# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33d42244-8bd5-46f1-8d21-790fd58846e4/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 NaGa3Te5 / R32 (155) / materials id 29462](https://mdr.nims.go.jp/datasets/7b11dfee-9e3a-4b69-a7a1-ee894d19b833) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R32" number: 155 Hall_symbol: "R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.262724236666673, 4.193135793333329, 5.867801976666660 ] # a - [ -7.262724233333326, 4.193135793333329, 5.867801976666660 ] # b - [ -0.000000003333326, -8.386271586666670, 5.867801976666660 ] # c points: - symbol: Na # 1 coordinates: [ 0.743361750000000, 0.000000000000002, 0.256638260000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.256638250000000, 0.743361740000001, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.256638260000002, 0.743361750000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 22.989769 - symbol: Ga # 5 coordinates: [ 0.161729600000000, 0.122885560000001, 0.424693530000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.424693530000000, 0.161729600000001, 0.122885560000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.122885560000000, 0.424693530000000, 0.161729600000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.838270400000000, 0.575306470000002, 0.877114440000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.877114440000000, 0.838270400000002, 0.575306470000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.575306470000000, 0.877114440000002, 0.838270400000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.253707910000000, 0.832334740000002, 0.658149430000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.658149430000000, 0.253707910000002, 0.832334740000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.832334740000000, 0.658149430000002, 0.253707910000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.746292090000000, 0.341850570000001, 0.167665260000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.167665260000000, 0.746292090000001, 0.341850570000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.341850570000000, 0.167665260000001, 0.746292090000000 ] mass: 69.723000 - symbol: Te # 17 coordinates: [ 0.829814020000000, 0.170185970000001, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.170185970000000, 0.000000000000001, 0.829814020000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.833131270000000, 0.833131270000003, 0.833131270000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.166868730000000, 0.166868730000001, 0.166868730000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.000000000000000, 0.829814030000002, 0.170185980000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.079887200000000, 0.500000000000001, 0.920112800000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.920112800000000, 0.079887200000001, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.500000000000000, 0.920112800000002, 0.079887200000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.248969250000000, 0.320017110000001, 0.566058030000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.566058030000000, 0.248969250000001, 0.320017110000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.320017110000000, 0.566058030000001, 0.248969250000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.751030750000000, 0.433941970000002, 0.679982890000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.679982890000000, 0.751030750000002, 0.433941970000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.433941970000000, 0.679982890000002, 0.751030750000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.332881730000000, 0.930854550000002, 0.429714280000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.429714280000000, 0.332881720000002, 0.930854560000000 ] mass: 127.600000 - symbol: Te # 33 coordinates: [ 0.930854560000000, 0.429714270000002, 0.332881730000000 ] mass: 127.600000 - symbol: Te # 34 coordinates: [ 0.667118270000000, 0.570285730000001, 0.069145440000000 ] mass: 127.600000 - symbol: Te # 35 coordinates: [ 0.069145440000000, 0.667118280000001, 0.570285720000000 ] mass: 127.600000 - symbol: Te # 36 coordinates: [ 0.570285720000000, 0.069145450000001, 0.667118270000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.068844690204598, 0.039747500383104, 0.056807188562060 ] # a* - [ -0.068844690204598, 0.039747500437833, 0.056807188562060 ] # b* - [ 0.000000000000000, -0.079495000820937, 0.056807188562060 ] # c*unit_cell: lattice: - [ 14.525448470000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.262724230000000, 12.579407379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.603405930000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.076695080000000, 0.410028410000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.923304920000000, 0.333333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.923304920000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.743361740000000, 0.743361740000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.589971590000000, 0.666666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.256638260000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.410028410000000, 0.076695080000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.256638260000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.666666670000000, 0.589971590000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 4 - symbol: Ga # 13 coordinates: [ 0.925293370000000, 0.811742700000000, 0.236436230000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.188257300000000, 0.113550670000000, 0.236436230000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.886449330000000, 0.074706630000000, 0.236436230000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.074706630000000, 0.886449330000000, 0.763563770000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.113550670000000, 0.188257300000000, 0.763563770000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.811742700000000, 0.925293370000000, 0.763563770000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.672310550000000, 0.923247930000000, 0.581397360000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.076752070000000, 0.749062620000000, 0.581397360000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.250937380000000, 0.327689450000000, 0.581397360000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.327689450000000, 0.250937380000000, 0.418602640000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.749062620000000, 0.076752070000000, 0.418602640000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.923247930000000, 0.672310550000000, 0.418602640000000 ] mass: 69.723000 reduced_to: 24 - symbol: Ga # 25 coordinates: [ 0.591960030000000, 0.145076030000000, 0.569769570000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 26 coordinates: [ 0.854923970000000, 0.446884000000000, 0.569769570000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 27 coordinates: [ 0.553116000000000, 0.408039970000000, 0.569769570000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 28 coordinates: [ 0.741373300000000, 0.219782670000000, 0.096897100000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 29 coordinates: [ 0.780217330000000, 0.521590630000000, 0.096897100000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 30 coordinates: [ 0.478409370000000, 0.258626700000000, 0.096897100000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 31 coordinates: [ 0.338977210000000, 0.256581260000000, 0.914730690000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 32 coordinates: [ 0.743418740000000, 0.082395950000000, 0.914730690000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 33 coordinates: [ 0.917604050000000, 0.661022790000000, 0.914730690000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 34 coordinates: [ 0.994356120000000, 0.584270720000000, 0.751935970000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 35 coordinates: [ 0.415729280000000, 0.410085400000000, 0.751935970000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 36 coordinates: [ 0.589914600000000, 0.005643880000000, 0.751935970000000 ] mass: 69.723000 reduced_to: 24 - symbol: Ga # 37 coordinates: [ 0.258626700000000, 0.478409370000000, 0.903102900000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 38 coordinates: [ 0.521590630000000, 0.780217330000000, 0.903102900000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 39 coordinates: [ 0.219782670000000, 0.741373300000000, 0.903102900000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 40 coordinates: [ 0.408039970000000, 0.553116000000000, 0.430230430000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 41 coordinates: [ 0.446884000000000, 0.854923970000000, 0.430230430000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 42 coordinates: [ 0.145076030000000, 0.591960030000000, 0.430230430000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 43 coordinates: [ 0.005643880000000, 0.589914600000000, 0.248064030000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 44 coordinates: [ 0.410085400000000, 0.415729280000000, 0.248064030000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 45 coordinates: [ 0.584270720000000, 0.994356120000000, 0.248064030000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 46 coordinates: [ 0.661022790000000, 0.917604050000000, 0.085269310000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 47 coordinates: [ 0.082395950000000, 0.743418740000000, 0.085269310000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 48 coordinates: [ 0.256581260000000, 0.338977210000000, 0.085269310000000 ] mass: 69.723000 reduced_to: 24 - symbol: Te # 49 coordinates: [ 0.496480690000000, 0.333333330000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.836852640000000, 0.503519310000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833131270000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166868730000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.333333330000000, 0.496480690000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.579887200000000, 0.579887200000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.420112800000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.000000000000000, 0.420112800000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.870621120000000, 0.812290100000000, 0.378348130000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.187709900000000, 0.058331020000000, 0.378348130000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.941668980000000, 0.129378880000000, 0.378348130000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 60 coordinates: [ 0.129378880000000, 0.941668980000000, 0.621651870000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 61 coordinates: [ 0.058331020000000, 0.187709900000000, 0.621651870000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.812290100000000, 0.870621120000000, 0.621651870000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 63 coordinates: [ 0.768398210000000, 0.134769240000000, 0.564483520000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 64 coordinates: [ 0.865230760000000, 0.633628960000000, 0.564483520000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.366371040000000, 0.231601790000000, 0.564483520000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.231601790000000, 0.366371040000000, 0.435516480000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 67 coordinates: [ 0.633628960000000, 0.865230760000000, 0.435516480000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.134769240000000, 0.768398210000000, 0.435516480000000 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 69 coordinates: [ 0.163147360000000, 0.666666670000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 70 coordinates: [ 0.503519310000000, 0.836852640000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166464610000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 72 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500202060000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.829814020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 74 coordinates: [ 0.246553870000000, 0.913220530000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 75 coordinates: [ 0.086779470000000, 0.333333330000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 76 coordinates: [ 0.666666670000000, 0.753446130000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 77 coordinates: [ 0.537287780000000, 0.145623430000000, 0.711681470000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 78 coordinates: [ 0.854376570000000, 0.391664360000000, 0.711681470000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 79 coordinates: [ 0.608335640000000, 0.462712220000000, 0.711681470000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 80 coordinates: [ 0.796045550000000, 0.275002310000000, 0.954985200000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 81 coordinates: [ 0.724997690000000, 0.521043240000000, 0.954985200000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 82 coordinates: [ 0.478956760000000, 0.203954450000000, 0.954985200000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 83 coordinates: [ 0.435064870000000, 0.468102580000000, 0.897816850000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 84 coordinates: [ 0.531897420000000, 0.966962300000000, 0.897816850000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 85 coordinates: [ 0.033037700000000, 0.564935130000000, 0.897816850000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 86 coordinates: [ 0.898268460000000, 0.699704370000000, 0.768849810000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 87 coordinates: [ 0.300295630000000, 0.198564090000000, 0.768849810000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 88 coordinates: [ 0.801435910000000, 0.101731540000000, 0.768849810000000 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 89 coordinates: [ 0.829814020000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 90 coordinates: [ 0.170185980000000, 0.170185980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 91 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499797940000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 92 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833535390000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 93 coordinates: [ 0.666666670000000, 0.163147360000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 94 coordinates: [ 0.913220530000000, 0.246553870000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 95 coordinates: [ 0.753446130000000, 0.666666670000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 96 coordinates: [ 0.333333330000000, 0.086779470000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 97 coordinates: [ 0.203954450000000, 0.478956760000000, 0.045014800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 98 coordinates: [ 0.521043240000000, 0.724997690000000, 0.045014800000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 99 coordinates: [ 0.275002310000000, 0.796045550000000, 0.045014800000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 100 coordinates: [ 0.462712220000000, 0.608335640000000, 0.288318530000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 101 coordinates: [ 0.391664360000000, 0.854376570000000, 0.288318530000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 102 coordinates: [ 0.145623430000000, 0.537287780000000, 0.288318530000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 103 coordinates: [ 0.101731540000000, 0.801435910000000, 0.231150190000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 104 coordinates: [ 0.198564090000000, 0.300295630000000, 0.231150190000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 105 coordinates: [ 0.699704370000000, 0.898268460000000, 0.231150190000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 106 coordinates: [ 0.564935130000000, 0.033037700000000, 0.102183150000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 107 coordinates: [ 0.966962300000000, 0.531897420000000, 0.102183150000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 108 coordinates: [ 0.468102580000000, 0.435064870000000, 0.102183150000000 ] mass: 127.600000 reduced_to: 68supercell: lattice: - [ 14.525448470000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.262724230000000, 12.579407379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.603405930000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.076695080000000, 0.410028410000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.923304920000000, 0.333333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.923304920000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.743361740000000, 0.743361740000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.589971590000000, 0.666666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.256638260000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.410028410000000, 0.076695080000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.256638260000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.666666670000000, 0.589971590000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 4 - symbol: Ga # 13 coordinates: [ 0.925293370000000, 0.811742700000000, 0.236436230000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.188257300000000, 0.113550670000000, 0.236436230000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.886449330000000, 0.074706630000000, 0.236436230000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.074706630000000, 0.886449330000000, 0.763563770000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.113550670000000, 0.188257300000000, 0.763563770000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.811742700000000, 0.925293370000000, 0.763563770000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.672310550000000, 0.923247930000000, 0.581397360000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.076752070000000, 0.749062620000000, 0.581397360000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.250937380000000, 0.327689450000000, 0.581397360000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.327689450000000, 0.250937380000000, 0.418602640000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.749062620000000, 0.076752070000000, 0.418602640000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.923247930000000, 0.672310550000000, 0.418602640000000 ] mass: 69.723000 reduced_to: 24 - symbol: Ga # 25 coordinates: [ 0.591960030000000, 0.145076030000000, 0.569769570000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 26 coordinates: [ 0.854923970000000, 0.446884000000000, 0.569769570000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 27 coordinates: [ 0.553116000000000, 0.408039970000000, 0.569769570000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 28 coordinates: [ 0.741373300000000, 0.219782670000000, 0.096897100000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 29 coordinates: [ 0.780217330000000, 0.521590630000000, 0.096897100000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 30 coordinates: [ 0.478409370000000, 0.258626700000000, 0.096897100000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 31 coordinates: [ 0.338977210000000, 0.256581260000000, 0.914730690000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 32 coordinates: [ 0.743418740000000, 0.082395950000000, 0.914730690000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 33 coordinates: [ 0.917604050000000, 0.661022790000000, 0.914730690000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 34 coordinates: [ 0.994356120000000, 0.584270720000000, 0.751935970000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 35 coordinates: [ 0.415729280000000, 0.410085400000000, 0.751935970000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 36 coordinates: [ 0.589914600000000, 0.005643880000000, 0.751935970000000 ] mass: 69.723000 reduced_to: 24 - symbol: Ga # 37 coordinates: [ 0.258626700000000, 0.478409370000000, 0.903102900000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 38 coordinates: [ 0.521590630000000, 0.780217330000000, 0.903102900000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 39 coordinates: [ 0.219782670000000, 0.741373300000000, 0.903102900000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 40 coordinates: [ 0.408039970000000, 0.553116000000000, 0.430230430000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 41 coordinates: [ 0.446884000000000, 0.854923970000000, 0.430230430000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 42 coordinates: [ 0.145076030000000, 0.591960030000000, 0.430230430000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 43 coordinates: [ 0.005643880000000, 0.589914600000000, 0.248064030000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 44 coordinates: [ 0.410085400000000, 0.415729280000000, 0.248064030000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 45 coordinates: [ 0.584270720000000, 0.994356120000000, 0.248064030000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 46 coordinates: [ 0.661022790000000, 0.917604050000000, 0.085269310000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 47 coordinates: [ 0.082395950000000, 0.743418740000000, 0.085269310000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 48 coordinates: [ 0.256581260000000, 0.338977210000000, 0.085269310000000 ] mass: 69.723000 reduced_to: 24 - symbol: Te # 49 coordinates: [ 0.496480690000000, 0.333333330000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.836852640000000, 0.503519310000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833131270000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166868730000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.333333330000000, 0.496480690000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.579887200000000, 0.579887200000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.420112800000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.000000000000000, 0.420112800000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.870621120000000, 0.812290100000000, 0.378348130000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.187709900000000, 0.058331020000000, 0.378348130000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.941668980000000, 0.129378880000000, 0.378348130000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 60 coordinates: [ 0.129378880000000, 0.941668980000000, 0.621651870000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 61 coordinates: [ 0.058331020000000, 0.187709900000000, 0.621651870000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.812290100000000, 0.870621120000000, 0.621651870000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 63 coordinates: [ 0.768398210000000, 0.134769240000000, 0.564483520000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 64 coordinates: [ 0.865230760000000, 0.633628960000000, 0.564483520000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.366371040000000, 0.231601790000000, 0.564483520000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.231601790000000, 0.366371040000000, 0.435516480000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 67 coordinates: [ 0.633628960000000, 0.865230760000000, 0.435516480000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.134769240000000, 0.768398210000000, 0.435516480000000 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 69 coordinates: [ 0.163147360000000, 0.666666670000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 70 coordinates: [ 0.503519310000000, 0.836852640000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166464610000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 72 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500202060000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.829814020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 74 coordinates: [ 0.246553870000000, 0.913220530000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 75 coordinates: [ 0.086779470000000, 0.333333330000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 76 coordinates: [ 0.666666670000000, 0.753446130000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 77 coordinates: [ 0.537287780000000, 0.145623430000000, 0.711681470000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 78 coordinates: [ 0.854376570000000, 0.391664360000000, 0.711681470000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 79 coordinates: [ 0.608335640000000, 0.462712220000000, 0.711681470000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 80 coordinates: [ 0.796045550000000, 0.275002310000000, 0.954985200000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 81 coordinates: [ 0.724997690000000, 0.521043240000000, 0.954985200000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 82 coordinates: [ 0.478956760000000, 0.203954450000000, 0.954985200000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 83 coordinates: [ 0.435064870000000, 0.468102580000000, 0.897816850000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 84 coordinates: [ 0.531897420000000, 0.966962300000000, 0.897816850000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 85 coordinates: [ 0.033037700000000, 0.564935130000000, 0.897816850000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 86 coordinates: [ 0.898268460000000, 0.699704370000000, 0.768849810000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 87 coordinates: [ 0.300295630000000, 0.198564090000000, 0.768849810000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 88 coordinates: [ 0.801435910000000, 0.101731540000000, 0.768849810000000 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 89 coordinates: [ 0.829814020000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 90 coordinates: [ 0.170185980000000, 0.170185980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 91 