# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad6e33ad-dc7b-4b2c-847b-8c2b91faef8f/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 NaH2N / Fddd (70) / materials id 23850](https://mdr.nims.go.jp/datasets/c8841c45-79ed-4d86-a24e-d69bb5ff477a) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.511623160000000, 5.067417330000000 ] # a - [ 3.880975855000000, 0.000000000000000, 5.067417330000000 ] # b - [ 3.880975855000000, 4.511623160000000, 0.000000000000000 ] # c points: - symbol: H # 1 coordinates: [ 0.543242720000000, 0.812200520000000, 0.027796220000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.616760540000000, 0.027796220000000, 0.812200520000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.027796220000000, 0.616760540000000, 0.543242720000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.812200520000000, 0.543242720000000, 0.616760540000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.706757280000000, 0.437799480000000, 0.222203780000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.437799480000000, 0.706757280000000, 0.633239460000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.222203780000000, 0.633239460000000, 0.706757280000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.633239460000000, 0.222203780000000, 0.437799480000000 ] mass: 1.007940 - symbol: N # 9 coordinates: [ 0.245428120000000, 0.754571880000000, 0.754571880000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.004571880000000, 0.495428120000000, 0.495428120000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.754571880000000, 0.245428120000000, 0.245428120000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.495428120000000, 0.004571880000000, 0.004571880000000 ] mass: 14.006700 - symbol: Na # 13 coordinates: [ 0.102652780000000, 0.102652780000000, 0.397347220000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.397347220000000, 0.397347220000000, 0.102652780000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.147347220000000, 0.147347220000000, 0.852652780000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.852652780000000, 0.852652780000000, 0.147347220000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ -0.128833576574776, 0.110824858874073, 0.098669591912218 ] # a* - [ 0.128833576574776, -0.110824858874073, 0.098669591912218 ] # b* - [ 0.128833576574776, 0.110824858874073, -0.098669591912218 ] # c*unit_cell: lattice: - [ 7.761951710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.023246320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.134834659999999 ] # c points: - symbol: H # 1 coordinates: [ 0.919998370000000, 0.285519470000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.419998370000000, 0.714480530000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.580001630000000, 0.285519470000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.080001630000000, 0.714480530000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.830001630000000, 0.464480530000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.169998370000000, 0.535519470000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.669998370000000, 0.464480530000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.330001630000000, 0.535519470000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.919998370000000, 0.785519470000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.419998370000000, 0.214480530000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 11 coordinates: [ 0.580001630000000, 0.785519470000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 12 coordinates: [ 0.080001630000000, 0.214480530000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 13 coordinates: [ 0.830001630000000, 0.964480530000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 14 coordinates: [ 0.169998370000000, 0.035519470000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 15 coordinates: [ 0.669998370000000, 0.964480530000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 16 coordinates: [ 0.330001630000000, 0.035519470000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 17 coordinates: [ 0.419998370000000, 0.285519470000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.919998370000000, 0.714480530000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 19 coordinates: [ 0.080001630000000, 0.285519470000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 20 coordinates: [ 0.580001630000000, 0.714480530000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 21 coordinates: [ 0.330001630000000, 0.464480530000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 22 coordinates: [ 0.669998370000000, 0.535519470000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 23 coordinates: [ 0.169998370000000, 0.464480530000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 24 coordinates: [ 0.830001630000000, 0.535519470000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 25 coordinates: [ 0.419998370000000, 0.785519470000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 26 coordinates: [ 0.919998370000000, 0.214480530000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 27 coordinates: [ 0.080001630000000, 0.785519470000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 28 coordinates: [ 0.580001630000000, 0.214480530000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 29 coordinates: [ 0.330001630000000, 0.964480530000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 30 coordinates: [ 0.669998370000000, 0.035519470000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 31 coordinates: [ 0.169998370000000, 0.964480530000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 32 coordinates: [ 0.830001630000000, 0.035519470000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 8 - symbol: N # 33 coordinates: [ 0.254571880000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.995428120000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.745428120000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.504571880000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.254571880000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.995428120000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 39 coordinates: [ 0.745428120000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 40 coordinates: [ 0.504571880000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 41 coordinates: [ 0.754571880000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 42 coordinates: [ 0.495428120000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 43 coordinates: [ 0.245428120000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 44 coordinates: [ 0.004571880000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 45 coordinates: [ 0.754571880000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 46 coordinates: [ 0.495428120000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 47 coordinates: [ 0.245428120000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 48 coordinates: [ 0.004571880000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 36 - symbol: Na # 49 coordinates: [ 0.750000000000000, 0.750000000000000, 0.102652780000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.750000000000000, 0.750000000000000, 0.397347220000000 ] mass: 22.989769 reduced_to: 50 - symbol: Na # 51 coordinates: [ 0.500000000000000, 0.500000000000000, 0.147347220000000 ] mass: 22.989769 reduced_to: 51 - symbol: Na # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.352652780000000 ] mass: 22.989769 reduced_to: 52 - symbol: Na # 53 coordinates: [ 0.750000000000000, 0.250000000000000, 0.602652780000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.897347220000000 ] mass: 22.989769 reduced_to: 50 - symbol: Na # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.647347220000000 ] mass: 22.989769 reduced_to: 51 - symbol: Na # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852652780000000 ] mass: 22.989769 reduced_to: 52 - symbol: Na # 57 coordinates: [ 0.250000000000000, 0.750000000000000, 0.602652780000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 58 coordinates: [ 0.250000000000000, 0.750000000000000, 0.897347220000000 ] mass: 22.989769 reduced_to: 50 - symbol: Na # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.647347220000000 ] mass: 22.989769 reduced_to: 51 - symbol: Na # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.852652780000000 ] mass: 22.989769 reduced_to: 52 - symbol: Na # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.102652780000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 62 coordinates: [ 0.250000000000000, 0.250000000000000, 0.397347220000000 ] mass: 22.989769 reduced_to: 50 - symbol: Na # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147347220000000 ] mass: 22.989769 reduced_to: 51 - symbol: Na # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.352652780000000 ] mass: 22.989769 reduced_to: 52supercell: lattice: - [ 15.523903420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.023246320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.134834659999999 ] # c points: - symbol: H # 1 coordinates: [ 0.459999185000000, 0.285519470000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.959999185000000, 0.285519470000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.209999185000000, 0.714480530000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.709999185000000, 0.714480530000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 5 coordinates: [ 0.290000815000000, 0.285519470000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.790000815000000, 0.285519470000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.040000815000000, 0.714480530000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.540000815000000, 0.714480530000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.415000815000000, 0.464480530000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.915000815000000, 0.464480530000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.084999185000000, 0.535519470000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.584999185000000, 0.535519470000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 13 coordinates: [ 0.334999185000000, 0.464480530000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.834999185000000, 0.464480530000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.165000815000000, 0.535519470000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.665000815000000, 0.535519470000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 17 coordinates: [ 0.459999185000000, 0.785519470000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.959999185000000, 0.785519470000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 19 coordinates: [ 0.209999185000000, 0.214480530000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 20 coordinates: [ 0.709999185000000, 0.214480530000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 21 coordinates: [ 0.290000815000000, 0.785519470000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 22 coordinates: [ 0.790000815000000, 0.785519470000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 23 coordinates: [ 0.040000815000000, 0.214480530000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 24 coordinates: [ 0.540000815000000, 0.214480530000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 25 coordinates: [ 0.415000815000000, 0.964480530000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 26 coordinates: [ 0.915000815000000, 0.964480530000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 27 coordinates: [ 0.084999185000000, 0.035519470000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 28 coordinates: [ 0.584999185000000, 0.035519470000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 29 coordinates: [ 0.334999185000000, 0.964480530000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 30 coordinates: [ 0.834999185000000, 0.964480530000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 31 coordinates: [ 0.165000815000000, 0.035519470000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 32 coordinates: [ 0.665000815000000, 0.035519470000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 33 coordinates: [ 0.209999185000000, 0.285519470000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 34 coordinates: [ 0.709999185000000, 0.285519470000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 35 coordinates: [ 0.459999185000000, 0.714480530000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 36 coordinates: [ 0.959999185000000, 0.714480530000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 37 coordinates: [ 0.040000815000000, 0.285519470000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 38 coordinates: [ 0.540000815000000, 0.285519470000000, 0.822278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 39 coordinates: [ 0.290000815000000, 0.714480530000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 40 coordinates: [ 0.790000815000000, 0.714480530000000, 0.677721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 41 coordinates: [ 0.165000815000000, 0.464480530000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 42 coordinates: [ 0.665000815000000, 0.464480530000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 43 coordinates: [ 0.334999185000000, 0.535519470000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 44 coordinates: [ 0.834999185000000, 0.535519470000000, 0.572278380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 45 coordinates: [ 0.084999185000000, 0.464480530000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 46 coordinates: [ 0.584999185000000, 0.464480530000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 47 coordinates: [ 0.415000815000000, 0.535519470000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 48 coordinates: [ 0.915000815000000, 0.535519470000000, 0.927721620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 49 coordinates: [ 0.209999185000000, 0.785519470000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 50 coordinates: [ 0.709999185000000, 0.785519470000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 51 coordinates: [ 0.459999185000000, 0.214480530000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 52 coordinates: [ 0.959999185000000, 0.214480530000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 53 coordinates: [ 0.040000815000000, 0.785519470000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 54 coordinates: [ 0.540000815000000, 0.785519470000000, 0.322278380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 55 coordinates: [ 0.290000815000000, 0.214480530000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 56 coordinates: [ 0.790000815000000, 0.214480530000000, 0.177721620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 57 coordinates: [ 0.165000815000000, 0.964480530000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 58 coordinates: [ 0.665000815000000, 0.964480530000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 59 coordinates: [ 0.334999185000000, 0.035519470000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 60 coordinates: [ 0.834999185000000, 0.035519470000000, 0.072278380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 61 coordinates: [ 0.084999185000000, 0.964480530000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 62 coordinates: [ 0.584999185000000, 0.964480530000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 63 coordinates: [ 0.415000815000000, 0.035519470000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 64 coordinates: [ 0.915000815000000, 0.035519470000000, 0.427721620000000 ] mass: 1.007940 reduced_to: 15 - symbol: N # 65 coordinates: [ 0.127285940000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.627285940000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.497714060000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.997714060000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 69 coordinates: [ 0.372714060000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.872714060000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.252285940000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 71 - symbol: N # 72 coordinates: [ 0.752285940000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 71 - symbol: N # 73 coordinates: [ 0.127285940000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 74 coordinates: [ 0.627285940000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 75 coordinates: [ 0.497714060000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 76 coordinates: [ 0.997714060000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 77 coordinates: [ 0.372714060000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 78 coordinates: [ 0.872714060000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 79 coordinates: [ 0.252285940000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 71 - symbol: N # 80 coordinates: [ 0.752285940000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 71 - symbol: N # 81 coordinates: [ 0.377285940000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 82 coordinates: [ 0.877285940000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 83 coordinates: [ 0.247714060000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 84 coordinates: [ 0.747714060000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 85 coordinates: [ 0.122714060000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 86 coordinates: [ 0.622714060000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 87 coordinates: [ 0.002285940000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 71 - symbol: N # 88 coordinates: [ 0.502285940000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 71 - symbol: