# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4e237b6-2ede-4467-9a2e-27656b802e79/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 Cs4PbBr6 / R-3c (167) / materials id 23436](https://mdr.nims.go.jp/datasets/42f9578b-2f52-4f61-961d-39393b5380b1) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.787839300000007, 3.918960846666662, 5.711860866666661 ] # a - [ -6.787839299999993, 3.918960846666662, 5.711860866666661 ] # b - [ 0.000000000000007, -7.837921693333336, 5.711860866666661 ] # c points: - symbol: Br # 1 coordinates: [ 0.937376040000000, 0.295669470000001, 0.072742080000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.072742080000000, 0.937376020000001, 0.295669490000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.295669490000000, 0.072742060000001, 0.937376040000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.562623970000000, 0.427257940000001, 0.204330520000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.204330520000000, 0.562623980000001, 0.427257930000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.427257930000000, 0.204330530000001, 0.562623970000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.062623960000000, 0.704330530000002, 0.927257920000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.927257920000000, 0.062623980000002, 0.704330510000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.704330510000000, 0.927257940000002, 0.062623960000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.437376030000000, 0.572742060000002, 0.795669480000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.572742070000000, 0.795669470000002, 0.437376030000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.795669480000000, 0.437376020000002, 0.572742070000000 ] mass: 79.904000 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.250000000000001, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.750000000000002, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.872936930000002, 0.627063060000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.627063060000000, 0.249999990000002, 0.872936940000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.872936940000000, 0.627063050000002, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.127063070000001, 0.372936940000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.372936940000000, 0.750000010000001, 0.127063060000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.127063060000000, 0.372936950000001, 0.750000000000000 ] mass: 132.905452 - symbol: Pb # 21 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.073661142802836, 0.042528280630420, 0.058358097494742 ] # a* - [ -0.073661142802836, 0.042528280630420, 0.058358097494742 ] # b* - [ -0.000000000000000, -0.085056561260839, 0.058358097494742 ] # c*unit_cell: lattice: - [ 13.575678600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.787839300000000, 11.756882539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.135582599999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.502113510000000, 0.362520450000000, 0.435262530000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.637479550000000, 0.139593040000000, 0.435262530000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.860406960000000, 0.497886490000000, 0.435262530000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.164553160000000, 0.193740290000000, 0.398070810000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.806259710000000, 0.970812880000000, 0.398070810000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.029187120000000, 0.835446840000000, 0.398070810000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.497886490000000, 0.637479550000000, 0.564737470000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.362520450000000, 0.860406960000000, 0.564737470000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.139593040000000, 0.502113510000000, 0.564737470000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.835446840000000, 0.806259710000000, 0.601929190000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.970812880000000, 0.164553160000000, 0.601929190000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.193740290000000, 0.029187120000000, 0.601929190000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.168780170000000, 0.695853790000000, 0.768595860000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.304146210000000, 0.472926380000000, 0.768595860000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 15 coordinates: [ 0.527073620000000, 0.831219830000000, 0.768595860000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 16 coordinates: [ 0.831219830000000, 0.527073620000000, 0.731404140000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 17 coordinates: [ 0.472926380000000, 0.304146210000000, 0.731404140000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 18 coordinates: [ 0.695853790000000, 0.168780170000000, 0.731404140000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 19 coordinates: [ 0.164553160000000, 0.970812880000000, 0.898070810000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 20 coordinates: [ 0.029187120000000, 0.193740290000000, 0.898070810000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 21 coordinates: [ 0.806259710000000, 0.835446840000000, 0.898070810000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 22 coordinates: [ 0.502113510000000, 0.139593040000000, 0.935262530000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 23 coordinates: [ 0.637479550000000, 0.497886490000000, 0.935262530000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 24 coordinates: [ 0.860406960000000, 0.362520450000000, 0.935262530000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 25 coordinates: [ 0.835446840000000, 0.029187120000000, 0.101929190000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 26 coordinates: [ 0.970812880000000, 0.806259710000000, 0.101929190000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 27 coordinates: [ 0.193740290000000, 0.164553160000000, 0.101929190000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 28 coordinates: [ 0.497886490000000, 0.860406960000000, 0.064737470000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 29 coordinates: [ 0.139593040000000, 0.637479550000000, 0.064737470000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 30 coordinates: [ 0.362520450000000, 0.502113510000000, 0.064737470000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 31 coordinates: [ 0.831219830000000, 0.304146210000000, 0.231404140000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 32 coordinates: [ 0.695853790000000, 0.527073620000000, 0.231404140000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 33 coordinates: [ 0.472926380000000, 0.168780170000000, 0.231404140000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 34 coordinates: [ 0.168780170000000, 0.472926380000000, 0.268595860000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 35 coordinates: [ 0.304146210000000, 0.831219830000000, 0.268595860000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 36 coordinates: [ 0.527073620000000, 0.695853790000000, 0.268595860000000 ] mass: 79.904000 reduced_to: 12 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.666666670000000, 0.956270270000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.043729730000000, 0.710396390000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.289603610000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.333333330000000, 0.043729730000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.956270270000000, 0.289603610000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.710396390000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 47 coordinates: [ 0.333333330000000, 0.289603610000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 48 coordinates: [ 0.710396390000000, 0.043729730000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 49 coordinates: [ 0.956270270000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 50 coordinates: [ 0.000000000000000, 0.377063060000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 51 coordinates: [ 0.622936940000000, 0.622936940000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 52 coordinates: [ 0.377063060000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.622936940000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 56 coordinates: [ 0.377063060000000, 0.377063060000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 57 coordinates: [ 0.622936940000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 58 coordinates: [ 0.666666670000000, 0.710396390000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 59 coordinates: [ 0.289603610000000, 0.956270270000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 60 coordinates: [ 0.043729730000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 44 - symbol: Pb # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 62 - symbol: Pb # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 64 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 62 - symbol: Pb # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 62supercell: lattice: - [ 13.575678600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.787839300000000, 11.756882539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.135582599999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.502113510000000, 0.362520450000000, 0.435262530000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.637479550000000, 0.139593040000000, 0.435262530000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.860406960000000, 0.497886490000000, 0.435262530000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.164553160000000, 