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499797940000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 92 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833535390000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 93 coordinates: [ 0.666666670000000, 0.163147360000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 94 coordinates: [ 0.913220530000000, 0.246553870000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 95 coordinates: [ 0.753446130000000, 0.666666670000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 96 coordinates: [ 0.333333330000000, 0.086779470000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 97 coordinates: [ 0.203954450000000, 0.478956760000000, 0.045014800000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 98 coordinates: [ 0.521043240000000, 0.724997690000000, 0.045014800000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 99 coordinates: [ 0.275002310000000, 0.796045550000000, 0.045014800000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 100 coordinates: [ 0.462712220000000, 0.608335640000000, 0.288318530000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 101 coordinates: [ 0.391664360000000, 0.854376570000000, 0.288318530000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 102 coordinates: [ 0.145623430000000, 0.537287780000000, 0.288318530000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 103 coordinates: [ 0.101731540000000, 0.801435910000000, 0.231150190000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 104 coordinates: [ 0.198564090000000, 0.300295630000000, 0.231150190000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 105 coordinates: [ 0.699704370000000, 0.898268460000000, 0.231150190000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 106 coordinates: [ 0.564935130000000, 0.033037700000000, 0.102183150000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 107 coordinates: [ 0.966962300000000, 0.531897420000000, 0.102183150000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 108 coordinates: [ 0.468102580000000, 0.435064870000000, 0.102183150000000 ] mass: 127.600000 reduced_to: 68displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0174514000000000, 0.0036149400000000, -0.0010240600000000 ] - [ 0.0001710600000000, 0.0000872600000000, 0.0001002300000000 ] - [ -0.0001102500000000, -0.0000587900000000, 0.0000579000000000 ] - [ 0.0000231700000000, -0.0002037700000000, -0.0001753800000000 ] - [ -0.0000282800000000, -0.0001263800000000, 0.0000069700000000 ] - [ 0.0003995800000000, 0.0003248700000000, 0.0000752200000000 ] - [ -0.0001456600000000, 0.0000501300000000, 0.0001679200000000 ] - [ 0.0003161700000000, 0.0001297400000000, -0.0002795400000000 ] - [ -0.0000449900000000, -0.0001568100000000, -0.0000530500000000 ] - [ 0.0001297700000000, -0.0000644200000000, -0.0000060100000000 ] - [ -0.0000170400000000, 0.0001403600000000, -0.0001057200000000 ] - [ -0.0000705200000000, -0.0000011200000000, 0.0000831700000000 ] - [ 0.0000019200000000, 0.0004243900000000, 0.0000124500000000 ] - [ -0.0004126700000000, -0.0002509900000000, -0.0000894400000000 ] - [ 0.0004226100000000, -0.0002180100000000, -0.0000431400000000 ] - [ -0.0004209200000000, -0.0000723800000000, 0.0000344500000000 ] - [ 0.0005374600000000, -0.0013930300000000, 0.0010633600000000 ] - [ 0.0001899400000000, 0.0002974500000000, 0.0000541200000000 ] - [ -0.0001611600000000, 0.0001294100000000, 0.0002096600000000 ] - [ 0.0004690700000000, -0.0004282300000000, 0.0003295500000000 ] - [ 0.0021893200000000, -0.0013706600000000, -0.0017499500000000 ] - [ 0.0002094500000000, -0.0000649200000000, -0.0005228200000000 ] - [ -0.0001329100000000, 0.0001660700000000, -0.0001196700000000 ] - [ -0.0000321600000000, -0.0001692700000000, -0.0000694600000000 ] - [ 0.0001632600000000, 0.0005572900000000, 0.0000061500000000 ] - [ 0.0010887200000000, -0.0005873900000000, 0.0019961300000000 ] - [ 0.0008088600000000, -0.0003023000000000, -0.0002363300000000 ] - [ -0.0003463500000000, 0.0001985600000000, -0.0001369900000000 ] - [ 0.0000442100000000, -0.0004205000000000, -0.0001510800000000 ] - [ 0.0004268800000000, 0.0002636600000000, -0.0000462300000000 ] - [ -0.0000425500000000, -0.0001431400000000, 0.0006892800000000 ] - [ 0.0001539100000000, -0.0000375500000000, 0.0004192900000000 ] - [ 0.0000699800000000, 0.0001052100000000, 0.0002764800000000 ] - [ 0.0009007300000000, -0.0026405800000000, -0.0014799000000000 ] - [ 0.0011064800000000, -0.0007231100000000, 0.0011026500000000 ] - [ -0.0000479400000000, -0.0000836400000000, -0.0000635600000000 ] - [ 0.0002114700000000, 0.0006548000000000, 0.0005903600000000 ] - [ -0.0002640400000000, -0.0000952300000000, 0.0001272300000000 ] - [ -0.0000009800000000, -0.0003753200000000, 0.0001865400000000 ] - [ -0.0004403100000000, 0.0004515900000000, -0.0001100500000000 ] - [ 0.0001151000000000, -0.0003208000000000, -0.0000281700000000 ] - [ -0.0002262500000000, -0.0004906000000000, 0.0002061100000000 ] - [ -0.0000605700000000, -0.0002067600000000, 0.0001268000000000 ] - [ 0.0001555900000000, -0.0000269600000000, 0.0000965800000000 ] - [ -0.0000463800000000, 0.0001788300000000, 0.0001175400000000 ] - [ 0.0001232800000000, 0.0000990300000000, -0.0004379700000000 ] - [ -0.0001199900000000, 0.0000642400000000, -0.0004793100000000 ] - [ 0.0000085300000000, -0.0000890000000000, -0.0004572100000000 ] - [ -0.0002200600000000, 0.0000481200000000, 0.0000429000000000 ] - [ 0.0000530100000000, 0.0002138000000000, -0.0000148400000000 ] - [ -0.0000147200000000, 0.0002845200000000, -0.0006432400000000 ] - [ 0.0000099900000000, 0.0000430000000000, 0.0005127100000000 ] - [ 0.0039863800000000, 0.0025169300000000, -0.0007012600000000 ] - [ -0.0000453100000000, 0.0001406100000000, 0.0002200500000000 ] - [ -0.0002209200000000, -0.0000385500000000, 0.0000102300000000 ] - [ 0.0013598800000000, 0.0001447800000000, 0.0029215400000000 ] - [ -0.0000076500000000, 0.0001273800000000, -0.0005248400000000 ] - [ -0.0000651400000000, 0.0000054300000000, -0.0003703900000000 ] - [ 0.0000846200000000, -0.0000770100000000, -0.0004616600000000 ] - [ -0.0000892600000000, 0.0001958900000000, 0.0004826700000000 ] - [ 0.0007859800000000, -0.0025789200000000, -0.0003280600000000 ] - [ 0.0001928900000000, 0.0001135200000000, 0.0004294100000000 ] - [ 0.0002594700000000, 0.0001160600000000, -0.0000988900000000 ] - [ -0.0002910000000000, 0.0003186900000000, -0.0004133000000000 ] - [ -0.0004000800000000, -0.0000603300000000, 0.0001670900000000 ] - [ -0.0004190100000000, -0.0001941400000000, 0.0003162500000000 ] - [ 0.0002169000000000, -0.0002298700000000, 0.0000593200000000 ] - [ -0.0000217800000000, 0.0004288900000000, 0.0000431600000000 ] - [ -0.0003713900000000, -0.0000683300000000, 0.0000019700000000 ] - [ 0.0000762000000000, 0.0001212900000000, -0.0000912000000000 ] - [ -0.0000388100000000, -0.0000255100000000, -0.0005325800000000 ] - [ -0.0003451100000000, -0.0000791300000000, 0.0003379700000000 ] - [ 0.0000910800000000, -0.0001613400000000, 0.0000432500000000 ] - [ 0.0001245800000000, 0.0002731900000000, 0.0000575300000000 ] - [ -0.0002236300000000, -0.0003354300000000, 0.0012628400000000 ] - [ 0.0001026600000000, -0.0002833400000000, 0.0000368500000000 ] - [ -0.0000177300000000, -0.0000819400000000, -0.0004545300000000 ] - [ 0.0064629700000000, 0.0014224800000000, -0.0023727800000000 ] - [ -0.0006701100000000, -0.0000486100000000, -0.0004952800000000 ] - [ -0.0000564800000000, 0.0000129300000000, 0.0004616900000000 ] - [ -0.0000184700000000, -0.0000831100000000, 0.0005166800000000 ] - [ 0.0000009600000000, 0.0000595700000000, 0.0003667700000000 ] - [ 0.0001775900000000, 0.0002055400000000, -0.0003284900000000 ] - [ -0.0002938100000000, 0.0000595900000000, -0.0000928800000000 ] - [ 0.0000491200000000, -0.0000003800000000, -0.0000086000000000 ] - [ -0.0002844700000000, 0.0003222900000000, 0.0002855600000000 ] - [ 0.0001147400000000, 0.0000429800000000, -0.0001410800000000 ] - [ 0.0000108700000000, 0.0003590800000000, 0.0000315600000000 ] - [ -0.0001977600000000, -0.0000237100000000, 0.0000009700000000 ] - [ 0.0000575400000000, 0.0001836400000000, -0.0000334200000000 ] - [ 0.0000871400000000, 0.0000585100000000, -0.0006767400000000 ] - [ -0.0000376600000000, -0.0000567900000000, 0.0005635900000000 ] - [ 0.0001088100000000, -0.0002058200000000, -0.0000276300000000 ] - [ 0.0001285200000000, 0.0001664700000000, 0.0000206800000000 ] - [ -0.0002218200000000, 0.0000081800000000, -0.0000197900000000 ] - [ 0.0000940300000000, -0.0001755800000000, -0.0000089100000000 ] - [ -0.0000203500000000, 0.0000213500000000, -0.0005706900000000 ] - [ -0.0000823800000000, -0.0000776900000000, -0.0004724900000000 ] - [ 0.0001659300000000, 0.0000039000000000, -0.0004287600000000 ] - [ -0.0000519100000000, -0.0000234200000000, 0.0004991800000000 ] - [ -0.0000165900000000, -0.0001257600000000, 0.0004495000000000 ] - [ 0.0002217900000000, 0.0002132100000000, 0.0000503600000000 ] - [ 0.0002255200000000, 0.0001406800000000, -0.0001508300000000 ] - [ -0.0002887500000000, 0.0001233500000000, -0.0001130500000000 ] - [ -0.0000147300000000, -0.0002884500000000, -0.0001490900000000 ] - [ -0.0002320300000000, -0.0001644500000000, 0.0000912400000000 ] - [ 0.0002079400000000, -0.0000989000000000, 0.0001163400000000 ] - [ 0.0000086500000000, 0.0002745100000000, 0.0000543200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0174092300000000, -0.0038807500000000, 0.0011275100000000 ] - [ 0.0001162500000000, -0.0001183900000000, -0.0002195500000000 ] - [ -0.0000629600000000, 0.0002926800000000, 0.0000626700000000 ] - [ -0.0000268100000000, 0.0001970100000000, 0.0001760500000000 ] - [ -0.0000987900000000, -0.0000946000000000, -0.0000073800000000 ] - [ -0.0001100000000000, -0.0003465400000000, 0.0000505200000000 ] - [ 0.0000030300000000, 0.0001421000000000, -0.0001718700000000 ] - [ -0.0003205800000000, -0.0001344500000000, 0.0002005200000000 ] - [ -0.0001150500000000, -0.0001132000000000, -0.0000723100000000 ] - [ 0.0001055800000000, 0.0000399100000000, 0.0000085500000000 ] - [ -0.0001484400000000, 0.0000995100000000, -0.0000207400000000 ] - [ 0.0000671600000000, -0.0000054600000000, -0.0000077500000000 ] - [ 0.0000198500000000, 0.0004941400000000, -0.0001000000000000 ] - [ -0.0003707100000000, -0.0001852700000000, -0.0000015200000000 ] - [ 0.0003619900000000, -0.0002272400000000, -0.0000569400000000 ] - [ -0.0003556700000000, 0.0005291200000000, 0.0000591000000000 ] - [ -0.0005208500000000, 0.0004953200000000, -0.0009694300000000 ] - [ 0.0006012600000000, 0.0001812500000000, 0.0000339100000000 ] - [ -0.0000024200000000, -0.0003563200000000, 0.0003517400000000 ] - [ -0.0001772900000000, 0.0004206800000000, 0.0002477500000000 ] - [ -0.0022618100000000, 0.0015971300000000, 0.0022833000000000 ] - [ 0.0000444500000000, 0.0001058400000000, -0.0000312300000000 ] - [ -0.0000207100000000, 0.0000787400000000, -0.0004501800000000 ] - [ -0.0000832100000000, -0.0000873400000000, -0.0004953100000000 ] - [ -0.0000290400000000, 0.0003339600000000, 0.0000136300000000 ] - [ -0.0019097900000000, 0.0002621400000000, -0.0019964100000000 ] - [ -0.0001070500000000, -0.0002207200000000, 0.0002475500000000 ] - [ -0.0004636100000000, 0.0002016600000000, -0.0000661300000000 ] - [ 0.0000375900000000, -0.0004783100000000, -0.0000575100000000 ] - [ 0.0003278100000000, 0.0002740100000000, -0.0001682600000000 ] - [ -0.0001624100000000, -0.0000423700000000, 0.0002633600000000 ] - [ 0.0001077400000000, -0.0000332800000000, 0.0005323000000000 ] - [ -0.0001070400000000, 0.0001562900000000, 0.0006642300000000 ] - [ -0.0006201800000000, 0.0027296200000000, 0.0013593900000000 ] - [ -0.0012839100000000, 0.0009698900000000, -0.0012349900000000 ] - [ -0.0000614300000000, -0.0002113500000000, -0.0000701500000000 ] - [ -0.0001276600000000, 0.0002616800000000, -0.0003713700000000 ] - [ -0.0005533800000000, -0.0002831300000000, 0.0000816700000000 ] - [ 0.0007557800000000, -0.0001259800000000, 0.0000179200000000 ] - [ -0.0003632300000000, -0.0001065600000000, 0.0000983400000000 ] - [ 0.0000067000000000, -0.0005428400000000, 0.0000096000000000 ] - [ 0.0009314100000000, 0.0010488600000000, -0.0002238300000000 ] - [ -0.0001405500000000, -0.0000369900000000, 0.0000045300000000 ] - [ 0.0001537900000000, -0.0000051800000000, 0.0000443400000000 ] - [ -0.0000381600000000, 0.0000985800000000, 0.0000071600000000 ] - [ 0.0001173800000000, -0.0000043200000000, -0.0005009300000000 ] - [ -0.0000781200000000, 0.0001255100000000, -0.0004687300000000 ] - [ -0.0000589500000000, -0.0001795200000000, -0.0004911800000000 ] - [ -0.0001794400000000, -0.0000295600000000, -0.0000376300000000 ] - [ 0.0001489000000000, 0.0001298600000000, 0.0000276500000000 ] - [ 0.0000239600000000, -0.0002927700000000, -0.0003942200000000 ] - [ -0.0000236000000000, -0.0000460900000000, 0.0005237400000000 ] - [ -0.0035918600000000, -0.0027801600000000, 0.0006941600000000 ] - [ 0.0002473800000000, 0.0002176500000000, -0.0002238900000000 ] - [ -0.0001901100000000, 0.0000388300000000, -0.0000167500000000 ] - [ -0.0011471100000000, -0.0005007900000000, -0.0029423700000000 ] - [ 0.0000238900000000, 0.0000406100000000, -0.0003561900000000 ] - [ -0.0000775900000000, -0.0000956000000000, -0.0005153300000000 ] - [ 0.0000461500000000, -0.0000103700000000, -0.0004191900000000 ] - [ -0.0000556100000000, -0.0001244300000000, 0.0003993900000000 ] - [ -0.0007859000000000, 0.0023800200000000, 0.0012060500000000 ] - [ -0.0000549400000000, -0.0000169500000000, 0.0004521800000000 ] - [ 0.0001962900000000, 0.0001471800000000, -0.0001378500000000 ] - [ -0.0001736200000000, -0.0000522700000000, 0.0001789300000000 ] - [ 0.0003657300000000, -0.0004800200000000, -0.0004025100000000 ] - [ -0.0000374200000000, -0.0000997900000000, -0.0000752200000000 ] - [ 0.0002464200000000, -0.0000404300000000, 0.0001758500000000 ] - [ 0.0000200200000000, 0.0001008800000000, 0.0001948200000000 ] - [ -0.0000265900000000, 0.0000671700000000, -0.0000294500000000 ] - [ 0.0001157400000000, 0.0002268200000000, 0.0000782700000000 ] - [ 0.0000465000000000, 0.0000167900000000, -0.0005322500000000 ] - [ 0.0003365600000000, 0.0000792400000000, 0.0007279000000000 ] - [ 0.0001217600000000, -0.0001855400000000, -0.0000392100000000 ] - [ 0.0000855800000000, 0.0000983100000000, -0.0000575300000000 ] - [ -0.0002122200000000, 0.0003399500000000, -0.0012784300000000 ] - [ 0.0001048200000000, -0.0000814200000000, -0.0000253900000000 ] - [ 0.0000295400000000, 0.0002422300000000, -0.0004083100000000 ] - [ -0.0068885600000000, -0.0015422200000000, 0.0015877100000000 ] - [ 0.0008094300000000, -0.0000308700000000, -0.0003689800000000 ] - [ -0.0000866500000000, 0.0000591700000000, 0.0004085600000000 ] - [ 0.0000163100000000, -0.0000809700000000, 0.0003576500000000 ] - [ 0.0001266000000000, 0.0000377800000000, 0.0004962500000000 ] - [ 0.0002828400000000, 0.0000600100000000, 0.0001230700000000 ] - [ -0.0001798700000000, 0.0001991600000000, -0.0001148400000000 ] - [ -0.0000690900000000, -0.0005510500000000, -0.0001993400000000 ] - [ -0.0001700400000000, -0.0006173700000000, -0.0000287900000000 ] - [ 0.0003451200000000, -0.0003157700000000, 0.0004028200000000 ] - [ -0.0000125200000000, 0.0001666700000000, 0.0002256800000000 ] - [ -0.0002116700000000, 0.0000346300000000, -0.0000062400000000 ] - [ 0.0001539200000000, 0.0001694400000000, 0.0000292000000000 ] - [ -0.0000780400000000, -0.0000668600000000, -0.0003876100000000 ] - [ 0.0000294700000000, 0.0000591800000000, 0.0004977800000000 ] - [ 0.0001007600000000, -0.0001358900000000, 0.0000496200000000 ] - [ 0.0000785300000000, 0.0002044400000000, -0.0000266600000000 ] - [ -0.0001989600000000, -0.0000107700000000, 0.0000094100000000 ] - [ 0.0001231300000000, -0.0001899600000000, 0.0000084400000000 ] - [ 0.0000366900000000, 0.0001457900000000, -0.0002912500000000 ] - [ -0.0000585100000000, -0.0000059900000000, -0.0004000300000000 ] - [ -0.0000321900000000, -0.0000906200000000, -0.0004376500000000 ] - [ -0.0000843300000000, 0.0000999900000000, 0.0003665900000000 ] - [ 0.0000061400000000, -0.0000364300000000, 0.0004229500000000 ] - [ -0.0000880700000000, -0.0001259100000000, 0.0008118500000000 ] - [ 0.0002285600000000, 0.0001182300000000, -0.0001046300000000 ] - [ -0.0001735800000000, 0.0001442200000000, -0.0001435500000000 ] - [ -0.0000134200000000, -0.0002533600000000, -0.0001093100000000 ] - [ -0.0002329600000000, -0.0001228000000000, 0.0001167700000000 ] - [ 0.0002526500000000, -0.0001848300000000, 0.0000920600000000 ] - [ -0.0000020800000000, 0.0002581100000000, 0.0001532900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011162700000000, 0.0005558800000000, -0.0171916600000000 ] - [ 0.0001317800000000, 0.0001740300000000, 0.0002809400000000 ] - [ -0.0000827800000000, 0.0000990200000000, 0.0000289800000000 ] - [ 0.0000003200000000, -0.0000167300000000, -0.0000111700000000 ] - [ -0.0000524000000000, -0.0001131800000000, 0.0000422200000000 ] - [ 0.0001568000000000, -0.0000044200000000, 0.0000308000000000 ] - [ -0.0002392600000000, 0.0000089800000000, 0.0003384500000000 ] - [ 0.0000109700000000, 0.0000021700000000, -0.0000493900000000 ] - [ -0.0000725700000000, -0.0001391100000000, -0.0000204100000000 ] - [ 0.0001508200000000, -0.0000430500000000, 0.0000102800000000 ] - [ -0.0000370100000000, 0.0001029600000000, -0.0000539600000000 ] - [ -0.0000487500000000, 0.0000237300000000, 0.0001914800000000 ] - [ 0.0000277400000000, 0.0004460000000000, 0.0000319200000000 ] - [ -0.0004125800000000, -0.0002529800000000, 0.0000649500000000 ] - [ 0.0004398600000000, -0.0002334400000000, 0.0000801100000000 ] - [ -0.0002329300000000, 0.0002739700000000, -0.0001703100000000 ] - [ 0.0009359100000000, -0.0022122300000000, -0.0015533600000000 ] - [ 0.0004381800000000, 0.0002079800000000, -0.0001810100000000 ] - [ -0.0001080700000000, 0.0000451900000000, 0.0001572800000000 ] - [ -0.0000556100000000, -0.0002232800000000, -0.0000438500000000 ] - [ -0.0014904600000000, 0.0002583000000000, 0.0003611600000000 ] - [ -0.0000702500000000, 0.0001940700000000, -0.0002854300000000 ] - [ -0.0000417400000000, 0.0001504200000000, -0.0002552200000000 ] - [ 0.0001390700000000, -0.0002659600000000, -0.0003219600000000 ] - [ 0.0000883600000000, 0.0004554800000000, -0.0002343200000000 ] - [ 0.0015711500000000, -0.0001249000000000, -0.0016054000000000 ] - [ 0.0004287100000000, -0.0004111400000000, -0.0002375000000000 ] - [ -0.0003901200000000, 0.0002054600000000, 0.0000485100000000 ] - [ 0.0000337100000000, -0.0004482300000000, 0.0000250900000000 ] - [ 0.0004416400000000, 0.0002547700000000, -0.0000107400000000 ] - [ 0.0001300500000000, -0.0002144700000000, 0.0004528800000000 ] - [ 0.0001359000000000, -0.0000586500000000, 0.0005246100000000 ] - [ -0.0002961800000000, 0.0002132000000000, 0.0004807100000000 ] - [ -0.0006927700000000, 0.0011969900000000, 0.0000003900000000 ] - [ 0.0000073300000000, 0.0004271500000000, -0.0004147300000000 ] - [ -0.0002328600000000, -0.0002052400000000, -0.0002087400000000 ] - [ 0.0007446400000000, 0.0018894000000000, 0.0009492800000000 ] - [ -0.0001824600000000, -0.0000930000000000, 0.0002761500000000 ] - [ 0.0003460800000000, -0.0000661600000000, 0.0001852400000000 ] - [ -0.0005926100000000, 0.0001453600000000, 0.0000973200000000 ] - [ 0.0000645200000000, -0.0007097300000000, 0.0001819700000000 ] - [ -0.0004901700000000, -0.0010476700000000, 0.0008445200000000 ] - [ 0.0000111200000000, -0.0002705100000000, 0.0003603100000000 ] - [ 0.0001906600000000, 0.0000267100000000, 0.0002484700000000 ] - [ -0.0001299000000000, 0.0001510100000000, 0.0002186400000000 ] - [ 0.0000762900000000, 0.0001012600000000, -0.0003295700000000 ] - [ -0.0001056300000000, 0.0000617300000000, -0.0003156300000000 ] - [ 0.0001322500000000, -0.0001554400000000, -0.0001979800000000 ] - [ -0.0001293400000000, 0.0000150500000000, -0.0000598200000000 ] - [ -0.0000994800000000, 0.0003239600000000, -0.0001839000000000 ] - [ -0.0001321600000000, 0.0001614700000000, -0.0002027100000000 ] - [ -0.0000032400000000, -0.0000057800000000, 0.0004810800000000 ] - [ 0.0000269300000000, -0.0003853000000000, 0.0001249400000000 ] - [ 0.0000873300000000, 0.0001741600000000, 0.0000968700000000 ] - [ -0.0002267600000000, 0.0000154700000000, 0.0000080400000000 ] - [ 0.0031147700000000, -0.0000223900000000, 0.0076953600000000 ] - [ -0.0000376800000000, 0.0000994900000000, -0.0004648700000000 ] - [ -0.0000217700000000, -0.0000715500000000, -0.0005381300000000 ] - [ 0.0000841400000000, -0.0000571300000000, -0.0005354800000000 ] - [ -0.0000322100000000, -0.0000202500000000, 0.0005428500000000 ] - [ -0.0007522100000000, 0.0018492500000000, 0.0015597500000000 ] - [ 0.0000423400000000, 0.0000068700000000, 0.0005726700000000 ] - [ 0.0002980400000000, 0.0001937300000000, -0.0000890200000000 ] - [ -0.0004684700000000, 0.0002709200000000, 0.0001501400000000 ] - [ 0.0000096500000000, -0.0002243600000000, -0.0000706600000000 ] - [ -0.0001122100000000, -0.0002089200000000, 0.0003125300000000 ] - [ 0.0002617300000000, -0.0000804700000000, 0.0001026100000000 ] - [ -0.0000744100000000, 0.0006263600000000, 0.0001091700000000 ] - [ -0.0000512500000000, 0.0001639100000000, 0.0001129500000000 ] - [ 0.0000578000000000, 0.0001974900000000, 0.0000746100000000 ] - [ 0.0000112100000000, -0.0000009500000000, -0.0005540700000000 ] - [ -0.0002149200000000, 0.0000367700000000, 0.0008254300000000 ] - [ 0.0001383600000000, -0.0002407800000000, -0.0000624200000000 ] - [ 0.0000966300000000, 0.0001855200000000, 0.0001005700000000 ] - [ 0.0012561900000000, -0.0027918400000000, 0.0079738800000000 ] - [ 0.0000698800000000, -0.0001597700000000, 0.0000185400000000 ] - [ 0.0000315100000000, 0.0001160900000000, -0.0003045400000000 ] - [ -0.0021142700000000, -0.0003527600000000, 0.0006654500000000 ] - [ 0.0001305900000000, -0.0000453100000000, -0.0003363300000000 ] - [ -0.0000454700000000, 0.0000193500000000, 0.0003476400000000 ] - [ 0.0000529300000000, -0.0001026400000000, 0.0003516800000000 ] - [ 0.0000195200000000, 0.0000792100000000, 0.0004135300000000 ] - [ -0.0001255300000000, 0.0000223700000000, -0.0000919800000000 ] - [ -0.0002729700000000, 0.0000695600000000, -0.0000999400000000 ] - [ 0.0001107500000000, -0.0003438100000000, 0.0001123000000000 ] - [ -0.0002616900000000, -0.0001851800000000, 0.0001600400000000 ] - [ -0.0000104800000000, -0.0000075900000000, 0.0003806000000000 ] - [ -0.0000153900000000, 0.0001730100000000, 0.0001384100000000 ] - [ -0.0001890500000000, 0.0000229000000000, -0.0000527600000000 ] - [ -0.0001259000000000, 0.0002764800000000, -0.0001915800000000 ] - [ 0.0000592300000000, 0.0002253500000000, -0.0006287700000000 ] - [ -0.0001785500000000, -0.0001607800000000, 0.0004193700000000 ] - [ 0.0000989100000000, -0.0001925500000000, -0.0000381300000000 ] - [ 0.0000842600000000, 0.0001868800000000, -0.0000742100000000 ] - [ -0.0002229100000000, -0.0000017800000000, -0.0001029300000000 ] - [ 0.0000908900000000, -0.0001578900000000, -0.0000948800000000 ] - [ -0.0000756300000000, -0.0001581600000000, -0.0009642800000000 ] - [ -0.0000776500000000, -0.0000783700000000, -0.0005205000000000 ] - [ 0.0000793400000000, -0.0000762100000000, -0.0005264400000000 ] - [ -0.0000291100000000, 0.0000350600000000, 0.0003485000000000 ] - [ 0.0000264000000000, -0.0000505800000000, 0.0003603300000000 ] - [ 0.0002251900000000, 0.0002388400000000, -0.0000949100000000 ] - [ 0.0002272800000000, 0.0001692000000000, -0.0001712500000000 ] - [ -0.0002744400000000, 0.0001769800000000, -0.0002026800000000 ] - [ -0.0000061100000000, -0.0002953200000000, -0.0001929600000000 ] - [ -0.0002117900000000, -0.0001325400000000, 0.0000197000000000 ] - [ 0.0001662100000000, -0.0001312500000000, 0.0000099500000000 ] - [ -0.0000254600000000, 0.0002488300000000, 0.0000403600000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000531800000000, -0.0001658200000000, 0.0000658100000000 ] - [ 0.0002585300000000, -0.0002532600000000, -0.0000716300000000 ] - [ 0.0002353100000000, 0.0001565300000000, 0.0000488500000000 ] - [ -0.0127302000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001360300000000, -0.0001012100000000, -0.0000456800000000 ] - [ 0.0002585300000000, 0.0002532600000000, 0.0000716300000000 ] - [ -0.0001360300000000, 0.0001012100000000, 0.0000456800000000 ] - [ 0.0000414400000000, -0.0000202200000000, -0.0000384000000000 ] - [ 0.0002353100000000, -0.0001565300000000, -0.0000488500000000 ] - [ 0.0000543400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000531800000000, 0.0001658200000000, -0.0000658100000000 ] - [ 0.0000414400000000, 0.0000202200000000, 0.0000384000000000 ] - [ -0.0000131100000000, 0.0002439500000000, 0.0002032700000000 ] - [ -0.0012374200000000, -0.0001194800000000, -0.0015089100000000 ] - [ 0.0002673400000000, 0.0004448600000000, 0.0011751500000000 ] - [ -0.0012374200000000, 0.0001194800000000, 0.0015089100000000 ] - [ -0.0000131100000000, -0.0002439500000000, -0.0002032700000000 ] - [ 0.0002673400000000, -0.0004448600000000, -0.0011751500000000 ] - [ 0.0010914400000000, -0.0001204500000000, 0.0003116900000000 ] - [ 0.0004462400000000, -0.0011396000000000, -0.0000944300000000 ] - [ -0.0004047000000000, 0.0002738400000000, 0.0007098400000000 ] - [ 0.0004462400000000, 0.0011396000000000, 0.0000944300000000 ] - [ 0.0010914400000000, 0.0001204500000000, -0.0003116900000000 ] - [ -0.0004047000000000, -0.0002738400000000, -0.0007098400000000 ] - [ 0.0005317800000000, 0.0004271500000000, 0.0000623500000000 ] - [ -0.0002931100000000, -0.0002852700000000, 0.0000259500000000 ] - [ 0.0005882400000000, -0.0000090200000000, -0.0000589700000000 ] - [ -0.0000944500000000, 0.0002562700000000, -0.0000942400000000 ] - [ -0.0000007200000000, -0.0004388800000000, -0.0000654400000000 ] - [ 0.0005124500000000, 0.0005971900000000, -0.0001577100000000 ] - [ -0.0001160400000000, -0.0000634100000000, 0.0004953000000000 ] - [ 0.0001794200000000, 0.0001003500000000, 0.0003670200000000 ] - [ -0.0000169000000000, 0.0001253000000000, 0.0006427000000000 ] - [ 0.0000520800000000, -0.0001799900000000, 0.0000003700000000 ] - [ -0.0001202000000000, 0.0002135900000000, -0.0000885600000000 ] - [ 0.0000269400000000, -0.0002318800000000, -0.0001915100000000 ] - [ -0.0000007200000000, 0.0004388800000000, 0.0000654400000000 ] - [ -0.0000944500000000, -0.0002562700000000, 0.0000942400000000 ] - [ 0.0005124500000000, -0.0005971900000000, 0.0001577100000000 ] - [ -0.0002931100000000, 0.0002852700000000, -0.0000259500000000 ] - [ 0.0005317800000000, -0.0004271500000000, -0.0000623500000000 ] - [ 0.0005882400000000, 0.0000090200000000, 0.0000589700000000 ] - [ -0.0001202000000000, -0.0002135900000000, 0.0000885600000000 ] - [ 0.0000520800000000, 0.0001799900000000, -0.0000003700000000 ] - [ 0.0000269400000000, 0.0002318800000000, 0.0001915100000000 ] - [ 0.0001794200000000, -0.0001003500000000, -0.0003670200000000 ] - [ -0.0001160400000000, 0.0000634100000000, -0.0004953000000000 ] - [ -0.0000169000000000, -0.0001253000000000, -0.0006427000000000 ] - [ -0.0003321700000000, -0.0004301300000000, 0.0000982300000000 ] - [ 0.0002503800000000, -0.0000008700000000, 0.0000088800000000 ] - [ 0.0002961000000000, 0.0000352400000000, -0.0005117000000000 ] - [ 0.0002961000000000, -0.0000352400000000, 0.0005117000000000 ] - [ 0.0002503800000000, 0.0000008700000000, -0.0000088800000000 ] - [ 0.0000566400000000, 0.0000917300000000, 0.0000016800000000 ] - [ -0.0003676900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000566400000000, -0.0000917300000000, -0.0000016800000000 ] - [ 0.0002919500000000, 0.0016137000000000, 0.0005820100000000 ] - [ 0.0042118700000000, 0.0005913400000000, -0.0032484000000000 ] - [ 0.0015114100000000, -0.0023911400000000, 0.0012316400000000 ] - [ 0.0042118700000000, -0.0005913400000000, 0.0032484000000000 ] - [ 0.0002919500000000, -0.0016137000000000, -0.0005820100000000 ] - [ 0.0015114100000000, 0.0023911400000000, -0.0012316400000000 ] - [ -0.0000937600000000, 0.0000932300000000, -0.0002115800000000 ] - [ -0.0002864800000000, 0.0003794400000000, 0.0000049800000000 ] - [ 0.0000347400000000, -0.0003825300000000, -0.0001423300000000 ] - [ -0.0002864800000000, -0.0003794400000000, -0.0000049800000000 ] - [ -0.0000937600000000, -0.0000932300000000, 0.0002115800000000 ] - [ 0.0000347400000000, 0.0003825300000000, 0.0001423300000000 ] - [ -0.0003321700000000, 0.0004301300000000, -0.0000982300000000 ] - [ -0.0001119200000000, 0.0002455800000000, 0.0000868500000000 ] - [ -0.0000766400000000, 0.0000143700000000, -0.0005272200000000 ] - [ -0.0001173600000000, 0.0000895200000000, 0.0005268000000000 ] - [ 0.0001284500000000, -0.0001592300000000, 0.0000012500000000 ] - [ -0.0001365900000000, 0.0004659800000000, -0.0005330400000000 ] - [ -0.0001930900000000, 0.0000411800000000, 0.0001017600000000 ] - [ -0.0002389000000000, -0.0002196500000000, 0.0004425200000000 ] - [ -0.0001226500000000, 0.0001011900000000, -0.0004102200000000 ] - [ -0.0000438500000000, 0.0000140800000000, -0.0004404200000000 ] - [ 0.0000318500000000, -0.0001329300000000, -0.0004819300000000 ] - [ -0.0001853400000000, 0.0000464000000000, 0.0003559300000000 ] - [ 0.0000189900000000, -0.0000611900000000, 0.0003542600000000 ] - [ 0.0000118700000000, -0.0000504100000000, 0.0006259500000000 ] - [ 0.0002503200000000, 0.0001068200000000, -0.0001182100000000 ] - [ -0.0002520700000000, 0.0001302800000000, -0.0000802700000000 ] - [ 0.0000096700000000, -0.0002348400000000, -0.0001094200000000 ] - [ -0.0002210000000000, -0.0000254200000000, -0.0001949900000000 ] - [ 0.0002733700000000, -0.0001185000000000, 0.0002270500000000 ] - [ -0.0000790600000000, 0.0002806600000000, 0.0003480600000000 ] - [ -0.0002206100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001284500000000, 0.0001592300000000, -0.0000012500000000 ] - [ -0.0001173600000000, -0.0000895200000000, -0.0005268000000000 ] - [ -0.0000766400000000, -0.0000143700000000, 0.0005272200000000 ] - [ -0.0001119200000000, -0.0002455800000000, -0.0000868500000000 ] - [ -0.0002389000000000, 0.0002196500000000, -0.0004425200000000 ] - [ -0.0001930900000000, -0.0000411800000000, -0.0001017600000000 ] - [ -0.0001365900000000, -0.0004659800000000, 0.0005330400000000 ] - [ 0.0000189900000000, 0.0000611900000000, -0.0003542600000000 ] - [ -0.0001853400000000, -0.0000464000000000, -0.0003559300000000 ] - [ 0.0000118700000000, 0.0000504100000000, -0.0006259500000000 ] - [ -0.0000438500000000, -0.0000140800000000, 0.0004404200000000 ] - [ -0.0001226500000000, -0.0001011900000000, 0.0004102200000000 ] - [ 0.0000318500000000, 0.0001329300000000, 0.0004819300000000 ] - [ 0.0002733700000000, 0.0001185000000000, -0.0002270500000000 ] - [ -0.0002210000000000, 0.0000254200000000, 0.0001949900000000 ] - [ -0.0000790600000000, -0.0002806600000000, -0.0003480600000000 ] - [ -0.0002520700000000, -0.0001302800000000, 0.0000802700000000 ] - [ 0.0002503200000000, -0.0001068200000000, 0.0001182100000000 ] - [ 0.0000096700000000, 0.0002348400000000, 0.0001094200000000 ]- atom: 4 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001032900000000, -0.0000918700000000, 0.0000597800000000 ] - [ 0.0000298500000000, 0.0002472000000000, -0.0000515000000000 ] - [ -0.0004025300000000, 0.0000947500000000, 0.0000739600000000 ] - [ 0.0125991200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000019000000000, -0.0001057900000000, 0.0000475300000000 ] - [ 0.0000298500000000, -0.0002472000000000, 0.0000515000000000 ] - [ 0.0000019000000000, 0.0001057900000000, -0.0000475300000000 ] - [ -0.0000451000000000, 0.0000207100000000, -0.0000387100000000 ] - [ -0.0004025300000000, -0.0000947500000000, -0.0000739600000000 ] - [ 0.0001822500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001032900000000, 0.0000918700000000, -0.0000597800000000 ] - [ -0.0000451000000000, -0.0000207100000000, 0.0000387100000000 ] - [ 0.0000147700000000, 0.0006748200000000, -0.0002821400000000 ] - [ 0.0004464700000000, -0.0003473100000000, 0.0014150400000000 ] - [ 0.0005421200000000, -0.0009045700000000, -0.0012647700000000 ] - [ 0.0004464700000000, 0.0003473100000000, -0.0014150400000000 ] - [ 0.0000147700000000, -0.0006748200000000, 0.0002821400000000 ] - [ 0.0005421200000000, 0.0009045700000000, 0.0012647700000000 ] - [ -0.0012157600000000, -0.0001565600000000, 0.0002898100000000 ] - [ -0.0001560700000000, 0.0011629800000000, 0.0006918100000000 ] - [ 0.0002413600000000, -0.0000412900000000, -0.0001162400000000 ] - [ -0.0001560700000000, -0.0011629800000000, -0.0006918100000000 ] - [ -0.0012157600000000, 0.0001565600000000, -0.0002898100000000 ] - [ 0.0002413600000000, 0.0000412900000000, 0.0001162400000000 ] - [ -0.0004220300000000, 0.0004659800000000, -0.0000394900000000 ] - [ -0.0005208600000000, -0.0000707400000000, -0.0000080500000000 ] - [ 0.0001391000000000, -0.0005269900000000, 0.0000784900000000 ] - [ -0.0007288400000000, 0.0001531200000000, -0.0001183500000000 ] - [ 0.0000704400000000, -0.0004877200000000, -0.0001500600000000 ] - [ 0.0002641400000000, -0.0000779800000000, -0.0000568100000000 ] - [ -0.0000476000000000, -0.0001626100000000, 0.0004944200000000 ] - [ 0.0000850900000000, -0.0001356400000000, 0.0006156400000000 ] - [ -0.0000807200000000, 0.0001250700000000, 0.0003426000000000 ] - [ 0.0002616600000000, 0.0001789200000000, -0.0001702700000000 ] - [ -0.0000333300000000, 0.0000715200000000, -0.0000799500000000 ] - [ -0.0001794500000000, -0.0000400400000000, 0.0000292300000000 ] - [ 0.0000704400000000, 0.0004877200000000, 0.0001500600000000 ] - [ -0.0007288400000000, -0.0001531200000000, 0.0001183500000000 ] - [ 0.0002641400000000, 0.0000779800000000, 0.0000568100000000 ] - [ -0.0005208600000000, 0.0000707400000000, 0.0000080500000000 ] - [ -0.0004220300000000, -0.0004659800000000, 0.0000394900000000 ] - [ 0.0001391000000000, 0.0005269900000000, -0.0000784900000000 ] - [ -0.0000333300000000, -0.0000715200000000, 0.0000799500000000 ] - [ 0.0002616600000000, -0.0001789200000000, 0.0001702700000000 ] - [ -0.0001794500000000, 0.0000400400000000, -0.0000292300000000 ] - [ 0.0000850900000000, 0.0001356400000000, -0.0006156400000000 ] - [ -0.0000476000000000, 0.0001626100000000, -0.0004944200000000 ] - [ -0.0000807200000000, -0.0001250700000000, -0.0003426000000000 ] - [ -0.0000694300000000, 0.0004330200000000, -0.0000829100000000 ] - [ -0.0000391100000000, 0.0003446300000000, 0.0000011500000000 ] - [ -0.0002966300000000, -0.0000409800000000, -0.0005118700000000 ] - [ -0.0002966300000000, 0.0000409800000000, 0.0005118700000000 ] - [ -0.0000391100000000, -0.0003446300000000, -0.0000011500000000 ] - [ 0.0001410500000000, 0.0002546100000000, -0.0000062600000000 ] - [ -0.0000301300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001410500000000, -0.0002546100000000, 0.0000062600000000 ] - [ -0.0002679300000000, -0.0014457500000000, -0.0014734600000000 ] - [ -0.0042692100000000, -0.0006261000000000, 0.0022454900000000 ] - [ -0.0014073000000000, 0.0023421700000000, -0.0021822600000000 ] - [ -0.0042692100000000, 0.0006261000000000, -0.0022454900000000 ] - [ -0.0002679300000000, 0.0014457500000000, 0.0014734600000000 ] - [ -0.0014073000000000, -0.0023421700000000, 0.0021822600000000 ] - [ 0.0005516900000000, 0.0001700900000000, -0.0000172300000000 ] - [ -0.0001656300000000, -0.0000981200000000, -0.0002368800000000 ] - [ -0.0000524600000000, -0.0001457200000000, -0.0000893000000000 ] - [ -0.0001656300000000, 0.0000981200000000, 0.0002368800000000 ] - [ 0.0005516900000000, -0.0001700900000000, 0.0000172300000000 ] - [ -0.0000524600000000, 0.0001457200000000, 0.0000893000000000 ] - [ -0.0000694300000000, -0.0004330200000000, 0.0000829100000000 ] - [ 0.0003151600000000, 0.0001017600000000, -0.0001052000000000 ] - [ 0.0000755500000000, -0.0000184100000000, -0.0005271400000000 ] - [ 0.0001168200000000, -0.0000850600000000, 0.0005251100000000 ] - [ 0.0000836100000000, -0.0001943800000000, 0.0000032400000000 ] - [ 0.0003442200000000, -0.0001115100000000, 0.0005359200000000 ] - [ -0.0002150100000000, -0.0000349000000000, -0.0000927900000000 ] - [ 0.0004392700000000, -0.0001374800000000, -0.0004315800000000 ] - [ 0.0001260200000000, 0.0000522500000000, -0.0004720100000000 ] - [ -0.0000858900000000, -0.0000945500000000, -0.0004431600000000 ] - [ 0.0000934900000000, 0.0000516000000000, -0.0003961800000000 ] - [ 0.0000502300000000, 0.0000259100000000, 0.0005307300000000 ] - [ -0.0000084400000000, -0.0000944100000000, 0.0005298400000000 ] - [ 0.0001102200000000, 0.0001398000000000, 0.0002547800000000 ] - [ 0.0002033700000000, 0.0001611100000000, -0.0000837800000000 ] - [ -0.0002087800000000, 0.0001413400000000, -0.0001219300000000 ] - [ -0.0000187500000000, -0.0002974600000000, -0.0000911900000000 ] - [ -0.0002303300000000, -0.0002529100000000, 0.0004458800000000 ] - [ 0.0001817500000000, -0.0001383100000000, 0.0000257700000000 ] - [ 0.0000609700000000, 0.0002447700000000, -0.0000970500000000 ] - [ -0.0001910400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000836100000000, 0.0001943800000000, -0.0000032400000000 ] - [ 0.0001168200000000, 0.0000850600000000, -0.0005251100000000 ] - [ 0.0000755500000000, 0.0000184100000000, 0.0005271400000000 ] - [ 0.0003151600000000, -0.0001017600000000, 0.0001052000000000 ] - [ 0.0004392700000000, 0.0001374800000000, 0.0004315800000000 ] - [ -0.0002150100000000, 0.0000349000000000, 0.0000927900000000 ] - [ 0.0003442200000000, 0.0001115100000000, -0.0005359200000000 ] - [ -0.0000084400000000, 0.0000944100000000, -0.0005298400000000 ] - [ 0.0000502300000000, -0.0000259100000000, -0.0005307300000000 ] - [ 0.0001102200000000, -0.0001398000000000, -0.0002547800000000 ] - [ -0.0000858900000000, 0.0000945500000000, 0.0004431600000000 ] - [ 0.0001260200000000, -0.0000522500000000, 0.0004720100000000 ] - [ 0.0000934900000000, -0.0000516000000000, 0.0003961800000000 ] - [ 0.0001817500000000, 0.0001383100000000, -0.0000257700000000 ] - [ -0.0002303300000000, 0.0002529100000000, -0.0004458800000000 ] - [ 0.0000609700000000, -0.0002447700000000, 0.0000970500000000 ] - [ -0.0002087800000000, -0.0001413400000000, 0.0001219300000000 ] - [ 0.0002033700000000, -0.0001611100000000, 0.0000837800000000 ] - [ -0.0000187500000000, 0.0002974600000000, 0.0000911900000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002465600000000, 0.0000478900000000, 0.0000502800000000 ] - [ 0.0002104100000000, -0.0002430400000000, -0.0000742000000000 ] - [ 0.0001647500000000, 0.0001895800000000, 0.0000502800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0158440800000000 ] - [ -0.0000139800000000, -0.0001293200000000, 0.0001537500000000 ] - [ 0.0000818100000000, -0.0002374700000000, 0.0000502800000000 ] - [ -0.0001050100000000, 0.0000767600000000, 0.0001537500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000447000000000 ] - [ -0.0003156900000000, -0.0000607000000000, -0.0000742000000000 ] - [ 0.0001189800000000, 0.0000525600000000, 0.0001537500000000 ] - [ 0.0001052800000000, 0.0003037400000000, -0.0000742000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001212400000000 ] - [ -0.0002730500000000, 0.0004549900000000, 0.0009273100000000 ] - [ -0.0002575100000000, -0.0004639600000000, 0.0009273100000000 ] - [ 0.0005305600000000, 0.0000089700000000, 0.0009273100000000 ] - [ -0.0005691500000000, 0.0000259700000000, 0.0010489200000000 ] - [ 0.0002620800000000, -0.0005058900000000, 0.0010489200000000 ] - [ 0.0003070700000000, 0.0004799100000000, 0.0010489200000000 ] - [ -0.0012080400000000, 0.0004626200000000, -0.0006339500000000 ] - [ 0.0002033800000000, -0.0012775100000000, -0.0006339500000000 ] - [ 0.0010046600000000, 0.0008148800000000, -0.0006339500000000 ] - [ 0.0000827300000000, -0.0012762100000000, -0.0011871000000000 ] - [ 0.0010638700000000, 0.0007097500000000, -0.0011871000000000 ] - [ -0.0011466000000000, 0.0005664600000000, -0.0011871000000000 ] - [ -0.0000294600000000, 0.0003814100000000, -0.0000576200000000 ] - [ -0.0003155800000000, -0.0002162200000000, -0.0000576200000000 ] - [ 0.0003450400000000, -0.0001651900000000, -0.0000576200000000 ] - [ -0.0002352100000000, 0.0002686600000000, 0.0001478100000000 ] - [ -0.0001150600000000, -0.0003380300000000, 0.0001478100000000 ] - [ 0.0003502700000000, 0.0000693700000000, 0.0001478100000000 ] - [ -0.0000796600000000, -0.0001691800000000, 0.0007500500000000 ] - [ 0.0001863400000000, 0.0000156000000000, 0.0007500500000000 ] - [ -0.0001066800000000, 0.0001535800000000, 0.0007500500000000 ] - [ 0.0001016600000000, -0.0001334100000000, 0.0001054700000000 ] - [ 0.0000647100000000, 0.0001547500000000, 0.0001054700000000 ] - [ -0.0001663700000000, -0.0000213400000000, 0.0001054700000000 ] - [ 0.0001740400000000, 0.0006310800000000, 0.0003307800000000 ] - [ -0.0006335500000000, -0.0001648100000000, 0.0003307800000000 ] - [ 0.0004595100000000, -0.0004662600000000, 0.0003307800000000 ] - [ -0.0005457800000000, 0.0001669000000000, -0.0000443000000000 ] - [ 0.0001283500000000, -0.0005561100000000, -0.0000443000000000 ] - [ 0.0004174300000000, 0.0003892100000000, -0.0000443000000000 ] - [ -0.0002408600000000, -0.0001045200000000, 0.0002336700000000 ] - [ 0.0002109500000000, -0.0001563400000000, 0.0002336700000000 ] - [ 0.0000299200000000, 0.0002608500000000, 0.0002336700000000 ] - [ 0.0000825300000000, 0.0000735600000000, -0.0001991500000000 ] - [ -0.0001049700000000, 0.0000346900000000, -0.0001991500000000 ] - [ 0.0000224400000000, -0.0001082500000000, -0.0001991500000000 ] - [ -0.0000367300000000, 0.0005257500000000, -0.0000913000000000 ] - [ 0.0004736800000000, -0.0002310600000000, -0.0000913000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007624600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002537900000000 ] - [ -0.0002761300000000, -0.0005723700000000, -0.0001078400000000 ] - [ 0.0001739000000000, 0.0001370300000000, 0.0001720600000000 ] - [ -0.0002056200000000, 0.0000820900000000, 0.0001720600000000 ] - [ 0.0000317200000000, -0.0002191200000000, 0.0001720600000000 ] - [ 0.0014190300000000, 0.0032594400000000, 0.0022441300000000 ] - [ -0.0035322700000000, -0.0004008000000000, 0.0022441300000000 ] - [ 0.0021132400000000, -0.0028586400000000, 0.0022441300000000 ] - [ 0.0034759900000000, -0.0003531400000000, 0.0031928200000000 ] - [ -0.0014321600000000, 0.0031868700000000, 0.0031928200000000 ] - [ -0.0020438300000000, -0.0028337200000000, 0.0031928200000000 ] - [ 0.0002155700000000, -0.0000107100000000, 0.0000806200000000 ] - [ -0.0000985100000000, 0.0001920400000000, 0.0000806200000000 ] - [ -0.0001170500000000, -0.0001813300000000, 0.0000806200000000 ] - [ -0.0003668900000000, -0.0000831100000000, 0.0003048200000000 ] - [ 0.0002554200000000, -0.0002761700000000, 0.0003048200000000 ] - [ 0.0001114600000000, 0.0003592900000000, 0.0003048200000000 ] - [ -0.0003576300000000, 0.0005253200000000, -0.0001078400000000 ] - [ 0.0006337500000000, 0.0000470500000000, -0.0001078400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006193300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004765800000000 ] - [ 0.0000746800000000, -0.0001911600000000, -0.0000884600000000 ] - [ -0.0000657500000000, 0.0003677300000000, -0.0003615800000000 ] - [ -0.0002855900000000, -0.0002408000000000, -0.0003615800000000 ] - [ 0.0003513400000000, -0.0001269300000000, -0.0003615800000000 ] - [ 0.0000013500000000, 0.0000387400000000, -0.0003601500000000 ] - [ -0.0000342200000000, -0.0000182000000000, -0.0003601500000000 ] - [ 0.0000328700000000, -0.0000205300000000, -0.0003601500000000 ] - [ -0.0001127900000000, 0.0000126800000000, 0.0001448100000000 ] - [ 0.0000454100000000, -0.0001040200000000, 0.0001448100000000 ] - [ 0.0000673800000000, 0.0000913400000000, 0.0001448100000000 ] - [ 0.0002050500000000, 0.0001465700000000, -0.0002009900000000 ] - [ -0.0002294600000000, 0.0001042900000000, -0.0002009900000000 ] - [ 0.0000244100000000, -0.0002508700000000, -0.0002009900000000 ] - [ -0.0002075800000000, -0.0000477000000000, -0.0000754400000000 ] - [ 0.0001451000000000, -0.0001559200000000, -0.0000754400000000 ] - [ 0.0000624800000000, 0.0002036200000000, -0.0000754400000000 ] - [ -0.0002028900000000, 0.0000309000000000, -0.0000884600000000 ] - [ 0.0001282100000000, 0.0001602600000000, -0.0000884600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005666800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004266100000000 ] - [ -0.0004369400000000, -0.0002946900000000, -0.0000913000000000 ] - [ -0.0001455700000000, 0.0002407800000000, -0.0003698800000000 ] - [ -0.0001357400000000, -0.0002464600000000, -0.0003698800000000 ] - [ 0.0002813100000000, 0.0000056800000000, -0.0003698800000000 ] - [ -0.0000380400000000, 0.0000562100000000, -0.0007254200000000 ] - [ -0.0000296600000000, -0.0000610500000000, -0.0007254200000000 ] - [ 0.0000677000000000, 0.0000048400000000, -0.0007254200000000 ] - [ -0.0001021400000000, 0.0000645700000000, 0.0005084000000000 ] - [ -0.0000048500000000, -0.0001207400000000, 0.0005084000000000 ] - [ 0.0001069900000000, 0.0000561700000000, 0.0005084000000000 ] - [ 0.0003234200000000, 0.0001093700000000, -0.0003195700000000 ] - [ -0.0002564300000000, 0.0002254100000000, -0.0003195700000000 ] - [ -0.0000669900000000, -0.0003347700000000, -0.0003195700000000 ] - [ -0.0002438300000000, -0.0001633300000000, -0.0000088700000000 ] - [ 0.0002633600000000, -0.0001295000000000, -0.0000088700000000 ] - [ -0.0000195300000000, 0.0002928300000000, -0.0000088700000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000791100000000, -0.0001651700000000, 0.0000932100000000 ] - [ 0.0000497300000000, -0.0002871900000000, 0.0000442600000000 ] - [ -0.0000758700000000, 0.0001248100000000, 0.0000526100000000 ] - [ -0.0000138600000000, -0.0006007400000000, -0.0002679600000000 ] - [ 0.0001121400000000, -0.0004366500000000, 0.0007143600000000 ] - [ 0.0001767800000000, -0.0000046900000000, 0.0000625100000000 ] - [ -0.0000103700000000, 0.0000410500000000, -0.0000178000000000 ] - [ -0.0000361300000000, 0.0002462500000000, 0.0001051800000000 ] - [ 0.0000223900000000, 0.0001073000000000, -0.0000260300000000 ] - [ 0.0000312800000000, 0.0002868600000000, -0.0001314700000000 ] - [ 0.0004534200000000, 0.0010911700000000, -0.0010029500000000 ] - [ 0.0004762200000000, -0.0001105800000000, -0.0000397600000000 ] - [ -0.0812805500000000, -0.0101557900000000, 0.0019896300000000 ] - [ -0.0019145400000000, 0.0005414300000000, -0.0016986000000000 ] - [ 0.0005433900000000, -0.0019349900000000, 0.0010407400000000 ] - [ -0.0005368100000000, 0.0001891600000000, -0.0001035300000000 ] - [ 0.0000964400000000, -0.0003459300000000, 0.0000623600000000 ] - [ 0.0002643300000000, 0.0001240400000000, -0.0000784600000000 ] - [ -0.0000115700000000, -0.0001348300000000, 0.0003338500000000 ] - [ -0.0004744300000000, -0.0001040300000000, 0.0005434600000000 ] - [ -0.0000949000000000, 0.0001102300000000, 0.0003539800000000 ] - [ 0.0004917100000000, 0.0001917600000000, -0.0003902300000000 ] - [ 0.0000218700000000, 0.0002639900000000, -0.0004253300000000 ] - [ -0.0028408600000000, 0.0019885900000000, 0.0015284300000000 ] - [ 0.0002104700000000, 0.0004209000000000, 0.0000244000000000 ] - [ -0.0007290400000000, 0.0003393500000000, 0.0003805300000000 ] - [ 0.0003421400000000, -0.0001239300000000, 0.0000945700000000 ] - [ -0.0011996600000000, 0.0000109500000000, 0.0002050800000000 ] - [ -0.0056319500000000, 0.0023348900000000, 0.0019967000000000 ] - [ 0.0007733900000000, 0.0005813400000000, -0.0002789000000000 ] - [ -0.0003713100000000, -0.0001039500000000, 0.0006656400000000 ] - [ 0.0003716300000000, -0.0000157700000000, 0.0005852300000000 ] - [ -0.0006106800000000, -0.0009802500000000, 0.0003143800000000 ] - [ -0.0000713300000000, -0.0001191600000000, -0.0002226100000000 ] - [ -0.0000075600000000, 0.0001474600000000, 0.0000313000000000 ] - [ -0.0000116700000000, -0.0001579600000000, -0.0000984300000000 ] - [ 0.0001884200000000, 0.0002914600000000, 0.0001990200000000 ] - [ -0.0001733700000000, -0.0001873100000000, 0.0002792700000000 ] - [ -0.0000737500000000, -0.0006801200000000, -0.0009222300000000 ] - [ -0.0002097800000000, 0.0002363200000000, -0.0002316200000000 ] - [ -0.0000295500000000, -0.0005332100000000, 0.0002908500000000 ] - [ 0.0003137000000000, 0.0005757900000000, 0.0009680500000000 ] - [ 0.0001154900000000, -0.0077817300000000, 0.0011094900000000 ] - [ -0.0001044100000000, 0.0000881200000000, -0.0000625800000000 ] - [ 0.0012326900000000, 0.0002281600000000, -0.0006035500000000 ] - [ 0.0000635800000000, 0.0000682000000000, 0.0000614200000000 ] - [ 0.0000420900000000, -0.0019424500000000, -0.0077220500000000 ] - [ 0.0003268400000000, -0.0003153700000000, -0.0003274400000000 ] - [ -0.0002258800000000, -0.0000600600000000, 0.0000138700000000 ] - [ 0.0011959100000000, 0.0005908000000000, -0.0007053400000000 ] - [ 0.0001014700000000, -0.0000990800000000, -0.0004931800000000 ] - [ 0.0044320700000000, -0.0027653500000000, 0.0023199000000000 ] - [ 0.0000805500000000, -0.0001577400000000, -0.0000463200000000 ] - [ 0.0001166900000000, 0.0002404300000000, 0.0000014200000000 ] - [ -0.0001968400000000, -0.0000726000000000, -0.0000764500000000 ] - [ 0.0002906000000000, -0.0001599300000000, -0.0001630900000000 ] - [ 0.0093806600000000, -0.0014678500000000, -0.0159811300000000 ] - [ -0.0002220100000000, -0.0000371800000000, -0.0002694600000000 ] - [ -0.0000628900000000, 0.0000952500000000, -0.0003607900000000 ] - [ 0.0001119400000000, 0.0000452300000000, 0.0004945900000000 ] - [ -0.0000093800000000, -0.0001085900000000, 0.0004821400000000 ] - [ 0.0000541600000000, 0.0001167200000000, 0.0005333800000000 ] - [ 0.0001416800000000, 0.0001466400000000, -0.0000755500000000 ] - [ 0.0005561500000000, -0.0008095900000000, 0.0001595000000000 ] - [ -0.0001035000000000, -0.0002777200000000, -0.0001658100000000 ] - [ -0.0003013600000000, -0.0002590300000000, 0.0001052300000000 ] - [ 0.0003454700000000, -0.0001712300000000, -0.0000436300000000 ] - [ 0.0008590500000000, -0.0000989200000000, 0.0005661100000000 ] - [ -0.0000396500000000, 0.0000831700000000, -0.0001236500000000 ] - [ 0.0000359100000000, 0.0001712000000000, 0.0000057700000000 ] - [ 0.0008556600000000, -0.0009358000000000, -0.0009986000000000 ] - [ 0.0000547600000000, 0.0001159900000000, 0.0004516800000000 ] - [ 0.0008087100000000, 0.0007692800000000, 0.0009753900000000 ] - [ 0.0003384800000000, 0.0001724400000000, 0.0001794300000000 ] - [ -0.0002400500000000, 0.0000195100000000, -0.0000083400000000 ] - [ 0.0000591400000000, -0.0001893800000000, 0.0000261000000000 ] - [ -0.0000459200000000, 0.0001087100000000, -0.0005037600000000 ] - [ 0.0001152200000000, -0.0001498400000000, -0.0003101100000000 ] - [ 0.0000541500000000, -0.0001056300000000, -0.0005629100000000 ] - [ -0.0001365800000000, 0.0000818100000000, 0.0004252400000000 ] - [ 0.0008245700000000, -0.0006807900000000, -0.0012663400000000 ] - [ 0.0000234900000000, -0.0000172100000000, 0.0004984200000000 ] - [ 0.0002748300000000, 0.0002780300000000, -0.0001978200000000 ] - [ -0.0002647900000000, 0.0001624000000000, -0.0001086400000000 ] - [ 0.0002070600000000, -0.0002874900000000, -0.0000043800000000 ] - [ -0.0001406700000000, 0.0000456200000000, 0.0004232300000000 ] - [ 0.0002117100000000, -0.0001583100000000, 0.0000165700000000 ] - [ -0.0000722300000000, 0.0002671600000000, 0.0001557600000000 ] - [ -0.0002283200000000, 0.0000378400000000, -0.0000554700000000 ] - [ 0.0003040300000000, 0.0001474200000000, -0.0001892400000000 ] - [ -0.0000721100000000, -0.0000702900000000, -0.0006386900000000 ] - [ -0.0003162400000000, 0.0002392100000000, 0.0008121200000000 ] - [ -0.0000931100000000, -0.0002070200000000, 0.0001258200000000 ] - [ 0.0007402000000000, -0.0000520400000000, 0.0000083400000000 ] - [ 0.0213711300000000, 0.0163533300000000, 0.0114687900000000 ] - [ 0.0002330200000000, 0.0000429000000000, 0.0001937100000000 ] - [ -0.0001134200000000, 0.0000779200000000, -0.0005137800000000 ] - [ -0.0002995500000000, -0.0001337000000000, -0.0005914200000000 ] - [ 0.0000909700000000, 0.0003475600000000, 0.0014015300000000 ] - [ -0.0002237200000000, 0.0001236800000000, 0.0005670700000000 ] - [ -0.0002713300000000, -0.0004689200000000, 0.0004718400000000 ] - [ -0.0007415300000000, 0.0014721700000000, -0.0005303000000000 ] - [ 0.0489201500000000, 0.0025138500000000, 0.0015830200000000 ] - [ 0.0003656800000000, 0.0006468600000000, 0.0001081300000000 ] - [ -0.0003548100000000, -0.0001463200000000, -0.0000596100000000 ] - [ -0.0002236000000000, -0.0001893800000000, -0.0001144500000000 ] - [ 0.0012643900000000, 0.0011099300000000, 0.0009052600000000 ] - [ 0.0000527300000000, 0.0003060900000000, 0.0001998700000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000715700000000, -0.0001071200000000, 0.0000316500000000 ] - [ 0.0002372700000000, 0.0002562100000000, -0.0001646300000000 ] - [ -0.0000958500000000, 0.0001089500000000, 0.0000676500000000 ] - [ 0.0000077300000000, 0.0005920800000000, 0.0002672100000000 ] - [ -0.0002397900000000, 0.0002151500000000, -0.0007146800000000 ] - [ 0.0001102800000000, -0.0000159400000000, 0.0000623800000000 ] - [ -0.0001296400000000, 0.0001493400000000, 0.0000146600000000 ] - [ 0.0000313400000000, -0.0002529800000000, -0.0001844000000000 ] - [ -0.0001825600000000, -0.0003752600000000, -0.0000998100000000 ] - [ 0.0002030900000000, -0.0003126600000000, 0.0001336200000000 ] - [ -0.0006159200000000, -0.0008586600000000, 0.0008803800000000 ] - [ -0.0004817900000000, 0.0001046800000000, 0.0001170100000000 ] - [ 0.0791042400000000, 0.0117752200000000, -0.0017485200000000 ] - [ 0.0011081900000000, -0.0009857700000000, 0.0016069000000000 ] - [ 0.0002703900000000, 0.0014958400000000, -0.0011365700000000 ] - [ -0.0002545800000000, 0.0002806000000000, 0.0001993400000000 ] - [ -0.0000823600000000, -0.0005683400000000, 0.0000271800000000 ] - [ 0.0005373900000000, 0.0003625700000000, 0.0001627200000000 ] - [ -0.0001474400000000, -0.0000975300000000, 0.0002245700000000 ] - [ 0.0007571200000000, 0.0000971400000000, 0.0000183700000000 ] - [ -0.0000052800000000, 0.0001314700000000, 0.0001959600000000 ] - [ -0.0002311900000000, -0.0001570800000000, -0.0001603800000000 ] - [ -0.0001696800000000, -0.0000204000000000, -0.0001345500000000 ] - [ 0.0027137200000000, -0.0022515600000000, -0.0020966700000000 ] - [ -0.0000828300000000, 0.0004860000000000, -0.0000001200000000 ] - [ -0.0000919800000000, -0.0006745100000000, -0.0003624100000000 ] - [ 0.0003737000000000, -0.0004064200000000, -0.0000817200000000 ] - [ 0.0003793000000000, 0.0004000500000000, -0.0004171400000000 ] - [ 0.0057147400000000, -0.0032616600000000, -0.0022234100000000 ] - [ -0.0000051200000000, -0.0000346000000000, 0.0000572600000000 ] - [ 0.0001667000000000, -0.0000831700000000, 0.0002864900000000 ] - [ -0.0001068000000000, -0.0000539000000000, 0.0003667200000000 ] - [ 0.0005750200000000, 0.0012383500000000, 0.0006245100000000 ] - [ 0.0003565700000000, 0.0001795000000000, 0.0000990900000000 ] - [ -0.0001750600000000, 0.0001065100000000, -0.0001680700000000 ] - [ -0.0000994200000000, -0.0001348700000000, -0.0000349500000000 ] - [ -0.0001043900000000, 0.0006474600000000, 0.0000218900000000 ] - [ -0.0006559700000000, -0.0002017400000000, -0.0000648400000000 ] - [ 0.0008416800000000, 0.0001731100000000, 0.0011309500000000 ] - [ -0.0006081400000000, 0.0001200500000000, 0.0002175600000000 ] - [ 0.0001502400000000, -0.0003457200000000, -0.0003150600000000 ] - [ 0.0004098500000000, -0.0000116500000000, -0.0009915900000000 ] - [ -0.0003053300000000, 0.0075093100000000, -0.0009728300000000 ] - [ 0.0004135700000000, -0.0001198100000000, 0.0001948200000000 ] - [ -0.0013464900000000, 0.0000505100000000, 0.0007376400000000 ] - [ 0.0001812900000000, 0.0000234800000000, -0.0010123300000000 ] - [ -0.0002273700000000, 0.0021282600000000, 0.0067407900000000 ] - [ -0.0003805700000000, 0.0000441100000000, -0.0006218300000000 ] - [ -0.0001654700000000, 0.0000759600000000, -0.0000045600000000 ] - [ -0.0009982800000000, -0.0002542200000000, 0.0007211700000000 ] - [ -0.0000938100000000, 0.0000919900000000, -0.0005282500000000 ] - [ -0.0043779500000000, 0.0026329900000000, -0.0012434400000000 ] - [ 0.0001278500000000, -0.0001732300000000, 0.0000365400000000 ] - [ 0.0000901600000000, 0.0001194900000000, -0.0000031600000000 ] - [ -0.0002142500000000, 0.0000714200000000, 0.0000679600000000 ] - [ -0.0000862500000000, -0.0001975900000000, 0.0001698800000000 ] - [ -0.0092542900000000, 0.0016395400000000, 0.0151333500000000 ] - [ 0.0000851000000000, -0.0000511400000000, -0.0006213300000000 ] - [ 0.0001896400000000, -0.0001761900000000, -0.0005244400000000 ] - [ -0.0002474300000000, 0.0000281100000000, 0.0003906200000000 ] - [ 0.0000021300000000, -0.0000508100000000, 0.0004095500000000 ] - [ 0.0000773800000000, -0.0000268000000000, 0.0003491600000000 ] - [ 0.0003143500000000, 0.0001154500000000, -0.0001509200000000 ] - [ -0.0010243900000000, 0.0010720700000000, -0.0003845000000000 ] - [ 0.0000778800000000, -0.0002640300000000, -0.0000607700000000 ] - [ -0.0001557400000000, -0.0000335300000000, 0.0001207000000000 ] - [ 0.0001204100000000, -0.0001025400000000, 0.0002720600000000 ] - [ -0.0008582900000000, 0.0006300400000000, -0.0003465100000000 ] - [ -0.0003523000000000, -0.0000717500000000, 0.0001009800000000 ] - [ 0.0001581000000000, 0.0001694400000000, -0.0000219700000000 ] - [ -0.0008508100000000, 0.0009289500000000, -0.0000507700000000 ] - [ -0.0000667900000000, -0.0001130900000000, 0.0005980700000000 ] - [ -0.0005996700000000, -0.0011104700000000, -0.0009684900000000 ] - [ -0.0001243000000000, 0.0001946100000000, -0.0001752100000000 ] - [ -0.0001840700000000, -0.0000161000000000, 0.0000062500000000 ] - [ 0.0001459700000000, -0.0001801200000000, -0.0000128700000000 ] - [ 0.0000508500000000, 0.0000484300000000, -0.0003625500000000 ] - [ -0.0002443100000000, 0.0000554400000000, -0.0005658900000000 ] - [ 0.0000799900000000, 0.0000342800000000, -0.0003075900000000 ] - [ 0.0000007400000000, -0.0000096000000000, 0.0004497700000000 ] - [ -0.0008300600000000, 0.0005262200000000, 0.0021502100000000 ] - [ 0.0001076000000000, 0.0001075500000000, 0.0003711100000000 ] - [ 0.0001810300000000, -0.0000053300000000, 0.0000032400000000 ] - [ -0.0002103500000000, 0.0000926000000000, -0.0000862900000000 ] - [ -0.0002206600000000, -0.0002599400000000, -0.0001916700000000 ] - [ -0.0003162200000000, -0.0003373200000000, -0.0001754400000000 ] - [ 0.0002475900000000, -0.0001140000000000, 0.0002300200000000 ] - [ 0.0000724800000000, 0.0002604700000000, 0.0000905800000000 ] - [ -0.0001738700000000, -0.0000245500000000, 0.0000520400000000 ] - [ -0.0001046000000000, 0.0001992000000000, 0.0001908200000000 ] - [ 0.0000809300000000, 0.0000624800000000, -0.0004113000000000 ] - [ 0.0003062100000000, -0.0002381500000000, 0.0002400800000000 ] - [ 0.0003005900000000, -0.0001263600000000, -0.0001054700000000 ] - [ -0.0005338300000000, 0.0004226700000000, -0.0000169700000000 ] - [ -0.0219315100000000, -0.0167759500000000, -0.0117614000000000 ] - [ -0.0000182600000000, -0.0004136600000000, -0.0001916800000000 ] - [ 0.0001257000000000, 0.0000818100000000, -0.0003562000000000 ] - [ 0.0001640000000000, 0.0000487500000000, -0.0002869900000000 ] - [ 0.0000364600000000, -0.0004279800000000, -0.0022736800000000 ] - [ 0.0000951600000000, -0.0000398300000000, 0.0003045300000000 ] - [ 0.0002588400000000, 0.0003189600000000, 0.0004073000000000 ] - [ 0.0008757100000000, -0.0013928400000000, 0.0013998300000000 ] - [ -0.0463053300000000, -0.0023509200000000, -0.0019127600000000 ] - [ -0.0008309000000000, -0.0003813500000000, -0.0003547900000000 ] - [ 0.0003452800000000, -0.0004020400000000, -0.0001901300000000 ] - [ -0.0002389200000000, -0.0000973600000000, 0.0003122700000000 ] - [ -0.0008056500000000, -0.0013814400000000, -0.0007040400000000 ] - [ -0.0000458800000000, 0.0002267500000000, -0.0000068800000000 ]- atom: 13 displacement: [ -0.0049999999963397, 0.0086602540399577, 0.0000000000000000 ] forces: - [ -0.0000977400000000, -0.0000921200000000, 0.0000220800000000 ] - [ -0.0000748900000000, 0.0003875000000000, -0.0000043100000000 ] - [ -0.0001127600000000, 0.0000881900000000, 0.0000795200000000 ] - [ -0.0001822700000000, -0.0002716100000000, 0.0001100300000000 ] - [ 0.0000228600000000, -0.0007299000000000, 0.0008633100000000 ] - [ 0.0001447000000000, 0.0000243100000000, 0.0000869000000000 ] - [ -0.0001927600000000, 0.0003452900000000, -0.0002187600000000 ] - [ -0.0000074200000000, 0.0001345700000000, 0.0000148000000000 ] - [ -0.0000298400000000, -0.0003389700000000, -0.0000870200000000 ] - [ 0.0002320500000000, -0.0003823400000000, -0.0000494600000000 ] - [ 0.0004731800000000, 0.0002407800000000, -0.0011055200000000 ] - [ -0.0002575400000000, 0.0001045800000000, 0.0000037200000000 ] - [ 0.0303781300000000, -0.0498507700000000, 0.0004831200000000 ] - [ 0.0042967900000000, 0.0026496600000000, 0.0026097500000000 ] - [ -0.0044278300000000, 0.0024729900000000, 0.0014008800000000 ] - [ -0.0002965900000000, 0.0001465000000000, 0.0001077500000000 ] - [ -0.0001371200000000, -0.0005834400000000, 0.0000538000000000 ] - [ 0.0004383300000000, 0.0001048000000000, -0.0000625000000000 ] - [ -0.0000024100000000, -0.0002326500000000, 0.0003229200000000 ] - [ 0.0006378300000000, 0.0001203100000000, 0.0000475800000000 ] - [ -0.0001363200000000, 0.0001515900000000, 0.0003189800000000 ] - [ 0.0000648300000000, 0.0006827200000000, -0.0002798300000000 ] - [ -0.0007587000000000, -0.0003274300000000, -0.0001820200000000 ] - [ 0.0020268100000000, -0.0015447200000000, -0.0031371000000000 ] - [ -0.0001674300000000, 0.0005778700000000, -0.0000304200000000 ] - [ -0.0001766900000000, -0.0005653400000000, -0.0003446300000000 ] - [ 0.0005729000000000, -0.0002376500000000, 0.0000098800000000 ] - [ -0.0009697200000000, 0.0002725700000000, -0.0004593600000000 ] - [ 0.0004406700000000, 0.0025852500000000, 0.0011472100000000 ] - [ 0.0003758300000000, 0.0007143100000000, -0.0000640500000000 ] - [ 0.0006822100000000, 0.0000261100000000, 0.0001629800000000 ] - [ -0.0001999800000000, 0.0003458100000000, 0.0003246100000000 ] - [ -0.0003310200000000, 0.0001662600000000, 0.0008919000000000 ] - [ 0.0002899400000000, 0.0002041200000000, 0.0001555900000000 ] - [ -0.0000964000000000, 0.0001742200000000, -0.0001652200000000 ] - [ -0.0001152000000000, -0.0001659800000000, -0.0000404100000000 ] - [ -0.0000613700000000, 0.0006682500000000, 0.0000742600000000 ] - [ -0.0006094400000000, -0.0003298400000000, 0.0003826100000000 ] - [ 0.0006105300000000, -0.0000563500000000, 0.0008325600000000 ] - [ -0.0005665700000000, 0.0003313500000000, -0.0001126800000000 ] - [ 0.0001823200000000, -0.0003942100000000, -0.0003046000000000 ] - [ 0.0002515600000000, 0.0001598800000000, -0.0004173000000000 ] - [ -0.0031028800000000, 0.0041318600000000, -0.0005468600000000 ] - [ 0.0011200500000000, 0.0003993200000000, -0.0000519700000000 ] - [ -0.0010829600000000, 0.0003246500000000, 0.0005929200000000 ] - [ -0.0000669100000000, -0.0005836700000000, -0.0010314600000000 ] - [ -0.0007797900000000, 0.0011577000000000, 0.0037808900000000 ] - [ 0.0003471900000000, 0.0006227900000000, -0.0009078700000000 ] - [ -0.0003874000000000, -0.0001888100000000, 0.0001192700000000 ] - [ 0.0000325900000000, -0.0002611500000000, 0.0007325300000000 ] - [ -0.0000442900000000, 0.0001001100000000, -0.0005140200000000 ] - [ -0.0047866100000000, 0.0259308500000000, -0.0151677000000000 ] - [ 0.0001289700000000, -0.0002197200000000, -0.0000137500000000 ] - [ 0.0000846400000000, 0.0002552000000000, -0.0000384400000000 ] - [ -0.0002098400000000, 0.0000339600000000, 0.0000494200000000 ] - [ 0.0001531900000000, -0.0002114800000000, 0.0002143000000000 ] - [ -0.0056809300000000, 0.0041199200000000, 0.0093088400000000 ] - [ -0.0003534000000000, -0.0006940200000000, -0.0011373300000000 ] - [ 0.0008840300000000, -0.0000323800000000, -0.0011922400000000 ] - [ -0.0001239400000000, 0.0000412200000000, 0.0004205600000000 ] - [ 0.0000273400000000, -0.0000401700000000, 0.0003923000000000 ] - [ 0.0000384100000000, 0.0001488800000000, 0.0005295700000000 ] - [ 0.0005028400000000, 0.0001849100000000, -0.0001731800000000 ] - [ -0.0010528000000000, 0.0010726100000000, -0.0005421200000000 ] - [ -0.0000899500000000, -0.0005226500000000, -0.0001359500000000 ] - [ -0.0001739400000000, -0.0001482100000000, 0.0002302900000000 ] - [ 0.0002302400000000, -0.0000838800000000, 0.0002993000000000 ] - [ -0.0003869600000000, 0.0004615000000000, 0.0000157000000000 ] - [ -0.0003493600000000, -0.0000428900000000, 0.0000336800000000 ] - [ 0.0001088400000000, 0.0002213400000000, -0.0000337300000000 ] - [ -0.0000318700000000, -0.0001898100000000, -0.0004247700000000 ] - [ -0.0000643800000000, -0.0001123800000000, 0.0004959500000000 ] - [ 0.0003104800000000, -0.0006348900000000, -0.0010579500000000 ] - [ -0.0000053300000000, 0.0002114200000000, -0.0001665800000000 ] - [ -0.0001810700000000, -0.0000455800000000, -0.0000053300000000 ] - [ 0.0000771400000000, -0.0001224300000000, 0.0000484400000000 ] - [ 0.0000943400000000, 0.0000286300000000, -0.0004631000000000 ] - [ -0.0001954700000000, 0.0000678000000000, -0.0006479400000000 ] - [ -0.0000041500000000, -0.0000682100000000, -0.0004893100000000 ] - [ 0.0000425000000000, -0.0001009400000000, 0.0005522200000000 ] - [ 0.0001592200000000, -0.0004030700000000, -0.0002216200000000 ] - [ -0.0001533400000000, -0.0000288300000000, 0.0004453100000000 ] - [ 0.0001792800000000, -0.0002607200000000, 0.0001821600000000 ] - [ 0.0000188700000000, 0.0002390500000000, -0.0000822100000000 ] - [ -0.0001361000000000, -0.0001011000000000, -0.0001204900000000 ] - [ -0.0001752100000000, -0.0000892000000000, -0.0000390300000000 ] - [ 0.0001505700000000, -0.0001594100000000, 0.0003611600000000 ] - [ 0.0000409400000000, 0.0002513700000000, 0.0002642400000000 ] - [ -0.0001931900000000, -0.0001998000000000, -0.0002712100000000 ] - [ -0.0005097600000000, 0.0001483100000000, -0.0001317700000000 ] - [ 0.0000759800000000, 0.0000107800000000, -0.0003823900000000 ] - [ 0.0001772400000000, -0.0001776500000000, 0.0002873700000000 ] - [ 0.0004252900000000, -0.0000644600000000, -0.0000351600000000 ] - [ 0.0009791900000000, -0.0001565200000000, 0.0002372800000000 ] - [ 0.0038862600000000, 0.0106872100000000, 0.0057626300000000 ] - [ -0.0006723700000000, -0.0010052100000000, 0.0000783600000000 ] - [ 0.0000094600000000, -0.0001075000000000, -0.0003864800000000 ] - [ -0.0001322400000000, 0.0002236000000000, -0.0006538500000000 ] - [ 0.0001091100000000, -0.0002285400000000, -0.0015850500000000 ] - [ -0.0002582900000000, -0.0003464700000000, 0.0004702200000000 ] - [ 0.0006033400000000, 0.0004480600000000, 0.0004566000000000 ] - [ 0.0002778500000000, -0.0000837800000000, 0.0006552800000000 ] - [ -0.0223715000000000, 0.0010932000000000, -0.0011299000000000 ] - [ -0.0013874500000000, -0.0007978800000000, -0.0001350200000000 ] - [ 0.0010589800000000, -0.0009611600000000, -0.0003422700000000 ] - [ -0.0000012200000000, -0.0001757800000000, 0.0002221700000000 ] - [ 0.0009019000000000, -0.0011051900000000, -0.0005487300000000 ] - [ -0.0002048400000000, 0.0003627400000000, 0.0001263100000000 ]- atom: 13 displacement: [ 0.0049999999963397, -0.0086602540399577, 0.0000000000000000 ] forces: - [ -0.0000533500000000, -0.0001808200000000, 0.0001032700000000 ] - [ 0.0003653000000000, -0.0004194200000000, -0.0001178300000000 ] - [ -0.0000596300000000, 0.0001474100000000, 0.0000408700000000 ] - [ 0.0001779500000000, 0.0002628400000000, -0.0001100100000000 ] - [ -0.0001488400000000, 0.0005085400000000, -0.0008668000000000 ] - [ 0.0001439500000000, -0.0000445000000000, 0.0000379900000000 ] - [ 0.0000522500000000, -0.0001534200000000, 0.0002169500000000 ] - [ 0.0000027800000000, -0.0001392000000000, -0.0000928300000000 ] - [ -0.0001305100000000, 0.0000713200000000, -0.0000378900000000 ] - [ 0.0000039800000000, 0.0003562100000000, 0.0000511900000000 ] - [ -0.0006397500000000, 0.0000017500000000, 0.0009820300000000 ] - [ 0.0002533700000000, -0.0001106300000000, 0.0000728900000000 ] - [ -0.0308088800000000, 0.0495343000000000, 0.0003309200000000 ] - [ -0.0050695500000000, -0.0030729100000000, -0.0026962800000000 ] - [ 0.0052085200000000, -0.0028750200000000, -0.0015079100000000 ] - [ -0.0004797600000000, 0.0003208800000000, -0.0000123700000000 ] - [ 0.0001457700000000, -0.0003135300000000, 0.0000329000000000 ] - [ 0.0003544900000000, 0.0003718800000000, 0.0001463500000000 ] - [ -0.0001548100000000, -0.0000198300000000, 0.0002584600000000 ] - [ -0.0003412200000000, -0.0001136800000000, 0.0005325900000000 ] - [ 0.0000232900000000, 0.0000951600000000, 0.0002467200000000 ] - [ 0.0002052600000000, -0.0006570000000000, -0.0002868400000000 ] - [ 0.0006133900000000, 0.0005865200000000, -0.0003946900000000 ] - [ -0.0021575700000000, 0.0012894800000000, 0.0025638700000000 ] - [ 0.0002893100000000, 0.0003116100000000, 0.0000575800000000 ] - [ -0.0006284700000000, 0.0002325700000000, 0.0003669300000000 ] - [ 0.0001323500000000, -0.0002773100000000, 0.0000081700000000 ] - [ 0.0001679000000000, 0.0001373300000000, 0.0002490200000000 ] - [ -0.0003839900000000, -0.0034827800000000, -0.0013778600000000 ] - [ 0.0003858900000000, -0.0001794500000000, -0.0001617400000000 ] - [ -0.0008872500000000, -0.0002252200000000, 0.0008057700000000 ] - [ 0.0004791600000000, -0.0004023900000000, 0.0006503100000000 ] - [ 0.0002733400000000, 0.0000968100000000, 0.0000713700000000 ] - [ 0.0000073000000000, -0.0001573400000000, -0.0002988100000000 ] - [ -0.0000829200000000, 0.0000928500000000, 0.0000138200000000 ] - [ -0.0000106000000000, -0.0001319200000000, -0.0001121000000000 ] - [ 0.0001416400000000, 0.0002555600000000, 0.0001486300000000 ] - [ -0.0002027000000000, -0.0000561000000000, -0.0001658100000000 ] - [ 0.0001443500000000, -0.0004363600000000, -0.0006205200000000 ] - [ -0.0002344800000000, 0.0000238200000000, 0.0000957100000000 ] - [ -0.0000683200000000, -0.0004684900000000, 0.0002843900000000 ] - [ 0.0004619100000000, 0.0003928500000000, 0.0003910700000000 ] - [ 0.0029414300000000, -0.0044135200000000, 0.0006930000000000 ] - [ -0.0008057400000000, -0.0004232900000000, 0.0001985300000000 ] - [ 0.0009665500000000, -0.0000396600000000, -0.0004497100000000 ] - [ 0.0003216100000000, 0.0006682600000000, 0.0000655600000000 ] - [ 0.0005940200000000, -0.0009438000000000, -0.0047667700000000 ] - [ -0.0004165100000000, -0.0009013800000000, -0.0000573200000000 ] - [ -0.0000253000000000, 0.0002043400000000, -0.0001101300000000 ] - [ 0.0001709200000000, 0.0006182800000000, -0.0007166200000000 ] - [ 0.0000507000000000, -0.0001080800000000, -0.0005027400000000 ] - [ 0.0047377000000000, -0.0248935000000000, 0.0155621900000000 ] - [ 0.0000924900000000, -0.0001290300000000, 0.0000046400000000 ] - [ 0.0001203500000000, 0.0001029500000000, 0.0000360700000000 ] - [ -0.0001966800000000, -0.0000353900000000, -0.0000585600000000 ] - [ 0.0000481300000000, -0.0001407300000000, -0.0002105100000000 ] - [ 0.0057558500000000, -0.0040130700000000, -0.0103380900000000 ] - [ 0.0002309800000000, 0.0006141800000000, 0.0002444600000000 ] - [ -0.0007677500000000, -0.0000425000000000, 0.0003072400000000 ] - [ 0.0000049400000000, 0.0000206600000000, 0.0004630500000000 ] - [ -0.0000327100000000, -0.0001013400000000, 0.0004973500000000 ] - [ 0.0000778500000000, -0.0000679300000000, 0.0003503300000000 ] - [ -0.0000433300000000, 0.0000710400000000, -0.0000649100000000 ] - [ 0.0005885800000000, -0.0008035300000000, 0.0003042100000000 ] - [ 0.0000565400000000, -0.0000173400000000, -0.0001008000000000 ] - [ -0.0002776800000000, -0.0001489700000000, 0.0000055400000000 ] - [ 0.0002355300000000, -0.0001822600000000, -0.0000646600000000 ] - [ 0.0003825600000000, 0.0000646300000000, 0.0002161700000000 ] - [ -0.0000658700000000, 0.0000542400000000, -0.0000572200000000 ] - [ 0.0000973700000000, 0.0001388000000000, 0.0000176000000000 ] - [ 0.0000373700000000, 0.0001795600000000, -0.0006236800000000 ] - [ 0.0000530200000000, 0.0001184400000000, 0.0005480200000000 ] - [ -0.0000835900000000, 0.0002698500000000, 0.0010628100000000 ] - [ 0.0002182200000000, 0.0001529700000000, 0.0001723200000000 ] - [ -0.0002393000000000, 0.0000503200000000, 0.0000057300000000 ] - [ 0.0001262500000000, -0.0002428400000000, -0.0000345300000000 ] - [ -0.0000867600000000, 0.0001108500000000, -0.0004033000000000 ] - [ 0.0000810200000000, -0.0001498800000000, -0.0002290100000000 ] - [ 0.0001207200000000, 0.0000036300000000, -0.0003821400000000 ] - [ -0.0001621800000000, 0.0001607200000000, 0.0003221300000000 ] - [ -0.0001609000000000, 0.0002636100000000, 0.0010953200000000 ] - [ 0.0002683200000000, 0.0001112800000000, 0.0004261200000000 ] - [ 0.0002779200000000, 0.0005305800000000, -0.0003877800000000 ] - [ -0.0004885800000000, 0.0000204900000000, -0.0001215300000000 ] - [ 0.0001152100000000, -0.0004422500000000, -0.0000832200000000 ] - [ -0.0002744900000000, -0.0002082000000000, 0.0002972500000000 ] - [ 0.0003121000000000, -0.0001034200000000, -0.0001077300000000 ] - [ -0.0000479100000000, 0.0002728600000000, -0.0000082400000000 ] - [ -0.0002325900000000, 0.0002156500000000, 0.0002659300000000 ] - [ 0.0007195900000000, 0.0002183100000000, 0.0001371300000000 ] - [ -0.0000661900000000, -0.0000169800000000, -0.0006642500000000 ] - [ -0.0001858600000000, 0.0001783100000000, 0.0007625100000000 ] - [ -0.0002082800000000, -0.0002895300000000, 0.0000560300000000 ] - [ -0.0007823800000000, 0.0005289000000000, -0.0002501300000000 ] - [ -0.0043735800000000, -0.0106609200000000, -0.0058067900000000 ] - [ 0.0008785300000000, 0.0006365700000000, -0.0000767000000000 ] - [ 0.0000071300000000, 0.0002471300000000, -0.0004842800000000 ] - [ 0.0000147700000000, -0.0002983900000000, -0.0002242300000000 ] - [ 0.0000005900000000, 0.0001568800000000, 0.0007100900000000 ] - [ 0.0001433800000000, 0.0004200200000000, 0.0004020400000000 ] - [ -0.0006171700000000, -0.0005851200000000, 0.0004194300000000 ] - [ -0.0001627900000000, 0.0001562100000000, 0.0002155500000000 ] - [ 0.0233074400000000, -0.0006945700000000, 0.0008431200000000 ] - [ 0.0009299900000000, 0.0010681100000000, -0.0001213100000000 ] - [ -0.0010824100000000, 0.0004137000000000, 0.0000853300000000 ] - [ -0.0004575700000000, -0.0001143000000000, -0.0000156900000000 ] - [ -0.0004402300000000, 0.0008272900000000, 0.0007543800000000 ] - [ 0.0002078300000000, 0.0001697100000000, 0.0000758900000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000167500000000, -0.0001728400000000, 0.0001466700000000 ] - [ 0.0003741600000000, -0.0001590600000000, -0.0002910800000000 ] - [ -0.0000432000000000, 0.0001453000000000, 0.0001831400000000 ] - [ 0.0002414100000000, 0.0015569300000000, 0.0009952000000000 ] - [ 0.0004001100000000, -0.0000806200000000, 0.0008463300000000 ] - [ 0.0000943400000000, -0.0000388500000000, 0.0002099800000000 ] - [ -0.0000433000000000, 0.0000537200000000, 0.0001811400000000 ] - [ -0.0000526100000000, 0.0000275900000000, 0.0001987700000000 ] - [ -0.0000773400000000, -0.0001400500000000, -0.0002927400000000 ] - [ -0.0000720200000000, -0.0000090400000000, 0.0000866800000000 ] - [ -0.0011173100000000, -0.0016153600000000, -0.0016768600000000 ] - [ 0.0000558300000000, -0.0000565100000000, -0.0000030800000000 ] - [ 0.0024720300000000, 0.0016696900000000, -0.0758290700000000 ] - [ -0.0029931500000000, -0.0004711800000000, -0.0025344600000000 ] - [ 0.0031062500000000, 0.0001273300000000, -0.0025401900000000 ] - [ -0.0005014600000000, 0.0001413300000000, 0.0005626600000000 ] - [ -0.0000242800000000, -0.0004588900000000, 0.0002611500000000 ] - [ 0.0005570100000000, 0.0004703400000000, 0.0008002700000000 ] - [ -0.0003688900000000, 0.0000467800000000, 0.0002556300000000 ] - [ 0.0006655500000000, 0.0002936500000000, 0.0008707200000000 ] - [ -0.0001856100000000, 0.0001459800000000, 0.0001985700000000 ] - [ 0.0002551700000000, 0.0003257500000000, -0.0002496400000000 ] - [ -0.0001325400000000, 0.0004954000000000, -0.0004040000000000 ] - [ 0.0063741100000000, -0.0067301400000000, 0.0033103500000000 ] - [ 0.0001412100000000, 0.0005202300000000, 0.0003020900000000 ] - [ -0.0001609100000000, -0.0012259300000000, -0.0001736400000000 ] - [ 0.0006839100000000, -0.0006394600000000, 0.0002674500000000 ] - [ -0.0005081700000000, 0.0006285400000000, 0.0007273100000000 ] - [ -0.0020916800000000, 0.0021622500000000, 0.0026838100000000 ] - [ 0.0003883300000000, 0.0004641000000000, 0.0003318000000000 ] - [ -0.0001422100000000, -0.0002639200000000, 0.0009176000000000 ] - [ 0.0002674100000000, 0.0000065200000000, 0.0009042800000000 ] - [ -0.0001030700000000, 0.0006472700000000, 0.0013782600000000 ] - [ 0.0001475400000000, 0.0001798800000000, 0.0004283200000000 ] - [ -0.0002035600000000, 0.0000621200000000, 0.0002683300000000 ] - [ -0.0000964500000000, -0.0001047100000000, 0.0001340800000000 ] - [ 0.0000483900000000, 0.0004931300000000, 0.0003881000000000 ] - [ -0.0005501800000000, -0.0001811500000000, 0.0003748200000000 ] - [ 0.0000970900000000, -0.0005089700000000, -0.0000915200000000 ] - [ -0.0007829700000000, 0.0001465500000000, -0.0011627000000000 ] - [ -0.0002581800000000, -0.0006655000000000, -0.0005444800000000 ] - [ 0.0008144200000000, -0.0006024900000000, -0.0007386300000000 ] - [ 0.0009687900000000, 0.0006628000000000, -0.0011452400000000 ] - [ -0.0005605600000000, -0.0000103400000000, -0.0005079100000000 ] - [ 0.0002095500000000, -0.0000723700000000, -0.0001315800000000 ] - [ 0.0001965100000000, -0.0000099500000000, -0.0006788500000000 ] - [ -0.0034815200000000, 0.0000211900000000, -0.0006401500000000 ] - [ 0.0006302300000000, -0.0001920200000000, -0.0001142600000000 ] - [ -0.0003586800000000, -0.0004684800000000, 0.0003523300000000 ] - [ -0.0012664200000000, 0.0015201800000000, 0.0008086600000000 ] - [ -0.0000366500000000, -0.0000750400000000, -0.0006256600000000 ] - [ 0.0016497900000000, -0.0168769700000000, 0.0143078700000000 ] - [ 0.0001544100000000, -0.0001723500000000, -0.0001228300000000 ] - [ 0.0001764700000000, 0.0005777600000000, 0.0000361300000000 ] - [ 0.0000011400000000, -0.0000965600000000, -0.0001001900000000 ] - [ -0.0000339600000000, 0.0000086800000000, 0.0000227400000000 ] - [ -0.0170001800000000, 0.0032595800000000, 0.0443137800000000 ] - [ 0.0005413500000000, 0.0001424500000000, -0.0000190500000000 ] - [ -0.0000227400000000, -0.0004168500000000, 0.0002464200000000 ] - [ -0.0001682100000000, 0.0000082300000000, 0.0000140200000000 ] - [ 0.0000089500000000, -0.0001007700000000, 0.0003436400000000 ] - [ 0.0000602300000000, -0.0001008600000000, 0.0000001500000000 ] - [ 0.0001149900000000, 0.0000425300000000, -0.0000482400000000 ] - [ -0.0011320000000000, 0.0011498500000000, -0.0006744800000000 ] - [ 0.0000588400000000, -0.0000982000000000, -0.0001198400000000 ] - [ -0.0000963900000000, -0.0001482800000000, 0.0002255200000000 ] - [ 0.0000063000000000, 0.0000961400000000, 0.0003929800000000 ] - [ -0.0014808400000000, 0.0012332100000000, -0.0004229200000000 ] - [ -0.0003090300000000, 0.0000640500000000, -0.0002583200000000 ] - [ 0.0002115400000000, 0.0001244500000000, -0.0000961000000000 ] - [ 0.0005116900000000, -0.0007239500000000, -0.0010720900000000 ] - [ -0.0000103300000000, 0.0001115700000000, 0.0004395100000000 ] - [ 0.0002106600000000, -0.0005607600000000, -0.0002982400000000 ] - [ 0.0001907100000000, 0.0002679000000000, -0.0002476700000000 ] - [ -0.0002283900000000, -0.0000428000000000, -0.0001588200000000 ] - [ 0.0002628500000000, -0.0001164500000000, -0.0003367900000000 ] - [ -0.0000277000000000, 0.0000765100000000, -0.0006013800000000 ] - [ -0.0002079700000000, 0.0002145800000000, -0.0008655600000000 ] - [ 0.0000510300000000, 0.0000233500000000, -0.0007259400000000 ] - [ -0.0000955700000000, 0.0000031600000000, 0.0002463000000000 ] - [ 0.0000237100000000, -0.0001343000000000, 0.0000791100000000 ] - [ 0.0001132600000000, -0.0000094800000000, 0.0003075700000000 ] - [ 0.0002817200000000, 0.0001325200000000, -0.0002330400000000 ] - [ -0.0002803100000000, 0.0001045400000000, -0.0002441700000000 ] - [ 0.0001446700000000, -0.0004107200000000, -0.0002972100000000 ] - [ -0.0001919000000000, -0.0000934400000000, -0.0003779600000000 ] - [ 0.0002146100000000, -0.0000914500000000, -0.0000345700000000 ] - [ 0.0000263100000000, 0.0001370200000000, -0.0001432100000000 ] - [ -0.0001595800000000, 0.0000371100000000, 0.0000307000000000 ] - [ -0.0001422300000000, -0.0001820900000000, -0.0000216800000000 ] - [ -0.0003362600000000, 0.0002594700000000, -0.0001168200000000 ] - [ -0.0001068000000000, 0.0001240300000000, 0.0005372900000000 ] - [ 0.0001691600000000, -0.0000487500000000, 0.0002770000000000 ] - [ -0.0007732300000000, 0.0004764700000000, -0.0000860900000000 ] - [ 0.0118937500000000, 0.0128369400000000, 0.0105444100000000 ] - [ 0.0004162000000000, -0.0001006300000000, 0.0001755700000000 ] - [ -0.0001520400000000, 0.0000529000000000, -0.0007033300000000 ] - [ 0.0000235800000000, -0.0001151600000000, -0.0006899400000000 ] - [ 0.0001156500000000, 0.0002679300000000, 0.0004657000000000 ] - [ 0.0000734600000000, 0.0005068200000000, 0.0012866600000000 ] - [ 0.0000323200000000, 0.0001863700000000, 0.0008411800000000 ] - [ 0.0001057600000000, -0.0004108600000000, 0.0010784300000000 ] - [ 0.0005641400000000, 0.0000000800000000, 0.0030214900000000 ] - [ 0.0009016600000000, 0.0012611100000000, 0.0003494800000000 ] - [ -0.0002456200000000, -0.0001222200000000, -0.0002038200000000 ] - [ 0.0000611300000000, -0.0004861900000000, 0.0002137600000000 ] - [ 0.0011910500000000, -0.0004606400000000, 0.0003403200000000 ] - [ -0.0003215100000000, 0.0002717400000000, 0.0001837500000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001313200000000, -0.0000979100000000, -0.0000233800000000 ] - [ -0.0000857500000000, 0.0001318800000000, 0.0001709000000000 ] - [ -0.0001292200000000, 0.0000916200000000, -0.0000620200000000 ] - [ -0.0002468500000000, -0.0015546500000000, -0.0009884100000000 ] - [ -0.0005446800000000, -0.0001402800000000, -0.0008476000000000 ] - [ 0.0001872100000000, 0.0000055200000000, -0.0000803600000000 ] - [ -0.0000908600000000, 0.0001320300000000, -0.0001818300000000 ] - [ 0.0000383700000000, -0.0000387600000000, -0.0002808300000000 ] - [ -0.0000779000000000, -0.0001186900000000, 0.0001694100000000 ] - [ 0.0003051100000000, 0.0000010400000000, -0.0000898500000000 ] - [ 0.0009361800000000, 0.0018340800000000, 0.0015414700000000 ] - [ -0.0000526700000000, 0.0000460700000000, 0.0000883900000000 ] - [ -0.0012570300000000, -0.0007155600000000, 0.0737465700000000 ] - [ 0.0021486800000000, -0.0000145400000000, 0.0023924100000000 ] - [ -0.0022567800000000, -0.0006019300000000, 0.0023894600000000 ] - [ -0.0003021700000000, 0.0003578600000000, -0.0004293100000000 ] - [ 0.0000236600000000, -0.0004761400000000, -0.0001329700000000 ] - [ 0.0002944200000000, 0.0000410100000000, -0.0006535600000000 ] - [ 0.0001529800000000, -0.0002125900000000, 0.0002436800000000 ] - [ -0.0003554400000000, -0.0003207400000000, -0.0002865700000000 ] - [ 0.0000779100000000, 0.0001193600000000, 0.0003617900000000 ] - [ 0.0000274400000000, -0.0002733100000000, -0.0003057900000000 ] - [ -0.0000394100000000, -0.0002199700000000, -0.0001774800000000 ] - [ -0.0063717900000000, 0.0064195600000000, -0.0037754800000000 ] - [ -0.0000257400000000, 0.0004443500000000, -0.0003180400000000 ] - [ -0.0007092900000000, 0.0008439800000000, 0.0001381300000000 ] - [ 0.0000841700000000, 0.0000926900000000, -0.0003082500000000 ] - [ -0.0003662100000000, -0.0001782900000000, -0.0008737300000000 ] - [ 0.0021383700000000, -0.0031306100000000, -0.0028360300000000 ] - [ 0.0004336200000000, 0.0001051900000000, -0.0005082200000000 ] - [ -0.0000688200000000, 0.0000367000000000, 0.0000635700000000 ] - [ -0.0000173300000000, -0.0001329800000000, 0.0000058200000000 ] - [ 0.0000812500000000, -0.0003788600000000, -0.0004371700000000 ] - [ 0.0001712500000000, -0.0001000000000000, -0.0005585300000000 ] - [ 0.0000009400000000, 0.0001915500000000, -0.0003857900000000 ] - [ -0.0000575600000000, -0.0002175300000000, -0.0002963000000000 ] - [ 0.0000286700000000, 0.0005117800000000, -0.0002218400000000 ] - [ -0.0003232500000000, -0.0002450700000000, -0.0002077900000000 ] - [ 0.0007375200000000, -0.0000266000000000, 0.0002304500000000 ] - [ -0.0000778600000000, 0.0002478000000000, 0.0011902100000000 ] - [ 0.0003621100000000, -0.0002715900000000, 0.0005774800000000 ] - [ -0.0000429400000000, 0.0011753000000000, 0.0007554900000000 ] - [ -0.0011759800000000, -0.0009469900000000, 0.0012943800000000 ] - [ 0.0009070900000000, -0.0000075700000000, 0.0006687400000000 ] - [ -0.0002937300000000, 0.0003749300000000, 0.0002478600000000 ] - [ 0.0000833300000000, 0.0000830500000000, -0.0002945700000000 ] - [ 0.0032689700000000, 0.0001300200000000, -0.0002753300000000 ] - [ -0.0006631500000000, -0.0000918900000000, -0.0008162200000000 ] - [ -0.0000495700000000, 0.0004770500000000, -0.0003393700000000 ] - [ 0.0014430400000000, -0.0011761100000000, -0.0008021100000000 ] - [ 0.0000625100000000, 0.0000729500000000, -0.0003894000000000 ] - [ -0.0017110100000000, 0.0171536600000000, -0.0133081000000000 ] - [ 0.0000656800000000, -0.0001694600000000, 0.0001156300000000 ] - [ 0.0000279300000000, -0.0002220600000000, -0.0000401000000000 ] - [ -0.0004139100000000, 0.0000916500000000, 0.0000876700000000 ] - [ 0.0002389400000000, -0.0003610200000000, -0.0000176800000000 ] - [ 0.0162891400000000, -0.0030602300000000, -0.0432757300000000 ] - [ -0.0006605700000000, -0.0002233000000000, -0.0008910800000000 ] - [ 0.0001550200000000, 0.0003352800000000, -0.0011629800000000 ] - [ 0.0000355300000000, 0.0000648500000000, 0.0008998500000000 ] - [ -0.0000147600000000, -0.0000468400000000, 0.0005672500000000 ] - [ 0.0000573400000000, 0.0001841400000000, 0.0008898300000000 ] - [ 0.0003351600000000, 0.0002157000000000, -0.0001537700000000 ] - [ 0.0006626200000000, -0.0008714100000000, 0.0004830400000000 ] - [ -0.0000964800000000, -0.0004317000000000, -0.0000965700000000 ] - [ -0.0003468700000000, -0.0001467300000000, -0.0000113500000000 ] - [ 0.0004662200000000, -0.0003550300000000, -0.0001920300000000 ] - [ 0.0014781100000000, -0.0007007400000000, 0.0006176300000000 ] - [ -0.0000955700000000, -0.0000479700000000, 0.0002359200000000 ] - [ -0.0000139000000000, 0.0002136600000000, 0.0000926600000000 ] - [ -0.0005000700000000, 0.0007298900000000, 0.0000392700000000 ] - [ -0.0000086300000000, -0.0001133700000000, 0.0006039900000000 ] - [ 0.0000013400000000, 0.0002280600000000, 0.0003045500000000 ] - [ 0.0000149900000000, 0.0001026200000000, 0.0002528700000000 ] - [ -0.0001911900000000, 0.0000423900000000, 0.0001563700000000 ] - [ -0.0000652400000000, -0.0002474100000000, 0.0003568600000000 ] - [ 0.0000246900000000, 0.0000736100000000, -0.0002913700000000 ] - [ 0.0000913600000000, -0.0003038700000000, -0.0000284000000000 ] - [ 0.0000589400000000, -0.0000874200000000, -0.0001626100000000 ] - [ -0.0000228600000000, 0.0000593400000000, 0.0006351000000000 ] - [ -0.0000266800000000, -0.0000105500000000, 0.0008085700000000 ] - [ 0.0000152300000000, 0.0000901400000000, 0.0005887300000000 ] - [ 0.0001732200000000, 0.0001314200000000, 0.0000430300000000 ] - [ -0.0001812800000000, 0.0001491300000000, 0.0000637500000000 ] - [ -0.0001805200000000, -0.0001295800000000, 0.0001176400000000 ] - [ -0.0002530600000000, -0.0001989800000000, 0.0005989600000000 ] - [ 0.0002339200000000, -0.0001726900000000, 0.0002618400000000 ] - [ -0.0000419900000000, 0.0003937000000000, 0.0003726200000000 ] - [ -0.0002491100000000, -0.0000151800000000, -0.0000261300000000 ] - [ 0.0003388800000000, 0.0005438500000000, 0.0000234000000000 ] - [ 0.0003346800000000, -0.0002758400000000, -0.0009278300000000 ] - [ 0.0001036000000000, -0.0001115200000000, 0.0004896900000000 ] - [ 0.0000390000000000, -0.0002997000000000, -0.0002588800000000 ] - [ 0.0009752500000000, -0.0001083400000000, 0.0000767000000000 ] - [ -0.0125076200000000, -0.0131080700000000, -0.0105815700000000 ] - [ -0.0002041100000000, -0.0002641700000000, -0.0001762600000000 ] - [ 0.0001643900000000, 0.0000828100000000, -0.0001796400000000 ] - [ -0.0001542800000000, 0.0000296600000000, -0.0002138000000000 ] - [ -0.0000036100000000, -0.0003372300000000, -0.0013497500000000 ] - [ -0.0001871300000000, -0.0004208700000000, -0.0003872100000000 ] - [ -0.0000534200000000, -0.0003252800000000, 0.0000528500000000 ] - [ 0.0000310300000000, 0.0004808900000000, -0.0001787300000000 ] - [ -0.0003218500000000, 0.0002572700000000, -0.0032109900000000 ] - [ -0.0013604500000000, -0.0009972000000000, -0.0005848600000000 ] - [ 0.0002117700000000, -0.0004038500000000, -0.0000172500000000 ] - [ -0.0005169200000000, 0.0001939000000000, -0.0000276000000000 ] - [ -0.0007426100000000, 0.0001904600000000, -0.0001677100000000 ] - [ 0.0003202600000000, 0.0002513200000000, -0.0000084100000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001542900000000, -0.0001149300000000, 0.0000278500000000 ] - [ 0.0001283200000000, -0.0000468100000000, -0.0000006200000000 ] - [ 0.0011105900000000, 0.0000307300000000, -0.0000309000000000 ] - [ 0.0011459000000000, 0.0006717100000000, -0.0011375900000000 ] - [ -0.0000195100000000, -0.0000550500000000, 0.0001056900000000 ] - [ -0.0019823500000000, -0.0010321800000000, 0.0006560500000000 ] - [ -0.0000887200000000, 0.0001130700000000, 0.0000123400000000 ] - [ -0.0000565000000000, -0.0002012600000000, -0.0001916700000000 ] - [ -0.0000149300000000, -0.0001510100000000, 0.0001644000000000 ] - [ 0.0001941100000000, -0.0000053600000000, 0.0000285800000000 ] - [ -0.0001353200000000, 0.0001644700000000, -0.0000908400000000 ] - [ -0.0000449500000000, -0.0000593600000000, 0.0000508700000000 ] - [ 0.0000809000000000, 0.0006026600000000, -0.0002767400000000 ] - [ -0.0004517400000000, -0.0002153400000000, 0.0000168100000000 ] - [ 0.0002629700000000, -0.0004018100000000, -0.0000220000000000 ] - [ 0.0004775600000000, 0.0001095800000000, 0.0003498500000000 ] - [ 0.0001042800000000, 0.0002786900000000, 0.0000821400000000 ] - [ -0.0018671300000000, 0.0026656400000000, 0.0089084200000000 ] - [ -0.0856187600000000, -0.0011426600000000, 0.0056876300000000 ] - [ 0.0005940100000000, -0.0003745100000000, 0.0000956400000000 ] - [ 0.0004969700000000, 0.0004423300000000, 0.0001260500000000 ] - [ 0.0000970600000000, -0.0000772800000000, -0.0002949200000000 ] - [ -0.0006243700000000, -0.0001391100000000, 0.0003370700000000 ] - [ 0.0001813600000000, -0.0000003100000000, -0.0005525300000000 ] - [ 0.0002730400000000, -0.0029011200000000, 0.0010893400000000 ] - [ -0.0000486000000000, -0.0007915000000000, 0.0000887100000000 ] - [ 0.0002363000000000, -0.0004497800000000, 0.0003738600000000 ] - [ -0.0004269700000000, -0.0000618700000000, -0.0000066300000000 ] - [ 0.0001246400000000, -0.0005044600000000, -0.0000145300000000 ] - [ 0.0004031900000000, 0.0002476200000000, -0.0001700100000000 ] - [ 0.0000927900000000, -0.0000409500000000, 0.0005213300000000 ] - [ -0.0002667400000000, -0.0007282800000000, 0.0009069200000000 ] - [ -0.0000210100000000, -0.0000126900000000, 0.0009838100000000 ] - [ 0.0006624400000000, -0.0003406400000000, -0.0003951100000000 ] - [ -0.0003090600000000, 0.0002160000000000, -0.0000718300000000 ] - [ -0.0007099900000000, -0.0057941900000000, -0.0047112300000000 ] - [ -0.0002264600000000, 0.0012303000000000, 0.0000766900000000 ] - [ -0.0018045400000000, 0.0004597800000000, -0.0002767800000000 ] - [ 0.0008828500000000, -0.0004266800000000, 0.0001147400000000 ] - [ -0.0010636600000000, 0.0005438700000000, -0.0000184600000000 ] - [ 0.0001931400000000, 0.0002634800000000, 0.0033495400000000 ] - [ 0.0008342300000000, 0.0001750900000000, 0.0003445000000000 ] - [ 0.0000952900000000, -0.0001867200000000, 0.0001080400000000 ] - [ 0.0000807200000000, 0.0000846800000000, 0.0000780400000000 ] - [ 0.0001820000000000, 0.0004729000000000, -0.0001351100000000 ] - [ 0.0002653500000000, 0.0002296700000000, -0.0000756700000000 ] - [ 0.0001363300000000, 0.0000730600000000, -0.0004476500000000 ] - [ -0.0002606900000000, 0.0001316800000000, -0.0003776400000000 ] - [ -0.0002057800000000, 0.0000118100000000, 0.0000193300000000 ] - [ 0.0000031500000000, 0.0001837100000000, 0.0000663300000000 ] - [ -0.0007483000000000, -0.0008493100000000, -0.0017910400000000 ] - [ 0.0000474000000000, -0.0000827100000000, 0.0005208300000000 ] - [ 0.0000394000000000, -0.0005336300000000, -0.0003051700000000 ] - [ 0.0005441200000000, 0.0001133800000000, -0.0000078200000000 ] - [ -0.0005946600000000, 0.0002080100000000, -0.0004558100000000 ] - [ -0.0001626100000000, 0.0000210600000000, -0.0001248300000000 ] - [ -0.0001333500000000, -0.0000233900000000, -0.0001618500000000 ] - [ -0.0000752800000000, -0.0000746200000000, -0.0004453900000000 ] - [ 0.0003512800000000, 0.0000185700000000, -0.0003443900000000 ] - [ -0.0006296400000000, 0.0002380300000000, 0.0003996800000000 ] - [ -0.0004536000000000, -0.0001116600000000, 0.0005984300000000 ] - [ 0.0499574400000000, -0.0136261800000000, 0.0093747400000000 ] - [ 0.0031981200000000, 0.0012151000000000, -0.0013064500000000 ] - [ -0.0000081100000000, 0.0000342200000000, -0.0003624900000000 ] - [ -0.0000236400000000, -0.0002538500000000, -0.0001318900000000 ] - [ -0.0001543000000000, -0.0001960900000000, 0.0001626600000000 ] - [ 0.0038565500000000, 0.0005387100000000, -0.0005498500000000 ] - [ -0.0001988800000000, 0.0004122000000000, 0.0001725300000000 ] - [ -0.0003411100000000, 0.0001993100000000, 0.0001156400000000 ] - [ 0.0288229800000000, 0.0182895600000000, -0.0193315300000000 ] - [ 0.0000228000000000, 0.0000536500000000, -0.0005916900000000 ] - [ 0.0009524800000000, -0.0002420300000000, 0.0003423100000000 ] - [ -0.0000594400000000, -0.0001652900000000, -0.0000524700000000 ] - [ -0.0002185500000000, 0.0002739300000000, -0.0000810200000000 ] - [ -0.0001996400000000, -0.0002715600000000, -0.0000334400000000 ] - [ 0.0018241900000000, -0.0002624700000000, -0.0007585600000000 ] - [ -0.0003321700000000, 0.0013044300000000, 0.0000773300000000 ] - [ -0.0002396200000000, 0.0001825800000000, -0.0003859400000000 ] - [ -0.0000041100000000, 0.0003006300000000, -0.0005061200000000 ] - [ 0.0000437200000000, 0.0002223500000000, 0.0001668800000000 ] - [ -0.0000669600000000, -0.0000090700000000, 0.0003430800000000 ] - [ 0.0000517500000000, 0.0000283500000000, 0.0004486300000000 ] - [ 0.0003086700000000, 0.0000875700000000, -0.0001475800000000 ] - [ 0.0002143100000000, 0.0005667100000000, 0.0011564200000000 ] - [ -0.0004120800000000, -0.0000985000000000, -0.0003076400000000 ] - [ -0.0004465600000000, 0.0000313500000000, 0.0001938300000000 ] - [ 0.0002888300000000, -0.0003558400000000, 0.0001286000000000 ] - [ 0.0012484300000000, 0.0007679800000000, -0.0006262100000000 ] - [ -0.0001983300000000, 0.0000608900000000, -0.0001177900000000 ] - [ 0.0001703700000000, 0.0000263100000000, -0.0000502400000000 ] - [ -0.0001047600000000, 0.0000065500000000, -0.0003921800000000 ] - [ 0.0000459700000000, -0.0003775500000000, 0.0002239700000000 ] - [ 0.0001161700000000, -0.0001584400000000, -0.0000937800000000 ] - [ 0.0001771300000000, 0.0002263500000000, -0.0000095100000000 ] - [ -0.0002263200000000, 0.0000676400000000, 0.0000648600000000 ] - [ 0.0001055800000000, -0.0002161200000000, 0.0000194100000000 ] - [ 0.0001355700000000, -0.0001919800000000, -0.0002273200000000 ] - [ 0.0001697600000000, -0.0001037800000000, -0.0009676500000000 ] - [ -0.0000950900000000, -0.0000207100000000, -0.0003357500000000 ] - [ 0.0000690900000000, -0.0001640600000000, 0.0005178000000000 ] - [ 0.0007773500000000, -0.0002099000000000, 0.0008349700000000 ] - [ -0.0001282900000000, 0.0000885400000000, 0.0002667600000000 ] - [ 0.0001468300000000, 0.0001433500000000, -0.0001060800000000 ] - [ -0.0001762700000000, 0.0000400200000000, -0.0001728200000000 ] - [ -0.0001988300000000, -0.0001670800000000, -0.0005711200000000 ] - [ -0.0001174500000000, -0.0002192500000000, 0.0001609600000000 ] - [ 0.0001471500000000, -0.0001117400000000, 0.0000516300000000 ] - [ -0.0000228700000000, 0.0001827900000000, 0.0000394100000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000033100000000, -0.0001564800000000, 0.0000978100000000 ] - [ 0.0001580600000000, 0.0000148000000000, -0.0001193400000000 ] - [ -0.0012844100000000, 0.0001979200000000, 0.0001572200000000 ] - [ -0.0011399700000000, -0.0006786200000000, 0.0011334100000000 ] - [ -0.0001044100000000, -0.0001651700000000, -0.0001032400000000 ] - [ 0.0022623700000000, 0.0010130500000000, -0.0005388600000000 ] - [ -0.0000510900000000, 0.0000769400000000, -0.0000154100000000 ] - [ 0.0000532400000000, 0.0001956700000000, 0.0001144700000000 ] - [ -0.0001440700000000, -0.0001151300000000, -0.0002908700000000 ] - [ 0.0000400900000000, -0.0000221800000000, -0.0000258900000000 ] - [ -0.0000265300000000, 0.0000730500000000, -0.0000341800000000 ] - [ 0.0000414000000000, 0.0000514000000000, 0.0000256600000000 ] - [ -0.0000572700000000, 0.0003287700000000, 0.0001938600000000 ] - [ -0.0003447600000000, -0.0002259100000000, -0.0001038100000000 ] - [ 0.0005356500000000, -0.0000491200000000, -0.0000725800000000 ] - [ -0.0012643700000000, 0.0003503400000000, -0.0002622300000000 ] - [ -0.0000883500000000, -0.0011836000000000, 0.0000050300000000 ] - [ 0.0026632400000000, -0.0021678500000000, -0.0087945600000000 ] - [ 0.0841120900000000, 0.0022413500000000, -0.0067335700000000 ] - [ -0.0003097700000000, 0.0003619300000000, 0.0004699100000000 ] - [ -0.0005838000000000, -0.0001946600000000, 0.0004218300000000 ] - [ 0.0001613800000000, 0.0001189400000000, -0.0002558100000000 ] - [ 0.0004651800000000, 0.0003661500000000, -0.0008801500000000 ] - [ -0.0002954900000000, -0.0002620500000000, -0.0000045900000000 ] - [ -0.0001493300000000, 0.0038151500000000, -0.0010597300000000 ] - [ -0.0007689900000000, 0.0004586400000000, -0.0000670900000000 ] - [ 0.0004751000000000, -0.0000811900000000, -0.0003588900000000 ] - [ -0.0003944300000000, 0.0004657700000000, -0.0002064600000000 ] - [ -0.0000433900000000, -0.0004046900000000, -0.0002051700000000 ] - [ 0.0003644500000000, 0.0002970000000000, -0.0000526300000000 ] - [ -0.0003020400000000, -0.0001398500000000, 0.0004285100000000 ] - [ 0.0005320300000000, 0.0006492600000000, 0.0000428500000000 ] - [ -0.0000098500000000, 0.0002716200000000, -0.0000427100000000 ] - [ -0.0003767400000000, 0.0004072300000000, 0.0002672800000000 ] - [ 0.0001171500000000, 0.0000312300000000, -0.0000625400000000 ] - [ 0.0006104000000000, 0.0055084000000000, 0.0045895500000000 ] - [ 0.0003102700000000, -0.0002887800000000, 0.0001488600000000 ] - [ 0.0009682400000000, -0.0008455600000000, 0.0004960700000000 ] - [ -0.0001206300000000, -0.0000836900000000, 0.0000972500000000 ] - [ 0.0002492100000000, -0.0001912000000000, 0.0000022700000000 ] - [ -0.0000793800000000, -0.0011461800000000, -0.0033783600000000 ] - [ -0.0001183800000000, 0.0003896100000000, -0.0003709400000000 ] - [ -0.0002995200000000, -0.0000544500000000, 0.0000223200000000 ] - [ 0.0002288900000000, -0.0001228300000000, 0.0000566700000000 ] - [ -0.0002584400000000, -0.0001900700000000, 0.0002563500000000 ] - [ -0.0000235600000000, -0.0001209100000000, -0.0008611900000000 ] - [ -0.0003337900000000, 0.0001176000000000, -0.0005088500000000 ] - [ 0.0002066900000000, -0.0004030800000000, -0.0005735600000000 ] - [ -0.0001875400000000, 0.0000028700000000, -0.0000103700000000 ] - [ 0.0001960500000000, 0.0001554800000000, -0.0000514000000000 ] - [ 0.0007610900000000, 0.0008460400000000, 0.0007702200000000 ] - [ -0.0000584600000000, 0.0000841900000000, 0.0005019100000000 ] - [ 0.0001691400000000, 0.0002025200000000, 0.0002962600000000 ] - [ -0.0003369100000000, 0.0002432900000000, 0.0000081900000000 ] - [ 0.0001811100000000, -0.0002109800000000, 0.0004490500000000 ] - [ 0.0003675600000000, -0.0003810900000000, 0.0001312500000000 ] - [ 0.0001456200000000, 0.0001872800000000, -0.0007183100000000 ] - [ -0.0000623500000000, -0.0000128600000000, -0.0004457800000000 ] - [ -0.0002207200000000, -0.0001029800000000, -0.0005409200000000 ] - [ 0.0005026700000000, -0.0001638800000000, 0.0004854700000000 ] - [ 0.0004459100000000, -0.0000546600000000, 0.0002942800000000 ] - [ -0.0479409700000000, 0.0130991000000000, -0.0078539200000000 ] - [ -0.0027107400000000, -0.0011349900000000, 0.0011012500000000 ] - [ -0.0004617100000000, 0.0002293300000000, 0.0001378100000000 ] - [ -0.0000018900000000, -0.0002864000000000, -0.0000946500000000 ] - [ -0.0003002200000000, -0.0000963600000000, 0.0000645500000000 ] - [ -0.0033541400000000, -0.0007540000000000, 0.0009606100000000 ] - [ 0.0002006300000000, 0.0001128100000000, 0.0000527300000000 ] - [ -0.0000517700000000, -0.0001882400000000, -0.0001363500000000 ] - [ -0.0292604200000000, -0.0184778300000000, 0.0200498800000000 ] - [ -0.0000154700000000, -0.0000618400000000, -0.0004617000000000 ] - [ -0.0009647900000000, 0.0002425900000000, 0.0007078800000000 ] - [ 0.0002733800000000, -0.0001795100000000, 0.0000593600000000 ] - [ 0.0004313200000000, 0.0000918700000000, 0.0000859600000000 ] - [ -0.0002207500000000, 0.0002711700000000, 0.0000303300000000 ] - [ -0.0016188000000000, -0.0001061400000000, 0.0007527500000000 ] - [ 0.0003394900000000, -0.0011501900000000, -0.0009483900000000 ] - [ 0.0001076700000000, -0.0002787100000000, -0.0004902400000000 ] - [ 0.0001391200000000, -0.0003759900000000, -0.0003653900000000 ] - [ -0.0001813400000000, -0.0001515700000000, 0.0007090000000000 ] - [ 0.0000639000000000, -0.0001511700000000, 0.0005384600000000 ] - [ 0.0000778500000000, 0.0000645000000000, 0.0004220100000000 ] - [ 0.0001465500000000, 0.0001808900000000, -0.0000463600000000 ] - [ -0.0006839900000000, -0.0003160200000000, -0.0013511200000000 ] - [ 0.0004012100000000, -0.0004474800000000, 0.0001149800000000 ] - [ -0.0000072700000000, -0.0003215900000000, 0.0000540000000000 ] - [ 0.0001676800000000, 0.0000838900000000, 0.0001191800000000 ] - [ -0.0012509600000000, -0.0002432600000000, 0.0008669600000000 ] - [ -0.0002058100000000, -0.0000504700000000, 0.0001117700000000 ] - [ 0.0000334400000000, 0.0003230300000000, 0.0000485000000000 ] - [ 0.0001146000000000, -0.0000134100000000, -0.0006561900000000 ] - [ -0.0000532200000000, 0.0003751100000000, 0.0008270800000000 ] - [ 0.0000904800000000, -0.0001777800000000, 0.0001153400000000 ] - [ 0.0000324100000000, 0.0001406500000000, 0.0000034600000000 ] - [ -0.0001926200000000, -0.0000737300000000, -0.0000783200000000 ] - [ 0.0001082400000000, -0.0001474300000000, -0.0000185900000000 ] - [ -0.0001177700000000, 0.0003499100000000, -0.0006394900000000 ] - [ -0.0003053800000000, 0.0000195200000000, 0.0000833100000000 ] - [ 0.0002243100000000, -0.0000637000000000, -0.0005362300000000 ] - [ -0.0002011000000000, 0.0002424200000000, 0.0003543600000000 ] - [ -0.0007916900000000, 0.0000503500000000, 0.0000416700000000 ] - [ 0.0002619100000000, -0.0000044100000000, 0.0006010000000000 ] - [ 0.0003057300000000, 0.0001156200000000, -0.0001392300000000 ] - [ -0.0002857200000000, 0.0002190600000000, -0.0000741500000000 ] - [ 0.0001739400000000, -0.0003731000000000, 0.0003322200000000 ] - [ -0.0003459900000000, -0.0000654700000000, 0.0000314100000000 ] - [ 0.0003087600000000, -0.0001704100000000, 0.0001435300000000 ] - [ 0.0000330600000000, 0.0003455600000000, 0.0001551300000000 ]- atom: 19 displacement: [ -0.0049999999963397, 0.0086602540399577, 0.0000000000000000 ] forces: - [ 0.0001788800000000, 0.0000171800000000, 0.0002308800000000 ] - [ 0.0001693600000000, 0.0001011600000000, -0.0003241200000000 ] - [ 0.0000514700000000, -0.0002027200000000, 0.0003586900000000 ] - [ -0.0005498900000000, -0.0006784500000000, 0.0010738900000000 ] - [ -0.0001557500000000, -0.0001221800000000, -0.0001732400000000 ] - [ 0.0006189800000000, 