# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad57dc20-0c6f-4d5b-a94f-8c84aa96a6cd/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 Na3PS4 / P-42_1c (114) / materials id 28782](https://mdr.nims.go.jp/datasets/4e1c391e-fb6c-4114-8558-855e94de6dad) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-42_1c" number: 114 Hall_symbol: "P -4 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.888710230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.888710230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.020902760000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.426106390000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.573893610000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.073893610000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.926106390000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: S # 9 coordinates: [ 0.654063630000000, 0.309270400000000, 0.167823190000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.309270400000000, 0.345936370000000, 0.832176810000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.690729600000000, 0.654063630000000, 0.832176810000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.845936370000000, 0.809270400000000, 0.332176810000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.154063630000000, 0.190729600000000, 0.332176810000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.345936370000000, 0.690729600000000, 0.167823190000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.809270400000000, 0.154063630000000, 0.667823190000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.190729600000000, 0.845936370000000, 0.667823190000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.145165055084629, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.145165055084629, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142431825960797 ] # c*unit_cell: lattice: - [ 6.888710230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.888710230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.020902760000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.426106390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.573893610000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.073893610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.926106390000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.654063630000000, 0.309270400000000, 0.167823190000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.309270400000000, 0.345936370000000, 0.832176810000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.690729600000000, 0.654063630000000, 0.832176810000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.845936370000000, 0.809270400000000, 0.332176810000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.154063630000000, 0.190729600000000, 0.332176810000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.345936370000000, 0.690729600000000, 0.167823190000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.809270400000000, 0.154063630000000, 0.667823190000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.190729600000000, 0.845936370000000, 0.667823190000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 13.777420460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.777420460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.041805520000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.213053195000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.213053195000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.213053195000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.213053195000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.713053195000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.713053195000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.713053195000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.713053195000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.286946805000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.286946805000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.286946805000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.286946805000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.786946805000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.786946805000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.786946805000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.786946805000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.036946805000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.036946805000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.036946805000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.036946805000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.536946805000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.536946805000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.536946805000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.536946805000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.463053195000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.463053195000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.463053195000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.463053195000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.963053195000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.963053195000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.963053195000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.963053195000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: P # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.327031815000000, 0.154635200000000, 0.083911595000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.827031815000000, 0.154635200000000, 0.083911595000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.327031815000000, 0.654635200000000, 0.083911595000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.827031815000000, 0.654635200000000, 0.083911595000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.327031815000000, 0.154635200000000, 0.583911595000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.827031815000000, 0.154635200000000, 0.583911595000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.327031815000000, 0.654635200000000, 0.583911595000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.827031815000000, 0.654635200000000, 0.583911595000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.154635200000000, 0.172968185000000, 0.416088405000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.654635200000000, 0.172968185000000, 0.416088405000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.154635200000000, 0.672968185000000, 0.416088405000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.654635200000000, 0.672968185000000, 0.416088405000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.154635200000000, 0.172968185000000, 0.916088405000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.654635200000000, 0.172968185000000, 0.916088405000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.154635200000000, 0.672968185000000, 0.916088405000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.654635200000000, 0.672968185000000, 0.916088405000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.345364800000000, 0.327031815000000, 0.416088405000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.845364800000000, 0.327031815000000, 0.416088405000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.345364800000000, 0.827031815000000, 0.416088405000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.845364800000000, 0.827031815000000, 0.416088405000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.345364800000000, 0.327031815000000, 0.916088405000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.845364800000000, 0.327031815000000, 0.916088405000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.345364800000000, 0.827031815000000, 0.916088405000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.845364800000000, 0.827031815000000, 0.916088405000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.422968185000000, 0.404635200000000, 0.166088405000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.922968185000000, 0.404635200000000, 0.166088405000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.422968185000000, 0.904635200000000, 0.166088405000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.922968185000000, 0.904635200000000, 0.166088405000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.422968185000000, 0.404635200000000, 0.666088405000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.922968185000000, 0.404635200000000, 0.666088405000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.422968185000000, 0.904635200000000, 0.666088405000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.922968185000000, 0.904635200000000, 0.666088405000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.077031815000000, 0.095364800000000, 0.166088405000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.577031815000000, 0.095364800000000, 0.166088405000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.077031815000000, 0.595364800000000, 0.166088405000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.577031815000000, 0.595364800000000, 0.166088405000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.077031815000000, 0.095364800000000, 0.666088405000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.577031815000000, 0.095364800000000, 0.666088405000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.077031815000000, 0.595364800000000, 0.666088405000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.577031815000000, 0.595364800000000, 0.666088405000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.172968185000000, 0.345364800000000, 0.083911595000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.672968185000000, 0.345364800000000, 0.083911595000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.172968185000000, 0.845364800000000, 0.083911595000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.672968185000000, 0.845364800000000, 0.083911595000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.172968185000000, 0.345364800000000, 0.583911595000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.672968185000000, 0.345364800000000, 0.583911595000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.172968185000000, 0.845364800000000, 0.583911595000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.672968185000000, 0.845364800000000, 0.583911595000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.404635200000000, 0.077031815000000, 0.333911595000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.904635200000000, 0.077031815000000, 0.333911595000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.404635200000000, 0.577031815000000, 0.333911595000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.904635200000000, 0.577031815000000, 0.333911595000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.404635200000000, 0.077031815000000, 0.833911595000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.904635200000000, 0.077031815000000, 0.833911595000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.404635200000000, 0.577031815000000, 0.833911595000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.904635200000000, 0.577031815000000, 0.833911595000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.095364800000000, 0.422968185000000, 0.333911595000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.595364800000000, 0.422968185000000, 0.333911595000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.095364800000000, 0.922968185000000, 0.333911595000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.595364800000000, 0.922968185000000, 0.333911595000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.095364800000000, 0.422968185000000, 0.833911595000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.595364800000000, 0.422968185000000, 0.833911595000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.095364800000000, 0.922968185000000, 0.833911595000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.595364800000000, 0.922968185000000, 0.833911595000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Na) - [ 1.395130420000000, -0.041724420000000, 0.000000000000000 ] - [ 0.101642890000000, 1.073937630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.052584360000000 ]- # 2 (Na) - [ 1.073937630000000, -0.101642890000000, 0.000000000000000 ] - [ 0.041724420000000, 1.395130420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.052584360000000 ]- # 3 (Na) - [ 1.395130420000000, 0.041724420000000, 0.000000000000000 ] - [ -0.101642890000000, 1.073937630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.052584360000000 ]- # 4 (Na) - [ 1.073937630000000, 0.101642890000000, 0.000000000000000 ] - [ -0.041724420000000, 1.395130420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.052584360000000 ]- # 5 (Na) - [ 1.112490870000000, 0.026203100000000, 0.000000000000000 ] - [ -0.026203100000000, 1.112490870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.463683160000000 ]- # 6 (Na) - [ 1.112490870000000, -0.026203100000000, 0.000000000000000 ] - [ 0.026203100000000, 1.112490870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.463683160000000 ]- # 7 (P) - [ 2.753294300000000, -0.013710390000000, 0.000000000000000 ] - [ 0.013710390000000, 2.753294300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.701249980000000 ]- # 8 (P) - [ 2.753294300000000, 0.013710390000000, 0.000000000000000 ] - [ -0.013710390000000, 2.753294300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.701249980000000 ]- # 9 (S) - [ -1.433891800000000, 0.338196010000000, -0.237566970000000 ] - [ 0.289084180000000, -1.733534810000000, 0.383670890000000 ] - [ -0.238432090000000, 0.368073050000000, -1.567525460000000 ]- # 10 (S) - [ -1.733534810000000, -0.289084180000000, -0.383670890000000 ] - [ -0.338196010000000, -1.433891800000000, -0.237566970000000 ] - [ -0.368073050000000, -0.238432090000000, -1.567525460000000 ]- # 11 (S) - [ -1.733534810000000, -0.289084180000000, 0.383670890000000 ] - [ -0.338196010000000, -1.433891800000000, 0.237566970000000 ] - [ 0.368073050000000, 0.238432090000000, -1.567525460000000 ]- # 12 (S) - [ -1.433891800000000, -0.338196010000000, -0.237566970000000 ] - [ -0.289084180000000, -1.733534810000000, -0.383670890000000 ] - [ -0.238432090000000, -0.368073050000000, -1.567525460000000 ]- # 13 (S) - [ -1.433891800000000, -0.338196010000000, 0.237566970000000 ] - [ -0.289084180000000, -1.733534810000000, 0.383670890000000 ] - [ 0.238432090000000, 0.368073050000000, -1.567525460000000 ]- # 14 (S) - [ -1.433891800000000, 0.338196010000000, 0.237566970000000 ] - [ 0.289084180000000, -1.733534810000000, -0.383670890000000 ] - [ 0.238432090000000, -0.368073050000000, -1.567525460000000 ]- # 15 (S) - [ -1.733534810000000, 0.289084180000000, 0.383670890000000 ] - [ 0.338196010000000, -1.433891800000000, -0.237566970000000 ] - [ 0.368073050000000, -0.238432090000000, -1.567525460000000 ]- # 16 (S) - [ -1.733534810000000, 0.289084180000000, -0.383670890000000 ] - [ 0.338196010000000, -1.433891800000000, 0.237566970000000 ] - [ -0.368073050000000, 0.238432090000000, -1.567525460000000 ]dielectric_constant: - [ 4.330341010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.330341010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.288276390000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0296805100000000, 0.0036566800000000, 0.0002126300000000 ] - [ 0.0008918400000000, -0.0000292300000000, 0.0001951100000000 ] - [ -0.0001187600000000, 0.0000513700000000, 0.0001930400000000 ] - [ 0.0001224400000000, -0.0000033300000000, 0.0001928600000000 ] - [ -0.0001183800000000, -0.0000367600000000, 0.0001934300000000 ] - [ 0.0001018700000000, 0.0000052700000000, 0.0001927100000000 ] - [ -0.0000879800000000, 0.0000077200000000, 0.0001932700000000 ] - [ 0.0000534000000000, 0.0000158000000000, 0.0001930700000000 ] - [ 0.0001658300000000, -0.0006946900000000, -0.0005919200000000 ] - [ 0.0002280800000000, 0.0006944300000000, -0.0001689000000000 ] - [ 0.0002275800000000, 0.0006931600000000, -0.0002167400000000 ] - [ 0.0001671200000000, -0.0006957700000000, 0.0002059500000000 ] - [ -0.0000212500000000, -0.0000131000000000, -0.0002127700000000 ] - [ 0.0000491800000000, 0.0000122200000000, -0.0002098600000000 ] - [ 0.0000492900000000, 0.0000118700000000, -0.0001754200000000 ] - [ -0.0000212500000000, -0.0000130200000000, -0.0001743500000000 ] - [ 0.0000919100000000, -0.0005373900000000, 0.0003122000000000 ] - [ 0.0000909400000000, 0.0002329800000000, -0.0004080500000000 ] - [ 0.0000928500000000, 0.0002326900000000, 0.0000216500000000 ] - [ 0.0000923100000000, -0.0005378800000000, -0.0006987900000000 ] - [ 0.0000480100000000, -0.0001026800000000, -0.0002986200000000 ] - [ 0.0000476600000000, 0.0001983200000000, 0.0000272200000000 ] - [ 0.0000474900000000, 0.0001981000000000, -0.0004122700000000 ] - [ 0.0000477700000000, -0.0001027800000000, -0.0000869900000000 ] - [ -0.0012816300000000, -0.0001282500000000, 0.0001875500000000 ] - [ 0.0005461700000000, 0.0000994900000000, 0.0001929900000000 ] - [ -0.0001085800000000, 0.0000341000000000, 0.0001923600000000 ] - [ 0.0000808300000000, 0.0000015700000000, 0.0001929700000000 ] - [ -0.0009487700000000, -0.0001278600000000, 0.0001985900000000 ] - [ 0.0002618500000000, 0.0000342100000000, 0.0001925300000000 ] - [ -0.0000946400000000, 0.0000997600000000, 0.0001929100000000 ] - [ 0.0000624100000000, 0.0000014900000000, 0.0001928300000000 ] - [ 0.0003204500000000, 0.0001551400000000, 0.0008254400000000 ] - [ 0.0003221800000000, 0.0001550200000000, -0.0008281100000000 ] - [ 0.0000016300000000, 0.0000402300000000, 0.0000251100000000 ] - [ 0.0000014000000000, 0.0000402400000000, -0.0000255400000000 ] - [ 0.0001696800000000, -0.0001779100000000, -0.0006792000000000 ] - [ 0.0001708200000000, -0.0001780900000000, 0.0006797500000000 ] - [ 0.0000144200000000, 0.0000121100000000, -0.0000272700000000 ] - [ 0.0000143700000000, 0.0000121600000000, 0.0000270200000000 ] - [ -0.0011641900000000, -0.0000573600000000, 0.0000041000000000 ] - [ 0.0004270100000000, -0.0000170300000000, 0.0000252200000000 ] - [ -0.0011647000000000, -0.0000467800000000, -0.0000065300000000 ] - [ 0.0004265000000000, -0.0000173500000000, -0.0000256200000000 ] - [ -0.0000971300000000, -0.0000026000000000, -0.0000240600000000 ] - [ 0.0000637400000000, -0.0000060800000000, -0.0000014700000000 ] - [ -0.0000973300000000, -0.0000029600000000, 0.0000242400000000 ] - [ 0.0000638400000000, -0.0000059000000000, 0.0000011300000000 ] - [ 0.0062988800000000, 0.0008292800000000, -0.0010663400000000 ] - [ 0.0063567900000000, 0.0008246000000000, 0.0010762400000000 ] - [ 0.0000415600000000, 0.0000108800000000, -0.0001389900000000 ] - [ 0.0000426300000000, 0.0000106300000000, 0.0001396700000000 ] - [ 0.0000842600000000, -0.0000667300000000, 0.0000333700000000 ] - [ 0.0000824100000000, -0.0000689000000000, -0.0000335000000000 ] - [ 0.0000416900000000, 0.0000422300000000, -0.0000173800000000 ] - [ 0.0000433100000000, 0.0000428300000000, 0.0000175200000000 ] - [ -0.0019922500000000, 0.0008536400000000, -0.0008923100000000 ] - [ 0.0004670600000000, -0.0004170800000000, 0.0003525600000000 ] - [ -0.0020043200000000, 0.0008583600000000, 0.0008965700000000 ] - [ 0.0004684700000000, -0.0004161400000000, -0.0003513600000000 ] - [ -0.0013813100000000, -0.0003899200000000, -0.0003897400000000 ] - [ 0.0005839800000000, 0.0002731700000000, 0.0003207300000000 ] - [ -0.0013795100000000, -0.0003888000000000, 0.0003892800000000 ] - [ 0.0005849100000000, 0.0002745000000000, -0.0003203000000000 ] - [ 0.0049700300000000, -0.0025003400000000, 0.0023217500000000 ] - [ 0.0017944900000000, -0.0032489400000000, 0.0029513900000000 ] - [ 0.0029720800000000, -0.0037717000000000, 0.0033534800000000 ] - [ 0.0020432600000000, -0.0034811100000000, 0.0030998800000000 ] - [ 0.0028007100000000, -0.0037562300000000, 0.0031478400000000 ] - [ 0.0020375900000000, -0.0034399000000000, 0.0031641200000000 ] - [ 0.0025667600000000, -0.0033578200000000, 0.0029832600000000 ] - [ 0.0021836000000000, -0.0036104100000000, 0.0032528300000000 ] - [ -0.0024997600000000, -0.0019598900000000, -0.0027728000000000 ] - [ -0.0040788700000000, -0.0025439200000000, -0.0034532600000000 ] - [ -0.0030367000000000, -0.0023993100000000, -0.0029790500000000 ] - [ -0.0039053600000000, -0.0023566400000000, -0.0033082400000000 ] - [ -0.0028250200000000, -0.0021337400000000, -0.0030841700000000 ] - [ -0.0039172600000000, -0.0023930100000000, -0.0032837200000000 ] - [ -0.0033857100000000, -0.0027659700000000, -0.0036498500000000 ] - [ -0.0036959500000000, -0.0022659200000000, -0.0031382500000000 ] - [ 0.0040837300000000, 0.0022411600000000, -0.0034033500000000 ] - [ 0.0032160200000000, 0.0022856100000000, -0.0030754900000000 ] - [ 0.0046210500000000, 0.0026793700000000, -0.0036045000000000 ] - [ 0.0030386200000000, 0.0020965400000000, -0.0029266500000000 ] - [ 0.0037306100000000, 0.0018759600000000, -0.0027316600000000 ] - [ 0.0034253500000000, 0.0023776300000000, -0.0032448400000000 ] - [ 0.0042959200000000, 0.0025091100000000, -0.0032987900000000 ] - [ 0.0032031600000000, 0.0022482600000000, -0.0030977100000000 ] - [ -0.0023321300000000, -0.0036938700000000, -0.0031953700000000 ] - [ -0.0023505700000000, -0.0034352900000000, -0.0032035400000000 ] - [ 0.0050901000000000, -0.0083876600000000, -0.0059232800000000 ] - [ -0.0034188100000000, -0.0043226200000000, -0.0035834300000000 ] - [ -0.0023530800000000, -0.0035899900000000, -0.0031751800000000 ] - [ -0.0023276200000000, -0.0035694100000000, -0.0031908200000000 ] - [ -0.0023145900000000, -0.0034850500000000, -0.0032388700000000 ] - [ -0.0023615500000000, -0.0035854200000000, -0.0031452900000000 ] - [ 0.0094103200000000, -0.0010712400000000, -0.0005585500000000 ] - [ 0.0012183500000000, 0.0027959000000000, -0.0027995800000000 ] - [ 0.0023095100000000, 0.0034281500000000, -0.0031872300000000 ] - [ 0.0022913600000000, 0.0036832100000000, -0.0031768400000000 ] - [ 0.0023239900000000, 0.0036302700000000, -0.0031389600000000 ] - [ 0.0022807700000000, 0.0035349700000000, -0.0032403500000000 ] - [ 0.0022875200000000, 0.0035303200000000, -0.0032080600000000 ] - [ 0.0023125200000000, 0.0035454600000000, -0.0031880100000000 ] - [ -0.0016686000000000, 0.0033474100000000, 0.0030291400000000 ] - [ -0.0025967900000000, 0.0036364100000000, 0.0032804400000000 ] - [ 0.0003403600000000, 0.0045932100000000, 0.0040402800000000 ] - [ -0.0028456700000000, 0.0038695000000000, 0.0034314300000000 ] - [ -0.0020729000000000, 0.0037593800000000, 0.0033983000000000 ] - [ -0.0024576700000000, 0.0035062700000000, 0.0031277500000000 ] - [ -0.0018382300000000, 0.0033601400000000, 0.0032303600000000 ] - [ -0.0026013200000000, 0.0036776000000000, 0.0032161700000000 ] - [ -0.0013342700000000, 0.0038011400000000, 0.0052643500000000 ] - [ -0.0050114000000000, 0.0026098200000000, 0.0038878500000000 ] - [ -0.0035410500000000, 0.0023555300000000, 0.0031383400000000 ] - [ -0.0036100200000000, 0.0022886800000000, 0.0032497200000000 ] - [ -0.0035887300000000, 0.0023490700000000, 0.0032842800000000 ] - [ -0.0036049600000000, 0.0023606900000000, 0.0031374600000000 ] - [ -0.0035748300000000, 0.0022586700000000, 0.0031835000000000 ] - [ -0.0035791100000000, 0.0023109500000000, 0.0031903100000000 ] - [ 0.0035768800000000, -0.0022855100000000, 0.0032440100000000 ] - [ 0.0035044700000000, -0.0023495200000000, 0.0031284000000000 ] - [ 0.0056697200000000, -0.0009013800000000, 0.0012128400000000 ] - [ 0.0021075800000000, -0.0020346700000000, 0.0024965200000000 ] - [ 0.0035431800000000, -0.0023835200000000, 0.0031984700000000 ] - [ 0.0035382400000000, -0.0023275300000000, 0.0031888900000000 ] - [ 0.0035320800000000, -0.0022906100000000, 0.0030979300000000 ] - [ 0.0035122600000000, -0.0022821000000000, 0.0032430000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0036527100000000, -0.0174695000000000, 0.0002857400000000 ] - [ -0.0000323700000000, -0.0000541600000000, 0.0001929500000000 ] - [ 0.0000484800000000, 0.0003892400000000, 0.0001953200000000 ] - [ -0.0000064000000000, 0.0000633600000000, 0.0001928400000000 ] - [ -0.0000393800000000, -0.0002273700000000, 0.0001923900000000 ] - [ 0.0000026700000000, -0.0000673600000000, 0.0001931600000000 ] - [ 0.0000048100000000, 0.0002925400000000, 0.0001929600000000 ] - [ 0.0000126900000000, 0.0000546300000000, 0.0001929200000000 ] - [ -0.0003276000000000, 0.0002302100000000, -0.0001116400000000 ] - [ 0.0003207700000000, 0.0001680600000000, -0.0001336900000000 ] - [ 0.0003194800000000, 0.0001701700000000, -0.0002507800000000 ] - [ -0.0003256800000000, 0.0002311600000000, -0.0002758200000000 ] - [ -0.0001420100000000, 0.0000520900000000, -0.0002998300000000 ] - [ 0.0001353900000000, -0.0000179300000000, -0.0003049700000000 ] - [ 0.0001347800000000, -0.0000184100000000, -0.0000810400000000 ] - [ -0.0001412700000000, 0.0000523000000000, -0.0000866800000000 ] - [ -0.0002369500000000, 0.0001573500000000, -0.0002567500000000 ] - [ 0.0005347600000000, 0.0001584900000000, -0.0001553400000000 ] - [ 0.0005333300000000, 0.0001583000000000, -0.0002296500000000 ] - [ -0.0002361400000000, 0.0001595800000000, -0.0001278600000000 ] - [ -0.0002026100000000, 0.0000453900000000, -0.0000753300000000 ] - [ 0.0000989400000000, 0.0000447300000000, -0.0001290100000000 ] - [ 0.0000987100000000, 0.0000457200000000, -0.0002574600000000 ] - [ -0.0002013600000000, 0.0000452500000000, -0.0003105600000000 ] - [ -0.0000506800000000, -0.0009519300000000, 0.0001859500000000 ] - [ -0.0000450700000000, -0.0000973900000000, 0.0001928200000000 ] - [ -0.0000081200000000, 0.0002589000000000, 0.0001925100000000 ] - [ 0.0000091500000000, 0.0000599400000000, 0.0001928400000000 ] - [ -0.0000507400000000, -0.0012834100000000, 0.0001991700000000 ] - [ -0.0000079600000000, -0.0001112300000000, 0.0001937100000000 ] - [ -0.0000451300000000, 0.0005437400000000, 0.0001925500000000 ] - [ 0.0000091900000000, 0.0000779500000000, 0.0001930900000000 ] - [ 0.0000753000000000, -0.0005288900000000, -0.0001917700000000 ] - [ 0.0000755400000000, -0.0005306000000000, 0.0001940500000000 ] - [ -0.0000155200000000, 0.0002460700000000, -0.0000329900000000 ] - [ -0.0000148100000000, 0.0002459200000000, 0.0000326200000000 ] - [ 0.0000464100000000, -0.0002764000000000, -0.0001622400000000 ] - [ 0.0000464600000000, -0.0002748800000000, 0.0001603600000000 ] - [ -0.0000018800000000, 0.0001340400000000, 0.0000067400000000 ] - [ -0.0000011800000000, 0.0001339000000000, -0.0000068800000000 ] - [ 0.0000321100000000, 0.0038164700000000, 0.0007298700000000 ] - [ -0.0000217000000000, -0.0000243900000000, 0.0000114800000000 ] - [ 0.0000310600000000, 0.0037601900000000, -0.0007206000000000 ] - [ -0.0000219800000000, -0.0000236400000000, -0.0000115800000000 ] - [ -0.0000127900000000, -0.0000208000000000, -0.0001457100000000 ] - [ 0.0000096900000000, 0.0000076800000000, -0.0000146600000000 ] - [ -0.0000131300000000, -0.0000211000000000, 0.0001451900000000 ] - [ 0.0000098500000000, 0.0000077400000000, 0.0000147100000000 ] - [ 0.0001742400000000, -0.0041040400000000, 0.0035161500000000 ] - [ 0.0001508900000000, -0.0041040400000000, -0.0035146600000000 ] - [ 0.0001000500000000, 0.0005013100000000, -0.0002989500000000 ] - [ 0.0001020200000000, 0.0005015800000000, 0.0002984600000000 ] - [ 0.0001861900000000, -0.0005584900000000, 0.0001161400000000 ] - [ 0.0001886500000000, -0.0005578300000000, -0.0001161100000000 ] - [ -0.0000438100000000, 0.0003703900000000, -0.0001208200000000 ] - [ -0.0000430600000000, 0.0003702400000000, 0.0001213900000000 ] - [ -0.0025926800000000, 0.0024469700000000, -0.0017722700000000 ] - [ 0.0000120600000000, 0.0001765600000000, -0.0000613500000000 ] - [ -0.0025967800000000, 0.0024358800000000, 0.0017672600000000 ] - [ 0.0000111900000000, 0.0001790100000000, 0.0000630800000000 ] - [ 0.0010325300000000, 0.0006910800000000, 0.0006683600000000 ] - [ -0.0000162300000000, 0.0000575300000000, 0.0000711000000000 ] - [ 0.0010261100000000, 0.0006874700000000, -0.0006655200000000 ] - [ -0.0000149800000000, 0.0000589800000000, -0.0000729300000000 ] - [ 0.0045824300000000, -0.0025037400000000, 0.0026026900000000 ] - [ 0.0023698400000000, -0.0036705200000000, 0.0032407700000000 ] - [ 0.0027451100000000, -0.0043004800000000, 0.0030406600000000 ] - [ 0.0023341100000000, -0.0036154100000000, 0.0032382800000000 ] - [ 0.0021432200000000, -0.0035142500000000, 0.0029694800000000 ] - [ 0.0023270800000000, -0.0035729100000000, 0.0031362700000000 ] - [ 0.0022620700000000, -0.0040105700000000, 0.0035390500000000 ] - [ 0.0023210900000000, -0.0035804100000000, 0.0032066000000000 ] - [ -0.0036798700000000, -0.0029136200000000, -0.0042683400000000 ] - [ -0.0035861600000000, -0.0023469700000000, -0.0032214900000000 ] - [ -0.0037436300000000, -0.0025238500000000, -0.0030249000000000 ] - [ -0.0035471100000000, -0.0023411800000000, -0.0032010600000000 ] - [ -0.0029188000000000, -0.0024083900000000, -0.0025553800000000 ] - [ -0.0035957400000000, -0.0023311900000000, -0.0031223400000000 ] - [ -0.0035757900000000, -0.0033667700000000, -0.0041459400000000 ] - [ -0.0035391200000000, -0.0023634700000000, -0.0032173100000000 ] - [ 0.0033777600000000, 0.0021187000000000, -0.0033609700000000 ] - [ 0.0035743000000000, 0.0022991600000000, -0.0031813300000000 ] - [ 0.0034425300000000, 0.0017301500000000, -0.0021217700000000 ] - [ 0.0035312600000000, 0.0022917400000000, -0.0031589200000000 ] - [ 0.0035472300000000, 0.0012767600000000, -0.0022400800000000 ] - [ 0.0035834200000000, 0.0022800200000000, -0.0031653100000000 ] - [ 0.0042004700000000, 0.0022340600000000, -0.0038252500000000 ] - [ 0.0035276000000000, 0.0023102800000000, -0.0032619500000000 ] - [ -0.0024978400000000, -0.0039774400000000, -0.0033733000000000 ] - [ -0.0023265300000000, -0.0038425900000000, -0.0032466100000000 ] - [ -0.0064022800000000, 0.0010105100000000, -0.0007632700000000 ] - [ -0.0022712700000000, -0.0025425800000000, -0.0034561600000000 ] - [ -0.0024117800000000, -0.0038191200000000, -0.0031975800000000 ] - [ -0.0023094400000000, -0.0036977700000000, -0.0032062100000000 ] - [ -0.0022224600000000, -0.0032107300000000, -0.0031259700000000 ] - [ -0.0023913400000000, -0.0034036400000000, -0.0031889700000000 ] - [ -0.0018634900000000, 0.0081497000000000, -0.0056528800000000 ] - [ 0.0023689500000000, 0.0045782500000000, -0.0029315500000000 ] - [ 0.0021466000000000, 0.0031477100000000, -0.0030113100000000 ] - [ 0.0023147600000000, 0.0032785800000000, -0.0031358600000000 ] - [ 0.0024178000000000, 0.0039085100000000, -0.0032539200000000 ] - [ 0.0022494000000000, 0.0037165900000000, -0.0031954800000000 ] - [ 0.0022297700000000, 0.0033029100000000, -0.0031862000000000 ] - [ 0.0023324200000000, 0.0034206000000000, -0.0031763300000000 ] - [ -0.0018961700000000, 0.0028182800000000, 0.0033438900000000 ] - [ -0.0023073800000000, 0.0035064200000000, 0.0031434500000000 ] - [ -0.0000918800000000, 0.0045415800000000, 0.0037081300000000 ] - [ -0.0022703600000000, 0.0034486000000000, 0.0031415500000000 ] - [ -0.0023789300000000, 0.0031067900000000, 0.0028426400000000 ] - [ -0.0023211800000000, 0.0035411700000000, 0.0031753100000000 ] - [ -0.0024953900000000, 0.0036039200000000, 0.0034120500000000 ] - [ -0.0023135200000000, 0.0035480300000000, 0.0032449600000000 ] - [ -0.0028722300000000, 0.0047819100000000, 0.0053764000000000 ] - [ -0.0035734500000000, 0.0030989700000000, 0.0024889000000000 ] - [ -0.0034248000000000, 0.0020108800000000, 0.0031109800000000 ] - [ -0.0035739200000000, 0.0021666600000000, 0.0032056100000000 ] - [ -0.0037785300000000, 0.0026899800000000, 0.0033123100000000 ] - [ -0.0035526500000000, 0.0025149000000000, 0.0032493200000000 ] - [ -0.0034711600000000, 0.0020004800000000, 0.0031422500000000 ] - [ -0.0035695000000000, 0.0021676000000000, 0.0031611800000000 ] - [ 0.0036972100000000, -0.0026313300000000, 0.0032723400000000 ] - [ 0.0035464000000000, -0.0024731100000000, 0.0031776200000000 ] - [ 0.0042171600000000, 0.0001376500000000, 0.0010283600000000 ] - [ 0.0035509400000000, -0.0015456500000000, 0.0038961000000000 ] - [ 0.0036519800000000, -0.0026430700000000, 0.0032419900000000 ] - [ 0.0035513800000000, -0.0024732800000000, 0.0032199300000000 ] - [ 0.0033463300000000, -0.0019500000000000, 0.0030710800000000 ] - [ 0.0035668700000000, -0.0021283500000000, 0.0031313400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0142765300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001270500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000835100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001389900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005036900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002574000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004979800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002568000000000 ] - [ -0.0000593100000000, 0.0000227900000000, -0.0005164000000000 ] - [ 0.0000823100000000, 0.0003978300000000, -0.0005151000000000 ] - [ -0.0000823100000000, -0.0003978300000000, -0.0005151000000000 ] - [ 0.0000593100000000, -0.0000227900000000, -0.0005164000000000 ] - [ 0.0001109200000000, -0.0000169200000000, -0.0000211600000000 ] - [ -0.0001067700000000, 0.0000191200000000, -0.0000209800000000 ] - [ 0.0001067700000000, -0.0000191200000000, -0.0000209800000000 ] - [ -0.0001109200000000, 0.0000169200000000, -0.0000211600000000 ] - [ 0.0002144600000000, 0.0000363400000000, -0.0002285200000000 ] - [ -0.0005050800000000, -0.0000649600000000, -0.0002294200000000 ] - [ 0.0005050800000000, 