0.193740290000000, 0.398070810000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.806259710000000, 0.970812880000000, 0.398070810000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.029187120000000, 0.835446840000000, 0.398070810000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.497886490000000, 0.637479550000000, 0.564737470000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.362520450000000, 0.860406960000000, 0.564737470000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.139593040000000, 0.502113510000000, 0.564737470000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.835446840000000, 0.806259710000000, 0.601929190000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.970812880000000, 0.164553160000000, 0.601929190000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.193740290000000, 0.029187120000000, 0.601929190000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.168780170000000, 0.695853790000000, 0.768595860000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.304146210000000, 0.472926380000000, 0.768595860000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 15 coordinates: [ 0.527073620000000, 0.831219830000000, 0.768595860000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 16 coordinates: [ 0.831219830000000, 0.527073620000000, 0.731404140000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 17 coordinates: [ 0.472926380000000, 0.304146210000000, 0.731404140000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 18 coordinates: [ 0.695853790000000, 0.168780170000000, 0.731404140000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 19 coordinates: [ 0.164553160000000, 0.970812880000000, 0.898070810000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 20 coordinates: [ 0.029187120000000, 0.193740290000000, 0.898070810000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 21 coordinates: [ 0.806259710000000, 0.835446840000000, 0.898070810000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 22 coordinates: [ 0.502113510000000, 0.139593040000000, 0.935262530000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 23 coordinates: [ 0.637479550000000, 0.497886490000000, 0.935262530000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 24 coordinates: [ 0.860406960000000, 0.362520450000000, 0.935262530000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 25 coordinates: [ 0.835446840000000, 0.029187120000000, 0.101929190000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 26 coordinates: [ 0.970812880000000, 0.806259710000000, 0.101929190000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 27 coordinates: [ 0.193740290000000, 0.164553160000000, 0.101929190000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 28 coordinates: [ 0.497886490000000, 0.860406960000000, 0.064737470000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 29 coordinates: [ 0.139593040000000, 0.637479550000000, 0.064737470000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 30 coordinates: [ 0.362520450000000, 0.502113510000000, 0.064737470000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 31 coordinates: [ 0.831219830000000, 0.304146210000000, 0.231404140000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 32 coordinates: [ 0.695853790000000, 0.527073620000000, 0.231404140000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 33 coordinates: [ 0.472926380000000, 0.168780170000000, 0.231404140000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 34 coordinates: [ 0.168780170000000, 0.472926380000000, 0.268595860000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 35 coordinates: [ 0.304146210000000, 0.831219830000000, 0.268595860000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 36 coordinates: [ 0.527073620000000, 0.695853790000000, 0.268595860000000 ] mass: 79.904000 reduced_to: 12 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.666666670000000, 0.956270270000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.043729730000000, 0.710396390000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.289603610000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.333333330000000, 0.043729730000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.956270270000000, 0.289603610000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.710396390000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 47 coordinates: [ 0.333333330000000, 0.289603610000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 48 coordinates: [ 0.710396390000000, 0.043729730000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 49 coordinates: [ 0.956270270000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 50 coordinates: [ 0.000000000000000, 0.377063060000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 51 coordinates: [ 0.622936940000000, 0.622936940000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 52 coordinates: [ 0.377063060000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 44 - symbol: Cs # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.622936940000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 56 coordinates: [ 0.377063060000000, 0.377063060000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 57 coordinates: [ 0.622936940000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 58 coordinates: [ 0.666666670000000, 0.710396390000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 59 coordinates: [ 0.289603610000000, 0.956270270000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 60 coordinates: [ 0.043729730000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 44 - symbol: Pb # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 62 - symbol: Pb # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 64 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 62 - symbol: Pb # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 62displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0243219300000000, 0.0008282500000000, 0.0050951500000000 ] - [ 0.0005112300000000, -0.0012026600000000, 0.0006819100000000 ] - [ 0.0011596300000000, 0.0008324300000000, 0.0005262500000000 ] - [ 0.0021838200000000, 0.0019416300000000, 0.0000921300000000 ] - [ 0.0005331700000000, -0.0000619200000000, 0.0002574100000000 ] - [ -0.0000821900000000, 0.0004568200000000, 0.0002282200000000 ] - [ 0.0005052300000000, -0.0009282600000000, -0.0006525600000000 ] - [ 0.0000802900000000, -0.0001951700000000, 0.0000942800000000 ] - [ 0.0004548400000000, -0.0000188000000000, 0.0001211500000000 ] - [ 0.0001545600000000, 0.0003397600000000, -0.0002398000000000 ] - [ 0.0003589100000000, 0.0000609200000000, 0.0000102600000000 ] - [ 0.0000353300000000, 0.0004933300000000, -0.0001413200000000 ] - [ 0.0003235100000000, 0.0000545500000000, -0.0001498700000000 ] - [ -0.0000190300000000, -0.0001959100000000, -0.0002944200000000 ] - [ 0.0000271900000000, -0.0002365700000000, -0.0000872800000000 ] - [ -0.0000944900000000, 0.0002258700000000, 0.0001475300000000 ] - [ -0.0005342100000000, -0.0000839900000000, -0.0003835700000000 ] - [ 0.0001889000000000, -0.0001494200000000, 0.0002337800000000 ] - [ 0.0000298600000000, -0.0000560700000000, -0.0001482800000000 ] - [ 0.0001214400000000, 0.0000208400000000, -0.0001700000000000 ] - [ -0.0000288400000000, 0.0000660200000000, -0.0001013400000000 ] - [ 0.0000137500000000, -0.0000322900000000, -0.0002181200000000 ] - [ -0.0001292400000000, -0.0000162100000000, -0.0002217500000000 ] - [ -0.0001457700000000, 0.0000745200000000, -0.0003562800000000 ] - [ 0.0003213700000000, -0.0001424000000000, -0.0001905500000000 ] - [ -0.0001075500000000, 0.0001579400000000, -0.0000655300000000 ] - [ 0.0001267500000000, 0.0001141800000000, 0.0001917700000000 ] - [ -0.0000978200000000, -0.0001617600000000, 0.0000141300000000 ] - [ 0.0002504400000000, 0.0000418900000000, 0.0000248300000000 ] - [ 0.0001794300000000, -0.0000827400000000, 0.0002755400000000 ] - [ 0.0052589000000000, -0.0008084600000000, -0.0039607600000000 ] - [ -0.0010397800000000, 0.0012600900000000, -0.0007022500000000 ] - [ -0.0017644500000000, -0.0008416300000000, -0.0005115900000000 ] - [ 0.0006965200000000, 0.0000301900000000, 0.0002698900000000 ] - [ -0.0000116700000000, -0.0001507700000000, 0.0002033600000000 ] - [ 0.0000320800000000, -0.0002852200000000, 0.0004342600000000 ] - [ -0.0001680100000000, -0.0001919800000000, -0.0003583600000000 ] - [ -0.0000575800000000, -0.0000545100000000, 0.0002395600000000 ] - [ -0.0021155000000000, 0.0006914000000000, 0.0014331000000000 ] - [ 0.0005703900000000, -0.0021708500000000, 0.0014088100000000 ] - [ 0.0019181100000000, 0.0015917100000000, 0.0014031600000000 ] - [ 0.0027985400000000, -0.0009545900000000, -0.0018953400000000 ] - [ -0.0017802900000000, 0.0020277900000000, -0.0021040700000000 ] - [ -0.0001408300000000, -0.0003074200000000, -0.0019846100000000 ] - [ 0.0044555900000000, -0.0005169400000000, 0.0027413400000000 ] - [ 0.0003676000000000, -0.0000305900000000, 0.0001506400000000 ] - [ 0.0007634100000000, 0.0017738900000000, -0.0014834600000000 ] - [ -0.0019443100000000, -0.0002144600000000, -0.0014842700000000 ] - [ 0.0012020100000000, -0.0015881200000000, -0.0015056500000000 ] - [ -0.0015652900000000, 0.0022284600000000, 0.0001068100000000 ] - [ -0.0011047200000000, -0.0022705300000000, 0.0002475600000000 ] - [ 0.0027367200000000, 0.0000646000000000, 0.0001139300000000 ] - [ -0.0000417700000000, 0.0000429300000000, 0.0007277400000000 ] - [ -0.0004864900000000, 0.0004109600000000, 0.0003220000000000 ] - [ 0.0010502600000000, -0.0029399100000000, 0.0001064200000000 ] - [ 0.0022706900000000, 0.0023149200000000, 0.0003882200000000 ] - [ -0.0026624900000000, 0.0007687700000000, 0.0000870000000000 ] - [ -0.0005610700000000, -0.0018544700000000, 0.0016665400000000 ] - [ 0.0020020600000000, 0.0003759900000000, 0.0016884500000000 ] - [ -0.0017654000000000, 0.0014307000000000, 0.0019533200000000 ] - [ -0.0006273200000000, -0.0012181000000000, 0.0003735500000000 ] - [ 0.0106147900000000, -0.0011072500000000, -0.0052835100000000 ] - [ 0.0004202900000000, 0.0000176400000000, 0.0002028900000000 ] - [ -0.0007121500000000, 0.0002959900000000, 0.0004213200000000 ] - [ -0.0003578000000000, 0.0001444800000000, -0.0001972000000000 ] - [ -0.0002495700000000, -0.0001095000000000, 0.0002075700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0239564600000000, -0.0006103800000000, -0.0049998500000000 ] - [ -0.0006573000000000, 0.0012390800000000, -0.0007982800000000 ] - [ -0.0011036200000000, -0.0009772400000000, -0.0006444500000000 ] - [ -0.0023628600000000, -0.0019561300000000, -0.0000827000000000 ] - [ -0.0004684800000000, -0.0000805100000000, -0.0002436500000000 ] - [ 0.0001713300000000, -0.0003316500000000, -0.0002158600000000 ] - [ -0.0006136400000000, 0.0008191300000000, 0.0007733800000000 ] - [ 0.0000713400000000, 0.0001546400000000, 0.0000246200000000 ] - [ -0.0004939100000000, 0.0001727700000000, 0.0000004300000000 ] - [ -0.0000035000000000, -0.0003543000000000, 0.0002263500000000 ] - [ -0.0004462800000000, -0.0001890800000000, -0.0000230400000000 ] - [ -0.0000940900000000, -0.0003540900000000, 0.0001284800000000 ] - [ -0.0002543100000000, 0.0001220600000000, 0.0002771400000000 ] - [ -0.0001669600000000, 0.0001678800000000, 0.0004238200000000 ] - [ 0.0000938800000000, 0.0000924900000000, 0.0002167700000000 ] - [ -0.0000918200000000, -0.0001980400000000, -0.0002764800000000 ] - [ 0.0006023400000000, -0.0000926300000000, 0.0002512600000000 ] - [ -0.0000676000000000, 0.0002936700000000, -0.0003647300000000 ] - [ -0.0000938800000000, -0.0000823900000000, 0.0001603800000000 ] - [ 0.0000316800000000, -0.0000074600000000, 0.0001818600000000 ] - [ -0.0000568100000000, 0.0000580900000000, 0.0001133100000000 ] - [ 0.0001387200000000, 0.0000760600000000, 0.0000972400000000 ] - [ 0.0000918900000000, -0.0001397900000000, 0.0000994300000000 ] - [ 0.0000327500000000, 0.0000362700000000, 0.0002347000000000 ] - [ -0.0002554700000000, 0.0002799500000000, 0.0001781300000000 ] - [ -0.0000438900000000, -0.0001725000000000, 0.0000538500000000 ] - [ -0.0000396200000000, -0.0002396800000000, -0.0002046500000000 ] - [ -0.0000542500000000, 0.0001155600000000, 0.0001084600000000 ] - [ -0.0001364900000000, -0.0001517600000000, 0.0000951000000000 ] - [ -0.0001405200000000, 0.0002396700000000, -0.0001539600000000 ] - [ -0.0052839800000000, 0.0006268700000000, 0.0038057400000000 ] - [ 0.0012178000000000, -0.0012222000000000, 0.0005781200000000 ] - [ 0.0016324400000000, 0.0009831800000000, 0.0003889600000000 ] - [ -0.0005095300000000, -0.0000597200000000, -0.0001412000000000 ] - [ -0.0001081000000000, 0.0000073400000000, -0.0000723500000000 ] - [ -0.0000968800000000, 0.0004622100000000, -0.0003053400000000 ] - [ 0.0001649500000000, 0.0001883200000000, 0.0003592000000000 ] - [ 0.0000611500000000, 0.0000608300000000, -0.0002400800000000 ] - [ -0.0017516300000000, -0.0000779800000000, 0.0017417400000000 ] - [ 0.0008367100000000, -0.0014851300000000, 0.0017663000000000 ] - [ 0.0004908200000000, 0.0014479000000000, 0.0018256000000000 ] - [ 0.0010669200000000, 0.0003366400000000, -0.0012808300000000 ] - [ 0.0003764200000000, 0.0016282200000000, -0.0010737600000000 ] - [ -0.0023292300000000, -0.0027281000000000, -0.0011905000000000 ] - [ -0.0043660700000000, 0.0004978200000000, -0.0037464000000000 ] - [ -0.0003626900000000, 0.0000335500000000, -0.0012778900000000 ] - [ 0.0006432400000000, 0.0018843600000000, -0.0016911900000000 ] - [ -0.0019226200000000, -0.0003954200000000, -0.0016908900000000 ] - [ 0.0012642900000000, -0.0014563000000000, -0.0016695900000000 ] - [ -0.0010588900000000, 0.0023183900000000, -0.0001062100000000 ] - [ -0.0015209600000000, -0.0022778000000000, -0.0002459800000000 ] - [ 0.0025149000000000, -0.0000655300000000, -0.0001125900000000 ] - [ 0.0000415000000000, -0.0000468800000000, 0.0004026800000000 ] - [ 0.0004916100000000, -0.0004112000000000, 0.0008049400000000 ] - [ 0.0015775600000000, -0.0016098400000000, -0.0001073600000000 ] - [ 0.0003370700000000, 0.0022369100000000, -0.0004295700000000 ] - [ -0.0025855100000000, -0.0007664600000000, -0.0000880700000000 ] - [ -0.0008455000000000, -0.0018029300000000, 0.0015089500000000 ] - [ 0.0018669000000000, 0.0002336900000000, 0.0014872500000000 ] - [ -0.0007006100000000, 0.0016136500000000, 0.0012252900000000 ] - [ 0.0006257000000000, 0.0012255300000000, -0.0003775400000000 ] - [ -0.0102161300000000, 0.0010431900000000, 0.0050416100000000 ] - [ -0.0004194000000000, -0.0000144500000000, -0.0001034100000000 ] - [ 0.0007118200000000, -0.0003007000000000, -0.0005152300000000 ] - [ 0.0003608900000000, -0.0001480100000000, 0.0000993800000000 ] - [ 0.0002499500000000, 0.0001103800000000, -0.0002068700000000 ]- atom: 1 displacement: [ -0.0050000000003868, 0.0086602540376211, 0.0000000000000000 ] forces: - [ 0.0126280000000000, -0.0088933400000000, -0.0029650300000000 ] - [ -0.0012714700000000, 0.0006279500000000, -0.0000364000000000 ] - [ 0.0000919500000000, -0.0010036900000000, -0.0008986300000000 ] - [ -0.0001462500000000, -0.0005838900000000, -0.0000507300000000 ] - [ -0.0002255900000000, 0.0004905400000000, -0.0000873600000000 ] - [ 0.0006132600000000, 0.0002457200000000, -0.0000712000000000 ] - [ -0.0010966500000000, 0.0007968800000000, 0.0011233400000000 ] - [ -0.0001198400000000, 0.0004139300000000, -0.0001966100000000 ] - [ -0.0002980400000000, 0.0000646400000000, 0.0000416800000000 ] - [ 0.0002162200000000, 0.0002188700000000, 0.0002190900000000 ] - [ -0.0002260500000000, -0.0001121700000000, -0.0000466900000000 ] - [ 0.0002599200000000, 0.0000245400000000, -0.0001101100000000 ] - [ -0.0002937100000000, 0.0001515900000000, 0.0002989900000000 ] - [ -0.0001504300000000, 0.0000464300000000, 0.0002444600000000 ] - [ 0.0000550100000000, 0.0000787400000000, 0.0001965000000000 ] - [ -0.0000762700000000, -0.0002079400000000, -0.0001892200000000 ] - [ 0.0003144600000000, -0.0001968200000000, 0.0000257300000000 ] - [ -0.0000134600000000, 0.0001797700000000, -0.0002300500000000 ] - [ -0.0000523900000000, -0.0000619800000000, 0.0000859400000000 ] - [ 0.0000502700000000, 0.0000082900000000, 0.0000979400000000 ] - [ -0.0000307400000000, 0.0000955400000000, 0.0000730500000000 ] - [ 0.0000940700000000, 0.0000304500000000, 0.0000467200000000 ] - [ 0.0000611700000000, -0.0001597700000000, 0.0000135100000000 ] - [ -0.0000285300000000, 0.0000300800000000, 0.0001028500000000 ] - [ -0.0001417400000000, 0.0002216900000000, 0.0001239100000000 ] - [ -0.0000371900000000, -0.0000225500000000, 0.0000074800000000 ] - [ 0.0000176200000000, -0.0001874200000000, -0.0001051600000000 ] - [ -0.0000931700000000, 0.0001137000000000, 0.0000893100000000 ] - [ -0.0001241500000000, -0.0001063100000000, 0.0000224100000000 ] - [ -0.0001141500000000, 0.0001849400000000, -0.0000352300000000 ] - [ -0.0032917600000000, 0.0003827700000000, 0.0023464700000000 ] - [ 0.0014537200000000, -0.0011588100000000, -0.0001686300000000 ] - [ 0.0002792500000000, 0.0004691300000000, 0.0007557900000000 ] - [ -0.0002918600000000, -0.0000956900000000, -0.0000757300000000 ] - [ -0.0002423900000000, 0.0002870800000000, 0.0002206800000000 ] - [ -0.0004337300000000, 0.0004418400000000, -0.0005298900000000 ] - [ -0.0000112100000000, -0.0000407500000000, 0.0001369500000000 ] - [ -0.0000231000000000, -0.0000114300000000, -0.0000990900000000 ] - [ -0.0017278100000000, -0.0001286600000000, 0.0017152700000000 ] - [ 0.0006773300000000, -0.0017828800000000, 0.0016549600000000 ] - [ 0.0010588900000000, 0.0020255000000000, 0.0015071800000000 ] - [ 0.0013233800000000, 0.0013623200000000, -0.0013181200000000 ] - [ -0.0001289400000000, 0.0018688400000000, -0.0012777200000000 ] - [ -0.0012895600000000, 0.0002876500000000, -0.0016801600000000 ] - [ -0.0026528100000000, 0.0007723600000000, -0.0025434600000000 ] - [ -0.0002050800000000, 0.0001680900000000, -0.0010000200000000 ] - [ 0.0006590500000000, 0.0018789900000000, -0.0016389100000000 ] - [ -0.0019223900000000, -0.0003757800000000, -0.0016560300000000 ] - [ 0.0012534200000000, -0.0014862300000000, -0.0016328400000000 ] - [ -0.0011653000000000, 0.0023350900000000, -0.0000566400000000 ] - [ -0.0014608200000000, -0.0022604000000000, -0.0003141500000000 ] - [ 0.0026104900000000, -0.0000928000000000, 0.0000394700000000 ] - [ 0.0000215800000000, -0.0000255100000000, 0.0004564700000000 ] - [ 0.0006025300000000, -0.0004288800000000, 0.0007361100000000 ] - [ 0.0013220000000000, -0.0019531100000000, 0.0000025000000000 ] - [ 0.0008236300000000, 0.0027578100000000, -0.0001673200000000 ] - [ -0.0024456300000000, -0.0006201400000000, -0.0001329400000000 ] - [ -0.0007674200000000, -0.0018694600000000, 0.0016485000000000 ] - [ 0.0018538100000000, 0.0001899700000000, 0.0014431700000000 ] - [ -0.0009071600000000, 0.0016019500000000, 0.0013642900000000 ] - [ -0.0002319300000000, -0.0000057200000000, -0.0000623700000000 ] - [ -0.0060967100000000, 0.0034924700000000, 0.0030833100000000 ] - [ -0.0001849000000000, 0.0000677800000000, -0.0000010100000000 ] - [ 0.0009593000000000, -0.0003494100000000, -0.0005496600000000 ] - [ 0.0005869900000000, -0.0001924500000000, 0.0001247200000000 ] - [ 0.0001330000000000, 0.0000000300000000, -0.0001216500000000 ]- atom: 1 displacement: [ 0.0050000000003868, -0.0086602540376211, 0.0000000000000000 ] forces: - [ -0.0127512200000000, 0.0090132900000000, 0.0029481900000000 ] - [ 