0.0028164700000000, -0.0013605600000000 ] - [ -0.0000311100000000, 0.0000619600000000, -0.0000481500000000 ] - [ -0.0000273600000000, 0.0001174000000000, 0.0000589800000000 ] - [ -0.0001545800000000, -0.0001411400000000, -0.0002770900000000 ] - [ 0.0000737900000000, -0.0000408100000000, -0.0000745100000000 ] - [ -0.0000906800000000, 0.0001321100000000, -0.0000315100000000 ] - [ 0.0000691400000000, 0.0000890100000000, -0.0000272600000000 ] - [ -0.0000444300000000, 0.0002700700000000, 0.0001552800000000 ] - [ -0.0002560000000000, -0.0001969800000000, -0.0001768600000000 ] - [ 0.0000399000000000, -0.0004676400000000, -0.0005800600000000 ] - [ -0.0009632700000000, 0.0005994200000000, -0.0001517700000000 ] - [ -0.0001691000000000, -0.0011925600000000, 0.0003248400000000 ] - [ 0.0024740300000000, -0.0017688800000000, -0.0062714300000000 ] - [ 0.0402986600000000, -0.0578375000000000, 0.0074619800000000 ] - [ 0.0000397000000000, 0.0005488600000000, 0.0006835800000000 ] - [ -0.0004773400000000, 0.0002709500000000, 0.0004627900000000 ] - [ 0.0001308800000000, 0.0001061800000000, -0.0002569100000000 ] - [ 0.0004154100000000, -0.0028778400000000, -0.0081779300000000 ] - [ -0.0003526500000000, -0.0000330600000000, -0.0002251600000000 ] - [ -0.0066828600000000, 0.0025833800000000, 0.0001891600000000 ] - [ -0.0006553300000000, 0.0011680500000000, 0.0002563000000000 ] - [ -0.0004890600000000, 0.0001840700000000, 0.0003856100000000 ] - [ -0.0004557700000000, 0.0002630300000000, -0.0002275800000000 ] - [ -0.0000249600000000, -0.0003649800000000, -0.0002075500000000 ] - [ 0.0003187000000000, 0.0002765900000000, -0.0001076600000000 ] - [ -0.0002654200000000, -0.0000539200000000, 0.0004786200000000 ] - [ -0.0001710100000000, 0.0000348600000000, 0.0007048200000000 ] - [ -0.0000667700000000, 0.0002260100000000, 0.0002657700000000 ] - [ 0.0001622900000000, 0.0007024300000000, 0.0000348500000000 ] - [ -0.0000743300000000, 0.0000798500000000, -0.0000723400000000 ] - [ -0.0015092800000000, -0.0017639300000000, 0.0017829400000000 ] - [ 0.0001617200000000, 0.0001958100000000, 0.0000130800000000 ] - [ 0.0005008200000000, -0.0003571000000000, 0.0000011200000000 ] - [ 0.0002145600000000, 0.0000069000000000, -0.0000581000000000 ] - [ 0.0000024700000000, -0.0001094600000000, 0.0000466800000000 ] - [ 0.0017561600000000, -0.0007460700000000, -0.0017164500000000 ] - [ 0.0007280700000000, 0.0008947300000000, -0.0006390800000000 ] - [ -0.0001628200000000, -0.0000253900000000, -0.0001091500000000 ] - [ 0.0002168400000000, 0.0000020800000000, -0.0000149300000000 ] - [ 0.0000498100000000, -0.0008271900000000, 0.0000350000000000 ] - [ 0.0002613300000000, -0.0001142800000000, -0.0004812800000000 ] - [ -0.0002038300000000, 0.0001644600000000, -0.0005744300000000 ] - [ 0.0001082900000000, -0.0003356300000000, -0.0006529800000000 ] - [ -0.0001985200000000, -0.0001335000000000, -0.0000332300000000 ] - [ 0.0001572400000000, 0.0001511600000000, 0.0000273400000000 ] - [ 0.0009098400000000, 0.0008890000000000, 0.0008204600000000 ] - [ -0.0001249200000000, 0.0001866200000000, 0.0006733700000000 ] - [ 0.0001930800000000, -0.0000205900000000, 0.0001414900000000 ] - [ 0.0003357600000000, -0.0001797900000000, 0.0000803000000000 ] - [ 0.0006395600000000, 0.0004838700000000, 0.0003223300000000 ] - [ 0.0000100800000000, -0.0003336700000000, 0.0004095200000000 ] - [ 0.0000541600000000, 0.0000862300000000, -0.0005992000000000 ] - [ -0.0001384100000000, -0.0000655700000000, -0.0004108800000000 ] - [ 0.0002363100000000, 0.0005812100000000, 0.0005424900000000 ] - [ 0.0008383400000000, -0.0002510400000000, 0.0003839600000000 ] - [ 0.0005112000000000, -0.0002037700000000, 0.0001478000000000 ] - [ -0.0356215900000000, 0.0118484000000000, -0.0059539400000000 ] - [ 0.0001875500000000, 0.0349679500000000, -0.0010572400000000 ] - [ -0.0005412100000000, 0.0001135000000000, -0.0000059900000000 ] - [ 0.0000255200000000, -0.0004581700000000, -0.0001122900000000 ] - [ -0.0002457300000000, -0.0001661100000000, 0.0000537200000000 ] - [ -0.0017001300000000, 0.0056050000000000, 0.0100732100000000 ] - [ 0.0002211600000000, -0.0001153600000000, 0.0001090000000000 ] - [ -0.0002797500000000, -0.0002678400000000, 0.0000134000000000 ] - [ -0.0006571500000000, 0.0041437600000000, -0.0002777600000000 ] - [ 0.0000438900000000, -0.0000517800000000, -0.0005202600000000 ] - [ 0.0008379500000000, -0.0006744900000000, 0.0001347900000000 ] - [ 0.0002153600000000, -0.0001940000000000, 0.0000453500000000 ] - [ 0.0002062900000000, 0.0001086200000000, 0.0001248600000000 ] - [ -0.0002028900000000, 0.0001272900000000, 0.0000204600000000 ] - [ -0.0007696700000000, -0.0001202400000000, 0.0009603000000000 ] - [ 0.0007528900000000, 0.0003782400000000, -0.0013527700000000 ] - [ -0.0001761300000000, -0.0005575100000000, -0.0005661500000000 ] - [ 0.0001893500000000, -0.0001527800000000, -0.0004808100000000 ] - [ -0.0000618000000000, 0.0000870500000000, 0.0005384000000000 ] - [ 0.0000461000000000, -0.0001578700000000, 0.0005299200000000 ] - [ 0.0000965000000000, 0.0000081600000000, 0.0003970200000000 ] - [ 0.0002433600000000, 0.0001287500000000, -0.0000869200000000 ] - [ -0.0002528100000000, 0.0004122100000000, -0.0000209600000000 ] - [ 0.0000956300000000, -0.0004738400000000, -0.0000548000000000 ] - [ -0.0002239000000000, -0.0003839200000000, 0.0000129900000000 ] - [ 0.0002016200000000, -0.0000059700000000, 0.0000634700000000 ] - [ 0.0003233000000000, 0.0006805100000000, 0.0014417600000000 ] - [ -0.0000997300000000, 0.0002221300000000, -0.0002994800000000 ] - [ 0.0000234400000000, 0.0002947400000000, 0.0000422600000000 ] - [ -0.0001420700000000, -0.0001263200000000, -0.0003074500000000 ] - [ 0.0000489400000000, 0.0003593700000000, 0.0003059200000000 ] - [ 0.0000340000000000, 0.0010931900000000, 0.0007756900000000 ] - [ 0.0001547100000000, 0.0002023200000000, 0.0001330400000000 ] - [ -0.0001919400000000, -0.0000577800000000, -0.0000342200000000 ] - [ 0.0000889700000000, -0.0001612300000000, 0.0000288500000000 ] - [ -0.0000547800000000, 0.0001803800000000, -0.0004698300000000 ] - [ -0.0002853700000000, -0.0000133500000000, -0.0000519800000000 ] - [ 0.0001144000000000, -0.0001051400000000, -0.0004537400000000 ] - [ -0.0001982800000000, 0.0002248700000000, 0.0003693700000000 ] - [ -0.0007452500000000, 0.0000897900000000, 0.0000287500000000 ] - [ 0.0000326400000000, -0.0000805100000000, 0.0006960700000000 ] - [ 0.0002705400000000, 0.0000936700000000, -0.0000952300000000 ] - [ -0.0002199500000000, 0.0002013400000000, 0.0000048500000000 ] - [ -0.0001930900000000, -0.0001912500000000, -0.0000720400000000 ] - [ -0.0003161100000000, -0.0000333400000000, 0.0004641400000000 ] - [ 0.0002630500000000, -0.0002050400000000, 0.0002041900000000 ] - [ 0.0000308100000000, 0.0003372100000000, 0.0002095300000000 ]- atom: 19 displacement: [ 0.0049999999963397, -0.0086602540399577, 0.0000000000000000 ] forces: - [ -0.0003313900000000, -0.0002895300000000, -0.0001064400000000 ] - [ 0.0001190900000000, -0.0001312200000000, 0.0002055400000000 ] - [ -0.0002253700000000, 0.0004354300000000, -0.0002372400000000 ] - [ 0.0005479400000000, 0.0006706000000000, -0.0010779000000000 ] - [ 0.0000300800000000, -0.0000984000000000, 0.0001737300000000 ] - [ -0.0003305200000000, -0.0028763000000000, 0.0015099500000000 ] - [ -0.0001099400000000, 0.0001292400000000, 0.0000450200000000 ] - [ 0.0000242600000000, -0.0001222000000000, -0.0001360400000000 ] - [ -0.0000056700000000, -0.0001269900000000, 0.0001509800000000 ] - [ 0.0001622700000000, 0.0000143400000000, 0.0000776100000000 ] - [ -0.0000713700000000, 0.0001077100000000, -0.0000947100000000 ] - [ -0.0000729700000000, -0.0000956000000000, 0.0001032800000000 ] - [ 0.0000657700000000, 0.0006447700000000, -0.0002428200000000 ] - [ -0.0005196900000000, -0.0002382600000000, 0.0000836400000000 ] - [ 0.0007403100000000, 0.0000317900000000, 0.0004763400000000 ] - [ 0.0001912300000000, -0.0001465200000000, 0.0002485500000000 ] - [ 0.0001807800000000, 0.0003027100000000, -0.0002318700000000 ] - [ -0.0017009100000000, 0.0022409400000000, 0.0063770400000000 ] - [ -0.0416501100000000, 0.0560393900000000, -0.0069588700000000 ] - [ 0.0002475100000000, -0.0005825000000000, -0.0001276700000000 ] - [ 0.0003996600000000, -0.0000144700000000, 0.0000834600000000 ] - [ 0.0001314400000000, -0.0000481900000000, -0.0002949000000000 ] - [ -0.0005755400000000, 0.0030964400000000, 0.0076088100000000 ] - [ 0.0002538000000000, -0.0002393400000000, -0.0003309000000000 ] - [ 0.0067823400000000, -0.0016656100000000, -0.0001703400000000 ] - [ -0.0001404900000000, -0.0015041700000000, -0.0002415500000000 ] - [ 0.0011947000000000, -0.0007048100000000, -0.0003766800000000 ] - [ -0.0003462300000000, 0.0001355400000000, 0.0000180400000000 ] - [ 0.0001014400000000, -0.0005246200000000, -0.0000075600000000 ] - [ 0.0004339100000000, 0.0002505300000000, -0.0001092400000000 ] - [ 0.0000403100000000, -0.0001217200000000, 0.0004681900000000 ] - [ 0.0004394800000000, -0.0001288400000000, 0.0002468500000000 ] - [ 0.0000474700000000, 0.0000460900000000, 0.0006730300000000 ] - [ 0.0001247400000000, -0.0006210000000000, -0.0001585800000000 ] - [ -0.0001303400000000, 0.0001636500000000, -0.0000623200000000 ] - [ 0.0014290500000000, 0.0014466400000000, -0.0019048000000000 ] - [ -0.0000807800000000, 0.0007201400000000, 0.0002077700000000 ] - [ -0.0013095700000000, -0.0000226300000000, 0.0002110800000000 ] - [ 0.0005328400000000, -0.0005001000000000, 0.0002672400000000 ] - [ -0.0008051600000000, 0.0004585400000000, -0.0000585800000000 ] - [ -0.0016257000000000, -0.0001149800000000, 0.0017050100000000 ] - [ -0.0000262500000000, -0.0003467600000000, 0.0006261400000000 ] - [ -0.0000562800000000, -0.0002081900000000, 0.0002357100000000 ] - [ 0.0000946700000000, -0.0000615400000000, 0.0001428500000000 ] - [ -0.0001164800000000, 0.0011123700000000, 0.0000862900000000 ] - [ -0.0000127700000000, 0.0002347400000000, -0.0004528700000000 ] - [ -0.0000114000000000, 0.0000205300000000, -0.0003774500000000 ] - [ -0.0001457700000000, 0.0000513000000000, -0.0002943000000000 ] - [ -0.0002058500000000, 0.0001522200000000, 0.0000418300000000 ] - [ 0.0000496000000000, 0.0001983600000000, -0.0000150700000000 ] - [ -0.0008980600000000, -0.0008952700000000, -0.0018366500000000 ] - [ 0.0001153000000000, -0.0001861600000000, 0.0003393700000000 ] - [ 0.0000209700000000, -0.0003188000000000, -0.0001493800000000 ] - [ -0.0001319300000000, 0.0005467500000000, -0.0000819600000000 ] - [ -0.0010553700000000, -0.0004861800000000, -0.0003305500000000 ] - [ 0.0001957400000000, -0.0000280600000000, -0.0004068700000000 ] - [ -0.0000435800000000, 0.0000724300000000, -0.0002771700000000 ] - [ 0.0000054500000000, -0.0000207900000000, -0.0004725600000000 ] - [ -0.0001095400000000, -0.0006580900000000, -0.0014093900000000 ] - [ -0.0009665200000000, 0.0003225100000000, 0.0004967400000000 ] - [ -0.0005242400000000, 0.0000392200000000, 0.0007399600000000 ] - [ 0.0367071800000000, -0.0118143500000000, 0.0071316300000000 ] - [ 0.0003022500000000, -0.0332129400000000, 0.0006500500000000 ] - [ 0.0000794600000000, 0.0001598800000000, -0.0002214300000000 ] - [ -0.0000586600000000, -0.0000821400000000, -0.0001174000000000 ] - [ -0.0002038800000000, -0.0001328300000000, 0.0001753300000000 ] - [ 0.0021450200000000, -0.0058075000000000, -0.0097845500000000 ] - [ -0.0002299300000000, 0.0006465200000000, 0.0001218400000000 ] - [ -0.0001234600000000, 0.0002814300000000, -0.0000367400000000 ] - [ 0.0010377900000000, -0.0036660800000000, 0.0001121900000000 ] - [ -0.0000352900000000, 0.0000429700000000, -0.0005220500000000 ] - [ -0.0008604300000000, 0.0006840500000000, 0.0009085200000000 ] - [ -0.0000002500000000, -0.0001560100000000, -0.0000410800000000 ] - [ 0.0000059600000000, 0.0002648500000000, -0.0001234200000000 ] - [ -0.0002226300000000, -0.0001268400000000, -0.0000241000000000 ] - [ 0.0009785300000000, -0.0002516500000000, -0.0009530500000000 ] - [ -0.0007410100000000, -0.0002313500000000, 0.0004920900000000 ] - [ 0.0000505400000000, 0.0004656200000000, -0.0003035400000000 ] - [ -0.0000579000000000, 0.0000816600000000, -0.0003836000000000 ] - [ -0.0000711900000000, -0.0000155100000000, 0.0003307900000000 ] - [ -0.0000522400000000, 0.0000017200000000, 0.0003442200000000 ] - [ 0.0000278500000000, 0.0000814600000000, 0.0004634400000000 ] - [ 0.0002174400000000, 0.0001316700000000, -0.0001103800000000 ] - [ -0.0002136600000000, -0.0001484500000000, -0.0001759700000000 ] - [ -0.0001169800000000, -0.0000739400000000, -0.0001430500000000 ] - [ -0.0002248500000000, 0.0000905200000000, 0.0002376800000000 ] - [ 0.0002601700000000, -0.0002576500000000, 0.0001892300000000 ] - [ -0.0003320500000000, -0.0001570100000000, -0.0011939900000000 ] - [ -0.0003152500000000, -0.0002104900000000, 0.0002933700000000 ] - [ 0.0001870700000000, 0.0000623600000000, -0.0000464800000000 ] - [ 0.0001545800000000, 0.0001217700000000, -0.0007339600000000 ] - [ -0.0000552300000000, -0.0003575800000000, 0.0007313800000000 ] - [ 0.0001780900000000, -0.0014348400000000, -0.0007458100000000 ] - [ 0.0000557900000000, 0.0001719100000000, -0.0001404600000000 ] - [ -0.0002313900000000, 0.0000531400000000, 0.0000208900000000 ] - [ 0.0001272400000000, -0.0002066900000000, -0.0000286500000000 ] - [ 0.0000681800000000, -0.0000233200000000, -0.0003920000000000 ] - [ 0.0001542000000000, -0.0000690700000000, -0.0008207300000000 ] - [ 0.0000167000000000, 0.0000281000000000, -0.0004106800000000 ] - [ 0.0000733400000000, -0.0001485200000000, 0.0004956700000000 ] - [ 0.0007284600000000, -0.0002440800000000, 0.0008414200000000 ] - [ 0.0000945700000000, 0.0001623300000000, 0.0001581500000000 ] - [ 0.0001852700000000, 0.0001563400000000, -0.0001497900000000 ] - [ -0.0002376300000000, 0.0000679500000000, -0.0002536600000000 ] - [ 0.0001559900000000, -0.0003493500000000, -0.0001798300000000 ] - [ -0.0001424400000000, -0.0002582400000000, -0.0002672700000000 ] - [ 0.0001972100000000, -0.0000718700000000, -0.0000015000000000 ] - [ -0.0000288000000000, 0.0001950000000000, -0.0000095600000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001502900000000, -0.0001883200000000, -0.0000724700000000 ] - [ 0.0001074100000000, -0.0002706800000000, -0.0000628300000000 ] - [ -0.0012636500000000, 0.0007540200000000, -0.0002741000000000 ] - [ -0.0000002400000000, 0.0004639400000000, -0.0009106200000000 ] - [ -0.0000045200000000, -0.0001051700000000, 0.0002887000000000 ] - [ 0.0007547400000000, -0.0019995400000000, 0.0001332900000000 ] - [ -0.0000757300000000, 0.0000722800000000, 0.0001722200000000 ] - [ -0.0000060100000000, 0.0001106100000000, 0.0001302200000000 ] - [ 0.0001259200000000, -0.0002666000000000, -0.0000960900000000 ] - [ 0.0001082900000000, 0.0000382600000000, 0.0001499500000000 ] - [ -0.0002496200000000, 0.0002919000000000, -0.0000285200000000 ] - [ -0.0000095500000000, 0.0001549500000000, 0.0003146600000000 ] - [ 0.0000677900000000, 0.0005413900000000, -0.0000104000000000 ] - [ -0.0005156700000000, -0.0001969300000000, -0.0001331400000000 ] - [ 0.0001579900000000, -0.0003953800000000, 0.0005190900000000 ] - [ -0.0005098900000000, 0.0001651300000000, 0.0000782800000000 ] - [ 0.0001539300000000, -0.0004199100000000, -0.0000614800000000 ] - [ 0.0032636100000000, -0.0002021500000000, 0.0035623800000000 ] - [ 0.0064486900000000, 0.0123157900000000, -0.0739879700000000 ] - [ 0.0001015800000000, -0.0002068500000000, -0.0003740400000000 ] - [ 0.0003636700000000, 0.0001065400000000, -0.0003788900000000 ] - [ 0.0001304000000000, 0.0000037000000000, -0.0005102600000000 ] - [ -0.0006871400000000, -0.0086175600000000, 0.0030862000000000 ] - [ -0.0001036300000000, 0.0001531800000000, -0.0008229400000000 ] - [ 0.0011144900000000, 0.0003413100000000, -0.0012217800000000 ] - [ -0.0002645700000000, -0.0008584000000000, -0.0001789400000000 ] - [ 0.0002366800000000, -0.0000478200000000, -0.0005974300000000 ] - [ -0.0003492700000000, -0.0000206000000000, 0.0003889900000000 ] - [ -0.0000581800000000, -0.0005060000000000, 0.0002086200000000 ] - [ 0.0003524100000000, 0.0002915800000000, 0.0001193300000000 ] - [ -0.0000665700000000, -0.0002623400000000, 0.0006364400000000 ] - [ 0.0003544700000000, -0.0001434500000000, 0.0017878700000000 ] - [ -0.0000911200000000, 0.0001661700000000, 0.0006878200000000 ] - [ -0.0000907600000000, -0.0002105500000000, 0.0003942500000000 ] - [ -0.0000935200000000, 0.0001116100000000, 0.0000397600000000 ] - [ -0.0019061200000000, 0.0041657400000000, 0.0049043800000000 ] - [ 0.0002326800000000, 0.0002145500000000, 0.0005217500000000 ] - [ -0.0006749900000000, -0.0005228100000000, 0.0010172200000000 ] - [ 0.0002226300000000, -0.0002908600000000, 0.0005732400000000 ] - [ -0.0004208900000000, 0.0008033800000000, -0.0001858100000000 ] - [ 0.0072805200000000, 0.0003146600000000, -0.0002191900000000 ] - [ 0.0007865000000000, 0.0003619000000000, 0.0003256600000000 ] - [ -0.0000602600000000, -0.0000824000000000, 0.0002252800000000 ] - [ -0.0001571100000000, 0.0003882900000000, 0.0002802300000000 ] - [ 0.0001964900000000, -0.0004939400000000, 0.0013694600000000 ] - [ 0.0005055700000000, 0.0002923100000000, 0.0006903100000000 ] - [ -0.0001346600000000, -0.0000064500000000, -0.0002098700000000 ] - [ 0.0001599900000000, -0.0001463000000000, -0.0001248400000000 ] - [ -0.0001647900000000, -0.0000854900000000, 0.0000165300000000 ] - [ 0.0001040100000000, 0.0000927200000000, 0.0001032000000000 ] - [ 0.0001754800000000, 0.0001968300000000, -0.0001667900000000 ] - [ 0.0001066800000000, -0.0000448600000000, 0.0005070100000000 ] - [ -0.0000138600000000, -0.0001881500000000, 0.0002104100000000 ] - [ 0.0002589800000000, 0.0002263900000000, 0.0004224800000000 ] - [ -0.0013122900000000, 0.0002730500000000, 0.0009281900000000 ] - [ -0.0003154800000000, -0.0002982700000000, 0.0003332500000000 ] - [ -0.0001023600000000, -0.0001021700000000, -0.0003133300000000 ] - [ 0.0000115600000000, -0.0000579600000000, -0.0004244900000000 ] - [ 0.0005690700000000, 0.0008665500000000, -0.0009057700000000 ] - [ -0.0008427500000000, 0.0000405300000000, 0.0004664300000000 ] - [ -0.0001526200000000, -0.0000074200000000, 0.0006920200000000 ] - [ 0.0109839600000000, -0.0029293900000000, 0.0067654000000000 ] - [ -0.0005358900000000, -0.0028464100000000, 0.0023524400000000 ] - [ -0.0000256100000000, 0.0003003900000000, 0.0000452300000000 ] - [ -0.0001862400000000, -0.0002805500000000, 0.0000899200000000 ] - [ -0.0002354600000000, -0.0002140500000000, 0.0002831300000000 ] - [ -0.0013677700000000, 0.0125763300000000, 0.0374178800000000 ] - [ 0.0000373200000000, 0.0002512900000000, 0.0003136500000000 ] - [ 0.0001138400000000, 0.0000052600000000, -0.0003267500000000 ] - [ -0.0198762400000000, -0.0139146200000000, 0.0175992300000000 ] - [ 0.0000134000000000, 0.0001327400000000, -0.0007765500000000 ] - [ -0.0000437600000000, -0.0000409200000000, 0.0007434700000000 ] - [ 0.0000899400000000, -0.0001798100000000, -0.0001189700000000 ] - [ 0.0001731300000000, 0.0002463600000000, -0.0001837300000000 ] - [ -0.0002243900000000, 0.0000234000000000, -0.0001606300000000 ] - [ -0.0001348100000000, 0.0000263600000000, -0.0008946000000000 ] - [ 0.0003782000000000, -0.0009483100000000, -0.0001171700000000 ] - [ 0.0001441300000000, 0.0003966300000000, -0.0003771700000000 ] - [ 0.0001719300000000, -0.0002194000000000, -0.0001915500000000 ] - [ -0.0000573500000000, 0.0000142600000000, -0.0001475500000000 ] - [ 0.0000347800000000, -0.0000196100000000, 0.0001820800000000 ] - [ 0.0000397500000000, 0.0000752200000000, 0.0002052800000000 ] - [ 0.0001343300000000, 0.0002296100000000, -0.0001811200000000 ] - [ -0.0001480500000000, 0.0000183000000000, -0.0003783300000000 ] - [ 0.0001024700000000, -0.0002246900000000, -0.0001933600000000 ] - [ -0.0001057100000000, -0.0000728400000000, 0.0000973300000000 ] - [ 0.0001764300000000, -0.0000942000000000, 0.0001027400000000 ] - [ -0.0002998300000000, 0.0000703100000000, -0.0007969100000000 ] - [ -0.0003036000000000, 0.0002312300000000, -0.0007733300000000 ] - [ 0.0001316500000000, 0.0001707900000000, -0.0001313900000000 ] - [ -0.0008359200000000, -0.0005946800000000, -0.0012822800000000 ] - [ -0.0001088100000000, -0.0000158600000000, 0.0006446500000000 ] - [ -0.0001177100000000, 0.0009040000000000, -0.0002091700000000 ] - [ 0.0000353000000000, 0.0003384800000000, -0.0002826700000000 ] - [ -0.0002306100000000, -0.0000422900000000, -0.0001077000000000 ] - [ 0.0001207900000000, -0.0001076000000000, -0.0000636900000000 ] - [ -0.0000891900000000, 0.0001555000000000, -0.0007597600000000 ] - [ -0.0001028700000000, -0.0000947400000000, -0.0012395300000000 ] - [ 0.0000695000000000, -0.0000476300000000, -0.0008002100000000 ] - [ 0.0001679400000000, -0.0002517600000000, 0.0006200300000000 ] - [ -0.0012648000000000, -0.0000247100000000, -0.0003808700000000 ] - [ 0.0000262700000000, 0.0000127200000000, 0.0004913700000000 ] - [ 0.0002966200000000, 0.0001537800000000, -0.0002045400000000 ] - [ -0.0002626400000000, 0.0000227400000000, -0.0002842400000000 ] - [ -0.0004914700000000, -0.0003246300000000, -0.0001618100000000 ] - [ -0.0003103600000000, -0.0000181800000000, -0.0003404000000000 ] - [ 0.0002591800000000, -0.0001026500000000, -0.0000149100000000 ] - [ 0.0000541000000000, 0.0001798900000000, -0.0000860600000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000005100000000, -0.0000841400000000, 0.0001973400000000 ] - [ 0.0001798000000000, 0.0002401700000000, -0.0000578900000000 ] - [ 0.0010902500000000, -0.0005208100000000, 0.0003975800000000 ] - [ -0.0000037900000000, -0.0004698100000000, 0.0009096300000000 ] - [ -0.0001219900000000, -0.0001145800000000, -0.0002879900000000 ] - [ -0.0004645500000000, 0.0019725700000000, -0.0000147000000000 ] - [ -0.0000647000000000, 0.0001174400000000, -0.0001752400000000 ] - [ 0.0000016000000000, -0.0001161900000000, -0.0002079200000000 ] - [ -0.0002860500000000, -0.0000005800000000, -0.0000305500000000 ] - [ 0.0001262800000000, -0.0000650500000000, -0.0001469900000000 ] - [ 0.0000866500000000, -0.0000535500000000, -0.0000970400000000 ] - [ 0.0000071100000000, -0.0001616600000000, -0.0002383500000000 ] - [ -0.0000470000000000, 0.0003961000000000, -0.0000805900000000 ] - [ -0.0002805000000000, -0.0002470400000000, 0.0000385900000000 ] - [ 0.0006380200000000, -0.0000590000000000, -0.0006248500000000 ] - [ -0.0002813300000000, 0.0003014200000000, 0.0000203100000000 ] - [ -0.0001401100000000, -0.0004907600000000, 0.0001516500000000 ] - [ -0.0024417100000000, 0.0006839200000000, -0.0034520400000000 ] - [ -0.0059749600000000, -0.0114971900000000, 0.0761999700000000 ] - [ 0.0001870000000000, 0.0001906900000000, 0.0009370100000000 ] - [ -0.0004561800000000, 0.0001402400000000, 0.0009285900000000 ] - [ 0.0001319500000000, 0.0000405900000000, -0.0000400700000000 ] - [ 0.0005348600000000, 0.0089159700000000, -0.0036808300000000 ] - [ -0.0000096400000000, -0.0004177900000000, 0.0002620600000000 ] - [ -0.0009711500000000, 0.0005636800000000, 0.0012385200000000 ] - [ -0.0005567100000000, 0.0005180000000000, 0.0001933800000000 ] - [ 0.0004819100000000, -0.0004813600000000, 0.0006043600000000 ] - [ -0.0004721000000000, 0.0004259800000000, -0.0005954000000000 ] - [ 0.0001369000000000, -0.0004035700000000, -0.0004221800000000 ] - [ 0.0004169500000000, 0.0002494600000000, -0.0003363000000000 ] - [ -0.0001448900000000, 0.0000783100000000, 0.0003161300000000 ] - [ -0.0000840000000000, 0.0000617800000000, -0.0008248100000000 ] - [ 0.0000599000000000, 0.0000980200000000, 0.0002569600000000 ] - [ 0.0003794800000000, 0.0002787300000000, -0.0005222100000000 ] - [ -0.0000987100000000, 0.0001378400000000, -0.0001758800000000 ] - [ 0.0017701900000000, -0.0044422800000000, -0.0050131100000000 ] - [ -0.0001488800000000, 0.0007273900000000, -0.0003020200000000 ] - [ -0.0001515500000000, 0.0001290400000000, -0.0007991700000000 ] - [ 0.0005426200000000, -0.0002158300000000, -0.0003655700000000 ] - [ -0.0003920400000000, -0.0004491200000000, 0.0001726100000000 ] - [ -0.0071899400000000, -0.0011967200000000, 0.0001932200000000 ] - [ -0.0000684700000000, 0.0001999200000000, -0.0003476700000000 ] - [ -0.0001462700000000, -0.0001580100000000, -0.0000930200000000 ] - [ 0.0004674300000000, -0.0004304600000000, -0.0001478000000000 ] - [ -0.0002701400000000, 0.0007674100000000, -0.0012472600000000 ] - [ -0.0002504100000000, -0.0001874900000000, -0.0016204800000000 ] - [ -0.0000664700000000, 0.0001976400000000, -0.0007461800000000 ] - [ -0.0002124800000000, -0.0001275200000000, -0.0008255700000000 ] - [ -0.0002356800000000, 0.0001003900000000, -0.0000072900000000 ] - [ 0.0000990100000000, 0.0002540300000000, -0.0000882600000000 ] - [ -0.0001652300000000, -0.0002014200000000, -0.0008515500000000 ] - [ -0.0001176400000000, 0.0000471600000000, 0.0005138500000000 ] - [ 0.0002278200000000, -0.0001493600000000, -0.0002190800000000 ] - [ -0.0000561500000000, 0.0001262600000000, -0.0004239000000000 ] - [ 0.0009094300000000, -0.0002752500000000, -0.0009324100000000 ] - [ 0.0005180900000000, -0.0000546400000000, -0.0003279900000000 ] - [ 0.0001169100000000, 0.0002560800000000, -0.0005680100000000 ] - [ -0.0001436700000000, -0.0000237500000000, -0.0004692000000000 ] - [ -0.0004490600000000, -0.0009533700000000, 0.0000236800000000 ] - [ 0.0007094200000000, 0.0000261400000000, 0.0004206000000000 ] - [ 0.0001488800000000, -0.0001468800000000, 0.0002016000000000 ] - [ -0.0108852200000000, 0.0030063700000000, -0.0060069400000000 ] - [ 0.0009914000000000, 0.0029706500000000, -0.0025346800000000 ] - [ -0.0004466700000000, -0.0000334300000000, -0.0002721900000000 ] - [ 0.0001620300000000, -0.0002639400000000, -0.0003180100000000 ] - [ -0.0002234800000000, -0.0000792000000000, -0.0000547900000000 ] - [ 0.0017385500000000, -0.0134403700000000, -0.0389114300000000 ] - [ -0.0000351100000000, 0.0002795400000000, -0.0000874100000000 ] - [ -0.0005118700000000, 