N # 89 coordinates: [ 0.377285940000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 90 coordinates: [ 0.877285940000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 91 coordinates: [ 0.247714060000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 92 coordinates: [ 0.747714060000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 93 coordinates: [ 0.122714060000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 94 coordinates: [ 0.622714060000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 95 coordinates: [ 0.002285940000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 71 - symbol: N # 96 coordinates: [ 0.502285940000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 71 - symbol: Na # 97 coordinates: [ 0.375000000000000, 0.750000000000000, 0.102652780000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 98 coordinates: [ 0.875000000000000, 0.750000000000000, 0.102652780000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 99 coordinates: [ 0.375000000000000, 0.750000000000000, 0.397347220000000 ] mass: 22.989769 reduced_to: 99 - symbol: Na # 100 coordinates: [ 0.875000000000000, 0.750000000000000, 0.397347220000000 ] mass: 22.989769 reduced_to: 99 - symbol: Na # 101 coordinates: [ 0.250000000000000, 0.500000000000000, 0.147347220000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 102 coordinates: [ 0.750000000000000, 0.500000000000000, 0.147347220000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.352652780000000 ] mass: 22.989769 reduced_to: 103 - symbol: Na # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.352652780000000 ] mass: 22.989769 reduced_to: 103 - symbol: Na # 105 coordinates: [ 0.375000000000000, 0.250000000000000, 0.602652780000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 106 coordinates: [ 0.875000000000000, 0.250000000000000, 0.602652780000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 107 coordinates: [ 0.375000000000000, 0.250000000000000, 0.897347220000000 ] mass: 22.989769 reduced_to: 99 - symbol: Na # 108 coordinates: [ 0.875000000000000, 0.250000000000000, 0.897347220000000 ] mass: 22.989769 reduced_to: 99 - symbol: Na # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.647347220000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.647347220000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852652780000000 ] mass: 22.989769 reduced_to: 103 - symbol: Na # 112 coordinates: [ 0.500000000000000, 0.000000000000000, 0.852652780000000 ] mass: 22.989769 reduced_to: 103 - symbol: Na # 113 coordinates: [ 0.125000000000000, 0.750000000000000, 0.602652780000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 114 coordinates: [ 0.625000000000000, 0.750000000000000, 0.602652780000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 115 coordinates: [ 0.125000000000000, 0.750000000000000, 0.897347220000000 ] mass: 22.989769 reduced_to: 99 - symbol: Na # 116 coordinates: [ 0.625000000000000, 0.750000000000000, 0.897347220000000 ] mass: 22.989769 reduced_to: 99 - symbol: Na # 117 coordinates: [ 0.000000000000000, 0.500000000000000, 0.647347220000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 118 coordinates: [ 0.500000000000000, 0.500000000000000, 0.647347220000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.852652780000000 ] mass: 22.989769 reduced_to: 103 - symbol: Na # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.852652780000000 ] mass: 22.989769 reduced_to: 103 - symbol: Na # 121 coordinates: [ 0.125000000000000, 0.250000000000000, 0.102652780000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 122 coordinates: [ 0.625000000000000, 0.250000000000000, 0.102652780000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 123 coordinates: [ 0.125000000000000, 0.250000000000000, 0.397347220000000 ] mass: 22.989769 reduced_to: 99 - symbol: Na # 124 coordinates: [ 0.625000000000000, 0.250000000000000, 0.397347220000000 ] mass: 22.989769 reduced_to: 99 - symbol: Na # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147347220000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.147347220000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 127 coordinates: [ 0.250000000000000, 0.000000000000000, 0.352652780000000 ] mass: 22.989769 reduced_to: 103 - symbol: Na # 128 coordinates: [ 0.750000000000000, 0.000000000000000, 0.352652780000000 ] mass: 22.989769 reduced_to: 103displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1661577900000000, 0.0686152000000000, -0.1544629400000000 ] - [ 0.0000084600000000, -0.0001181100000000, 0.0005732800000000 ] - [ 0.0000631000000000, 0.0000938500000000, -0.0005711400000000 ] - [ 0.0000569900000000, 0.0001090500000000, -0.0005198900000000 ] - [ 0.0000456800000000, -0.0001254400000000, -0.0008581100000000 ] - [ 0.0001219000000000, -0.0000586300000000, -0.0005695200000000 ] - [ -0.0000474100000000, 0.0001025800000000, 0.0005439800000000 ] - [ 0.0000101400000000, 0.0002227600000000, 0.0005284300000000 ] - [ -0.0008965900000000, -0.0000748500000000, -0.0004090800000000 ] - [ -0.0001066200000000, 0.0000980200000000, -0.0005430400000000 ] - [ 0.0000659900000000, -0.0001196200000000, -0.0005362400000000 ] - [ 0.0000796100000000, 0.0005672300000000, -0.0004160800000000 ] - [ 0.0000196100000000, 0.0000594100000000, 0.0005530200000000 ] - [ 0.0000559200000000, 0.0000848800000000, 0.0005630100000000 ] - [ -0.0000573600000000, -0.0001453700000000, 0.0005347500000000 ] - [ -0.0001026800000000, -0.0002427300000000, 0.0005475300000000 ] - [ 0.0000949700000000, -0.0001334800000000, 0.0005481700000000 ] - [ 0.0000596100000000, -0.0001082300000000, 0.0005403000000000 ] - [ 0.0000619000000000, 0.0001135900000000, -0.0005541600000000 ] - [ 0.0000569200000000, 0.0000572100000000, -0.0005377600000000 ] - [ -0.0000400600000000, -0.0000996400000000, -0.0005444000000000 ] - [ -0.0000045300000000, -0.0000928600000000, -0.0005404600000000 ] - [ -0.0000605900000000, 0.0001060200000000, 0.0005357300000000 ] - [ 0.0000035200000000, 0.0000825300000000, 0.0006086400000000 ] - [ -0.0000054300000000, 0.0000752600000000, -0.0005910100000000 ] - [ -0.0000250700000000, 0.0000924500000000, -0.0005455500000000 ] - [ 0.0000351700000000, -0.0001208000000000, -0.0005404000000000 ] - [ 0.0000817200000000, -0.0001311100000000, -0.0005160900000000 ] - [ 0.0002002900000000, 0.0001557400000000, 0.0005537500000000 ] - [ 0.0000686400000000, 0.0000958200000000, 0.0005228700000000 ] - [ -0.0000531800000000, -0.0000962200000000, 0.0005357300000000 ] - [ -0.0000953900000000, -0.0001415600000000, 0.0005023400000000 ] - [ 0.0000707200000000, -0.0001134800000000, 0.0005534000000000 ] - [ 0.0000665900000000, -0.0001295300000000, 0.0005003300000000 ] - [ -0.0000174400000000, 0.0001199800000000, -0.0005413200000000 ] - [ 0.0000550100000000, 0.0001068900000000, -0.0005427900000000 ] - [ -0.0000514000000000, -0.0001053700000000, -0.0005355100000000 ] - [ 0.0000874000000000, -0.0000408100000000, -0.0006557000000000 ] - [ -0.0000459800000000, 0.0000962000000000, 0.0005424400000000 ] - [ -0.0001022200000000, 0.0000936200000000, 0.0005510300000000 ] - [ -0.0000507400000000, 0.0001003300000000, -0.0005506500000000 ] - [ -0.0000371900000000, 0.0001660800000000, -0.0005593700000000 ] - [ 0.0000715800000000, -0.0001004900000000, -0.0005656300000000 ] - [ 0.0000440600000000, -0.0001060000000000, -0.0005662700000000 ] - [ 0.0000456600000000, 0.0001141000000000, 0.0005351300000000 ] - [ 0.0000299700000000, 0.0003326100000000, 0.0001635900000000 ] - [ -0.0001866700000000, 0.0002816400000000, 0.0005505700000000 ] - [ -0.0000665900000000, -0.0000975000000000, 0.0005435300000000 ] - [ 0.0000539500000000, -0.0000909500000000, 0.0005713200000000 ] - [ 0.0000467900000000, -0.0000268400000000, 0.0005699300000000 ] - [ -0.0062162400000000, 0.0090851000000000, -0.0214473200000000 ] - [ 0.0000150200000000, 0.0001198000000000, -0.0005693600000000 ] - [ -0.0000566100000000, -0.0001027000000000, -0.0005442200000000 ] - [ -0.0000310700000000, -0.0001658900000000, -0.0005495400000000 ] - [ 0.0001458800000000, 0.0004920200000000, 0.0008936000000000 ] - [ 0.0002881100000000, 0.0001310400000000, 0.0005400000000000 ] - [ -0.0000603200000000, 0.0001429500000000, -0.0005189500000000 ] - [ -0.0001675700000000, 0.0003331500000000, -0.0004371700000000 ] - [ 0.0000788500000000, -0.0000164000000000, -0.0005928600000000 ] - [ 0.0000766700000000, -0.0000713900000000, -0.0005208000000000 ] - [ 0.0000593100000000, 0.0001230100000000, 0.0005429100000000 ] - [ 0.0002054600000000, 0.0004492600000000, 0.0004749200000000 ] - [ -0.0001928200000000, -0.0004320000000000, 0.0006362300000000 ] - [ -0.0000614900000000, -0.0000921200000000, 0.0005443900000000 ] - [ 0.0000269900000000, 0.0000411700000000, -0.0000662900000000 ] - [ -0.0009462900000000, -0.0010260200000000, 0.0004017700000000 ] - [ -0.0001073000000000, -0.0002236300000000, -0.0001844600000000 ] - [ 0.0000246300000000, -0.0000014000000000, -0.0000197000000000 ] - [ 0.0011288300000000, -0.0003797000000000, -0.0001793300000000 ] - [ -0.0000171200000000, 0.0000349900000000, -0.0000644000000000 ] - [ 0.0000725600000000, -0.0000052000000000, -0.0000222000000000 ] - [ -0.0000394700000000, -0.0000982200000000, -0.0001473400000000 ] - [ 0.0000334400000000, -0.0000429600000000, 0.0000767300000000 ] - [ 0.0000688800000000, -0.0006303900000000, 0.0005830600000000 ] - [ -0.0001338800000000, 0.0000077400000000, 0.0002192600000000 ] - [ 0.0000319000000000, 0.0000014300000000, 0.0000194200000000 ] - [ 0.0002771100000000, 0.0002918500000000, -0.0000708200000000 ] - [ 0.0000505200000000, -0.0000302200000000, 0.0000593600000000 ] - [ 0.0000565300000000, -0.0000018600000000, 0.0000207600000000 ] - [ -0.0000888700000000, 0.0000843400000000, 0.0001298400000000 ] - [ 0.0000590300000000, -0.0000773100000000, -0.0000386800000000 ] - [ 0.0000118300000000, 0.0000309600000000, 0.0000359200000000 ] - [ 0.0000818000000000, -0.0000001800000000, 0.0000181800000000 ] - [ -0.0000375800000000, -0.0000452700000000, 0.0002259800000000 ] - [ 0.0000461200000000, 0.0000614300000000, 0.0000584600000000 ] - [ -0.0000299000000000, 0.0004571000000000, 0.0004479300000000 ] - [ -0.0000007500000000, 0.0000010500000000, 0.0000154100000000 ] - [ -0.0000398600000000, -0.0000349700000000, 0.0001949300000000 ] - [ 0.0002264500000000, 0.0001375700000000, 0.0001562800000000 ] - [ -0.0000690500000000, -0.0000350700000000, -0.0000356300000000 ] - [ -0.0004958400000000, -0.0002772500000000, 0.0000443900000000 ] - [ 0.0005101200000000, 0.0000088600000000, -0.0003793000000000 ] - [ 0.0000429300000000, -0.0000613200000000, -0.0000596500000000 ] - [ -0.0002368600000000, 0.0001387000000000, -0.0002073200000000 ] - [ 0.0000239200000000, -0.0000001600000000, -0.0000175900000000 ] - [ 0.1689481300000000, -0.0754555700000000, 0.1734917700000000 ] - [ -0.0001024500000000, 0.0000460500000000, 0.0001574800000000 ] - [ 0.0000334700000000, 0.0000120200000000, 0.0001819500000000 ] - [ -0.0000545700000000, -0.0000204200000000, -0.0001311500000000 ] - [ -0.0000138600000000, -0.0000024900000000, -0.0001347500000000 ] - [ 0.0000099100000000, -0.0002378300000000, -0.0000151400000000 ] - [ 0.0001792700000000, -0.0001458600000000, 0.0001410400000000 ] - [ -0.0000255100000000, -0.0000296100000000, 0.0001466700000000 ] - [ 0.0004555000000000, -0.0000017500000000, 0.0013076900000000 ] - [ -0.0002024500000000, 0.0000539400000000, 0.0002610000000000 ] - [ -0.0000202200000000, 0.0000028700000000, 0.0000704000000000 ] - [ -0.0005316400000000, 0.0000037600000000, -0.0001862300000000 ] - [ 0.0000275800000000, -0.0000128900000000, -0.0001130800000000 ] - [ -0.0000998000000000, 0.0000115700000000, -0.0001645500000000 ] - [ -0.0000681000000000, -0.0000037200000000, -0.0002911000000000 ] - [ -0.0000136500000000, -0.0000006000000000, 0.0001491400000000 ] - [ 0.0000197100000000, -0.0001986300000000, -0.0000688700000000 ] - [ -0.0000583400000000, -0.0000030000000000, 0.0001286300000000 ] - [ 0.0000659200000000, 0.0000344800000000, 0.0000205600000000 ] - [ -0.0000573800000000, 0.0000042400000000, -0.0001401700000000 ] - [ 0.0000359500000000, 0.0001314700000000, -0.0003019500000000 ] - [ -0.0000230200000000, 0.0000002600000000, -0.0001788200000000 ] - [ 0.0001182800000000, 0.0000665400000000, -0.0002835200000000 ] - [ -0.0000988100000000, -0.0000154400000000, 0.0001354300000000 ] - [ 0.0002250000000000, -0.0000277200000000, -0.0000127800000000 ] - [ 0.0000692400000000, -0.0000083600000000, 0.0002832500000000 ] - [ 0.0035361200000000, -0.0011050300000000, 0.0012536600000000 ] - [ 0.0000810800000000, -0.0000066500000000, -0.0002727100000000 ] - [ -0.0005985000000000, -0.0003665200000000, -0.0013203600000000 ] - [ -0.0000097500000000, 0.0000299500000000, -0.0001173100000000 ] - [ 0.0003475900000000, -0.0009810500000000, 0.0006415500000000 ] - [ -0.0001044900000000, 0.0001524400000000, 0.0000548200000000 ] - [ -0.0002352600000000, 0.0002282100000000, 0.0001409800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1633154300000000, -0.0655962200000000, 0.1482304300000000 ] - [ 0.0000866300000000, -0.0000941700000000, 0.0005143600000000 ] - [ 0.0000374300000000, 0.0001214100000000, -0.0005228300000000 ] - [ 0.0000298300000000, 0.0000999900000000, -0.0005589100000000 ] - [ -0.0001395000000000, -0.0000874200000000, -0.0002344500000000 ] - [ -0.0002230000000000, -0.0001545500000000, -0.0005220400000000 ] - [ -0.0000524400000000, 0.0001115200000000, 0.0005483700000000 ] - [ -0.0001021300000000, -0.0000118100000000, 0.0005549400000000 ] - [ 0.0008032100000000, 0.0002554400000000, -0.0006660400000000 ] - [ -0.0000000800000000, 0.0001200900000000, -0.0005584500000000 ] - [ 0.0000195000000000, -0.0000880800000000, -0.0005416600000000 ] - [ 0.0000246300000000, -0.0007761000000000, -0.0006870500000000 ] - [ 0.0000661500000000, 0.0001489200000000, 0.0005215300000000 ] - [ 0.0000524000000000, 0.0001343300000000, 0.0005408000000000 ] - [ -0.0000507500000000, -0.0000734900000000, 0.0005686300000000 ] - [ -0.0000081400000000, 0.0000231000000000, 0.0005589300000000 ] - [ 0.0000138300000000, -0.0000856600000000, 0.0005547200000000 ] - [ 0.0000412900000000, -0.0001064800000000, 0.0005535800000000 ] - [ 0.0000442000000000, 0.0001033200000000, -0.0005446100000000 ] - [ 0.0000376300000000, 0.0001543600000000, -0.0005505000000000 ] - [ -0.0000597100000000, -0.0001150100000000, -0.0005470300000000 ] - [ -0.0000835100000000, -0.0001162500000000, -0.0005410500000000 ] - [ -0.0000408800000000, 0.0001088000000000, 0.0005585400000000 ] - [ -0.0000984500000000, 0.0001304900000000, 0.0004805000000000 ] - [ -0.0001029800000000, 0.0001452300000000, -0.0005132400000000 ] - [ -0.0000730000000000, 0.0001214700000000, -0.0005460300000000 ] - [ 0.0000534800000000, -0.0000878400000000, -0.0005398300000000 ] - [ 0.0000223900000000, -0.0000848900000000, -0.0005809100000000 ] - [ -0.0001044000000000, 0.0000521600000000, 0.0005353800000000 ] - [ 0.0000397500000000, 0.0001222900000000, 0.0005783300000000 ] - [ -0.0000433700000000, -0.0001169700000000, 0.0005539900000000 ] - [ 0.0000019600000000, -0.0000689700000000, 0.0005829400000000 ] - [ 0.0000344100000000, -0.0001037600000000, 0.0005456000000000 ] - [ 0.0000285800000000, -0.0000832800000000, 0.0005881600000000 ] - [ 0.0001248500000000, 0.0000977700000000, -0.0005608300000000 ] - [ 0.0000458000000000, 0.0001080600000000, -0.0005511100000000 ] - [ -0.0000495900000000, -0.0001092200000000, -0.0005584600000000 ] - [ -0.0001850500000000, -0.0001717900000000, -0.0004336900000000 ] - [ -0.0000538200000000, 0.0001164100000000, 0.0005497100000000 ] - [ 0.0000133800000000, 0.0001157100000000, 0.0005304500000000 ] - [ -0.0000580400000000, 0.0001187200000000, -0.0005531100000000 ] - [ -0.0000746500000000, 0.0000529300000000, -0.0005475100000000 ] - [ 0.0000134800000000, -0.0001080700000000, -0.0005093300000000 ] - [ 0.0000647300000000, -0.0001129900000000, -0.0005375400000000 ] - [ 0.0000403400000000, 0.0000939100000000, 0.0005430600000000 ] - [ 0.0000760900000000, -0.0001126100000000, 0.0009375300000000 ] - [ 0.0000920000000000, -0.0004946800000000, 0.0005273100000000 ] - [ -0.0000407300000000, -0.0001210900000000, 0.0005581900000000 ] - [ 0.0000479300000000, -0.0001237400000000, 0.0005223900000000 ] - [ 0.0000394500000000, -0.0001807800000000, 0.0005090700000000 ] - [ 0.0062368200000000, -0.0086934500000000, 0.0199428200000000 ] - [ 0.0000801500000000, 0.0000924100000000, -0.0005184100000000 ] - [ -0.0000438000000000, -0.0001113200000000, -0.0005484200000000 ] - [ -0.0000588000000000, -0.0000439200000000, -0.0005348200000000 ] - [ -0.0002362300000000, -0.0002809000000000, 0.0001956900000000 ] - [ -0.0003871300000000, 0.0000829500000000, 0.0005512400000000 ] - [ -0.0000356600000000, 0.0000698600000000, -0.0005705100000000 ] - [ 0.0000744900000000, -0.0001227400000000, -0.0006480100000000 ] - [ 0.0000248300000000, -0.0001914400000000, -0.0004972400000000 ] - [ 0.0000312600000000, -0.0001468500000000, -0.0005803400000000 ] - [ 0.0000288100000000, 0.0000855000000000, 0.0005371900000000 ] - [ -0.0001010800000000, -0.0002328100000000, 0.0006209500000000 ] - [ 0.0000861100000000, 0.0002060000000000, 0.0004640600000000 ] - [ -0.0000359700000000, -0.0001211400000000, 0.0005465700000000 ] - [ -0.0000315600000000, -0.0000415700000000, 0.0000688000000000 ] - [ 0.0008952600000000, 0.0010096300000000, -0.0003887600000000 ] - [ 0.0001176000000000, 0.0002246300000000, 0.0001877000000000 ] - [ -0.0000073000000000, 0.0000008800000000, 0.0000177400000000 ] - [ -0.0011136600000000, 0.0004066500000000, 0.0001726000000000 ] - [ 0.0000630400000000, -0.0000339700000000, 0.0000675200000000 ] - [ -0.0001032300000000, 0.0000069000000000, 0.0000237700000000 ] - [ 