0.0011427000000000, -0.0005933800000000, -0.0000906300000000 ] - [ -0.0000588300000000, 0.0008490000000000, 0.0007828700000000 ] - [ 0.0000045200000000, 0.0006011100000000, 0.0000626000000000 ] - [ 0.0002902800000000, -0.0006265900000000, 0.0000997700000000 ] - [ -0.0005239500000000, -0.0001199700000000, 0.0000832200000000 ] - [ 0.0009774100000000, -0.0009007400000000, -0.0009931000000000 ] - [ 0.0002715900000000, -0.0004562900000000, 0.0003176900000000 ] - [ 0.0002581700000000, 0.0000863500000000, 0.0000786500000000 ] - [ -0.0000636700000000, -0.0002290800000000, -0.0002318100000000 ] - [ 0.0001388500000000, -0.0000136500000000, 0.0000344600000000 ] - [ -0.0003217300000000, 0.0001155800000000, 0.0000976800000000 ] - [ 0.0003596500000000, 0.0000248000000000, -0.0001697700000000 ] - [ -0.0000349400000000, -0.0000797000000000, -0.0001149600000000 ] - [ 0.0000660900000000, -0.0002222000000000, -0.0000658600000000 ] - [ -0.0001096000000000, 0.0002358600000000, 0.0000609800000000 ] - [ -0.0002477200000000, 0.0000193600000000, -0.0001568300000000 ] - [ 0.0001343300000000, -0.0000349100000000, 0.0000976600000000 ] - [ -0.0000121500000000, -0.0000767200000000, -0.0000734200000000 ] - [ 0.0001021300000000, 0.0000059200000000, -0.0000858300000000 ] - [ -0.0000554600000000, 0.0000282600000000, -0.0000607500000000 ] - [ 0.0000582200000000, 0.0000128600000000, -0.0001673800000000 ] - [ -0.0000987000000000, 0.0000030400000000, -0.0001356400000000 ] - [ -0.0000840100000000, 0.0000802600000000, -0.0002234600000000 ] - [ 0.0002050300000000, -0.0000827300000000, -0.0001349100000000 ] - [ -0.0001141300000000, 0.0000069800000000, -0.0000189200000000 ] - [ 0.0000693600000000, 0.0000625300000000, 0.0000927800000000 ] - [ -0.0000589100000000, -0.0001594600000000, 0.0000327900000000 ] - [ 0.0002359500000000, -0.0000052100000000, 0.0000969700000000 ] - [ 0.0001541100000000, -0.0000315100000000, 0.0001564700000000 ] - [ 0.0032234700000000, -0.0005615200000000, -0.0024713700000000 ] - [ -0.0012704200000000, 0.0011905100000000, 0.0000400200000000 ] - [ -0.0003941000000000, -0.0003229500000000, -0.0008860600000000 ] - [ 0.0004763200000000, 0.0000622200000000, 0.0002045000000000 ] - [ 0.0001228500000000, -0.0004324100000000, -0.0000927400000000 ] - [ 0.0003655100000000, -0.0002644500000000, 0.0006542100000000 ] - [ 0.0000081900000000, 0.0000337600000000, -0.0001356200000000 ] - [ 0.0000263800000000, 0.0000169400000000, 0.0000978800000000 ] - [ -0.0021394200000000, 0.0007388700000000, 0.0014577500000000 ] - [ 0.0007296800000000, -0.0018707900000000, 0.0015199000000000 ] - [ 0.0013999500000000, 0.0010212000000000, 0.0016703500000000 ] - [ 0.0025394600000000, -0.0020788600000000, -0.0018673400000000 ] - [ -0.0012758300000000, 0.0017843200000000, -0.0018967300000000 ] - [ -0.0011482700000000, -0.0032371100000000, -0.0015036300000000 ] - [ 0.0026799100000000, -0.0007654900000000, 0.0014560200000000 ] - [ 0.0002065900000000, -0.0001650300000000, -0.0001306600000000 ] - [ 0.0007480500000000, 0.0017780100000000, -0.0015363000000000 ] - [ -0.0019447300000000, -0.0002341200000000, -0.0015199800000000 ] - [ 0.0012113500000000, -0.0015582900000000, -0.0015429500000000 ] - [ -0.0014601700000000, 0.0022130000000000, 0.0000572100000000 ] - [ -0.0011660200000000, -0.0022891700000000, 0.0003132500000000 ] - [ 0.0026421900000000, 0.0000910600000000, -0.0000393000000000 ] - [ -0.0000222300000000, 0.0000217400000000, 0.0006731000000000 ] - [ -0.0005951800000000, 0.0004301300000000, 0.0003916000000000 ] - [ 0.0013053800000000, -0.0025932100000000, -0.0000035800000000 ] - [ 0.0017992400000000, 0.0017915400000000, 0.0001606300000000 ] - [ -0.0028047500000000, 0.0006177600000000, 0.0001336800000000 ] - [ -0.0006400700000000, -0.0017877800000000, 0.0015275600000000 ] - [ 0.0020148000000000, 0.0004181500000000, 0.0017326300000000 ] - [ -0.0015555000000000, 0.0014426900000000, 0.0018109800000000 ] - [ 0.0002290800000000, -0.0000010600000000, 0.0000633800000000 ] - [ 0.0062388200000000, -0.0034800900000000, -0.0031088200000000 ] - [ 0.0001841300000000, -0.0000640600000000, 0.0001001000000000 ] - [ -0.0009548500000000, 0.0003486400000000, 0.0004501100000000 ] - [ -0.0005813400000000, 0.0001934900000000, -0.0002194300000000 ] - [ -0.0001318800000000, -0.0000006600000000, 0.0001201500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0049829300000000, -0.0004182800000000, -0.0181124500000000 ] - [ 0.0001752800000000, 0.0008450400000000, -0.0019247500000000 ] - [ 0.0000428700000000, -0.0009448700000000, -0.0019236500000000 ] - [ -0.0000402000000000, 0.0000925600000000, -0.0007580200000000 ] - [ -0.0002189200000000, -0.0000340800000000, -0.0003626100000000 ] - [ 0.0001215200000000, -0.0001488300000000, -0.0003081200000000 ] - [ -0.0007706200000000, 0.0007561000000000, 0.0003598400000000 ] - [ 0.0000343300000000, 0.0000242400000000, -0.0001270800000000 ] - [ -0.0002767000000000, 0.0001853800000000, -0.0001265800000000 ] - [ 0.0001421200000000, 0.0001954500000000, -0.0001633600000000 ] - [ -0.0002002200000000, -0.0003144300000000, -0.0002087600000000 ] - [ -0.0004031800000000, -0.0004010700000000, -0.0001272700000000 ] - [ -0.0001501600000000, 0.0001313300000000, 0.0003204000000000 ] - [ -0.0001932700000000, 0.0001563200000000, 0.0004392100000000 ] - [ 0.0000741200000000, -0.0000110700000000, 0.0002568800000000 ] - [ -0.0000060900000000, 0.0002098000000000, 0.0005021700000000 ] - [ 0.0003525600000000, -0.0001670000000000, 0.0010292500000000 ] - [ 0.0002254600000000, -0.0001790700000000, 0.0006178800000000 ] - [ -0.0001873700000000, -0.0000669100000000, 0.0003246600000000 ] - [ 0.0001170800000000, -0.0000944400000000, 0.0003399700000000 ] - [ 0.0000485500000000, 0.0002125500000000, 0.0003395200000000 ] - [ 0.0000260400000000, -0.0001308600000000, 0.0004463300000000 ] - [ -0.0000934600000000, 0.0000640400000000, 0.0004623900000000 ] - [ 0.0002393700000000, 0.0000736400000000, 0.0005297800000000 ] - [ -0.0001801000000000, 0.0002172500000000, 0.0002510000000000 ] - [ -0.0000553100000000, -0.0001703800000000, 0.0001866800000000 ] - [ 0.0002223100000000, 0.0002471000000000, 0.0003678900000000 ] - [ -0.0000952200000000, -0.0000670400000000, 0.0002907100000000 ] - [ 0.0000925400000000, -0.0001188700000000, 0.0002812300000000 ] - [ 0.0001150300000000, -0.0001137200000000, 0.0004858700000000 ] - [ -0.0039135300000000, 0.0004506000000000, 0.0028738400000000 ] - [ -0.0002716800000000, -0.0007163800000000, 0.0007357700000000 ] - [ -0.0001596500000000, 0.0008700200000000, 0.0007363000000000 ] - [ 0.0000852200000000, -0.0002807900000000, -0.0000890800000000 ] - [ -0.0000193900000000, -0.0000684100000000, -0.0001358600000000 ] - [ 0.0001020200000000, -0.0001092900000000, -0.0000540400000000 ] - [ 0.0000144400000000, -0.0000545500000000, 0.0002342500000000 ] - [ 0.0000584100000000, 0.0000545700000000, -0.0002652700000000 ] - [ -0.0019490500000000, 0.0002044600000000, 0.0017736900000000 ] - [ 0.0007049700000000, -0.0018010300000000, 0.0017865300000000 ] - [ 0.0009239300000000, 0.0014682600000000, 0.0025590200000000 ] - [ 0.0017639900000000, 0.0002844900000000, -0.0005303300000000 ] - [ -0.0003655100000000, 0.0017544400000000, -0.0009259500000000 ] - [ -0.0015254100000000, -0.0021671200000000, -0.0005889200000000 ] - [ 0.0028101800000000, -0.0003443600000000, 0.0027149600000000 ] - [ -0.0001057600000000, 0.0000161400000000, -0.0015196200000000 ] - [ 0.0008169100000000, 0.0018699500000000, -0.0020279700000000 ] - [ -0.0020104700000000, -0.0002679200000000, -0.0019119600000000 ] - [ 0.0012238000000000, -0.0015932800000000, -0.0018953400000000 ] - [ -0.0013724700000000, 0.0022974700000000, -0.0002085000000000 ] - [ -0.0013436000000000, -0.0025642000000000, -0.0004189700000000 ] - [ 0.0026473500000000, 0.0001949800000000, -0.0002338900000000 ] - [ -0.0000007600000000, -0.0000037000000000, 0.0001546500000000 ] - [ 0.0001017200000000, -0.0000386600000000, 0.0011474300000000 ] - [ 0.0014981800000000, -0.0017940200000000, 0.0001317900000000 ] - [ 0.0025493900000000, 0.0022022600000000, 0.0033558200000000 ] - [ -0.0024958200000000, -0.0004625500000000, 0.0001391500000000 ] - [ -0.0007280300000000, -0.0016876400000000, 0.0012885500000000 ] - [ 0.0018713700000000, 0.0001810800000000, 0.0013126900000000 ] - [ -0.0010261400000000, 0.0015343900000000, 0.0011273200000000 ] - [ 0.0002884200000000, 0.0001759800000000, 0.0007969700000000 ] - [ -0.0043811200000000, 0.0005060700000000, 0.0069483900000000 ] - [ -0.0003846900000000, -0.0000679800000000, -0.0013164300000000 ] - [ 0.0005892400000000, -0.0002351700000000, -0.0004239100000000 ] - [ -0.0001323100000000, 0.0002697100000000, -0.0002519000000000 ] - [ -0.0000054600000000, -0.0001076700000000, -0.0007081600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0051075100000000, 0.0005757500000000, 0.0181764300000000 ] - [ -0.0003352800000000, -0.0008020700000000, 0.0018053800000000 ] - [ -0.0000125800000000, 0.0007955700000000, 0.0018057700000000 ] - [ -0.0001014800000000, -0.0000744900000000, 0.0007682000000000 ] - [ 0.0002840100000000, -0.0001063200000000, 0.0003740600000000 ] - [ -0.0000337100000000, 0.0002746500000000, 0.0003187300000000 ] - [ 0.0006566000000000, -0.0008635700000000, -0.0002435600000000 ] - [ 0.0001169200000000, -0.0000665900000000, 0.0002442500000000 ] - [ 0.0002374400000000, -0.0000308200000000, 0.0002449400000000 ] - [ 0.0000102300000000, -0.0002042200000000, 0.0001449500000000 ] - [ 0.0001130800000000, 0.0001849100000000, 0.0001925300000000 ] - [ 0.0003376600000000, 0.0005382600000000, 0.0001106900000000 ] - [ 0.0002196500000000, 0.0000451300000000, -0.0001945100000000 ] - [ 0.0000057300000000, -0.0001842200000000, -0.0003117600000000 ] - [ 