# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f888a40-8194-4a17-8604-e2a8419cf6ad/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 CaAl2B2O7 / R-3c (167) / materials id 557689](https://mdr.nims.go.jp/datasets/c92f0a93-fe46-48fc-8ade-1a61c4864ff8) ## 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: - [ 2.414581766666669, 1.394059429999999, 15.531598876666649 ] # a - [ -2.414581763333330, 1.394059429999999, 15.531598876666649 ] # b - [ -0.000000003333331, -2.788118860000001, 15.531598876666649 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 40.078000 - symbol: Al # 3 coordinates: [ 0.713868170000000, 0.713868160000000, 0.713868170000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.213868170000000, 0.213868170000001, 0.213868170000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.286131830000000, 0.286131830000001, 0.286131830000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.786131840000000, 0.786131830000000, 0.786131840000000 ] mass: 26.981539 - symbol: B # 7 coordinates: [ 0.365446720000000, 0.365446730000000, 0.365446720000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.134553280000000, 0.134553280000000, 0.134553280000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.634553270000000, 0.634553280000001, 0.634553270000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.865446730000000, 0.865446720000000, 0.865446730000000 ] mass: 10.811000 - symbol: O # 11 coordinates: [ 0.130185030000000, 0.900485700000000, 0.562955650000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.630185030000000, 0.062955640000000, 0.400485700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.369814970000000, 0.937044350000001, 0.599514300000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.437044360000000, 0.869814970000000, 0.099514310000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.869814970000000, 0.099514310000000, 0.437044360000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.900485700000000, 0.562955650000000, 0.130185030000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.062955640000000, 0.400485700000000, 0.630185030000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.937044350000000, 0.599514300000001, 0.369814970000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.400485700000000, 0.630185030000000, 0.062955640000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.099514310000000, 0.437044360000000, 0.869814970000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.562955650000000, 0.130185030000001, 0.900485700000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.750000000000000, 0.749999990000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.599514300000000, 0.369814970000001, 0.937044350000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.250000000000000, 0.250000000000001, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.207075199211570, 0.119554921931514, 0.021461623879181 ] # a* - [ -0.207075199211570, 0.119554922426651, 0.021461623879181 ] # b* - [ 0.000000000000000, -0.239109844358166, 0.021461623879181 ] # c*unit_cell: lattice: - [ 4.829163530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.414581760000000, 4.182178290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 46.594796629999998 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 40.078000 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.047201500000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.213868170000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.286131830000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.119465170000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.380534830000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.547201500000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.619465170000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.452798500000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.713868170000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.880534830000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.952798500000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786131830000000 ] mass: 26.981539 reduced_to: 10 - symbol: B # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.032113390000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.134553280000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.301219940000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.198780060000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.365446720000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.467886610000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.634553280000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.532113390000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.698780060000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.801219940000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.967886610000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865446720000000 ] mass: 10.811000 reduced_to: 22 - symbol: O # 31 coordinates: [ 0.932309570000000, 0.634919810000000, 0.197875460000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.598976240000000, 0.630723090000000, 0.031208790000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.067690430000000, 0.702610240000000, 0.302124540000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.301586480000000, 0.035943570000000, 0.135457880000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.734357090000000, 0.698413520000000, 0.135457880000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.702610240000000, 0.067690430000000, 0.197875460000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.031746850000000, 0.401023760000000, 0.031208790000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.634919810000000, 0.932309570000000, 0.302124540000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.369276910000000, 0.968253150000000, 0.031208790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.964056430000000, 0.265642910000000, 0.135457880000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.365080190000000, 0.297389760000000, 0.197875460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.297389760000000, 0.365080190000000, 0.302124540000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.598976240000000, 0.968253150000000, 0.531208790000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 46 coordinates: [ 0.265642910000000, 0.964056430000000, 0.364542120000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 47 coordinates: [ 0.734357090000000, 0.035943570000000, 0.635457880000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.968253150000000, 0.369276910000000, 0.468791210000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 49 coordinates: [ 0.401023760000000, 0.031746850000000, 0.468791210000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 50 coordinates: [ 0.369276910000000, 0.401023760000000, 0.531208790000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 51 coordinates: [ 0.698413520000000, 0.734357090000000, 0.364542120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.301586480000000, 0.265642910000000, 0.635457880000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 53 coordinates: [ 0.035943570000000, 0.301586480000000, 0.364542120000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 54 coordinates: [ 0.630723090000000, 0.598976240000000, 0.468791210000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 55 coordinates: [ 0.031746850000000, 0.630723090000000, 0.531208790000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 57 coordinates: [ 0.964056430000000, 0.698413520000000, 0.635457880000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 59 coordinates: [ 0.265642910000000, 0.301586480000000, 0.864542120000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 60 coordinates: [ 0.932309570000000, 0.297389760000000, 0.697875460000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 61 coordinates: [ 0.401023760000000, 0.369276910000000, 0.968791210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.634919810000000, 0.702610240000000, 0.802124540000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 63 coordinates: [ 0.067690430000000, 0.365080190000000, 0.802124540000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 64 coordinates: [ 0.035943570000000, 0.734357090000000, 0.864542120000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 65 coordinates: [ 0.365080190000000, 0.067690430000000, 0.697875460000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.968253150000000, 0.598976240000000, 0.968791210000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 67 coordinates: [ 0.702610240000000, 0.634919810000000, 0.697875460000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 68 coordinates: [ 0.297389760000000, 0.932309570000000, 0.802124540000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 69 coordinates: [ 0.698413520000000, 0.964056430000000, 0.864542120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 71 coordinates: [ 0.630723090000000, 0.031746850000000, 0.968791210000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 4.829163530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.414581760000000, 4.182178290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 46.594796629999998 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 40.078000 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.047201500000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.213868170000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.286131830000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.119465170000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.380534830000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.547201500000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.619465170000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.452798500000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.713868170000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.880534830000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.952798500000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786131830000000 ] mass: 26.981539 reduced_to: 10 - symbol: B # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.032113390000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.134553280000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.301219940000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.198780060000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.365446720000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.467886610000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.634553280000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.532113390000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.698780060000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.801219940000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.967886610000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865446720000000 ] mass: 10.811000 reduced_to: 22 - symbol: O # 31 coordinates: [ 0.932309570000000, 0.634919810000000, 0.197875460000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.598976240000000, 0.630723090000000, 0.031208790000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.067690430000000, 0.702610240000000, 0.302124540000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.301586480000000, 0.035943570000000, 0.135457880000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.734357090000000, 0.698413520000000, 0.135457880000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.702610240000000, 0.067690430000000, 0.197875460000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.031746850000000, 0.401023760000000, 0.031208790000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.634919810000000, 0.932309570000000, 0.302124540000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.369276910000000, 0.968253150000000, 0.031208790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.964056430000000, 0.265642910000000, 0.135457880000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.365080190000000, 0.297389760000000, 0.197875460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.297389760000000, 0.365080190000000, 0.302124540000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.598976240000000, 0.968253150000000, 0.531208790000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 46 coordinates: [ 0.265642910000000, 0.964056430000000, 0.364542120000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 47 coordinates: [ 0.734357090000000, 0.035943570000000, 0.635457880000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.968253150000000, 0.369276910000000, 0.468791210000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 49 coordinates: [ 0.401023760000000, 0.031746850000000, 0.468791210000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 50 coordinates: [ 0.369276910000000, 0.401023760000000, 0.531208790000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 51 coordinates: [ 0.698413520000000, 0.734357090000000, 0.364542120000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.301586480000000, 0.265642910000000, 0.635457880000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 