0.0000649600000000, -0.0002294200000000 ] - [ -0.0002144600000000, -0.0000363400000000, -0.0002285200000000 ] - [ -0.0002204200000000, 0.0000646200000000, -0.0000193700000000 ] - [ 0.0001061100000000, 0.0001172600000000, -0.0000201100000000 ] - [ -0.0001061100000000, -0.0001172600000000, -0.0000201100000000 ] - [ 0.0002204200000000, -0.0000646200000000, -0.0000193700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039664200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002523900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001211000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001908500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039109700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001215300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002520600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001906700000000 ] - [ 0.0005481700000000, -0.0000822800000000, 0.0000850700000000 ] - [ -0.0005481700000000, 0.0000822800000000, 0.0000850700000000 ] - [ 0.0001694500000000, 0.0000018100000000, 0.0000072500000000 ] - [ -0.0001694500000000, -0.0000018100000000, 0.0000072500000000 ] - [ -0.0002815500000000, 0.0000717400000000, 0.0003797900000000 ] - [ 0.0002815500000000, -0.0000717400000000, 0.0003797900000000 ] - [ -0.0000696800000000, 0.0000020100000000, 0.0000228100000000 ] - [ 0.0000696800000000, -0.0000020100000000, 0.0000228100000000 ] - [ 0.0000129900000000, 0.0008489100000000, -0.0010749700000000 ] - [ -0.0000032400000000, 0.0000903300000000, -0.0001044800000000 ] - [ -0.0000129900000000, -0.0008489100000000, -0.0010749700000000 ] - [ 0.0000032400000000, -0.0000903300000000, -0.0001044800000000 ] - [ 0.0000000000000000, 0.0000126800000000, 0.0004068700000000 ] - [ 0.0000012600000000, 0.0000055900000000, 0.0000682500000000 ] - [ 0.0000000000000000, -0.0000126800000000, 0.0004068700000000 ] - [ -0.0000012600000000, -0.0000055900000000, 0.0000682500000000 ] - [ -0.0016850400000000, 0.0033611600000000, -0.0038724200000000 ] - [ 0.0016850400000000, -0.0033611600000000, -0.0038724200000000 ] - [ 0.0000951200000000, 0.0001227700000000, -0.0005575900000000 ] - [ -0.0000951200000000, -0.0001227700000000, -0.0005575900000000 ] - [ 0.0002339500000000, -0.0002941100000000, 0.0004744900000000 ] - [ -0.0002339500000000, 0.0002941100000000, 0.0004744900000000 ] - [ 0.0001559000000000, -0.0001191800000000, 0.0003851200000000 ] - [ -0.0001559000000000, 0.0001191800000000, 0.0003851200000000 ] - [ 0.0021803500000000, -0.0016703200000000, 0.0019750900000000 ] - [ -0.0000595600000000, 0.0000843200000000, -0.0001008000000000 ] - [ -0.0021803500000000, 0.0016703200000000, 0.0019750900000000 ] - [ 0.0000595600000000, -0.0000843200000000, -0.0001008000000000 ] - [ 0.0012320200000000, 0.0007627800000000, 0.0009168400000000 ] - [ 0.0000654500000000, 0.0001842000000000, 0.0002914900000000 ] - [ -0.0012320200000000, -0.0007627800000000, 0.0009168400000000 ] - [ -0.0000654500000000, -0.0001842000000000, 0.0002914900000000 ] - [ 0.0004635000000000, -0.0039251500000000, 0.0040291200000000 ] - [ 0.0023244500000000, -0.0036427400000000, 0.0032789700000000 ] - [ 0.0028678500000000, -0.0041264900000000, 0.0032383700000000 ] - [ 0.0022850300000000, -0.0035253000000000, 0.0032146400000000 ] - [ 0.0021722700000000, -0.0037006800000000, 0.0028177900000000 ] - [ 0.0022933200000000, -0.0035472700000000, 0.0030769300000000 ] - [ 0.0023839700000000, -0.0030479600000000, 0.0026435700000000 ] - [ 0.0023123900000000, -0.0034829100000000, 0.0031015000000000 ] - [ -0.0037466700000000, -0.0032810000000000, -0.0041783700000000 ] - [ -0.0036358900000000, -0.0024555100000000, -0.0033844700000000 ] - [ -0.0033601800000000, -0.0020102000000000, -0.0032577800000000 ] - [ -0.0035398000000000, -0.0021853300000000, -0.0032380800000000 ] - [ -0.0040208400000000, -0.0020741600000000, -0.0036800100000000 ] - [ -0.0035098000000000, -0.0023612800000000, -0.0031365600000000 ] - [ -0.0035686600000000, -0.0029986400000000, -0.0040642200000000 ] - [ -0.0035191800000000, -0.0022921800000000, -0.0031577500000000 ] - [ 0.0033601800000000, 0.0020102000000000, -0.0032577800000000 ] - [ 0.0035398000000000, 0.0021853300000000, -0.0032380800000000 ] - [ 0.0037466700000000, 0.0032810000000000, -0.0041783700000000 ] - [ 0.0036358900000000, 0.0024555100000000, -0.0033844700000000 ] - [ 0.0035686600000000, 0.0029986400000000, -0.0040642200000000 ] - [ 0.0035191800000000, 0.0022921800000000, -0.0031577500000000 ] - [ 0.0040208400000000, 0.0020741600000000, -0.0036800100000000 ] - [ 0.0035098000000000, 0.0023612800000000, -0.0031365600000000 ] - [ -0.0021282400000000, -0.0034863300000000, -0.0028019400000000 ] - [ -0.0024307200000000, -0.0035534200000000, -0.0030097900000000 ] - [ -0.0047118400000000, -0.0010590400000000, -0.0010818200000000 ] - [ -0.0020794200000000, -0.0037312300000000, -0.0022205700000000 ] - [ -0.0023400000000000, -0.0035945400000000, -0.0034698300000000 ] - [ -0.0023593600000000, -0.0035974600000000, -0.0033516700000000 ] - [ -0.0023622000000000, -0.0036749200000000, -0.0035406600000000 ] - [ -0.0023899500000000, -0.0035965300000000, -0.0034318200000000 ] - [ 0.0047118400000000, 0.0010590400000000, -0.0010818200000000 ] - [ 0.0020794200000000, 0.0037312300000000, -0.0022205700000000 ] - [ 0.0021282400000000, 0.0034863300000000, -0.0028019400000000 ] - [ 0.0024307200000000, 0.0035534200000000, -0.0030097900000000 ] - [ 0.0023622000000000, 0.0036749200000000, -0.0035406600000000 ] - [ 0.0023899500000000, 0.0035965300000000, -0.0034318200000000 ] - [ 0.0023400000000000, 0.0035945400000000, -0.0034698300000000 ] - [ 0.0023593600000000, 0.0035974600000000, -0.0033516700000000 ] - [ -0.0028678500000000, 0.0041264900000000, 0.0032383700000000 ] - [ -0.0022850300000000, 0.0035253000000000, 0.0032146400000000 ] - [ -0.0004635000000000, 0.0039251500000000, 0.0040291200000000 ] - [ -0.0023244500000000, 0.0036427400000000, 0.0032789700000000 ] - [ -0.0023839700000000, 0.0030479600000000, 0.0026435700000000 ] - [ -0.0023123900000000, 0.0034829100000000, 0.0031015000000000 ] - [ -0.0021722700000000, 0.0037006800000000, 0.0028177900000000 ] - [ -0.0022933200000000, 0.0035472700000000, 0.0030769300000000 ] - [ -0.0026492100000000, 0.0044681200000000, 0.0070240900000000 ] - [ -0.0033872900000000, 0.0016499000000000, 0.0039800900000000 ] - [ -0.0036488500000000, 0.0023923800000000, 0.0035087600000000 ] - [ -0.0035881700000000, 0.0023615600000000, 0.0033803900000000 ] - [ -0.0032796900000000, 0.0021818900000000, 0.0027994500000000 ] - [ -0.0036312700000000, 0.0023194800000000, 0.0030203500000000 ] - [ -0.0033876700000000, 0.0022944700000000, 0.0028937600000000 ] - [ -0.0036265600000000, 0.0023132300000000, 0.0030518800000000 ] - [ 0.0036488500000000, -0.0023923800000000, 0.0035087600000000 ] - [ 0.0035881700000000, -0.0023615600000000, 0.0033803900000000 ] - [ 0.0026492100000000, -0.0044681200000000, 0.0070240900000000 ] - [ 0.0033872900000000, -0.0016499000000000, 0.0039800900000000 ] - [ 0.0033876700000000, -0.0022944700000000, 0.0028937600000000 ] - [ 0.0036265600000000, -0.0023132300000000, 0.0030518800000000 ] - [ 0.0032796900000000, -0.0021818900000000, 0.0027994500000000 ] - [ 0.0036312700000000, -0.0023194800000000, 0.0030203500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0145897500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002622400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004724800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002498400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001110000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001312500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001087600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001318500000000 ] - [ 0.0000585500000000, -0.0000243800000000, 0.0001256200000000 ] - [ -0.0000821000000000, -0.0003995600000000, 0.0001272500000000 ] - [ 0.0000821000000000, 0.0003995600000000, 0.0001272500000000 ] - [ -0.0000585500000000, 0.0000243800000000, 0.0001256200000000 ] - [ -0.0001115500000000, 0.0000171300000000, -0.0003669100000000 ] - [ 0.0001070700000000, -0.0000189400000000, -0.0003664700000000 ] - [ -0.0001070700000000, 0.0000189400000000, -0.0003664700000000 ] - [ 0.0001115500000000, -0.0000171300000000, -0.0003669100000000 ] - [ -0.0002150000000000, -0.0000380000000000, -0.0001583100000000 ] - [ 0.0005057300000000, 0.0000648100000000, -0.0001592100000000 ] - [ -0.0005057300000000, -0.0000648100000000, -0.0001592100000000 ] - [ 0.0002150000000000, 0.0000380000000000, -0.0001583100000000 ] - [ 0.0002185500000000, -0.0000644600000000, -0.0003680000000000 ] - [ -0.0001054700000000, -0.0001180200000000, -0.0003690000000000 ] - [ 0.0001054700000000, 0.0001180200000000, -0.0003690000000000 ] - [ -0.0002185500000000, 0.0000644600000000, -0.0003680000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035161700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001361800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002674400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001986700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035717700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002681800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001361600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001988100000000 ] - [ -0.0005513800000000, 0.0000831200000000, -0.0000835400000000 ] - [ 0.0005513800000000, -0.0000831200000000, -0.0000835400000000 ] - [ -0.0001696900000000, -0.0000016500000000, -0.0000070100000000 ] - [ 0.0001696900000000, 0.0000016500000000, -0.0000070100000000 ] - [ 0.0002801300000000, -0.0000736300000000, -0.0003813800000000 ] - [ -0.0002801300000000, 0.0000736300000000, -0.0003813800000000 ] - [ 0.0000691200000000, -0.0000019500000000, -0.0000226300000000 ] - [ -0.0000691200000000, 0.0000019500000000, -0.0000226300000000 ] - [ -0.0000135600000000, -0.0008605500000000, 0.0010699700000000 ] - [ 0.0000032200000000, -0.0000911200000000, 0.0001045900000000 ] - [ 0.0000135600000000, 0.0008605500000000, 0.0010699700000000 ] - [ -0.0000032200000000, 0.0000911200000000, 0.0001045900000000 ] - [ 0.0000002900000000, -0.0000123400000000, -0.0004061100000000 ] - [ -0.0000012100000000, -0.0000054700000000, -0.0000679400000000 ] - [ -0.0000002900000000, 0.0000123400000000, -0.0004061100000000 ] - [ 0.0000012100000000, 0.0000054700000000, -0.0000679400000000 ] - [ 0.0017046100000000, -0.0033544100000000, 0.0038607400000000 ] - [ -0.0017046100000000, 0.0033544100000000, 0.0038607400000000 ] - [ -0.0000973900000000, -0.0001227100000000, 0.0005572200000000 ] - [ 0.0000973900000000, 0.0001227100000000, 0.0005572200000000 ] - [ -0.0002364100000000, 0.0002947100000000, -0.0004743900000000 ] - [ 0.0002364100000000, -0.0002947100000000, -0.0004743900000000 ] - [ -0.0001570400000000, 0.0001188100000000, -0.0003843300000000 ] - [ 0.0001570400000000, -0.0001188100000000, -0.0003843300000000 ] - [ -0.0021718400000000, 0.0016731300000000, -0.0019791900000000 ] - [ 0.0000600500000000, -0.0000859700000000, 0.0001033700000000 ] - [ 0.0021718400000000, -0.0016731300000000, -0.0019791900000000 ] - [ -0.0000600500000000, 0.0000859700000000, 0.0001033700000000 ] - [ -0.0012220600000000, -0.0007584700000000, -0.0009113500000000 ] - [ -0.0000664300000000, -0.0001858100000000, -0.0002932300000000 ] - [ 0.0012220600000000, 0.0007584700000000, -0.0009113500000000 ] - [ 0.0000664300000000, 0.0001858100000000, -0.0002932300000000 ] - [ 0.0041940500000000, -0.0031266100000000, 0.0023058500000000 ] - [ 0.0023115900000000, -0.0034662000000000, 0.0030954100000000 ] - [ 0.0017672800000000, -0.0029835700000000, 0.0031378700000000 ] - [ 0.0023514100000000, -0.0035863600000000, 0.0031606600000000 ] - [ 0.0024630400000000, -0.0034108900000000, 0.0035578200000000 ] - [ 0.0023444000000000, -0.0035640000000000, 0.0033009000000000 ] - [ 0.0022545800000000, -0.0040607100000000, 0.0037302200000000 ] - [ 0.0023249200000000, -0.0036288300000000, 0.0032759600000000 ] - [ -0.0033650000000000, -0.0013649900000000, -0.0022026100000000 ] - [ -0.0034747900000000, -0.0021805600000000, -0.0029901400000000 ] - [ -0.0037490300000000, -0.0026268600000000, -0.0031184200000000 ] - [ -0.0035721900000000, -0.0024525100000000, -0.0031375900000000 ] - [ -0.0030901400000000, -0.0025664700000000, -0.0026957600000000 ] - [ -0.0036017000000000, -0.0022756300000000, -0.0032409200000000 ] - [ -0.0035419000000000, -0.0016422700000000, -0.0023156600000000 ] - [ -0.0035913800000000, -0.0023448600000000, -0.0032184300000000 ] - [ 0.0037490300000000, 0.0026268600000000, -0.0031184200000000 ] - [ 0.0035721900000000, 0.0024525100000000, -0.0031375900000000 ] - [ 0.0033650000000000, 0.0013649900000000, -0.0022026100000000 ] - [ 0.0034747900000000, 0.0021805600000000, -0.0029901400000000 ] - [ 0.0035419000000000, 0.0016422700000000, -0.0023156600000000 ] - [ 0.0035913800000000, 0.0023448600000000, -0.0032184300000000 ] - [ 0.0030901400000000, 0.0025664700000000, -0.0026957600000000 ] - [ 0.0036017000000000, 0.0022756300000000, -0.0032409200000000 ] - [ -0.0025097200000000, -0.0036243200000000, -0.0035742500000000 ] - [ -0.0022055100000000, -0.0035569700000000, -0.0033665900000000 ] - [ 0.0000779900000000, -0.0060509400000000, -0.0052713900000000 ] - [ -0.0025573900000000, -0.0033830600000000, -0.0041528400000000 ] - [ -0.0022979200000000, -0.0035169000000000, -0.0029068700000000 ] - [ -0.0022773500000000, -0.0035136900000000, -0.0030245200000000 ] - [ -0.0022758500000000, -0.0034359600000000, -0.0028354300000000 ] - [ -0.0022460800000000, -0.0035147100000000, -0.0029434900000000 ] - [ -0.0000779900000000, 0.0060509400000000, -0.0052713900000000 ] - [ 0.0025573900000000, 0.0033830600000000, -0.0041528400000000 ] - [ 0.0025097200000000, 0.0036243200000000, -0.0035742500000000 ] - [ 0.0022055100000000, 0.0035569700000000, -0.0033665900000000 ] - [ 0.0022758500000000, 0.0034359600000000, -0.0028354300000000 ] - [ 0.0022460800000000, 0.0035147100000000, -0.0029434900000000 ] - [ 0.0022979200000000, 0.0035169000000000, -0.0029068700000000 ] - [ 0.0022773500000000, 0.0035136900000000, -0.0030245200000000 ] - [ -0.0017672800000000, 0.0029835700000000, 0.0031378700000000 ] - [ -0.0023514100000000, 0.0035863600000000, 0.0031606600000000 ] - [ -0.0041940500000000, 0.0031266100000000, 0.0023058500000000 ] - [ -0.0023115900000000, 0.0034662000000000, 0.0030954100000000 ] - [ -0.0022545800000000, 0.0040607100000000, 0.0037302200000000 ] - [ -0.0023249200000000, 0.0036288300000000, 0.0032759600000000 ] - [ -0.0024630400000000, 0.0034108900000000, 0.0035578200000000 ] - [ -0.0023444000000000, 0.0035640000000000, 0.0033009000000000 ] - [ -0.0043667700000000, 0.0002181800000000, -0.0005895400000000 ] - [ -0.0037247200000000, 0.0029882300000000, 0.0023979200000000 ] - [ -0.0034636700000000, 0.0022446000000000, 0.0028681800000000 ] - [ -0.0035216100000000, 0.0022753600000000, 0.0029955200000000 ] - [ -0.0038328000000000, 0.0024557900000000, 0.0035776900000000 ] - [ -0.0034787100000000, 0.0023169500000000, 0.0033555700000000 ] - [ -0.0037243600000000, 0.0023432600000000, 0.0034828200000000 ] - [ -0.0034841300000000, 0.0023240600000000, 0.0033247200000000 ] - [ 0.0034636700000000, -0.0022446000000000, 0.0028681800000000 ] - [ 0.0035216100000000, -0.0022753600000000, 0.0029955200000000 ] - [ 0.0043667700000000, -0.0002181800000000, -0.0005895400000000 ] - [ 0.0037247200000000, -0.0029882300000000, 0.0023979200000000 ] - [ 0.0037243600000000, -0.0023432600000000, 0.0034828200000000 ] - [ 0.0034841300000000, -0.0023240600000000, 0.0033247200000000 ] - [ 0.0038328000000000, -0.0024557900000000, 0.0035776900000000 ] - [ 0.0034787100000000, -0.0023169500000000, 0.0033555700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003228700000000, 0.0000816400000000, 0.0007453800000000 ] - [ 0.0003233800000000, 0.0000800100000000, -0.0003538600000000 ] - [ 0.0000032200000000, -0.0000097100000000, 0.0003630800000000 ] - [ 0.0000035500000000, -0.0000098900000000, 0.0000236900000000 ] - [ 0.0001708500000000, 0.0000503800000000, -0.0000879700000000 ] - [ 0.0001734100000000, 0.0000526000000000, 0.0004745300000000 ] - [ 0.0000165000000000, 0.0000038900000000, 0.0001236900000000 ] - [ 0.0000167100000000, 0.0000035000000000, 0.0002624300000000 ] - [ -0.0002809100000000, 0.0001783800000000, -0.0001202600000000 ] - [ 0.0001281800000000, -0.0000102600000000, -0.0001901800000000 ] - [ -0.0002823100000000, 0.0001803500000000, -0.0002662600000000 ] - [ 0.0001276700000000, -0.0000104400000000, -0.0001951000000000 ] - [ -0.0005366800000000, -0.0001550300000000, -0.0002758900000000 ] - [ 0.0002397700000000, -0.0000385200000000, -0.0001916900000000 ] - [ -0.0005344800000000, -0.0001524000000000, -0.0001103300000000 ] - [ 0.0002395200000000, -0.0000391500000000, -0.0001953000000000 ] - [ -0.0011671700000000, -0.0000403000000000, -0.0002072600000000 ] - [ 0.0004237400000000, 0.0000207600000000, -0.0001896700000000 ] - [ -0.0011676600000000, -0.0000252300000000, -0.0001810700000000 ] - [ 0.0004238100000000, 0.0000209700000000, -0.0001965300000000 ] - [ -0.0001006800000000, 0.0000109200000000, -0.0001930600000000 ] - [ 0.0000606500000000, -0.0000112500000000, -0.0001941300000000 ] - [ -0.0001003300000000, 0.0000121300000000, -0.0001934700000000 ] - [ 0.0000607600000000, -0.0000108900000000, -0.0001928100000000 ] - [ -0.0000169500000000, -0.0000005900000000, 0.0001803900000000 ] - [ -0.0000156400000000, 0.0000001600000000, 0.0002057100000000 ] - [ 0.0000120100000000, -0.0000036800000000, 0.0001880000000000 ] - [ 0.0000123400000000, -0.0000034800000000, 0.0001987300000000 ] - [ 0.0038196100000000, -0.0000496300000000, -0.0006683200000000 ] - [ 0.0037655100000000, -0.0000486700000000, 0.0010420600000000 ] - [ -0.0000199400000000, -0.0000143500000000, 0.0001027200000000 ] - [ -0.0000194900000000, -0.0000143300000000, 0.0002842700000000 ] - [ -0.0112891900000000, 0.0000017300000000, 0.0000377000000000 ] - [ 0.0003588200000000, 0.0000115800000000, 0.0000031100000000 ] - [ -0.0002936900000000, -0.0000076700000000, -0.0000001100000000 ] - [ 0.0003920400000000, 0.0000020800000000, -0.0000003000000000 ] - [ -0.0000431200000000, 0.0000020400000000, 0.0000001300000000 ] - [ 0.0000497200000000, 0.0000113000000000, 0.0000003800000000 ] - [ -0.0000732700000000, -0.0000070900000000, -0.0000002500000000 ] - [ 0.0000505300000000, 0.0000019200000000, -0.0000000400000000 ] - [ 0.0000861600000000, 0.0000623200000000, 0.0001780300000000 ] - [ 0.0000875000000000, -0.0001030500000000, -0.0004159600000000 ] - [ 0.0000869900000000, -0.0001026900000000, 0.0004181500000000 ] - [ 0.0000879700000000, 0.0000645100000000, -0.0001772700000000 ] - [ 0.0001128700000000, 0.0000632100000000, -0.0003754400000000 ] - [ 0.0001141800000000, -0.0001035900000000, 0.0001743300000000 ] - [ 0.0001116200000000, -0.0001020000000000, -0.0001750200000000 ] - [ 0.0001130000000000, 0.0000634000000000, 0.0003743700000000 ] - [ -0.0032731100000000, -0.0034777800000000, -0.0000111600000000 ] - [ 0.0004128700000000, 0.0003650900000000, 0.0000026500000000 ] - [ -0.0004961300000000, -0.0001519800000000, 0.0000004900000000 ] - [ 0.0003704500000000, 0.0001483600000000, 0.0000000800000000 ] - [ -0.0047045800000000, 0.0034584700000000, 0.0000125900000000 ] - [ 0.0005715000000000, -0.0002924300000000, 0.0000003800000000 ] - [ -0.0006914500000000, 0.0000830600000000, -0.0000016100000000 ] - [ 0.0004364900000000, -0.0001265700000000, -0.0000004700000000 ] - [ 0.0015471000000000, 0.0010749400000000, 0.0017585200000000 ] - [ 0.0013537000000000, -0.0015313600000000, 0.0022703800000000 ] - [ 0.0013619700000000, -0.0015377900000000, -0.0022808800000000 ] - [ 0.0015418900000000, 0.0010707800000000, -0.0017565800000000 ] - [ 0.0001038300000000, 0.0000543500000000, -0.0000044900000000 ] - [ 0.0001110300000000, -0.0001117700000000, -0.0000023200000000 ] - [ 0.0001083600000000, -0.0001090600000000, 0.0000032600000000 ] - [ 0.0001074600000000, 0.0000572800000000, 0.0000025000000000 ] - [ 0.0019034300000000, -0.0037912900000000, 0.0029013300000000 ] - [ 0.0014216500000000, -0.0019705900000000, 0.0023982600000000 ] - [ 0.0015882000000000, -0.0026786400000000, 0.0033092300000000 ] - [ 0.0023000900000000, -0.0039846500000000, 0.0035981100000000 ] - [ 0.0023066900000000, -0.0035259900000000, 0.0031862100000000 ] - [ 0.0022546600000000, -0.0034924600000000, 0.0031342500000000 ] - [ 0.0022993500000000, -0.0035348000000000, 0.0032000100000000 ] - [ 0.0022989100000000, -0.0036070900000000, 0.0031706900000000 ] - [ -0.0036219200000000, -0.0023507600000000, -0.0032291600000000 ] - [ -0.0036136400000000, -0.0023353400000000, -0.0031954900000000 ] - [ -0.0035522400000000, -0.0022527800000000, -0.0032013700000000 ] - [ -0.0035912000000000, -0.0023320900000000, -0.0031795000000000 ] - [ -0.0044825700000000, -0.0035889100000000, -0.0037016600000000 ] - [ -0.0040530000000000, -0.0021688500000000, -0.0035674800000000 ] - [ -0.0034914700000000, -0.0019068400000000, -0.0027956500000000 ] - [ -0.0043890500000000, -0.0028365900000000, -0.0031486600000000 ] - [ 0.0035223400000000, 0.0023036700000000, -0.0031949300000000 ] - [ 0.0035661200000000, 0.0023873500000000, -0.0031815900000000 ] - [ 0.0035043200000000, 0.0023044800000000, -0.0031868300000000 ] - [ 0.0034914800000000, 0.0022860000000000, -0.0031497500000000 ] - [ 0.0027300600000000, 0.0018020400000000, -0.0032322700000000 ] - [ 0.0036276400000000, 0.0027336100000000, -0.0035810700000000 ] - [ 0.0030669000000000, 0.0024751100000000, -0.0028132200000000 ] - [ 0.0026244900000000, 0.0010497000000000, -0.0026798100000000 ] - [ -0.0026041200000000, -0.0035911200000000, -0.0032816400000000 ] - [ -0.0019936500000000, -0.0034719400000000, -0.0030473000000000 ] - [ -0.0026581800000000, -0.0037323300000000, -0.0033387100000000 ] - [ 0.0002267400000000, -0.0012564700000000, -0.0048304500000000 ] - [ -0.0024678800000000, -0.0035775200000000, -0.0031669300000000 ] - [ -0.0021311400000000, -0.0035207100000000, -0.0032525400000000 ] - [ -0.0025259400000000, -0.0035838100000000, -0.0031790700000000 ] - [ -0.0013649500000000, -0.0040281600000000, -0.0031571000000000 ] - [ 0.0048636000000000, 0.0058835800000000, -0.0015076000000000 ] - [ 0.0019794200000000, 0.0033820700000000, -0.0030455800000000 ] - [ 0.0026467400000000, 0.0036461200000000, -0.0033338100000000 ] - [ 0.0020348100000000, 0.0035257700000000, -0.0030984500000000 ] - [ 0.0032721300000000, 0.0030908200000000, -0.0032230300000000 ] - [ 0.0021072200000000, 0.0035249000000000, -0.0031970400000000 ] - [ 0.0025080900000000, 0.0035961000000000, -0.0031259700000000 ] - [ 0.0021699500000000, 0.0035365400000000, -0.0032089200000000 ] - [ -0.0023401400000000, 0.0031334100000000, 0.0027800900000000 ] - [ -0.0030472500000000, 0.0044373900000000, 0.0030737600000000 ] - [ -0.0032084300000000, 0.0051455000000000, 0.0039894700000000 ] - [ -0.0027350700000000, 0.0033300900000000, 0.0034760600000000 ] - [ -0.0023351900000000, 0.0035097300000000, 0.0032086200000000 ] - [ -0.0023416900000000, 0.0035856200000000, 0.0031821900000000 ] - [ -0.0023849200000000, 0.0036249000000000, 0.0032449200000000 ] - [ -0.0023324100000000, 0.0035865700000000, 0.0031913300000000 ] - [ -0.0037753100000000, 0.0023269700000000, 0.0031960400000000 ] - [ -0.0027360900000000, 0.0027604500000000, 0.0030917100000000 ] - [ -0.0037233600000000, 0.0023433500000000, 0.0031829100000000 ] - [ -0.0033702800000000, 0.0022903700000000, 0.0032201900000000 ] - [ -0.0039822000000000, 0.0024377000000000, 0.0033677500000000 ] - [ 0.0001285300000000, 0.0000059600000000, 0.0051191000000000 ] - [ -0.0038637700000000, 0.0023509100000000, 0.0032974400000000 ] - [ -0.0031377200000000, 0.0022385800000000, 0.0030157900000000 ] - [ 0.0037440400000000, -0.0023472400000000, 0.0031587800000000 ] - [ 0.0033909300000000, -0.0022936600000000, 0.0031948300000000 ] - [ 0.0043844000000000, -0.0018834400000000, 0.0032908000000000 ] - [ 0.0033460000000000, -0.0023151400000000, 0.0031820000000000 ] - [ 0.0039800700000000, -0.0024014900000000, 0.0033664000000000 ] - [ 0.0032504000000000, -0.0022862000000000, 0.0030813700000000 ] - [ 0.0072656500000000, -0.0046664600000000, 0.0011873600000000 ] - [ 0.0031343700000000, -0.0022015200000000, 0.0030089100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008277500000000, -0.0001931000000000, 0.0002801200000000 ] - [ -0.0008277500000000, 0.0001931000000000, 0.0002801200000000 ] - [ 0.0000251800000000, -0.0000325800000000, 0.0002025700000000 ] - [ -0.0000251800000000, 0.0000325800000000, 0.0002025700000000 ] - [ -0.0006791900000000, -0.0001612300000000, 0.0005760600000000 ] - [ 0.0006791900000000, 0.0001612300000000, 0.0005760600000000 ] - [ -0.0000269300000000, 0.0000070300000000, 0.0002185100000000 ] - [ 0.0000269300000000, -0.0000070300000000, 0.0002185100000000 ] - [ -0.0001611800000000, 0.0006794000000000, 0.0001869300000000 ] - [ 0.0000070400000000, 0.0000269200000000, -0.0001715100000000 ] - [ 0.0001611800000000, -0.0006794000000000, 0.0001869300000000 ] - [ -0.0000070400000000, -0.0000269200000000, -0.0001715100000000 ] - [ -0.0001924000000000, -0.0008256600000000, -0.0001103700000000 ] - [ -0.0000327300000000, -0.0000251000000000, -0.0001870600000000 ] - [ 0.0001924000000000, 0.0008256600000000, -0.0001103700000000 ] - [ 0.0000327300000000, 0.0000251000000000, -0.0001870600000000 ] - [ -0.0000055400000000, 0.0007203000000000, -0.0012693800000000 ] - [ -0.0000253600000000, 0.0000116300000000, -0.0002987100000000 ] - [ 0.0000055400000000, -0.0007203000000000, -0.0012693800000000 ] - [ 0.0000253600000000, -0.0000116300000000, -0.0002987100000000 ] - [ 0.0000240300000000, -0.0001452300000000, 0.0002122700000000 ] - [ 0.0000013200000000, -0.0000146600000000, -0.0001261900000000 ] - [ -0.0000240300000000, 0.0001452300000000, 0.0002122700000000 ] - [ -0.0000013200000000, 0.0000146600000000, -0.0001261900000000 ] - [ 0.0001457300000000, 0.0000241600000000, 0.0006022400000000 ] - [ -0.0001457300000000, -0.0000241600000000, 0.0006022400000000 ] - [ 0.0000147000000000, 0.0000013500000000, 0.0002638900000000 ] - [ -0.0000147000000000, -0.0000013500000000, 0.0002638900000000 ] - [ -0.0007301500000000, -0.0000051900000000, -0.0008744000000000 ] - [ 0.0007301500000000, 0.0000051900000000, -0.0008744000000000 ] - [ -0.0000112800000000, -0.0000254400000000, 0.0000909900000000 ] - [ 0.0000112800000000, 0.0000254400000000, 0.0000909900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0256477300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001478600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001477200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001134100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009318200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001308700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001308700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000624200000000 ] - [ 0.0004172400000000, 0.0003752300000000, 0.0000782400000000 ] - [ -0.0001774700000000, 0.0001746600000000, 0.0000775400000000 ] - [ 0.0001774700000000, -0.0001746600000000, 0.0000775400000000 ] - [ -0.0004172400000000, -0.0003752300000000, 0.0000782400000000 ] - [ -0.0001746800000000, -0.0001773900000000, 0.0000784900000000 ] - [ 0.0003747100000000, -0.0004168500000000, 0.0000778100000000 ] - [ -0.0003747100000000, 0.0004168500000000, 0.0000778100000000 ] - [ 0.0001746800000000, 0.0001773900000000, 0.0000784900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063867400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000176600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001699300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000465400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063256400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001706700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000168500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000469700000000 ] - [ -0.0008211400000000, -0.0004197900000000, -0.0018264000000000 ] - [ -0.0004171300000000, 0.0008185400000000, -0.0018211300000000 ] - [ 0.0004171300000000, -0.0008185400000000, -0.0018211300000000 ] - [ 0.0008211400000000, 0.0004197900000000, -0.0018264000000000 ] - [ 0.0004412600000000, 0.0002752200000000, 0.0005625600000000 ] - [ 0.0002751600000000, -0.0004413600000000, 0.0005620700000000 ] - [ -0.0002751600000000, 0.0004413600000000, 0.0005620700000000 ] - [ -0.0004412600000000, -0.0002752200000000, 0.0005625600000000 ] - [ 0.0023000500000000, -0.0038083000000000, 0.0038114400000000 ] - [ 0.0024989800000000, -0.0039731500000000, 0.0049271000000000 ] - [ 0.0020360400000000, -0.0031489200000000, 0.0034505900000000 ] - [ 0.0024551100000000, -0.0036302900000000, 0.0038170900000000 ] - [ 0.0022700000000000, -0.0034121200000000, 0.0028387400000000 ] - [ 0.0020739600000000, -0.0032456700000000, 0.0026197900000000 ] - [ 0.0023573900000000, -0.0036233400000000, 0.0030359500000000 ] - [ 0.0022560500000000, -0.0034812800000000, 0.0028616300000000 ] - [ -0.0038637600000000, -0.0025626500000000, -0.0037554000000000 ] - [ -0.0036280700000000, -0.0023802300000000, -0.0035138600000000 ] - [ -0.0036972400000000, -0.0023663100000000, -0.0035364700000000 ] - [ -0.0034858500000000, -0.0022786800000000, -0.0033391600000000 ] - [ -0.0031290600000000, -0.0021289900000000, -0.0014515700000000 ] - [ -0.0034786800000000, -0.0021815900000000, -0.0025589900000000 ] - [ -0.0033014600000000, -0.0023361100000000, -0.0025649900000000 ] - [ -0.0039616400000000, -0.0026011300000000, -0.0029235800000000 ] - [ 0.0034858500000000, 0.0022786800000000, -0.0033391600000000 ] - [ 0.0036972400000000, 0.0023663100000000, -0.0035364700000000 ] - [ 0.0036280700000000, 0.0023802300000000, -0.0035138600000000 ] - [ 0.0038637600000000, 0.0025626500000000, -0.0037554000000000 ] - [ 0.0039616400000000, 0.0026011300000000, -0.0029235800000000 ] - [ 0.0033014600000000, 0.0023361100000000, -0.0025649900000000 ] - [ 0.0034786800000000, 0.0021815900000000, -0.0025589900000000 ] - [ 0.0031290600000000, 0.0021289900000000, -0.0014515700000000 ] - [ -0.0023074000000000, -0.0035356100000000, -0.0032138500000000 ] - [ -0.0022876400000000, -0.0036853500000000, -0.0032054800000000 ] - [ -0.0023673600000000, -0.0035347400000000, -0.0031758500000000 ] - [ -0.0046705700000000, -0.0063214300000000, 0.0007348600000000 ] - [ -0.0023175300000000, -0.0035538700000000, -0.0032025500000000 ] - [ -0.0023456000000000, -0.0034715900000000, -0.0032231200000000 ] - [ -0.0022683400000000, -0.0035970200000000, -0.0032555800000000 ] - [ -0.0027792100000000, -0.0042515900000000, -0.0044877800000000 ] - [ 0.0046705700000000, 0.0063214300000000, 0.0007348600000000 ] - [ 0.0023673600000000, 0.0035347400000000, -0.0031758500000000 ] - [ 0.0022876400000000, 0.0036853500000000, -0.0032054800000000 ] - [ 0.0023074000000000, 0.0035356100000000, -0.0032138500000000 ] - [ 0.0027792100000000, 0.0042515900000000, -0.0044877800000000 ] - [ 0.0022683400000000, 0.0035970200000000, -0.0032555800000000 ] - [ 0.0023456000000000, 0.0034715900000000, -0.0032231200000000 ] - [ 0.0023175300000000, 0.0035538700000000, -0.0032025500000000 ] - [ -0.0024551100000000, 0.0036302900000000, 0.0038170900000000 ] - [ -0.0020360400000000, 0.0031489200000000, 0.0034505900000000 ] - [ -0.0024989800000000, 0.0039731500000000, 0.0049271000000000 ] - [ -0.0023000500000000, 0.0038083000000000, 0.0038114400000000 ] - [ -0.0022560500000000, 0.0034812800000000, 0.0028616300000000 ] - [ -0.0023573900000000, 0.0036233400000000, 0.0030359500000000 ] - [ -0.0020739600000000, 0.0032456700000000, 0.0026197900000000 ] - [ -0.0022700000000000, 0.0034121200000000, 0.0028387400000000 ] - [ -0.0036377000000000, 0.0022905400000000, 0.0031522900000000 ] - [ -0.0028589100000000, 0.0018582900000000, 0.0018848400000000 ] - [ -0.0035559300000000, 0.0023188600000000, 0.0031727800000000 ] - [ -0.0035134800000000, 0.0023688700000000, 0.0031198300000000 ] - [ -0.0034239800000000, 0.0023483800000000, 0.0031699900000000 ] - [ -0.0009106000000000, 0.0000642600000000, 0.0069103800000000 ] - [ -0.0035733400000000, 0.0023289200000000, 0.0031611600000000 ] - [ -0.0035746000000000, 0.0022691000000000, 0.0031990200000000 ] - [ 0.0035134800000000, -0.0023688700000000, 0.0031198300000000 ] - [ 0.0035559300000000, -0.0023188600000000, 0.0031727800000000 ] - [ 0.0028589100000000, -0.0018582900000000, 0.0018848400000000 ] - [ 0.0036377000000000, -0.0022905400000000, 0.0031522900000000 ] - [ 0.0035746000000000, -0.0022691000000000, 0.0031990200000000 ] - [ 0.0035733400000000, -0.0023289200000000, 0.0031611600000000 ] - [ 0.0009106000000000, -0.0000642600000000, 0.0069103800000000 ] - [ 0.0034239800000000, -0.0023483800000000, 0.0031699900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0063619400000000, 0.0001665600000000, -0.0015077000000000 ] - [ 0.0062960900000000, 0.0001645400000000, 0.0018830300000000 ] - [ 0.0000421400000000, 0.0001044000000000, 0.0002896500000000 ] - [ 0.0000427500000000, 0.0001048200000000, 0.0000961400000000 ] - [ 0.0000830200000000, 0.0001900200000000, 0.0004279300000000 ] - [ 0.0000834300000000, 0.0001909100000000, -0.0000427700000000 ] - [ 0.0000422300000000, -0.0000399600000000, 0.0003498700000000 ] - [ 0.0000421700000000, -0.0000404400000000, 0.0000361800000000 ] - [ -0.0041044800000000, -0.0008237600000000, 0.0031631500000000 ] - [ 0.0004981500000000, -0.0000114900000000, -0.0000701900000000 ] - [ -0.0041104000000000, -0.0008299800000000, -0.0035520400000000 ] - [ 0.0004972700000000, -0.0000121700000000, -0.0003146800000000 ] - [ -0.0005610700000000, 0.0000666500000000, -0.0004875700000000 ] - [ 0.0003659700000000, -0.0000429500000000, -0.0003115500000000 ] - [ -0.0005614600000000, 0.0000671800000000, 0.0001027000000000 ] - [ 0.0003661300000000, -0.0000429900000000, -0.0000747400000000 ] - [ -0.0019943100000000, 0.0025959700000000, -0.0023727000000000 ] - [ 0.0004676200000000, -0.0000148100000000, -0.0001337600000000 ] - [ -0.0020023000000000, 0.0025873100000000, 0.0019776600000000 ] - [ 0.0004682500000000, -0.0000152400000000, -0.0002534100000000 ] - [ -0.0013826300000000, -0.0010322000000000, -0.0014189900000000 ] - [ 0.0005843500000000, 0.0000121000000000, -0.0002587500000000 ] - [ -0.0013805100000000, -0.0010337800000000, 0.0010363300000000 ] - [ 0.0005834300000000, 0.0000124300000000, -0.0001259900000000 ] - [ 0.0024452600000000, 0.0008523100000000, 0.0018674800000000 ] - [ 0.0024428500000000, 0.0008615000000000, -0.0014749400000000 ] - [ 0.0001807500000000, -0.0004173200000000, 0.0001064900000000 ] - [ 0.0001806600000000, -0.0004174200000000, 0.0002782800000000 ] - [ 0.0006906800000000, -0.0003881400000000, -0.0005690000000000 ] - [ 0.0006930400000000, -0.0003920900000000, 0.0009544800000000 ] - [ 0.0000609200000000, 0.0002735700000000, 0.0000083200000000 ] - [ 0.0000613400000000, 0.0002749600000000, 0.0003793800000000 ] - [ -0.0032731200000000, -0.0034574000000000, -0.0000008200000000 ] - [ 0.0004114600000000, -0.0000811000000000, -0.0000003300000000 ] - [ -0.0004974500000000, 0.0002944600000000, 0.0000000100000000 ] - [ 0.0003699200000000, 0.0001283200000000, -0.0000001400000000 ] - [ -0.0047048700000000, 0.0034794000000000, 0.0000072700000000 ] - [ 0.0005703000000000, 0.0001535800000000, 0.0000001300000000 ] - [ -0.0006934100000000, -0.0003637700000000, -0.0000003400000000 ] - [ 0.0004338500000000, -0.0001460900000000, -0.0000001700000000 ] - [ 0.0013583700000000, 0.0010712800000000, 0.0004153600000000 ] - [ 0.0015454100000000, -0.0015371900000000, 0.0008223700000000 ] - [ 0.0015465100000000, -0.0015390700000000, -0.0008174800000000 ] - [ 0.0013615400000000, 0.0010698700000000, -0.0004218000000000 ] - [ 0.0001121600000000, 0.0000528700000000, -0.0002746800000000 ] - [ 0.0001077600000000, -0.0001118400000000, -0.0004419500000000 ] - [ 0.0001073000000000, -0.0001114900000000, 0.0004408000000000 ] - [ 0.0001128600000000, 0.0000537700000000, 0.0002758600000000 ] - [ -0.2211409700000000, 0.0000078700000000, -0.0006789700000000 ] - [ 0.0021539900000000, -0.0004765700000000, -0.0000003200000000 ] - [ -0.0008019500000000, 0.0004757400000000, -0.0000001000000000 ] - [ 0.0011284600000000, -0.0000001200000000, -0.0000006100000000 ] - [ -0.0010069400000000, -0.0000011000000000, 0.0000005300000000 ] - [ 0.0010747800000000, 0.0002614600000000, 0.0000002900000000 ] - [ -0.0016397100000000, -0.0002612000000000, -0.0000000600000000 ] - [ 0.0006835900000000, 0.0000000700000000, 0.0000007600000000 ] - [ 0.0017302300000000, 0.0003637700000000, -0.0002486100000000 ] - [ 0.0017317700000000, -0.0005988500000000, 0.0004599800000000 ] - [ 0.0017416200000000, -0.0006149900000000, -0.0004722700000000 ] - [ 0.0017425900000000, 0.0003630100000000, 0.0002511300000000 ] - [ 0.0023268500000000, 0.0003686300000000, 0.0004089100000000 ] - [ 0.0023218800000000, -0.0006104000000000, -0.0005862500000000 ] - [ 0.0023193200000000, -0.0006032100000000, 0.0005817700000000 ] - [ 0.0023155000000000, 0.0003581900000000, -0.0003958400000000 ] - [ 0.0021935100000000, -0.0036981800000000, 0.0032851200000000 ] - [ 0.0021518000000000, -0.0030130800000000, 0.0025510500000000 ] - [ 0.0020000400000000, -0.0034413200000000, 0.0032991400000000 ] - [ 0.0012221900000000, -0.0048005000000000, 0.0024923200000000 ] - [ 0.0019452100000000, -0.0036761200000000, 0.0030842500000000 ] - [ 0.0009404100000000, -0.0024609100000000, 0.0049711500000000 ] - [ 0.0015182800000000, -0.0029986100000000, 0.0026864600000000 ] - [ 0.0022761000000000, -0.0042267100000000, 0.0038958600000000 ] - [ -0.0045559200000000, -0.0028711200000000, -0.0036080700000000 ] - [ -0.0044019100000000, -0.0021769000000000, -0.0030752900000000 ] - [ -0.0049913600000000, -0.0003585800000000, -0.0043806000000000 ] - [ -0.0039512100000000, -0.0023123000000000, -0.0031849200000000 ] - [ -0.0048751500000000, -0.0031014900000000, -0.0017625900000000 ] - [ -0.0039024800000000, -0.0022755500000000, -0.0032063900000000 ] - [ -0.0032775300000000, -0.0017657100000000, -0.0026804400000000 ] - [ -0.0043626400000000, -0.0026726600000000, -0.0035693300000000 ] - [ 0.0031586700000000, 0.0023210100000000, -0.0031912200000000 ] - [ 0.0021300200000000, 0.0042840300000000, -0.0020011700000000 ] - [ 0.0027185700000000, 0.0024600400000000, -0.0033009000000000 ] - [ 0.0025755700000000, 0.0017814300000000, -0.0027832000000000 ] - [ 0.0027536600000000, 0.0019633200000000, -0.0028060700000000 ] - [ 0.0038380800000000, 0.0028723000000000, -0.0036949700000000 ] - [ 0.0032134700000000, 0.0023645600000000, -0.0031706100000000 ] - [ 0.0022353700000000, 0.0015342700000000, -0.0046194900000000 ] - [ -0.0028414000000000, -0.0037643400000000, -0.0033482000000000 ] - [ -0.0016586900000000, -0.0038733400000000, -0.0034161600000000 ] - [ -0.0034183200000000, -0.0036391400000000, -0.0032313300000000 ] - [ 0.0453037100000000, 0.0265696400000000, 0.0235643600000000 ] - [ -0.0027723600000000, -0.0035664100000000, -0.0031986700000000 ] - [ -0.0016505000000000, -0.0032775700000000, -0.0029672300000000 ] - [ -0.0028959500000000, -0.0038496300000000, -0.0034232400000000 ] - [ -0.0016042700000000, -0.0035940000000000, -0.0031800200000000 ] - [ 0.0504608700000000, 0.0347318000000000, -0.0308696300000000 ] - [ 0.0012184600000000, 0.0034720400000000, -0.0031451600000000 ] - [ 0.0029779800000000, 0.0032385000000000, -0.0029605900000000 ] - [ 0.0017990600000000, 0.0033528200000000, -0.0030293800000000 ] - [ 0.0030347800000000, 0.0035217200000000, -0.0031977200000000 ] - [ 0.0017407500000000, 0.0032616900000000, -0.0029527100000000 ] - [ 0.0029861300000000, 0.0038344700000000, -0.0034084500000000 ] - [ 0.0018627500000000, 0.0035425500000000, -0.0031766800000000 ] - [ -0.0034110000000000, 0.0023194000000000, 0.0038803800000000 ] - [ -0.0026365200000000, 0.0036705000000000, 0.0030789000000000 ] - [ -0.0025084000000000, 0.0041191300000000, 0.0038467300000000 ] - [ -0.0024443000000000, 0.0034188000000000, 0.0030940700000000 ] - [ -0.0023608000000000, 0.0028820200000000, 0.0024780500000000 ] - [ -0.0031197900000000, 0.0041143600000000, 0.0036918600000000 ] - [ -0.0036985100000000, 0.0046525700000000, 0.0014121100000000 ] - [ -0.0026884200000000, 0.0034345400000000, 0.0032882100000000 ] - [ -0.0052168900000000, 0.0024507900000000, 0.0033668400000000 ] - [ 0.0581686900000000, -0.0287909500000000, -0.0313750100000000 ] - [ -0.0042037600000000, 0.0025562900000000, 0.0034404200000000 ] - [ -0.0027374500000000, 0.0021130500000000, 0.0030624900000000 ] - [ -0.0041380000000000, 0.0024520900000000, 0.0034092300000000 ] - [ -0.0028083400000000, 0.0023106200000000, 0.0031469700000000 ] - [ -0.0040138200000000, 0.0023479400000000, 0.0032148000000000 ] - [ -0.0028448800000000, 0.0021946200000000, 0.0029951900000000 ] - [ 0.0043739800000000, -0.0025234200000000, 0.0033147900000000 ] - [ 0.0029072100000000, -0.0020789500000000, 0.0029383700000000 ] - [ 0.0667133200000000, -0.0348662400000000, 0.0393674100000000 ] - [ 0.0018959200000000, -0.0021848600000000, 0.0030074400000000 ] - [ 0.0042654500000000, -0.0024410400000000, 0.0033811300000000 ] - [ 0.0030984400000000, -0.0022891500000000, 0.0031599600000000 ] - [ 0.0043046000000000, -0.0023269800000000, 0.0032301600000000 ] - [ 0.0029746400000000, -0.0021854700000000, 0.0029675600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010685600000000, 0.0035155800000000, -0.0036731400000000 ] - [ 0.0010685600000000, -0.0035155800000000, -0.0036731400000000 ] - [ -0.0001391900000000, -0.0002986800000000, -0.0003637100000000 ] - [ 0.0001391900000000, 0.0002986800000000, -0.0003637100000000 ] - [ 0.0000330700000000, 0.0001159500000000, 0.0006680700000000 ] - [ -0.0000330700000000, -0.0001159500000000, 0.0006680700000000 ] - [ -0.0000178200000000, -0.0001204400000000, 0.0005785700000000 ] - [ 0.0000178200000000, 0.0001204400000000, 0.0005785700000000 ] - [ 0.0035144400000000, 0.0010753900000000, -0.0040587300000000 ] - [ -0.0002981400000000, 0.0001388400000000, -0.0007502200000000 ] - [ -0.0035144400000000, -0.0010753900000000, -0.0040587300000000 ] - [ 0.0002981400000000, -0.0001388400000000, -0.0007502200000000 ] - [ 0.0001165000000000, -0.0000328500000000, 0.0002814400000000 ] - [ -0.0001206000000000, 0.0000179600000000, 0.0001916000000000 ] - [ -0.0001165000000000, 0.0000328500000000, 0.0002814400000000 ] - [ 0.0001206000000000, -0.0000179600000000, 0.0001916000000000 ] - [ 0.0008984700000000, -0.0017684600000000, 0.0017835800000000 ] - [ -0.0003524600000000, -0.0000619700000000, -0.0002958500000000 ] - [ -0.0008984700000000, 0.0017684600000000, 0.0017835800000000 ] - [ 0.0003524600000000, 0.0000619700000000, -0.0002958500000000 ] - [ 0.0003883100000000, 0.0006673400000000, 0.0007209500000000 ] - [ -0.0003194800000000, 0.0000714900000000, 0.0001000300000000 ] - [ -0.0003883100000000, -0.0006673400000000, 0.0007209500000000 ] - [ 0.0003194800000000, -0.0000714900000000, 0.0001000300000000 ] - [ 0.0017709100000000, 0.0008893000000000, 0.0021717700000000 ] - [ -0.0017709100000000, -0.0008893000000000, 0.0021717700000000 ] - [ 0.0000620200000000, -0.0003520700000000, 0.0000906700000000 ] - [ -0.0000620200000000, 0.0003520700000000, 0.0000906700000000 ] - [ -0.0006669000000000, 0.0003919000000000, 0.0011081400000000 ] - [ 0.0006669000000000, -0.0003919000000000, 0.0011081400000000 ] - [ -0.0000719100000000, -0.0003208300000000, 0.0004879000000000 ] - [ 0.0000719100000000, 0.0003208300000000, 0.0004879000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063222900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000177500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001701000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000463800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063898800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001695700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000181800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000461100000000 ] - [ -0.0022721800000000, -0.0017535300000000, -0.0018261900000000 ] - [ -0.0017586700000000, 0.0022775300000000, -0.0018221300000000 ] - [ 0.0017586700000000, -0.0022775300000000, -0.0018221300000000 ] - [ 0.0022721800000000, 0.0017535300000000, -0.0018261900000000 ] - [ 0.0000020500000000, 0.0000027700000000, 0.0005623200000000 ] - [ 0.0000032600000000, -0.0000022900000000, 0.0005612800000000 ] - [ -0.0000032600000000, 0.0000022900000000, 0.0005612800000000 ] - [ -0.0000020500000000, -0.0000027700000000, 0.0005623200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2188161100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011663800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011671600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016685800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017721500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011194300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011186800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007475300000000 ] - [ -0.0004686700000000, -0.0004019700000000, 0.0019951500000000 ] - [ 0.0002439500000000, -0.0005768800000000, 0.0019857700000000 ] - [ -0.0002439500000000, 0.0005768800000000, 0.0019857700000000 ] - [ 0.0004686700000000, 0.0004019700000000, 0.0019951500000000 ] - [ 0.0005910400000000, 0.0002558700000000, 0.0019964100000000 ] - [ -0.0004016500000000, 0.0004630700000000, 0.0019870600000000 ] - [ 0.0004016500000000, -0.0004630700000000, 0.0019870600000000 ] - [ -0.0005910400000000, -0.0002558700000000, 0.0019964100000000 ] - [ 0.0039869200000000, -0.0028297000000000, 0.0017439900000000 ] - [ 0.0018828600000000, -0.0030288100000000, 0.0028232800000000 ] - [ 0.0028711200000000, -0.0041548400000000, 0.0032927200000000 ] - [ 0.0013952200000000, -0.0050159100000000, 0.0018408000000000 ] - [ 0.0023264600000000, -0.0036809100000000, 0.0028545400000000 ] - [ 0.0024479800000000, -0.0037079600000000, 0.0026508400000000 ] - [ 0.0019409000000000, -0.0030358900000000, 0.0023996600000000 ] - [ 0.0023458500000000, -0.0033993000000000, 0.0027346700000000 ] - [ -0.0041037800000000, -0.0027712600000000, -0.0035767900000000 ] - [ -0.0021076800000000, -0.0032406900000000, -0.0045353800000000 ] - [ -0.0042903900000000, -0.0006570900000000, -0.0046371900000000 ] - [ -0.0029584400000000, -0.0017644300000000, -0.0030862700000000 ] - [ -0.0034100800000000, -0.0021931200000000, -0.0037320600000000 ] - [ -0.0037166600000000, -0.0022944000000000, -0.0036442200000000 ] - [ -0.0034357500000000, -0.0023101800000000, -0.0035220400000000 ] - [ -0.0040809700000000, -0.0026975100000000, -0.0039814500000000 ] - [ 0.0029584400000000, 0.0017644300000000, -0.0030862700000000 ] - [ 0.0042903900000000, 0.0006570900000000, -0.0046371900000000 ] - [ 0.0021076800000000, 0.0032406900000000, -0.0045353800000000 ] - [ 0.0041037800000000, 0.0027712600000000, -0.0035767900000000 ] - [ 0.0040809700000000, 0.0026975100000000, -0.0039814500000000 ] - [ 0.0034357500000000, 0.0023101800000000, -0.0035220400000000 ] - [ 0.0037166600000000, 0.0022944000000000, -0.0036442200000000 ] - [ 0.0034100800000000, 0.0021931200000000, -0.0037320600000000 ] - [ -0.0021324800000000, -0.0033496900000000, -0.0024810200000000 ] - [ -0.0024831100000000, -0.0032010000000000, -0.0024204600000000 ] - [ -0.0024452400000000, -0.0034920800000000, -0.0023123500000000 ] - [ 0.0247875400000000, 0.0307134500000000, 0.0510543100000000 ] - [ -0.0023211000000000, -0.0036009400000000, -0.0036726700000000 ] - [ -0.0025037000000000, -0.0038163200000000, -0.0037896300000000 ] - [ -0.0025180200000000, -0.0037935400000000, -0.0038046900000000 ] - [ -0.0023624600000000, -0.0036482500000000, -0.0043456400000000 ] - [ -0.0247875400000000, -0.0307134500000000, 0.0510543100000000 ] - [ 0.0024452400000000, 0.0034920800000000, -0.0023123500000000 ] - [ 0.0024831100000000, 0.0032010000000000, -0.0024204600000000 ] - [ 0.0021324800000000, 0.0033496900000000, -0.0024810200000000 ] - [ 0.0023624600000000, 0.0036482500000000, -0.0043456400000000 ] - [ 0.0025180200000000, 0.0037935400000000, -0.0038046900000000 ] - [ 0.0025037000000000, 0.0038163200000000, -0.0037896300000000 ] - [ 0.0023211000000000, 0.0036009400000000, -0.0036726700000000 ] - [ -0.0013952200000000, 0.0050159100000000, 0.0018408000000000 ] - [ -0.0028711200000000, 0.0041548400000000, 0.0032927200000000 ] - [ -0.0018828600000000, 0.0030288100000000, 0.0028232800000000 ] - [ -0.0039869200000000, 0.0028297000000000, 0.0017439900000000 ] - [ -0.0023458500000000, 0.0033993000000000, 0.0027346700000000 ] - [ -0.0019409000000000, 0.0030358900000000, 0.0023996600000000 ] - [ -0.0024479800000000, 0.0037079600000000, 0.0026508400000000 ] - [ -0.0023264600000000, 0.0036809100000000, 0.0028545400000000 ] - [ -0.0039116600000000, 0.0021539700000000, 0.0039562700000000 ] - [ -0.0392097200000000, 0.0305244700000000, 0.0583210200000000 ] - [ -0.0037655200000000, 0.0025057400000000, 0.0038983800000000 ] - [ -0.0036213100000000, 0.0021915700000000, 0.0040659700000000 ] - [ -0.0032981900000000, 0.0021342100000000, 0.0025883400000000 ] - [ -0.0034689100000000, 0.0022770300000000, 0.0020357000000000 ] - [ -0.0035112600000000, 0.0023155100000000, 0.0027033600000000 ] - [ -0.0033197300000000, 0.0021186900000000, 0.0025732900000000 ] - [ 0.0036213100000000, -0.0021915700000000, 0.0040659700000000 ] - [ 0.0037655200000000, -0.0025057400000000, 0.0038983800000000 ] - [ 0.0392097200000000, -0.0305244700000000, 0.0583210200000000 ] - [ 0.0039116600000000, -0.0021539700000000, 0.0039562700000000 ] - [ 0.0033197300000000, -0.0021186900000000, 0.0025732900000000 ] - [ 0.0035112600000000, -0.0023155100000000, 0.0027033600000000 ] - [ 0.0034689100000000, -0.0022770300000000, 0.0020357000000000 ] - [ 0.0032981900000000, -0.0021342100000000, 0.0025883400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0026729700000000, 0.0022323800000000, -0.0016588000000000 ] - [ -0.0005247000000000, 0.0000514200000000, 0.0001991200000000 ] - [ 0.0006524700000000, 0.0004287200000000, 0.0007418700000000 ] - [ -0.0002769200000000, 0.0000154000000000, 0.0001590500000000 ] - [ 0.0004822800000000, -0.0001722400000000, 0.0000464000000000 ] - [ -0.0002821500000000, 0.0000095000000000, 0.0001670100000000 ] - [ 0.0002450400000000, -0.0000569500000000, 0.0002563700000000 ] - [ -0.0001366800000000, 0.0000032800000000, 0.0001857200000000 ] - [ -0.0002064500000000, 0.0000793600000000, 0.0001174300000000 ] - [ -0.0005982400000000, -0.0003612900000000, -0.0011517100000000 ] - [ -0.0000254900000000, 0.0000348400000000, -0.0000578900000000 ] - [ -0.0000326100000000, 