0.0000458600000000, -0.0001340200000000, -0.0001289100000000 ] - [ -0.0001801900000000, -0.0001808900000000, -0.0006281700000000 ] - [ -0.0002830000000000, -0.0000102300000000, -0.0011544000000000 ] - [ -0.0001042700000000, 0.0003223200000000, -0.0007451800000000 ] - [ 0.0001206300000000, -0.0000716600000000, -0.0003121200000000 ] - [ 0.0000357200000000, 0.0001072400000000, -0.0003277700000000 ] - [ -0.0001340500000000, -0.0000869200000000, -0.0003271600000000 ] - [ 0.0001260600000000, 0.0001739600000000, -0.0005665100000000 ] - [ 0.0000558200000000, -0.0002199700000000, -0.0005844400000000 ] - [ -0.0003519600000000, 0.0000372600000000, -0.0006501600000000 ] - [ 0.0002455000000000, -0.0000788100000000, -0.0002629100000000 ] - [ -0.0000967600000000, 0.0001566800000000, -0.0001985200000000 ] - [ -0.0001371800000000, -0.0003744000000000, -0.0003819700000000 ] - [ -0.0000578300000000, 0.0000193500000000, -0.0001674200000000 ] - [ 0.0000226600000000, 0.0000085700000000, -0.0001603100000000 ] - [ -0.0000780800000000, 0.0002722200000000, -0.0003653100000000 ] - [ 0.0038516500000000, -0.0006277400000000, -0.0030096100000000 ] - [ 0.0004696800000000, 0.0007498200000000, -0.0008743600000000 ] - [ 0.0000500200000000, -0.0007295200000000, -0.0008745800000000 ] - [ 0.0000998200000000, 0.0002501800000000, 0.0002186700000000 ] - [ -0.0001005500000000, -0.0000759700000000, 0.0002658700000000 ] - [ -0.0001678800000000, 0.0002855700000000, 0.0001834900000000 ] - [ -0.0000175000000000, 0.0000493900000000, -0.0002371100000000 ] - [ -0.0000549200000000, -0.0000486000000000, 0.0002641600000000 ] - [ -0.0019195300000000, 0.0004086300000000, 0.0014017500000000 ] - [ 0.0007013700000000, -0.0018544200000000, 0.0013895800000000 ] - [ 0.0014910200000000, 0.0015728700000000, 0.0006574900000000 ] - [ 0.0021049700000000, -0.0008987600000000, -0.0026409800000000 ] - [ -0.0010402300000000, 0.0019011600000000, -0.0022493600000000 ] - [ -0.0009395100000000, -0.0008806900000000, -0.0025795800000000 ] - [ -0.0026937400000000, 0.0003251600000000, -0.0037434700000000 ] - [ 0.0001073100000000, -0.0000127400000000, 0.0003873000000000 ] - [ 0.0005906900000000, 0.0017880100000000, -0.0011493800000000 ] - [ -0.0018574700000000, -0.0003408900000000, -0.0012657500000000 ] - [ 0.0012407700000000, -0.0014518700000000, -0.0012822100000000 ] - [ -0.0012545800000000, 0.0022499000000000, 0.0002080000000000 ] - [ -0.0012818900000000, -0.0019883100000000, 0.0004174500000000 ] - [ 0.0026045500000000, -0.0001933700000000, 0.0002332600000000 ] - [ -0.0000000100000000, -0.0000002800000000, 0.0009736500000000 ] - [ -0.0001000500000000, 0.0000428200000000, -0.0000199900000000 ] - [ 0.0011284600000000, -0.0027534700000000, -0.0001350600000000 ] - [ -0.0000097400000000, 0.0023544100000000, -0.0034937700000000 ] - [ -0.0027550900000000, 0.0004626200000000, -0.0001420900000000 ] - [ -0.0006786900000000, -0.0019702200000000, 0.0018847000000000 ] - [ 0.0019970100000000, 0.0004289100000000, 0.0018610300000000 ] - [ -0.0014378000000000, 0.0015102100000000, 0.0020468100000000 ] - [ -0.0002895400000000, -0.0001777700000000, -0.0007890300000000 ] - [ 0.0046074000000000, -0.0005371400000000, -0.0069730600000000 ] - [ 0.0003811900000000, 0.0000709400000000, 0.0014073300000000 ] - [ -0.0005891100000000, 0.0002313500000000, 0.0003298100000000 ] - [ 0.0001350500000000, -0.0002717300000000, 0.0001492000000000 ] - [ 0.0000071700000000, 0.0001088600000000, 0.0007050100000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001234500000000, -0.0000515500000000, -0.0000465900000000 ] - [ -0.0003798900000000, 0.0001443200000000, -0.0000260200000000 ] - [ -0.0000306400000000, 0.0000295100000000, -0.0001170000000000 ] - [ 0.0009960200000000, 0.0014150900000000, 0.0011038900000000 ] - [ 0.0043879600000000, 0.0004555700000000, -0.0026972700000000 ] - [ 0.0020233200000000, -0.0018524100000000, 0.0017040800000000 ] - [ -0.0001362600000000, -0.0001168800000000, 0.0001187100000000 ] - [ -0.0000461600000000, 0.0000070300000000, -0.0000116600000000 ] - [ -0.0000370200000000, 0.0001024400000000, 0.0000786500000000 ] - [ 0.0002527400000000, 0.0000611400000000, -0.0000480200000000 ] - [ 0.0001839700000000, -0.0001641200000000, -0.0000732400000000 ] - [ 0.0003118500000000, 0.0000948500000000, 0.0000980400000000 ] - [ -0.0000232300000000, 0.0000902200000000, 0.0000623300000000 ] - [ -0.0001043200000000, -0.0000280200000000, 0.0000629000000000 ] - [ 0.0000071900000000, -0.0001245200000000, 0.0000614400000000 ] - [ -0.0001043200000000, 0.0000280200000000, -0.0000629000000000 ] - [ -0.0000232300000000, -0.0000902200000000, -0.0000623300000000 ] - [ 0.0000071900000000, 0.0001245200000000, -0.0000614400000000 ] - [ 0.0003118500000000, -0.0000948500000000, -0.0000980400000000 ] - [ 0.0002527400000000, -0.0000611400000000, 0.0000480200000000 ] - [ 0.0001839700000000, 0.0001641200000000, 0.0000732400000000 ] - [ -0.0000461600000000, -0.0000070300000000, 0.0000116600000000 ] - [ -0.0000370200000000, -0.0001024400000000, -0.0000786500000000 ] - [ -0.0001362600000000, 0.0001168800000000, -0.0001187100000000 ] - [ 0.0043879600000000, -0.0004555700000000, 0.0026972700000000 ] - [ 0.0009960200000000, -0.0014150900000000, -0.0011038900000000 ] - [ 0.0020233200000000, 0.0018524100000000, -0.0017040800000000 ] - [ -0.0003798900000000, -0.0001443200000000, 0.0000260200000000 ] - [ -0.0001234500000000, 0.0000515500000000, 0.0000465900000000 ] - [ -0.0000306400000000, -0.0000295100000000, 0.0001170000000000 ] - [ -0.0005398600000000, 0.0003189600000000, 0.0000382500000000 ] - [ 0.0001146600000000, -0.0000954800000000, -0.0000768100000000 ] - [ -0.0007490500000000, -0.0002327900000000, -0.0001486700000000 ] - [ 0.0001146600000000, 0.0000954800000000, 0.0000768100000000 ] - [ -0.0007490500000000, 0.0002327900000000, 0.0001486700000000 ] - [ -0.0005398600000000, -0.0003189600000000, -0.0000382500000000 ] - [ -0.0113158700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000539500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018048200000000, 0.0003281600000000, 0.0013016400000000 ] - [ 0.0007298700000000, -0.0019029800000000, 0.0017710000000000 ] - [ 0.0012167500000000, 0.0015841100000000, 0.0016889200000000 ] - [ 0.0027005800000000, -0.0001266300000000, -0.0008956100000000 ] - [ -0.0007269200000000, 0.0012321200000000, -0.0020111200000000 ] - [ -0.0015246100000000, -0.0010470000000000, -0.0018503000000000 ] - [ -0.0000107300000000, -0.0000282000000000, -0.0005637700000000 ] - [ 0.0001135800000000, 0.0000004300000000, -0.0005652300000000 ] - [ 0.0007298700000000, 0.0019029800000000, -0.0017710000000000 ] - [ -0.0018048200000000, -0.0003281600000000, -0.0013016400000000 ] - [ 0.0012167500000000, -0.0015841100000000, -0.0016889200000000 ] - [ -0.0013497000000000, 0.0022594600000000, 0.0000084700000000 ] - [ -0.0013497000000000, -0.0022594600000000, -0.0000084700000000 ] - [ 0.0026226200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000107300000000, 0.0000282000000000, 0.0005637700000000 ] - [ 0.0001135800000000, -0.0000004300000000, 0.0005652300000000 ] - [ 0.0014465000000000, -0.0030376500000000, -0.0000485400000000 ] - [ 0.0014465000000000, 0.0030376500000000, 0.0000485400000000 ] - [ -0.0011815000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007269200000000, -0.0012321200000000, 0.0020111200000000 ] - [ 0.0027005800000000, 0.0001266300000000, 0.0008956100000000 ] - [ -0.0015246100000000, 0.0010470000000000, 0.0018503000000000 ] - [ -0.0024811100000000, 0.0000186600000000, -0.0000063400000000 ] - [ 0.0004948000000000, 0.0000941800000000, 0.0000509100000000 ] - [ 0.0000523300000000, 0.0000006200000000, 0.0000473600000000 ] - [ 0.0000523300000000, -0.0000006200000000, -0.0000473600000000 ] - [ 0.0004948000000000, -0.0000941800000000, -0.0000509100000000 ] - [ -0.0024811100000000, -0.0000186600000000, 0.0000063400000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002577900000000, 0.0001616700000000, -0.0000770200000000 ] - [ 0.0002385300000000, -0.0000956500000000, -0.0000995300000000 ] - [ 0.0000717900000000, -0.0001907300000000, -0.0000085400000000 ] - [ -0.0011479000000000, -0.0014037100000000, -0.0010794700000000 ] - [ -0.0043896600000000, -0.0006103700000000, 0.0028273300000000 ] - [ -0.0019260000000000, 0.0019551200000000, -0.0016448700000000 ] - [ 0.0000285000000000, 0.0000101700000000, 0.0000042700000000 ] - [ 0.0002107700000000, -0.0000582400000000, 0.0001334600000000 ] - [ 0.0000125500000000, 0.0000554100000000, 0.0000439200000000 ] - [ -0.0000888100000000, -0.0000674300000000, 0.0000343400000000 ] - [ -0.0002577000000000, 0.0000350600000000, 0.0000592900000000 ] - [ -0.0003703500000000, 0.0000397200000000, -0.0001135900000000 ] - [ 0.0001087000000000, 0.0000859200000000, 0.0000644300000000 ] - [ -0.0000717600000000, 0.0000043000000000, 0.0000621400000000 ] - [ 0.0001167400000000, -0.0000254100000000, 0.0000651400000000 ] - [ -0.0000717600000000, -0.0000043000000000, -0.0000621400000000 ] - [ 0.0001087000000000, -0.0000859200000000, -0.0000644300000000 ] - [ 0.0001167400000000, 0.0000254100000000, -0.0000651400000000 ] - [ -0.0003703500000000, -0.0000397200000000, 0.0001135900000000 ] - [ -0.0000888100000000, 0.0000674300000000, -0.0000343400000000 ] - [ -0.0002577000000000, -0.0000350600000000, -0.0000592900000000 ] - [ 0.0002107700000000, 0.0000582400000000, -0.0001334600000000 ] - [ 0.0000125500000000, -0.0000554100000000, -0.0000439200000000 ] - [ 0.0000285000000000, -0.0000101700000000, -0.0000042700000000 ] - [ -0.0043896600000000, 0.0006103700000000, -0.0028273300000000 ] - [ -0.0011479000000000, 0.0014037100000000, 0.0010794700000000 ] - [ -0.0019260000000000, -0.0019551200000000, 