53 coordinates: [ 0.035943570000000, 0.301586480000000, 0.364542120000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 54 coordinates: [ 0.630723090000000, 0.598976240000000, 0.468791210000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 55 coordinates: [ 0.031746850000000, 0.630723090000000, 0.531208790000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 57 coordinates: [ 0.964056430000000, 0.698413520000000, 0.635457880000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 59 coordinates: [ 0.265642910000000, 0.301586480000000, 0.864542120000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 60 coordinates: [ 0.932309570000000, 0.297389760000000, 0.697875460000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 61 coordinates: [ 0.401023760000000, 0.369276910000000, 0.968791210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.634919810000000, 0.702610240000000, 0.802124540000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 63 coordinates: [ 0.067690430000000, 0.365080190000000, 0.802124540000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 64 coordinates: [ 0.035943570000000, 0.734357090000000, 0.864542120000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 65 coordinates: [ 0.365080190000000, 0.067690430000000, 0.697875460000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.968253150000000, 0.598976240000000, 0.968791210000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 67 coordinates: [ 0.702610240000000, 0.634919810000000, 0.697875460000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 68 coordinates: [ 0.297389760000000, 0.932309570000000, 0.802124540000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 69 coordinates: [ 0.698413520000000, 0.964056430000000, 0.864542120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 71 coordinates: [ 0.630723090000000, 0.031746850000000, 0.968791210000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 44displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0594117900000000, -0.0000008700000000, -0.0000100900000000 ] - [ -0.0000000200000000, -0.0000009800000000, 0.0000071900000000 ] - [ -0.0000007200000000, 0.0000012700000000, -0.0000065300000000 ] - [ 0.0000010800000000, 0.0000005400000000, -0.0000009000000000 ] - [ -0.0000019000000000, -0.0000006000000000, 0.0000057500000000 ] - [ -0.0000004300000000, -0.0000031800000000, -0.0000057000000000 ] - [ 0.0055952500000000, 0.0039810800000000, 0.0001311300000000 ] - [ -0.0000021200000000, -0.0000050000000000, 0.0000520900000000 ] - [ 0.0000002700000000, -0.0000004900000000, -0.0000544200000000 ] - [ -0.0000025200000000, -0.0000349600000000, -0.0000843100000000 ] - [ 0.0000044500000000, 0.0000008100000000, 0.0000789900000000 ] - [ -0.0000019600000000, -0.0000016400000000, 0.0000909800000000 ] - [ 0.0000019200000000, 0.0000025100000000, -0.0000818900000000 ] - [ 0.0000017500000000, 0.0000020000000000, -0.0000871500000000 ] - [ 0.0000020600000000, 0.0000024200000000, 0.0000563100000000 ] - [ -0.0000019900000000, -0.0000377000000000, 0.0000761400000000 ] - [ 0.0055688500000000, 0.0038320700000000, -0.0001230600000000 ] - [ 0.0000024800000000, 0.0000023200000000, -0.0000558300000000 ] - [ 0.0130224600000000, -0.0090425300000000, 0.0000690700000000 ] - [ -0.0000137000000000, 0.0000116100000000, -0.0000024600000000 ] - [ 0.0000034400000000, 0.0000014200000000, -0.0000031600000000 ] - [ -0.0000054800000000, -0.0000005600000000, 0.0000023900000000 ] - [ 0.0000010200000000, 0.0000005200000000, 0.0000023600000000 ] - [ -0.0000001000000000, 0.0000007600000000, -0.0000026300000000 ] - [ -0.0000009600000000, 0.0000066900000000, -0.0000027300000000 ] - [ 0.0000010600000000, 0.0000007800000000, 0.0000021600000000 ] - [ -0.0000021800000000, 0.0000003200000000, 0.0000024000000000 ] - [ 0.0000030500000000, -0.0000027300000000, -0.0000028300000000 ] - [ 0.0129521600000000, -0.0087509000000000, -0.0000695300000000 ] - [ -0.0000115100000000, 0.0000138700000000, 0.0000021300000000 ] - [ 0.0000453100000000, 0.0000684200000000, 0.0000058100000000 ] - [ 0.0025919500000000, 0.0031556800000000, -0.0057507100000000 ] - [ -0.0000771400000000, -0.0000086900000000, -0.0000034100000000 ] - [ 0.0000619100000000, -0.0000298500000000, -0.0000100200000000 ] - [ -0.0000372500000000, -0.0000588800000000, -0.0000285800000000 ] - [ 0.0000388400000000, -0.0000699800000000, 0.0000049900000000 ] - [ 0.0032311000000000, 0.0002867900000000, -0.0048446300000000 ] - [ 0.0000307400000000, 0.0000699200000000, -0.0000029900000000 ] - [ 0.0057869000000000, 0.0024016500000000, 0.0108985100000000 ] - [ -0.0000167900000000, 0.0000721500000000, -0.0000005800000000 ] - [ -0.0000759800000000, 0.0000204200000000, -0.0000066800000000 ] - [ -0.0001346400000000, -0.0008428600000000, -0.0000141700000000 ] - [ 0.0000435200000000, -0.0000602600000000, -0.0000043600000000 ] - [ 0.0000000100000000, 0.0000004600000000, 0.0000003500000000 ] - [ 0.0000461400000000, 0.0000486100000000, -0.0000236600000000 ] - [ 0.0000645100000000, 0.0000181800000000, 0.0000135300000000 ] - [ -0.0000661900000000, -0.0000269700000000, -0.0000080500000000 ] - [ 0.0000650500000000, -0.0000184800000000, 0.0000262100000000 ] - [ -0.0000418700000000, -0.0000481800000000, 0.0000217500000000 ] - [ 0.0000207100000000, -0.0000637300000000, -0.0000234900000000 ] - [ -0.0000218600000000, -0.0000570500000000, 0.0000196800000000 ] - [ 0.0000181000000000, 0.0000646100000000, -0.0000123300000000 ] - [ -0.0000480700000000, 0.0000447900000000, 0.0000128300000000 ] - [ -0.0000180800000000, 0.0000641300000000, 0.0000246900000000 ] - [ -0.0000653000000000, 0.0000195900000000, -0.0000271700000000 ] - [ 0.0000007500000000, 0.0000004900000000, 0.0000130400000000 ] - [ 0.0000440600000000, -0.0000547400000000, -0.0000180600000000 ] - [ -0.0000001600000000, -0.0000004000000000, -0.0000139700000000 ] - [ 0.0000535000000000, 0.0000385200000000, 0.0000033700000000 ] - [ 0.0000780600000000, 0.0000052500000000, 0.0000046400000000 ] - [ 0.0025261000000000, 0.0033055400000000, -0.0058454600000000 ] - [ 0.0000804800000000, -0.0000127400000000, 0.0000007500000000 ] - [ -0.0000486300000000, -0.0000637800000000, -0.0000023200000000 ] - [ 0.0000176000000000, -0.0000630100000000, 0.0000240600000000 ] - [ -0.0000329400000000, -0.0000669000000000, 0.0000057700000000 ] - [ 0.0032758800000000, 0.0002703300000000, -0.0048734600000000 ] - [ -0.0000478500000000, 0.0000598100000000, -0.0000001200000000 ] - [ -0.0000350300000000, 0.0000716800000000, -0.0000042000000000 ] - [ -0.0000687600000000, 0.0000037300000000, 0.0000186900000000 ] - [ 0.0000007200000000, 0.0000004000000000, -0.0000012100000000 ] - [ 0.0051404200000000, 0.0023099600000000, 0.0104213100000000 ] - [ -0.0001297200000000, -0.0008334300000000, 0.0000138100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1208761700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038881300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038815200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038879600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038949800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038785900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026889400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051692000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050684000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049783200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051895400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051992700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050423700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050311000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051724300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051290900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026126000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050645400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051760600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011221000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010471200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010380400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010374800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010476900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010483700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010377300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010378600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010480900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050275200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011094400000000 ] - [ 0.0004010200000000, -0.0002668100000000, -0.0019171500000000 ] - [ -0.0086922800000000, -0.0109272900000000, 0.0216425800000000 ] - [ -0.0001455600000000, 0.0004444400000000, -0.0018895500000000 ] - [ 0.0001111400000000, 0.0004207100000000, -0.0018837000000000 ] - [ 0.0003087800000000, -0.0003066000000000, -0.0018837000000000 ] - [ -0.0004315800000000, -0.0002138900000000, -0.0019171500000000 ] - [ -0.0051171700000000, 0.0129913800000000, 0.0216425800000000 ] - [ 0.0004576800000000, -0.0000961600000000, -0.0018895500000000 ] - [ 0.0138094600000000, -0.0020640900000000, 0.0216425800000000 ] - [ -0.0004199100000000, -0.0001141100000000, -0.0018837000000000 ] - [ 0.0000305600000000, 0.0004807000000000, -0.0019171500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041124600000000 ] - [ -0.0003121200000000, -0.0003482800000000, -0.0018895500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047975300000000 ] - [ 0.0004031000000000, -0.0002768500000000, -0.0019472900000000 ] - [ -0.0000395000000000, 0.0004882800000000, -0.0019043300000000 ] - [ -0.0001278700000000, 0.0004376200000000, -0.0018975500000000 ] - [ 0.0001303000000000, 0.0004386700000000, -0.0018609800000000 ] - [ 0.0003147500000000, -0.0003321800000000, -0.0018609800000000 ] - [ -0.0004413100000000, -0.0002106700000000, -0.0019472900000000 ] - [ 0.0004426100000000, -0.0002099300000000, -0.0019043300000000 ] - [ 0.0004429200000000, -0.0001080800000000, -0.0018975500000000 ] - [ -0.0004031100000000, -0.0002783500000000, -0.0019043300000000 ] - [ -0.0004450500000000, -0.0001064900000000, -0.0018609800000000 ] - [ 0.0000382100000000, 0.0004875200000000, -0.0019472900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047709500000000 ] - [ -0.0003150600000000, -0.0003295400000000, -0.0018975500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048003800000000 ] - [ 0.0003972200000000, -0.0002559500000000, -0.0018905500000000 ] - [ -0.0000278400000000, 0.0004795900000000, -0.0019192900000000 ] - [ -0.0085243100000000, -0.0105514700000000, 0.0213895100000000 ] - [ 0.0001486700000000, 0.0004440500000000, -0.0018854300000000 ] - [ 0.0003102200000000, -0.0003507800000000, -0.0018854300000000 ] - [ -0.0004202700000000, -0.0002160300000000, -0.0018905500000000 ] - [ 0.0004292600000000, -0.0002156900000000, -0.0019192900000000 ] - [ -0.0048756900000000, 0.0126580100000000, 0.0213895100000000 ] - [ -0.0004014200000000, -0.0002639100000000, -0.0019192900000000 ] - [ -0.0004589000000000, -0.0000932700000000, -0.0018854300000000 ] - [ 0.0000230500000000, 0.0004719800000000, -0.0018905500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047954400000000 ] - [ 0.0134000000000000, -0.0021065400000000, 0.0213895100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041032700000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055761300000000, -0.0039591800000000, -0.0000573000000000 ] - [ -0.0000044900000000, -0.0000379200000000, 0.0000052600000000 ] - [ -0.0000049100000000, -0.0000004700000000, -0.0000075400000000 ] - [ -0.0000003500000000, 0.0000004800000000, -0.0000014400000000 ] - [ -0.0000034000000000, 0.0000002100000000, 0.0000054500000000 ] - [ -0.0000032400000000, 0.0000031300000000, -0.0000071000000000 ] - [ -0.2124030400000000, -0.0017971300000000, 0.0033045500000000 ] - [ -0.0000059900000000, 0.0000040100000000, 0.0000464100000000 ] - [ 0.0000010700000000, 0.0000055400000000, -0.0000497700000000 ] - [ 0.0007330700000000, 0.0000166700000000, -0.0000620800000000 ] - [ 0.0000032400000000, 0.0000068100000000, 0.0000671100000000 ] - [ 0.0000047700000000, -0.0000034700000000, 0.0000832400000000 ] - [ 0.0000076600000000, 0.0000020400000000, -0.0000737300000000 ] - [ -0.0000012400000000, 0.0000023400000000, -0.0000798300000000 ] - [ -0.0000022600000000, 0.0000077500000000, 0.0000454400000000 ] - [ -0.0000088800000000, 0.0000019700000000, 0.0000655600000000 ] - [ 0.0011297100000000, 0.0000067700000000, -0.0000735100000000 ] - [ 0.0000038400000000, -0.0000059500000000, -0.0000490200000000 ] - [ 0.0544168800000000, 0.0216492300000000, -0.0001633800000000 ] - [ -0.0002956800000000, 0.0002425600000000, 0.0000026200000000 ] - [ 0.0000075400000000, -0.0000026400000000, -0.0000031500000000 ] - [ 0.0000107500000000, -0.0000091400000000, 0.0000028900000000 ] - [ 0.0000013800000000, -0.0000050400000000, 0.0000026100000000 ] - [ -0.0000007600000000, -0.0000033100000000, -0.0000027300000000 ] - [ 0.0000017000000000, -0.0000052500000000, -0.0000026300000000 ] - [ 0.0000036900000000, 0.0000054700000000, 0.0000024100000000 ] - [ 0.0000035800000000, -0.0000011500000000, 