0.0000078900000000, 0.0003040700000000 ] - [ 0.0195425000000000, 0.0139295100000000, -0.0174242000000000 ] - [ -0.0000049900000000, -0.0001408700000000, -0.0002744200000000 ] - [ 0.0000285200000000, 0.0000456400000000, 0.0003077400000000 ] - [ 0.0001276100000000, -0.0001698700000000, 0.0001254100000000 ] - [ 0.0000374900000000, 0.0001168100000000, 0.0001870500000000 ] - [ -0.0001924700000000, -0.0000232100000000, 0.0001568700000000 ] - [ 0.0003371700000000, -0.0003889300000000, 0.0009048600000000 ] - [ -0.0003667700000000, 0.0010973700000000, -0.0007524400000000 ] - [ -0.0002701000000000, -0.0004866600000000, -0.0005036600000000 ] - [ -0.0000454400000000, 0.0001454200000000, -0.0006812800000000 ] - [ -0.0000738700000000, 0.0000510400000000, 0.0010216200000000 ] - [ -0.0000367700000000, -0.0001335700000000, 0.0007007100000000 ] - [ 0.0000829800000000, 0.0000152200000000, 0.0006661300000000 ] - [ 0.0003226400000000, 0.0000430100000000, -0.0000157900000000 ] - [ -0.0003264400000000, 0.0002346800000000, 0.0001799100000000 ] - [ -0.0001142600000000, -0.0003244900000000, -0.0000036500000000 ] - [ -0.0003522900000000, -0.0002177000000000, 0.0001505900000000 ] - [ 0.0002837700000000, -0.0001798000000000, 0.0001463900000000 ] - [ 0.0003054000000000, 0.0004706100000000, 0.0010445200000000 ] - [ -0.0001099200000000, -0.0002129100000000, 0.0007578000000000 ] - [ 0.0000746600000000, 0.0001856400000000, 0.0001307400000000 ] - [ 0.0008539900000000, 0.0005921800000000, 0.0002386300000000 ] - [ 0.0000984900000000, 0.0000134900000000, 0.0004035300000000 ] - [ 0.0003258000000000, -0.0012480800000000, 0.0002352200000000 ] - [ 0.0001726900000000, 0.0000272100000000, 0.0002765900000000 ] - [ -0.0001842400000000, 0.0000356100000000, 0.0000929000000000 ] - [ 0.0000895300000000, -0.0002529000000000, 0.0000642500000000 ] - [ 0.0001088500000000, -0.0000056100000000, -0.0001103400000000 ] - [ -0.0000294700000000, 0.0000153600000000, 0.0003521600000000 ] - [ 0.0000524500000000, -0.0000333500000000, -0.0000731500000000 ] - [ -0.0002933300000000, 0.0003268500000000, 0.0002562100000000 ] - [ 0.0012487500000000, -0.0001263900000000, 0.0012565300000000 ] - [ 0.0000990100000000, 0.0000692800000000, 0.0003765000000000 ] - [ 0.0001603100000000, 0.0001092700000000, -0.0000426400000000 ] - [ -0.0002054000000000, 0.0002362000000000, 0.0000348700000000 ] - [ 0.0004609100000000, -0.0002161100000000, -0.0000990100000000 ] - [ -0.0001594100000000, -0.0002650100000000, 0.0005324300000000 ] - [ 0.0001994600000000, -0.0001835400000000, 0.0002112100000000 ] - [ -0.0000422400000000, 0.0003539500000000, 0.0002803100000000 ]- atom: 49 displacement: [ -0.0049999999963397, 0.0086602540399577, 0.0000000000000000 ] forces: - [ -0.0000316600000000, -0.0001300200000000, 0.0000336700000000 ] - [ 0.0001997900000000, -0.0000072100000000, -0.0001012500000000 ] - [ -0.0000645000000000, 0.0000726300000000, 0.0000828900000000 ] - [ -0.0003121400000000, -0.0000179800000000, 0.0003752200000000 ] - [ -0.0000929100000000, -0.0001230100000000, 0.0000056900000000 ] - [ 0.0001611900000000, -0.0000543400000000, -0.0001377900000000 ] - [ -0.0000947400000000, 0.0001135800000000, 0.0000393400000000 ] - [ 0.0000057400000000, 0.0000237600000000, -0.0000121600000000 ] - [ -0.0000420900000000, 0.0041558800000000, 0.0000100800000000 ] - [ 0.0001070000000000, -0.0000756200000000, -0.0002289400000000 ] - [ 0.0000842800000000, 0.0049369000000000, 0.0001538300000000 ] - [ 0.0004366500000000, 0.0000024400000000, 0.0005745900000000 ] - [ -0.0000330700000000, 0.0003437400000000, -0.0003749700000000 ] - [ -0.0014191100000000, 0.0004528000000000, -0.0013932700000000 ] - [ 0.0001358400000000, -0.0002263300000000, -0.0001939000000000 ] - [ -0.0004539100000000, 0.0002314400000000, 0.0001377800000000 ] - [ -0.0001382000000000, -0.0004941200000000, 0.0000401700000000 ] - [ 0.0004099800000000, 0.0002231500000000, 0.0000018100000000 ] - [ -0.0000710100000000, -0.0002576100000000, 0.0001839600000000 ] - [ 0.0001850000000000, -0.0000891600000000, 0.0002860500000000 ] - [ -0.0011099000000000, 0.0007476300000000, -0.0005423400000000 ] - [ -0.0049913500000000, 0.0014218300000000, 0.0018714800000000 ] - [ -0.0001677100000000, -0.0001436800000000, -0.0001264000000000 ] - [ 0.0000242400000000, -0.0001540800000000, -0.0001615500000000 ] - [ 0.0001051800000000, 0.0002504500000000, 0.0000086600000000 ] - [ 0.0000023800000000, 0.0003057500000000, -0.0002263900000000 ] - [ 0.0006480300000000, 0.0009149600000000, 0.0003013900000000 ] - [ -0.0005603400000000, 0.0004346200000000, 0.0000925800000000 ] - [ 0.0000272000000000, -0.0006354300000000, -0.0000666100000000 ] - [ 0.0005763500000000, 0.0011945900000000, -0.0002174000000000 ] - [ -0.0000529200000000, 0.0000893000000000, 0.0007187500000000 ] - [ 0.0001476300000000, 0.0000551500000000, 0.0005085700000000 ] - [ -0.0000594500000000, 0.0000599800000000, 0.0004882200000000 ] - [ 0.0001624900000000, 0.0002024800000000, -0.0000430000000000 ] - [ -0.0001394000000000, 0.0004361200000000, 0.0000727800000000 ] - [ 0.0000509800000000, -0.0002754700000000, -0.0000484500000000 ] - [ 0.0000316100000000, 0.0004863700000000, 0.0002092400000000 ] - [ -0.0003511800000000, -0.0002269200000000, 0.0002205500000000 ] - [ 0.0004029700000000, -0.0002737500000000, 0.0000849400000000 ] - [ 0.0001237100000000, 0.0000816200000000, -0.0018490600000000 ] - [ 0.0001349400000000, -0.0007726900000000, -0.0004913900000000 ] - [ 0.0006691100000000, 0.0002343400000000, -0.0000764800000000 ] - [ 0.0001412600000000, -0.0002143400000000, -0.0000870200000000 ] - [ -0.0284405200000000, 0.0173674900000000, -0.0200135000000000 ] - [ -0.0002188700000000, -0.0001703700000000, 0.0001404500000000 ] - [ 0.0001067300000000, -0.0000155700000000, -0.0004017400000000 ] - [ -0.0000937300000000, -0.0000421000000000, -0.0005436500000000 ] - [ -0.0001025800000000, -0.0001600500000000, -0.0002580800000000 ] - [ 0.0381819000000000, -0.0382721000000000, 0.0206503900000000 ] - [ -0.0000244000000000, -0.0000710300000000, 0.0002008900000000 ] - [ 0.0000261100000000, -0.0000419400000000, -0.0004936100000000 ] - [ 0.0001748700000000, -0.0000931900000000, 0.0007301800000000 ] - [ 0.0001599100000000, -0.0003820200000000, -0.0000127800000000 ] - [ -0.0000205000000000, 0.0012173400000000, 0.0021527800000000 ] - [ -0.0002388400000000, 0.0001415600000000, 0.0000210500000000 ] - [ -0.0001230500000000, -0.0002427800000000, 0.0001700500000000 ] - [ 0.0003105800000000, 0.0006234000000000, -0.0003403000000000 ] - [ 0.0029341200000000, 0.0023354800000000, -0.0010163000000000 ] - [ -0.0000329400000000, 0.0001126200000000, -0.0004248200000000 ] - [ -0.0000801800000000, 0.0000435400000000, 0.0003876200000000 ] - [ 0.0002264400000000, -0.0001281200000000, 0.0005372200000000 ] - [ 0.0000852400000000, 0.0001309100000000, 0.0004413400000000 ] - [ 0.0001840500000000, 0.0002785600000000, -0.0000517800000000 ] - [ -0.0003134000000000, 0.0001201600000000, -0.0001080800000000 ] - [ 0.0011279900000000, -0.0004800300000000, -0.0018325800000000 ] - [ -0.0025588500000000, -0.0003665100000000, 0.0018094900000000 ] - [ 0.0001934500000000, -0.0001149700000000, 0.0001859600000000 ] - [ -0.0001252400000000, 0.0001396500000000, 0.0001141000000000 ] - [ -0.0002114300000000, -0.0000028900000000, -0.0000126400000000 ] - [ 0.0000509000000000, 0.0002273000000000, -0.0000093400000000 ] - [ -0.0001452500000000, -0.0004097400000000, -0.0005856300000000 ] - [ -0.0009309500000000, -0.0001456800000000, 0.0001039700000000 ] - [ 0.0001207700000000, -0.0001258600000000, 0.0000029900000000 ] - [ 0.0000859700000000, 0.0002046000000000, -0.0000275700000000 ] - [ -0.0001843300000000, -0.0000493600000000, -0.0000032900000000 ] - [ 0.0001194000000000, -0.0001575700000000, -0.0000304500000000 ] - [ -0.0000500400000000, 0.0001941400000000, -0.0005810800000000 ] - [ -0.0002273500000000, -0.0002493200000000, -0.0006501200000000 ] - [ 0.0000162100000000, -0.0002642300000000, -0.0004108700000000 ] - [ -0.0000413600000000, -0.0000134500000000, 0.0003117200000000 ] - [ -0.0000033400000000, -0.0000218000000000, 0.0003805200000000 ] - [ 0.0000485800000000, -0.0001209700000000, 0.0005172000000000 ] - [ 0.0002690300000000, 0.0001334400000000, -0.0003657600000000 ] - [ -0.0002496700000000, 0.0001842300000000, -0.0001339900000000 ] - [ -0.0000139700000000, -0.0003096800000000, -0.0001241400000000 ] - [ -0.0002362000000000, -0.0001147500000000, 0.0000956300000000 ] - [ 0.0001636400000000, -0.0002737100000000, -0.0000530100000000 ] - [ -0.0000191000000000, 0.0002451800000000, 0.0001400000000000 ] - [ -0.0002019000000000, 0.0000064200000000, -0.0000315700000000 ] - [ 0.0002597400000000, -0.0000324000000000, -0.0001535800000000 ] - [ -0.0000934200000000, -0.0000651900000000, -0.0004001600000000 ] - [ -0.0000124800000000, 0.0000081400000000, 0.0004674100000000 ] - [ -0.0003435200000000, 0.0002346900000000, -0.0002897500000000 ] - [ 0.0000686300000000, 0.0001614000000000, -0.0000794800000000 ] - [ -0.0001622700000000, -0.0000118100000000, 0.0000466400000000 ] - [ 0.0007359800000000, 0.0008768900000000, 0.0021167700000000 ] - [ -0.0000505800000000, 0.0000698900000000, -0.0005757600000000 ] - [ -0.0000834000000000, 0.0000015000000000, -0.0005485200000000 ] - [ 0.0000130000000000, 0.0000521600000000, -0.0004465300000000 ] - [ -0.0039297300000000, 0.0037527500000000, -0.0013358100000000 ] - [ -0.0005011700000000, 0.0008760800000000, 0.0006256000000000 ] - [ -0.0000908600000000, 0.0001791200000000, 0.0004714500000000 ] - [ 0.0002165400000000, 0.0000883100000000, -0.0000246800000000 ] - [ -0.0003044300000000, 0.0000942900000000, -0.0007876500000000 ] - [ 0.0000796800000000, -0.0003252100000000, -0.0001025800000000 ] - [ -0.0001879600000000, -0.0001284600000000, 0.0000750400000000 ] - [ 0.0002478200000000, -0.0000314700000000, 0.0000948900000000 ] - [ -0.0003473900000000, 0.0000333300000000, 0.0001459400000000 ]- atom: 49 displacement: [ 0.0049999999963397, -0.0086602540399577, 0.0000000000000000 ] forces: - [ -0.0001196100000000, -0.0001414100000000, 0.0000917100000000 ] - [ 0.0000863800000000, -0.0000231400000000, -0.0000188800000000 ] - [ -0.0001060800000000, 0.0001600500000000, 0.0000377000000000 ] - [ 0.0003066500000000, 0.0000104900000000, -0.0003747000000000 ] - [ -0.0000329000000000, -0.0000964500000000, -0.0000059400000000 ] - [ 0.0001252100000000, 0.0000342900000000, 0.0002640600000000 ] - [ -0.0000463900000000, 0.0000765000000000, -0.0000426700000000 ] - [ -0.0000091500000000, -0.0000296000000000, -0.0000655200000000 ] - [ -0.0000965100000000, -0.0046230000000000, -0.0001327500000000 ] - [ 0.0001267300000000, 0.0000493000000000, 0.0002324900000000 ] - [ -0.0002008900000000, -0.0045741200000000, -0.0002826200000000 ] - [ -0.0004394400000000, -0.0000077100000000, -0.0004971600000000 ] - [ 0.0000533700000000, 0.0005904100000000, 0.0002921200000000 ] - [ 0.0006251900000000, -0.0009026100000000, 0.0013040300000000 ] - [ 0.0006627700000000, -0.0002218100000000, 0.0001005300000000 ] - [ -0.0003347900000000, 0.0002356600000000, -0.0000452900000000 ] - [ 0.0001521900000000, -0.0004154200000000, 0.0000462600000000 ] - [ 0.0003886800000000, 0.0002623300000000, 0.0000805500000000 ] - [ -0.0000869100000000, 0.0000216200000000, 0.0003798100000000 ] - [ 0.0001011300000000, 0.0000857600000000, 0.0002795900000000 ] - [ 0.0010054700000000, -0.0005075400000000, 0.0011017000000000 ] - [ 0.0054164000000000, -0.0013605000000000, -0.0025320900000000 ] - [ 0.0000226200000000, 0.0003892800000000, -0.0004356900000000 ] - [ -0.0001469500000000, -0.0001046000000000, -0.0004024600000000 ] - [ 0.0000225300000000, 0.0006555700000000, 0.0000189500000000 ] - [ -0.0008289900000000, -0.0006504700000000, 0.0002523500000000 ] - [ 0.0000747500000000, -0.0014452100000000, -0.0002781600000000 ] - [ -0.0002668400000000, -0.0000213900000000, -0.0003089300000000 ] - [ 0.0000508000000000, -0.0002734000000000, -0.0001528300000000 ] - [ 0.0001974400000000, -0.0006543000000000, -0.0000080900000000 ] - [ -0.0001454200000000, -0.0002776400000000, 0.0002372000000000 ] - [ 0.0001203300000000, -0.0001171000000000, 0.0004510500000000 ] - [ 0.0000156400000000, 0.0001972300000000, 0.0004579600000000 ] - [ 0.0001248900000000, -0.0001505000000000, -0.0000846800000000 ] - [ -0.0000401700000000, -0.0001792800000000, -0.0002127000000000 ] - [ -0.0001668100000000, -0.0000161300000000, -0.0000869600000000 ] - [ 0.0000522200000000, 0.0004477500000000, 0.0000140300000000 ] - [ -0.0004744000000000, -0.0001599300000000, -0.0000006000000000 ] - [ 0.0003584600000000, -0.0002322000000000, 0.0001295800000000 ] - [ -0.0009457800000000, 0.0002812700000000, 0.0018319200000000 ] - [ -0.0000160200000000, -0.0001024100000000, 0.0004683800000000 ] - [ 0.0000491400000000, 0.0003269200000000, 0.0000509000000000 ] - [ -0.0003378500000000, -0.0000314700000000, 0.0002240400000000 ] - [ 0.0279553100000000, -0.0171403700000000, 0.0194101700000000 ] - [ 0.0001219000000000, 0.0004437100000000, -0.0000142200000000 ] - [ 0.0001369700000000, 0.0001061700000000, -0.0005430500000000 ] - [ -0.0000964100000000, 0.0002423900000000, -0.0004161000000000 ] - [ 0.0000393800000000, -0.0001079500000000, -0.0007024200000000 ] - [ -0.0379470800000000, 0.0379889600000000, -0.0197788900000000 ] - [ 0.0002170400000000, 0.0004092400000000, -0.0001863000000000 ] - [ -0.0000176100000000, 0.0000348900000000, -0.0005282500000000 ] - [ -0.0001851500000000, 0.0000956200000000, 0.0002918000000000 ] - [ 0.0000479400000000, 0.0000521800000000, 0.0000028100000000 ] - [ 0.0002282100000000, -0.0008465300000000, -0.0021371600000000 ] - [ -0.0001719200000000, -0.0001452800000000, -0.0000281600000000 ] - [ 0.0003315500000000, -0.0001124600000000, -0.0001656200000000 ] - [ -0.0002966900000000, -0.0004562800000000, -0.0005392800000000 ] - [ -0.0030870400000000, -0.0024328000000000, 0.0001213400000000 ] - [ 0.0001679700000000, -0.0001954900000000, -0.0004589500000000 ] - [ -0.0000592100000000, 0.0000332400000000, 0.0004964500000000 ] - [ -0.0002327600000000, -0.0000356300000000, 0.0003527700000000 ] - [ 0.0000507200000000, -0.0000395800000000, 0.0004382200000000 ] - [ 0.0002716900000000, -0.0000145800000000, -0.0001739100000000 ] - [ -0.0001544400000000, 0.0001450100000000, -0.0001183800000000 ] - [ -0.0011542700000000, -0.0000543600000000, 0.0016019800000000 ] - [ 0.0020889600000000, 0.0000742500000000, -0.0015813700000000 ] - [ 0.0002675100000000, -0.0001621600000000, 0.0000402300000000 ] - [ 0.0001279800000000, 0.0003910000000000, 0.0001112600000000 ] - [ -0.0001789500000000, 0.0000154500000000, -0.0000094700000000 ] - [ 0.0001426300000000, 0.0001126100000000, -0.0000066400000000 ] - [ 0.0001577100000000, 0.0003966600000000, -0.0004620900000000 ] - [ 0.0009312300000000, 0.0001574000000000, 0.0009484200000000 ] - [ 0.0000918800000000, -0.0002159900000000, 0.0000037200000000 ] - [ 0.0001291000000000, 0.0001628000000000, 0.0000317900000000 ] - [ -0.0002381600000000, 0.0000525700000000, 0.0000012800000000 ] - [ 0.0000862000000000, -0.0002110400000000, 0.0000433100000000 ] - [ 0.0000560600000000, -0.0000335200000000, -0.0002822100000000 ] - [ 0.0000974800000000, 0.0001581500000000, -0.0002189000000000 ] - [ 0.0001199600000000, 0.0001894800000000, -0.0004599100000000 ] - [ -0.0000965300000000, 0.0000841200000000, 0.0005595800000000 ] - [ -0.0000012000000000, -0.0001403900000000, 0.0004988300000000 ] - [ 0.0000836800000000, 0.0002146500000000, 0.0003500800000000 ] - [ 0.0001866600000000, 0.0001398000000000, 0.0001747800000000 ] - [ -0.0002253900000000, 0.0000690400000000, -0.0000606800000000 ] - [ 0.0000032800000000, -0.0002354400000000, -0.0000696800000000 ] - [ -0.0002218800000000, -0.0001744200000000, 0.0001516300000000 ] - [ 0.0002953600000000, -0.0000003400000000, 0.0002950100000000 ] - [ 0.0000217500000000, 0.0002811500000000, 0.0001056900000000 ] - [ -0.0002003200000000, 0.0000064300000000, 0.0000252400000000 ] - [ -0.0000603000000000, 0.0003823100000000, 0.0001531800000000 ] - [ 0.0001049400000000, 0.0000547200000000, -0.0006517600000000 ] - [ 0.0000022300000000, -0.0000074300000000, 0.0005863200000000 ] - [ 0.0005590400000000, -0.0005656600000000, 0.0003137500000000 ] - [ 0.0001438100000000, 0.0002074500000000, 0.0000752400000000 ] - [ -0.0002604300000000, 0.0000066000000000, -0.0000599900000000 ] - [ -0.0005307700000000, -0.0012519500000000, -0.0021328200000000 ] - [ 0.0000655400000000, 0.0000929200000000, -0.0002899000000000 ] - [ -0.0000554300000000, -0.0000893500000000, -0.0003290700000000 ] - [ 0.0001190400000000, -0.0001360700000000, -0.0004245400000000 ] - [ 0.0037487200000000, -0.0035891100000000, 0.0021840000000000 ] - [ 0.0004847600000000, -0.0010366000000000, 0.0002506000000000 ] - [ 0.0002291000000000, -0.0000939500000000, 0.0003936200000000 ] - [ 0.0002385800000000, 0.0001764500000000, -0.0002223900000000 ] - [ -0.0001619100000000, 0.0001660900000000, 0.0005429900000000 ] - [ -0.0001028900000000, -0.0002161100000000, -0.0001432500000000 ] - [ -0.0002779700000000, -0.0001555900000000, 0.0001205200000000 ] - [ 0.0002087500000000, -0.0002532600000000, 0.0001000800000000 ] - [ 0.0003570300000000, 0.0005011200000000, 0.0000404800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000367900000000, -0.0001621100000000, -0.0000030100000000 ] - [ 0.0001454900000000, -0.0001122300000000, 0.0000241400000000 ] - [ -0.0000911900000000, 0.0001667000000000, 0.0000101500000000 ] - [ 0.0000884800000000, 0.0000549100000000, -0.0000983500000000 ] - [ -0.0000593000000000, -0.0000629600000000, -0.0000503400000000 ] - [ 0.0001356300000000, -0.0000430200000000, -0.0001297800000000 ] - [ -0.0001104800000000, 0.0000725400000000, -0.0000671500000000 ] - [ -0.0000021300000000, -0.0000007700000000, -0.0001266400000000 ] - [ -0.0000668000000000, 0.0006875000000000, 0.0000721000000000 ] - [ 0.0001286700000000, -0.0000458500000000, -0.0001912900000000 ] - [ -0.0000986400000000, 0.0009269800000000, 0.0000581000000000 ] - [ -0.0000929900000000, 0.0000549600000000, -0.0000612300000000 ] - [ 0.0000168500000000, 0.0006067900000000, 0.0002975000000000 ] - [ -0.0004109900000000, -0.0010535600000000, 0.0007635400000000 ] - [ 0.0003564600000000, -0.0003292700000000, 0.0002187400000000 ] - [ -0.0004067000000000, 0.0002582700000000, -0.0000503100000000 ] - [ 0.0001182200000000, -0.0004680500000000, -0.0002015200000000 ] - [ 0.0004106000000000, 0.0002957400000000, -0.0000769200000000 ] - [ -0.0000718800000000, -0.0001498500000000, 0.0002886100000000 ] - [ 0.0000645300000000, 0.0000126100000000, 0.0003758900000000 ] - [ 0.0007217300000000, -0.0001923800000000, 0.0000482800000000 ] - [ -0.0200254700000000, -0.0113886900000000, 0.0173457600000000 ] - [ -0.0002068500000000, 0.0002218200000000, -0.0005913600000000 ] - [ -0.0002021700000000, 0.0001297100000000, -0.0000628200000000 ] - [ 0.0000089500000000, 0.0001081800000000, 0.0000357900000000 ] - [ -0.0000821600000000, -0.0002017800000000, -0.0000123500000000 ] - [ -0.0007034200000000, -0.0007729000000000, -0.0002893100000000 ] - [ -0.0007318000000000, 0.0001737500000000, -0.0001283700000000 ] - [ 0.0000909700000000, -0.0007925700000000, -0.0000843600000000 ] - [ 0.0014437600000000, -0.0002421400000000, -0.0004168900000000 ] - [ -0.0002238100000000, -0.0004996200000000, -0.0002904800000000 ] - [ 0.0001401900000000, -0.0000948500000000, 0.0003443600000000 ] - [ 0.0000285900000000, 0.0001738500000000, 0.0003482400000000 ] - [ 0.0001418000000000, -0.0000195000000000, -0.0001921300000000 ] - [ 0.0000158200000000, -0.0002858900000000, -0.0008305000000000 ] - [ -0.0000933400000000, -0.0001120200000000, -0.0001873300000000 ] - [ -0.0000703000000000, 0.0004568400000000, -0.0001377800000000 ] - [ -0.0004011300000000, -0.0001726200000000, 0.0000064400000000 ] - [ 0.0003738800000000, -0.0001999100000000, -0.0000176900000000 ] - [ -0.0004002200000000, -0.0006501300000000, 0.0008050500000000 ] - [ 0.0000496900000000, -0.0003020100000000, 0.0003357000000000 ] - [ 0.0004073900000000, 0.0001738500000000, 0.0002584400000000 ] - [ 0.0000201700000000, -0.0000162100000000, -0.0002532900000000 ] - [ 0.0197717000000000, -0.0111184000000000, 0.0174736800000000 ] - [ 0.0001036000000000, 0.0004072800000000, 0.0002757900000000 ] - [ 0.0002043900000000, 0.0000762100000000, -0.0003735800000000 ] - [ -0.0001187500000000, 0.0000621300000000, -0.0004622000000000 ] - [ -0.0007815100000000, -0.0004598400000000, -0.0006964000000000 ] - [ 0.0003554800000000, 0.0233503500000000, -0.0488427300000000 ] - [ -0.0002043500000000, -0.0002275000000000, 0.0001580100000000 ] - [ 0.0000325000000000, -0.0000136800000000, -0.0004418700000000 ] - [ -0.0001170100000000, -0.0000163600000000, 0.0003111300000000 ] - [ 0.0001133000000000, 0.0000060100000000, 0.0003399600000000 ] - [ -0.0002237200000000, 0.0019651100000000, 0.0014150500000000 ] - [ -0.0001889100000000, -0.0000419200000000, -0.0000573300000000 ] - [ 0.0000538200000000, -0.0001234200000000, 0.0000885700000000 ] - [ -0.0001224600000000, -0.0002158800000000, -0.0005885200000000 ] - [ -0.0010904400000000, -0.0002104800000000, -0.0006068300000000 ] - [ 0.0002592100000000, -0.0000697000000000, -0.0005027300000000 ] - [ -0.0000281200000000, 0.0000261600000000, 0.0004690700000000 ] - [ -0.0002248000000000, -0.0001994000000000, 0.0006578000000000 ] - [ 0.0000622400000000, 0.0000827300000000, 0.0005734900000000 ] - [ 0.0002571100000000, 0.0001673300000000, -0.0001198200000000 ] - [ -0.0003164400000000, 0.0001650600000000, -0.0001903000000000 ] - [ -0.0016379300000000, -0.0010117900000000, 0.0027899500000000 ] - [ -0.0013413800000000, 0.0000075000000000, 0.0009490600000000 ] - [ 0.0002946800000000, -0.0001854300000000, 0.0001387300000000 ] - [ -0.0000436500000000, 0.0002362100000000, 0.0000129400000000 ] - [ -0.0001711400000000, -0.0000116200000000, 0.0000161900000000 ] - [ 0.0000980900000000, 0.0001734600000000, 0.0000536500000000 ] - [ -0.0011262400000000, 0.0000716800000000, 0.0002309300000000 ] - [ 0.0011544500000000, 0.0000820400000000, 0.0013008800000000 ] - [ 0.0001085000000000, -0.0001726200000000, 0.0000650100000000 ] - [ 0.0001285400000000, 0.0001671900000000, 0.0000613100000000 ] - [ -0.0002103200000000, 0.0000656700000000, 0.0001181200000000 ] - [ 0.0000793900000000, -0.0001986000000000, 0.0000662800000000 ] - [ 0.0000098900000000, 0.0000765900000000, -0.0003752300000000 ] - [ -0.0000324400000000, -0.0000091700000000, -0.0002119300000000 ] - [ 0.0000937100000000, 0.0000314200000000, -0.0002928800000000 ] - [ -0.0000999100000000, 0.0000723300000000, 0.0006608900000000 ] - [ -0.0000107200000000, -0.0000839500000000, 0.0004984700000000 ] - [ 0.0000370000000000, 0.0001145400000000, 0.0005774000000000 ] - [ 0.0002655700000000, 0.0003826500000000, 0.0007733800000000 ] - [ -0.0002221200000000, 0.0001023100000000, -0.0000399200000000 ] - [ -0.0000262500000000, -0.0002691900000000, -0.0000038600000000 ] - [ -0.0002422900000000, -0.0001701900000000, 0.0001806700000000 ] - [ 0.0001941000000000, 0.0001121700000000, 0.0009902700000000 ] - [ 0.0000193400000000, 0.0002671000000000, 0.0002157200000000 ] - [ -0.0002303000000000, -0.0000100600000000, 0.0000230000000000 ] - [ 0.0000943700000000, 0.0003492300000000, 0.0003471100000000 ] - [ 0.0001164700000000, -0.0000205300000000, -0.0007220400000000 ] - [ -0.0000324600000000, -0.0000088600000000, 0.0005927300000000 ] - [ 0.0004037100000000, -0.0005652000000000, 0.0001568600000000 ] - [ 0.0001529000000000, 0.0002361600000000, 0.0000825900000000 ] - [ -0.0002239000000000, -0.0000425200000000, -0.0000593100000000 ] - [ 0.0004316300000000, 0.0015828000000000, 0.0014013100000000 ] - [ 0.0002295200000000, -0.0000391700000000, -0.0002199600000000 ] - [ -0.0001085500000000, -0.0000557800000000, -0.0004138500000000 ] - [ 0.0000678700000000, -0.0000044300000000, -0.0003031400000000 ] - [ 0.0009545800000000, -0.0001180900000000, 0.0002814700000000 ] - [ 0.0001230800000000, -0.0003774600000000, 0.0002906800000000 ] - [ -0.0001263800000000, 0.0000117800000000, 0.0003736600000000 ] - [ 0.0001624100000000, 0.0000828000000000, -0.0000970000000000 ] - [ 0.0008572400000000, 0.0002781000000000, 0.0007125000000000 ] - [ 0.0000313000000000, -0.0002979800000000, -0.0002207700000000 ] - [ -0.0001516800000000, -0.0001082400000000, 0.0000202500000000 ] - [ 0.0001990600000000, -0.0001072000000000, 0.0000889000000000 ] - [ 0.0016140900000000, -0.0004515300000000, 0.0029231400000000 ]- atom: 51 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000946000000000, -0.0000293700000000, -0.0000729100000000 ] - [ 0.0001512700000000, 0.0000350300000000, -0.0000667800000000 ] - [ -0.0004249000000000, 0.0000137100000000, 0.0002699900000000 ] - [ 0.0002947200000000, -0.0000409900000000, -0.0000009900000000 ] - [ 0.0000199200000000, -0.0001004200000000, 0.0000539800000000 ] - [ 0.0001449800000000, -0.0002864500000000, -0.0000129400000000 ] - [ -0.0001040600000000, 0.0000997800000000, 0.0001707700000000 ] - [ -0.0001181100000000, 0.0000844400000000, -0.0000387700000000 ] - [ -0.0001232600000000, -0.0001223300000000, -0.0000552500000000 ] - [ 0.0001449000000000, -0.0001065500000000, -0.0002234100000000 ] - [ -0.0000643900000000, 0.0001059800000000, -0.0000636800000000 ] - [ -0.0000780000000000, -0.0000191900000000, 0.0000381600000000 ] - [ 0.0001090000000000, 0.0004664700000000, -0.0000993200000000 ] - [ -0.0003625700000000, -0.0001633600000000, 0.0000514900000000 ] - [ 0.0005101900000000, -0.0001372800000000, -0.0000825800000000 ] - [ 0.0193563200000000, -0.0114391300000000, -0.0140841700000000 ] - [ 0.0043914900000000, 0.0024664000000000, -0.0016404300000000 ] - [ 0.0243508200000000, 0.0088401300000000, 0.0153057300000000 ] - [ -0.0008439500000000, 0.0004946200000000, 0.0004501700000000 ] - [ 0.0002542000000000, 0.0013365300000000, 0.0000194600000000 ] - [ 0.0002767200000000, 0.0003522000000000, 0.0003616800000000 ] - [ 0.0001868000000000, -0.0000606800000000, -0.0002587700000000 ] - [ -0.0000243700000000, 