0.0016448700000000 ] - [ 0.0002385300000000, 0.0000956500000000, 0.0000995300000000 ] - [ 0.0002577900000000, -0.0001616700000000, 0.0000770200000000 ] - [ 0.0000717900000000, 0.0001907300000000, 0.0000085400000000 ] - [ 0.0004811600000000, -0.0004952300000000, -0.0001636500000000 ] - [ 0.0000847800000000, 0.0001154200000000, -0.0000486300000000 ] - [ 0.0006401900000000, 0.0003778700000000, 0.0000212100000000 ] - [ 0.0000847800000000, -0.0001154200000000, 0.0000486300000000 ] - [ 0.0006401900000000, -0.0003778700000000, -0.0000212100000000 ] - [ 0.0004811600000000, 0.0004952300000000, 0.0001636500000000 ] - [ 0.0114752300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000385000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020683000000000, 0.0002813900000000, 0.0018740100000000 ] - [ 0.0006698200000000, -0.0017507000000000, 0.0014026300000000 ] - [ 0.0012343400000000, 0.0014604100000000, 0.0014852500000000 ] - [ 0.0011605000000000, -0.0004800800000000, -0.0022732600000000 ] - [ -0.0006855100000000, 0.0024215800000000, -0.0011616400000000 ] - [ -0.0009438900000000, -0.0019977300000000, -0.0013234600000000 ] - [ -0.0000098400000000, 0.0000290500000000, -0.0005635100000000 ] - [ -0.0001301100000000, 0.0000001700000000, -0.0005646000000000 ] - [ 0.0006698200000000, 0.0017507000000000, -0.0014026300000000 ] - [ -0.0020683000000000, -0.0002813900000000, -0.0018740100000000 ] - [ 0.0012343400000000, -0.0014604100000000, -0.0014852500000000 ] - [ -0.0012853600000000, 0.0022940600000000, -0.0000075000000000 ] - [ -0.0012853600000000, -0.0022940600000000, 0.0000075000000000 ] - [ 0.0026222900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000098400000000, -0.0000290500000000, 0.0005635100000000 ] - [ -0.0001301100000000, -0.0000001700000000, 0.0005646000000000 ] - [ 0.0011719500000000, -0.0015125200000000, 0.0000487100000000 ] - [ 0.0011719500000000, 0.0015125200000000, -0.0000487100000000 ] - [ -0.0040950100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006855100000000, -0.0024215800000000, 0.0011616400000000 ] - [ 0.0011605000000000, 0.0004800800000000, 0.0022732600000000 ] - [ -0.0009438900000000, 0.0019977300000000, 0.0013234600000000 ] - [ 0.0024640000000000, -0.0000173100000000, -0.0000059800000000 ] - [ -0.0005200100000000, -0.0000891500000000, 0.0000505800000000 ] - [ -0.0000773900000000, 0.0000017700000000, 0.0000478800000000 ] - [ -0.0000773900000000, -0.0000017700000000, -0.0000478800000000 ] - [ -0.0005200100000000, 0.0000891500000000, -0.0000505800000000 ] - [ 0.0024640000000000, 0.0000173100000000, 0.0000059800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003024400000000, 0.0000054000000000, 0.0001629400000000 ] - [ 0.0001465400000000, -0.0002646200000000, 0.0001629400000000 ] - [ 0.0001559000000000, 0.0002592200000000, 0.0001629400000000 ] - [ 0.0011888300000000, 0.0030873500000000, 0.0032702100000000 ] - [ -0.0032681300000000, -0.0005141200000000, 0.0032702100000000 ] - [ 0.0020793100000000, -0.0025732300000000, 0.0032702100000000 ] - [ 0.0001837300000000, -0.0000303500000000, -0.0002173400000000 ] - [ -0.0000655800000000, 0.0001742900000000, -0.0002173400000000 ] - [ -0.0001181500000000, -0.0001439400000000, -0.0002173400000000 ] - [ 0.0003554700000000, 0.0006569800000000, -0.0009733500000000 ] - [ 0.0003912200000000, -0.0006363400000000, -0.0009733500000000 ] - [ -0.0007466900000000, -0.0000206400000000, -0.0009733500000000 ] - [ 0.0001942100000000, 0.0000574900000000, -0.0003583600000000 ] - [ -0.0001469000000000, 0.0001394400000000, -0.0003583600000000 ] - [ -0.0000473200000000, -0.0001969400000000, -0.0003583600000000 ] - [ -0.0000388400000000, 0.0001712400000000, -0.0004870800000000 ] - [ -0.0001288700000000, -0.0001192600000000, -0.0004870800000000 ] - [ 0.0001677200000000, -0.0000519800000000, -0.0004870800000000 ] - [ 0.0006795300000000, -0.0001580900000000, -0.0009587900000000 ] - [ -0.0002028500000000, 0.0006675400000000, -0.0009587900000000 ] - [ -0.0004766800000000, -0.0005094500000000, -0.0009587900000000 ] - [ 0.0002171400000000, 0.0002158300000000, -0.0003386700000000 ] - [ 0.0000783500000000, -0.0002959600000000, -0.0003386700000000 ] - [ -0.0002954900000000, 0.0000801300000000, -0.0003386700000000 ] - [ 0.0032166900000000, -0.0003590000000000, 0.0031539300000000 ] - [ -0.0012974400000000, 0.0029652300000000, 0.0031539300000000 ] - [ -0.0019192500000000, -0.0026062300000000, 0.0031539300000000 ] - [ -0.0002985600000000, -0.0003069700000000, 0.0002828100000000 ] - [ 0.0004151300000000, -0.0001050700000000, 0.0002828100000000 ] - [ -0.0001165700000000, 0.0004120500000000, 0.0002828100000000 ] - [ -0.0002751500000000, -0.0000284600000000, 0.0005061300000000 ] - [ 0.0001622200000000, -0.0002240600000000, 0.0005061300000000 ] - [ 0.0001129300000000, 0.0002525100000000, 0.0005061300000000 ] - [ 0.0000229100000000, -0.0002554300000000, 0.0006352800000000 ] - [ -0.0002326700000000, 0.0001078700000000, 0.0006352800000000 ] - [ 0.0002097500000000, 0.0001475600000000, 0.0006352800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0272821700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009931700000000 ] - [ -0.0023344900000000, 0.0002725200000000, 0.0020867900000000 ] - [ 0.0009312300000000, -0.0021579900000000, 0.0020867900000000 ] - [ 0.0014032600000000, 0.0018854700000000, 0.0020867900000000 ] - [ 0.0029664600000000, -0.0001874800000000, -0.0015954300000000 ] - [ -0.0013208700000000, 0.0026627700000000, -0.0015954300000000 ] - [ -0.0016455900000000, -0.0024752900000000, -0.0015954300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002925600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007857800000000 ] - [ 0.0004748300000000, 0.0014999100000000, -0.0010873900000000 ] - [ -0.0015363700000000, -0.0003387400000000, -0.0010873900000000 ] - [ 0.0010615400000000, -0.0011611700000000, -0.0010873900000000 ] - [ -0.0013469800000000, 0.0022550000000000, 0.0004352500000000 ] - [ -0.0012793900000000, -0.0022940200000000, 0.0004352500000000 ] - [ 0.0026263800000000, 0.0000390200000000, 0.0004352500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008361800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003417000000000 ] - [ 0.0013225300000000, -0.0022666500000000, -0.0009489400000000 ] - [ 0.0013017100000000, 0.0022786700000000, -0.0009489400000000 ] - [ -0.0026242400000000, -0.0000120200000000, -0.0009489400000000 ] - [ -0.0000860200000000, -0.0009960900000000, 0.0015815300000000 ] - [ 0.0009056600000000, 0.0004235500000000, 0.0015815300000000 ] - [ -0.0008196300000000, 0.0005725500000000, 0.0015815300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057231400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010506100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008221600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007267100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011481700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056676800000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001314700000000, 0.0001876500000000, -0.0000812000000000 ] - [ 0.0006823000000000, -0.0000155200000000, 0.0001152500000000 ] - [ 0.0000633000000000, 0.0001594600000000, -0.0000445500000000 ] - [ -0.0005094100000000, -0.0005663900000000, 0.0005095100000000 ] - [ 0.0009987000000000, -0.0000612400000000, -0.0012946000000000 ] - [ -0.0005901400000000, 0.0004926000000000, 0.0004671400000000 ] - [ 0.0007988200000000, -0.0002558200000000, -0.0001171500000000 ] - [ 0.0030799400000000, -0.0001032300000000, 0.0007457500000000 ] - [ -0.0002757900000000, -0.0005984900000000, -0.0001778200000000 ] - [ 0.0011759600000000, -0.0007912100000000, 0.0004177600000000 ] - [ 0.0015549300000000, 0.0014577300000000, 0.0004013000000000 ] - [ -0.0011162700000000, 0.0000291700000000, -0.0003507500000000 ] - [ -0.0002365700000000, -0.0000543900000000, 0.0002426100000000 ] - [ 0.0000975200000000, -0.0006451900000000, 0.0003932800000000 ] - [ 0.0007116600000000, 0.0000594500000000, -0.0006368900000000 ] - [ -0.0001312100000000, 0.0003118600000000, -0.0001661900000000 ] - [ -0.0001070000000000, 0.0000182300000000, -0.0000729100000000 ] - [ 0.0005699500000000, 0.0000388900000000, -0.0001610400000000 ] - [ -0.0002922800000000, -0.0000449000000000, -0.0000592500000000 ] - [ 0.0000936500000000, -0.0001089500000000, -0.0001787800000000 ] - [ 0.0000369800000000, 0.0001302200000000, -0.0002332500000000 ] - [ 0.0000504900000000, 0.0000892900000000, 0.0000429000000000 ] - [ -0.0001194700000000, 0.0000834700000000, 0.0000253100000000 ] - [ 0.0000036000000000, 0.0001094600000000, -0.0000040300000000 ] - [ 0.0000859400000000, 0.0000521500000000, 0.0001001300000000 ] - [ -0.0001141700000000, 0.0000588100000000, 0.0000526900000000 ] - [ -0.0000310000000000, -0.0001202900000000, 0.0000565900000000 ] - [ -0.0000805000000000, -0.0000468800000000, 0.0001474800000000 ] - [ 0.0000398800000000, -0.0000619200000000, 0.0001305100000000 ] - [ 0.0000324600000000, 0.0000422800000000, 0.0001115900000000 ] - [ 0.0001017600000000, -0.0000796500000000, -0.0000951500000000 ] - [ -0.0000282800000000, 0.0003479600000000, -0.0001841800000000 ] - [ -0.0001252800000000, 0.0000747300000000, -0.0001463700000000 ] - [ 0.0000468800000000, -0.0001830700000000, 0.0000494300000000 ] - [ -0.0001380400000000, -0.0001137600000000, -0.0000991500000000 ] - [ 0.0001674900000000, 0.0001387500000000, 0.0000881600000000 ] - [ 0.0001467400000000, 0.0000157300000000, -0.0004055900000000 ] - [ 0.0007890300000000, 0.0001407100000000, 0.0010245200000000 ] - [ -0.0153868700000000, -0.0016607400000000, 0.0042399300000000 ] - [ 0.0015837700000000, -0.0019168500000000, 0.0016287200000000 ] - [ 0.0015652900000000, 0.0019290500000000, 