0.0000028300000000 ] - [ 0.0000057400000000, 0.0000024400000000, -0.0000034800000000 ] - [ -0.0025430900000000, -0.0010288400000000, 0.0000024600000000 ] - [ 0.0000063100000000, 0.0000029000000000, 0.0000021300000000 ] - [ 0.0000471700000000, 0.0000758900000000, -0.0000023300000000 ] - [ 0.0400778400000000, -0.0406875200000000, 0.0243172100000000 ] - [ -0.0000832100000000, -0.0000153500000000, 0.0000016600000000 ] - [ 0.0002357100000000, 0.0003119400000000, -0.0005583000000000 ] - [ -0.0002032900000000, -0.0003388400000000, -0.0002261800000000 ] - [ 0.0000262700000000, -0.0000714600000000, 0.0000208400000000 ] - [ 0.0820446900000000, 0.0080029600000000, -0.0401499200000000 ] - [ 0.0000341200000000, 0.0000732100000000, -0.0000017900000000 ] - [ 0.0172023100000000, 0.0160233000000000, 0.0134744700000000 ] - [ 0.0005341300000000, -0.0002042900000000, 0.0007452300000000 ] - [ -0.0000730300000000, 0.0000078800000000, -0.0000032000000000 ] - [ 0.0124968000000000, 0.0001922000000000, -0.0007721200000000 ] - [ 0.0000381400000000, -0.0000621500000000, -0.0000070900000000 ] - [ 0.0000012800000000, -0.0000009700000000, 0.0000017400000000 ] - [ 0.0000395800000000, 0.0000515000000000, -0.0000202100000000 ] - [ 0.0000694500000000, 0.0000108500000000, 0.0000184400000000 ] - [ -0.0000699100000000, -0.0000152200000000, -0.0000141200000000 ] - [ 0.0000661600000000, -0.0000141600000000, 0.0000241900000000 ] - [ -0.0000381600000000, -0.0000485700000000, 0.0000211100000000 ] - [ 0.0000192100000000, -0.0000737100000000, -0.0000284500000000 ] - [ -0.0000190500000000, -0.0000647500000000, 0.0000177100000000 ] - [ 0.0000178500000000, 0.0000767200000000, -0.0000078600000000 ] - [ -0.0000567100000000, 0.0000516700000000, 0.0000090000000000 ] - [ -0.0000171800000000, 0.0000710800000000, 0.0000276900000000 ] - [ -0.0000690100000000, 0.0000184500000000, -0.0000260600000000 ] - [ 0.0000008700000000, -0.0000005800000000, 0.0000152900000000 ] - [ 0.0000400600000000, -0.0000543800000000, -0.0000177700000000 ] - [ -0.0000010700000000, 0.0000001300000000, -0.0000135500000000 ] - [ 0.0000459800000000, 0.0000513800000000, 0.0000181500000000 ] - [ 0.0000826400000000, -0.0000002400000000, 0.0000078500000000 ] - [ -0.0000580900000000, 0.0001528300000000, -0.0016432200000000 ] - [ 0.0000802900000000, -0.0000000600000000, -0.0000055000000000 ] - [ -0.0000585800000000, -0.0000671500000000, 0.0000040300000000 ] - [ 0.0000214300000000, -0.0000625200000000, 0.0000165100000000 ] - [ -0.0000306000000000, -0.0000804000000000, 0.0000007900000000 ] - [ 0.0008878100000000, 0.0004312800000000, 0.0020412500000000 ] - [ -0.0000511400000000, 0.0000674300000000, -0.0000008300000000 ] - [ -0.0000349200000000, 0.0000767100000000, -0.0000037500000000 ] - [ -0.0000649400000000, 0.0000142900000000, 0.0000174600000000 ] - [ 0.0000009000000000, 0.0000004700000000, 0.0000016300000000 ] - [ 0.0003214800000000, 0.0009496900000000, -0.0003183900000000 ] - [ -0.0001429800000000, 0.0000496400000000, 0.0000141100000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0055828500000000, 0.0038539500000000, -0.0000560300000000 ] - [ 0.0000044300000000, 0.0000364600000000, 0.0000064400000000 ] - [ -0.0000007900000000, 0.0000008500000000, -0.0000074100000000 ] - [ -0.0000001200000000, 0.0000008400000000, -0.0000030000000000 ] - [ 0.0000000000000000, -0.0000003800000000, 0.0000036900000000 ] - [ 0.0000007100000000, 0.0000000800000000, -0.0000091900000000 ] - [ 0.2069966600000000, -0.0018026900000000, 0.0032597900000000 ] - [ 0.0000065700000000, -0.0000067800000000, 0.0000565500000000 ] - [ 0.0000025000000000, 0.0000003600000000, -0.0000614600000000 ] - [ -0.0007219000000000, -0.0000138300000000, -0.0000690300000000 ] - [ 0.0000035400000000, 0.0000012100000000, 0.0000765100000000 ] - [ -0.0000036800000000, -0.0000026400000000, 0.0000872400000000 ] - [ 0.0000020700000000, -0.0000002400000000, -0.0000799900000000 ] - [ 0.0000034400000000, -0.0000011500000000, -0.0000895000000000 ] - [ 0.0000003500000000, 0.0000013300000000, 0.0000579500000000 ] - [ 0.0000067700000000, -0.0000048800000000, 0.0000761100000000 ] - [ -0.0011236100000000, -0.0000007600000000, -0.0000838600000000 ] - [ 0.0000017300000000, -0.0000017600000000, -0.0000622100000000 ] - [ -0.0542233500000000, -0.0212300500000000, -0.0001622800000000 ] - [ 0.0002921700000000, -0.0002520400000000, 0.0000028700000000 ] - [ 0.0000033200000000, 0.0000064800000000, -0.0000033200000000 ] - [ -0.0000118000000000, 0.0000107700000000, 0.0000021200000000 ] - [ 0.0000003400000000, 0.0000009400000000, 0.0000020600000000 ] - [ -0.0000056600000000, -0.0000061700000000, -0.0000028600000000 ] - [ 0.0000028700000000, 0.0000094300000000, -0.0000025800000000 ] - [ -0.0000016200000000, 0.0000008600000000, 0.0000017000000000 ] - [ -0.0000046100000000, -0.0000025900000000, 0.0000020700000000 ] - [ -0.0000090200000000, -0.0000058500000000, -0.0000034700000000 ] - [ 0.0025438500000000, 0.0010164800000000, 0.0000026400000000 ] - [ 0.0000024400000000, 0.0000008200000000, 0.0000018500000000 ] - [ 0.0000444000000000, 0.0000511200000000, 0.0000124800000000 ] - [ -0.0410043300000000, 0.0428846800000000, -0.0256039800000000 ] - [ -0.0000742300000000, -0.0000134800000000, 0.0000002300000000 ] - [ -0.0001166800000000, -0.0003420800000000, 0.0005324600000000 ] - [ 0.0001027100000000, 0.0002592700000000, 0.0002117800000000 ] - [ 0.0000347800000000, -0.0000736500000000, -0.0000169700000000 ] - [ -0.0759975300000000, -0.0067972300000000, 0.0369522800000000 ] - [ 0.0000251500000000, 0.0000666900000000, 0.0000014400000000 ] - [ -0.0171460500000000, -0.0161801600000000, -0.0136593900000000 ] - [ -0.0005611500000000, 0.0003248700000000, -0.0007772100000000 ] - [ -0.0000759200000000, 0.0000123300000000, 0.0000075400000000 ] - [ -0.0124602700000000, -0.0001703600000000, -0.0007725900000000 ] - [ 0.0000410600000000, -0.0000641900000000, -0.0000036600000000 ] - [ -0.0000007300000000, -0.0000001100000000, 0.0000018700000000 ] - [ 0.0000446600000000, 0.0000455100000000, -0.0000238300000000 ] - [ 0.0000607200000000, 0.0000171600000000, 0.0000137500000000 ] - [ -0.0000605000000000, -0.0000205400000000, -0.0000120100000000 ] - [ 0.0000652200000000, -0.0000118300000000, 0.0000253700000000 ] - [ -0.0000486300000000, -0.0000395500000000, 0.0000315400000000 ] - [ 0.0000207000000000, -0.0000600200000000, -0.0000235600000000 ] - [ -0.0000194300000000, -0.0000596100000000, 0.0000176300000000 ] - [ 0.0000099800000000, 0.0000601400000000, -0.0000094800000000 ] - [ -0.0000471100000000, 0.0000403000000000, 0.0000109700000000 ] - [ -0.0000164400000000, 0.0000630600000000, 0.0000272300000000 ] - [ -0.0000583100000000, 0.0000206800000000, -0.0000295300000000 ] - [ 0.0000005200000000, 0.0000001100000000, 0.0000156900000000 ] - [ 0.0000418300000000, -0.0000514500000000, -0.0000154000000000 ] - [ 0.0000001200000000, 0.0000000100000000, -0.0000128700000000 ] - [ 0.0000429900000000, 0.0000417400000000, 0.0000156600000000 ] - [ 0.0000763000000000, 0.0000082200000000, 0.0000034000000000 ] - [ -0.0000818400000000, -0.0001882500000000, 0.0016961000000000 ] - [ 0.0000848800000000, -0.0000014600000000, -0.0000038100000000 ] - [ -0.0000478300000000, -0.0000549400000000, 0.0000031500000000 ] - [ 0.0000167800000000, -0.0000608200000000, 0.0000172400000000 ] - [ -0.0000257400000000, -0.0000699600000000, 0.0000009200000000 ] - [ -0.0008420200000000, -0.0002991500000000, -0.0019746100000000 ] - [ -0.0000434600000000, 0.0000593500000000, 0.0000016200000000 ] - [ -0.0000239700000000, 0.0000738300000000, 0.0000020700000000 ] - [ -0.0000644000000000, 0.0000128000000000, 0.0000142200000000 ] - [ 0.0000004900000000, 0.0000000500000000, 0.0000014300000000 ] - [ -0.0002246200000000, -0.0010407700000000, 0.0003636700000000 ] - [ 0.0001431200000000, -0.0000513800000000, 0.0000137900000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0027187500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050607300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051125500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051169700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051225700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051113900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4357427400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067947600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066790000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0128544300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068022800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068179700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066635800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066470600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067786800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068112100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056799500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066869900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066801900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006064200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013717900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013656200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013704800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013731500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013729700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013701500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013711600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013718700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042443700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013665900000000 ] - [ 0.0005126000000000, -0.0003387900000000, -0.0024990700000000 ] - [ 0.0359777000000000, -0.0352377100000000, 0.0503945300000000 ] - [ -0.0001822400000000, 0.0005975500000000, -0.0025018100000000 ] - [ 0.0004510200000000, 0.0010821800000000, -0.0029961700000000 ] - [ 0.0007116800000000, -0.0009316800000000, -0.0029961700000000 ] - [ -0.0005497000000000, -0.0002745300000000, -0.0024990700000000 ] - [ -0.0485056100000000, -0.0135387500000000, 0.0503945300000000 ] - [ 0.0006086100000000, -0.0001409500000000, -0.0025018100000000 ] - [ 0.0125279000000000, 0.0487764600000000, 0.0503945300000000 ] - [ -0.0011627000000000, -0.0001504900000000, -0.0029961700000000 ] - [ 0.0000371000000000, 0.0006133200000000, -0.0024990700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2810739900000000 ] - [ -0.0004263800000000, -0.0004566000000000, -0.0025018100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062900500000000 ] - [ 0.0005134800000000, -0.0003635500000000, -0.0025377900000000 ] - [ -0.0000574500000000, 0.0006267100000000, -0.0024973000000000 ] - [ -0.0001704200000000, 0.0005900700000000, -0.0025107100000000 ] - [ 0.0001694100000000, 0.0005897300000000, -0.0024672000000000 ] - [ 0.0004260200000000, -0.0004415800000000, -0.0024672000000000 ] - [ -0.0005715900000000, -0.0002629100000000, -0.0025377900000000 ] - [ 0.0005714700000000, -0.0002636000000000, -0.0024973000000000 ] - [ 0.0005962200000000, -0.0001474500000000, -0.0025107100000000 ] - [ -0.0005140200000000, -0.0003631100000000, -0.0024973000000000 ] - [ -0.0005954300000000, -0.0001481600000000, -0.0024672000000000 ] - [ 0.0000581100000000, 0.0006264600000000, -0.0025377900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062790000000000 ] - [ -0.0004258100000000, -0.0004426200000000, -0.0025107100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063235300000000 ] - [ 0.0005167000000000, -0.0003638400000000, -0.0024957400000000 ] - [ -0.0000452800000000, 0.0006191600000000, -0.0025035300000000 ] - [ -0.0010061800000000, 0.0008770800000000, -0.0021383600000000 ] - [ 0.0001823900000000, 0.0005982500000000, -0.0025054400000000 ] - [ 0.0004269000000000, -0.0004570800000000, -0.0025054400000000 ] - [ -0.0005734400000000, -0.0002655600000000, -0.0024957400000000 ] - [ 0.0005588500000000, -0.0002703700000000, -0.0025035300000000 ] - [ 0.0012626700000000, 0.0004328400000000, -0.0021383600000000 ] - [ -0.0005135700000000, -0.0003487900000000, -0.0025035300000000 ] - [ -0.0006092900000000, -0.0001411700000000, -0.0025054400000000 ] - [ 0.0000567400000000, 0.0006293900000000, -0.0024957400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063033500000000 ] - [ -0.0002564900000000, -0.0013099200000000, -0.0021383600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063227700000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0025823800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050479900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051236200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051156400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051093900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051220000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4203231700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066889300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067776300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127703500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066589700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066533000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068037100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068100800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066823300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066661200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058109200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067823900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068695100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006011400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013669400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013697500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013763600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013666400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013659000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013758800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013763900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013657200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042862000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013725200000000 ] - [ -0.0004255200000000, 0.0004388400000000, 0.0024859500000000 ] - [ -0.0364305100000000, 0.0360632200000000, -0.0504394200000000 ] - [ 0.0000474100000000, -0.0006230900000000, 0.0025156900000000 ] - [ -0.0003518600000000, -0.0011273200000000, 0.0029849900000000 ] - [ -0.0008003600000000, 0.0008683800000000, 0.0029849900000000 ] - [ 0.0005928000000000, 0.0001490900000000, 0.0024859500000000 ] - [ 0.0494469200000000, 0.0135181300000000, -0.0504394200000000 ] - [ -0.0005633200000000, 0.0002704900000000, 0.0025156900000000 ] - [ -0.0130164100000000, -0.0495813600000000, -0.0504394200000000 ] - [ 0.0011522200000000, 0.0002589400000000, 0.0029849900000000 ] - [ -0.0001672900000000, -0.0005879300000000, 0.0024859500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2661169400000000 ] - [ 0.0005159100000000, 0.0003526000000000, 0.0025156900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062902700000000 ] - [ -0.0004260000000000, 0.0004340800000000, 0.0024670000000000 ] - [ 0.0001593500000000, -0.0005854800000000, 0.0025082900000000 ] - [ 0.0000652600000000, -0.0006309700000000, 0.0025010700000000 ] - [ -0.0000629500000000, -0.0006302300000000, 0.0025380300000000 ] - [ -0.0005143200000000, 0.0003696300000000, 0.0025380300000000 ] - [ 0.0005889200000000, 0.0001518900000000, 0.0024670000000000 ] - [ -0.0005867100000000, 0.0001547400000000, 0.0025082900000000 ] - [ -0.0005790700000000, 0.0002589600000000, 0.0025010700000000 ] - [ 0.0004273600000000, 0.0004307400000000, 0.0025082900000000 ] - [ 0.0005772700000000, 0.0002606000000000, 0.0025380300000000 ] - [ -0.0001629200000000, -0.0005859600000000, 0.0024670000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063113800000000 ] - [ 0.0005138000000000, 0.0003720100000000, 0.0025010700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062891700000000 ] - [ -0.0004271300000000, 0.0004332600000000, 0.0025040200000000 ] - [ 0.0001739500000000, -0.0005923600000000, 0.0024899500000000 ] - [ 0.0009112900000000, -0.0009170500000000, 0.0021975300000000 ] - [ -0.0000542700000000, -0.0006246800000000, 0.0025185500000000 ] - [ -0.0005138500000000, 0.0003593400000000, 0.0025185500000000 ] - [ 0.0005887800000000, 0.0001532700000000, 0.0025040200000000 ] - [ -0.0005999700000000, 0.0001455300000000, 0.0024899500000000 ] - [ -0.0012498400000000, -0.0003306800000000, 0.0021975300000000 ] - [ 0.0004260200000000, 0.0004468300000000, 0.0024899500000000 ] - [ 0.0005681200000000, 0.0002653400000000, 0.0025185500000000 ] - [ -0.0001616500000000, -0.0005865300000000, 0.0025040200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063032100000000 ] - [ 0.0003385400000000, 0.0012477300000000, 0.0021975300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063444100000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0130040600000000, 0.0089844600000000, -0.0000828900000000 ] - [ -0.0000142000000000, 0.0000160500000000, 0.0000076300000000 ] - [ -0.0000046900000000, 0.0000000200000000, -0.0000061700000000 ] - [ 0.0000014500000000, 0.0000004300000000, 0.0000004000000000 ] - [ -0.0000013100000000, -0.0000005100000000, 0.0000073700000000 ] - [ -0.0000002300000000, 0.0000012400000000, -0.0000058200000000 ] - [ 0.0544224100000000, -0.0217079000000000, 0.0001759100000000 ] - [ -0.0000018800000000, -0.0000016100000000, 0.0000491800000000 ] - [ 0.0000019500000000, 0.0000054000000000, -0.0000474700000000 ] - [ -0.0002956900000000, 0.0002488500000000, -0.0000704800000000 ] - [ 0.0000033500000000, 0.0000027200000000, 0.0000781400000000 ] - [ -0.0000018400000000, 0.0000018100000000, 0.0000896900000000 ] - [ 0.0000030400000000, -0.0000016100000000, -0.0000753900000000 ] - [ -0.0000016600000000, 0.0000004400000000, -0.0000872300000000 ] - [ -0.0000029300000000, 0.0000043200000000, 0.0000520000000000 ] - [ 0.0000080500000000, -0.0000140600000000, 0.0000727400000000 ] - [ -0.0025496500000000, 0.0010222500000000, -0.0000705700000000 ] - [ -0.0000017600000000, -0.0000015600000000, -0.0000509900000000 ] - [ -0.4949831100000000, 0.0032069400000000, 0.0004454800000000 ] - [ 0.0002593900000000, -0.0000027700000000, -0.0000024600000000 ] - [ 0.0000059100000000, -0.0000017500000000, -0.0000031000000000 ] - [ -0.0000063200000000, -0.0000010300000000, 0.0000032600000000 ] - [ -0.0000020500000000, -0.0000040800000000, 0.0000028000000000 ] - [ -0.0000013200000000, -0.0000027200000000, -0.0000025300000000 ] - [ 0.0000008100000000, -0.0000003800000000, -0.0000023100000000 ] - [ 0.0000007400000000, 0.0000006900000000, 0.0000025500000000 ] - [ -0.0000003000000000, -0.0000002100000000, 0.0000031200000000 ] - [ 0.0000026000000000, -0.0000036800000000, -0.0000031500000000 ] - [ 0.0057577200000000, -0.0000073800000000, 0.0000054800000000 ] - [ -0.0000061700000000, 0.0000000200000000, 0.0000024500000000 ] - [ 0.0000488200000000, 0.0000636600000000, 0.0000004100000000 ] - [ 0.2451949400000000, -0.0220514400000000, -0.0007077000000000 ] - [ -0.0000888700000000, -0.0000175400000000, 0.0000030400000000 ] - [ 0.0000721200000000, -0.0000536700000000, 0.0001618800000000 ] - [ -0.0001420900000000, 0.0000529200000000, 0.0000175900000000 ] - [ 0.0000406700000000, -0.0000695100000000, 0.0000034800000000 ] - [ 0.1147607600000000, 0.0923437200000000, -0.0008971400000000 ] - [ 0.0000315900000000, 0.0000772300000000, -0.0000002900000000 ] - [ 0.0750161000000000, -0.0646538500000000, 0.0010562400000000 ] - [ -0.0001895900000000, 0.0000106400000000, -0.0002281300000000 ] - [ -0.0000825700000000, 0.0000141800000000, 0.0000065600000000 ] - [ -0.0069196400000000, 0.0050539600000000, -0.0000243800000000 ] - [ 0.0000402700000000, -0.0000698400000000, -0.0000065000000000 ] - [ -0.0000008900000000, -0.0000020300000000, -0.0000004400000000 ] - [ 0.0000515100000000, 0.0000498600000000, -0.0000285600000000 ] - [ 0.0000725700000000, 0.0000166500000000, 0.0000131800000000 ] - [ -0.0000682500000000, -0.0000144100000000, -0.0000165100000000 ] - [ 0.0000659800000000, -0.0000140300000000, 0.0000239700000000 ] - [ -0.0000437900000000, -0.0000511400000000, 0.0000225000000000 ] - [ 0.0000187600000000, -0.0000685800000000, -0.0000261800000000 ] - [ -0.0000214800000000, -0.0000661300000000, 0.0000153600000000 ] - [ 0.0000156100000000, 0.0000742100000000, -0.0000102200000000 ] - [ -0.0000566000000000, 0.0000517300000000, 0.0000080800000000 ] - [ -0.0000167600000000, 0.0000729500000000, 0.0000292900000000 ] - [ -0.0000654100000000, 0.0000116000000000, -0.0000239400000000 ] - [ -0.0000001500000000, 0.0000002200000000, 0.0000138000000000 ] - [ 0.0000444300000000, -0.0000514300000000, -0.0000156400000000 ] - [ -0.0000005800000000, -0.0000006600000000, -0.0000160900000000 ] - [ 0.0000496200000000, 0.0000444900000000, 0.0000141800000000 ] - [ 0.0000791600000000, 0.0000020500000000, 0.0000061500000000 ] - [ -0.0012277900000000, 0.0008292200000000, 0.0046911700000000 ] - [ 0.0000791900000000, -0.0000041800000000, -0.0000058400000000 ] - [ -0.0000510700000000, -0.0000674100000000, -0.0000020800000000 ] - [ 0.0000288700000000, -0.0000604400000000, 0.0000243800000000 ] - [ -0.0000288000000000, -0.0000810700000000, -0.0000014900000000 ] - [ -0.0026034700000000, -0.0014298100000000, -0.0031978800000000 ] - [ -0.0000490200000000, 0.0000650600000000, -0.0000002100000000 ] - [ -0.0000325000000000, 0.0000831900000000, 0.0000007900000000 ] - [ -0.0000682400000000, 0.0000178800000000, 0.0000100800000000 ] - [ 0.0000005800000000, 0.0000003300000000, -0.0000011600000000 ] - [ 0.0002076000000000, -0.0016576600000000, -0.0014123100000000 ] - [ 0.0002420000000000, -0.0001952900000000, 0.0000129000000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0129769700000000, -0.0088109800000000, -0.0000817800000000 ] - [ 0.0000176100000000, -0.0000136200000000, 0.0000058500000000 ] - [ -0.0000012400000000, 0.0000036400000000, -0.0000056300000000 ] - [ -0.0000001600000000, -0.0000019600000000, 0.0000016100000000 ] - [ -0.0000011300000000, -0.0000026100000000, 0.0000060000000000 ] - [ 0.0000023400000000, 0.0000012000000000, -0.0000046000000000 ] - [ -0.0541991400000000, 0.0211807100000000, 0.0001679200000000 ] - [ -0.0000054400000000, 0.0000002100000000, 0.0000537200000000 ] - [ 0.0000007000000000, -0.0000024100000000, -0.0000517900000000 ] - [ 0.0002926000000000, -0.0002413500000000, -0.0000625800000000 ] - [ 0.0000069000000000, 0.0000006900000000, 0.0000786800000000 ] - [ -0.0000036600000000, 0.0000029700000000, 0.0000829800000000 ] - [ 0.0000009200000000, 0.0000026700000000, -0.0000665900000000 ] - [ 0.0000072700000000, -0.0000009700000000, -0.0000902100000000 ] - [ -0.0000050600000000, 0.0000037900000000, 0.0000574200000000 ] - [ -0.0000116200000000, 0.0000153900000000, 0.0000752600000000 ] - [ 0.0025392700000000, -0.0010184400000000, -0.0000729900000000 ] - [ -0.0000033600000000, 0.0000015800000000, -0.0000554200000000 ] - [ 0.4775652200000000, 0.0032056700000000, 0.0004321700000000 ] - [ -0.0002606100000000, -0.0000034300000000, -0.0000026900000000 ] - [ 0.0000017300000000, 0.0000004900000000, -0.0000025400000000 ] - [ 0.0000055200000000, 0.0000030900000000, 0.0000031700000000 ] - [ -0.0000036200000000, -0.0000051400000000, 0.0000029100000000 ] - [ -0.0000027200000000, 0.0000020200000000, -0.0000026500000000 ] - [ 0.0000025400000000, 0.0000000100000000, -0.0000023000000000 ] - [ 0.0000001000000000, -0.0000001200000000, 0.0000029900000000 ] - [ -0.0000002900000000, 0.0000010200000000, 0.0000032200000000 ] - [ 0.0000003200000000, -0.0000052500000000, -0.0000024600000000 ] - [ -0.0057407900000000, -0.0000086600000000, 0.0000054000000000 ] - [ 0.0000047400000000, 0.0000028800000000, 0.0000024200000000 ] - [ 0.0000532600000000, 0.0000666500000000, 0.0000035000000000 ] - [ -0.2251584400000000, 0.0195283900000000, 0.0000776300000000 ] - [ -0.0000775700000000, -0.0000045700000000, -0.0000064700000000 ] - [ 0.0000581800000000, 0.0000237900000000, -0.0001956000000000 ] - [ 0.0000576700000000, -0.0001490300000000, -0.0000551500000000 ] - [ 0.0000303600000000, -0.0000702800000000, 0.0000096100000000 ] - [ -0.1174291900000000, -0.0980968000000000, 0.0006402800000000 ] - [ 0.0000312400000000, 0.0000725400000000, -0.0000036100000000 ] - [ -0.0751953600000000, 0.0668003600000000, -0.0012379100000000 ] - [ 0.0001490900000000, 0.0001218400000000, 0.0001958300000000 ] - [ -0.0000763300000000, 0.0000039500000000, -0.0000012900000000 ] - [ 0.0068908100000000, -0.0049922300000000, -0.0000237300000000 ] - [ 0.0000447000000000, -0.0000618300000000, -0.0000034700000000 ] - [ 0.0000001100000000, 0.0000001600000000, -0.0000006900000000 ] - [ 0.0000532300000000, 0.0000488600000000, -0.0000296400000000 ] - [ 0.0000725000000000, 0.0000205200000000, 0.0000096900000000 ] - [ -0.0000682700000000, -0.0000203800000000, -0.0000137100000000 ] - [ 0.0000708700000000, -0.0000161000000000, 0.0000280900000000 ] - [ -0.0000581200000000, -0.0000498800000000, 0.0000309300000000 ] - [ 0.0000200300000000, -0.0000633400000000, -0.0000238100000000 ] - [ -0.0000273500000000, -0.0000601000000000, 0.0000207500000000 ] - [ 0.0000193200000000, 0.0000679900000000, -0.0000144900000000 ] - [ -0.0000567900000000, 0.0000500800000000, 0.0000095500000000 ] - [ -0.0000245300000000, 0.0000612600000000, 0.0000207900000000 ] - [ -0.0000641300000000, 0.0000102600000000, -0.0000233200000000 ] - [ -0.0000012800000000, 0.0000002900000000, 0.0000155900000000 ] - [ 0.0000399400000000, -0.0000501800000000, -0.0000195800000000 ] - [ -0.0000005700000000, -0.0000009400000000, -0.0000175000000000 ] - [ 0.0000484400000000, 0.0000528700000000, 0.0000133000000000 ] - [ 0.0000807000000000, 0.0000041100000000, 0.0000062900000000 ] - [ 0.0010763000000000, -0.0008583600000000, -0.0046220200000000 ] - [ 0.0000820600000000, -0.0000087600000000, -0.0000024800000000 ] - [ -0.0000438200000000, -0.0000676800000000, -0.0000058900000000 ] - [ 0.0000123400000000, -0.0000700100000000, 0.0000087900000000 ] - [ -0.0000269600000000, -0.0000846700000000, -0.0000040400000000 ] - [ 0.0026443800000000, 0.0015711500000000, 0.0032439000000000 ] - [ -0.0000465100000000, 0.0000664400000000, 0.0000015000000000 ] - [ -0.0000291400000000, 0.0000843300000000, 