0.0000122500000000, 0.0000186600000000, 0.0014553400000000 ] - [ 0.0000122500000000, -0.0000186600000000, 0.0014553400000000 ] - [ -0.0000122500000000, -0.0000186600000000, 0.0014553400000000 ] - [ 0.0000000000000000, 0.0001975300000000, -0.0015371300000000 ] - [ 0.0000000000000000, 0.0000422200000000, -0.0014187400000000 ] - [ 0.0000000000000000, -0.0001975300000000, -0.0015371300000000 ] - [ 0.0000000000000000, -0.0000422200000000, -0.0014187400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011897500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013094900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013998200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013974300000000 ] - [ 0.0017934700000000, 0.0000000000000000, -0.0005231200000000 ] - [ -0.0017934700000000, 0.0000000000000000, -0.0005231200000000 ] - [ 0.0000029700000000, 0.0000000000000000, -0.0013967300000000 ] - [ -0.0000029700000000, 0.0000000000000000, -0.0013967300000000 ] - [ 0.0000000000000000, -0.0001919400000000, 0.0012664200000000 ] - [ 0.0000000000000000, -0.0000406000000000, 0.0013792000000000 ] - [ 0.0000000000000000, 0.0001919400000000, 0.0012664200000000 ] - [ 0.0000000000000000, 0.0000406000000000, 0.0013792000000000 ] - [ -0.0000119100000000, -0.0000182500000000, -0.0013408900000000 ] - [ 0.0000119100000000, -0.0000182500000000, -0.0013408900000000 ] - [ -0.0000119100000000, 0.0000182500000000, -0.0013408900000000 ] - [ 0.0000119100000000, 0.0000182500000000, -0.0013408900000000 ] - [ -0.0000969000000000, 0.0001564300000000, 0.0078332100000000 ] - [ 0.0000076000000000, -0.0000007400000000, 0.0000166500000000 ] - [ 0.0000005600000000, -0.0000002700000000, 0.0000165100000000 ] - [ 0.0000001600000000, 0.0000002400000000, -0.0000349100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1254135700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000311900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000561100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000001800000000 ] - [ -0.0000969000000000, -0.0001564300000000, 0.0078332100000000 ] - [ 0.0000076000000000, 0.0000007400000000, 0.0000166500000000 ] - [ 0.0000005600000000, 0.0000002700000000, 0.0000165100000000 ] - [ 0.0000001600000000, -0.0000002400000000, -0.0000349100000000 ] - [ -0.0000017600000000, -0.0000001300000000, 0.0000156700000000 ] - [ -0.0000002800000000, -0.0000001000000000, 0.0000177500000000 ] - [ -0.0000001200000000, -0.0000000200000000, -0.0000053800000000 ] - [ -0.0000000800000000, -0.0000000700000000, 0.0000048100000000 ] - [ 0.0000000000000000, 0.0000032600000000, 0.0000627700000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0000052500000000 ] - [ 0.0000000000000000, -0.0000032600000000, 0.0000627700000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0000052500000000 ] - [ -0.0000017600000000, 0.0000001300000000, 0.0000156700000000 ] - [ -0.0000002800000000, 0.0000001000000000, 0.0000177500000000 ] - [ -0.0000001200000000, 0.0000000200000000, -0.0000053800000000 ] - [ -0.0000000800000000, 0.0000000700000000, 0.0000048100000000 ] - [ 0.0000017600000000, 0.0000001300000000, 0.0000156700000000 ] - [ 0.0000002800000000, 0.0000001000000000, 0.0000177500000000 ] - [ 0.0000001200000000, 0.0000000200000000, -0.0000053800000000 ] - [ 0.0000000800000000, 0.0000000700000000, 0.0000048100000000 ] - [ 0.0000011500000000, 0.0000000000000000, -0.0000143900000000 ] - [ -0.0000011500000000, 0.0000000000000000, -0.0000143900000000 ] - [ -0.0000000800000000, 0.0000000000000000, 0.0000088300000000 ] - [ 0.0000000800000000, 0.0000000000000000, 0.0000088300000000 ] - [ 0.0000017600000000, -0.0000001300000000, 0.0000156700000000 ] - [ 0.0000002800000000, -0.0000001000000000, 0.0000177500000000 ] - [ 0.0000001200000000, -0.0000000200000000, -0.0000053800000000 ] - [ 0.0000000800000000, -0.0000000700000000, 0.0000048100000000 ] - [ 0.0000969000000000, -0.0001564300000000, 0.0078332100000000 ] - [ -0.0000076000000000, 0.0000007400000000, 0.0000166500000000 ] - [ -0.0000005600000000, 0.0000002700000000, 0.0000165100000000 ] - [ -0.0000001600000000, -0.0000002400000000, -0.0000349100000000 ] - [ 0.0000080600000000, 0.0000009300000000, 0.0001722100000000 ] - [ -0.0000080600000000, 0.0000009300000000, 0.0001722100000000 ] - [ 0.0000080600000000, -0.0000009300000000, 0.0001722100000000 ] - [ -0.0000080600000000, -0.0000009300000000, 0.0001722100000000 ] - [ 0.0000969000000000, 0.0001564300000000, 0.0078332100000000 ] - [ -0.0000076000000000, -0.0000007400000000, 0.0000166500000000 ] - [ -0.0000005600000000, -0.0000002700000000, 0.0000165100000000 ] - [ -0.0000001600000000, 0.0000002400000000, -0.0000349100000000 ]