0.0002238800000000, -0.0003306900000000 ] - [ -0.0010460600000000, 0.0004436500000000, -0.0008709800000000 ] - [ -0.0000917900000000, -0.0001873500000000, 0.0000553300000000 ] - [ -0.0000450300000000, -0.0000558000000000, -0.0001650000000000 ] - [ -0.0000146500000000, 0.0000732400000000, -0.0002360600000000 ] - [ -0.0010990900000000, -0.0000524600000000, 0.0000449400000000 ] - [ 0.0074128600000000, 0.0042451200000000, -0.0026483800000000 ] - [ -0.0000317300000000, 0.0000020600000000, -0.0003042500000000 ] - [ -0.0000109200000000, 0.0001738000000000, -0.0000002100000000 ] - [ -0.0000401100000000, 0.0000677400000000, -0.0002631700000000 ] - [ 0.0000031900000000, -0.0001011900000000, -0.0002351500000000 ] - [ -0.0000074300000000, -0.0000150200000000, -0.0002321800000000 ] - [ -0.0000343500000000, 0.0000896900000000, -0.0002122700000000 ] - [ 0.0003753400000000, 0.0000288700000000, 0.0000557500000000 ] - [ -0.0003188800000000, -0.0000627900000000, 0.0001683400000000 ] - [ 0.0001973400000000, 0.0000394400000000, 0.0001933400000000 ] - [ -0.0001499200000000, -0.0000078900000000, 0.0001865900000000 ] - [ 0.0024680800000000, 0.0014361300000000, 0.0023013200000000 ] - [ -0.0003075800000000, 0.0000355200000000, 0.0002655600000000 ] - [ 0.0007770200000000, 0.0002894800000000, -0.0004763500000000 ] - [ -0.0001504400000000, -0.0000306200000000, 0.0002359200000000 ] - [ -0.0004171600000000, -0.0004124900000000, -0.0000200500000000 ] - [ -0.0008921800000000, 0.0012694100000000, 0.0001817300000000 ] - [ -0.0007285200000000, 0.0005188000000000, -0.0002824800000000 ] - [ -0.0000197700000000, -0.0001512900000000, 0.0001373500000000 ] - [ -0.0000142300000000, -0.0000647600000000, -0.0000473200000000 ] - [ -0.0000674300000000, 0.0000344800000000, -0.0002454800000000 ] - [ -0.0000235200000000, 0.0000168800000000, 0.0000396900000000 ] - [ -0.0000192600000000, 0.0000168800000000, -0.0000628800000000 ] - [ 0.0025573200000000, -0.0023164700000000, -0.0022828300000000 ] - [ -0.0003353200000000, -0.0000814600000000, -0.0000489500000000 ] - [ 0.0003310200000000, 0.0001170000000000, 0.0000303100000000 ] - [ -0.0002842900000000, 0.0000305100000000, 0.0000108000000000 ] - [ 0.0009542800000000, 0.0004343800000000, -0.0004606500000000 ] - [ -0.0002068700000000, -0.0000313300000000, 0.0000505500000000 ] - [ 0.0001909400000000, 0.0000033100000000, -0.0000279900000000 ] - [ -0.0001455100000000, 0.0000223300000000, 0.0000006400000000 ] - [ -0.0001320300000000, -0.0019685300000000, 0.0016717400000000 ] - [ -0.0001989500000000, 0.0005320500000000, -0.0004384300000000 ] - [ -0.0003165200000000, -0.0000033900000000, 0.0005523500000000 ] - [ -0.0010971700000000, -0.0001407000000000, -0.0009240600000000 ] - [ -0.0003698700000000, -0.0005529100000000, 0.0000082600000000 ] - [ -0.0013820100000000, 0.0007855100000000, 0.0001277500000000 ] - [ -0.0008005800000000, 0.0003542400000000, -0.0003786600000000 ] - [ -0.0000428400000000, -0.0000434900000000, 0.0000278800000000 ] - [ 0.0476635700000000, -0.0312765300000000, 0.0271616100000000 ] - [ -0.0011004600000000, -0.0002042400000000, -0.0001311100000000 ] - [ 0.0006645800000000, 0.0001293000000000, -0.0001673800000000 ] - [ -0.0005201800000000, 0.0002384700000000, 0.0001876400000000 ] - [ 0.0007176500000000, -0.0000079200000000, -0.0000416300000000 ] - [ -0.0005774200000000, -0.0001224500000000, -0.0001988700000000 ] - [ 0.0006677000000000, 0.0001339700000000, -0.0001853800000000 ] - [ -0.0004553100000000, 0.0000283300000000, -0.0000032900000000 ] - [ -0.0703140000000000, 0.0314337600000000, -0.0289168400000000 ] - [ 0.0027482900000000, -0.0036439500000000, 0.0032684800000000 ] - [ 0.0019893400000000, -0.0037241600000000, 0.0031566600000000 ] - [ 0.0026172900000000, -0.0036341700000000, 0.0032397200000000 ] - [ 0.0019568600000000, -0.0034034200000000, 0.0032601100000000 ] - [ 0.0026315500000000, -0.0036548500000000, 0.0032201700000000 ] - [ 0.0020793100000000, -0.0036075200000000, 0.0032531600000000 ] - [ 0.0025113500000000, -0.0036162800000000, 0.0032334900000000 ] - [ -0.0039655000000000, -0.0023533900000000, -0.0032810800000000 ] - [ -0.0031637000000000, -0.0021790700000000, -0.0029688600000000 ] - [ -0.0038716700000000, -0.0024025600000000, -0.0032450300000000 ] - [ -0.0033028200000000, -0.0023541300000000, -0.0030887800000000 ] - [ 0.0025899800000000, -0.0057840100000000, 0.0077901700000000 ] - [ -0.0026458400000000, -0.0021293200000000, -0.0032076500000000 ] - [ -0.0038899700000000, -0.0024879600000000, -0.0032183000000000 ] - [ -0.0033533000000000, -0.0023622500000000, -0.0032099600000000 ] - [ 0.0031762400000000, 0.0023536700000000, -0.0030528800000000 ] - [ 0.0038592900000000, 0.0024018900000000, -0.0032485900000000 ] - [ 0.0031470400000000, 0.0021788300000000, -0.0030217500000000 ] - [ 0.0038492400000000, 0.0023548400000000, -0.0032357100000000 ] - [ -0.0009074100000000, 0.0057897700000000, -0.0066455300000000 ] - [ 0.0042615700000000, 0.0024889700000000, -0.0033391100000000 ] - [ 0.0031377000000000, 0.0021303100000000, -0.0031597400000000 ] - [ 0.0038642600000000, 0.0023622700000000, -0.0033022900000000 ] - [ -0.0015574600000000, -0.0026819500000000, -0.0023166400000000 ] - [ -0.0019364900000000, -0.0036834300000000, -0.0035031700000000 ] - [ -0.0015498100000000, -0.0050003200000000, -0.0024606500000000 ] - [ -0.0019391400000000, -0.0028736400000000, -0.0032178100000000 ] - [ -0.0022553400000000, -0.0035287500000000, -0.0032746900000000 ] - [ -0.0021331500000000, -0.0036102700000000, -0.0030657700000000 ] - [ -0.0022533000000000, -0.0041015700000000, -0.0035261700000000 ] - [ -0.0021341500000000, -0.0032911300000000, -0.0030811800000000 ] - [ 0.0040110200000000, 0.0059007600000000, -0.0052393400000000 ] - [ 0.0040050000000000, 0.0020464100000000, -0.0015314600000000 ] - [ 0.0026908800000000, 0.0030341400000000, -0.0037054100000000 ] - [ 0.0026944900000000, 0.0038071500000000, -0.0031926600000000 ] - [ 0.0026784700000000, 0.0041298600000000, -0.0025938400000000 ] - [ 0.0026796600000000, 0.0036257800000000, -0.0033910600000000 ] - [ 0.0023555700000000, 0.0033094600000000, -0.0029301200000000 ] - [ 0.0023550800000000, 0.0035857300000000, -0.0032236200000000 ] - [ 0.0010738100000000, -0.0065940300000000, 0.0053132900000000 ] - [ -0.0017457000000000, 0.0036368100000000, 0.0031109100000000 ] - [ -0.0026536600000000, 0.0036495800000000, 0.0031853500000000 ] - [ -0.0019689900000000, 0.0033285000000000, 0.0030440000000000 ] - [ -0.0026037200000000, 0.0035960900000000, 0.0033196300000000 ] - [ -0.0021216500000000, 0.0035865200000000, 0.0032328700000000 ] - [ -0.0025953600000000, 0.0036148100000000, 0.0032818200000000 ] - [ -0.0020788700000000, 0.0034659600000000, 0.0032171300000000 ] - [ -0.0027648700000000, 0.0015835000000000, 0.0049309500000000 ] - [ -0.0028526700000000, 0.0024443500000000, 0.0023573800000000 ] - [ -0.0036460800000000, 0.0026029000000000, 0.0036545400000000 ] - [ -0.0033248500000000, 0.0022375800000000, 0.0029614700000000 ] - [ -0.0027335300000000, 0.0015879200000000, 0.0018860100000000 ] - [ -0.0030991400000000, 0.0026034900000000, 0.0033404000000000 ] - [ -0.0034868500000000, 0.0024424000000000, 0.0031747700000000 ] - [ -0.0033497200000000, 0.0022378500000000, 0.0032074900000000 ] - [ 0.0036738400000000, -0.0024280000000000, 0.0029017300000000 ] - [ 0.0037063100000000, -0.0022834300000000, 0.0033049200000000 ] - [ 0.0033773500000000, -0.0020324800000000, 0.0028906900000000 ] - [ 0.0040119400000000, -0.0027729400000000, 0.0036847400000000 ] - [ 0.0040100600000000, -0.0027765100000000, 0.0035755000000000 ] - [ 0.0035721000000000, -0.0022821100000000, 0.0031556900000000 ] - [ 0.0036843800000000, -0.0020338300000000, 0.0033425200000000 ] - [ 0.0037443800000000, -0.0024282800000000, 0.0031221300000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0026383000000000, -0.0022612300000000, 0.0020727800000000 ] - [ 0.0005286200000000, -0.0000482300000000, 0.0001871100000000 ] - [ -0.0006514900000000, -0.0004209900000000, -0.0003577500000000 ] - [ 0.0002780700000000, -0.0000085800000000, 0.0002264300000000 ] - [ -0.0004805500000000, 0.0001789100000000, 0.0003381800000000 ] - [ 0.0002829400000000, -0.0000029900000000, 0.0002187700000000 ] - [ -0.0002442500000000, 0.0000644900000000, 0.0001283100000000 ] - [ 0.0001378400000000, 0.0000033500000000, 0.0001996600000000 ] - [ 0.0001983100000000, -0.0000783300000000, -0.0005005400000000 ] - [ 0.0005860600000000, 0.0003586600000000, 0.0007639700000000 ] - [ 0.0000188300000000, -0.0000378400000000, -0.0003267500000000 ] - [ 0.0000246000000000, -0.0002238400000000, -0.0000564000000000 ] - [ 0.0010422200000000, -0.0004470800000000, 0.0004839000000000 ] - [ 0.0000871400000000, 0.0001852000000000, -0.0004390400000000 ] - [ 0.0000384900000000, 0.0000543600000000, -0.0002193800000000 ] - [ 0.0000089000000000, -0.0000728100000000, -0.0001510400000000 ] - [ 0.0010989700000000, 0.0000473100000000, -0.0004342200000000 ] - [ -0.0070892200000000, -0.0040231000000000, 0.0021425800000000 ] - [ 0.0000306700000000, -0.0000092900000000, -0.0000807300000000 ] - [ 0.0000103400000000, -0.0001788000000000, -0.0003833500000000 ] - [ 0.0000392000000000, -0.0000742800000000, -0.0001211000000000 ] - [ -0.0000046900000000, 0.0000934100000000, -0.0001501700000000 ] - [ 0.0000063200000000, 0.0000089100000000, -0.0001522100000000 ] - [ 0.0000328800000000, -0.0000955200000000, -0.0001726000000000 ] - [ -0.0003654800000000, -0.0000282600000000, 0.0003303200000000 ] - [ 0.0003250500000000, 0.0000636700000000, 0.0002184300000000 ] - [ -0.0001891000000000, -0.0000392400000000, 0.0001917900000000 ] - [ 0.0001561600000000, 0.0000090200000000, 0.0001982200000000 ] - [ -0.0024486900000000, -0.0014648900000000, -0.0019477200000000 ] - [ 0.0003141800000000, -0.0000347800000000, 0.0001186600000000 ] - [ -0.0007726000000000, -0.0002864500000000, 0.0008646900000000 ] - [ 0.0001570100000000, 0.0000315800000000, 0.0001504800000000 ] - [ 0.0004113400000000, 0.0004150200000000, 0.0000164400000000 ] - [ 0.0008922600000000, -0.0012750400000000, -0.0001888200000000 ] - [ 0.0007258400000000, -0.0005137400000000, 0.0002824000000000 ] - [ 0.0000171400000000, 0.0001559300000000, -0.0001363000000000 ] - [ 0.0000103900000000, 0.0000688300000000, 0.0000491300000000 ] - [ 0.0000621400000000, -0.0000299900000000, 0.0002434000000000 ] - [ 0.0000194200000000, -0.0000127400000000, -0.0000397000000000 ] - [ 0.0000157900000000, -0.0000120800000000, 0.0000616500000000 ] - [ -0.0025320700000000, 0.0023436900000000, 0.0023228300000000 ] - [ 0.0003401800000000, 0.0000802400000000, 0.0000498000000000 ] - [ -0.0003240400000000, -0.0001208700000000, -0.0000301900000000 ] - [ 0.0002873900000000, -0.0000347000000000, -0.0000110900000000 ] - [ -0.0009539200000000, -0.0004419700000000, 0.0004601500000000 ] - [ 0.0002108300000000, 0.0000267800000000, -0.0000503000000000 ] - [ -0.0001872500000000, -0.0000068700000000, 0.0000270200000000 ] - [ 0.0001496400000000, -0.0000254700000000, -0.0000007100000000 ] - [ 0.0001141100000000, 0.0019555500000000, -0.0016582300000000 ] - [ 0.0001585600000000, -0.0005571400000000, 0.0004515800000000 ] - [ 0.0003192700000000, 0.0000060800000000, -0.0005526500000000 ] - [ 0.0010922400000000, 0.0001425400000000, 0.0009200600000000 ] - [ 0.0003716600000000, 0.0005534500000000, -0.0000111400000000 ] - [ 0.0013772900000000, -0.0007840100000000, -0.0001270600000000 ] - [ 0.0008013000000000, -0.0003531600000000, 0.0003783500000000 ] - [ 0.0000448700000000, 0.0000434700000000, -0.0000266000000000 ] - [ -0.0481014700000000, 0.0323657500000000, -0.0281372900000000 ] - [ 0.0010961500000000, 0.0002060900000000, 0.0001244500000000 ] - [ -0.0006541000000000, -0.0001347200000000, 0.0001618700000000 ] - [ 0.0005201800000000, -0.0002375900000000, -0.0001890000000000 ] - [ -0.0007133900000000, 0.0000099900000000, 0.0000437500000000 ] - [ 0.0005785500000000, 0.0001228000000000, 0.0001993200000000 ] - [ -0.0006670400000000, -0.0001339200000000, 0.0001845500000000 ] - [ 0.0004542200000000, -0.0000294900000000, 0.0000038000000000 ] - [ 0.0750823000000000, -0.0399057600000000, 0.0364667000000000 ] - [ 0.0018957400000000, -0.0034850100000000, 0.0031252300000000 ] - [ 0.0026508400000000, -0.0033992200000000, 0.0032287600000000 ] - [ 0.0020270400000000, -0.0034892200000000, 0.0031454700000000 ] - [ 0.0026816300000000, -0.0037121500000000, 0.0031176800000000 ] - [ 0.0020103700000000, -0.0034682400000000, 0.0031637500000000 ] - [ 0.0025648600000000, -0.0035156500000000, 0.0031342500000000 ] - [ 0.0021330500000000, -0.0035049200000000, 0.0031505100000000 ] - [ -0.0031537600000000, -0.0022862100000000, -0.0031040400000000 ] - [ -0.0039593600000000, -0.0024644100000000, -0.0034160400000000 ] - [ -0.0032546900000000, -0.0022411800000000, -0.0031432300000000 ] - [ -0.0038185200000000, -0.0022866700000000, -0.0032955000000000 ] - [ -0.0097768100000000, 0.0011728800000000, -0.0143385900000000 ] - [ -0.0044729600000000, -0.0025117400000000, -0.0031747900000000 ] - [ -0.0032374700000000, -0.0021550400000000, -0.0031646100000000 ] - [ -0.0037714100000000, -0.0022825900000000, -0.0031744100000000 ] - [ 0.0039397300000000, 0.0022855800000000, -0.0033266200000000 ] - [ 0.0032657300000000, 0.0022420000000000, -0.0031362700000000 ] - [ 0.0039731600000000, 0.0024642400000000, -0.0033584600000000 ] - [ 0.0032725700000000, 0.0022875000000000, -0.0031480500000000 ] - [ 0.0080423900000000, -0.0011654600000000, 0.0002780100000000 ] - [ 0.0028619300000000, 0.0021572800000000, -0.0030445900000000 ] - [ 0.0039877500000000, 0.0025167300000000, -0.0032283500000000 ] - [ 0.0032619100000000, 0.0022823700000000, -0.0030818300000000 ] - [ -0.0030870800000000, -0.0044415600000000, -0.0040679900000000 ] - [ -0.0027021900000000, -0.0034382800000000, -0.0028813000000000 ] - [ -0.0030776200000000, -0.0021478800000000, -0.0039115200000000 ] - [ -0.0027036400000000, -0.0042490400000000, -0.0031716400000000 ] - [ -0.0023867300000000, -0.0035932100000000, -0.0031081100000000 ] - [ -0.0025089400000000, -0.0035094000000000, -0.0033161900000000 ] - [ -0.0023856000000000, -0.0030215800000000, -0.0028546600000000 ] - [ -0.0025113400000000, -0.0038330200000000, -0.0033051700000000 ] - [ 0.0006311800000000, 0.0012103100000000, -0.0011317600000000 ] - [ 0.0006240400000000, 0.0050768700000000, -0.0048543500000000 ] - [ 0.0019483800000000, 0.0040896900000000, -0.0026753700000000 ] - [ 0.0019529400000000, 0.0033189700000000, -0.0031900900000000 ] - [ 0.0019620700000000, 0.0029905000000000, -0.0037899900000000 ] - [ 0.0019637600000000, 0.0034948800000000, -0.0029947500000000 ] - [ 0.0022876400000000, 0.0038120400000000, -0.0034512900000000 ] - [ 0.0022862700000000, 0.0035313200000000, -0.0031566000000000 ] - [ -0.0057324300000000, 0.0138373600000000, 0.0010627400000000 ] - [ -0.0028944300000000, 0.0034837800000000, 0.0032721800000000 ] - [ -0.0019941400000000, 0.0034800900000000, 0.0032022500000000 ] - [ -0.0026731800000000, 0.0037941500000000, 0.0033424500000000 ] - [ -0.0020344200000000, 0.0035221500000000, 0.0030592000000000 ] - [ -0.0025205700000000, 0.0035347300000000, 0.0031494000000000 ] - [ -0.0020462700000000, 0.0035078800000000, 0.0031019200000000 ] - [ -0.0025614400000000, 0.0036575300000000, 0.0031654500000000 ] - [ -0.0043491600000000, 0.0030500100000000, 0.0014801800000000 ] - [ -0.0042701700000000, 0.0022022700000000, 0.0040253000000000 ] - [ -0.0034743400000000, 0.0020393500000000, 0.0027337300000000 ] - [ -0.0037952000000000, 0.0024025000000000, 0.0034201800000000 ] - [ -0.0043920400000000, 0.0030538400000000, 0.0044913900000000 ] - [ -0.0040215000000000, 0.0020404200000000, 0.0030439000000000 ] - [ -0.0036363100000000, 0.0021992400000000, 0.0032099200000000 ] - [ -0.0037720900000000, 0.0024019800000000, 0.0031768300000000 ] - [ 0.0034473800000000, -0.0022158900000000, 0.0034810300000000 ] - [ 0.0034167200000000, -0.0023571000000000, 0.0030818300000000 ] - [ 0.0037502600000000, -0.0026063800000000, 0.0034901500000000 ] - [ 0.0031194700000000, -0.0018613100000000, 0.0026941700000000 ] - [ 0.0031106700000000, -0.0018660700000000, 0.0028090600000000 ] - [ 0.0035500400000000, -0.0023574100000000, 0.0032248200000000 ] - [ 0.0034417300000000, -0.0026065900000000, 0.0030448700000000 ] - [ 0.0033763400000000, -0.0022173200000000, 0.0032601100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010257200000000, 0.0009905700000000, -0.0001671100000000 ] - [ 0.0003114700000000, -0.0001076200000000, 0.0001044900000000 ] - [ -0.0002129400000000, -0.0007363200000000, -0.0003780400000000 ] - [ 0.0000802100000000, -0.0000504400000000, 0.0002241400000000 ] - [ -0.0001980800000000, 0.0000455700000000, 0.0000483800000000 ] - [ 0.0001194400000000, -0.0000086400000000, 0.0002013800000000 ] - [ 0.0002032900000000, -0.0004484500000000, 0.0007007900000000 ] - [ -0.0000515900000000, -0.0000168100000000, 0.0002664200000000 ] - [ 0.0001783000000000, 0.0005243800000000, -0.0003885400000000 ] - [ 0.0001231200000000, 0.0010610200000000, 0.0000073800000000 ] - [ -0.0000163300000000, -0.0003463500000000, -0.0002101900000000 ] - [ 0.0000241900000000, -0.0005215100000000, -0.0001116500000000 ] - [ 0.0000065100000000, 0.0001732100000000, -0.0001819800000000 ] - [ -0.0006424000000000, 0.0007337300000000, 0.0002709100000000 ] - [ -0.0000271100000000, -0.0001357300000000, -0.0002293500000000 ] - [ 0.0000308900000000, -0.0003566300000000, -0.0002400900000000 ] - [ 0.0007627600000000, 0.0010193900000000, -0.0000177900000000 ] - [ 0.0047814800000000, 0.0045780700000000, -0.0027116800000000 ] - [ -0.0001220000000000, -0.0002844400000000, -0.0001951700000000 ] - [ 0.0001312000000000, -0.0004187500000000, -0.0002652000000000 ] - [ 0.0000226800000000, 0.0001536800000000, -0.0001535500000000 ] - [ -0.0000732700000000, 0.0003445200000000, -0.0000732600000000 ] - [ 0.0000098400000000, -0.0001404200000000, -0.0001511200000000 ] - [ 0.0000308700000000, -0.0002624100000000, -0.0001548300000000 ] - [ -0.0002122500000000, -0.0000273800000000, 0.0004698300000000 ] - [ 0.0000946500000000, -0.0000141700000000, 0.0003623300000000 ] - [ 0.0000107900000000, -0.0000467500000000, 0.0001167700000000 ] - [ -0.0000046700000000, -0.0000198500000000, 0.0001224700000000 ] - [ 0.0006386000000000, 0.0021060300000000, 0.0009952100000000 ] - [ 0.0001395800000000, 0.0000186500000000, 0.0001012200000000 ] - [ -0.0000092900000000, -0.0014540800000000, 0.0003640600000000 ] - [ -0.0000108400000000, -0.0000517200000000, 0.0001602600000000 ] - [ -0.0002307400000000, 0.0000693900000000, -0.0002529400000000 ] - [ 0.0015860900000000, -0.0009290100000000, -0.0004231800000000 ] - [ 0.0008791700000000, -0.0008265100000000, 0.0004078500000000 ] - [ -0.0004265700000000, -0.0004914300000000, -0.0000774200000000 ] - [ 0.0000288000000000, 0.0000081700000000, 0.0001425300000000 ] - [ 0.0000634900000000, -0.0000612700000000, 0.0003084400000000 ] - [ 0.0000233100000000, -0.0000325100000000, -0.0000693100000000 ] - [ -0.0000502600000000, -0.0000509000000000, 0.0000741400000000 ] - [ -0.0023367700000000, 0.0036994200000000, 0.0027424700000000 ] - [ 0.0001777400000000, 0.0004198400000000, -0.0000196000000000 ] - [ -0.0000861900000000, -0.0004251200000000, 0.0001301500000000 ] - [ 0.0000332100000000, -0.0003081400000000, -0.0000189100000000 ] - [ 0.0004732800000000, 0.0008242800000000, 0.0006951400000000 ] - [ 0.0000311900000000, 0.0001845300000000, 0.0000415800000000 ] - [ -0.0000346000000000, -0.0002173900000000, -0.0000828200000000 ] - [ 0.0000236400000000, -0.0001666200000000, -0.0000010400000000 ] - [ -0.0001382800000000, -0.0014293400000000, 0.0007295700000000 ] - [ 0.0005541300000000, -0.0009727900000000, 0.0005400100000000 ] - [ 0.0001139900000000, -0.0003953400000000, -0.0005994600000000 ] - [ -0.0012324900000000, -0.0008327400000000, -0.0014442200000000 ] - [ -0.0001211400000000, 0.0002807900000000, -0.0001228900000000 ] - [ 0.0010941600000000, -0.0013229200000000, -0.0001489700000000 ] - [ 0.0005565000000000, -0.0008039900000000, 0.0005225800000000 ] - [ -0.0006700000000000, -0.0003459200000000, 0.0001541100000000 ] - [ -0.0313991400000000, 0.0631312000000000, -0.0357922800000000 ] - [ 0.0000823500000000, 0.0008174300000000, -0.0000646800000000 ] - [ 0.0003124800000000, -0.0016564900000000, -0.0003529900000000 ] - [ 0.0002056700000000, -0.0006479600000000, -0.0002096500000000 ] - [ 0.0000355400000000, 0.0007453400000000, 0.0000920500000000 ] - [ 0.0002922400000000, 0.0007103900000000, 0.0002357000000000 ] - [ -0.0002771500000000, -0.0005784400000000, 0.0002595700000000 ] - [ 0.0000123700000000, -0.0004547200000000, 0.0000453400000000 ] - [ 0.0388193200000000, -0.0921414500000000, 0.0510428700000000 ] - [ 0.0022436000000000, -0.0040373000000000, 0.0034370900000000 ] - [ 0.0021596700000000, -0.0027143700000000, 0.0030860600000000 ] - [ 0.0022494400000000, -0.0032033100000000, 0.0031150000000000 ] - [ 0.0024751900000000, -0.0040094300000000, 0.0030877700000000 ] - [ 0.0022290600000000, -0.0038535000000000, 0.0031289800000000 ] - [ 0.0022778000000000, -0.0031969400000000, 0.0030841500000000 ] - [ 0.0022681700000000, -0.0033206600000000, 0.0031109000000000 ] - [ -0.0035474500000000, -0.0027029500000000, -0.0033107100000000 ] - [ -0.0037896700000000, -0.0027344700000000, -0.0034011800000000 ] - [ -0.0034210600000000, -0.0020259100000000, -0.0031691900000000 ] - [ -0.0035452700000000, -0.0020337400000000, -0.0031951100000000 ] - [ -0.0020275300000000, -0.0068106500000000, -0.0016249600000000 ] - [ -0.0036614200000000, -0.0027448000000000, -0.0031130900000000 ] - [ -0.0033503200000000, -0.0016235200000000, -0.0029132900000000 ] - [ -0.0035252300000000, -0.0020214300000000, -0.0030842900000000 ] - [ 0.0035467400000000, 0.0019158700000000, -0.0031338900000000 ] - [ 0.0034193400000000, 0.0020138900000000, -0.0031647700000000 ] - [ 0.0037888700000000, 0.0027188700000000, -0.0034453200000000 ] - [ 0.0035420600000000, 0.0025791900000000, -0.0032863100000000 ] - [ 0.0020488000000000, 0.0085365900000000, -0.0141715700000000 ] - [ 0.0033491100000000, 0.0019964000000000, -0.0031574800000000 ] - [ 0.0036645400000000, 0.0032345100000000, -0.0030160300000000 ] - [ 0.0035241800000000, 0.0025307100000000, -0.0031255300000000 ] - [ -0.0009000400000000, -0.0026018500000000, -0.0015335500000000 ] - [ -0.0030118000000000, -0.0032434700000000, -0.0025589100000000 ] - [ -0.0032058600000000, -0.0025863000000000, -0.0041447000000000 ] - [ -0.0022003300000000, -0.0032454700000000, -0.0031545000000000 ] - [ -0.0017797700000000, -0.0031571000000000, -0.0038519600000000 ] - [ -0.0025923700000000, -0.0035835600000000, -0.0034622200000000 ] - [ -0.0023521300000000, -0.0031563400000000, -0.0029900800000000 ] - [ -0.0022740800000000, -0.0035863900000000, -0.0031477300000000 ] - [ 0.0038351500000000, 0.0042821600000000, -0.0039044700000000 ] - [ -0.0000127400000000, 0.0042819800000000, -0.0043083200000000 ] - [ 0.0020766400000000, 0.0042722900000000, -0.0027808400000000 ] - [ 0.0028491800000000, 0.0042717700000000, -0.0031770000000000 ] - [ 0.0022564500000000, 0.0034580400000000, -0.0032155500000000 ] - [ 0.0017551900000000, 0.0034575900000000, -0.0028202100000000 ] - [ 0.0022966800000000, 0.0038359700000000, -0.0033375200000000 ] - [ 0.0025719200000000, 0.0038303100000000, -0.0033583000000000 ] - [ -0.0126293800000000, 0.0120592500000000, 0.0003222000000000 ] - [ -0.0022467200000000, 0.0030954800000000, 0.0031615800000000 ] - [ -0.0022387800000000, 0.0051383300000000, 0.0034919400000000 ] - [ -0.0025542900000000, 0.0040186000000000, 0.0034047400000000 ] - [ -0.0022828100000000, 0.0032210400000000, 0.0029905000000000 ] - [ -0.0022968100000000, 0.0032104900000000, 0.0030506700000000 ] - [ -0.0022669400000000, 0.0037817100000000, 0.0031469500000000 ] - [ -0.0024167700000000, 0.0038390000000000, 0.0031659700000000 ] - [ -0.0045430100000000, 0.0031516200000000, 0.0012322700000000 ] - [ -0.0031354200000000, 0.0023980100000000, 0.0025730000000000 ] - [ -0.0035917900000000, 0.0027820300000000, 0.0036903600000000 ] - [ -0.0037465800000000, 0.0025330900000000, 0.0034663200000000 ] - [ -0.0045523300000000, 0.0031151100000000, 0.0045722200000000 ] - [ -0.0035903900000000, 0.0022387100000000, 0.0031392900000000 ] - [ -0.0031371900000000, 0.0030325900000000, 0.0029027700000000 ] - [ -0.0037477700000000, 0.0025560200000000, 0.0031437300000000 ] - [ 0.0033840900000000, -0.0021397300000000, 0.0035519700000000 ] - [ 0.0039182000000000, -0.0023097500000000, 0.0035435700000000 ] - [ 0.0037261200000000, -0.0021999700000000, 0.0030336900000000 ] - [ 0.0030743600000000, -0.0018747600000000, 0.0027674200000000 ] - [ 0.0030739100000000, -0.0018772200000000, 0.0026201900000000 ] - [ 0.0039217500000000, -0.0021765000000000, 0.0030591600000000 ] - [ 0.0037255900000000, -0.0025057000000000, 0.0033219200000000 ] - [ 0.0033820700000000, -0.0022102100000000, 0.0032859700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010689300000000, -0.0010479100000000, 0.0006332600000000 ] - [ -0.0003117300000000, 0.0001159100000000, 0.0002820200000000 ] - [ 0.0002096000000000, 0.0007440100000000, 0.0007641900000000 ] - [ -0.0000764600000000, 0.0000570700000000, 0.0001637500000000 ] - [ 0.0002009900000000, -0.0000399400000000, 0.0003389100000000 ] - [ -0.0001194400000000, 0.0000151500000000, 0.0001850900000000 ] - [ -0.0002009700000000, 0.0004534800000000, -0.0003120900000000 ] - [ 0.0000525900000000, 0.0000234900000000, 0.0001206800000000 ] - [ -0.0001853800000000, -0.0005252100000000, 0.0000009200000000 ] - [ -0.0001132300000000, -0.0010629800000000, -0.0003749400000000 ] - [ 0.0000104700000000, 0.0003445300000000, -0.0001775600000000 ] - [ -0.0000295100000000, 0.0005179900000000, -0.0002729100000000 ] - [ -0.0000181000000000, -0.0001716600000000, -0.0002090000000000 ] - [ 0.0006334900000000, -0.0007336200000000, -0.0006596200000000 ] - [ 0.0000208700000000, 0.0001340200000000, -0.0001568000000000 ] - [ -0.0000379200000000, 0.0003566700000000, -0.0001475600000000 ] - [ -0.0007637300000000, -0.0010203400000000, -0.0003656500000000 ] - [ -0.0046759900000000, -0.0045810800000000, 0.0022807400000000 ] - [ 0.0001228400000000, 0.0002777200000000, -0.0001914500000000 ] - [ -0.0001326100000000, 0.0004119200000000, -0.0001261000000000 ] - [ -0.0000239200000000, -0.0001596900000000, -0.0002335600000000 ] - [ 0.0000721800000000, -0.0003522100000000, -0.0003132300000000 ] - [ -0.0000109400000000, 0.0001337200000000, -0.0002356600000000 ] - [ -0.0000319900000000, 0.0002564200000000, -0.0002315800000000 ] - [ 0.0002204100000000, 0.0000290200000000, -0.0000838400000000 ] - [ -0.0000879300000000, 0.0000157400000000, 0.0000251000000000 ] - [ -0.0000050100000000, 0.0000476300000000, 0.0002699100000000 ] - [ 0.0000121600000000, 0.0000211700000000, 0.0002651700000000 ] - [ -0.0007054100000000, -0.0022259700000000, -0.0007231300000000 ] - [ -0.0001339100000000, -0.0000177100000000, 0.0002867900000000 ] - [ 0.0000140300000000, 0.0014535000000000, 0.0000249600000000 ] - [ 0.0000179200000000, 0.0000532000000000, 0.0002270900000000 ] - [ 0.0002279900000000, -0.0000674600000000, 0.0002540400000000 ] - [ -0.0015898300000000, 0.0009323400000000, 0.0004214800000000 ] - [ -0.0008793300000000, 0.0008271300000000, -0.0004048700000000 ] - [ 0.0004227200000000, 0.0004970400000000, 0.0000740800000000 ] - [ -0.0000329000000000, -0.0000045800000000, -0.0001434000000000 ] - [ -0.0000683400000000, 0.0000667000000000, -0.0003094600000000 ] - [ -0.0000272400000000, 0.0000366800000000, 0.0000688900000000 ] - [ 0.0000466000000000, 0.0000548000000000, -0.0000724900000000 ] - [ 0.0022928300000000, -0.0036967900000000, -0.0026675900000000 ] - [ -0.0001734400000000, -0.0004252800000000, 0.0000198300000000 ] - [ 0.0000876300000000, 0.0004214600000000, -0.0001316000000000 ] - [ -0.0000285000000000, 0.0003046100000000, 0.0000189600000000 ] - [ -0.0004636200000000, -0.0008249100000000, -0.0006971000000000 ] - [ -0.0000278200000000, -0.0001882900000000, -0.0000420200000000 ] - [ 0.0000390300000000, 0.0002136300000000, 0.0000837900000000 ] - [ -0.0000199100000000, 0.0001628300000000, 0.0000010400000000 ] - [ 0.0001410200000000, 0.0014293500000000, -0.0007267200000000 ] - [ -0.0005540700000000, 0.0010074900000000, -0.0005347100000000 ] - [ -0.0001148600000000, 0.0003941200000000, 0.0005939400000000 ] - [ 0.0012449300000000, 0.0008462600000000, 0.0014596400000000 ] - [ 0.0001227200000000, -0.0002844200000000, 0.0001250400000000 ] - [ -0.0010961500000000, 0.0013240200000000, 0.0001483500000000 ] - [ -0.0005571600000000, 0.0008030600000000, -0.0005225800000000 ] - [ 0.0006705700000000, 0.0003428800000000, -0.0001567700000000 ] - [ 0.0299026200000000, -0.0617496500000000, 0.0341231400000000 ] - [ -0.0000817200000000, -0.0008197100000000, 0.0000633100000000 ] - [ -0.0003207000000000, 0.0016659500000000, 0.0003549900000000 ] - [ -0.0002060300000000, 0.0006475800000000, 0.0002095800000000 ] - [ -0.0000369800000000, -0.0007487100000000, -0.0000874900000000 ] - [ -0.0002939100000000, -0.0007109000000000, -0.0002367900000000 ] - [ 0.0002771600000000, 0.0005795300000000, -0.0002595300000000 ] - [ -0.0000111100000000, 0.0004576300000000, -0.0000456100000000 ] - [ -0.0325335100000000, 0.0836105400000000, -0.0428776900000000 ] - [ 0.0023968200000000, -0.0030797900000000, 0.0029430700000000 ] - [ 0.0024828400000000, -0.0044061400000000, 0.0032980400000000 ] - [ 0.0023900900000000, -0.0039132100000000, 0.0032656200000000 ] - [ 0.0021615800000000, -0.0031026400000000, 0.0032891700000000 ] - [ 0.0024123400000000, -0.0032653900000000, 0.0032527100000000 ] - [ 0.0023634800000000, -0.0039192300000000, 0.0032961900000000 ] - [ 0.0023730500000000, -0.0037970500000000, 0.0032703100000000 ] - [ -0.0035683200000000, -0.0019350900000000, -0.0030713100000000 ] - [ -0.0033259300000000, -0.0019034200000000, -0.0029789700000000 ] - [ -0.0036967000000000, -0.0026145800000000, -0.0032129800000000 ] - [ -0.0035727500000000, -0.0026059400000000, -0.0031868100000000 ] - [ -0.0050442500000000, 0.0021430600000000, -0.0047099800000000 ] - [ -0.0034568400000000, -0.0018925700000000, -0.0032665100000000 ] - [ -0.0037666100000000, -0.0030178100000000, -0.0034673700000000 ] - [ -0.0035928700000000, -0.0026195000000000, -0.0032964400000000 ] - [ 0.0035695200000000, 0.0027240200000000, -0.0032488700000000 ] - [ 0.0036978500000000, 0.0026266000000000, -0.0032156400000000 ] - [ 0.0033270400000000, 0.0019206000000000, -0.0029322800000000 ] - [ 0.0035722300000000, 0.0020597700000000, -0.0030928100000000 ] - [ 0.0050665900000000, -0.0038368500000000, 0.0076270700000000 ] - [ 0.0037661000000000, 0.0026445000000000, -0.0032224300000000 ] - [ 0.0034554300000000, 0.0014011500000000, -0.0033667400000000 ] - [ 0.0035932300000000, 0.0021099100000000, -0.0032539800000000 ] - [ -0.0037423000000000, -0.0045282300000000, -0.0048481900000000 ] - [ -0.0016319900000000, -0.0038705100000000, -0.0038169300000000 ] - [ -0.0014428000000000, -0.0045170900000000, -0.0022453000000000 ] - [ -0.0024392300000000, -0.0038697900000000, -0.0032278000000000 ] - [ -0.0028560800000000, -0.0039573300000000, -0.0025335700000000 ] - [ -0.0020469000000000, -0.0035322700000000, -0.0029168100000000 ] - [ -0.0022855100000000, -0.0039586200000000, -0.0033881700000000 ] - [ -0.0023672400000000, -0.0035297900000000, -0.0032348600000000 ] - [ 0.0008006300000000, 0.0028423300000000, -0.0024789000000000 ] - [ 0.0046753500000000, 0.0028435000000000, -0.0020594300000000 ] - [ 0.0025623800000000, 0.0028464400000000, -0.0035964900000000 ] - [ 0.0017886600000000, 0.0028438800000000, -0.0032031200000000 ] - [ 0.0023837500000000, 0.0036618000000000, -0.0031592000000000 ] - [ 0.0028886800000000, 0.0036593000000000, -0.0035632600000000 ] - [ 0.0023435000000000, 0.0032821100000000, -0.0030424700000000 ] - [ 0.0020672000000000, 0.0032833600000000, -0.0030189300000000 ] - [ 0.0078098300000000, -0.0048279800000000, 0.0060303200000000 ] - [ -0.0023953000000000, 0.0040213400000000, 0.0032173700000000 ] - [ -0.0024012000000000, 0.0019628000000000, 0.0028860700000000 ] - [ -0.0020856400000000, 0.0030987600000000, 0.0029767800000000 ] - [ -0.0023545400000000, 0.0038938500000000, 0.0033871400000000 ] - [ -0.0023436900000000, 0.0039076700000000, 0.0033289900000000 ] - [ -0.0023712400000000, 0.0033351800000000, 0.0032328300000000 ] - [ -0.0022224700000000, 0.0032780900000000, 0.0032132000000000 ] - [ -0.0025618800000000, 0.0014896200000000, 0.0051716400000000 ] - [ -0.0039814100000000, 0.0022423800000000, 0.0038074300000000 ] - [ -0.0035232000000000, 0.0018537600000000, 0.0026860900000000 ] - [ -0.0033687500000000, 0.0021064200000000, 0.0029131800000000 ] - [ -0.0025665000000000, 0.0015244800000000, 0.0018027700000000 ] - [ -0.0035219800000000, 0.0024036700000000, 0.0032399500000000 ] - [ -0.0039811900000000, 0.0016077900000000, 0.0034800800000000 ] - [ -0.0033687000000000, 0.0020821300000000, 0.0032359100000000 ] - [ 0.0037343000000000, -0.0025016000000000, 0.0028299300000000 ] - [ 0.0031943100000000, -0.0023293200000000, 0.0028336300000000 ] - [ 0.0033911500000000, -0.0024389400000000, 0.0033475300000000 ] - [ 0.0040385300000000, -0.0027687700000000, 0.0036052700000000 ] - [ 0.0040425100000000, -0.0027660200000000, 0.0037599000000000 ] - [ 0.0031965000000000, -0.0024621500000000, 0.0033205200000000 ] - [ 0.0033909900000000, -0.0021307400000000, 0.0030580300000000 ] - [ 0.0037343700000000, -0.0024308800000000, 0.0030922600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008711300000000, -0.0005775200000000, 0.0010674600000000 ] - [ -0.0002423600000000, 0.0000535000000000, 0.0002840400000000 ] - [ 0.0001626100000000, -0.0001494800000000, 0.0002430200000000 ] - [ -0.0000909200000000, 