0.0000032100000000 ] - [ -0.0000598700000000, 0.0000067400000000, 0.0000236400000000 ] - [ 0.0000009000000000, 0.0000001100000000, -0.0000007700000000 ] - [ -0.0000828200000000, 0.0015565600000000, 0.0014526000000000 ] - [ -0.0002413300000000, 0.0001928000000000, 0.0000121900000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0049679600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011222800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010360100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010432400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010487800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010376700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068646300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014295100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013138100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005227900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014517600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014650000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012881100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012757300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014322000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014454300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041573200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013138000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1560630400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004056900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002818600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002796400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002778900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002806400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002805600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002773400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002778300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002822000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017822900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002786900000000 ] - [ 0.0001405300000000, -0.0000329400000000, -0.0005181500000000 ] - [ -0.0063355200000000, -0.0031489700000000, 0.0524670700000000 ] - [ -0.0000884400000000, 0.0001094600000000, -0.0005027600000000 ] - [ -0.0000083800000000, -0.0001230200000000, -0.0003720800000000 ] - [ -0.0001023500000000, 0.0000687700000000, -0.0003720800000000 ] - [ -0.0000987900000000, -0.0001052300000000, -0.0005181500000000 ] - [ 0.0004406700000000, 0.0070612100000000, 0.0524670700000000 ] - [ 0.0001390100000000, 0.0000218600000000, -0.0005027600000000 ] - [ 0.0058948500000000, -0.0039122400000000, 0.0524670700000000 ] - [ 0.0001107300000000, 0.0000542600000000, -0.0003720800000000 ] - [ -0.0000417400000000, 0.0001381800000000, -0.0005181500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064517600000000 ] - [ -0.0000505800000000, -0.0001313200000000, -0.0005027600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012878800000000 ] - [ 0.0001393400000000, -0.0000464800000000, -0.0005477000000000 ] - [ 0.0000309400000000, 0.0001434200000000, -0.0005037600000000 ] - [ -0.0000804100000000, 0.0001064800000000, -0.0005148200000000 ] - [ 0.0000797100000000, 0.0001067300000000, -0.0004742900000000 ] - [ 0.0000525800000000, -0.0001223900000000, -0.0004742900000000 ] - [ -0.0001099200000000, -0.0000974300000000, -0.0005477000000000 ] - [ 0.0001087400000000, -0.0000985000000000, -0.0005037600000000 ] - [ 0.0001324200000000, 0.0000163900000000, -0.0005148200000000 ] - [ -0.0001396700000000, -0.0000449200000000, -0.0005037600000000 ] - [ -0.0001322900000000, 0.0000156600000000, -0.0004742900000000 ] - [ -0.0000294100000000, 0.0001439100000000, -0.0005477000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012638400000000 ] - [ -0.0000520100000000, -0.0001228700000000, -0.0005148200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012996300000000 ] - [ 0.0001395000000000, -0.0000473000000000, -0.0005054400000000 ] - [ 0.0000425100000000, 0.0001367300000000, -0.0005183700000000 ] - [ 0.0006532800000000, -0.0012204600000000, 0.0005949700000000 ] - [ 0.0000896000000000, 0.0001109100000000, -0.0005023400000000 ] - [ 0.0000512500000000, -0.0001330500000000, -0.0005023400000000 ] - [ -0.0001107100000000, -0.0000971600000000, -0.0005054400000000 ] - [ 0.0000971500000000, -0.0001051800000000, -0.0005183700000000 ] - [ -0.0013835900000000, 0.0000444700000000, 0.0005949700000000 ] - [ -0.0001396600000000, -0.0000315500000000, -0.0005183700000000 ] - [ -0.0001408500000000, 0.0000221400000000, -0.0005023400000000 ] - [ -0.0000287900000000, 0.0001444600000000, -0.0005054400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012875600000000 ] - [ 0.0007303100000000, 0.0011759900000000, 0.0005949700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012477400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0052313200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011100500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010528300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010417700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010356600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010480700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066731100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013079800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014326700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006801100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012975100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012768600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014542900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014585600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013158000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012813300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043661700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014291700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1556788300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004038700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002799800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002813400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002779700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002814900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002801500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002796900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002773500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002810600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018325700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002793700000000 ] - [ -0.0000494500000000, 0.0001373800000000, 0.0005032500000000 ] - [ 0.0050065500000000, 0.0034443900000000, -0.0523876500000000 ] - [ -0.0000457100000000, -0.0001374400000000, 0.0005184300000000 ] - [ 0.0001177000000000, 0.0000793600000000, 0.0003660000000000 ] - [ 0.0000098800000000, -0.0001416100000000, 0.0003660000000000 ] - [ 0.0001437100000000, -0.0000258600000000, 0.0005032500000000 ] - [ 0.0004796500000000, -0.0060579900000000, -0.0523876500000000 ] - [ -0.0000961800000000, 0.0001083000000000, 0.0005184300000000 ] - [ -0.0054862000000000, 0.0026136000000000, -0.0523876500000000 ] - [ -0.0001275800000000, 0.0000622500000000, 0.0003660000000000 ] - [ -0.0000942500000000, -0.0001115200000000, 0.0005032500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063476400000000 ] - [ 0.0001418800000000, 0.0000291400000000, 0.0005184300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012852700000000 ] - [ -0.0000490300000000, 0.0001177800000000, 0.0004741600000000 ] - [ 0.0000785600000000, -0.0001033300000000, 0.0005148300000000 ] - [ -0.0000340900000000, -0.0001437600000000, 0.0005037400000000 ] - [ 0.0000336400000000, -0.0001428700000000, 0.0005446800000000 ] - [ -0.0001405500000000, 0.0000423000000000, 0.0005446800000000 ] - [ 0.0001265100000000, -0.0000164300000000, 0.0004741600000000 ] - [ -0.0001287700000000, -0.0000163700000000, 0.0005148300000000 ] - [ -0.0001074600000000, 0.0001014100000000, 0.0005037400000000 ] - [ 0.0000502100000000, 0.0001197000000000, 0.0005148300000000 ] - [ 0.0001069100000000, 0.0001005700000000, 0.0005446800000000 ] - [ -0.0000774800000000, -0.0001013500000000, 0.0004741600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013000200000000 ] - [ 0.0001415500000000, 0.0000423600000000, 0.0005037400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012684400000000 ] - [ -0.0000484700000000, 0.0001217800000000, 0.0005142400000000 ] - [ 0.0000952100000000, -0.0001120000000000, 0.0005041800000000 ] - [ -0.0007813800000000, 0.0012138400000000, -0.0005616400000000 ] - [ 0.0000483700000000, -0.0001359700000000, 0.0005166800000000 ] - [ -0.0001419400000000, 0.0000260900000000, 0.0005166800000000 ] - [ 0.0001297000000000, -0.0000189200000000, 0.0005142400000000 ] - [ -0.0001446000000000, -0.0000264500000000, 0.0005041800000000 ] - [ 0.0014419100000000, 0.0000697800000000, -0.0005616400000000 ] - [ 0.0000493900000000, 0.0001384600000000, 0.0005041800000000 ] - [ 0.0000935700000000, 0.0001098700000000, 0.0005166800000000 ] - [ -0.0000812400000000, -0.0001028700000000, 0.0005142400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012860000000000 ] - [ -0.0006605300000000, -0.0012836200000000, -0.0005616400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012704800000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000015300000000, -0.0000013800000000, 0.0003602600000000 ] - [ 0.0057793300000000, 0.0015826100000000, -0.0139072700000000 ] - [ 0.0000107700000000, 0.0000008200000000, 0.0003520300000000 ] - [ -0.0000015200000000, 0.0000013700000000, 0.0003593700000000 ] - [ -0.0000012100000000, 0.0000019600000000, 0.0003670800000000 ] - [ -0.0000003700000000, 0.0000021800000000, 0.0003548900000000 ] - [ -0.0000009400000000, 0.0000088500000000, 0.0005563300000000 ] - [ 0.0174365700000000, -0.0281688700000000, -0.0126954100000000 ] - [ -0.0001476300000000, -0.0001395700000000, 0.0007110500000000 ] - [ 0.0002773900000000, 0.0000237600000000, 0.0002200700000000 ] - [ 0.0000015800000000, 0.0000066000000000, 0.0005462600000000 ] - [ 0.0000011700000000, -0.0000042000000000, 0.0005589900000000 ] - [ 0.0000037100000000, 0.0000018500000000, 0.0003987200000000 ] - [ -0.0000001000000000, -0.0000012200000000, 0.0003945900000000 ] - [ 0.0000026600000000, 0.0000021300000000, 0.0005270000000000 ] - [ -0.0000044100000000, -0.0000004200000000, 0.0005440100000000 ] - [ 0.0000001800000000, 0.0000021100000000, 0.0004002300000000 ] - [ 0.0000020100000000, -0.0000025600000000, 0.0004207700000000 ] - [ 0.0000013200000000, -0.0000037200000000, 0.0001003300000000 ] - [ 0.0001481200000000, 0.0000953300000000, -0.0007009900000000 ] - [ -0.0000937900000000, 0.0000972900000000, -0.0000607700000000 ] - [ 0.0752247800000000, 0.0703898800000000, -0.0056996000000000 ] - [ 0.0000017600000000, -0.0000065500000000, 0.0000988400000000 ] - [ -0.0000021500000000, -0.0000013700000000, 0.0000938700000000 ] - [ 0.0000032500000000, 0.0000011800000000, 0.0000944100000000 ] - [ 0.0000037100000000, 0.0000030200000000, 0.0000991700000000 ] - [ -0.0000022200000000, -0.0000005000000000, 0.0000999300000000 ] - [ 0.0000014100000000, -0.0000021500000000, 0.0000935200000000 ] - [ 0.0000011900000000, 0.0000031300000000, 0.0000938500000000 ] - [ 0.0000013400000000, 0.0000024100000000, 0.0000994000000000 ] - [ -0.1503626900000000, -0.0677375600000000, 0.0323451100000000 ] - [ 0.0000599000000000, 0.0000540800000000, -0.0001980600000000 ] - [ -0.0001174700000000, 0.0000859900000000, -0.0001456500000000 ] - [ -0.0000037800000000, 0.0011534700000000, 0.0002421400000000 ] - [ 0.0019811700000000, -0.0003992000000000, 0.0004112800000000 ] - [ 0.0039127600000000, -0.0214837400000000, 0.0017776400000000 ] - [ 0.0000249300000000, -0.0000835500000000, -0.0002036500000000 ] - [ 0.0001165700000000, 0.0000158400000000, -0.0001582700000000 ] - [ -0.0000871700000000, 0.0000221500000000, -0.0002067700000000 ] - [ -0.0000747000000000, -0.0011134200000000, -0.0003017000000000 ] - [ 0.0475681500000000, 0.0466621200000000, 0.0007653300000000 ] - [ -0.0000190500000000, 0.0000241100000000, -0.0004586700000000 ] - [ 0.0000333300000000, -0.0002458100000000, -0.0003410500000000 ] - [ -0.0016616700000000, -0.0008820100000000, -0.0025395600000000 ] - [ 0.0000736000000000, 0.0000246800000000, -0.0001968100000000 ] - [ 0.0000575200000000, 0.0000568700000000, -0.0001549800000000 ] - [ -0.0000728800000000, 0.0000248600000000, -0.0001907800000000 ] - [ 0.0000756800000000, 0.0000336600000000, -0.0001543900000000 ] - [ -0.0000133700000000, -0.0000780000000000, -0.0001496400000000 ] - [ -0.0000231400000000, -0.0000833900000000, -0.0002048200000000 ] - [ 0.0000217900000000, -0.0000789900000000, -0.0001575600000000 ] - [ 0.0000549000000000, 0.0000533300000000, -0.0001864000000000 ] - [ -0.0000847500000000, 0.0000229900000000, -0.0001705500000000 ] - [ -0.0000561400000000, 0.0000580400000000, -0.0001471500000000 ] - [ -0.0000594300000000, 0.0000642800000000, -0.0002046600000000 ] - [ 0.0000005100000000, 0.0000005500000000, -0.0004297000000000 ] - [ 0.0000067300000000, -0.0000781800000000, -0.0001949900000000 ] - [ -0.0000005100000000, 0.0000003300000000, -0.0004568000000000 ] - [ 0.0000835900000000, 0.0000175600000000, -0.0001633600000000 ] - [ 0.0000731400000000, 0.0000515800000000, -0.0001741600000000 ] - [ -0.0000761000000000, 0.0000226300000000, -0.0001490800000000 ] - [ 0.0000873800000000, 0.0000418000000000, -0.0001813900000000 ] - [ -0.0000201400000000, -0.0000890900000000, -0.0001732900000000 ] - [ -0.0000170800000000, -0.0000736800000000, -0.0001562700000000 ] - [ 0.0000081200000000, -0.0000842300000000, -0.0001710400000000 ] - [ 0.0000634000000000, 0.0000495800000000, -0.0001537300000000 ] - [ -0.0000847100000000, 0.0000328700000000, -0.0001781900000000 ] - [ -0.0000714000000000, 0.0000631300000000, -0.0001772800000000 ] - [ -0.0000561200000000, 0.0000586700000000, -0.0001623800000000 ] - [ 0.0000002500000000, 0.0000013600000000, -0.0004436700000000 ] - [ 0.0000117200000000, -0.0000792600000000, -0.0001542400000000 ] - [ 0.0000007800000000, -0.0000003400000000, -0.0004317400000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000004100000000, -0.0000001900000000, -0.0003529900000000 ] - [ -0.0051534900000000, -0.0015301700000000, 0.0133047700000000 ] - [ -0.0000137900000000, 0.0000003900000000, -0.0003579700000000 ] - [ -0.0000005900000000, -0.0000002600000000, -0.0003534800000000 ] - [ -0.0000001800000000, 0.0000000700000000, -0.0003488000000000 ] - [ -0.0000003400000000, 0.0000009000000000, -0.0003604800000000 ] - [ 0.0000004300000000, -0.0000003000000000, -0.0003760200000000 ] - [ -0.0169204000000000, 0.0284000500000000, 0.0128462500000000 ] - [ 0.0001490600000000, 0.0001376300000000, -0.0008069900000000 ] - [ -0.0002758500000000, -0.0000261000000000, -0.0003741700000000 ] - [ 0.0000010400000000, -0.0000012300000000, -0.0003862800000000 ] - [ -0.0000020800000000, -0.0000001900000000, -0.0003754000000000 ] - [ -0.0000013400000000, -0.0000006500000000, -0.0005460000000000 ] - [ 0.0000013800000000, 0.0000013600000000, -0.0005587200000000 ] - [ 0.0000005200000000, 0.0000020800000000, -0.0004091800000000 ] - [ -0.0000005700000000, -0.0000014000000000, -0.0003845900000000 ] - [ 0.0000000900000000, -0.0000015900000000, -0.0005583500000000 ] - [ 0.0000007300000000, 0.0000017200000000, -0.0005213100000000 ] - [ -0.0000000200000000, -0.0000009600000000, -0.0000934300000000 ] - [ -0.0001423600000000, -0.0000947600000000, 0.0006912500000000 ] - [ 0.0001036400000000, -0.0001034300000000, 0.0000548900000000 ] - [ -0.0749848300000000, -0.0726907500000000, 0.0056772600000000 ] - [ -0.0000092500000000, -0.0000026700000000, -0.0000923400000000 ] - [ -0.0000038000000000, 0.0000056700000000, -0.0000969600000000 ] - [ 0.0000026300000000, -0.0000063300000000, -0.0000966100000000 ] - [ -0.0000007600000000, 0.0000055700000000, -0.0000931200000000 ] - [ 0.0000087200000000, -0.0000019600000000, -0.0000922100000000 ] - [ 0.0000127800000000, -0.0000041100000000, -0.0000971300000000 ] - [ 0.0000060300000000, -0.0000014100000000, -0.0000970800000000 ] - [ -0.0000033200000000, -0.0000014200000000, -0.0000937000000000 ] - [ 0.1496256500000000, 0.0701234200000000, -0.0317645100000000 ] - [ 0.0000750200000000, -0.0000267700000000, 0.0001467300000000 ] - [ -0.0000462400000000, -0.0001078300000000, 0.0001425800000000 ] - [ 0.0001312900000000, -0.0011681400000000, -0.0002813400000000 ] - [ -0.0020317800000000, 0.0003098300000000, -0.0004415800000000 ] - [ -0.0039494500000000, 0.0217958900000000, -0.0017145700000000 ] - [ -0.0000603100000000, -0.0000495100000000, 0.0001473700000000 ] - [ -0.0000480600000000, 0.0001314600000000, 0.0001525200000000 ] - [ -0.0000154100000000, 0.0000773500000000, 0.0001452600000000 ] - [ 0.0000227000000000, 0.0012315000000000, 0.0002700200000000 ] - [ -0.0482092700000000, -0.0473780300000000, -0.0007678600000000 ] - [ 0.0000190500000000, -0.0000231600000000, 0.0004256100000000 ] - [ 0.0000521900000000, 0.0001270500000000, 0.0003310200000000 ] - [ 0.0016624300000000, 0.0008461500000000, 0.0025185300000000 ] - [ 0.0000129400000000, 0.0000732000000000, 0.0001456800000000 ] - [ 0.0000771100000000, -0.0000290300000000, 0.0001829500000000 ] - [ -0.0000586600000000, -0.0000593800000000, 0.0001609800000000 ] - [ 0.0000586400000000, -0.0000567300000000, 0.0002011600000000 ] - [ -0.0000793600000000, -0.0000249800000000, 0.0001992100000000 ] - [ 0.0000622200000000, -0.0000516500000000, 0.0001465000000000 ] - [ -0.0000516000000000, -0.0000446300000000, 0.0001840000000000 ] - [ -0.0000179600000000, 0.0000801300000000, 0.0001600500000000 ] - [ -0.0000154800000000, 0.0000756800000000, 0.0001911100000000 ] - [ 0.0000257800000000, 0.0000779000000000, 0.0002013400000000 ] - [ -0.0000700900000000, -0.0000226900000000, 0.0001443700000000 ] - [ -0.0000008300000000, 0.0000010100000000, 0.0004521700000000 ] - [ 0.0000788500000000, -0.0000109100000000, 0.0001634100000000 ] - [ -0.0000010400000000, -0.0000004300000000, 0.0004215900000000 ] - [ 0.0000137600000000, 0.0000797300000000, 0.0001872500000000 ] - [ 0.0000812400000000, -0.0000287400000000, 0.0001725500000000 ] - [ -0.0000638100000000, -0.0000549000000000, 0.0001989200000000 ] - [ 0.0000608400000000, -0.0000571400000000, 0.0001753600000000 ] - [ -0.0000780500000000, -0.0000381300000000, 0.0001717000000000 ] - [ 0.0000577600000000, -0.0000509800000000, 0.0001856800000000 ] - [ -0.0000759200000000, -0.0000611400000000, 0.0001753900000000 ] - [ -0.0000195800000000, 0.0000792100000000, 0.0001997900000000 ] - [ -0.0000134800000000, 0.0000973900000000, 0.0001740100000000 ] - [ 0.0000021000000000, 0.0000922500000000, 0.0001714300000000 ] - [ -0.0000689700000000, -0.0000227100000000, 0.0001850500000000 ] - [ 0.0000014400000000, 0.0000003200000000, 0.0004349500000000 ] - [ 0.0000807800000000, -0.0000167100000000, 0.0002016900000000 ] - [ -0.0000000800000000, -0.0000007200000000, 0.0004508000000000 ]- atom: 31 displacement: [ -0.0049999999976230, 0.0086602540392167, 0.0000000000000000 ] forces: - [ 0.0000013500000000, -0.0000007300000000, -0.0004447700000000 ] - [ -0.0047442000000000, 0.0010726800000000, 0.0049888000000000 ] - [ -0.0000172100000000, -0.0000053000000000, -0.0004253000000000 ] - [ -0.0000016400000000, -0.0000001800000000, -0.0004446200000000 ] - [ -0.0000012100000000, -0.0000005400000000, -0.0004385400000000 ] - [ 0.0000007200000000, 0.0000043300000000, -0.0004508500000000 ] - [ 0.0000104000000000, 0.0000040300000000, -0.0004989400000000 ] - [ -0.0234577200000000, 0.0810716700000000, 0.0506555200000000 ] - [ -0.0001816200000000, 0.0005330300000000, -0.0011945200000000 ] - [ -0.0010045900000000, 0.0004092400000000, -0.0013281000000000 ] - [ -0.0000000500000000, 0.0000012000000000, -0.0005166300000000 ] - [ -0.0000028700000000, -0.0000009500000000, -0.0005075900000000 ] - [ 0.0000000200000000, 0.0000009700000000, -0.0006500200000000 ] - [ 0.0000060300000000, -0.0000009200000000, -0.0006663300000000 ] - [ -0.0000024700000000, 0.0000080800000000, -0.0005357800000000 ] - [ -0.0000010400000000, 0.0000019700000000, -0.0005185800000000 ] - [ -0.0000045200000000, -0.0000064000000000, -0.0006618200000000 ] - [ -0.0000064800000000, -0.0000007700000000, -0.0006343300000000 ] - [ 0.0000010200000000, -0.0000002500000000, -0.0001179300000000 ] - [ 0.0013224400000000, -0.0022559200000000, 0.0014248600000000 ] - [ 0.0001427200000000, -0.0001124600000000, 0.0001168400000000 ] - [ 0.0175005900000000, 0.1426471700000000, 0.0001108800000000 ] - [ -0.0000060100000000, 0.0000043600000000, -0.0001144000000000 ] - [ -0.0000018600000000, 0.0000032700000000, -0.0001218100000000 ] - [ 0.0000019900000000, 0.0000004100000000, -0.0001213100000000 ] - [ 0.0000024200000000, 0.0000018500000000, -0.0001165900000000 ] - [ 0.0000007800000000, -0.0000000900000000, -0.0001160200000000 ] - [ 0.0000038200000000, -0.0000063700000000, -0.0001220600000000 ] - [ -0.0000023300000000, 0.0000075100000000, -0.0001219300000000 ] - [ -0.0000001900000000, 0.0000020300000000, -0.0001169800000000 ] - [ 0.0180367400000000, -0.3291368500000000, -0.0590477700000000 ] - [ 0.0000774200000000, -0.0000434200000000, 0.0001966700000000 ] - [ -0.0000901300000000, -0.0001228800000000, 0.0001201100000000 ] - [ 0.0005077600000000, 0.0001899800000000, -0.0005106100000000 ] - [ -0.0013544300000000, 0.0001140200000000, -0.0016750300000000 ] - [ -0.0188050000000000, 0.0848483500000000, -0.0001158100000000 ] - [ -0.0000676400000000, -0.0000493700000000, 0.0001884500000000 ] - [ -0.0002162500000000, 0.0000202400000000, 0.0002935100000000 ] - [ -0.0000173500000000, 0.0000855000000000, 0.0001822600000000 ] - [ -0.0004170600000000, 0.0014192500000000, 0.0017002600000000 ] - [ 0.0149336700000000, 0.0134087300000000, -0.0022566900000000 ] - [ 0.0001503900000000, -0.0000667900000000, 0.0005142000000000 ] - [ 0.0001975400000000, 0.0002384200000000, 0.0004846900000000 ] - [ -0.0025050400000000, 0.0056944900000000, 0.0060550300000000 ] - [ 0.0000028600000000, 0.0000822400000000, 0.0001938900000000 ] - [ 0.0000738800000000, -0.0000415500000000, 0.0002294400000000 ] - [ -0.0000537400000000, -0.0000663500000000, 0.0002018100000000 ] - [ 0.0000526400000000, -0.0000665200000000, 0.0002437200000000 ] - [ -0.0000954500000000, -0.0000111300000000, 0.0002489100000000 ] - [ 0.0000693000000000, -0.0000422500000000, 0.0001934300000000 ] - [ -0.0000620600000000, -0.0000466100000000, 0.0002298800000000 ] - [ -0.0000332200000000, 0.0000821300000000, 0.0002027300000000 ] - [ -0.0000048000000000, 0.0000805500000000, 0.0002365500000000 ] - [ 0.0000289200000000, 0.0000768800000000, 0.0002395300000000 ] - [ -0.0000729000000000, -0.0000359100000000, 0.0001919100000000 ] - [ -0.0000003300000000, 0.0000013400000000, 0.0005630200000000 ] - [ 0.0000813000000000, -0.0000084400000000, 0.0002010100000000 ] - [ -0.0000005600000000, 0.0000006100000000, 0.0005326800000000 ] - [ 0.0000064100000000, 0.0000834200000000, 0.0002309700000000 ] - [ 0.0000894300000000, -0.0000500700000000, 0.0002235900000000 ] - [ -0.0000574400000000, -0.0000634000000000, 0.0002421700000000 ] - [ 0.0000734800000000, -0.0000567800000000, 0.0002144100000000 ] - [ -0.0000890000000000, -0.0000314000000000, 0.0002161200000000 ] - [ 0.0000691800000000, -0.0000466400000000, 0.0002318100000000 ] - [ -0.0000792800000000, -0.0000607300000000, 0.0002160600000000 ] - [ -0.0000270100000000, 0.0000826800000000, 0.0002410300000000 ] - [ -0.0000134600000000, 0.0000997700000000, 0.0002141500000000 ] - [ 0.0000251500000000, 0.0001059000000000, 0.0002260300000000 ] - [ -0.0000734800000000, -0.0000392200000000, 0.0002331700000000 ] - [ 0.0000010900000000, 0.0000009600000000, 0.0005478300000000 ] - [ 0.0000995900000000, -0.0000128700000000, 0.0002520200000000 ] - [ 0.0000005500000000, 0.0000007900000000, 0.0005617200000000 ]- atom: 31 displacement: [ 0.0049999999976230, -0.0086602540392167, 0.0000000000000000 ] forces: - [ 0.0000001700000000, -0.0000008900000000, 0.0004428600000000 ] - [ 0.0048042100000000, -0.0009262700000000, -0.0050020600000000 ] - [ 0.0000127800000000, 0.0000056600000000, 0.0004116400000000 ] - [ -0.0000002700000000, 0.0000018800000000, 0.0004440600000000 ] - [ -0.0000017200000000, 0.0000008900000000, 0.0004490800000000 ] - [ -0.0000001600000000, 0.0000003000000000, 0.0004359400000000 ] - [ -0.0000122500000000, 0.0000056400000000, 0.0006523600000000 ] - [ 0.0216267800000000, -0.0753920100000000, -0.0473493000000000 ] - [ 0.0001837300000000, -0.0005291900000000, 0.0011022200000000 ] - [ 0.0010030800000000, -0.0004151000000000, 0.0011791200000000 ] - [ -0.0000016000000000, 0.0000070300000000, 0.0006593600000000 ] - [ -0.0000024500000000, -0.0000036500000000, 0.0006645900000000 ] - [ 0.0000043600000000, -0.0000016600000000, 0.0005100600000000 ] - [ -0.0000004500000000, 0.0000040300000000, 0.0004984000000000 ] - [ -0.0000033400000000, 0.0000049200000000, 0.0006314000000000 ] - [ 0.0000002300000000, 0.0000021300000000, 0.0006543700000000 ] - [ -0.0000017400000000, -0.0000007200000000, 0.0005055000000000 ] - [ 0.0000000700000000, -0.0000010200000000, 0.0005333300000000 ] - [ 0.0000010900000000, -0.0000046200000000, 0.0001234500000000 ] - [ -0.0013189300000000, 0.0022788700000000, -0.0013946300000000 ] - [ -0.0001330200000000, 0.0001150300000000, -0.0001221000000000 ] - [ -0.0212971600000000, -0.1478603700000000, 0.0000726300000000 ] - [ 0.0000046600000000, -0.0000064100000000, 0.0001195200000000 ] - [ -0.0000032900000000, -0.0000023200000000, 0.0001164500000000 ] - [ 0.0000004000000000, 0.0000003000000000, 0.0001157500000000 ] - [ 0.0000034100000000, 0.0000018400000000, 0.0001215800000000 ] - [ -0.0000009600000000, 0.0000008700000000, 0.0001219700000000 ] - [ 0.0000008400000000, -0.0000022100000000, 0.0001155100000000 ] - [ 0.0000000700000000, 0.0000040500000000, 0.0001161100000000 ] - [ -0.0000006500000000, 0.0000035100000000, 0.0001208800000000 ] - [ -0.0125588300000000, 0.3290360000000000, 0.0555758500000000 ] - [ 0.0000546500000000, 0.0000701800000000, -0.0002421200000000 ] - [ -0.0000650500000000, 0.0000986000000000, -0.0001203800000000 ] - [ -0.0003870400000000, -0.0002258700000000, 0.0004695300000000 ] - [ 0.0012687600000000, -0.0002427400000000, 