0.0016775200000000 ] - [ 0.0026356100000000, -0.0004999500000000, -0.0012901000000000 ] - [ -0.0010678300000000, 0.0024151500000000, -0.0019818900000000 ] - [ -0.0012647100000000, -0.0023037500000000, -0.0020897300000000 ] - [ 0.0001541200000000, -0.0007644300000000, -0.0005587600000000 ] - [ -0.0000138100000000, -0.0000163200000000, -0.0006050300000000 ] - [ 0.0007636500000000, 0.0019029500000000, -0.0016476400000000 ] - [ -0.0021810400000000, -0.0003250300000000, -0.0017237700000000 ] - [ 0.0013122500000000, -0.0015988200000000, -0.0016109000000000 ] - [ -0.0015152200000000, 0.0026000900000000, 0.0002417800000000 ] - [ -0.0016780000000000, -0.0027522600000000, 0.0003899600000000 ] - [ 0.0035163500000000, -0.0002455800000000, -0.0007480600000000 ] - [ 0.0000467300000000, 0.0000821400000000, 0.0003307000000000 ] - [ -0.0000010000000000, 0.0006342400000000, 0.0011723500000000 ] - [ 0.0013732100000000, -0.0023592200000000, -0.0000771800000000 ] - [ 0.0013921800000000, 0.0023509900000000, -0.0000791300000000 ] - [ -0.0029694000000000, 0.0000756200000000, 0.0000581400000000 ] - [ -0.0007532300000000, -0.0018900600000000, 0.0015546900000000 ] - [ 0.0020090100000000, 0.0003106300000000, 0.0015713100000000 ] - [ -0.0012729600000000, 0.0015833400000000, 0.0015638700000000 ] - [ 0.0037690600000000, 0.0006233900000000, -0.0017610900000000 ] - [ 0.0002940600000000, -0.0008517600000000, 0.0005640200000000 ] - [ 0.0002698500000000, -0.0005390300000000, -0.0002631300000000 ] - [ 0.0001245300000000, 0.0029182200000000, -0.0010836600000000 ] - [ -0.0000915300000000, 0.0001040200000000, -0.0001196500000000 ] - [ 0.0000848300000000, 0.0000062700000000, 0.0000337000000000 ]- atom: 39 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002007800000000, -0.0000770200000000, -0.0000652300000000 ] - [ -0.0008860700000000, 0.0000707200000000, -0.0002782500000000 ] - [ -0.0000683300000000, -0.0003121800000000, -0.0001019900000000 ] - [ 0.0003141400000000, 0.0005748600000000, -0.0005207800000000 ] - [ -0.0009632500000000, -0.0000748900000000, 0.0012410900000000 ] - [ 0.0006332700000000, -0.0003646900000000, -0.0004789200000000 ] - [ -0.0009587600000000, 0.0001475800000000, 0.0002105500000000 ] - [ -0.0031330200000000, 0.0000115600000000, -0.0006736000000000 ] - [ 0.0001931400000000, 0.0007529800000000, 0.0002720000000000 ] - [ -0.0009644900000000, 0.0007240700000000, -0.0004506500000000 ] - [ -0.0016023200000000, -0.0015030800000000, -0.0004322700000000 ] - [ 0.0010091400000000, 0.0001083500000000, 0.0003107000000000 ] - [ 0.0002616100000000, 0.0002316700000000, -0.0001433000000000 ] - [ -0.0003303100000000, 0.0006190200000000, -0.0002950300000000 ] - [ -0.0006429700000000, -0.0002130200000000, 0.0007482600000000 ] - [ -0.0000991500000000, -0.0002841100000000, 0.0000129300000000 ] - [ 0.0001298700000000, -0.0001964100000000, -0.0000818000000000 ] - [ -0.0004976800000000, 0.0001150200000000, 0.0000134300000000 ] - [ 0.0001834200000000, -0.0000934800000000, 0.0000446200000000 ] - [ 0.0000157400000000, 0.0001222100000000, 0.0001651000000000 ] - [ -0.0001651000000000, -0.0000039800000000, 0.0002207500000000 ] - [ 0.0000571000000000, -0.0000460400000000, -0.0001900300000000 ] - [ 0.0000367800000000, -0.0002385000000000, -0.0001722700000000 ] - [ -0.0001612800000000, 0.0000014200000000, -0.0001430200000000 ] - [ -0.0000641700000000, 0.0000862500000000, -0.0001384000000000 ] - [ -0.0000818900000000, -0.0000721800000000, -0.0000911500000000 ] - [ 0.0000728000000000, -0.0000056000000000, -0.0000960400000000 ] - [ -0.0001168900000000, -0.0000012900000000, -0.0000488600000000 ] - [ 0.0000303800000000, -0.0000485700000000, -0.0000352200000000 ] - [ -0.0000387300000000, 0.0001141300000000, -0.0000147100000000 ] - [ -0.0002131700000000, -0.0000969800000000, -0.0000578400000000 ] - [ 0.0001714500000000, -0.0003173100000000, 0.0000303800000000 ] - [ -0.0000375500000000, 0.0000706800000000, -0.0000071400000000 ] - [ 0.0000949500000000, 0.0001525600000000, 0.0000539000000000 ] - [ -0.0000250300000000, -0.0000318800000000, 0.0002030900000000 ] - [ -0.0002797200000000, 0.0000382000000000, 0.0000131500000000 ] - [ -0.0001939200000000, -0.0000210700000000, 0.0003789600000000 ] - [ -0.0008285400000000, -0.0001345300000000, -0.0010469100000000 ] - [ 0.0143140000000000, 0.0022958200000000, 0.0006785300000000 ] - [ -0.0002239300000000, -0.0017403700000000, 0.0015207400000000 ] - [ 0.0008550000000000, 0.0011190500000000, 0.0014704500000000 ] - [ 0.0011867100000000, -0.0001111200000000, -0.0019144200000000 ] - [ -0.0003820600000000, 0.0012398800000000, -0.0012186100000000 ] - [ -0.0012454600000000, -0.0007439900000000, -0.0011103500000000 ] - [ -0.0001981900000000, 0.0007641700000000, -0.0005925100000000 ] - [ -0.0000285200000000, 0.0000195600000000, -0.0005519600000000 ] - [ 0.0005999500000000, 0.0017549800000000, -0.0015538000000000 ] - [ -0.0017312300000000, -0.0002851600000000, -0.0014814100000000 ] - [ 0.0011083400000000, -0.0014465700000000, -0.0015913400000000 ] - [ -0.0011560200000000, 0.0019458000000000, -0.0002675700000000 ] - [ -0.0009939000000000, -0.0017957700000000, -0.0004167000000000 ] - [ 0.0016878300000000, 0.0002473800000000, 0.0007310300000000 ] - [ -0.0000909800000000, -0.0000847000000000, 0.0007726800000000 ] - [ -0.0000379700000000, -0.0006345300000000, -0.0000742500000000 ] - [ 0.0012094400000000, -0.0021885000000000, 0.0000498600000000 ] - [ 0.0011901000000000, 0.0021989500000000, 0.0000525200000000 ] - [ -0.0023245700000000, -0.0000762300000000, -0.0000851900000000 ] - [ -0.0006977200000000, -0.0017676700000000, 0.0015940800000000 ] - [ 0.0018160400000000, 0.0002993200000000, 0.0015780600000000 ] - [ -0.0012353200000000, 0.0014613100000000, 0.0015854600000000 ] - [ -0.0037886600000000, -0.0006173700000000, 0.0017229300000000 ] - [ -0.0003387600000000, 0.0008521400000000, -0.0004953200000000 ] - [ -0.0003105300000000, 0.0005381600000000, 0.0003303900000000 ] - [ -0.0001577500000000, -0.0029373800000000, 0.0009783800000000 ] - [ 0.0000512300000000, -0.0001041900000000, -0.0000064600000000 ] - [ -0.0001293200000000, -0.0000074200000000, -0.0000606900000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000777300000000, 0.0001157900000000, 0.0001579300000000 ] - [ 0.0002214000000000, -0.0000320600000000, 0.0008997300000000 ] - [ 0.0001078000000000, 0.0000927000000000, 0.0001714000000000 ] - [ 0.0000547800000000, 0.0000666400000000, 0.0001716100000000 ] - [ -0.0003141500000000, -0.0000175700000000, 0.0033922000000000 ] - [ 0.0001969800000000, 0.0000395900000000, 0.0001788000000000 ] - [ -0.0003431700000000, 0.0000841600000000, 0.0011477100000000 ] - [ 0.0005835800000000, -0.0001986100000000, 0.0010887700000000 ] - [ 0.0003099000000000, 0.0004921300000000, 0.0007541900000000 ] - [ 0.0000606500000000, -0.0003383000000000, 0.0010792300000000 ] - [ 0.0000631500000000, 0.0004422700000000, 0.0010189800000000 ] - [ 0.0005019600000000, 0.0001299300000000, 0.0006871300000000 ] - [ 0.0001589300000000, 0.0001544100000000, 0.0002317400000000 ] - [ -0.0000259900000000, 0.0001106800000000, 0.0002390700000000 ] - [ -0.0001036100000000, -0.0004770900000000, 0.0035875400000000 ] - [ -0.0000981900000000, -0.0001483100000000, 0.0001539200000000 ] - [ 0.0002321100000000, -0.0001136100000000, 0.0001666200000000 ] - [ 0.0001507500000000, 0.0003898200000000, 0.0009429700000000 ] - [ 0.0000943800000000, -0.0000730900000000, -0.0001708300000000 ] - [ -0.0000569400000000, 0.0000503700000000, -0.0001967400000000 ] - [ -0.0003383000000000, -0.0000416300000000, -0.0003822900000000 ] - [ 0.0002354200000000, 0.0000319600000000, -0.0003264200000000 ] - [ 0.0002236000000000, -0.0003676900000000, -0.0004879400000000 ] - [ -0.0001352600000000, -0.0000530600000000, -0.0003017200000000 ] - [ 0.0001554800000000, 0.0000706500000000, -0.0004130200000000 ] - [ -0.0000929400000000, 0.0000665400000000, -0.0002804000000000 ] - [ -0.0000048700000000, -0.0001422600000000, -0.0002976300000000 ] - [ -0.0000030700000000, 0.0000676500000000, -0.0003462200000000 ] - [ -0.0000281600000000, -0.0000737400000000, -0.0002317300000000 ] - [ 0.0000848900000000, 0.0000087600000000, -0.0002140500000000 ] - [ 0.0000670800000000, 0.0000270000000000, -0.0003312100000000 ] - [ -0.0000278800000000, 0.0003565600000000, -0.0004929200000000 ] - [ -0.0001837300000000, 0.0000402700000000, -0.0003066900000000 ] - [ 0.0001619800000000, 0.0000788400000000, -0.0001120500000000 ] - [ -0.0000791500000000, -0.0002246800000000, -0.0001373000000000 ] - [ -0.0002598200000000, -0.0001300700000000, -0.0003224200000000 ] - [ -0.0002669300000000, -0.0000498200000000, 0.0005453600000000 ] - [ 0.0007120400000000, 0.0000964700000000, 0.0000365000000000 ] - [ -0.0010198200000000, 0.0015392100000000, -0.0125301900000000 ] - [ 0.0006756800000000, -0.0017423800000000, 0.0013521000000000 ] - [ 0.0013022600000000, 0.0014407800000000, 0.0013516800000000 ] - [ 0.0022602000000000, -0.0001960800000000, -0.0016217300000000 ] - [ -0.0010783300000000, 0.0010274600000000, -0.0015577700000000 ] - [ -0.0015687500000000, -0.0008690700000000, -0.0015566800000000 ] - [ -0.0000294300000000, -0.0000301700000000, -0.0014682400000000 ] - [ 0.0000287500000000, 0.0000067700000000, -0.0000833400000000 ] - [ 0.0006531200000000, 0.0018083400000000, -0.0014170700000000 ] - [ -0.0017868000000000, -0.0001557200000000, -0.0007094800000000 ] - [ 0.0013092700000000, -0.0014705400000000, -0.0014098300000000 ] - [ -0.0010451700000000, 0.0024827700000000, -0.0000352300000000 ] - [ -0.0009048200000000, -0.0029130500000000, 0.0000294700000000 ] - [ 0.0017496700000000, 0.0000574100000000, 0.0000287400000000 ] - [ -0.0001658100000000, -0.0002263900000000, 