0.0000428300000000, 0.0000974800000000, 0.0001453400000000 ] - [ -0.0000323100000000, 0.0000429600000000, -0.0000806500000000 ] - [ -0.0001004700000000, 0.0006286800000000, -0.0005823200000000 ] - [ 0.0001523500000000, -0.0000096100000000, -0.0002220500000000 ] - [ -0.0000089400000000, -0.0000005600000000, -0.0000182800000000 ] - [ -0.0002255100000000, -0.0002843500000000, 0.0000679900000000 ] - [ -0.0000298200000000, 0.0000299300000000, -0.0000617000000000 ] - [ -0.0000940600000000, 0.0000020400000000, -0.0000225900000000 ] - [ 0.0000730800000000, -0.0000840700000000, -0.0001285500000000 ] - [ -0.0000622200000000, 0.0000749400000000, 0.0000363200000000 ] - [ -0.0000705800000000, -0.0000305000000000, -0.0000379900000000 ] - [ -0.0000628400000000, 0.0000017700000000, -0.0000189000000000 ] - [ 0.0000361200000000, 0.0000453300000000, -0.0002239200000000 ] - [ 0.0000088100000000, -0.0000625800000000, -0.0000617200000000 ] - [ 0.0000917600000000, -0.0004537600000000, -0.0004511600000000 ] - [ -0.0000263000000000, -0.0000011900000000, -0.0000132300000000 ] - [ 0.0000021200000000, 0.0000359900000000, -0.0001926600000000 ] - [ -0.0002426100000000, -0.0001481300000000, -0.0001629700000000 ] - [ 0.0000286800000000, 0.0000339100000000, 0.0000395400000000 ] - [ 0.0005020100000000, 0.0002787300000000, -0.0000427900000000 ] - [ -0.0004863000000000, -0.0000077500000000, 0.0003716400000000 ] - [ -0.0000259400000000, 0.0000608100000000, 0.0000624100000000 ] - [ 0.0002459500000000, -0.0001324900000000, 0.0002153200000000 ] - [ -0.0000497600000000, 0.0000002300000000, 0.0000162200000000 ] - [ -0.1660049900000000, 0.0720713300000000, -0.1657611600000000 ] - [ 0.0000958900000000, -0.0000474400000000, 0.0001354200000000 ] - [ -0.0000314800000000, -0.0000112300000000, 0.0001140300000000 ] - [ 0.0000528900000000, 0.0000207100000000, -0.0001682700000000 ] - [ 0.0000204200000000, -0.0000011600000000, -0.0001617100000000 ] - [ 0.0000024900000000, 0.0002366600000000, -0.0002815000000000 ] - [ -0.0001729200000000, 0.0001448200000000, -0.0004435200000000 ] - [ 0.0000245200000000, 0.0000321800000000, 0.0001544500000000 ] - [ -0.0004748900000000, -0.0000001000000000, -0.0010205900000000 ] - [ 0.0001933100000000, -0.0000552400000000, 0.0000449600000000 ] - [ 0.0000207800000000, 0.0000014100000000, 0.0002283500000000 ] - [ 0.0005403900000000, -0.0000021100000000, -0.0000902000000000 ] - [ -0.0000223000000000, 0.0000120100000000, -0.0001827600000000 ] - [ 0.0001050500000000, -0.0000117800000000, -0.0001303900000000 ] - [ 0.0000697800000000, 0.0000041300000000, -0.0000118800000000 ] - [ 0.0000115700000000, 0.0000016200000000, 0.0001504700000000 ] - [ -0.0000278100000000, 0.0001988000000000, 0.0003706800000000 ] - [ 0.0000561500000000, -0.0000001700000000, 0.0001702700000000 ] - [ -0.0000731800000000, -0.0000351700000000, 0.0002767900000000 ] - [ 0.0000608100000000, -0.0000040200000000, -0.0001575800000000 ] - [ -0.0000393900000000, -0.0001355600000000, 0.0000030000000000 ] - [ 0.0000268300000000, -0.0000013500000000, -0.0001236600000000 ] - [ -0.0001134000000000, -0.0000661100000000, -0.0000108500000000 ] - [ 0.0001021300000000, 0.0000160300000000, 0.0001643700000000 ] - [ -0.0002245800000000, 0.0000271300000000, 0.0003163300000000 ] - [ -0.0000704600000000, 0.0000086000000000, 0.0000127500000000 ] - [ -0.0034730000000000, 0.0010921600000000, -0.0009868300000000 ] - [ -0.0000788100000000, 0.0000100100000000, -0.0000245600000000 ] - [ 0.0006278600000000, 0.0003624000000000, 0.0010565000000000 ] - [ 0.0000123800000000, -0.0000326100000000, -0.0001822100000000 ] - [ -0.0003699200000000, 0.0009896600000000, -0.0009420100000000 ] - [ 0.0001061100000000, -0.0001532500000000, 0.0002383200000000 ] - [ 0.0002312600000000, -0.0002260000000000, 0.0001582800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0671494600000000, -0.0504737900000000, 0.0908224500000000 ] - [ 0.0000344500000000, -0.0001134300000000, 0.0005395000000000 ] - [ 0.0000492400000000, 0.0000382200000000, -0.0005654500000000 ] - [ 0.0000542700000000, 0.0000319400000000, -0.0004994500000000 ] - [ -0.0000249200000000, -0.0003937900000000, -0.0006227300000000 ] - [ -0.0000945100000000, -0.0001140600000000, -0.0005132400000000 ] - [ -0.0000507500000000, 0.0001176200000000, 0.0005455200000000 ] - [ 0.0000756700000000, 0.0003753800000000, 0.0004443600000000 ] - [ -0.0002124700000000, 0.0008942100000000, -0.0011511300000000 ] - [ -0.0000677500000000, 0.0001106500000000, -0.0005598700000000 ] - [ 0.0000794000000000, -0.0001067600000000, -0.0005338000000000 ] - [ 0.0001414600000000, 0.0003986100000000, -0.0004876400000000 ] - [ -0.0001817100000000, 0.0000412400000000, 0.0006312200000000 ] - [ 0.0000491400000000, 0.0001180300000000, 0.0005745100000000 ] - [ -0.0000704000000000, -0.0001442000000000, 0.0005457700000000 ] - [ -0.0000266000000000, -0.0001770800000000, 0.0005313000000000 ] - [ 0.0000304200000000, -0.0001285300000000, 0.0005936700000000 ] - [ 0.0000503000000000, -0.0001128900000000, 0.0005453400000000 ] - [ 0.0001059900000000, 0.0000762600000000, -0.0005531200000000 ] - [ 0.0000410700000000, 0.0000712100000000, -0.0005472600000000 ] - [ -0.0000566400000000, 0.0000719300000000, -0.0005218100000000 ] - [ -0.0000528300000000, -0.0000634700000000, -0.0005454500000000 ] - [ -0.0000518300000000, 0.0001133400000000, 0.0005523800000000 ] - [ -0.0000710400000000, 0.0002818200000000, 0.0004624200000000 ] - [ -0.0000919300000000, 0.0001329400000000, -0.0004613200000000 ] - [ -0.0000629000000000, 0.0001086700000000, -0.0005526000000000 ] - [ 0.0000438800000000, -0.0001104500000000, -0.0005294800000000 ] - [ 0.0000567900000000, -0.0000506700000000, -0.0005618600000000 ] - [ -0.0002854600000000, -0.0004879200000000, 0.0005316800000000 ] - [ 0.0000406600000000, 0.0001193200000000, 0.0005736100000000 ] - [ -0.0000140100000000, -0.0001385800000000, 0.0006163300000000 ] - [ 0.0000844900000000, -0.0001683200000000, 0.0005701700000000 ] - [ 0.0000349100000000, -0.0000767100000000, 0.0005553700000000 ] - [ 0.0000419600000000, -0.0000717800000000, 0.0005532400000000 ] - [ 0.0000428900000000, 0.0002776300000000, -0.0005578100000000 ] - [ 0.0000515700000000, 0.0001144800000000, -0.0005456800000000 ] - [ -0.0000517100000000, -0.0001224600000000, -0.0005505100000000 ] - [ -0.0001134200000000, -0.0002986900000000, -0.0004596300000000 ] - [ -0.0000590000000000, 0.0000872500000000, 0.0005114300000000 ] - [ -0.0000519700000000, 0.0000669400000000, 0.0005457000000000 ] - [ -0.0000689200000000, 0.0001066300000000, -0.0005576700000000 ] - [ -0.0000083400000000, 0.0001842200000000, -0.0004923500000000 ] - [ 0.0000180000000000, -0.0000449600000000, -0.0006391300000000 ] - [ 0.0000430900000000, -0.0001189800000000, -0.0005710400000000 ] - [ 0.0000666900000000, 0.0001096500000000, 0.0005299400000000 ] - [ 0.0000999500000000, 0.0000481400000000, 0.0004752100000000 ] - [ 0.0002717700000000, -0.0001356600000000, 0.0006754800000000 ] - [ -0.0000717200000000, -0.0001122200000000, 0.0005614200000000 ] - [ 0.0001302200000000, -0.0000660400000000, 0.0005480100000000 ] - [ 0.0000563600000000, -0.0000601300000000, 0.0004771100000000 ] - [ -0.0088840900000000, 0.0037443200000000, -0.0108475000000000 ] - [ 0.0000330100000000, 0.0001102900000000, -0.0005411300000000 ] - [ -0.0000512300000000, -0.0001093300000000, -0.0005466000000000 ] - [ 0.0000201500000000, -0.0004351700000000, -0.0004060500000000 ] - [ 0.0003430000000000, 0.0000044800000000, 0.0010362500000000 ] - [ -0.0000228300000000, 0.0000608500000000, 0.0005493700000000 ] - [ -0.0000137300000000, 0.0001629300000000, -0.0006109500000000 ] - [ 0.0001811700000000, -0.0000260200000000, -0.0006325100000000 ] - [ 0.0007210800000000, 0.0004032500000000, -0.0005446600000000 ] - [ 0.0000433200000000, -0.0001152100000000, -0.0005719300000000 ] - [ 0.0000534800000000, 0.0001108600000000, 0.0005310300000000 ] - [ 0.0000007600000000, -0.0004866900000000, 0.0006599600000000 ] - [ -0.0004424300000000, -0.0001389100000000, 0.0005048700000000 ] - [ -0.0000596800000000, -0.0001076600000000, 0.0005509800000000 ] - [ 0.0000276700000000, 0.0000289800000000, -0.0000432800000000 ] - [ -0.0004667800000000, -0.0002462900000000, 0.0002636700000000 ] - [ 0.0000237500000000, -0.0005335800000000, -0.0000101400000000 ] - [ -0.0000172400000000, -0.0000112400000000, 0.0000053000000000 ] - [ -0.0004484700000000, 0.0005439100000000, -0.0001898400000000 ] - [ -0.0000019800000000, 0.0000075500000000, 0.0000079300000000 ] - [ 0.0000152800000000, -0.0001811500000000, 0.0000958100000000 ] - [ -0.0001236100000000, 0.0000434000000000, 0.0000171500000000 ] - [ -0.0000212100000000, -0.0000303600000000, 0.0000362200000000 ] - [ -0.0004049100000000, 0.0003266600000000, -0.0005420900000000 ] - [ 0.0000938300000000, 0.0001198900000000, -0.0001727800000000 ] - [ 0.0000093800000000, 0.0000127100000000, -0.0000070400000000 ] - [ 0.0004601600000000, -0.0000833200000000, -0.0000274800000000 ] - [ -0.0000288700000000, -0.0000068700000000, -0.0000068500000000 ] - [ -0.0000686800000000, 0.0001450400000000, -0.0000699600000000 ] - [ -0.0000507600000000, -0.0000019500000000, -0.0000087100000000 ] - [ 0.0000895600000000, 0.0000835100000000, -0.0002560800000000 ] - [ -0.0000557800000000, 0.0000052900000000, -0.0000073800000000 ] - [ 0.0000959000000000, -0.0002047200000000, -0.0000032900000000 ] - [ -0.0000121000000000, 0.0000055600000000, -0.0000067800000000 ] - [ 0.0000501400000000, 0.0000489000000000, 0.0000400500000000 ] - [ 0.0002688400000000, 0.0005786100000000, 0.0003091800000000 ] - [ -0.0000589200000000, -0.0000086800000000, -0.0000068600000000 ] - [ 0.0000411000000000, -0.0001769600000000, -0.0000786800000000 ] - [ -0.0007663500000000, -0.0012178700000000, -0.0014413600000000 ] - [ -0.0000427200000000, -0.0000091200000000, 0.0000018100000000 ] - [ -0.0004156000000000, 0.0005444800000000, -0.0001886600000000 ] - [ -0.0000242500000000, -0.0001313600000000, -0.0001346300000000 ] - [ -0.0001264800000000, -0.0000354300000000, -0.0000239500000000 ] - [ 0.0004009700000000, -0.0003129500000000, 0.0000568800000000 ] - [ -0.0000818600000000, 0.0000083000000000, 0.0000085600000000 ] - [ -0.0569440100000000, 0.0416438100000000, -0.0814762900000000 ] - [ -0.0001817700000000, 0.0007206500000000, 0.0000219100000000 ] - [ 0.0000444100000000, 0.0000281600000000, 0.0001346300000000 ] - [ -0.0001943700000000, 0.0001258900000000, -0.0000975700000000 ] - [ 0.0000485600000000, -0.0000255900000000, -0.0001408200000000 ] - [ -0.0004603600000000, -0.0000792200000000, -0.0000307000000000 ] - [ 0.0000852700000000, -0.0000320500000000, -0.0000771800000000 ] - [ 0.0000368000000000, -0.0000132400000000, 0.0001640900000000 ] - [ 0.0012008400000000, 0.0011213000000000, 0.0030258900000000 ] - [ 0.0000935700000000, 0.0000027500000000, 0.0001344900000000 ] - [ 0.0000279000000000, 0.0000247000000000, 0.0001595700000000 ] - [ 0.0005364000000000, -0.0008174700000000, 0.0009623000000000 ] - [ 0.0000288200000000, -0.0000261700000000, -0.0001525400000000 ] - [ -0.0000000200000000, 0.0000226900000000, -0.0000322300000000 ] - [ 0.0001022700000000, 0.0000230300000000, -0.0000562900000000 ] - [ 0.0000395000000000, 0.0000016900000000, 0.0001896800000000 ] - [ -0.0002897100000000, 0.0003008700000000, 0.0007233500000000 ] - [ -0.0000066000000000, -0.0000155400000000, 0.0001564800000000 ] - [ 0.0000194900000000, -0.0001523200000000, 0.0002030300000000 ] - [ 0.0000140700000000, 0.0000691000000000, -0.0001373000000000 ] - [ 0.0000056700000000, 0.0001748300000000, -0.0001761500000000 ] - [ 0.0000237800000000, -0.0000014600000000, -0.0001716200000000 ] - [ 0.0001081700000000, -0.0001527200000000, -0.0003144600000000 ] - [ -0.0002570900000000, -0.0000545700000000, -0.0000048800000000 ] - [ 0.0000863100000000, -0.0000179100000000, 0.0000699200000000 ] - [ 0.0001088100000000, -0.0000522700000000, 0.0002230600000000 ] - [ -0.0009521100000000, -0.0008136200000000, -0.0002221700000000 ] - [ 0.0000980400000000, 0.0000277900000000, -0.0002439500000000 ] - [ 0.0008180400000000, 0.0010789800000000, 0.0008894600000000 ] - [ 0.0000518700000000, 0.0000126000000000, -0.0001833800000000 ] - [ -0.0020620500000000, 0.0040224600000000, -0.0012536700000000 ] - [ 0.0001414300000000, 0.0001720500000000, -0.0001075300000000 ] - [ 0.0002427700000000, -0.0000128600000000, 0.0001399400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0669788700000000, 0.0480850700000000, -0.0897975000000000 ] - [ 0.0000583500000000, -0.0000991400000000, 0.0005492600000000 ] - [ 0.0000556500000000, 0.0001814400000000, -0.0005357700000000 ] - [ 0.0000303300000000, 0.0001780600000000, -0.0005786700000000 ] - [ -0.0000636100000000, 0.0001840600000000, -0.0004763700000000 ] - [ 0.0000002200000000, -0.0001001100000000, -0.0005763800000000 ] - [ -0.0000451300000000, 0.0000954300000000, 0.0005447600000000 ] - [ -0.0001629200000000, -0.0001657000000000, 0.0006352700000000 ] - [ 0.0001206500000000, -0.0007210800000000, 0.0000740200000000 ] - [ -0.0000423700000000, 0.0001107300000000, -0.0005493200000000 ] - [ 0.0000052400000000, -0.0001018900000000, -0.0005446700000000 ] - [ -0.0000340900000000, -0.0006237200000000, -0.0006234100000000 ] - [ 0.0002656300000000, 0.0001653000000000, 0.0004424400000000 ] - [ 0.0000655600000000, 0.0001053000000000, 0.0005389700000000 ] - [ -0.0000435300000000, -0.0000798800000000, 0.0005683400000000 ] - [ -0.0000904800000000, -0.0000458100000000, 0.0005890200000000 ] - [ 0.0000778600000000, -0.0000913400000000, 0.0005119700000000 ] - [ 0.0000511700000000, -0.0001031000000000, 0.0005525700000000 ] - [ 0.0000043700000000, 0.0001453000000000, -0.0005552100000000 ] - [ 0.0000527700000000, 0.0001429300000000, -0.0005438000000000 ] - [ -0.0000415600000000, -0.0002888100000000, -0.0005714500000000 ] - [ -0.0000324500000000, -0.0001464900000000, -0.0005355800000000 ] - [ -0.0000491900000000, 0.0001020100000000, 0.0005439500000000 ] - [ -0.0000251900000000, -0.0000684800000000, 0.0006290200000000 ] - [ -0.0000173300000000, 0.0000893000000000, -0.0006493100000000 ] - [ -0.0000353800000000, 0.0001070200000000, -0.0005424900000000 ] - [ 0.0000395700000000, -0.0000977800000000, -0.0005476700000000 ] - [ 0.0000480900000000, -0.0001668000000000, -0.0005419600000000 ] - [ 0.0003901200000000, 0.0007041300000000, 0.0005646700000000 ] - [ 0.0000729500000000, 0.0001025300000000, 0.0005364400000000 ] - [ -0.0000848200000000, -0.0000764400000000, 0.0004775000000000 ] - [ -0.0001811900000000, -0.0000406400000000, 0.0005190200000000 ] - [ 0.0000760900000000, -0.0001456400000000, 0.0005532500000000 ] - [ 0.0000527300000000, -0.0001432300000000, 0.0005385900000000 ] - [ 0.0000649000000000, -0.0000603700000000, -0.0005476200000000 ] - [ 0.0000495700000000, 0.0001020600000000, -0.0005524400000000 ] - [ -0.0000485400000000, -0.0000927800000000, -0.0005456000000000 ] - [ 0.0000150100000000, 0.0000851900000000, -0.0006314100000000 ] - [ -0.0000392600000000, 0.0001265900000000, 0.0005820900000000 ] - [ -0.0000331100000000, 0.0001434700000000, 0.0005350200000000 ] - [ -0.0000457400000000, 0.0001169100000000, -0.0005570300000000 ] - [ -0.0001140800000000, 0.0000383500000000, -0.0006289000000000 ] - [ 0.0000663800000000, -0.0001625200000000, -0.0004354700000000 ] - [ 0.0000721900000000, -0.0001038900000000, -0.0005422400000000 ] - [ 0.0000183900000000, 0.0000994100000000, 0.0005488600000000 ] - [ 0.0000091900000000, 0.0001708700000000, 0.0006384900000000 ] - [ -0.0003625100000000, -0.0000738300000000, 0.0004098400000000 ] - [ -0.0000393300000000, -0.0001096400000000, 0.0005479800000000 ] - [ -0.0000256500000000, -0.0001519500000000, 0.0005530400000000 ] - [ 0.0000274300000000, -0.0001487100000000, 0.0006007000000000 ] - [ 0.0089062600000000, -0.0033415000000000, 0.0099559800000000 ] - [ 0.0000602100000000, 0.0001022200000000, -0.0005474800000000 ] - [ -0.0000454900000000, -0.0001034000000000, -0.0005438700000000 ] - [ -0.0001055200000000, 0.0002259400000000, -0.0006744000000000 ] - [ -0.0004301700000000, 0.0002254900000000, 0.0000557700000000 ] - [ -0.0000718900000000, 0.0001538900000000, 0.0005401000000000 ] - [ -0.0000844500000000, 0.0000527700000000, -0.0004822700000000 ] - [ -0.0002732300000000, 0.0002361400000000, -0.0004557300000000 ] - [ -0.0006286100000000, -0.0006168400000000, -0.0005527500000000 ] - [ 0.0000697800000000, -0.0001069600000000, -0.0005383500000000 ] - [ 0.0000297600000000, 0.0000972500000000, 0.0005459400000000 ] - [ 0.0001040300000000, 0.0007077700000000, 0.0004414900000000 ] - [ 0.0003379000000000, -0.0000771300000000, 0.0006061300000000 ] - [ -0.0000377300000000, -0.0001071700000000, 0.0005435500000000 ] - [ -0.0000539000000000, -0.0000289400000000, 0.0000438600000000 ] - [ 0.0004057000000000, 0.0002553700000000, -0.0002625600000000 ] - [ -0.0000022400000000, 0.0005431600000000, 0.0000126600000000 ] - [ 0.0000428700000000, 0.0000108600000000, -0.0000073100000000 ] - [ 0.0004621900000000, -0.0004976200000000, 0.0001518300000000 ] - [ 0.0000789200000000, -0.0000059300000000, -0.0000051900000000 ] - [ -0.0000681700000000, 0.0001847600000000, -0.0000958500000000 ] - [ 0.0001113800000000, -0.0000432200000000, -0.0000179900000000 ] - [ 0.0000068600000000, 0.0000293200000000, -0.0000385500000000 ] - [ 0.0003555500000000, -0.0003331500000000, 0.0005454600000000 ] - [ -0.0000539800000000, -0.0001227300000000, 0.0001707800000000 ] - [ 0.0000373700000000, -0.0000117600000000, 0.0000077400000000 ] - [ -0.0003908400000000, 0.0000809500000000, 0.0000264100000000 ] - [ 0.0000727200000000, 0.0000061000000000, 0.0000056300000000 ] - [ -0.0000005400000000, -0.0001457500000000, 0.0000700000000000 ] - [ 0.0000105800000000, 0.0000009300000000, 0.0000084400000000 ] - [ -0.0001163000000000, -0.0000837000000000, 0.0002520900000000 ] - [ -0.0000418700000000, -0.0000039800000000, 0.0000064100000000 ] - [ -0.0000602900000000, 0.0002070800000000, 0.0000041500000000 ] - [ 0.0000292600000000, -0.0000043200000000, 0.0000076500000000 ] - [ 0.0000410100000000, -0.0000498500000000, -0.0000418900000000 ] - [ -0.0001748300000000, -0.0005787000000000, -0.0003252000000000 ] - [ 0.0000096400000000, 0.0000089700000000, 0.0000091200000000 ] - [ -0.0000943800000000, 0.0001802700000000, 0.0000811000000000 ] - [ 0.0007361400000000, 0.0012209000000000, 0.0014612800000000 ] - [ -0.0000319000000000, 0.0000071000000000, 0.0000017800000000 ] - [ 0.0004215500000000, -0.0005617300000000, 0.0001941000000000 ] - [ 0.0000519000000000, 0.0001330100000000, 0.0001309600000000 ] - [ 0.0001739800000000, 0.0000335900000000, 0.0000249500000000 ] - [ -0.0003762800000000, 0.0003143000000000, -0.0000394100000000 ] - [ 0.0000450800000000, -0.0000081500000000, -0.0000099300000000 ] - [ 0.0568938700000000, -0.0396304700000000, 0.0813322700000000 ] - [ 0.0001679100000000, -0.0007275700000000, 0.0002750300000000 ] - [ -0.0000404600000000, -0.0000276100000000, 0.0001609300000000 ] - [ 0.0001848800000000, -0.0001188500000000, -0.0002045500000000 ] - [ -0.0000392600000000, 0.0000188000000000, -0.0001580100000000 ] - [ 0.0004783400000000, 0.0000744400000000, -0.0002677800000000 ] - [ -0.0000809000000000, 0.0000288800000000, -0.0002424900000000 ] - [ -0.0000371500000000, 0.0000151200000000, 0.0001481900000000 ] - [ -0.0012049900000000, -0.0011151800000000, -0.0027186100000000 ] - [ -0.0001036300000000, -0.0000130300000000, 0.0001691900000000 ] - [ -0.0000252100000000, -0.0000172700000000, 0.0001422700000000 ] - [ -0.0005304500000000, 0.0008291600000000, -0.0012418500000000 ] - [ -0.0000225300000000, 0.0000255700000000, -0.0001450000000000 ] - [ 0.0000106800000000, -0.0000194700000000, -0.0002700800000000 ] - [ -0.0001015500000000, -0.0000205000000000, -0.0002534000000000 ] - [ -0.0000442400000000, -0.0000008300000000, 0.0001188200000000 ] - [ 0.0002849700000000, -0.0003032700000000, -0.0004218500000000 ] - [ 0.0000023500000000, 0.0000061200000000, 0.0001468600000000 ] - [ -0.0000299000000000, 0.0001490700000000, 0.0000956600000000 ] - [ -0.0000131800000000, -0.0000673900000000, -0.0001659500000000 ] - [ -0.0000110800000000, -0.0001862000000000, -0.0001233000000000 ] - [ -0.0000197400000000, 0.0000006200000000, -0.0001414800000000 ] - [ -0.0000963700000000, 0.0001555100000000, 0.0000184500000000 ] - [ 0.0002617700000000, 0.0000514300000000, 0.0003091100000000 ] - [ -0.0000881300000000, 0.0000154900000000, 0.0002497600000000 ] - [ -0.0001082400000000, 0.0000504900000000, 0.0000818700000000 ] - [ 0.0009341400000000, 0.0008422800000000, 0.0005084500000000 ] - [ -0.0000933100000000, -0.0000188800000000, -0.0000615400000000 ] - [ -0.0007902100000000, -0.0010887600000000, -0.0011602400000000 ] - [ -0.0000515300000000, -0.0000146100000000, -0.0001250300000000 ] - [ 0.0020857600000000, -0.0040941000000000, 0.0009275700000000 ] - [ -0.0001379700000000, -0.0001727400000000, 0.0004080800000000 ] - [ -0.0002467700000000, 0.0000164800000000, 0.0001672100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.1557637100000000, 0.0926573700000000, -0.2186694600000000 ] - [ 0.0000698400000000, -0.0001093200000000, 0.0005423200000000 ] - [ 0.0000238800000000, 0.0001436100000000, -0.0005106400000000 ] - [ 0.0000630300000000, 0.0000895000000000, -0.0005036800000000 ] - [ -0.0003545000000000, -0.0000295400000000, 0.0002949800000000 ] - [ -0.0000646000000000, -0.0001358700000000, -0.0005206700000000 ] - [ -0.0000391300000000, 0.0001014300000000, 0.0005231500000000 ] - [ -0.0000257600000000, 0.0001971400000000, 0.0004710100000000 ] - [ 0.0000905300000000, -0.0005162500000000, -0.0020893200000000 ] - [ -0.0000364300000000, 0.0001024800000000, -0.0005339300000000 ] - [ 0.0000086200000000, -0.0000887100000000, -0.0005479100000000 ] - [ 0.0000932000000000, -0.0001156300000000, -0.0005830700000000 ] - [ -0.0003548300000000, 0.0001856000000000, 0.0006511300000000 ] - [ 0.0000409800000000, 0.0001146500000000, 0.0005637500000000 ] - [ -0.0000345200000000, -0.0000381800000000, 0.0005439200000000 ] - [ -0.0000050200000000, -0.0000812000000000, 0.0005681400000000 ] - [ 0.0000444500000000, -0.0000677700000000, 0.0005392600000000 ] - [ 0.0000365900000000, -0.0001094900000000, 0.0005542900000000 ] - [ 0.0000384900000000, 0.0001043700000000, -0.0005517100000000 ] - [ 0.0000458000000000, 0.0001080300000000, -0.0005467900000000 ] - [ -0.0000391300000000, -0.0001283300000000, -0.0005433400000000 ] - [ -0.0000371700000000, -0.0000959100000000, -0.0005179700000000 ] - [ -0.0000306800000000, 0.0000998200000000, 0.0005380400000000 ] - [ -0.0001045100000000, 0.0001865100000000, 0.0004661500000000 ] - [ -0.0000879500000000, 0.0002066500000000, -0.0005595100000000 ] - [ -0.0000414600000000, 0.0000991000000000, -0.0005278700000000 ] - [ 0.0000521800000000, -0.0000899600000000, -0.0005521200000000 ] - [ 0.0000732700000000, -0.0000021100000000, -0.0006791500000000 ] - [ -0.0000361200000000, -0.0000079300000000, 0.0006611000000000 ] - [ 0.0000481900000000, 0.0001123900000000, 0.0005578300000000 ] - [ -0.0000262300000000, -0.0001206800000000, 0.0005407000000000 ] - [ -0.0000345700000000, -0.0001375800000000, 0.0005597500000000 ] - [ 0.0000003900000000, -0.0000991800000000, 0.0005508300000000 ] - [ 0.0000453600000000, -0.0001063400000000, 0.0005463900000000 ] - [ 0.0000382700000000, 0.0001035400000000, -0.0005154500000000 ] - [ 0.0000388800000000, 0.0001097000000000, -0.0005545000000000 ] - [ -0.0000302700000000, -0.0001016700000000, -0.0005367700000000 ] - [ -0.0001527200000000, -0.0001896700000000, -0.0004891900000000 ] - [ -0.0000368000000000, 0.0001388000000000, 0.0005508100000000 ] - [ -0.0000470900000000, 0.0000956600000000, 0.0005193400000000 ] - [ -0.0000446600000000, 0.0001101900000000, -0.0005178600000000 ] - [ -0.0000539600000000, 0.0001800700000000, -0.0005189600000000 ] - [ 0.0000046700000000, -0.0000943700000000, -0.0006694500000000 ] - [ 0.0000455000000000, -0.0001138200000000, -0.0005622800000000 ] - [ 0.0000502200000000, 0.0000871600000000, 0.0005544900000000 ] - [ 0.0000612800000000, 0.0000092100000000, 0.0006627200000000 ] - [ -0.0001267700000000, -0.0001579900000000, 0.0008787500000000 ] - [ -0.0000439400000000, -0.0001020200000000, 0.0005330600000000 ] - [ 0.0000743700000000, -0.0001653000000000, 0.0005001600000000 ] - [ 0.0000629400000000, -0.0001064600000000, 0.0004930100000000 ] - [ 0.0207751200000000, -0.0105447000000000, 0.0228360800000000 ] - [ 0.0000660000000000, 0.0001072900000000, -0.0005420400000000 ] - [ -0.0000396200000000, -0.0001002500000000, -0.0005236200000000 ] - [ -0.0000461800000000, -0.0002356400000000, -0.0004453600000000 ] - [ -0.0003875200000000, -0.0003841500000000, -0.0000826400000000 ] - [ -0.0000358900000000, 0.0000991500000000, 0.0005381100000000 ] - [ -0.0000151800000000, 0.0000419500000000, -0.0005706500000000 ] - [ 0.0000678900000000, 0.0000137400000000, -0.0005933300000000 ] - [ -0.0000927300000000, -0.0001676500000000, -0.0005748400000000 ] - [ 0.0000423000000000, -0.0001108700000000, -0.0005573300000000 ] - [ 0.0000094300000000, 0.0000864400000000, 0.0005474000000000 ] - [ 0.0000539700000000, 0.0001243500000000, 0.0006702900000000 ] - [ -0.0000589100000000, 0.0000235700000000, 0.0008887100000000 ] - [ -0.0000333100000000, -0.0000992600000000, 0.0005289700000000 ] - [ 0.0000385200000000, -0.0000547500000000, 0.0001161500000000 ] - [ 0.0001571900000000, 0.0003161100000000, -0.0000536800000000 ] - [ -0.0000884100000000, -0.0003161500000000, -0.0000471000000000 ] - [ 0.0000692700000000, -0.0000016700000000, 0.0000022800000000 ] - [ -0.0001932500000000, 0.0003223500000000, 0.0010853700000000 ] - [ 0.0000877700000000, -0.0000024700000000, 0.0000197200000000 ] - [ -0.0000236100000000, -0.0000604400000000, 0.0001009600000000 ] - [ -0.0000118800000000, 0.0000272900000000, 0.0000013400000000 ] - [ 0.0000587200000000, 0.0000605200000000, -0.0001262300000000 ] - [ 0.0001801700000000, -0.0003386800000000, -0.0000531300000000 ] - [ 0.0000475400000000, 0.0000000600000000, -0.0000892100000000 ] - [ 0.0000463500000000, 0.0000027800000000, -0.0000032200000000 ] - [ -0.0001778800000000, -0.0001983200000000, -0.0003582300000000 ] - [ 0.0000818500000000, 0.0000027900000000, -0.0000204200000000 ] - [ -0.0000592400000000, 0.0000225200000000, -0.0000631300000000 ] - [ 0.0000550300000000, -0.0000025600000000, 0.0000047600000000 ] - [ 0.0000864800000000, -0.0000690300000000, -0.0004133700000000 ] - [ 0.0000576100000000, -0.0000038800000000, -0.0000202700000000 ] - [ -0.0000620300000000, -0.0000209100000000, -0.0000443300000000 ] - [ 0.0000747100000000, 0.0000048800000000, 0.0000172500000000 ] - [ 0.0001066200000000, -0.0000937700000000, -0.0000917800000000 ] - [ 0.0001437100000000, 0.0003004300000000, 0.0000564000000000 ] - [ 0.0000480900000000, -0.0000005100000000, -0.0000048700000000 ] - [ -0.0000894000000000, -0.0000391200000000, -0.0000338500000000 ] - [ -0.0001225700000000, -0.0001447600000000, -0.0001047100000000 ] - [ 0.0000572300000000, 0.0000015500000000, 0.0000184500000000 ] - [ 0.0013890400000000, 0.0004125100000000, -0.0001418000000000 ] - [ 0.0000275800000000, -0.0000733100000000, -0.0000398300000000 ] - [ 0.0000360000000000, 0.0000977200000000, 0.0000993900000000 ] - [ 0.0001314800000000, -0.0002028100000000, 0.0000973100000000 ] - [ 0.0001025800000000, 0.0000005000000000, 0.0000068500000000 ] - [ 0.1347922900000000, -0.0834320900000000, 0.1946524800000000 ] - [ -0.0000310000000000, 0.0001037900000000, -0.0001016700000000 ] - [ -0.0000688200000000, 0.0000020100000000, 0.0001328300000000 ] - [ -0.0000131300000000, 0.0001864100000000, -0.0000307100000000 ] - [ -0.0000704900000000, -0.0000070700000000, -0.0001326100000000 ] - [ -0.0003123700000000, 0.0004055200000000, -0.0005461400000000 ] - [ -0.0000696200000000, -0.0000146500000000, -0.0001851900000000 ] - [ -0.0000970800000000, 0.0000253800000000, 0.0001738300000000 ] - [ 0.0015720500000000, 0.0008865500000000, 0.0021912300000000 ] - [ 0.0003526600000000, -0.0001117600000000, 0.0001800200000000 ] - [ -0.0000791600000000, 0.0000070400000000, 0.0001648200000000 ] - [ 0.0007115600000000, 0.0000940000000000, 0.0005178900000000 ] - [ -0.0000738100000000, -0.0000014800000000, -0.0001642300000000 ] - [ 0.0000848200000000, -0.0000229800000000, -0.0001122500000000 ] - [ -0.0000915500000000, -0.0000111300000000, -0.0001660900000000 ] - [ -0.0000633800000000, -0.0000006400000000, 0.0001509900000000 ] - [ 0.0000247100000000, 0.0001401400000000, 0.0002449800000000 ] - [ -0.0000080400000000, 0.0000050400000000, 0.0001956500000000 ] - [ 0.0000348200000000, 0.0000008100000000, 0.0001520500000000 ] - [ 0.0000138100000000, -0.0000008400000000, -0.0001776100000000 ] - [ 0.0000133000000000, -0.0000041300000000, -0.0001624700000000 ] - [ -0.0000700400000000, 0.0000006600000000, -0.0001439900000000 ] - [ 0.0001829600000000, -0.0001215500000000, -0.0001259800000000 ] - [ 0.0001184000000000, 0.0000345700000000, 0.0002149400000000 ] - [ -0.0000804600000000, 0.0000058400000000, 0.0001547100000000 ] - [ -0.0002191500000000, 0.0000054500000000, -0.0000483600000000 ] - [ -0.0009093500000000, 0.0000185500000000, -0.0001857000000000 ] - [ -0.0002257200000000, 0.0000045700000000, 0.0000295600000000 ] - [ -0.0014861200000000, 0.0001372800000000, -0.0003077300000000 ] - [ -0.0000890000000000, -0.0000255600000000, -0.0001818500000000 ] - [ 0.0000805700000000, 0.0009308600000000, -0.0005533600000000 ] - [ -0.0000043900000000, -0.0002524700000000, 0.0003276000000000 ] - [ 0.0000217900000000, -0.0000226700000000, 0.0002420400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.1469784900000000, -0.0880849300000000, 0.2138344500000000 ] - [ 0.0000105300000000, -0.0000984400000000, 0.0005344700000000 ] - [ 0.0000660400000000, 0.0000685500000000, -0.0005747700000000 ] - [ 0.0000132000000000, 0.0001151800000000, -0.0005643100000000 ] - [ 0.0002686300000000, -0.0001761600000000, -0.0013638600000000 ] - [ -0.0000184700000000, -0.0000734800000000, -0.0005568100000000 ] - [ -0.0000434500000000, 0.0001051800000000, 0.0005514600000000 ] - [ -0.0000524800000000, 0.0000095100000000, 0.0005999700000000 ] - [ -0.0001656500000000, 0.0007046900000000, 0.0010304500000000 ] - [ -0.0000547300000000, 0.0001095800000000, -0.0005538900000000 ] - [ 0.0000669300000000, -0.0001152800000000, -0.0005197600000000 ] - [ -0.0000021000000000, -0.0001014500000000, -0.0005062100000000 ] - [ 0.0004188100000000, 0.0000203600000000, 0.0004159700000000 ] - [ 0.0000511500000000, 0.0000984400000000, 0.0005256800000000 ] - [ -0.0000570000000000, -0.0001752700000000, 0.0005468400000000 ] - [ -0.0000882800000000, -0.0001321900000000, 0.0005247200000000 ] - [ 0.0000478600000000, -0.0001457600000000, 0.0005520200000000 ] - [ 0.0000503200000000, -0.0001000000000000, 0.0005285200000000 ] - [ 0.0000529300000000, 0.0001075600000000, -0.0005359500000000 ] - [ 0.0000335100000000, 0.0000983100000000, -0.0005277900000000 ] - [ -0.0000438800000000, -0.0000785100000000, -0.0005338200000000 ] - [ -0.0000378500000000, -0.0001079000000000, -0.0005504400000000 ] - [ -0.0000547700000000, 0.0001081900000000, 0.0005410500000000 ] - [ 0.0000233300000000, 0.0000209600000000, 0.0006086000000000 ] - [ -0.0000070800000000, 0.0000109100000000, -0.0005331200000000 ] - [ -0.0000415900000000, 0.0001095800000000, -0.0005503800000000 ] - [ 0.0000209900000000, -0.0001132900000000, -0.0005133000000000 ] - [ 0.0000147400000000, -0.0002071500000000, -0.0004056000000000 ] - [ 0.0001141100000000, 0.0002106900000000, 0.0004111800000000 ] - [ 0.0000448800000000, 0.0001005200000000, 0.0005307400000000 ] - [ -0.0000594700000000, -0.0000893900000000, 0.0005406100000000 ] - [ -0.0000435300000000, -0.0000684500000000, 0.0005125000000000 ] - [ 0.0000904400000000, -0.0001136500000000, 0.0005369500000000 ] - [ 0.0000349100000000, -0.0001009100000000, 0.0005291600000000 ] - [ 0.0000543400000000, 0.0001100300000000, -0.0005752100000000 ] - [ 0.0000473900000000, 0.0001002900000000, -0.0005284500000000 ] - [ -0.0000543300000000, -0.0001064300000000, -0.0005422300000000 ] - [ 0.0000696700000000, -0.0000189600000000, -0.0005843400000000 ] - [ -0.0000464100000000, 0.0000687100000000, 0.0005260900000000 ] - [ -0.0000269600000000, 0.0001087200000000, 0.0005487300000000 ] - [ -0.0000478700000000, 0.0001032300000000, -0.0005730400000000 ] - [ -0.0000418500000000, 0.0000334700000000, -0.0005739300000000 ] - [ 0.0000692800000000, -0.0001119800000000, -0.0003973500000000 ] - [ 0.0000473100000000, -0.0000987800000000, -0.0005266800000000 ] - [ 0.0000265900000000, 0.0001172200000000, 0.0005133900000000 ] - [ 0.0000309800000000, 0.0002008000000000, 0.0004289400000000 ] - [ 0.0000455400000000, -0.0000506500000000, 0.0001968100000000 ] - [ -0.0000484600000000, -0.0001107600000000, 0.0005548800000000 ] - [ 0.0000162500000000, -0.0000459100000000, 0.0005847000000000 ] - [ 0.0000125300000000, -0.0000975400000000, 0.0005741400000000 ] - [ -0.0206132900000000, 0.0102781500000000, -0.0234486600000000 ] - [ 0.0000149800000000, 0.0001002700000000, -0.0005346200000000 ] - [ -0.0000438500000000, -0.0001059700000000, -0.0005510100000000 ] - [ -0.0000321500000000, 0.0000294100000000, -0.0006261500000000 ] - [ 0.0003098500000000, 0.0005959500000000, 0.0011576300000000 ] - [ -0.0000481900000000, 0.0001090700000000, 0.0005399300000000 ] - [ -0.0000694700000000, 0.0001677600000000, -0.0005104600000000 ] - [ -0.0001434800000000, 0.0001889800000000, -0.0004794800000000 ] - [ 0.0001821300000000, -0.0000322200000000, -0.0005010200000000 ] - [ 0.0000500400000000, -0.0001023700000000, -0.0005313800000000 ] - [ 0.0000626500000000, 0.0001166300000000, 0.0005179100000000 ] - [ 0.0000324600000000, 0.0000839900000000, 0.0004142300000000 ] - [ -0.0000318100000000, -0.0002356300000000, 0.0002033800000000 ] - [ -0.0000483700000000, -0.0001083500000000, 0.0005488400000000 ] - [ -0.0000400200000000, 0.0000536200000000, -0.0001138000000000 ] - [ -0.0002004300000000, -0.0003074400000000, 0.0000523700000000 ] - [ 0.0000892500000000, 0.0003091700000000, 0.0000512800000000 ] - [ -0.0000681700000000, 0.0000007800000000, -0.0000042100000000 ] - [ 0.0002208500000000, -0.0003148100000000, -0.0010958500000000 ] - [ -0.0000328500000000, 0.0000038700000000, -0.0000172900000000 ] - [ -0.0000118300000000, 0.0000595400000000, -0.0001005100000000 ] - [ 0.0000176100000000, -0.0000267900000000, -0.0000005000000000 ] - [ -0.0000511400000000, -0.0000604700000000, 0.0001224100000000 ] - [ -0.0002129100000000, 0.0003386100000000, 0.0000499100000000 ] - [ -0.0000343200000000, 0.0000019300000000, 0.0000849900000000 ] - [ -0.0000235500000000, -0.0000012500000000, 0.0000039600000000 ] - [ 0.0002401900000000, 0.0001978500000000, 0.0003565100000000 ] - [ -0.0000533800000000, -0.0000034700000000, 0.0000192300000000 ] - [ 0.0000147500000000, -0.0000200300000000, 0.0000620300000000 ] - [ -0.0000703600000000, 0.0000028200000000, -0.0000062400000000 ] - [ -0.0000936000000000, 0.0000649900000000, 0.0003990300000000 ] - [ -0.0001304500000000, 0.0000047300000000, 0.0000189600000000 ] - [ 0.0000766600000000, 0.0000190200000000, 0.0000453200000000 ] - [ -0.0000745500000000, -0.0000049200000000, -0.0000179200000000 ] - [ -0.0000315800000000, 0.0000911700000000, 0.0000892100000000 ] - [ -0.0000626900000000, -0.0002960800000000, -0.0000621100000000 ] - [ -0.0000826000000000, 0.0000002000000000, 0.0000070900000000 ] - [ 0.0000416300000000, 0.0000378300000000, 0.0000329300000000 ] - [ 0.0001028800000000, 0.0001289900000000, 0.0000959800000000 ] - [ -0.0000993300000000, -0.0000030100000000, -0.0000150700000000 ] - [ -0.0013508900000000, -0.0004128100000000, 0.0001403200000000 ] - [ 0.0000059200000000, 0.0000738500000000, 0.0000383200000000 ] - [ -0.0000045200000000, -0.0000984300000000, -0.0000973300000000 ] - [ -0.0001163600000000, 0.0001981500000000, -0.0000916400000000 ] - [ -0.0001509500000000, 0.0000001800000000, -0.0000076700000000 ] - [ -0.1260465600000000, 0.0790828500000000, -0.1892157900000000 ] - [ 0.0000199900000000, -0.0000987500000000, 0.0004082300000000 ] - [ 0.0000708200000000, -0.0000026300000000, 0.0001658900000000 ] - [ 0.0000051000000000, -0.0001707900000000, -0.0002776300000000 ] - [ 0.0000786100000000, -0.0000015100000000, -0.0001699800000000 ] - [ 0.0003182100000000, -0.0004020800000000, 0.0002416100000000 ] - [ 0.0000713100000000, 0.0000108100000000, -0.0001403800000000 ] - [ 0.0000942600000000, -0.0000222100000000, 0.0001434100000000 ] - [ -0.0015395900000000, -0.0008623900000000, -0.0018804700000000 ] - [ -0.0003607600000000, 0.0000955600000000, 0.0001320600000000 ] - [ 0.0000806700000000, 0.0000023000000000, 0.0001402100000000 ] - [ -0.0007129500000000, -0.0000991800000000, -0.0008177900000000 ] - [ 0.0000779900000000, 0.0000021200000000, -0.0001366900000000 ] - [ -0.0000713800000000, 0.0000270400000000, -0.0001921300000000 ] - [ 0.0000923100000000, 0.0000145400000000, -0.0001461400000000 ] - [ 0.0000577900000000, 0.0000009800000000, 0.0001621800000000 ] - [ -0.0000281400000000, -0.0001403500000000, 0.0000691000000000 ] - [ 0.0000022800000000, -0.0000165000000000, 0.0001126400000000 ] - [ -0.0000462200000000, -0.0000065500000000, 0.0001494500000000 ] - [ -0.0000143100000000, 0.0000046400000000, -0.0001301500000000 ] - [ -0.0000191200000000, -0.0000065800000000, -0.0001384700000000 ] - [ 0.0000719700000000, -0.0000008500000000, -0.0001740400000000 ] - [ -0.0001635700000000, 0.0001256200000000, -0.0001761100000000 ] - [ -0.0001186800000000, -0.0000391500000000, 0.0000891700000000 ] - [ 0.0000781400000000, -0.0000090700000000, 0.0001718700000000 ] - [ 0.0002152400000000, -0.0000089500000000, 0.0003534500000000 ] - [ 0.0008634900000000, -0.0000032900000000, 0.0004917900000000 ] - [ 0.0002259600000000, 0.0000063500000000, -0.0003352400000000 ] - [ 0.0014915300000000, -0.0001313300000000, 0.0000164400000000 ] - [ 0.0000881300000000, 0.0000222400000000, -0.0001310200000000 ] - [ -0.0000922200000000, -0.0008841400000000, 0.0002387900000000 ] - [ 0.0000131600000000, 0.0002454900000000, -0.0000241600000000 ] - [ -0.0000236400000000, 0.0000248500000000, 0.0000693000000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000765100000000, -0.0000593100000000, 0.0005750400000000 ] - [ -0.0008777600000000, -0.0005276800000000, 0.0007062400000000 ] - [ 0.0001085700000000, -0.0000053700000000, -0.0006322100000000 ] - [ 0.0000775500000000, 0.0000937200000000, -0.0006187100000000 ] - [ -0.0001031000000000, -0.0003049700000000, -0.0004276400000000 ] - [ -0.0000169100000000, -0.0000888600000000, -0.0004529300000000 ] - [ 0.0010777300000000, -0.0003654100000000, 0.0007316700000000 ] - [ -0.0000803900000000, 0.0000520500000000, 0.0004688900000000 ] - [ 0.0004473200000000, 0.0000688000000000, -0.0005356100000000 ] - [ -0.0005388100000000, -0.0003084800000000, 0.0008146800000000 ] - [ 0.1659874100000000, -0.0555516700000000, -0.1274396900000000 ] - [ 0.0000901900000000, -0.0001697200000000, -0.0006784800000000 ] - [ 0.0001090800000000, 0.0001212900000000, 0.0004883000000000 ] - [ -0.0000308600000000, 0.0001298700000000, 0.0006078300000000 ] - [ -0.0001935400000000, -0.0001772400000000, 0.0005068900000000 ] - [ -0.0000284400000000, -0.0000851200000000, 0.0005065600000000 ] - [ 0.0000786300000000, -0.0001148900000000, 0.0005902400000000 ] - [ 0.0001264600000000, -0.0004744700000000, 0.0007270400000000 ] - [ 0.0002800000000000, 0.0008442900000000, -0.0004240800000000 ] - [ -0.0000119700000000, 0.0000934500000000, -0.0006058300000000 ] - [ -0.0002843700000000, -0.0004847000000000, -0.0004137100000000 ] - [ -0.0000047800000000, 0.0000584300000000, -0.0005086900000000 ] - [ 0.0002129100000000, 0.0005163800000000, 0.0007411400000000 ] - [ 0.0000014200000000, 0.0000452600000000, 0.0004629400000000 ] - [ -0.0000861700000000, 0.0000819500000000, -0.0004702200000000 ] - [ 0.0000330900000000, 0.0001735000000000, -0.0005995800000000 ] - [ 0.0000145700000000, -0.0000278100000000, -0.0004693000000000 ] - [ 0.0000560600000000, -0.0001286700000000, -0.0005982000000000 ] - [ 0.0001333600000000, 0.0000560200000000, 0.0005316700000000 ] - [ 0.0000095500000000, 0.0002229000000000, 0.0005320100000000 ] - [ -0.0001576400000000, -0.0001190300000000, 0.0006294600000000 ] - [ -0.0000226900000000, -0.0000715400000000, 0.0004638900000000 ] - [ 0.0001085700000000, 0.0000053700000000, 0.0006322100000000 ] - [ 0.0000775500000000, -0.0000937200000000, 0.0006187100000000 ] - [ 0.0000765100000000, 0.0000593100000000, -0.0005750400000000 ] - [ -0.0008777600000000, 0.0005276800000000, -0.0007062400000000 ] - [ 0.0010777300000000, 0.0003654100000000, -0.0007316700000000 ] - [ -0.0000803900000000, -0.0000520500000000, -0.0004688900000000 ] - [ -0.0001031000000000, 0.0003049700000000, 0.0004276400000000 ] - [ -0.0000169100000000, 0.0000888600000000, 0.0004529300000000 ] - [ -0.0001935400000000, 0.0001772400000000, -0.0005068900000000 ] - [ -0.0000284400000000, 0.0000851200000000, -0.0005065600000000 ] - [ 0.0001090800000000, -0.0001212900000000, -0.0004883000000000 ] - [ -0.0000308600000000, -0.0001298700000000, -0.0006078300000000 ] - [ 0.1659874100000000, 0.0555516700000000, 0.1274396900000000 ] - [ 0.0000901900000000, 0.0001697200000000, 0.0006784800000000 ] - [ 0.0004473200000000, -0.0000688000000000, 0.0005356100000000 ] - [ -0.0005388100000000, 0.0003084800000000, -0.0008146800000000 ] - [ 0.0002800000000000, -0.0008442900000000, 0.0004240800000000 ] - [ -0.0000119700000000, -0.0000934500000000, 0.0006058300000000 ] - [ 0.0000786300000000, 0.0001148900000000, -0.0005902400000000 ] - [ 0.0001264600000000, 0.0004744700000000, -0.0007270400000000 ] - [ 0.0002129100000000, -0.0005163800000000, -0.0007411400000000 ] - [ 0.0000014200000000, -0.0000452600000000, -0.0004629400000000 ] - [ -0.0002843700000000, 0.0004847000000000, 0.0004137100000000 ] - [ -0.0000047800000000, -0.0000584300000000, 0.0005086900000000 ] - [ -0.0001576400000000, 0.0001190300000000, -0.0006294600000000 ] - [ -0.0000226900000000, 0.0000715400000000, -0.0004638900000000 ] - [ 0.0001333600000000, -0.0000560200000000, -0.0005316700000000 ] - [ 0.0000095500000000, -0.0002229000000000, -0.0005320100000000 ] - [ 0.0000145700000000, 0.0000278100000000, 0.0004693000000000 ] - [ 0.0000560600000000, 0.0001286700000000, 0.0005982000000000 ] - [ -0.0000861700000000, -0.0000819500000000, 0.0004702200000000 ] - [ 0.0000330900000000, -0.0001735000000000, 0.0005995800000000 ] - [ -0.3573897000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006494300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004148600000000, 0.0000661700000000, 0.0001194700000000 ] - [ -0.0014606600000000, 0.0002849400000000, -0.0005888900000000 ] - [ 0.0015460200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0030081900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001681700000000, 0.0012644100000000, 0.0009631600000000 ] - [ 0.0003745700000000, -0.0001092100000000, -0.0002483900000000 ] - [ -0.0006207300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003438800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004148600000000, -0.0000661700000000, -0.0001194700000000 ] - [ -0.0014606600000000, -0.0002849400000000, 0.0005888900000000 ] - [ 0.0002531700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000062300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001681700000000, -0.0012644100000000, -0.0009631600000000 ] - [ 0.0003745700000000, 0.0001092100000000, 0.0002483900000000 ] - [ 0.0001207400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000869100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000748800000000, 0.0010075200000000, -0.0011122700000000 ] - [ 0.0004104500000000, -0.0001854600000000, 0.0001831600000000 ] - [ -0.0004067200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003727200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002033700000000, -0.0006078000000000, 0.0014389200000000 ] - [ 0.0003622400000000, 0.0000665100000000, -0.0000550100000000 ] - [ 0.0001720100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001701900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000748800000000, -0.0010075200000000, 0.0011122700000000 ] - [ 0.0004104500000000, 0.0001854600000000, -0.0001831600000000 ] - [ -0.0009127900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003971100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002033700000000, 0.0006078000000000, -0.0014389200000000 ] - [ 0.0003622400000000, -0.0000665100000000, 0.0000550100000000 ] - [ -0.0005956500000000, -0.0004554600000000, -0.0000718700000000 ] - [ -0.0005272600000000, 0.0006237000000000, 0.0007054200000000 ] - [ -0.0002924000000000, -0.0000055200000000, -0.0002563900000000 ] - [ -0.0000994600000000, 0.0000078700000000, -0.0001093200000000 ] - [ 0.0083941900000000, 0.0001325200000000, 0.0058237000000000 ] - [ -0.0008023700000000, 0.0000155400000000, 0.0002269700000000 ] - [ 0.0006958700000000, 0.0002526400000000, 0.0006235800000000 ] - [ -0.0003924200000000, -0.0000064900000000, 0.0000529800000000 ] - [ -0.0002924000000000, 0.0000055200000000, 0.0002563900000000 ] - [ -0.0000994600000000, -0.0000078700000000, 0.0001093200000000 ] - [ -0.0005956500000000, 0.0004554600000000, 0.0000718700000000 ] - [ -0.0005272600000000, -0.0006237000000000, -0.0007054200000000 ] - [ 0.0003227700000000, 0.0000381800000000, -0.0000425600000000 ] - [ -0.0002987800000000, 0.0000211600000000, -0.0002267300000000 ] - [ 0.0003310100000000, 0.0001566100000000, 0.0000506000000000 ] - [ -0.0004005400000000, -0.0000035900000000, 0.0001511400000000 ] - [ 0.0008678500000000, -0.0001301700000000, 0.0000582000000000 ] - [ -0.0004193500000000, 0.0000004400000000, 0.0001442200000000 ] - [ 0.0029534400000000, 0.0007031200000000, -0.0007016800000000 ] - [ -0.0005163200000000, 0.0000046200000000, -0.0001661800000000 ] - [ 0.0006958700000000, -0.0002526400000000, -0.0006235800000000 ] - [ -0.0003924200000000, 0.0000064900000000, -0.0000529800000000 ] - [ 0.0083941900000000, -0.0001325200000000, -0.0058237000000000 ] - [ -0.0008023700000000, -0.0000155400000000, -0.0002269700000000 ] - [ 0.0029534400000000, -0.0007031200000000, 0.0007016800000000 ] - [ -0.0005163200000000, -0.0000046200000000, 0.0001661800000000 ] - [ 0.0008678500000000, 0.0001301700000000, -0.0000582000000000 ] - [ -0.0004193500000000, -0.0000004400000000, -0.0001442200000000 ] - [ 0.0003310100000000, -0.0001566100000000, -0.0000506000000000 ] - [ -0.0004005400000000, 0.0000035900000000, -0.0001511400000000 ] - [ 0.0003227700000000, -0.0000381800000000, 0.0000425600000000 ] - [ -0.0002987800000000, -0.0000211600000000, 0.0002267300000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000167300000000, -0.0001517600000000, 0.0005099300000000 ] - [ 0.0009722100000000, 0.0003254700000000, 0.0003691100000000 ] - [ -0.0000100800000000, 0.0002190200000000, -0.0004641300000000 ] - [ 0.0000023600000000, 0.0001125200000000, -0.0004521600000000 ] - [ 0.0000176500000000, 0.0001025900000000, -0.0006466400000000 ] - [ -0.0000632700000000, -0.0001165700000000, -0.0006188400000000 ] - [ -0.0011703200000000, 0.0005670000000000, 0.0003377000000000 ] - [ 0.0000013700000000, 0.0001542200000000, 0.0006032000000000 ] - [ -0.0005308500000000, 0.0001367900000000, -0.0005364300000000 ] - [ 0.0004550600000000, 0.0005322500000000, -0.0019294000000000 ] - [ -0.1689842900000000, 0.0583818900000000, 0.1333526600000000 ] - [ 0.0000112900000000, -0.0000458100000000, -0.0004182000000000 ] - [ -0.0000411300000000, 0.0000790900000000, 0.0005708700000000 ] - [ 0.0001331900000000, 0.0000860600000000, 0.0004875300000000 ] - [ 0.0000935500000000, -0.0000383600000000, 0.0005885500000000 ] - [ -0.0000777200000000, -0.0001328500000000, 0.0005948600000000 ] - [ 0.0000151400000000, -0.0000972600000000, 0.0004949400000000 ] - [ -0.0000372600000000, 0.0002685000000000, 0.0003458400000000 ] - [ -0.0001811300000000, -0.0006283700000000, -0.0006708800000000 ] - [ 0.0000920900000000, 0.0001115100000000, -0.0004647800000000 ] - [ 0.0002011500000000, 0.0002782100000000, -0.0006607200000000 ] - [ -0.0000757100000000, -0.0002657500000000, -0.0005626000000000 ] - [ -0.0003006500000000, -0.0003065700000000, 0.0003384900000000 ] - [ -0.0000809200000000, 0.0001604700000000, 0.0006091400000000 ] - [ -0.0000145400000000, 0.0001337800000000, -0.0006250300000000 ] - [ -0.0001196100000000, 0.0000343000000000, -0.0004786600000000 ] - [ 0.0000660600000000, -0.0001783400000000, -0.0006039800000000 ] - [ 0.0000364000000000, -0.0000814600000000, -0.0004850900000000 ] - [ -0.0000451700000000, 0.0001527900000000, 0.0005473500000000 ] - [ 0.0000934200000000, -0.0000083700000000, 0.0005640300000000 ] - [ 0.0000705800000000, -0.0000917100000000, 0.0004499600000000 ] - [ -0.0000572500000000, -0.0001332500000000, 0.0006060700000000 ] - [ -0.0000100800000000, -0.0002190200000000, 0.0004641300000000 ] - [ 0.0000023600000000, -0.0001125200000000, 0.0004521600000000 ] - [ 0.0000167300000000, 0.0001517600000000, -0.0005099300000000 ] - [ 0.0009722100000000, -0.0003254700000000, -0.0003691100000000 ] - [ -0.0011703200000000, -0.0005670000000000, -0.0003377000000000 ] - [ 0.0000013700000000, -0.0001542200000000, -0.0006032000000000 ] - [ 0.0000176500000000, -0.0001025900000000, 0.0006466400000000 ] - [ -0.0000632700000000, 0.0001165700000000, 0.0006188400000000 ] - [ 0.0000935500000000, 0.0000383600000000, -0.0005885500000000 ] - [ -0.0000777200000000, 0.0001328500000000, -0.0005948600000000 ] - [ -0.0000411300000000, -0.0000790900000000, -0.0005708700000000 ] - [ 0.0001331900000000, -0.0000860600000000, -0.0004875300000000 ] - [ -0.1689842900000000, -0.0583818900000000, -0.1333526600000000 ] - [ 0.0000112900000000, 0.0000458100000000, 0.0004182000000000 ] - [ -0.0005308500000000, -0.0001367900000000, 0.0005364300000000 ] - [ 0.0004550600000000, -0.0005322500000000, 0.0019294000000000 ] - [ -0.0001811300000000, 0.0006283700000000, 0.0006708800000000 ] - [ 0.0000920900000000, -0.0001115100000000, 0.0004647800000000 ] - [ 0.0000151400000000, 0.0000972600000000, -0.0004949400000000 ] - [ -0.0000372600000000, -0.0002685000000000, -0.0003458400000000 ] - [ -0.0003006500000000, 0.0003065700000000, -0.0003384900000000 ] - [ -0.0000809200000000, -0.0001604700000000, -0.0006091400000000 ] - [ 0.0002011500000000, -0.0002782100000000, 0.0006607200000000 ] - [ -0.0000757100000000, 0.0002657500000000, 0.0005626000000000 ] - [ 0.0000705800000000, 0.0000917100000000, -0.0004499600000000 ] - [ -0.0000572500000000, 0.0001332500000000, -0.0006060700000000 ] - [ -0.0000451700000000, -0.0001527900000000, -0.0005473500000000 ] - [ 0.0000934200000000, 0.0000083700000000, -0.0005640300000000 ] - [ 0.0000660600000000, 0.0001783400000000, 0.0006039800000000 ] - [ 0.0000364000000000, 0.0000814600000000, 0.0004850900000000 ] - [ -0.0000145400000000, -0.0001337800000000, 0.0006250300000000 ] - [ -0.0001196100000000, -0.0000343000000000, 0.0004786600000000 ] - [ 0.3627840100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007298500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004182300000000, -0.0000670000000000, -0.0001197700000000 ] - [ 0.0014894200000000, -0.0002745600000000, 0.0005997600000000 ] - [ -0.0015132300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0029906000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002083100000000, -0.0012613700000000, -0.0009645500000000 ] - [ -0.0003789700000000, 0.0001103500000000, 0.0002515200000000 ] - [ 0.0006209400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003683000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004182300000000, 0.0000670000000000, 0.0001197700000000 ] - [ 0.0014894200000000, 0.0002745600000000, -0.0005997600000000 ] - [ -0.0002067000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000057900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002083100000000, 0.0012613700000000, 0.0009645500000000 ] - [ -0.0003789700000000, -0.0001103500000000, -0.0002515200000000 ] - [ -0.0001167700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001583300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000709500000000, -0.0010069200000000, 0.0011238500000000 ] - [ -0.0004191700000000, 0.0001878900000000, -0.0001838300000000 ] - [ 0.0004731800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002931300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002029300000000, 0.0006150100000000, -0.0014355800000000 ] - [ -0.0003843600000000, -0.0000658600000000, 0.0000565400000000 ] - [ -0.0001861800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002152600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000709500000000, 0.0010069200000000, -0.0011238500000000 ] - [ -0.0004191700000000, -0.0001878900000000, 0.0001838300000000 ] - [ 0.0009439300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004048200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002029300000000, -0.0006150100000000, 0.0014355800000000 ] - [ -0.0003843600000000, 0.0000658600000000, -0.0000565400000000 ] - [ 0.0005912000000000, 0.0004602200000000, 0.0003883100000000 ] - [ 0.0005370200000000, -0.0006326100000000, -0.0004043400000000 ] - [ 0.0002863000000000, 0.0000171700000000, -0.0000658500000000 ] - [ 0.0001018500000000, -0.0000156100000000, -0.0002018700000000 ] - [ -0.0080190600000000, -0.0001138700000000, -0.0057341000000000 ] - [ 0.0008091200000000, -0.0000165500000000, -0.0005590300000000 ] - [ -0.0006991600000000, -0.0002499000000000, -0.0003099200000000 ] - [ 0.0004113900000000, 0.0000018000000000, 0.0002678000000000 ] - [ 0.0002863000000000, -0.0000171700000000, 0.0000658500000000 ] - [ 0.0001018500000000, 0.0000156100000000, 0.0002018700000000 ] - [ 0.0005912000000000, -0.0004602200000000, -0.0003883100000000 ] - [ 0.0005370200000000, 0.0006326100000000, 0.0004043400000000 ] - [ -0.0003145600000000, -0.0000325200000000, -0.0002739600000000 ] - [ 0.0002987100000000, -0.0000217200000000, -0.0000913700000000 ] - [ -0.0003416700000000, -0.0001540400000000, 0.0002667200000000 ] - [ 0.0004030400000000, 0.0000009200000000, 0.0001623500000000 ] - [ -0.0008753400000000, 0.0001210500000000, 0.0002536900000000 ] - [ 0.0004175300000000, -0.0000051600000000, 0.0001670900000000 ] - [ -0.0029818400000000, -0.0007353400000000, 0.0004053100000000 ] - [ 0.0005164000000000, -0.0000146800000000, -0.0001453800000000 ] - [ -0.0006991600000000, 0.0002499000000000, 0.0003099200000000 ] - [ 0.0004113900000000, -0.0000018000000000, -0.0002678000000000 ] - [ -0.0080190600000000, 0.0001138700000000, 0.0057341000000000 ] - [ 0.0008091200000000, 0.0000165500000000, 0.0005590300000000 ] - [ -0.0029818400000000, 0.0007353400000000, -0.0004053100000000 ] - [ 0.0005164000000000, 0.0000146800000000, 0.0001453800000000 ] - [ -0.0008753400000000, -0.0001210500000000, -0.0002536900000000 ] - [ 0.0004175300000000, 0.0000051600000000, -0.0001670900000000 ] - [ -0.0003416700000000, 0.0001540400000000, -0.0002667200000000 ] - [ 0.0004030400000000, -0.0000009200000000, -0.0001623500000000 ] - [ -0.0003145600000000, 0.0000325200000000, 0.0002739600000000 ] - [ 0.0002987100000000, 0.0000217200000000, 0.0000913700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000920300000000, -0.0000788000000000, 0.0004928800000000 ] - [ -0.0009683800000000, -0.0003568300000000, 0.0008529700000000 ] - [ 0.0001307100000000, 0.0001937400000000, -0.0006224200000000 ] - [ 0.0000141100000000, 0.0001097800000000, -0.0005458400000000 ] - [ -0.0005042300000000, 0.0004771400000000, -0.0008436700000000 ] - [ -0.0001112500000000, -0.0000571500000000, -0.0004533200000000 ] - [ -0.0004422800000000, 0.0006202400000000, 0.0002180300000000 ] - [ -0.0000095300000000, 0.0001117700000000, 0.0005446400000000 ] - [ -0.0000386600000000, -0.0000257500000000, -0.0006156800000000 ] - [ -0.0003320700000000, 0.0006651500000000, -0.0001433900000000 ] - [ -0.0735749300000000, 0.0395059700000000, 0.0808936000000000 ] - [ 0.0000558200000000, -0.0001015400000000, -0.0005536000000000 ] - [ 0.0000436300000000, 0.0002502800000000, 0.0005181700000000 ] - [ -0.0000254300000000, 0.0001106000000000, 0.0005592000000000 ] - [ -0.0000666600000000, 0.0000115900000000, 0.0005543400000000 ] - [ -0.0000611100000000, -0.0000999600000000, 0.0005603900000000 ] - [ 0.0000110500000000, -0.0001390600000000, 0.0006109500000000 ] - [ -0.0005738000000000, 0.0002189600000000, 0.0002105000000000 ] - [ -0.0000894400000000, -0.0011081200000000, -0.0006906000000000 ] - [ 0.0000837600000000, 0.0000991500000000, -0.0005435800000000 ] - [ -0.0001874500000000, -0.0004199200000000, -0.0003504600000000 ] - [ 0.0000158900000000, -0.0001401900000000, -0.0006401100000000 ] - [ 0.0002366500000000, 0.0000248900000000, 0.0007428000000000 ] - [ -0.0000809100000000, 0.0001017900000000, 0.0005448900000000 ] - [ -0.0001003800000000, 0.0001155200000000, -0.0005476600000000 ] - [ -0.0000531000000000, -0.0000972300000000, -0.0005688200000000 ] - [ 0.0000085700000000, -0.0002826400000000, -0.0005018600000000 ] - [ 0.0000540900000000, -0.0001178400000000, -0.0005495400000000 ] - [ 0.0000537900000000, -0.0000756300000000, 0.0006049300000000 ] - [ 0.0001549400000000, 0.0001540600000000, 0.0005272000000000 ] - [ 0.0001748100000000, -0.0006430500000000, 0.0002327000000000 ] - [ -0.0000460700000000, -0.0001174400000000, 0.0005426900000000 ] - [ -0.0000214100000000, -0.0000259000000000, 0.0004882400000000 ] - [ 0.0000797900000000, -0.0001029900000000, 0.0005416400000000 ] - [ 0.0000124900000000, 0.0001381700000000, -0.0006046700000000 ] - [ 0.0010756100000000, -0.0001405200000000, -0.0002384700000000 ] - [ 0.0003441500000000, 0.0004223900000000, -0.0008545100000000 ] - [ -0.0000850000000000, -0.0001012800000000, -0.0005447700000000 ] - [ 0.0004009400000000, 0.0006830600000000, 0.0002538800000000 ] - [ 0.0000168900000000, 0.0001553300000000, 0.0006347900000000 ] - [ -0.0000497300000000, 0.0002311200000000, -0.0005561100000000 ] - [ -0.0000594700000000, 0.0001248100000000, -0.0005561200000000 ] - [ 0.0000403700000000, 0.0000406200000000, -0.0005608300000000 ] - [ 0.0001433700000000, -0.0001134800000000, -0.0005539200000000 ] - [ 0.0738809400000000, 0.0417689300000000, 0.0815189900000000 ] - [ 0.0000562700000000, 0.0001186500000000, 0.0005529300000000 ] - [ -0.0000557200000000, -0.0002389300000000, 0.0004686000000000 ] - [ 0.0002231600000000, 0.0004410000000000, 0.0009693500000000 ] - [ 0.0001967900000000, -0.0013317700000000, 0.0004176700000000 ] - [ 0.0000103000000000, -0.0001128600000000, 0.0005435800000000 ] - [ 0.0000937200000000, 0.0000778000000000, -0.0004865800000000 ] - [ 0.0006767800000000, 0.0004367800000000, -0.0008787600000000 ] - [ -0.0003396900000000, -0.0001902800000000, -0.0003470500000000 ] - [ -0.0000142800000000, -0.0001116600000000, -0.0005447900000000 ] - [ 0.0000889300000000, -0.0002104500000000, 0.0007446400000000 ] - [ -0.0001102700000000, 0.0000727800000000, 0.0004477300000000 ] - [ -0.0002733000000000, -0.0004338100000000, -0.0008581400000000 ] - [ -0.0000482700000000, 0.0000947700000000, -0.0005453900000000 ] - [ 0.0000410000000000, -0.0002903000000000, -0.0004845700000000 ] - [ -0.0000411800000000, -0.0000672200000000, -0.0005814400000000 ] - [ 0.0000794500000000, -0.0000749500000000, 0.0005791700000000 ] - [ 0.0000518900000000, 0.0000993600000000, 0.0005503400000000 ] - [ -0.0000092600000000, -0.0001057000000000, 0.0005575400000000 ] - [ -0.0000506500000000, -0.0003144100000000, 0.0005282900000000 ] - [ -0.0001908700000000, -0.1055839600000000, -0.1553501000000000 ] - [ -0.0000246800000000, -0.0000319400000000, 0.0000296900000000 ] - [ 0.0000670100000000, -0.0000025500000000, -0.0000075300000000 ] - [ 0.0002873700000000, -0.0001974200000000, 0.0003132700000000 ] - [ -0.0000002300000000, -0.0004485900000000, -0.0000246300000000 ] - [ 0.0000155400000000, -0.0014176700000000, -0.0003875800000000 ] - [ 0.0005964300000000, 0.0011225700000000, 0.0009425100000000 ] - [ -0.0000706400000000, -0.0000003800000000, -0.0000095500000000 ] - [ 0.0000042800000000, 0.0007177400000000, -0.0001538600000000 ] - [ -0.0000142200000000, 0.0000434900000000, -0.0000266900000000 ] - [ -0.0000614500000000, -0.0000027700000000, -0.0000053500000000 ] - [ -0.0002749900000000, -0.0002116600000000, 0.0002952700000000 ] - [ 0.0000159100000000, 0.0003198900000000, 0.0000081500000000 ] - [ 0.0000088400000000, 0.0005302600000000, -0.0000041400000000 ] - [ -0.0006199600000000, 0.0011190100000000, 0.0009449200000000 ] - [ 0.0000581400000000, -0.0000015200000000, -0.0000093300000000 ] - [ 0.0000004500000000, -0.0003778200000000, 0.0000515800000000 ] - [ -0.0000295300000000, -0.0003770300000000, -0.0001375800000000 ] - [ 0.0010148200000000, -0.0002611800000000, -0.0016326900000000 ] - [ -0.0001882000000000, -0.0000139300000000, 0.0000167900000000 ] - [ 0.0000297100000000, -0.0006386400000000, -0.0002563200000000 ] - [ 0.0000289000000000, -0.0000475600000000, -0.0000245200000000 ] - [ -0.0012774600000000, 0.0011203800000000, -0.0024050000000000 ] - [ 0.0000940300000000, 0.0000001200000000, 0.0000003700000000 ] - [ -0.0000044200000000, 0.0004999100000000, -0.0001147700000000 ] - [ -0.0000212400000000, 0.0004979600000000, 0.0002331600000000 ] - [ -0.0010081600000000, -0.0002443600000000, -0.0016606700000000 ] - [ 0.0001910800000000, -0.0000151100000000, 0.0000153600000000 ] - [ 0.0000137900000000, 0.0055538700000000, 0.0004912300000000 ] - [ 0.0000006000000000, 0.0000436500000000, 0.0000241500000000 ] - [ 0.0012625100000000, 0.0011207000000000, -0.0024059700000000 ] - [ -0.0001220600000000, -0.0000005300000000, -0.0000033500000000 ] - [ -0.0005897800000000, -0.0001044900000000, 0.0001500100000000 ] - [ 0.0007779000000000, -0.0000927500000000, -0.0000339700000000 ] - [ -0.0003094200000000, 0.0000205000000000, -0.0002521100000000 ] - [ 0.0003318400000000, 0.0000231000000000, -0.0001992500000000 ] - [ 0.0014711600000000, 0.0030374100000000, 0.0008991600000000 ] - [ -0.0000121200000000, 0.0000485100000000, -0.0001801500000000 ] - [ -0.0001645000000000, 0.0009206200000000, 0.0007730500000000 ] - [ 0.0000022700000000, 0.0000634000000000, 0.0001562800000000 ] - [ 0.0003056200000000, 0.0000162400000000, 0.0000496700000000 ] - [ -0.0003258700000000, 0.0000285300000000, 0.0001000200000000 ] - [ 0.0005880300000000, -0.0001100100000000, -0.0001546100000000 ] - [ -0.0007648900000000, -0.0000895000000000, -0.0003274700000000 ] - [ -0.0000156200000000, -0.0005958300000000, -0.0001320600000000 ] - [ 0.0000219700000000, -0.0000813100000000, -0.0001272000000000 ] - [ 0.0000976100000000, -0.0013806000000000, 0.0000843400000000 ] - [ 0.0000013600000000, -0.0000595900000000, 0.0001409500000000 ] - [ -0.0001758000000000, -0.0000896400000000, 0.0008638100000000 ] - [ 0.0000096300000000, -0.0000012200000000, 0.0001840900000000 ] - [ -0.0011515100000000, 0.0072482300000000, -0.0024547300000000 ] - [ 0.0000098300000000, -0.0000020300000000, -0.0001879800000000 ] - [ 0.0001617900000000, 0.0009119500000000, 0.0004746400000000 ] - [ 0.0000092900000000, 0.0000633300000000, -0.0001391100000000 ] - [ -0.0014450300000000, 0.0030120400000000, 0.0011586800000000 ] - [ 0.0000177300000000, 0.0000487900000000, 0.0001290700000000 ] - [ 0.0011023800000000, 0.0067099900000000, -0.0018911800000000 ] - [ -0.0000083800000000, 0.0000043200000000, 0.0001095600000000 ] - [ 0.0001653100000000, -0.0000862300000000, 0.0005705200000000 ] - [ -0.0000094700000000, 0.0000006500000000, -0.0001112600000000 ] - [ -0.0001016800000000, -0.0013864400000000, -0.0002222600000000 ] - [ 0.0000024900000000, -0.0000590500000000, -0.0001579800000000 ] - [ 0.0000173300000000, -0.0006012900000000, 0.0001657600000000 ] - [ -0.0000195800000000, -0.0000810800000000, 0.0001733000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000200600000000, -0.0001506600000000, 0.0006604500000000 ] - [ 0.0004431700000000, 0.0001587200000000, 0.0004925200000000 ] - [ 0.0000910700000000, -0.0001471900000000, -0.0009638100000000 ] - [ 0.0000063800000000, 0.0000975500000000, -0.0005604500000000 ] - [ 0.0004016700000000, -0.0004216800000000, -0.0004870200000000 ] - [ 0.0000130700000000, -0.0001474000000000, -0.0006352700000000 ] - [ 0.0001358600000000, 0.0002667700000000, 0.0016352500000000 ] - [ 0.0000247000000000, 0.0000977300000000, 0.0005584600000000 ] - [ -0.0004274200000000, -0.0000258200000000, -0.0005810000000000 ] - [ -0.0000127900000000, -0.0000809000000000, -0.0006921200000000 ] - [ -0.1741748600000000, 0.0836667800000000, 0.1941065100000000 ] - [ 0.0000739200000000, -0.0001197900000000, -0.0005462400000000 ] - [ 0.0000633900000000, 0.0001742300000000, 0.0004772900000000 ] - [ 0.0001876500000000, 0.0001201500000000, 0.0005624400000000 ] - [ -0.0002816000000000, -0.0002853700000000, 0.0004666400000000 ] - [ -0.0000789300000000, -0.0001199300000000, 0.0005551700000000 ] - [ 0.0001322700000000, -0.0000722700000000, 0.0004267500000000 ] - [ 0.0006301900000000, -0.0006490600000000, 0.0004949400000000 ] - [ -0.0001077400000000, -0.0013382200000000, -0.0006551000000000 ] - [ 0.0000860100000000, 0.0001068700000000, -0.0005286200000000 ] - [ -0.0002540700000000, -0.0001490000000000, -0.0004515800000000 ] - [ -0.0001047200000000, -0.0000806300000000, -0.0004425000000000 ] - [ 0.0000193400000000, 0.0001370000000000, 0.0001908600000000 ] - [ -0.0001098700000000, 0.0001141700000000, 0.0005264700000000 ] - [ 0.0001702100000000, 0.0001029300000000, -0.0005351200000000 ] - [ -0.0000309700000000, 0.0001035900000000, -0.0005918600000000 ] - [ -0.0001509300000000, -0.0000238100000000, -0.0005734300000000 ] - [ 0.0000388500000000, -0.0001011300000000, -0.0005574800000000 ] - [ 0.0000240700000000, 0.0000110100000000, 0.0006438700000000 ] - [ -0.0000902500000000, 0.0000932000000000, 0.0005545300000000 ] - [ 0.0001385900000000, -0.0001191800000000, 0.0004938600000000 ] - [ -0.0000275800000000, -0.0000995100000000, 0.0005468700000000 ] - [ 0.0000160600000000, -0.0003608900000000, 0.0001504900000000 ] - [ 0.0000858800000000, -0.0001146400000000, 0.0005262200000000 ] - [ 0.0001207800000000, 0.0000664400000000, -0.0004360200000000 ] - [ -0.0003448500000000, 0.0003689500000000, -0.0006006700000000 ] - [ -0.0002200000000000, 0.0000721700000000, 0.0005426500000000 ] - [ -0.0001142800000000, -0.0001141000000000, -0.0005276100000000 ] - [ -0.0004969100000000, -0.0002130900000000, 0.0006045800000000 ] - [ -0.0001038600000000, 0.0000643000000000, 0.0004502400000000 ] - [ 0.0001614300000000, -0.0000589400000000, -0.0006391700000000 ] - [ -0.0000405900000000, 0.0001051100000000, -0.0005619300000000 ] - [ 0.0000189000000000, -0.0000342000000000, -0.0006013900000000 ] - [ -0.0000717600000000, -0.0001033100000000, -0.0005508700000000 ] - [ 0.1651275200000000, 0.0792449500000000, 0.1897579300000000 ] - [ 0.0000393800000000, 0.0001008500000000, 0.0005611000000000 ] - [ 0.0003245200000000, -0.0002392800000000, 0.0005025500000000 ] - [ -0.0000986400000000, -0.0003014100000000, 0.0004092900000000 ] - [ 0.0002117700000000, -0.0015644500000000, 0.0004556900000000 ] - [ 0.0000052500000000, -0.0001043200000000, 0.0005576400000000 ] - [ -0.0000310700000000, 0.0001442700000000, -0.0006697600000000 ] - [ -0.0005376500000000, -0.0004406200000000, -0.0005957000000000 ] - [ -0.0001156900000000, -0.0000807400000000, -0.0009011500000000 ] - [ 0.0000182500000000, -0.0000979800000000, -0.0005597800000000 ] - [ 0.0001686000000000, 0.0000527600000000, 0.0006412500000000 ] - [ 0.0000141500000000, 0.0001303900000000, 0.0006432600000000 ] - [ -0.0002353300000000, 0.0000967600000000, -0.0005931800000000 ] - [ -0.0000659900000000, 0.0001127100000000, -0.0005405200000000 ] - [ 0.0000710400000000, -0.0002025900000000, -0.0004424900000000 ] - [ 0.0002035900000000, -0.0001283200000000, -0.0005531100000000 ] - [ 0.0002380700000000, 0.0001845000000000, 0.0005077000000000 ] - [ 0.0000683200000000, 0.0001174300000000, 0.0005454800000000 ] - [ -0.0002806800000000, -0.0001177900000000, 0.0005708600000000 ] - [ -0.0000693700000000, -0.0001113100000000, 0.0005028600000000 ] - [ 0.0088707900000000, -0.1554584900000000, -0.4099305800000000 ] - [ -0.0000319400000000, 0.0000287500000000, -0.0000991200000000 ] - [ 0.0001233300000000, -0.0000074800000000, -0.0000064000000000 ] - [ -0.0005927400000000, 0.0003149800000000, -0.0002729700000000 ] - [ -0.0000015800000000, 0.0000245900000000, -0.0017113600000000 ] - [ 0.0000347100000000, 0.0003894300000000, -0.0001287600000000 ] - [ 0.0014207100000000, 0.0024140900000000, 0.0017264800000000 ] - [ -0.0000631200000000, 0.0000017100000000, 0.0000013400000000 ] - [ -0.0000015300000000, -0.0001522400000000, 0.0010504800000000 ] - [ -0.0000216300000000, -0.0000263400000000, 0.0000987900000000 ] - [ -0.0001092800000000, -0.0000068500000000, -0.0000017800000000 ] - [ 0.0005996600000000, 0.0002943700000000, -0.0002704900000000 ] - [ 0.0000266700000000, -0.0000086900000000, 0.0008935700000000 ] - [ 0.0000142300000000, 0.0000030800000000, 0.0003988400000000 ] - [ -0.0014466000000000, 0.0023973700000000, 0.0017299700000000 ] - [ 0.0000414700000000, 0.0000014600000000, 0.0000039300000000 ] - [ -0.0000041200000000, -0.0001369200000000, 0.0005102400000000 ] - [ -0.0000373900000000, 0.0000539000000000, 0.0005112500000000 ] - [ -0.0011070100000000, -0.0016414900000000, 0.0015869300000000 ] - [ 0.0001853400000000, 0.0000167300000000, -0.0000087000000000 ] - [ 0.0000382000000000, 0.0002546000000000, 0.0013109400000000 ] - [ 0.0000371200000000, 0.0000235500000000, 0.0001069100000000 ] - [ 0.0009487100000000, -0.0009339400000000, 0.0017288800000000 ] - [ -0.0002690600000000, 0.0000092700000000, 0.0000054300000000 ] - [ -0.0000100900000000, 0.0002317800000000, -0.0005733800000000 ] - [ -0.0000267000000000, -0.0001166500000000, -0.0005731300000000 ] - [ 0.0011303600000000, -0.0016519900000000, 0.0015643200000000 ] - [ -0.0001784000000000, 0.0000173000000000, -0.0000120300000000 ] - [ 0.0000171400000000, -0.0004905800000000, -0.0013656000000000 ] - [ 0.0000073900000000, -0.0000226400000000, -0.0001051900000000 ] - [ -0.0009742200000000, -0.0009531200000000, 0.0017284400000000 ] - [ 0.0002405400000000, 0.0000095400000000, 0.0000006600000000 ] - [ -0.0007479400000000, -0.0001963000000000, 0.0006218300000000 ] - [ 0.0000196700000000, 0.0001013000000000, 0.0005840400000000 ] - [ -0.0004063800000000, 0.0000293700000000, -0.0007020100000000 ] - [ 0.0002199700000000, 0.0000203000000000, -0.0005196300000000 ] - [ 0.0045105200000000, 0.0003407300000000, 0.0065386200000000 ] - [ 0.0000443800000000, -0.0000121800000000, -0.0000787300000000 ] - [ 0.0007020900000000, -0.0002860200000000, -0.0009764200000000 ] - [ -0.0000871100000000, -0.0000129500000000, 0.0000517200000000 ] - [ 0.0003992100000000, 0.0000244600000000, -0.0004049500000000 ] - [ -0.0002150000000000, 0.0000258500000000, -0.0002247200000000 ] - [ 0.0007481400000000, -0.0002057900000000, 0.0003144900000000 ] - [ -0.0000174500000000, 0.0001001200000000, 0.0002870900000000 ] - [ 0.0000076100000000, 0.0000001900000000, -0.0007344200000000 ] - [ -0.0000624100000000, 0.0000199200000000, -0.0002274600000000 ] - [ -0.0001430200000000, 0.0002427200000000, 0.0005973900000000 ] - [ 0.0000974600000000, 0.0000136300000000, 0.0002546600000000 ] - [ -0.0000598100000000, 0.0003520800000000, -0.0012063700000000 ] - [ 0.0000081600000000, -0.0000001500000000, 0.0000493600000000 ] - [ 0.0003728700000000, -0.0018070900000000, 0.0040626000000000 ] - [ 0.0000136500000000, -0.0000029400000000, -0.0000515800000000 ] - [ -0.0006813900000000, -0.0002864900000000, -0.0012605200000000 ] - [ 0.0000957400000000, -0.0000121600000000, -0.0002462000000000 ] - [ -0.0042489300000000, 0.0003323700000000, 0.0066184400000000 ] - [ -0.0000424300000000, -0.0000117400000000, 0.0002271800000000 ] - [ -0.0003939400000000, -0.0018874500000000, 0.0043952300000000 ] - [ -0.0000142400000000, 0.0000025600000000, 0.0002451500000000 ] - [ 0.0000537200000000, 0.0003686500000000, -0.0015099900000000 ] - [ -0.0000098100000000, 0.0000013500000000, -0.0002440200000000 ] - [ 0.0001363000000000, 0.0002409300000000, 0.0003002900000000 ] - [ -0.0000958900000000, 0.0000150800000000, -0.0000432500000000 ] - [ -0.0000036800000000, -0.0000025900000000, -0.0004361400000000 ] - [ 0.0000635400000000, 0.0000204200000000, 0.0000726700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000515800000000, -0.0002794600000000, 0.0005189100000000 ] - [ 0.0000806400000000, -0.0000654100000000, 0.0004755900000000 ] - [ -0.0005790700000000, -0.0006791000000000, 0.0009337900000000 ] - [ 0.0001228300000000, 0.0000092800000000, -0.0003152100000000 ] - [ -0.0001044700000000, 0.0000802900000000, -0.0005552700000000 ] - [ -0.0000656800000000, -0.0001494000000000, -0.0006190000000000 ] - [ 0.0000174300000000, 0.0002168700000000, 0.0007654100000000 ] - [ 0.0034833000000000, -0.0008459300000000, 0.0014262800000000 ] - [ 0.0003061200000000, -0.0019632200000000, -0.0004553400000000 ] - [ -0.0000679800000000, 0.0001631000000000, -0.0006423400000000 ] - [ 0.0002190000000000, -0.0000212700000000, -0.0004682000000000 ] - [ 0.0000600000000000, -0.0005832100000000, -0.0002376900000000 ] - [ 0.0000673500000000, 0.0003915100000000, 0.0005654200000000 ] - [ 0.0000469200000000, 0.0000693300000000, 0.0004973300000000 ] - [ -0.0001578800000000, 0.0001503800000000, 0.0004347000000000 ] - [ 0.0001645200000000, -0.0001986900000000, 0.0006371500000000 ] - [ -0.0001460600000000, -0.0000071600000000, 0.0009059700000000 ] - [ 0.0000317700000000, -0.0000827600000000, 0.0004699400000000 ] - [ 0.0000967000000000, 0.0001013800000000, -0.0005720200000000 ] - [ -0.0000098200000000, 0.0000928900000000, -0.0005601000000000 ] - [ -0.0005850300000000, -0.0006428500000000, 0.0001629200000000 ] - [ -0.0000191100000000, -0.0001298000000000, -0.0006160100000000 ] - [ -0.0001094900000000, 0.0001046300000000, 0.0005548100000000 ] - [ 0.0000222500000000, 0.0001324700000000, 0.0005035600000000 ] - [ 0.0000615100000000, 0.0002078600000000, -0.0003777500000000 ] - [ -0.0000755000000000, 0.0001290100000000, -0.0006179300000000 ] - [ -0.0000231500000000, -0.0000025700000000, -0.0004500200000000 ] - [ -0.0000512200000000, -0.0001155200000000, -0.0006271500000000 ] - [ 0.0005175500000000, -0.0010995400000000, 0.0020992500000000 ] - [ 0.0000333300000000, 0.0000747400000000, 0.0004604100000000 ] - [ -0.0001534600000000, -0.0002434500000000, 0.0005529200000000 ] - [ -0.0002813100000000, -0.0003526400000000, 0.0005202700000000 ] - [ 0.0001278900000000, -0.0000850800000000, 0.0005959700000000 ] - [ -0.0000075200000000, -0.0001114400000000, 0.0005409000000000 ] - [ -0.0004871200000000, -0.0004266600000000, -0.0012616800000000 ] - [ 0.0000768600000000, 0.0000835000000000, -0.0004740700000000 ] - [ -0.0001111900000000, -0.0001224900000000, -0.0005357900000000 ] - [ -0.0000102500000000, -0.0001157500000000, -0.0005281100000000 ] - [ -0.0002499900000000, 0.0002076900000000, 0.0001928500000000 ] - [ -0.0000650800000000, 0.0001305900000000, 0.0006198100000000 ] - [ -0.0001602200000000, 0.0001030700000000, -0.0004763800000000 ] - [ -0.0001288700000000, 0.0002143500000000, -0.0006494700000000 ] - [ 0.0001599100000000, -0.0000062200000000, -0.0007128800000000 ] - [ 0.0000352200000000, -0.0000908800000000, -0.0004878500000000 ] - [ -0.0001883400000000, -0.0001396900000000, 0.0005612400000000 ] - [ -0.0000494500000000, -0.0000274600000000, 0.0005454800000000 ] - [ 0.0004124500000000, -0.0012999100000000, -0.0010098200000000 ] - [ -0.0000818300000000, -0.0001470400000000, 0.0006487500000000 ] - [ 0.0035309000000000, -0.0010480700000000, -0.0003280500000000 ] - [ 0.0001127800000000, 0.0000042000000000, 0.0003237000000000 ] - [ -0.0000056000000000, 0.0002940900000000, -0.0005360000000000 ] - [ 0.0000315800000000, 0.0000641200000000, -0.0004711300000000 ] - [ 0.0000273100000000, -0.0002043900000000, -0.0007746300000000 ] - [ -0.0006424200000000, -0.0009225600000000, -0.0020247400000000 ] - [ -0.0001493400000000, -0.0000656300000000, 0.0005710700000000 ] - [ -0.0000158200000000, 0.0001479200000000, 0.0006140700000000 ] - [ -0.0000447300000000, -0.0003622800000000, -0.0008559500000000 ] - [ 0.0001288400000000, 0.0001892000000000, -0.0006147300000000 ] - [ 0.0004101800000000, -0.0021815600000000, -0.0006252500000000 ] - [ 0.0000468600000000, -0.0000586300000000, -0.0004669100000000 ] - [ 0.0002700900000000, 0.0000179800000000, 0.0004619300000000 ] - [ -0.0000489700000000, 0.0003679300000000, 0.0006683700000000 ] - [ -0.0000308500000000, 0.0001769800000000, 0.0005243700000000 ] - [ -0.0000634200000000, -0.0001503600000000, 0.0006077900000000 ] - [ -0.0005904300000000, -0.0005842500000000, -0.0007405800000000 ] - [ -0.0005528200000000, 0.0007755800000000, 0.0000188000000000 ] - [ 0.0083639500000000, 0.0014835400000000, 0.0045535400000000 ] - [ -0.0007921700000000, -0.0000159500000000, 0.0000405600000000 ] - [ 0.0029670900000000, 0.0011343900000000, 0.0003900400000000 ] - [ -0.0004946400000000, -0.0000081400000000, 0.0000148000000000 ] - [ 0.0080274600000000, 0.0014308200000000, -0.0042059400000000 ] - [ -0.0007994700000000, -0.0000159700000000, -0.0000439200000000 ] - [ -0.0002888900000000, 0.0003078100000000, 0.0004005500000000 ] - [ -0.0001062100000000, -0.0003268200000000, -0.0002160000000000 ] - [ 0.0003225000000000, -0.0000185500000000, 0.0000045100000000 ] - [ -0.0002856700000000, 0.0000199000000000, -0.0000626100000000 ] - [ 0.0008823200000000, -0.0001677500000000, 0.0000545100000000 ] - [ -0.0004128700000000, 0.0000107600000000, -0.0000116000000000 ] - [ 0.0002958400000000, -0.0000171900000000, -0.0000038800000000 ] - [ -0.0003038600000000, 0.0000192300000000, 0.0000651900000000 ] - [ 0.0008704500000000, -0.0001694000000000, -0.0000560600000000 ] - [ -0.0004465800000000, 0.0000110800000000, 0.0000097600000000 ] - [ 0.0007029200000000, 0.0001627100000000, -0.0006895600000000 ] - [ -0.0004047100000000, 0.0000030600000000, 0.0000916800000000 ] - [ -0.0000768200000000, -0.0003274100000000, 0.0002140500000000 ] - [ -0.0002630200000000, 0.0003079700000000, -0.0004039200000000 ] - [ -0.0004092000000000, 0.0000027300000000, -0.0000885600000000 ] - [ 0.0006937700000000, 0.0001619000000000, 0.0006967800000000 ] - [ 0.0029662700000000, 0.0011194500000000, -0.0003750500000000 ] - [ -0.0005376300000000, -0.0000089600000000, -0.0000119500000000 ] - [ 0.0003397300000000, -0.0001003800000000, 0.0001368100000000 ] - [ -0.0003997200000000, -0.0000005100000000, -0.0001004600000000 ] - [ -0.0005260800000000, 0.0007680500000000, -0.0000188500000000 ] - [ -0.0005953600000000, -0.0005896300000000, 0.0007495700000000 ] - [ -0.0004027500000000, -0.0000004600000000, 0.0000964500000000 ] - [ 0.0003361000000000, -0.0001013200000000, -0.0001397500000000 ] - [ -0.0307000500000000, -0.0042021300000000, -0.0002197200000000 ] - [ 0.0006253100000000, -0.0000046200000000, 0.0001494200000000 ] - [ -0.0032374400000000, -0.0000385900000000, -0.0001661000000000 ] - [ 0.0005808600000000, -0.0000002600000000, -0.0001489700000000 ] - [ 0.0018391400000000, 0.0053103000000000, -0.0008472400000000 ] - [ 0.0006122400000000, -0.0000938000000000, -0.0001372700000000 ] - [ 0.0005036300000000, 0.0001090600000000, 0.0000430200000000 ] - [ -0.0003164600000000, -0.0010709400000000, 0.0011162700000000 ] - [ -0.0004385300000000, 0.0000096200000000, 0.0001519700000000 ] - [ 0.0004210700000000, -0.0000017400000000, 0.0001496800000000 ] - [ -0.0003756200000000, -0.0000544900000000, -0.0001509800000000 ] - [ 0.0004756200000000, 0.0000068200000000, -0.0001484200000000 ] - [ -0.0003762500000000, -0.0002240500000000, -0.0001608500000000 ] - [ 0.0003916200000000, 0.0000101100000000, -0.0001669800000000 ] - [ 0.0005018100000000, 0.0000009200000000, 0.0002668000000000 ] - [ -0.0003218200000000, 0.0009909000000000, -0.0006448000000000 ] - [ 0.0003213900000000, -0.0000068900000000, -0.0001209600000000 ] - [ 0.0003183500000000, -0.0000057200000000, 0.0004176600000000 ] - [ 0.0010494500000000, 0.0000018400000000, 0.0006987400000000 ] - [ 0.0010552900000000, -0.0000024300000000, -0.0010067400000000 ] - [ 0.0003920900000000, 0.0000087600000000, -0.0001390900000000 ] - [ -0.0003763200000000, -0.0002244500000000, -0.0001376500000000 ] - [ -0.0003139200000000, 0.0009864600000000, 0.0009404000000000 ] - [ 0.0005044200000000, -0.0000003000000000, 0.0000381000000000 ] - [ 0.0001131400000000, 0.0000079200000000, 0.0000876300000000 ] - [ 0.0001106600000000, 0.0000115500000000, 0.0002126200000000 ] - [ 0.0001250800000000, 0.0000073100000000, -0.0002258000000000 ] - [ 0.0001225400000000, 0.0000068300000000, -0.0000725100000000 ] - [ 0.0006099300000000, -0.0000936100000000, -0.0001678500000000 ] - [ 0.0018345400000000, 0.0053536900000000, 0.0005630600000000 ] - [ -0.0003147800000000, -0.0010704700000000, -0.0008172200000000 ] - [ 0.0005032200000000, 0.0001088100000000, 0.0002613900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000965200000000, 0.0006153200000000, 0.0006454800000000 ] - [ 0.0000574200000000, -0.0000781800000000, 0.0005454400000000 ] - [ 0.0004132800000000, 0.0011947600000000, -0.0004147700000000 ] - [ 0.0000517500000000, 0.0001262800000000, -0.0005410400000000 ] - [ -0.0000252400000000, 0.0000131700000000, -0.0007208300000000 ] - [ -0.0000467100000000, -0.0001275000000000, -0.0005421000000000 ] - [ -0.0000572200000000, 0.0000568100000000, 0.0005393400000000 ] - [ -0.0011440700000000, -0.0007188800000000, 0.0005264800000000 ] - [ -0.0010200800000000, 0.0041387300000000, 0.0003516900000000 ] - [ -0.0000278100000000, 0.0001258800000000, -0.0005816900000000 ] - [ -0.0001008800000000, -0.0001340200000000, -0.0005264100000000 ] - [ -0.0001753400000000, -0.0001890300000000, -0.0009613600000000 ] - [ 0.0002388100000000, 0.0004066100000000, 0.0003983600000000 ] - [ 0.0000613200000000, 0.0001144900000000, 0.0005601300000000 ] - [ -0.0000441100000000, -0.0001640100000000, 0.0005976100000000 ] - [ -0.0000352400000000, -0.0001292900000000, 0.0005704500000000 ] - [ 0.0001115600000000, -0.0001006700000000, 0.0004513400000000 ] - [ 0.0000560200000000, -0.0000906500000000, 0.0005570100000000 ] - [ -0.0000722400000000, 0.0002945600000000, -0.0005590300000000 ] - [ 0.0000437100000000, 0.0001739700000000, -0.0005488600000000 ] - [ -0.0000506800000000, -0.0009322500000000, -0.0006426100000000 ] - [ -0.0000293500000000, -0.0001295600000000, -0.0005372900000000 ] - [ -0.0000517300000000, 0.0000994200000000, 0.0005377600000000 ] - [ -0.0000132900000000, -0.0000408000000000, 0.0005442700000000 ] - [ 0.0000057200000000, -0.0000421900000000, -0.0006841300000000 ] - [ -0.0000514900000000, 0.0001082600000000, -0.0005507400000000 ] - [ 0.0000379400000000, -0.0000828700000000, -0.0005253900000000 ] - [ 0.0000690000000000, -0.0000911500000000, -0.0005305600000000 ] - [ 0.0000619700000000, 0.0012327800000000, -0.0003294300000000 ] - [ 0.0000905400000000, 0.0000985900000000, 0.0005356300000000 ] - [ -0.0002032500000000, 0.0000649100000000, 0.0003016300000000 ] - [ -0.0002734700000000, -0.0001212100000000, 0.0005204500000000 ] - [ 0.0000949100000000, -0.0002619100000000, 0.0005629300000000 ] - [ 0.0000465700000000, -0.0001153700000000, 0.0005562500000000 ] - [ 0.0000531200000000, -0.0007103200000000, -0.0004557400000000 ] - [ 0.0000674800000000, 0.0000851300000000, -0.0005567500000000 ] - [ -0.0000535200000000, -0.0000400300000000, -0.0005448500000000 ] - [ -0.0001822900000000, 0.0000738000000000, -0.0005484300000000 ] - [ 0.0000066000000000, 0.0001183200000000, 0.0006495500000000 ] - [ -0.0000409900000000, 0.0001239700000000, 0.0005365400000000 ] - [ -0.0000487100000000, 0.0001333000000000, -0.0005859000000000 ] - [ -0.0000669200000000, 0.0001348900000000, -0.0005758400000000 ] - [ 0.0001078900000000, -0.0002586200000000, -0.0004152500000000 ] - [ 0.0000612200000000, -0.0001138100000000, -0.0005599800000000 ] - [ -0.0001819200000000, 0.0000892100000000, 0.0005628000000000 ] - [ -0.0000911100000000, 0.0002858700000000, 0.0008070100000000 ] - [ -0.0000462000000000, 0.0010063400000000, 0.0014207300000000 ] - [ -0.0000285900000000, -0.0001265700000000, 0.0005817300000000 ] - [ -0.0010402800000000, -0.0009438400000000, 0.0005618600000000 ] - [ 0.0000349800000000, -0.0001551200000000, 0.0005481800000000 ] - [ 0.0000709700000000, 0.0002286900000000, -0.0003677700000000 ] - [ 0.0000468300000000, 0.0000850000000000, -0.0005457300000000 ] - [ -0.0000413600000000, -0.0000861400000000, -0.0005468800000000 ] - [ 0.0003270800000000, 0.0009750900000000, -0.0006706500000000 ] - [ 0.0000013300000000, 0.0008312600000000, 0.0004412600000000 ] - [ -0.0000359000000000, 0.0001341800000000, 0.0005425100000000 ] - [ -0.0002877400000000, 0.0000300100000000, -0.0001461900000000 ] - [ -0.0001911900000000, 0.0000758000000000, -0.0005567400000000 ] - [ -0.0009367700000000, 0.0039760600000000, -0.0014627600000000 ] - [ 0.0000905900000000, -0.0000992100000000, -0.0005356500000000 ] - [ 0.0000691900000000, 0.0000881200000000, 0.0005306300000000 ] - [ 0.0000728600000000, 0.0000581200000000, 0.0005183400000000 ] - [ 0.0001394200000000, 0.0001907800000000, 0.0007006800000000 ] - [ -0.0000506400000000, -0.0001073100000000, 0.0005503500000000 ] - [ -0.0004719400000000, -0.0001080300000000, -0.0001995200000000 ] - [ 0.0005773700000000, -0.0000915400000000, 0.0001012900000000 ] - [ 0.0001108400000000, 0.0030230100000000, 0.0003206800000000 ] - [ 0.0000325600000000, 0.0000489000000000, -0.0000121400000000 ] - [ -0.0006985200000000, 0.0067146500000000, 0.0017176400000000 ] - [ 0.0000398200000000, 0.0000021700000000, 0.0000011800000000 ] - [ 0.0001103400000000, 0.0030237500000000, -0.0003534700000000 ] - [ 0.0000079200000000, 0.0000488000000000, 0.0000100400000000 ] - [ 0.0000018300000000, 0.0000185700000000, 0.0000250800000000 ] - [ -0.0000484700000000, 0.0000259300000000, 0.0000235700000000 ] - [ 0.0000576200000000, -0.0005967100000000, -0.0000022500000000 ] - [ 0.0000469200000000, -0.0000805700000000, 0.0000197000000000 ] - [ -0.0000770500000000, -0.0000853200000000, -0.0003620300000000 ] - [ 0.0000348100000000, -0.0000007100000000, -0.0000001800000000 ] - [ -0.0000096400000000, -0.0005954200000000, 0.0000001200000000 ] - [ -0.0000012900000000, -0.0000816500000000, -0.0000196300000000 ] - [ -0.0001434600000000, -0.0000898400000000, 0.0003578900000000 ] - [ -0.0000529500000000, 0.0000002500000000, 0.0000006900000000 ] - [ -0.0002310800000000, 0.0009144400000000, -0.0002852700000000 ] - [ 0.0000161600000000, 0.0000644500000000, -0.0000113700000000 ] - [ 0.0000417600000000, 0.0000237100000000, -0.0000240900000000 ] - [ 0.0000699200000000, 0.0000191600000000, -0.0000285500000000 ] - [ -0.0000312500000000, 0.0000639600000000, 0.0000131300000000 ] - [ -0.0002830800000000, 0.0009146900000000, 0.0002867400000000 ] - [ -0.0007529400000000, 0.0072422500000000, -0.0019801800000000 ] - [ -0.0000529700000000, 0.0000000200000000, 0.0000010900000000 ] - [ -0.0001425700000000, -0.0013802800000000, 0.0002396800000000 ] - [ 0.0000156200000000, -0.0000586500000000, 0.0000121900000000 ] - [ 0.0006604100000000, -0.0000904000000000, -0.0001000400000000 ] - [ -0.0004381600000000, -0.0001075200000000, 0.0002039000000000 ] - [ -0.0000057000000000, -0.0000591400000000, -0.0000147700000000 ] - [ -0.0001776700000000, -0.0013827000000000, -0.0002429700000000 ] - [ -0.0042090300000000, -0.0383642200000000, 0.0004720900000000 ] - [ -0.0000040100000000, -0.0000574200000000, 0.0001493700000000 ] - [ 0.0000349900000000, -0.0022067800000000, -0.0001685000000000 ] - [ 0.0000014800000000, -0.0000039500000000, -0.0001513500000000 ] - [ 0.0053018500000000, 0.0041572900000000, -0.0014846300000000 ] - [ -0.0000916100000000, -0.0000098800000000, -0.0002785500000000 ] - [ -0.0000016200000000, -0.0000003500000000, 0.0001315600000000 ] - [ -0.0009775500000000, 0.0004681900000000, -0.0009854700000000 ] - [ 0.0000045700000000, 0.0002650700000000, 0.0001562900000000 ] - [ -0.0000042800000000, 0.0000041100000000, 0.0001514700000000 ] - [ 0.0000510000000000, 0.0014923800000000, -0.0001564800000000 ] - [ -0.0000052200000000, 0.0000567900000000, -0.0001492800000000 ] - [ -0.0002162600000000, 0.0000074200000000, -0.0004363300000000 ] - [ 0.0000089300000000, 0.0000027800000000, -0.0001913700000000 ] - [ -0.0001115300000000, -0.0000042400000000, 0.0000493900000000 ] - [ 0.0010670000000000, 0.0004690900000000, -0.0010580900000000 ] - [ -0.0000091400000000, -0.0000075300000000, 0.0001395500000000 ] - [ -0.0000124100000000, -0.0000032600000000, 0.0001630000000000 ] - [ -0.0000023000000000, -0.0004098100000000, -0.0001588100000000 ] - [ -0.0000060000000000, -0.0004193400000000, -0.0001454800000000 ] - [ 0.0000108200000000, 0.0000019900000000, -0.0001282700000000 ] - [ -0.0002140200000000, 0.0000059500000000, 0.0001307300000000 ] - [ 0.0010688200000000, 0.0004647600000000, 0.0013608600000000 ] - [ -0.0001090300000000, -0.0000052600000000, 0.0002738900000000 ] - [ 0.0000060200000000, 0.0003448700000000, 0.0001755500000000 ] - [ 0.0000070800000000, 0.0003540500000000, 0.0001274000000000 ] - [ -0.0000057200000000, 0.0000120100000000, -0.0001482400000000 ] - [ -0.0000057300000000, 0.0000079800000000, -0.0001531200000000 ] - [ -0.0000940600000000, -0.0000111000000000, -0.0000434700000000 ] - [ 0.0053620300000000, 0.0041865000000000, 0.0011865400000000 ] - [ -0.0009876500000000, 0.0004655300000000, 0.0013025600000000 ] - [ -0.0000028300000000, -0.0000018300000000, 0.0001859900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000624400000000, -0.0002364100000000, 0.0002901200000000 ] - [ 0.0000845600000000, -0.0001208900000000, 0.0005297000000000 ] - [ 0.0012250700000000, 0.0011381000000000, -0.0007026200000000 ] - [ 0.0001707300000000, 0.0000179400000000, -0.0003632000000000 ] - [ -0.0000332500000000, -0.0001639200000000, -0.0004239400000000 ] - [ -0.0000375200000000, -0.0001176000000000, -0.0005279200000000 ] - [ -0.0001817500000000, 0.0000383900000000, 0.0003444300000000 ] - [ -0.0011825700000000, 0.0004743400000000, 0.0001999800000000 ] - [ 0.0007413200000000, -0.0009686900000000, -0.0009411800000000 ] - [ -0.0000274800000000, 0.0000870800000000, -0.0005820400000000 ] - [ -0.0002429500000000, -0.0001943400000000, -0.0005660200000000 ] - [ -0.0000759200000000, -0.0002312900000000, -0.0009485200000000 ] - [ -0.0001691300000000, -0.0004615700000000, 0.0006361800000000 ] - [ 0.0000614800000000, 0.0000819400000000, 0.0005535100000000 ] - [ -0.0000482300000000, -0.0002718000000000, 0.0006229300000000 ] - [ 0.0001124500000000, -0.0002031800000000, 0.0005385600000000 ] - [ 0.0001633600000000, -0.0001293300000000, 0.0005729900000000 ] - [ -0.0000278000000000, -0.0001012500000000, 0.0005585600000000 ] - [ 0.0002059700000000, 0.0000830200000000, -0.0005591200000000 ] - [ 0.0000422100000000, 0.0001248300000000, -0.0005702400000000 ] - [ -0.0001050600000000, -0.0012063100000000, 0.0001164900000000 ] - [ -0.0000159000000000, -0.0001052100000000, -0.0005597100000000 ] - [ -0.0000301300000000, 0.0001055700000000, 0.0005881200000000 ] - [ 0.0000760100000000, 0.0000555500000000, 0.0005486400000000 ] - [ -0.0001864300000000, -0.0000552600000000, -0.0005221200000000 ] - [ -0.0000900400000000, 0.0001026100000000, -0.0005447300000000 ] - [ 0.0001900300000000, -0.0002094200000000, -0.0005563500000000 ] - [ 0.0000791900000000, -0.0002339300000000, -0.0005196400000000 ] - [ 0.0012027100000000, -0.0027522100000000, 0.0025775000000000 ] - [ 0.0000562900000000, 0.0001087000000000, 0.0005725600000000 ] - [ 0.0000345300000000, -0.0003704500000000, 0.0007304700000000 ] - [ -0.0000393600000000, -0.0001234200000000, 0.0006297800000000 ] - [ -0.0000760100000000, -0.0000555500000000, 0.0005486400000000 ] - [ 0.0000301300000000, -0.0001055700000000, 0.0005881200000000 ] - [ 0.0001050600000000, 0.0012063100000000, 0.0001164900000000 ] - [ 0.0000159000000000, 0.0001052100000000, -0.0005597100000000 ] - [ -0.0000422100000000, -0.0001248300000000, -0.0005702400000000 ] - [ -0.0002059700000000, -0.0000830200000000, -0.0005591200000000 ] - [ -0.0001633600000000, 0.0001293300000000, 0.0005729900000000 ] - [ 0.0000278000000000, 0.0001012500000000, 0.0005585600000000 ] - [ -0.0000791900000000, 0.0002339300000000, -0.0005196400000000 ] - [ -0.0001900300000000, 0.0002094200000000, -0.0005563500000000 ] - [ 0.0001864300000000, 0.0000552600000000, -0.0005221200000000 ] - [ 0.0000900400000000, -0.0001026100000000, -0.0005447300000000 ] - [ 0.0000393600000000, 0.0001234200000000, 0.0006297800000000 ] - [ -0.0000345300000000, 0.0003704500000000, 0.0007304700000000 ] - [ -0.0012027100000000, 0.0027522100000000, 0.0025775000000000 ] - [ -0.0000562900000000, -0.0001087000000000, 0.0005725600000000 ] - [ 0.0011825700000000, -0.0004743400000000, 0.0001999800000000 ] - [ 0.0001817500000000, -0.0000383900000000, 0.0003444300000000 ] - [ 0.0000332500000000, 0.0001639200000000, -0.0004239400000000 ] - [ 0.0000375200000000, 0.0001176000000000, -0.0005279200000000 ] - [ -0.0001707300000000, -0.0000179400000000, -0.0003632000000000 ] - [ -0.0012250700000000, -0.0011381000000000, -0.0007026200000000 ] - [ -0.0000624400000000, 0.0002364100000000, 0.0002901200000000 ] - [ -0.0000845600000000, 0.0001208900000000, 0.0005297000000000 ] - [ 0.0000759200000000, 0.0002312900000000, -0.0009485200000000 ] - [ 0.0002429500000000, 0.0001943400000000, -0.0005660200000000 ] - [ -0.0007413200000000, 0.0009686900000000, -0.0009411800000000 ] - [ 0.0000274800000000, -0.0000870800000000, -0.0005820400000000 ] - [ -0.0001124500000000, 0.0002031800000000, 0.0005385600000000 ] - [ 0.0000482300000000, 0.0002718000000000, 0.0006229300000000 ] - [ 0.0001691300000000, 0.0004615700000000, 0.0006361800000000 ] - [ -0.0000614800000000, -0.0000819400000000, 0.0005535100000000 ] - [ -0.0002210100000000, -0.0000014500000000, 0.0004659800000000 ] - [ 0.0005412000000000, -0.0001804600000000, 0.0004340700000000 ] - [ 0.0058916800000000, 0.0010380500000000, 0.0066730000000000 ] - [ 0.0003809300000000, -0.0000249500000000, 0.0000714200000000 ] - [ -0.0005691400000000, 0.0021100400000000, 0.0042140000000000 ] - [ 0.0000050100000000, 0.0000409100000000, 0.0000965300000000 ] - [ -0.0058916800000000, -0.0010380500000000, 0.0066730000000000 ] - [ -0.0003809300000000, 0.0000249500000000, 0.0000714200000000 ] - [ 0.0000991600000000, -0.0001014300000000, -0.0005516000000000 ] - [ -0.0000661000000000, -0.0000497600000000, -0.0003702400000000 ] - [ 0.0001136200000000, 0.0000157300000000, -0.0005844200000000 ] - [ -0.0000706700000000, 0.0000235900000000, -0.0000761200000000 ] - [ 0.0000914500000000, -0.0007192900000000, -0.0013596200000000 ] - [ 0.0000312500000000, -0.0000373000000000, -0.0000957300000000 ] - [ -0.0001136200000000, -0.0000157300000000, -0.0005844200000000 ] - [ 0.0000706700000000, -0.0000235900000000, -0.0000761200000000 ] - [ -0.0000914500000000, 0.0007192900000000, -0.0013596200000000 ] - [ -0.0000312500000000, 0.0000373000000000, -0.0000957300000000 ] - [ -0.0004582300000000, 0.0006187600000000, -0.0011132600000000 ] - [ 0.0001023100000000, 0.0000080000000000, -0.0000965700000000 ] - [ 0.0000661000000000, 0.0000497600000000, -0.0003702400000000 ] - [ -0.0000991600000000, 0.0001014300000000, -0.0005516000000000 ] - [ -0.0001023100000000, -0.0000080000000000, -0.0000965700000000 ] - [ 0.0004582300000000, -0.0006187600000000, -0.0011132600000000 ] - [ 0.0005691400000000, -0.0021100400000000, 0.0042140000000000 ] - [ -0.0000050100000000, -0.0000409100000000, 0.0000965300000000 ] - [ 0.0001040500000000, -0.0000695800000000, 0.0004479000000000 ] - [ -0.0000004700000000, -0.0000084400000000, 0.0001034000000000 ] - [ -0.0005412000000000, 0.0001804600000000, 0.0004340700000000 ] - [ 0.0002210100000000, 0.0000014500000000, 0.0004659800000000 ] - [ 0.0000004700000000, 0.0000084400000000, 0.0001034000000000 ] - [ -0.0001040500000000, 0.0000695800000000, 0.0004479000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0297853400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000179100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0087507000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000288600000000 ] - [ -0.0006976700000000, -0.0013275600000000, -0.0023826100000000 ] - [ 0.0000171000000000, -0.0001142700000000, -0.0003333200000000 ] - [ -0.0001159600000000, -0.0001079400000000, 0.0001798100000000 ] - [ 0.0007984200000000, -0.0012141300000000, 0.0008589600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006089700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002119600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002575300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001625800000000 ] - [ -0.0000130900000000, -0.0002810800000000, 0.0005515300000000 ] - [ -0.0000140500000000, -0.0000322600000000, -0.0000260700000000 ] - [ 0.0001096100000000, -0.0000293300000000, 0.0001819300000000 ] - [ -0.0009635200000000, -0.0011384300000000, 0.0008641500000000 ] - [ 0.0002691000000000, 0.0000115500000000, 0.0007868600000000 ] - [ -0.0002691000000000, -0.0000115500000000, 0.0007868600000000 ] - [ 0.0008525900000000, 0.0000069400000000, -0.0003698300000000 ] - [ -0.0008525900000000, -0.0000069400000000, -0.0003698300000000 ] - [ 0.0000140500000000, 0.0000322600000000, -0.0000260700000000 ] - [ 0.0000130900000000, 0.0002810800000000, 0.0005515300000000 ] - [ 0.0009635200000000, 0.0011384300000000, 0.0008641500000000 ] - [ -0.0001096100000000, 0.0000293300000000, 0.0001819300000000 ] - [ 0.0000637200000000, -0.0000259500000000, -0.0000983600000000 ] - [ -0.0000637200000000, 0.0000259500000000, -0.0000983600000000 ] - [ -0.0000757500000000, -0.0000010000000000, -0.0001122000000000 ] - [ 0.0000757500000000, 0.0000010000000000, -0.0001122000000000 ] - [ -0.0000171000000000, 0.0001142700000000, -0.0003333200000000 ] - [ 0.0006976700000000, 0.0013275600000000, -0.0023826100000000 ] - [ -0.0007984200000000, 0.0012141300000000, 0.0008589600000000 ] - [ 0.0001159600000000, 0.0001079400000000, 0.0001798100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000384500000000, 0.0000215600000000, 0.0008022800000000 ] - [ 0.0000144900000000, -0.0000929200000000, 0.0005617400000000 ] - [ -0.0011569600000000, -0.0009132500000000, -0.0003843700000000 ] - [ -0.0000758700000000, 0.0001948300000000, -0.0007247500000000 ] - [ -0.0000679100000000, -0.0000501300000000, -0.0006691100000000 ] - [ -0.0000615600000000, -0.0000963400000000, -0.0005626100000000 ] - [ 0.0000867800000000, 0.0001740800000000, 0.0007441000000000 ] - [ 0.0010617600000000, -0.0002580500000000, 0.0008853600000000 ] - [ -0.0008444800000000, 0.0012013500000000, -0.0001462900000000 ] - [ -0.0000925400000000, 0.0001368200000000, -0.0005315800000000 ] - [ 0.0003388000000000, -0.0000164700000000, -0.0005206000000000 ] - [ 0.0001883800000000, 0.0000113000000000, -0.0001584800000000 ] - [ 0.0002658700000000, 0.0006716600000000, 0.0004553800000000 ] - [ 0.0000583400000000, 0.0001414900000000, 0.0005605100000000 ] - [ -0.0000725300000000, 0.0000502400000000, 0.0004901600000000 ] - [ -0.0002188300000000, -0.0000122300000000, 0.0005594900000000 ] - [ -0.0000579000000000, -0.0000865200000000, 0.0005263200000000 ] - [ 0.0001278200000000, -0.0001127700000000, 0.0005331100000000 ] - [ -0.0000962500000000, 0.0001350200000000, -0.0005405300000000 ] - [ 0.0000598300000000, 0.0000901100000000, -0.0005230700000000 ] - [ -0.0000053000000000, 0.0010035200000000, -0.0012221300000000 ] - [ -0.0000841800000000, -0.0001087600000000, -0.0005310700000000 ] - [ -0.0000719900000000, 0.0001096900000000, 0.0005064200000000 ] - [ -0.0001827600000000, 0.0001624500000000, 0.0005516800000000 ] - [ 0.0000891600000000, 0.0002688300000000, -0.0005681100000000 ] - [ -0.0000297900000000, 0.0001209800000000, -0.0005685800000000 ] - [ -0.0000848800000000, -0.0000060700000000, -0.0005405000000000 ] - [ 0.0000413500000000, 0.0000121800000000, -0.0005931400000000 ] - [ -0.0011224300000000, 0.0029845100000000, -0.0014960300000000 ] - [ 0.0000638600000000, 0.0001152100000000, 0.0005421900000000 ] - [ -0.0001474600000000, 0.0001512100000000, 0.0003778500000000 ] - [ -0.0000551600000000, -0.0000878400000000, 0.0004579300000000 ] - [ 0.0001827600000000, -0.0001624500000000, 0.0005516800000000 ] - [ 0.0000719900000000, -0.0001096900000000, 0.0005064200000000 ] - [ 0.0000053000000000, -0.0010035200000000, -0.0012221300000000 ] - [ 0.0000841800000000, 0.0001087600000000, -0.0005310700000000 ] - [ -0.0000598300000000, -0.0000901100000000, -0.0005230700000000 ] - [ 0.0000962500000000, -0.0001350200000000, -0.0005405300000000 ] - [ 0.0000579000000000, 0.0000865200000000, 0.0005263200000000 ] - [ -0.0001278200000000, 0.0001127700000000, 0.0005331100000000 ] - [ -0.0000413500000000, -0.0000121800000000, -0.0005931400000000 ] - [ 0.0000848800000000, 0.0000060700000000, -0.0005405000000000 ] - [ -0.0000891600000000, -0.0002688300000000, -0.0005681100000000 ] - [ 0.0000297900000000, -0.0001209800000000, -0.0005685800000000 ] - [ 0.0000551600000000, 0.0000878400000000, 0.0004579300000000 ] - [ 0.0001474600000000, -0.0001512100000000, 0.0003778500000000 ] - [ 0.0011224300000000, -0.0029845100000000, -0.0014960300000000 ] - [ -0.0000638600000000, -0.0001152100000000, 0.0005421900000000 ] - [ -0.0010617600000000, 0.0002580500000000, 0.0008853600000000 ] - [ -0.0000867800000000, -0.0001740800000000, 0.0007441000000000 ] - [ 0.0000679100000000, 0.0000501300000000, -0.0006691100000000 ] - [ 0.0000615600000000, 0.0000963400000000, -0.0005626100000000 ] - [ 0.0000758700000000, -0.0001948300000000, -0.0007247500000000 ] - [ 0.0011569600000000, 0.0009132500000000, -0.0003843700000000 ] - [ -0.0000384500000000, -0.0000215600000000, 0.0008022800000000 ] - [ -0.0000144900000000, 0.0000929200000000, 0.0005617400000000 ] - [ -0.0001883800000000, -0.0000113000000000, -0.0001584800000000 ] - [ -0.0003388000000000, 0.0000164700000000, -0.0005206000000000 ] - [ 0.0008444800000000, -0.0012013500000000, -0.0001462900000000 ] - [ 0.0000925400000000, -0.0001368200000000, -0.0005315800000000 ] - [ 0.0002188300000000, 0.0000122300000000, 0.0005594900000000 ] - [ 0.0000725300000000, -0.0000502400000000, 0.0004901600000000 ] - [ -0.0002658700000000, -0.0006716600000000, 0.0004553800000000 ] - [ -0.0000583400000000, -0.0001414900000000, 0.0005605100000000 ] - [ 0.0002386200000000, 0.0000022700000000, -0.0004673800000000 ] - [ -0.0005614900000000, 0.0001826200000000, -0.0004340800000000 ] - [ -0.0056634400000000, -0.0010194400000000, -0.0064770400000000 ] - [ -0.0003981900000000, 0.0000252700000000, -0.0000736500000000 ] - [ 0.0005427200000000, -0.0022284000000000, -0.0042381400000000 ] - [ 0.0000286900000000, -0.0000388400000000, -0.0000938400000000 ] - [ 0.0056634400000000, 0.0010194400000000, -0.0064770400000000 ] - [ 0.0003981900000000, -0.0000252700000000, -0.0000736500000000 ] - [ -0.0000980900000000, 0.0001006000000000, 0.0005520500000000 ] - [ 0.0000335600000000, 0.0000487500000000, 0.0003721900000000 ] - [ -0.0001128100000000, -0.0000178200000000, 0.0005822800000000 ] - [ 0.0000644200000000, -0.0000224400000000, 0.0000771500000000 ] - [ -0.0001039700000000, 0.0007111800000000, 0.0013510800000000 ] - [ -0.0000001400000000, 0.0000368500000000, 0.0000958700000000 ] - [ 0.0001128100000000, 0.0000178200000000, 0.0005822800000000 ] - [ -0.0000644200000000, 0.0000224400000000, 0.0000771500000000 ] - [ 0.0001039700000000, -0.0007111800000000, 0.0013510800000000 ] - [ 0.0000001400000000, -0.0000368500000000, 0.0000958700000000 ] - [ 0.0004664300000000, -0.0006280700000000, 0.0011213000000000 ] - [ -0.0001186700000000, -0.0000069700000000, 0.0000981000000000 ] - [ -0.0000335600000000, -0.0000487500000000, 0.0003721900000000 ] - [ 0.0000980900000000, -0.0001006000000000, 0.0005520500000000 ] - [ 0.0001186700000000, 0.0000069700000000, 0.0000981000000000 ] - [ -0.0004664300000000, 0.0006280700000000, 0.0011213000000000 ] - [ -0.0005427200000000, 0.0022284000000000, -0.0042381400000000 ] - [ -0.0000286900000000, 0.0000388400000000, -0.0000938400000000 ] - [ -0.0001098700000000, 0.0000674100000000, -0.0004450100000000 ] - [ -0.0000132000000000, 0.0000086900000000, -0.0001046200000000 ] - [ 0.0005614900000000, -0.0001826200000000, -0.0004340800000000 ] - [ -0.0002386200000000, -0.0000022700000000, -0.0004673800000000 ] - [ 0.0000132000000000, -0.0000086900000000, -0.0001046200000000 ] - [ 0.0001098700000000, -0.0000674100000000, -0.0004450100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0296207900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003166400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089271400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002706900000000 ] - [ 0.0007145300000000, 0.0013487700000000, 0.0020691300000000 ] - [ -0.0000166200000000, 0.0001141100000000, 0.0000228900000000 ] - [ 0.0001160300000000, 0.0001083500000000, 0.0001287200000000 ] - [ -0.0007870900000000, 0.0012092200000000, -0.0005616100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003002300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000878600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005585700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001321000000000 ] - [ 0.0000091900000000, 0.0002860300000000, -0.0008513700000000 ] - [ 0.0000143200000000, 0.0000338300000000, -0.0002872400000000 ] - [ -0.0001110000000000, 0.0000304200000000, 0.0001322700000000 ] - [ 0.0009678500000000, 0.0011514800000000, -0.0005570900000000 ] - [ -0.0002716700000000, -0.0000155700000000, -0.0004884200000000 ] - [ 0.0002716700000000, 0.0000155700000000, -0.0004884200000000 ] - [ -0.0008553300000000, -0.0000020400000000, 0.0000746900000000 ] - [ 0.0008553300000000, 0.0000020400000000, 0.0000746900000000 ] - [ -0.0000143200000000, -0.0000338300000000, -0.0002872400000000 ] - [ -0.0000091900000000, -0.0002860300000000, -0.0008513700000000 ] - [ -0.0009678500000000, -0.0011514800000000, -0.0005570900000000 ] - [ 0.0001110000000000, -0.0000304200000000, 0.0001322700000000 ] - [ -0.0000618600000000, 0.0000213700000000, 0.0004000500000000 ] - [ 0.0000618600000000, -0.0000213700000000, 0.0004000500000000 ] - [ 0.0000768800000000, 0.0000043800000000, -0.0001901500000000 ] - [ -0.0000768800000000, -0.0000043800000000, -0.0001901500000000 ] - [ 0.0000166200000000, -0.0001141100000000, 0.0000228900000000 ] - [ -0.0007145300000000, -0.0013487700000000, 0.0020691300000000 ] - [ 0.0007870900000000, -0.0012092200000000, -0.0005616100000000 ] - [ -0.0001160300000000, -0.0001083500000000, 0.0001287200000000 ]