0.0016627700000000 ] - [ 0.0185978600000000, -0.0860860000000000, 0.0001535600000000 ] - [ 0.0000291000000000, -0.0000842300000000, -0.0002403600000000 ] - [ 0.0002727100000000, 0.0001156500000000, -0.0002974700000000 ] - [ -0.0000843500000000, 0.0000165800000000, -0.0002375300000000 ] - [ 0.0003844200000000, -0.0012898300000000, -0.0017390500000000 ] - [ -0.0146080400000000, -0.0127298800000000, 0.0022323000000000 ] - [ -0.0001506600000000, 0.0000687900000000, -0.0005378900000000 ] - [ -0.0001219800000000, -0.0003564000000000, -0.0004958000000000 ] - [ 0.0025212400000000, -0.0056872300000000, -0.0059763000000000 ] - [ 0.0000830200000000, 0.0000139500000000, -0.0002398900000000 ] - [ 0.0000505200000000, 0.0000670000000000, -0.0001930600000000 ] - [ -0.0000762500000000, 0.0000393000000000, -0.0002322700000000 ] - [ 0.0000728000000000, 0.0000339900000000, -0.0001895800000000 ] - [ 0.0000022800000000, -0.0000803700000000, -0.0001955400000000 ] - [ -0.0000311500000000, -0.0000808400000000, -0.0002423500000000 ] - [ 0.0000310200000000, -0.0000829900000000, -0.0002019200000000 ] - [ 0.0000604200000000, 0.0000517900000000, -0.0002247000000000 ] - [ -0.0000907800000000, 0.0000142200000000, -0.0002109600000000 ] - [ -0.0000675200000000, 0.0000479800000000, -0.0001889200000000 ] - [ -0.0000575100000000, 0.0000779100000000, -0.0002484400000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0005305500000000 ] - [ 0.0000014300000000, -0.0000842800000000, -0.0002317800000000 ] - [ -0.0000011700000000, 0.0000009700000000, -0.0005591900000000 ] - [ 0.0000873700000000, 0.0000099600000000, -0.0002035500000000 ] - [ 0.0000693200000000, 0.0000555100000000, -0.0002106600000000 ] - [ -0.0000749600000000, 0.0000373900000000, -0.0001927200000000 ] - [ 0.0000827500000000, 0.0000489400000000, -0.0002213800000000 ] - [ -0.0000091200000000, -0.0000948400000000, -0.0002169100000000 ] - [ -0.0000363400000000, -0.0000826600000000, -0.0002037400000000 ] - [ 0.0000257200000000, -0.0000943200000000, -0.0002195500000000 ] - [ 0.0000711400000000, 0.0000413500000000, -0.0001960300000000 ] - [ -0.0000886700000000, 0.0000279500000000, -0.0002176900000000 ] - [ -0.0000800400000000, 0.0000565200000000, -0.0002177200000000 ] - [ -0.0000502000000000, 0.0000627000000000, -0.0001976000000000 ] - [ 0.0000003500000000, 0.0000008000000000, -0.0005449700000000 ] - [ 0.0000055600000000, -0.0000820500000000, -0.0001918700000000 ] - [ -0.0000006500000000, 0.0000000700000000, -0.0005336500000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000011200000000, -0.0000013600000000, -0.0019019900000000 ] - [ -0.0104321200000000, -0.0005259300000000, 0.0213296600000000 ] - [ -0.0000173000000000, 0.0000111500000000, -0.0018973000000000 ] - [ 0.0000004300000000, 0.0000013300000000, -0.0019032300000000 ] - [ -0.0000013400000000, 0.0000022900000000, -0.0018958100000000 ] - [ 0.0000026200000000, -0.0000006500000000, -0.0019069500000000 ] - [ -0.0000077800000000, 0.0000159900000000, -0.0024131000000000 ] - [ -0.0137342400000000, 0.0371262000000000, 0.0505209000000000 ] - [ -0.0002211100000000, 0.0007572500000000, -0.0030325700000000 ] - [ 0.0003332700000000, -0.0021110900000000, -0.0022462500000000 ] - [ 0.0000080400000000, -0.0000027700000000, -0.0024256800000000 ] - [ -0.0000021700000000, -0.0000030600000000, -0.0024176400000000 ] - [ 0.0000025500000000, 0.0000011600000000, -0.0025737500000000 ] - [ -0.0000007000000000, 0.0000010400000000, -0.0025883900000000 ] - [ 0.0000026500000000, 0.0000004800000000, -0.0024471100000000 ] - [ -0.0000009700000000, 0.0000030700000000, -0.0024238300000000 ] - [ -0.0000027000000000, 0.0000011100000000, -0.0025895800000000 ] - [ -0.0000004800000000, 0.0000023100000000, -0.0025566400000000 ] - [ -0.0000023000000000, -0.0000078800000000, -0.0005072300000000 ] - [ 0.0014261600000000, 0.0045296700000000, 0.0005597900000000 ] - [ 0.0000386400000000, -0.0002250700000000, -0.0003724800000000 ] - [ -0.0007819700000000, 0.0009831600000000, 0.0523573800000000 ] - [ -0.0000018500000000, 0.0000041300000000, -0.0005052500000000 ] - [ -0.0000026600000000, 0.0000008900000000, -0.0005131700000000 ] - [ 0.0000029400000000, 0.0000037300000000, -0.0005121100000000 ] - [ 0.0000016200000000, -0.0000012400000000, -0.0005072700000000 ] - [ -0.0000020800000000, -0.0000013600000000, -0.0005067700000000 ] - [ -0.0000004500000000, -0.0000021200000000, -0.0005123300000000 ] - [ -0.0000027100000000, 0.0000032600000000, -0.0005129600000000 ] - [ 0.0000017200000000, 0.0000052500000000, -0.0005074500000000 ] - [ 0.0315812500000000, -0.0491184300000000, -0.0807200800000000 ] - [ 0.0001038600000000, -0.0002043500000000, 0.0009022400000000 ] - [ -0.0000983700000000, -0.0001590200000000, 0.0008063000000000 ] - [ -0.0013660600000000, -0.0011756200000000, -0.0011510700000000 ] - [ 0.0003722000000000, -0.0017172400000000, 0.0063091600000000 ] - [ -0.0021892800000000, 0.0004404100000000, -0.0253614200000000 ] - [ -0.0002367700000000, 0.0000121500000000, 0.0009026800000000 ] - [ -0.0002680800000000, 0.0000732600000000, 0.0008552600000000 ] - [ 0.0001302600000000, 0.0001995600000000, 0.0009092700000000 ] - [ -0.0004929500000000, 0.0000441300000000, -0.0011514700000000 ] - [ -0.0015847000000000, 0.0011864200000000, -0.0254037500000000 ] - [ -0.0001123300000000, 0.0002674600000000, 0.0023034900000000 ] - [ 0.0003782900000000, 0.0003173900000000, 0.0012362900000000 ] - [ -0.0028140200000000, 0.0092824700000000, 0.0051636200000000 ] - [ -0.0001351900000000, 0.0001968000000000, 0.0009102000000000 ] - [ 0.0001100900000000, -0.0002071900000000, 0.0009360900000000 ] - [ -0.0000183000000000, -0.0002435200000000, 0.0009128900000000 ] - [ 0.0000210400000000, -0.0002420800000000, 0.0009539000000000 ] - [ -0.0002142500000000, 0.0001010800000000, 0.0009509800000000 ] - [ 0.0002362000000000, 0.0000184700000000, 0.0009087200000000 ] - [ -0.0002422400000000, 0.0000175100000000, 0.0009480900000000 ] - [ -0.0002045500000000, 0.0001381600000000, 0.0009172100000000 ] - [ 0.0001171400000000, 0.0001880900000000, 0.0009445400000000 ] - [ 0.0002031300000000, 0.0001416400000000, 0.0009576800000000 ] - [ -0.0001046800000000, -0.0002080400000000, 0.0009043300000000 ] - [ -0.0000003200000000, 0.0000006500000000, 0.0023554500000000 ] - [ 0.0002096800000000, 0.0001019200000000, 0.0009083000000000 ] - [ -0.0000001200000000, -0.0000002600000000, 0.0023270700000000 ] - [ -0.0001210900000000, 0.0001920800000000, 0.0009393000000000 ] - [ 0.0001214500000000, -0.0002131700000000, 0.0009300700000000 ] - [ -0.0000229000000000, -0.0002498100000000, 0.0009596900000000 ] - [ 0.0000325300000000, -0.0002364100000000, 0.0009282700000000 ] - [ -0.0002162600000000, 0.0000884000000000, 0.0009233300000000 ] - [ 0.0002322700000000, 0.0000112700000000, 0.0009456200000000 ] - [ -0.0002501600000000, 0.0000085300000000, 0.0009360700000000 ] - [ -0.0001925500000000, 0.0001344000000000, 0.0009496200000000 ] - [ 0.0001256900000000, 0.0002097300000000, 0.0009307000000000 ] - [ 0.0001880200000000, 0.0001482800000000, 0.0009284800000000 ] - [ -0.0001044300000000, -0.0002182400000000, 0.0009500300000000 ] - [ 0.0000004100000000, 0.0000004400000000, 0.0023417000000000 ] - [ 0.0002217200000000, 0.0001023900000000, 0.0009542600000000 ] - [ -0.0000002200000000, -0.0000006500000000, 0.0023560300000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000013600000000, -0.0000021100000000, 0.0019050600000000 ] - [ 0.0108892200000000, 0.0005604600000000, -0.0217121000000000 ] - [ 0.0000143400000000, -0.0000052800000000, 0.0018872600000000 ] - [ -0.0000020000000000, 0.0000022200000000, 0.0019058500000000 ] - [ -0.0000012500000000, 0.0000005100000000, 0.0019112100000000 ] - [ 0.0000006300000000, -0.0000000200000000, 0.0018977600000000 ] - [ 0.0000072100000000, -0.0000117900000000, 0.0025831800000000 ] - [ 0.0134043700000000, -0.0361642700000000, -0.0503141000000000 ] - [ 0.0002226600000000, -0.0007533600000000, 0.0029369100000000 ] - [ -0.0003430600000000, 0.0021379200000000, 0.0020975100000000 ] - [ 0.0000019900000000, 0.0000047200000000, 0.0025848100000000 ] - [ -0.0000022600000000, -0.0000052600000000, 0.0025914100000000 ] - [ 0.0000036700000000, 0.0000020400000000, 0.0024274400000000 ] - [ -0.0000008300000000, -0.0000020400000000, 0.0024171500000000 ] - [ 0.0000000600000000, 0.0000035400000000, 0.0025576000000000 ] - [ 0.0000022900000000, -0.0000000800000000, 0.0025817600000000 ] - [ -0.0000008900000000, 0.0000037600000000, 0.0024270700000000 ] - [ -0.0000017900000000, 0.0000024300000000, 0.0024532300000000 ] - [ 0.0000062000000000, 0.0000041800000000, 0.0005142300000000 ] - [ -0.0014354200000000, -0.0045849200000000, -0.0005884600000000 ] - [ -0.0000363800000000, 0.0002105000000000, 0.0003680500000000 ] - [ 0.0015092800000000, 0.0005414900000000, -0.0525063500000000 ] - [ -0.0000006800000000, -0.0000123800000000, 0.0005117400000000 ] - [ 0.0000096000000000, -0.0000018200000000, 0.0005087400000000 ] - [ 0.0000008500000000, -0.0000138400000000, 0.0005081700000000 ] - [ 0.0000134100000000, 0.0000079800000000, 0.0005130500000000 ] - [ 0.0000035300000000, -0.0000052000000000, 0.0005138100000000 ] - [ 0.0000039900000000, -0.0000123900000000, 0.0005075800000000 ] - [ 0.0000136400000000, -0.0000056200000000, 0.0005090900000000 ] - [ -0.0000081100000000, 0.0000055800000000, 0.0005126000000000 ] - [ -0.0325226100000000, 0.0461785200000000, 0.0811426900000000 ] - [ 0.0000275700000000, 0.0002342800000000, -0.0009508200000000 ] - [ -0.0000508000000000, 0.0001442300000000, -0.0008172000000000 ] - [ 0.0014983300000000, 0.0011407800000000, 0.0011414700000000 ] - [ -0.0004800700000000, 0.0016563100000000, -0.0064505000000000 ] - [ 0.0022922200000000, -0.0003894000000000, 0.0254272500000000 ] - [ 0.0001943300000000, -0.0001428400000000, -0.0009519300000000 ] - [ 0.0003338100000000, 0.0000723700000000, -0.0008620200000000 ] - [ -0.0002271000000000, -0.0000988900000000, -0.0009625500000000 ] - [ 0.0004744500000000, 0.0000953300000000, 0.0011420900000000 ] - [ 0.0016321400000000, -0.0009881900000000, 0.0253924800000000 ] - [ 0.0001144300000000, -0.0002696800000000, -0.0023304600000000 ] - [ -0.0002935300000000, -0.0004261500000000, -0.0012397000000000 ] - [ 0.0027741400000000, -0.0091412800000000, -0.0050925400000000 ] - [ 0.0002151600000000, -0.0001123500000000, -0.0009550300000000 ] - [ 0.0000218700000000, 0.0002431300000000, -0.0009130200000000 ] - [ -0.0001062100000000, 0.0002067200000000, -0.0009452400000000 ] - [ 0.0000985800000000, 0.0002108000000000, -0.0009067300000000 ] - [ 0.0001279200000000, -0.0002040100000000, -0.0009052300000000 ] - [ -0.0001963500000000, -0.0001383000000000, -0.0009567300000000 ] - [ 0.0001977900000000, -0.0001397800000000, -0.0009115800000000 ] - [ 0.0002409500000000, -0.0000039300000000, -0.0009434100000000 ] - [ -0.0002233300000000, -0.0000961000000000, -0.0009239700000000 ] - [ -0.0002371000000000, -0.0000047800000000, -0.0009042700000000 ] - [ -0.0000317800000000, 0.0002450300000000, -0.0009605300000000 ] - [ 0.0000001900000000, 0.0000001200000000, -0.0023309800000000 ] - [ -0.0001369300000000, -0.0001878100000000, -0.0009470500000000 ] - [ -0.0000005300000000, -0.0000001200000000, -0.0023577400000000 ] - [ 0.0002176700000000, -0.0001045400000000, -0.0009159900000000 ] - [ 0.0000287800000000, 0.0002330200000000, -0.0009277400000000 ] - [ -0.0001156400000000, 0.0002085200000000, -0.0009049900000000 ] - [ 0.0001173700000000, 0.0002155600000000, -0.0009327800000000 ] - [ 0.0001343300000000, -0.0002082700000000, -0.0009350600000000 ] - [ -0.0001990300000000, -0.0001441100000000, -0.0009178300000000 ] - [ 0.0001886400000000, -0.0001467500000000, -0.0009289000000000 ] - [ 0.0002379800000000, -0.0000190000000000, -0.0009075900000000 ] - [ -0.0002225600000000, -0.0000854200000000, -0.0009314300000000 ] - [ -0.0002526800000000, 0.0000027100000000, -0.0009317100000000 ] - [ -0.0000094500000000, 0.0002432200000000, -0.0009160400000000 ] - [ 0.0000005300000000, -0.0000001700000000, -0.0023444700000000 ] - [ -0.0001360200000000, -0.0001845600000000, -0.0009082400000000 ] - [ -0.0000003500000000, -0.0000011700000000, -0.0023352800000000 ]- atom: 42 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001373500000000, 0.0008397500000000, -0.0000030100000000 ] - [ -0.0001373500000000, -0.0008397500000000, 0.0000030100000000 ] - [ -0.0000060000000000, -0.0000002600000000, -0.0000005200000000 ] - [ -0.0000035100000000, -0.0000004300000000, -0.0000031800000000 ] - [ -0.0000035100000000, 0.0000004300000000, 0.0000031800000000 ] - [ -0.0000060000000000, 0.0000002600000000, 0.0000005200000000 ] - [ 0.0124649700000000, -0.0001810000000000, 0.0006989500000000 ] - [ -0.0001497600000000, 0.0000514300000000, 0.0000707800000000 ] - [ -0.0000045900000000, 0.0000007100000000, -0.0000687300000000 ] - [ 0.0124649700000000, 0.0001810000000000, -0.0006989500000000 ] - [ -0.0000039000000000, 0.0000005200000000, 0.0000686000000000 ] - [ -0.0000075000000000, -0.0000003400000000, 0.0000857300000000 ] - [ -0.0000075000000000, 0.0000003400000000, -0.0000857300000000 ] - [ -0.0000032900000000, 0.0000005900000000, -0.0000730100000000 ] - [ -0.0000032900000000, -0.0000005900000000, 0.0000730100000000 ] - [ -0.0000045900000000, -0.0000007100000000, 