0.0011105200000000 ] - [ 0.0004462800000000, 0.0005522000000000, 0.0006022600000000 ] - [ 0.0012793800000000, -0.0023232800000000, 0.0001705500000000 ] - [ 0.0014058000000000, 0.0022977300000000, 0.0001781900000000 ] - [ -0.0024126200000000, 0.0000376000000000, 0.0008725500000000 ] - [ -0.0007093400000000, -0.0018439100000000, 0.0019767500000000 ] - [ 0.0019644800000000, 0.0002915300000000, 0.0018733900000000 ] - [ -0.0012198300000000, 0.0015386200000000, 0.0018732900000000 ] - [ -0.0019323600000000, -0.0002508500000000, -0.0018368100000000 ] - [ 0.0004820300000000, -0.0011311800000000, 0.0009934600000000 ] - [ -0.0007285100000000, 0.0009684200000000, 0.0009933200000000 ] - [ -0.0011760400000000, -0.0015674500000000, -0.0018999300000000 ] - [ 0.0001643800000000, 0.0000308700000000, 0.0006856300000000 ] - [ 0.0001193500000000, 0.0001087700000000, 0.0007345800000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005653900000000, -0.0005726900000000, 0.0002309800000000 ] - [ -0.0015637100000000, 0.0007440300000000, -0.0003536100000000 ] - [ 0.0001319200000000, 0.0007163200000000, -0.0000486900000000 ] - [ 0.0041356500000000, 0.0025260400000000, -0.0018050400000000 ] - [ 0.0102282300000000, 0.0010061100000000, 0.0043294700000000 ] - [ 0.0061857800000000, -0.0035624700000000, -0.0027518900000000 ] - [ -0.0006849700000000, -0.0006826500000000, 0.0003452500000000 ] - [ -0.0014117400000000, 0.0007023700000000, -0.0002403400000000 ] - [ 0.0000950800000000, 0.0008734200000000, 0.0000674300000000 ] - [ 0.0042860700000000, 0.0024836600000000, -0.0017829300000000 ] - [ 0.0060185300000000, -0.0035652300000000, -0.0026441200000000 ] - [ 0.0105986500000000, 0.0012116400000000, 0.0046574300000000 ] - [ -0.0003243100000000, 0.0005558000000000, -0.0000667300000000 ] - [ -0.0000224000000000, 0.0000882300000000, -0.0001004100000000 ] - [ -0.0004003300000000, -0.0001623500000000, 0.0003666900000000 ] - [ -0.0000145700000000, -0.0001438300000000, 0.0000246300000000 ] - [ -0.0006773700000000, -0.0007833500000000, -0.0006563600000000 ] - [ -0.0007219400000000, 0.0003323500000000, 0.0004291000000000 ] - [ 0.0003860800000000, -0.0000403300000000, -0.0003795100000000 ] - [ 0.0002659400000000, -0.0001443100000000, 0.0002544100000000 ] - [ 0.0001074600000000, 0.0002043900000000, 0.0001354700000000 ] - [ -0.0000770500000000, -0.0001410200000000, -0.0001547500000000 ] - [ -0.0000851300000000, -0.0000822600000000, 0.0000337100000000 ] - [ -0.0003077300000000, 0.0000475400000000, -0.0000518900000000 ] - [ 0.0004543500000000, 0.0000982500000000, -0.0003851600000000 ] - [ 0.0001115400000000, -0.0001553100000000, 0.0002476900000000 ] - [ 0.0001918200000000, 0.0000757600000000, 0.0001274500000000 ] - [ -0.0002305800000000, -0.0001875800000000, -0.0000392900000000 ] - [ -0.0001906600000000, -0.0000631900000000, 0.0000634100000000 ] - [ -0.0000468300000000, 0.0000749500000000, 0.0001479400000000 ] - [ -0.0003933100000000, 0.0003776300000000, -0.0002003000000000 ] - [ 0.0001661200000000, 0.0001167200000000, -0.0002338600000000 ] - [ -0.0005176300000000, -0.0000146400000000, 0.0002347800000000 ] - [ 0.0001725900000000, -0.0001704000000000, 0.0001584300000000 ] - [ -0.0008382600000000, 0.0001840800000000, 0.0005635000000000 ] - [ -0.0007441700000000, -0.0006037000000000, -0.0005204400000000 ] - [ -0.0024498400000000, -0.0000196000000000, 0.0000068600000000 ] - [ -0.0024512700000000, -0.0000165800000000, -0.0000069400000000 ] - [ 0.0018192800000000, 0.0011318600000000, -0.0003584800000000 ] - [ 0.0008283100000000, -0.0045561500000000, 0.0027832600000000 ] - [ 0.0001054200000000, 0.0037284100000000, 0.0023457200000000 ] - [ 0.0057160100000000, 0.0005221400000000, -0.0035511000000000 ] - [ -0.0005721000000000, -0.0008880300000000, -0.0003944000000000 ] - [ -0.0023566400000000, 0.0006802100000000, -0.0008250500000000 ] - [ 0.0005331800000000, 0.0000909000000000, -0.0005627200000000 ] - [ 0.0000906600000000, 0.0000029400000000, -0.0005644000000000 ] - [ 0.0006165000000000, 0.0019402300000000, -0.0014443000000000 ] - [ -0.0018422000000000, -0.0003074200000000, -0.0016861500000000 ] - [ 0.0011413000000000, -0.0016226500000000, -0.0016329600000000 ] - [ -0.0010359700000000, 0.0014344500000000, -0.0007469300000000 ] - [ -0.0010098100000000, -0.0017180400000000, -0.0004638700000000 ] - [ 0.0041210000000000, -0.0001628300000000, 0.0012103600000000 ] - [ 0.0000894700000000, -0.0000000700000000, 0.0005645700000000 ] - [ 0.0005352500000000, 0.0000923200000000, 0.0005626500000000 ] - [ 0.0015896300000000, -0.0031095300000000, -0.0007464200000000 ] - [ 0.0016130100000000, 0.0028276100000000, -0.0004610300000000 ] - [ -0.0011309100000000, -0.0001633600000000, 0.0012077200000000 ] - [ -0.0007887000000000, -0.0017203900000000, 0.0017306700000000 ] - [ 0.0020275000000000, 0.0003052900000000, 0.0014894800000000 ] - [ -0.0013264800000000, 0.0014220600000000, 0.0015435700000000 ] - [ -0.0423027800000000, 0.0000009500000000, -0.0000027500000000 ] - [ 0.0007688700000000, -0.0006925900000000, 0.0000475900000000 ] - [ 0.0009611300000000, 0.0000002400000000, 0.0000485500000000 ] - [ 0.0007715900000000, -0.0006969900000000, -0.0000477100000000 ] - [ 0.0009603000000000, -0.0000011800000000, -0.0000480000000000 ] - [ -0.0007394100000000, 0.0001518100000000, -0.0000002000000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004325900000000, 0.0001990200000000, 0.0007352600000000 ] - [ -0.0003886600000000, 0.0002751200000000, 0.0007352600000000 ] - [ -0.0000439400000000, -0.0004741500000000, 0.0007352600000000 ] - [ -0.0020979100000000, -0.0046560500000000, 0.0068938800000000 ] - [ 0.0050812100000000, 0.0005111800000000, 0.0068938800000000 ] - [ -0.0029833000000000, 0.0041448700000000, 0.0068938800000000 ] - [ 0.0003183200000000, 0.0000886000000000, 0.0008512000000000 ] - [ -0.0002358900000000, 0.0002313700000000, 0.0008512000000000 ] - [ -0.0000824300000000, -0.0003199800000000, 0.0008512000000000 ] - [ -0.0020314100000000, -0.0048778100000000, 0.0070269200000000 ] - [ -0.0032086000000000, 0.0041981600000000, 0.0070269200000000 ] - [ 0.0052400200000000, 0.0006796500000000, 0.0070269200000000 ] - [ -0.0001140100000000, 0.0002017300000000, -0.0001329600000000 ] - [ -0.0001177000000000, -0.0001996000000000, -0.0001329600000000 ] - [ 0.0002317100000000, -0.0000021300000000, -0.0001329600000000 ] - [ -0.0001253600000000, 0.0005725700000000, -0.0004410000000000 ] - [ -0.0004331800000000, -0.0003948500000000, -0.0004410000000000 ] - [ 0.0005585400000000, -0.0001777200000000, -0.0004410000000000 ] - [ 0.0001181800000000, -0.0000386500000000, -0.0013577500000000 ] - [ -0.0000256200000000, 0.0001216700000000, -0.0013577500000000 ] - [ -0.0000925600000000, -0.0000830200000000, -0.0013577500000000 ] - [ 0.0001633400000000, 0.0002115900000000, -0.0007628500000000 ] - [ 0.0001015700000000, -0.0002472500000000, -0.0007628500000000 ] - [ -0.0002649100000000, 0.0000356600000000, -0.0007628500000000 ] - [ 0.0001885000000000, 0.0000994700000000, -0.0013635300000000 ] - [ -0.0001803900000000, 0.0001135100000000, -0.0013635300000000 ] - [ -0.0000081100000000, -0.0002129800000000, -0.0013635300000000 ] - [ 0.0000098700000000, 0.0001679100000000, -0.0006478200000000 ] - [ -0.0001503500000000, -0.0000754100000000, -0.0006478200000000 ] - [ 0.0001404800000000, -0.0000925000000000, -0.0006478200000000 ] - [ -0.0001820300000000, 0.0000244400000000, -0.0002663700000000 ] - [ 0.0000698500000000, -0.0001698600000000, -0.0002663700000000 ] - [ 0.0001121800000000, 0.0001454200000000, -0.0002663700000000 ] - [ 0.0000619000000000, 0.0005436900000000, -0.0003086700000000 ] - [ 0.0004398900000000, -0.0003254500000000, -0.0003086700000000 ] - [ -0.0005018000000000, -0.0002182300000000, -0.0003086700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056831300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057363700000000 ] - [ -0.0036866800000000, 0.0001208300000000, -0.0002901200000000 ] - [ 0.0017387000000000, -0.0032531700000000, -0.0002901200000000 ] - [ 0.0019479800000000, 0.0031323400000000, -0.0002901200000000 ] - [ 0.0001823400000000, -0.0004949500000000, -0.0034613000000000 ] - [ 0.0003374700000000, 0.0004053800000000, -0.0034613000000000 ] - [ -0.0005198100000000, 0.0000895700000000, -0.0034613000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016463200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002255900000000 ] - [ 0.0006390700000000, 0.0019151100000000, -0.0008840500000000 ] - [ -0.0019780700000000, -0.0004041000000000, -0.0008840500000000 ] - [ 0.0013390000000000, -0.0015110100000000, -0.0008840500000000 ] - [ -0.0016183000000000, 0.0030524000000000, 0.0009129300000000 ] - [ -0.0018343000000000, -0.0029276900000000, 0.0009129300000000 ] - [ 0.0034526100000000, -0.0001247100000000, 0.0009129300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013537700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005205900000000 ] - [ 0.0010067900000000, -0.0014924400000000, 0.0009137500000000 ] - [ 0.0007890900000000, 0.0016181300000000, 0.0009137500000000 ] - [ -0.0017958800000000, -0.0001256900000000, 0.0009137500000000 ] - [ -0.0007652800000000, -0.0017467200000000, 0.0022921200000000 ] - [ 0.0018953500000000, 0.0002106000000000, 0.0022921200000000 ] - [ -0.0011300600000000, 0.0015361200000000, 0.0022921200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0451168400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000815300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013650900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001777600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012708800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027792500000000 ]