0.0000492600000000, 0.0002191000000000 ] - [ -0.0000415100000000, -0.0002180100000000, -0.0001802800000000 ] - [ -0.0000253800000000, -0.0000519700000000, 0.0000799800000000 ] - [ -0.0002080800000000, 0.0003499500000000, -0.0003523000000000 ] - [ 0.0000624600000000, 0.0000180900000000, 0.0001042500000000 ] - [ 0.0001675200000000, -0.0002160600000000, -0.0002602800000000 ] - [ -0.0010781100000000, -0.0004176800000000, -0.0011825200000000 ] - [ -0.0000138200000000, 0.0001164300000000, -0.0002401900000000 ] - [ -0.0000347300000000, 0.0002628200000000, -0.0003901700000000 ] - [ -0.0009559500000000, 0.0004576700000000, -0.0010639000000000 ] - [ 0.0006308800000000, -0.0001038600000000, -0.0006844700000000 ] - [ -0.0000279600000000, -0.0000540500000000, -0.0001593900000000 ] - [ 0.0000670300000000, 0.0000917500000000, -0.0001384900000000 ] - [ -0.0003913000000000, 0.0002542800000000, 0.0007744900000000 ] - [ -0.0026777800000000, -0.0024464400000000, 0.0019260000000000 ] - [ -0.0000144200000000, 0.0000521700000000, -0.0000116500000000 ] - [ -0.0000031700000000, 0.0001772800000000, 0.0001981100000000 ] - [ 0.0000487100000000, -0.0000068600000000, -0.0004340200000000 ] - [ -0.0000503500000000, -0.0000657500000000, -0.0005442600000000 ] - [ -0.0000008100000000, 0.0000117100000000, -0.0003548100000000 ] - [ 0.0000157500000000, 0.0000026100000000, -0.0004728400000000 ] - [ 0.0001221700000000, 0.0000933500000000, -0.0001984100000000 ] - [ -0.0000460600000000, -0.0000071200000000, -0.0001026500000000 ] - [ 0.0000626800000000, -0.0000532800000000, 0.0000235900000000 ] - [ -0.0000283400000000, 0.0000003200000000, 0.0000556000000000 ] - [ 0.0021443400000000, 0.0019815600000000, 0.0039760300000000 ] - [ -0.0000769800000000, -0.0000533200000000, 0.0005121300000000 ] - [ -0.0006992700000000, 0.0006990000000000, 0.0009797300000000 ] - [ 0.0000160500000000, 0.0000610900000000, 0.0003846100000000 ] - [ -0.0002893700000000, -0.0003887900000000, 0.0006226600000000 ] - [ -0.0007798200000000, 0.0005008500000000, 0.0017408500000000 ] - [ 0.0001150100000000, -0.0000383000000000, 0.0002623700000000 ] - [ 0.0004046300000000, 0.0003800000000000, 0.0006282400000000 ] - [ -0.0000047400000000, 0.0000112100000000, -0.0003502200000000 ] - [ -0.0000566200000000, 0.0000408200000000, -0.0005672800000000 ] - [ 0.0000071800000000, -0.0000053200000000, -0.0001519100000000 ] - [ -0.0000209500000000, 0.0000052400000000, -0.0003272200000000 ] - [ -0.0017187700000000, 0.0020369600000000, 0.0039242900000000 ] - [ -0.0001436600000000, -0.0001775500000000, 0.0000107000000000 ] - [ 0.0001472300000000, 0.0001785600000000, -0.0000187800000000 ] - [ -0.0000890500000000, 0.0001077200000000, -0.0000273400000000 ] - [ 0.0000342900000000, -0.0001024500000000, -0.0013024000000000 ] - [ 0.0000112300000000, 0.0000289300000000, -0.0000685100000000 ] - [ -0.0000622100000000, 0.0000056000000000, -0.0000365500000000 ] - [ 0.0000231700000000, -0.0000104200000000, -0.0000153200000000 ] - [ 0.0000974600000000, 0.0011892200000000, -0.0014479600000000 ] - [ -0.0006428500000000, 0.0004052100000000, -0.0003973400000000 ] - [ 0.0001091200000000, -0.0000047200000000, 0.0001035400000000 ] - [ -0.0006949700000000, -0.0001130800000000, -0.0013506000000000 ] - [ -0.0001022600000000, -0.0005065400000000, -0.0003320700000000 ] - [ 0.0017853700000000, -0.0014318000000000, -0.0005477600000000 ] - [ -0.0005031400000000, 0.0003812800000000, -0.0007925100000000 ] - [ 0.0007073400000000, 0.0000190400000000, -0.0004511400000000 ] - [ 0.0266383000000000, -0.0346515400000000, 0.0542766500000000 ] - [ -0.0000387100000000, -0.0001254400000000, 0.0008791800000000 ] - [ -0.0002287000000000, 0.0001782400000000, 0.0007711700000000 ] - [ -0.0001592600000000, 0.0002517300000000, 0.0007082700000000 ] - [ 0.0000080200000000, -0.0000387900000000, -0.0011581700000000 ] - [ -0.0002365600000000, -0.0001930700000000, -0.0006147900000000 ] - [ 0.0002194800000000, 0.0002198000000000, -0.0006006900000000 ] - [ -0.0000104300000000, 0.0000262600000000, -0.0004850700000000 ] - [ -0.0296747900000000, 0.0426314700000000, -0.0751583800000000 ] - [ 0.0023935600000000, -0.0033186900000000, 0.0027070000000000 ] - [ 0.0022853600000000, -0.0036708500000000, 0.0028147600000000 ] - [ 0.0023695000000000, -0.0036399500000000, 0.0029101700000000 ] - [ 0.0023916400000000, -0.0036620800000000, 0.0037527300000000 ] - [ 0.0023491800000000, -0.0036262600000000, 0.0035453100000000 ] - [ 0.0023815600000000, -0.0036701200000000, 0.0035489800000000 ] - [ 0.0023632700000000, -0.0036429400000000, 0.0034252300000000 ] - [ -0.0036158500000000, -0.0021805400000000, -0.0023658800000000 ] - [ -0.0033060100000000, -0.0021531300000000, -0.0027737700000000 ] - [ -0.0035915500000000, -0.0023786000000000, -0.0029661200000000 ] - [ -0.0034653000000000, -0.0023634800000000, -0.0029104700000000 ] - [ 0.0072563700000000, -0.0057667600000000, 0.0028100200000000 ] - [ -0.0037453300000000, -0.0022883700000000, -0.0036325000000000 ] - [ -0.0035989100000000, -0.0024695000000000, -0.0035531200000000 ] - [ -0.0036290300000000, -0.0024323300000000, -0.0035185800000000 ] - [ 0.0034407800000000, 0.0024067500000000, -0.0023654300000000 ] - [ 0.0035879000000000, 0.0023732600000000, -0.0029636600000000 ] - [ 0.0033524300000000, 0.0020979800000000, -0.0027709300000000 ] - [ 0.0035586800000000, 0.0022174700000000, -0.0029102100000000 ] - [ 0.0051092100000000, -0.0086617200000000, 0.0028093600000000 ] - [ 0.0038392600000000, 0.0023494600000000, -0.0035536400000000 ] - [ 0.0036448500000000, 0.0023421100000000, -0.0036338500000000 ] - [ 0.0036717000000000, 0.0023406000000000, -0.0035193300000000 ] - [ -0.0015976200000000, -0.0026154400000000, -0.0023077800000000 ] - [ -0.0023428000000000, -0.0036004700000000, -0.0032168300000000 ] - [ -0.0014387700000000, -0.0052363200000000, -0.0023064300000000 ] - [ -0.0026349600000000, -0.0041966900000000, -0.0032187700000000 ] - [ -0.0026552400000000, -0.0037609500000000, -0.0026181200000000 ] - [ -0.0022091800000000, -0.0036074400000000, -0.0029652600000000 ] - [ -0.0024024500000000, -0.0029014900000000, -0.0026146100000000 ] - [ -0.0021962900000000, -0.0032914900000000, -0.0029680400000000 ] - [ 0.0006552000000000, 0.0024389300000000, -0.0023605700000000 ] - [ 0.0043887100000000, 0.0028455000000000, -0.0023573600000000 ] - [ 0.0023214800000000, 0.0035758300000000, -0.0031769800000000 ] - [ 0.0028398100000000, 0.0039744000000000, -0.0031760800000000 ] - [ 0.0025206500000000, 0.0039371100000000, -0.0026545600000000 ] - [ 0.0017208000000000, 0.0035323600000000, -0.0026570300000000 ] - [ 0.0023543200000000, 0.0033921600000000, -0.0029335000000000 ] - [ 0.0020601600000000, 0.0034135500000000, -0.0029333900000000 ] - [ -0.0044297800000000, 0.0063984500000000, -0.0014589300000000 ] - [ -0.0022402500000000, 0.0035901900000000, 0.0027812200000000 ] - [ -0.0023130200000000, 0.0032601700000000, 0.0026862400000000 ] - [ -0.0021719800000000, 0.0033497200000000, 0.0027605100000000 ] - [ -0.0024481600000000, 0.0037584300000000, 0.0037933600000000 ] - [ -0.0023626700000000, 0.0037021800000000, 0.0035143200000000 ] - [ -0.0024103800000000, 0.0036061000000000, 0.0035024400000000 ] - [ -0.0023453500000000, 0.0035875200000000, 0.0034937800000000 ] - [ -0.0021828500000000, 0.0010215900000000, 0.0045248600000000 ] - [ -0.0038548000000000, 0.0023056500000000, 0.0036915400000000 ] - [ -0.0036135500000000, 0.0024677300000000, 0.0035208400000000 ] - [ -0.0036084500000000, 0.0023356500000000, 0.0031972500000000 ] - [ -0.0055303900000000, 0.0040406100000000, 0.0045347100000000 ] - [ -0.0030617300000000, 0.0027813000000000, 0.0035182300000000 ] - [ -0.0041798300000000, 0.0014898800000000, 0.0036894100000000 ] - [ -0.0032863700000000, 0.0020897200000000, 0.0031993300000000 ] - [ 0.0034655500000000, -0.0022512200000000, 0.0031250800000000 ] - [ 0.0036935000000000, -0.0022850500000000, 0.0033332400000000 ] - [ 0.0034347700000000, -0.0024716900000000, 0.0033703900000000 ] - [ 0.0041320900000000, -0.0027012400000000, 0.0035973600000000 ] - [ 0.0039817600000000, -0.0028163100000000, 0.0035951900000000 ] - [ 0.0032088000000000, -0.0024320400000000, 0.0033299900000000 ] - [ 0.0037237300000000, -0.0020197200000000, 0.0033698200000000 ] - [ 0.0031995100000000, -0.0020313100000000, 0.0031256000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008473000000000, 0.0005242600000000, -0.0006559600000000 ] - [ 0.0002410300000000, -0.0000452800000000, 0.0001009400000000 ] - [ -0.0001595900000000, 0.0001573500000000, 0.0001443100000000 ] - [ 0.0000918800000000, -0.0000423800000000, 0.0001668900000000 ] - [ 0.0000401700000000, 0.0002227500000000, 0.0005620000000000 ] - [ 0.0000280200000000, 0.0000585900000000, 0.0003056200000000 ] - [ 0.0002100100000000, -0.0003436700000000, 0.0007377000000000 ] - [ -0.0000616600000000, -0.0000116800000000, 0.0002812200000000 ] - [ -0.0001735700000000, 0.0002130100000000, -0.0001243400000000 ] - [ 0.0010668100000000, 0.0004165500000000, 0.0007921600000000 ] - [ 0.0000068900000000, -0.0001170300000000, -0.0001432100000000 ] - [ 0.0000271000000000, -0.0002632500000000, 0.0000032700000000 ] - [ 0.0009492500000000, -0.0004614900000000, 0.0006821600000000 ] - [ -0.0006350200000000, 0.0001071400000000, 0.0002969800000000 ] - [ 0.0000212700000000, 0.0000525600000000, -0.0002236000000000 ] - [ -0.0000728500000000, -0.0000938200000000, -0.0002467400000000 ] - [ 0.0003896500000000, -0.0002648900000000, -0.0011612500000000 ] - [ 0.0026830000000000, 0.0024469700000000, -0.0022677900000000 ] - [ 0.0000133500000000, -0.0000577300000000, -0.0003708900000000 ] - [ 0.0000034600000000, -0.0001836600000000, -0.0005788600000000 ] - [ -0.0000493000000000, -0.0000000600000000, 0.0000500800000000 ] - [ 0.0000487800000000, 0.0000607000000000, 0.0001598500000000 ] - [ -0.0000003500000000, -0.0000174400000000, -0.0000297000000000 ] - [ -0.0000168700000000, -0.0000096100000000, 0.0000872600000000 ] - [ -0.0001184500000000, -0.0000929800000000, 0.0005829200000000 ] - [ 0.0000534600000000, 0.0000082000000000, 0.0004886500000000 ] - [ -0.0000546400000000, 0.0000530900000000, 0.0003604200000000 ] - [ 0.0000343000000000, 0.0000005400000000, 0.0003303200000000 ] - [ -0.0022041500000000, -0.0020735100000000, -0.0036361100000000 ] - [ 0.0000850500000000, 0.0000540000000000, -0.0001264800000000 ] - [ 0.0007097200000000, -0.0006962200000000, -0.0005986500000000 ] - [ -0.0000098200000000, -0.0000602300000000, 0.0000011600000000 ] - [ 0.0002842500000000, 0.0003941300000000, -0.0006221400000000 ] - [ 0.0008079900000000, -0.0005240200000000, -0.0017337300000000 ] - [ -0.0001218800000000, 0.0000446700000000, -0.0002637500000000 ] - [ -0.0004093500000000, -0.0003757700000000, -0.0006285900000000 ] - [ 0.0000013100000000, -0.0000068100000000, 0.0003497900000000 ] - [ 0.0000552300000000, -0.0000390600000000, 0.0005699900000000 ] - [ -0.0000116000000000, 0.0000091600000000, 0.0001521200000000 ] - [ 0.0000174100000000, -0.0000011800000000, 0.0003266900000000 ] - [ 0.0016043900000000, -0.0018960200000000, -0.0037191500000000 ] - [ 0.0001464300000000, 0.0001721400000000, -0.0000107200000000 ] - [ -0.0001417200000000, -0.0001806700000000, 0.0000184300000000 ] - [ 0.0000929700000000, -0.0001114100000000, 0.0000268900000000 ] - [ -0.0000320900000000, 0.0000993600000000, 0.0013028500000000 ] - [ -0.0000066100000000, -0.0000324600000000, 0.0000684900000000 ] - [ 0.0000652900000000, -0.0000103800000000, 0.0000355300000000 ] - [ -0.0000183500000000, 0.0000064300000000, 0.0000157800000000 ] - [ -0.0000959200000000, -0.0011873300000000, 0.0014435700000000 ] - [ 0.0006527800000000, -0.0004198800000000, 0.0003614200000000 ] - [ -0.0001086700000000, 0.0000042900000000, -0.0000995700000000 ] - [ 0.0006948600000000, 0.0001145000000000, 0.0013452300000000 ] - [ 0.0000994400000000, 0.0005075900000000, 0.0003339300000000 ] - [ -0.0017726300000000, 0.0014212300000000, 0.0005328700000000 ] - [ 0.0005034600000000, -0.0003809300000000, 0.0007915800000000 ] - [ -0.0007090700000000, -0.0000176400000000, 0.0004560000000000 ] - [ -0.0277940200000000, 0.0360771400000000, -0.0550983800000000 ] - [ 0.0000438100000000, 0.0001271600000000, -0.0008728000000000 ] - [ 0.0002265000000000, -0.0001822900000000, -0.0007649100000000 ] - [ 0.0001583800000000, -0.0002506700000000, -0.0007069200000000 ] - [ -0.0000124000000000, 0.0000428800000000, 0.0011510700000000 ] - [ 0.0002358900000000, 0.0001933900000000, 0.0006160500000000 ] - [ -0.0002210200000000, -0.0002196900000000, 0.0006015200000000 ] - [ 0.0000110300000000, -0.0000273200000000, 0.0004838100000000 ] - [ 0.0357194700000000, -0.0512808600000000, 0.0822246800000000 ] - [ 0.0022498000000000, -0.0038042200000000, 0.0036795900000000 ] - [ 0.0023548400000000, -0.0034532000000000, 0.0035697400000000 ] - [ 0.0022746400000000, -0.0034837300000000, 0.0034746200000000 ] - [ 0.0022508800000000, -0.0034580700000000, 0.0026263600000000 ] - [ 0.0022921100000000, -0.0034965200000000, 0.0028387300000000 ] - [ 0.0022639500000000, -0.0034512300000000, 0.0028384400000000 ] - [ 0.0022808900000000, -0.0034774200000000, 0.0029584500000000 ] - [ -0.0034996500000000, -0.0024575500000000, -0.0040078400000000 ] - [ -0.0038162500000000, -0.0024904000000000, -0.0036101400000000 ] - [ -0.0035347800000000, -0.0022655400000000, -0.0034224300000000 ] - [ -0.0036551100000000, -0.0022763100000000, -0.0034719500000000 ] - [ -0.0145350400000000, 0.0011590200000000, -0.0092511200000000 ] - [ -0.0033853200000000, -0.0023545100000000, -0.0027537800000000 ] - [ -0.0035278900000000, -0.0021748800000000, -0.0028305100000000 ] - [ -0.0034965000000000, -0.0022119400000000, -0.0028643400000000 ] - [ 0.0036766800000000, 0.0022307500000000, -0.0040070000000000 ] - [ 0.0035358400000000, 0.0022703900000000, -0.0034191300000000 ] - [ 0.0037696300000000, 0.0025456200000000, -0.0036075600000000 ] - [ 0.0035598700000000, 0.0024232500000000, -0.0034704000000000 ] - [ 0.0020167400000000, 0.0134687000000000, -0.0092520200000000 ] - [ 0.0032800300000000, 0.0022969900000000, -0.0028308800000000 ] - [ 0.0034858400000000, 0.0023106300000000, -0.0027554600000000 ] - [ 0.0034535200000000, 0.0023041100000000, -0.0028642900000000 ] - [ -0.0030498000000000, -0.0045069900000000, -0.0040750400000000 ] - [ -0.0022953600000000, -0.0035188300000000, -0.0031671500000000 ] - [ -0.0031893200000000, -0.0019120300000000, -0.0040726700000000 ] - [ -0.0020120900000000, -0.0029327900000000, -0.0031695100000000 ] - [ -0.0019855300000000, -0.0033618500000000, -0.0037654100000000 ] - [ -0.0024318000000000, -0.0035110800000000, -0.0034150000000000 ] - [ -0.0022373600000000, -0.0042147100000000, -0.0037606000000000 ] - [ -0.0024490700000000, -0.0038334900000000, -0.0034189300000000 ] - [ 0.0039794700000000, 0.0046843000000000, -0.0040228100000000 ] - [ 0.0002805400000000, 0.0042665900000000, -0.0040180100000000 ] - [ 0.0023209700000000, 0.0035436900000000, -0.0032074800000000 ] - [ 0.0018088200000000, 0.0031535800000000, -0.0032049400000000 ] - [ 0.0021234000000000, 0.0031870600000000, -0.0037232600000000 ] - [ 0.0029187300000000, 0.0035872200000000, -0.0037258400000000 ] - [ 0.0022884700000000, 0.0037294700000000, -0.0034473200000000 ] - [ 0.0025812900000000, 0.0037020600000000, -0.0034470400000000 ] - [ -0.0001846000000000, 0.0006903700000000, 0.0078600300000000 ] - [ -0.0024032700000000, 0.0035315500000000, 0.0035991900000000 ] - [ -0.0023315600000000, 0.0038615700000000, 0.0036953200000000 ] - [ -0.0024700700000000, 0.0037717900000000, 0.0036230100000000 ] - [ -0.0021884600000000, 0.0033585800000000, 0.0025877700000000 ] - [ -0.0022800000000000, 0.0034193400000000, 0.0028684500000000 ] - [ -0.0022299600000000, 0.0035167500000000, 0.0028817300000000 ] - [ -0.0022951600000000, 0.0035360700000000, 0.0028891800000000 ] - [ -0.0049421300000000, 0.0036266000000000, 0.0018448800000000 ] - [ -0.0032691400000000, 0.0023406600000000, 0.0026924900000000 ] - [ -0.0035070700000000, 0.0021722300000000, 0.0028644600000000 ] - [ -0.0035108700000000, 0.0023050600000000, 0.0031834200000000 ] - [ -0.0015887500000000, 0.0005925900000000, 0.0018566000000000 ] - [ -0.0040604600000000, 0.0018598800000000, 0.0028622400000000 ] - [ -0.0029406900000000, 0.0031588100000000, 0.0026913600000000 ] - [ -0.0038347100000000, 0.0025493100000000, 0.0031853200000000 ] - [ 0.0036543100000000, -0.0023908400000000, 0.0032562000000000 ] - [ 0.0034280100000000, -0.0023547300000000, 0.0030531500000000 ] - [ 0.0036911100000000, -0.0021726200000000, 0.0030154500000000 ] - [ 0.0029866000000000, -0.0019336300000000, 0.0027910100000000 ] - [ 0.0031378800000000, -0.0018267000000000, 0.0027900300000000 ] - [ 0.0039140200000000, -0.0022085400000000, 0.0030495400000000 ] - [ 0.0034037700000000, -0.0026197500000000, 0.0030175300000000 ] - [ 0.0039153900000000, -0.0026109100000000, 0.0032576100000000 ]