0.0000687300000000 ] - [ -0.0001497600000000, -0.0000514300000000, -0.0000707800000000 ] - [ -0.0000039000000000, -0.0000005200000000, -0.0000686000000000 ] - [ -0.0069123200000000, -0.0050429500000000, 0.0000143900000000 ] - [ -0.0069123200000000, 0.0050429500000000, -0.0000143900000000 ] - [ -0.0000029900000000, 0.0000001000000000, -0.0000013500000000 ] - [ 0.0002372000000000, -0.0001946100000000, 0.0000014300000000 ] - [ -0.0000069300000000, 0.0000018600000000, 0.0000014400000000 ] - [ -0.0000061000000000, 0.0000008800000000, -0.0000014800000000 ] - [ -0.0000033200000000, 0.0000003300000000, -0.0000010500000000 ] - [ -0.0000033200000000, -0.0000003300000000, 0.0000010500000000 ] - [ -0.0000061000000000, -0.0000008800000000, 0.0000014800000000 ] - [ -0.0000069300000000, -0.0000018600000000, -0.0000014400000000 ] - [ 0.0002372000000000, 0.0001946100000000, -0.0000014300000000 ] - [ -0.0000029900000000, -0.0000001000000000, 0.0000013500000000 ] - [ 0.0000278800000000, 0.0002123500000000, -0.0001277500000000 ] - [ 0.0021657600000000, -0.0030087100000000, 0.0065607600000000 ] - [ -0.0000615200000000, -0.0000116200000000, -0.0000050200000000 ] - [ 0.0021657600000000, 0.0030087100000000, -0.0065607600000000 ] - [ -0.0016911200000000, -0.0039154000000000, -0.0027956800000000 ] - [ -0.0001087200000000, -0.0000185400000000, 0.0002756600000000 ] - [ 0.0061739700000000, 0.0036184100000000, -0.0094198000000000 ] - [ 0.0000237900000000, 0.0000605000000000, -0.0000051200000000 ] - [ -0.0016911200000000, 0.0039154000000000, 0.0027956800000000 ] - [ 0.0061739700000000, -0.0036184100000000, 0.0094198000000000 ] - [ -0.0000346400000000, 0.0000151400000000, -0.0001898500000000 ] - [ -0.0240876600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000445200000000, -0.0000480500000000, -0.0000056200000000 ] - [ 0.0000208600000000, -0.0000000200000000, -0.0000048400000000 ] - [ 0.0000444700000000, 0.0000404600000000, -0.0000079300000000 ] - [ 0.0000646500000000, 0.0000118900000000, 0.0000055700000000 ] - [ -0.0000544000000000, -0.0000163000000000, 0.0000083800000000 ] - [ 0.0000667600000000, -0.0000134200000000, 0.0000147600000000 ] - [ -0.0000367200000000, -0.0000496100000000, 0.0000144400000000 ] - [ 0.0000177800000000, -0.0000565300000000, -0.0000077700000000 ] - [ -0.0000204600000000, -0.0000603900000000, 0.0000065200000000 ] - [ 0.0000177800000000, 0.0000565300000000, 0.0000077700000000 ] - [ -0.0000403900000000, 0.0000477300000000, 0.0000057400000000 ] - [ -0.0000187500000000, 0.0000621800000000, 0.0000139500000000 ] - [ -0.0000544000000000, 0.0000163000000000, -0.0000083800000000 ] - [ 0.0000037300000000, -0.0000003200000000, 0.0000064600000000 ] - [ 0.0000444700000000, -0.0000404600000000, 0.0000079300000000 ] - [ 0.0000035000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000445200000000, 0.0000480500000000, 0.0000056200000000 ] - [ 0.0000667600000000, 0.0000134200000000, -0.0000147600000000 ] - [ -0.0000346400000000, -0.0000151400000000, 0.0001898500000000 ] - [ 0.0000646500000000, -0.0000118900000000, -0.0000055700000000 ] - [ -0.0000403900000000, -0.0000477300000000, -0.0000057400000000 ] - [ 0.0000237900000000, -0.0000605000000000, 0.0000051200000000 ] - [ -0.0000187500000000, -0.0000621800000000, -0.0000139500000000 ] - [ -0.0001087200000000, 0.0000185400000000, -0.0002756600000000 ] - [ -0.0000367200000000, 0.0000496100000000, -0.0000144400000000 ] - [ -0.0000204600000000, 0.0000603900000000, -0.0000065200000000 ] - [ -0.0000615200000000, 0.0000116200000000, 0.0000050200000000 ] - [ 0.0000037300000000, 0.0000003200000000, -0.0000064600000000 ] - [ 0.0000278800000000, -0.0002123500000000, 0.0001277500000000 ] - [ 0.0000208600000000, 0.0000000200000000, 0.0000048400000000 ]- atom: 42 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001280000000000, -0.0008361500000000, -0.0000018300000000 ] - [ 0.0001280000000000, 0.0008361500000000, 0.0000018300000000 ] - [ -0.0000056100000000, -0.0000010500000000, 0.0000004000000000 ] - [ -0.0000027500000000, -0.0000007800000000, -0.0000038000000000 ] - [ -0.0000027500000000, 0.0000007800000000, 0.0000038000000000 ] - [ -0.0000056100000000, 0.0000010500000000, -0.0000004000000000 ] - [ -0.0124868000000000, 0.0001853400000000, 0.0006898100000000 ] - [ 0.0001360400000000, -0.0000480000000000, 0.0000718100000000 ] - [ -0.0000063100000000, 0.0000049800000000, -0.0000705500000000 ] - [ -0.0124868000000000, -0.0001853400000000, -0.0006898100000000 ] - [ -0.0000033900000000, 0.0000008700000000, 0.0000632100000000 ] - [ -0.0000021800000000, 0.0000037800000000, 0.0000819400000000 ] - [ -0.0000021800000000, -0.0000037800000000, -0.0000819400000000 ] - [ -0.0000037700000000, -0.0000012000000000, -0.0000687500000000 ] - [ -0.0000037700000000, 0.0000012000000000, 0.0000687500000000 ] - [ -0.0000063100000000, -0.0000049800000000, 0.0000705500000000 ] - [ 0.0001360400000000, 0.0000480000000000, -0.0000718100000000 ] - [ -0.0000033900000000, -0.0000008700000000, -0.0000632100000000 ] - [ 0.0068990800000000, 0.0050027200000000, 0.0000155100000000 ] - [ 0.0068990800000000, -0.0050027200000000, -0.0000155100000000 ] - [ -0.0000003200000000, -0.0000019500000000, -0.0000025600000000 ] - [ -0.0002454400000000, 0.0001934500000000, 0.0000025800000000 ] - [ -0.0000046800000000, 0.0000003800000000, 0.0000027800000000 ] - [ -0.0000065000000000, -0.0000002900000000, -0.0000031700000000 ] - [ -0.0000032400000000, -0.0000013600000000, -0.0000021900000000 ] - [ -0.0000032400000000, 0.0000013600000000, 0.0000021900000000 ] - [ -0.0000065000000000, 0.0000002900000000, 0.0000031700000000 ] - [ -0.0000046800000000, -0.0000003800000000, -0.0000027800000000 ] - [ -0.0002454400000000, -0.0001934500000000, -0.0000025800000000 ] - [ -0.0000003200000000, 0.0000019500000000, 0.0000025600000000 ] - [ 0.0000796100000000, -0.0001066000000000, 0.0000962100000000 ] - [ -0.0020071500000000, 0.0030509300000000, -0.0065970300000000 ] - [ -0.0000706400000000, -0.0000211500000000, -0.0000031500000000 ] - [ -0.0020071500000000, -0.0030509300000000, 0.0065970300000000 ] - [ 0.0016191600000000, 0.0038042100000000, 0.0027964300000000 ] - [ 0.0001676700000000, -0.0001130000000000, -0.0002974700000000 ] - [ -0.0062020200000000, -0.0037200800000000, 0.0093341600000000 ] - [ 0.0000302500000000, 0.0000673100000000, -0.0000082300000000 ] - [ 0.0016191600000000, -0.0038042100000000, -0.0027964300000000 ] - [ -0.0062020200000000, 0.0037200800000000, -0.0093341600000000 ] - [ -0.0001000700000000, 0.0000067800000000, 0.0001643400000000 ] - [ 0.0240446400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000448600000000, -0.0000551100000000, -0.0000126500000000 ] - [ -0.0000124200000000, -0.0000003300000000, -0.0000050400000000 ] - [ 0.0000504000000000, 0.0000455500000000, -0.0000066200000000 ] - [ 0.0000757400000000, 0.0000119400000000, 0.0000084900000000 ] - [ -0.0000594500000000, -0.0000075700000000, 0.0000003400000000 ] - [ 0.0000775500000000, -0.0000116400000000, 0.0000115400000000 ] - [ -0.0000454000000000, -0.0000575600000000, 0.0000138400000000 ] - [ 0.0000181100000000, -0.0000678600000000, -0.0000081100000000 ] - [ -0.0000223200000000, -0.0000679300000000, 0.0000102600000000 ] - [ 0.0000181100000000, 0.0000678600000000, 0.0000081100000000 ] - [ -0.0000446500000000, 0.0000547600000000, 0.0000067400000000 ] - [ -0.0000206000000000, 0.0000730700000000, 0.0000129700000000 ] - [ -0.0000594500000000, 0.0000075700000000, -0.0000003400000000 ] - [ 0.0000047700000000, -0.0000001200000000, 0.0000069800000000 ] - [ 0.0000504000000000, -0.0000455500000000, 0.0000066200000000 ] - [ 0.0000042800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000448600000000, 0.0000551100000000, 0.0000126500000000 ] - [ 0.0000775500000000, 0.0000116400000000, -0.0000115400000000 ] - [ -0.0001000700000000, -0.0000067800000000, -0.0001643400000000 ] - [ 0.0000757400000000, -0.0000119400000000, -0.0000084900000000 ] - [ -0.0000446500000000, -0.0000547600000000, -0.0000067400000000 ] - [ 0.0000302500000000, -0.0000673100000000, 0.0000082300000000 ] - [ -0.0000206000000000, -0.0000730700000000, -0.0000129700000000 ] - [ 0.0001676700000000, 0.0001130000000000, 0.0002974700000000 ] - [ -0.0000454000000000, 0.0000575600000000, -0.0000138400000000 ] - [ -0.0000223200000000, 0.0000679300000000, -0.0000102600000000 ] - [ -0.0000706400000000, 0.0000211500000000, 0.0000031500000000 ] - [ 0.0000047700000000, 0.0000001200000000, -0.0000069800000000 ] - [ 0.0000796100000000, 0.0001066000000000, -0.0000962100000000 ] - [ -0.0000124200000000, 0.0000003300000000, 0.0000050400000000 ]- atom: 42 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0041082900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040970900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048031000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047867800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047782900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047999600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2662796800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062843000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063559000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2809432100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062194400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062123900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063870900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063959500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062389900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062122300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064382800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063627800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063649300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064344000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012839700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012627700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012845300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012843300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012845400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012853800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012840100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012844200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012623100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012843800000000 ] - [ -0.0004013900000000, 0.0003993200000000, 0.0023091100000000 ] - [ 0.0035171400000000, -0.0048740800000000, 0.0050659600000000 ] - [ 0.0000360300000000, -0.0005812800000000, 0.0023475200000000 ] - [ -0.0034675500000000, -0.0049896000000000, 0.0051525600000000 ] - [ -0.0025873500000000, 0.0054977900000000, 0.0051525600000000 ] - [ 0.0005465100000000, 0.0001479500000000, 0.0023091100000000 ] - [ -0.0059796500000000, -0.0006089000000000, 0.0050659600000000 ] - [ -0.0005214200000000, 0.0002594400000000, 0.0023475200000000 ] - [ 0.0024625100000000, 0.0054829800000000, 0.0050659600000000 ] - [ 0.0060549000000000, -0.0005081900000000, 0.0051525600000000 ] - [ -0.0001451300000000, -0.0005472700000000, 0.0023091100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5871299300000000 ] - [ 0.0004853900000000, 0.0003218400000000, 0.0023475200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058843200000000 ] - [ -0.0003954600000000, 0.0004138000000000, 0.0023101000000000 ] - [ 0.0001626700000000, -0.0005507500000000, 0.0023554700000000 ] - [ 0.0000516800000000, -0.0005887500000000, 0.0023357500000000 ] - [ -0.0000484600000000, -0.0005883900000000, 0.0023726900000000 ] - [ -0.0004853300000000, 0.0003361700000000, 0.0023726900000000 ] - [ 0.0005560900000000, 0.0001355800000000, 0.0023101000000000 ] - [ -0.0005583000000000, 0.0001345000000000, 0.0023554700000000 ] - [ -0.0005357100000000, 0.0002496200000000, 0.0023357500000000 ] - [ 0.0003956300000000, 0.0004162500000000, 0.0023554700000000 ] - [ 0.0005337900000000, 0.0002522200000000, 0.0023726900000000 ] - [ -0.0001606300000000, -0.0005493800000000, 0.0023101000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059140500000000 ] - [ 0.0004840300000000, 0.0003391300000000, 0.0023357500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058893500000000 ] - [ -0.0003960800000000, 0.0004127300000000, 0.0023521700000000 ] - [ 0.0001729200000000, -0.0005570600000000, 0.0023354500000000 ] - [ 0.0000226000000000, -0.0005791800000000, 0.0023458300000000 ] - [ -0.0000375100000000, -0.0005823200000000, 0.0023517200000000 ] - [ -0.0004855500000000, 0.0003236500000000, 0.0023517200000000 ] - [ 0.0005554700000000, 0.0001366500000000, 0.0023521700000000 ] - [ -0.0005688900000000, 0.0001287800000000, 0.0023354500000000 ] - [ -0.0005128800000000, 0.0002700200000000, 0.0023458300000000 ] - [ 0.0003959700000000, 0.0004282800000000, 0.0023354500000000 ] - [ 0.0005230600000000, 0.0002586700000000, 0.0023517200000000 ] - [ -0.0001594000000000, -0.0005493800000000, 0.0023521700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058972400000000 ] - [ 0.0004902900000000, 0.0003091600000000, 0.0023458300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059012800000000 ]