0.0002302700000000, -0.0003944700000000 ] - [ 0.0001679900000000, -0.0001176100000000, -0.0001821400000000 ] - [ -0.0000120200000000, 0.0004867200000000, -0.0003157000000000 ] - [ -0.0004553800000000, -0.0000838400000000, -0.0000586600000000 ] - [ 0.0003326000000000, -0.0002274900000000, 0.0004103300000000 ] - [ -0.0004088600000000, 0.0003499700000000, -0.0000066400000000 ] - [ 0.0000997400000000, -0.0004180800000000, -0.0001117600000000 ] - [ 0.0003108900000000, 0.0003080100000000, -0.0002110700000000 ] - [ -0.0002160600000000, -0.0003264600000000, -0.0003699600000000 ] - [ -0.0000976000000000, -0.0001209900000000, 0.0014152500000000 ] - [ -0.0000509300000000, 0.0000805800000000, 0.0003819500000000 ] - [ 0.0002471300000000, 0.0002854400000000, -0.0001187700000000 ] - [ 0.0008670600000000, -0.0014125600000000, -0.0000316100000000 ] - [ -0.0010697000000000, -0.0015274300000000, -0.0000445900000000 ] - [ 0.0008975200000000, 0.0009186500000000, 0.0006210600000000 ] - [ -0.0009707900000000, -0.0000734700000000, 0.0004967800000000 ] - [ 0.0002396500000000, 0.0012606300000000, -0.0007784500000000 ] - [ -0.0004192000000000, 0.0002438500000000, 0.0000323800000000 ] - [ -0.0002519900000000, -0.0004652900000000, 0.0000978200000000 ] - [ 0.0001117700000000, 0.0005577200000000, -0.0001656700000000 ] - [ -0.0000862000000000, -0.0000621900000000, 0.0000734300000000 ] - [ 0.0001911500000000, -0.0000692100000000, -0.0000586600000000 ] - [ -0.0001018400000000, 0.0001304400000000, 0.0001740600000000 ] - [ 0.0001564500000000, -0.0003116000000000, -0.0005346000000000 ] - [ -0.0000540100000000, 0.0000070400000000, -0.0003737700000000 ] - [ 0.0002589500000000, -0.0003800600000000, -0.0005143900000000 ] - [ -0.0002117200000000, 0.0000249800000000, 0.0000328400000000 ] - [ 0.0000557300000000, 0.0001416900000000, -0.0000151000000000 ] - [ -0.0670945400000000, 0.0005242700000000, 0.0000320400000000 ] - [ -0.0000958300000000, 0.0000321200000000, 0.0005115100000000 ] - [ -0.0000674200000000, -0.0001859000000000, -0.0000461100000000 ] - [ 0.0001127200000000, 0.0002466100000000, -0.0000565000000000 ] - [ -0.0000994400000000, 0.0000037800000000, 0.0000468000000000 ] - [ 0.0001024000000000, -0.0002216400000000, 0.0000096400000000 ] - [ -0.0000745200000000, 0.0000916500000000, -0.0004184500000000 ] - [ -0.0000934900000000, -0.0000222900000000, -0.0004989400000000 ] - [ 0.0000200200000000, -0.0000743600000000, -0.0004120700000000 ] - [ 0.0009824600000000, -0.0021203800000000, -0.0006842100000000 ] - [ -0.0005008500000000, -0.0004763000000000, 0.0008755100000000 ] - [ 0.0018713300000000, 0.0001075900000000, 0.0011308400000000 ] - [ 0.0002636000000000, 0.0000715500000000, -0.0002514900000000 ] - [ -0.0002554400000000, -0.0000041000000000, -0.0001287600000000 ] - [ -0.0000725700000000, -0.0003123100000000, 0.0000437300000000 ] - [ -0.0002716500000000, -0.0002043100000000, 0.0002481500000000 ] - [ 0.0008105200000000, -0.0002743500000000, -0.0000975800000000 ] - [ 0.0002003500000000, -0.0003787500000000, 0.0001921500000000 ] - [ -0.0002777600000000, -0.0001547600000000, 0.0001006500000000 ] - [ 0.0000962700000000, 0.0001613600000000, -0.0000793500000000 ] - [ 0.0000766800000000, -0.0000217400000000, -0.0005269200000000 ] - [ 0.0000447800000000, -0.0000854800000000, 0.0005252400000000 ] - [ 0.0004428200000000, -0.0008612700000000, 0.0005111400000000 ] - [ 0.0032195300000000, -0.0023893700000000, 0.0004077000000000 ] - [ -0.0005442400000000, -0.0021810000000000, -0.0005477900000000 ] - [ 0.0017959900000000, 0.0004122400000000, 0.0001556200000000 ] - [ 0.0009135800000000, 0.0000573300000000, -0.0001599700000000 ] - [ -0.0000731300000000, -0.0001600200000000, -0.0003488700000000 ] - [ 0.0004466300000000, 0.0006976300000000, -0.0008011900000000 ] - [ -0.0000334800000000, 0.0000882900000000, 0.0003198600000000 ] - [ 0.0000213500000000, -0.0000755000000000, 0.0004492900000000 ] - [ 0.0000506600000000, 0.0000859400000000, 0.0005416800000000 ] - [ 0.0000969900000000, 0.0002662600000000, -0.0000354400000000 ] - [ -0.0000005100000000, 0.0002983600000000, -0.0002091300000000 ] - [ 0.0000845300000000, -0.0004347300000000, -0.0000492300000000 ] - [ 0.0001866000000000, 0.0001067300000000, 0.0001382200000000 ] - [ 0.0029780400000000, 0.0048953100000000, -0.0011778800000000 ] - [ 0.0056566300000000, 0.0008899600000000, 0.0013893400000000 ] - [ 0.0008666200000000, 0.0004505500000000, -0.0011337200000000 ] - [ -0.0001708900000000, 0.0007064200000000, 0.0006399400000000 ] - [ 0.0000781200000000, 0.0000146600000000, -0.0005254200000000 ] - [ 0.0003029600000000, -0.0006351500000000, 0.0005257800000000 ] - [ 0.0001146600000000, -0.0001995600000000, 0.0000074000000000 ] - [ 0.0000675100000000, 0.0001927100000000, 0.0000512600000000 ] - [ -0.0002175500000000, 0.0000149800000000, 0.0000030000000000 ] - [ 0.0000902400000000, -0.0001907000000000, -0.0000640500000000 ] - [ -0.0001010500000000, 0.0001420200000000, -0.0005443500000000 ] - [ -0.0000101100000000, 0.0000077400000000, -0.0004977800000000 ] - [ 0.0000283000000000, -0.0001312300000000, -0.0002707500000000 ] - [ -0.0000925600000000, 0.0000303700000000, 0.0004757600000000 ] - [ 0.0000839600000000, -0.0000223800000000, 0.0004389000000000 ] - [ 0.0001572000000000, -0.0000360100000000, 0.0003958400000000 ] - [ 0.0002042900000000, 0.0001609500000000, -0.0001124500000000 ] - [ -0.0002636200000000, 0.0002377000000000, 0.0000138500000000 ] - [ 0.0000269600000000, -0.0001895500000000, -0.0002693200000000 ] - [ 0.0000850800000000, -0.0002817700000000, -0.0001773100000000 ] - [ 0.0002061900000000, -0.0002982200000000, 0.0001345600000000 ] - [ 0.0001406200000000, 0.0004088300000000, 0.0003383100000000 ]- atom: 51 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000563600000000, -0.0002419900000000, 0.0001965800000000 ] - [ 0.0001357200000000, -0.0000664700000000, -0.0000540600000000 ] - [ 0.0002539600000000, 0.0002197300000000, -0.0001495200000000 ] - [ -0.0002985800000000, 0.0000338400000000, -0.0000010200000000 ] - [ -0.0001447900000000, -0.0001190000000000, -0.0000524800000000 ] - [ 0.0001421100000000, 0.0002647300000000, 0.0001371400000000 ] - [ -0.0000371700000000, 0.0000909200000000, -0.0001733300000000 ] - [ 0.0001133200000000, -0.0000906400000000, -0.0000386900000000 ] - [ -0.0000364300000000, -0.0001447100000000, -0.0000702700000000 ] - [ 0.0000884600000000, 0.0000803900000000, 0.0002270300000000 ] - [ -0.0000980100000000, 0.0001331700000000, -0.0000615200000000 ] - [ 0.0000746200000000, 0.0000131400000000, 0.0000380700000000 ] - [ -0.0000892800000000, 0.0004656300000000, 0.0000125600000000 ] - [ -0.0004290400000000, -0.0002799300000000, -0.0001417200000000 ] - [ 0.0002855600000000, -0.0003112200000000, -0.0000145800000000 ] - [ -0.0196212300000000, 0.0113829600000000, 0.0137015200000000 ] - [ -0.0044205600000000, -0.0034471500000000, 0.0017359100000000 ] - [ -0.0244257700000000, -0.0088352800000000, -0.0158461200000000 ] - [ 0.0006673000000000, -0.0007220900000000, 0.0001086000000000 ] - [ 0.0000311700000000, -0.0013585800000000, 0.0005383900000000 ] - [ -0.0003640400000000, -0.0001026100000000, 0.0001891400000000 ] - [ 0.0000748500000000, 0.0001061000000000, -0.0002913200000000 ] - [ -0.0001326500000000, 0.0000131100000000, -0.0001710800000000 ] - [ -0.0002800600000000, -0.0001449700000000, -0.0003766300000000 ] - [ 0.0001387200000000, 0.0004139000000000, 0.0003404700000000 ] - [ -0.0003613500000000, -0.0002511300000000, 0.0000768800000000 ] - [ 0.0003806800000000, -0.0002993400000000, -0.0003946700000000 ] - [ -0.0004092700000000, 0.0000534300000000, -0.0002029900000000 ] - [ -0.0000216700000000, -0.0004881100000000, -0.0001038200000000 ] - [ 0.0004563700000000, 0.0002319200000000, -0.0000087700000000 ] - [ 0.0000037000000000, 0.0001437700000000, 0.0013202100000000 ] - [ 0.0003604100000000, 0.0000389000000000, -0.0004575900000000 ] - [ 0.0000147900000000, 0.0001860500000000, 0.0005657500000000 ] - [ 0.0000399900000000, -0.0002158200000000, -0.0000074200000000 ] - [ -0.0010484000000000, 0.0016566200000000, -0.0001038100000000 ] - [ 0.0009586200000000, 0.0012347500000000, -0.0000861700000000 ] - [ -0.0008102200000000, 0.0000187700000000, -0.0003934300000000 ] - [ 0.0001427100000000, -0.0003120700000000, -0.0002731700000000 ] - [ 0.0005260600000000, -0.0017548600000000, 0.0009906500000000 ] - [ -0.0003937300000000, 0.0001114800000000, -0.0000471600000000 ] - [ 0.0003703400000000, -0.0004087000000000, -0.0001178900000000 ] - [ 0.0006073600000000, 0.0000051900000000, 0.0001425900000000 ] - [ -0.0001207000000000, -0.0001768200000000, 0.0000570500000000 ] - [ 0.0001189500000000, 0.0000262400000000, 0.0001915800000000 ] - [ 0.0000206900000000, 0.0001526000000000, -0.0000541000000000 ] - [ 0.0000879200000000, 0.0004256500000000, -0.0004060200000000 ] - [ -0.0001493800000000, 0.0001859000000000, -0.0005832100000000 ] - [ -0.0003124500000000, 0.0001032600000000, -0.0004368500000000 ] - [ -0.0001832400000000, -0.0000084600000000, -0.0000237400000000 ] - [ 0.0001447800000000, 0.0001993300000000, 0.0000300400000000 ] - [ 0.0675223500000000, 0.0005228300000000, 0.0000344900000000 ] - [ 0.0000850000000000, -0.0000304100000000, 0.0005108700000000 ] - [ 0.0002760700000000, -0.0001495700000000, 0.0000368500000000 ] - [ 0.0000923200000000, 0.0001081400000000, 0.0000568200000000 ] - [ -0.0003074600000000, -0.0000049200000000, -0.0000542400000000 ] - [ 0.0000996700000000, -0.0001321500000000, -0.0000020400000000 ] - [ 0.0000867100000000, 0.0000680300000000, -0.0004632500000000 ] - [ -0.0000417500000000, -0.0000662200000000, -0.0003926600000000 ] - [ 0.0001096500000000, -0.0000053000000000, -0.0004724800000000 ] - [ -0.0011131900000000, 0.0021924300000000, 0.0015564100000000 ] - [ 0.0004889700000000, 0.0003099100000000, 0.0000129000000000 ] - [ -0.0017351900000000, -0.0000232600000000, -0.0002475300000000 ] - [ 0.0001913400000000, 0.0001902000000000, 0.0000300600000000 ] - [ -0.0002118900000000, 0.0002673200000000, -0.0000959300000000 ] - [ 0.0000474300000000, -0.0002290700000000, -0.0002669900000000 ] - [ -0.0001863100000000, -0.0000875500000000, -0.0000217600000000 ] - [ -0.0003489000000000, 0.0000007600000000, 0.0003286800000000 ] - [ -0.0001977900000000, 0.0009070300000000, 0.0000324900000000 ] - [ -0.0001164400000000, 0.0001678600000000, -0.0001243400000000 ] - [ 0.0001001400000000, 0.0001845700000000, 0.0000640100000000 ] - [ -0.0000692000000000, 0.0000157400000000, -0.0005262200000000 ] - [ -0.0000564100000000, 0.0000880200000000, 0.0005245600000000 ] - [ -0.0002258300000000, 0.0005059700000000, -0.0004980900000000 ] - [ -0.0029523200000000, 0.0027187400000000, -0.0003930500000000 ] - [ 0.0001306600000000, 0.0021740300000000, 0.0005527300000000 ] - [ -0.0016039500000000, -0.0007828200000000, -0.0001453300000000 ] - [ -0.0009164000000000, 0.0001012800000000, -0.0007067300000000 ] - [ -0.0000549500000000, 0.0000619200000000, -0.0005278800000000 ] - [ -0.0003073600000000, -0.0007625800000000, -0.0000734800000000 ] - [ -0.0001003700000000, -0.0000175700000000, 0.0005525100000000 ] - [ -0.0000262600000000, -0.0000830400000000, 0.0004308000000000 ] - [ 0.0000781300000000, 0.0000043700000000, 0.0003266700000000 ] - [ 0.0003568400000000, 0.0000065300000000, -0.0001590700000000 ] - [ -0.0004738600000000, -0.0000453600000000, 0.0000126700000000 ] - [ -0.0000936300000000, -0.0001127600000000, -0.0001453300000000 ] - [ -0.0006366500000000, -0.0003839300000000, 0.0001085100000000 ] - [ -0.0024869500000000, -0.0051218600000000, 0.0014088300000000 ] - [ -0.0057357900000000, -0.0003337200000000, -0.0011713200000000 ] - [ -0.0012991900000000, -0.0004507300000000, 0.0011579400000000 ] - [ 0.0003769500000000, -0.0003560400000000, -0.0006419200000000 ] - [ -0.0000688500000000, -0.0000228800000000, -0.0005243800000000 ] - [ -0.0003117300000000, 0.0006331900000000, 0.0005249100000000 ] - [ 0.0000939700000000, -0.0001362000000000, 0.0000175400000000 ] - [ 0.0001398200000000, 0.0001737400000000, -0.0000581400000000 ] - [ -0.0001979900000000, -0.0000200400000000, -0.0000166000000000 ] - [ 0.0001213600000000, -0.0001702000000000, 0.0000649900000000 ] - [ 0.0001145400000000, 0.0000176400000000, -0.0003264700000000 ] - [ -0.0001238400000000, -0.0000926300000000, -0.0003834000000000 ] - [ 0.0000990800000000, 0.0000496400000000, -0.0006026000000000 ] - [ -0.0000368700000000, 0.0000510800000000, 0.0003961100000000 ] - [ -0.0001002800000000, -0.0001359200000000, 0.0004413500000000 ] - [ -0.0000255300000000, 0.0001171400000000, 0.0004715400000000 ] - [ 0.0002488900000000, 0.0001003300000000, -0.0001311900000000 ] - [ -0.0002016900000000, 0.0000244000000000, -0.0002602600000000 ] - [ -0.0000504800000000, -0.0003521700000000, 0.0000277500000000 ] - [ -0.0005581000000000, 0.0000003200000000, 0.0003764800000000 ] - [ 0.0002504300000000, 0.0000127000000000, 0.0000615300000000 ] - [ -0.0001316500000000, 0.0001215300000000, -0.0001453100000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001938700000000, 0.0000268700000000, 0.0003632600000000 ] - [ 0.0001382300000000, -0.0000044100000000, -0.0000905200000000 ] - [ 0.0001202000000000, 0.0001544600000000, 0.0003632600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002531100000000 ] - [ -0.0002035500000000, -0.0002245600000000, -0.0001083900000000 ] - [ 0.0000736600000000, -0.0001813300000000, 0.0003632600000000 ] - [ -0.0000927000000000, 0.0002885600000000, -0.0001083900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000824800000000 ] - [ -0.0000729400000000, -0.0001175000000000, -0.0000905200000000 ] - [ 0.0002962500000000, -0.0000640000000000, -0.0001083900000000 ] - [ -0.0000652900000000, 0.0001219100000000, -0.0000905200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000568700000000 ] - [ 0.0000226300000000, 0.0004606800000000, -0.0001684100000000 ] - [ -0.0004102800000000, -0.0002107500000000, -0.0001684100000000 ] - [ 0.0003876500000000, -0.0002499400000000, -0.0001684100000000 ] - [ -0.0138515800000000, 0.0100294100000000, 0.0138583600000000 ] - [ -0.0017599300000000, -0.0170105300000000, 0.0138583600000000 ] - [ 0.0156115200000000, 0.0069811200000000, 0.0138583600000000 ] - [ -0.0013587700000000, 0.0006765400000000, 0.0006227200000000 ] - [ 0.0000934900000000, -0.0015150000000000, 0.0006227200000000 ] - [ 0.0012652800000000, 0.0008384600000000, 0.0006227200000000 ] - [ 0.0003166900000000, -0.0000752100000000, -0.0002868100000000 ] - [ -0.0000932100000000, 0.0003118600000000, -0.0002868100000000 ] - [ -0.0002234800000000, -0.0002366600000000, -0.0002868100000000 ] - [ -0.0000569200000000, 0.0005362700000000, 0.0004078700000000 ] - [ -0.0004359700000000, -0.0003174300000000, 0.0004078700000000 ] - [ 0.0004928900000000, -0.0002188500000000, 0.0004078700000000 ] - [ -0.0005136900000000, 0.0001684400000000, -0.0001859700000000 ] - [ 0.0001109700000000, -0.0005290900000000, -0.0001859700000000 ] - [ 0.0004027200000000, 0.0003606500000000, -0.0001859700000000 ] - [ 0.0000331100000000, 0.0002271400000000, -0.0002811200000000 ] - [ -0.0002132600000000, -0.0000848900000000, -0.0002811200000000 ] - [ 0.0001801500000000, -0.0001422400000000, -0.0002811200000000 ] - [ -0.0004074700000000, 0.0001412700000000, 0.0001457700000000 ] - [ 0.0000813900000000, -0.0004235200000000, 0.0001457700000000 ] - [ 0.0003260800000000, 0.0002822400000000, 0.0001457700000000 ] - [ -0.0004375200000000, 0.0002982500000000, -0.0004566600000000 ] - [ -0.0000395300000000, -0.0005280300000000, -0.0004566600000000 ] - [ 0.0004770500000000, 0.0002297800000000, -0.0004566600000000 ] - [ -0.0003629100000000, 0.0004727500000000, 0.0000262900000000 ] - [ -0.0002279600000000, -0.0005506600000000, 0.0000262900000000 ] - [ 0.0005908700000000, 0.0000779100000000, 0.0000262900000000 ] - [ -0.0001643900000000, -0.0001592500000000, -0.0001808300000000 ] - [ 0.0002201100000000, -0.0000627400000000, -0.0001808300000000 ] - [ -0.0000557200000000, 0.0002219900000000, -0.0001808300000000 ] - [ -0.0003863800000000, -0.0000096000000000, -0.0003544200000000 ] - [ 0.0002015100000000, -0.0003298100000000, -0.0003544200000000 ] - [ 0.0001848700000000, 0.0003394100000000, -0.0003544200000000 ] - [ -0.0002787800000000, -0.0000233400000000, 0.0000742900000000 ] - [ 0.0001191700000000, 0.0002531000000000, 0.0000742900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0510617800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008094200000000 ] - [ -0.0001164700000000, -0.0001929100000000, -0.0002045800000000 ] - [ 0.0001298500000000, 0.0001946800000000, -0.0000366300000000 ] - [ -0.0002335200000000, 0.0000151200000000, -0.0000366300000000 ] - [ 0.0001036700000000, -0.0002097900000000, -0.0000366300000000 ] - [ 0.0000140900000000, 0.0001119500000000, -0.0003386900000000 ] - [ -0.0001040000000000, -0.0000437800000000, -0.0003386900000000 ] - [ 0.0000899100000000, -0.0000681700000000, -0.0003386900000000 ] - [ -0.0019976000000000, 0.0025038100000000, 0.0022613700000000 ] - [ -0.0011695600000000, -0.0029818800000000, 0.0022613700000000 ] - [ 0.0031671600000000, 0.0004780700000000, 0.0022613700000000 ] - [ 0.0003186300000000, 0.0000210800000000, -0.0001474400000000 ] - [ -0.0001775700000000, 0.0002654100000000, -0.0001474400000000 ] - [ -0.0001410600000000, -0.0002864800000000, -0.0001474400000000 ] - [ -0.0006289500000000, -0.0006037200000000, 0.0001487500000000 ] - [ 0.0008373100000000, -0.0002428300000000, 0.0001487500000000 ] - [ -0.0002083600000000, 0.0008465400000000, 0.0001487500000000 ] - [ -0.0001088300000000, 0.0001973200000000, -0.0002045800000000 ] - [ 0.0002253000000000, -0.0000044100000000, -0.0002045800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004994800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003915400000000 ] - [ 0.0005303700000000, -0.0003552300000000, 0.0007719600000000 ] - [ 0.0017226600000000, -0.0007187200000000, 0.0003978600000000 ] - [ -0.0002389000000000, 0.0018512200000000, 0.0003978600000000 ] - [ -0.0014837600000000, -0.0011325100000000, 0.0003978600000000 ] - [ -0.0002108000000000, 0.0000099700000000, -0.0007634000000000 ] - [ 0.0000967700000000, -0.0001875400000000, -0.0007634000000000 ] - [ 0.0001140300000000, 0.0001775800000000, -0.0007634000000000 ] - [ 0.0000081000000000, 0.0000142900000000, 0.0005631100000000 ] - [ -0.0000164200000000, -0.0000001300000000, 0.0005631100000000 ] - [ 0.0000083200000000, -0.0000141600000000, 0.0005631100000000 ] - [ 0.0002871500000000, -0.0001207500000000, -0.0000466300000000 ] - [ -0.0000390000000000, 0.0003090500000000, -0.0000466300000000 ] - [ -0.0002481500000000, -0.0001883000000000, -0.0000466300000000 ] - [ -0.0000896100000000, -0.0003658400000000, 0.0000008600000000 ] - [ 0.0003616300000000, 0.0001053100000000, 0.0000008600000000 ] - [ -0.0002720200000000, 0.0002605300000000, 0.0000008600000000 ] - [ -0.0005728300000000, -0.0002817000000000, 0.0007719600000000 ] - [ 0.0000424500000000, 0.0006369300000000, 0.0007719600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004972800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007866000000000 ] - [ 0.0001596000000000, -0.0002297600000000, 0.0000742900000000 ] - [ 0.0001805100000000, 0.0001241200000000, 0.0000342800000000 ] - [ -0.0001977500000000, 0.0000942700000000, 0.0000342800000000 ] - [ 0.0000172400000000, -0.0002183900000000, 0.0000342800000000 ] - [ 0.0000032900000000, 0.0000201400000000, -0.0002921500000000 ] - [ -0.0000190800000000, -0.0000072200000000, -0.0002921500000000 ] - [ 0.0000157900000000, -0.0000129200000000, -0.0002921500000000 ] - [ -0.0001048000000000, -0.0000452000000000, 0.0005717900000000 ] - [ 0.0000915400000000, -0.0000681600000000, 0.0005717900000000 ] - [ 0.0000132600000000, 0.0001133600000000, 0.0005717900000000 ] - [ 0.0002580100000000, 0.0002131800000000, 0.0001929100000000 ] - [ -0.0003136200000000, 0.0001168600000000, 0.0001929100000000 ] - [ 0.0000556100000000, -0.0003300400000000, 0.0001929100000000 ] - [ -0.0005069400000000, -0.0000408100000000, 0.0003223500000000 ] - [ 0.0002888100000000, -0.0004186100000000, 0.0003223500000000 ] - [ 0.0002181200000000, 0.0004594300000000, 0.0003223500000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000518400000000, -0.0002852700000000, -0.0002413900000000 ] - [ 0.0001564700000000, 0.0000009100000000, -0.0000331100000000 ] - [ -0.0002729700000000, 0.0000977400000000, -0.0002413900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002538700000000 ] - [ 0.0000825600000000, 0.0000141600000000, 0.0001079200000000 ] - [ 0.0002211300000000, 0.0001875300000000, -0.0002413900000000 ] - [ -0.0000290200000000, -0.0000785800000000, 0.0001079200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000042800000000 ] - [ -0.0000774500000000, -0.0001359600000000, -0.0000331100000000 ] - [ -0.0000535400000000, 0.0000644200000000, 0.0001079200000000 ] - [ -0.0000790200000000, 0.0001350500000000, -0.0000331100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001351700000000 ] - [ 0.0000037300000000, 0.0004643800000000, 0.0000792400000000 ] - [ -0.0004040400000000, -0.0002289600000000, 0.0000792400000000 ] - [ 0.0004003000000000, -0.0002354300000000, 0.0000792400000000 ] - [ 0.0132897900000000, -0.0097730200000000, -0.0137730600000000 ] - [ 0.0018187900000000, 0.0163958100000000, -0.0137730600000000 ] - [ -0.0151085800000000, -0.0066227900000000, -0.0137730600000000 ] - [ 0.0011855600000000, -0.0008973300000000, -0.0000645900000000 ] - [ 0.0001843300000000, 0.0014753900000000, -0.0000645900000000 ] - [ -0.0013698900000000, -0.0005780600000000, -0.0000645900000000 ] - [ -0.0000442400000000, 0.0001241100000000, -0.0002768700000000 ] - [ -0.0000853600000000, -0.0001003600000000, -0.0002768700000000 ] - [ 0.0001296000000000, -0.0000237400000000, -0.0002768700000000 ] - [ 0.0001872600000000, 0.0003541100000000, -0.0003934300000000 ] - [ -0.0004003000000000, -0.0000148900000000, -0.0003934300000000 ] - [ 0.0002130400000000, -0.0003392300000000, -0.0003934300000000 ] - [ -0.0003348800000000, 0.0002124000000000, -0.0000274000000000 ] - [ -0.0000165000000000, -0.0003962100000000, -0.0000274000000000 ] - [ 0.0003513800000000, 0.0001838200000000, -0.0000274000000000 ] - [ -0.0002452000000000, -0.0003962800000000, 0.0012324300000000 ] - [ 0.0004657900000000, -0.0000142100000000, 0.0012324300000000 ] - [ -0.0002205900000000, 0.0004104900000000, 0.0012324300000000 ] - [ 0.0007203900000000, -0.0000727200000000, -0.0002865600000000 ] - [ -0.0002972200000000, 0.0006602300000000, -0.0002865600000000 ] - [ -0.0004231700000000, -0.0005875200000000, -0.0002865600000000 ] - [ 0.0005233000000000, 0.0006303000000000, 0.0006769300000000 ] - [ -0.0008075000000000, 0.0001380500000000, 0.0006769300000000 ] - [ 0.0002842000000000, -0.0007683400000000, 0.0006769300000000 ] - [ -0.0004795500000000, -0.0001420000000000, -0.0000472800000000 ] - [ 0.0003627500000000, -0.0003443100000000, -0.0000472800000000 ] - [ 0.0001168000000000, 0.0004863100000000, -0.0000472800000000 ] - [ -0.0000425300000000, -0.0000742600000000, 0.0003195200000000 ] - [ 0.0000855700000000, 0.0000003000000000, 0.0003195200000000 ] - [ -0.0000430500000000, 0.0000739600000000, 0.0003195200000000 ] - [ 0.0006310300000000, 0.0001129300000000, -0.0005878400000000 ] - [ -0.0004133200000000, 0.0004900200000000, -0.0005878400000000 ] - [ -0.0002177100000000, -0.0006029500000000, -0.0005878400000000 ] - [ -0.0001140100000000, 0.0000242400000000, -0.0000590700000000 ] - [ 0.0000780000000000, 0.0000866200000000, -0.0000590700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0500967300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002233000000000 ] - [ 0.0003153100000000, -0.0001473800000000, 0.0001903900000000 ] - [ 0.0000739600000000, 0.0001598000000000, 0.0000359200000000 ] - [ -0.0001753700000000, -0.0000158500000000, 0.0000359200000000 ] - [ 0.0001014100000000, -0.0001439500000000, 0.0000359200000000 ] - [ -0.0000079500000000, 0.0000420000000000, -0.0005570500000000 ] - [ -0.0000323900000000, -0.0000278800000000, -0.0005570500000000 ] - [ 0.0000403400000000, -0.0000141100000000, -0.0005570500000000 ] - [ 0.0018941600000000, -0.0024508500000000, -0.0014093600000000 ] - [ 0.0011754200000000, 0.0028658100000000, -0.0014093600000000 ] - [ -0.0030695800000000, -0.0004149600000000, -0.0014093600000000 ] - [ 0.0001381100000000, 0.0002363200000000, -0.0000758400000000 ] - [ -0.0002737100000000, 0.0000014500000000, -0.0000758400000000 ] - [ 0.0001356000000000, -0.0002377600000000, -0.0000758400000000 ] - [ 0.0001789200000000, 0.0003400000000000, 0.0000741300000000 ] - [ -0.0003839100000000, -0.0000150500000000, 0.0000741300000000 ] - [ 0.0002049900000000, -0.0003249500000000, 0.0000741300000000 ] - [ -0.0002852900000000, -0.0001993800000000, 0.0001903900000000 ] - [ -0.0000300200000000, 0.0003467600000000, 0.0001903900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005619100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006720900000000 ] - [ -0.0003180800000000, -0.0000047400000000, -0.0007607400000000 ] - [ -0.0015146200000000, 0.0010792300000000, -0.0003897000000000 ] - [ -0.0001773300000000, -0.0018513100000000, -0.0003897000000000 ] - [ 0.0016919500000000, 0.0007720800000000, -0.0003897000000000 ] - [ 0.0002128900000000, 0.0001438900000000, -0.0001120400000000 ] - [ -0.0002310500000000, 0.0001124200000000, -0.0001120400000000 ] - [ 0.0000181600000000, -0.0002563100000000, -0.0001120400000000 ] - [ -0.0001423500000000, 0.0000526100000000, 0.0003172400000000 ] - [ 0.0000256200000000, -0.0001495800000000, 0.0003172400000000 ] - [ 0.0001167300000000, 0.0000969800000000, 0.0003172400000000 ] - [ 0.0001659500000000, 0.0003867000000000, -0.0001481000000000 ] - [ -0.0004178700000000, -0.0000496300000000, -0.0001481000000000 ] - [ 0.0002519200000000, -0.0003370700000000, -0.0001481000000000 ] - [ -0.0003759000000000, 0.0001208800000000, 0.0002525500000000 ] - [ 0.0000832700000000, -0.0003859800000000, 0.0002525500000000 ] - [ 0.0002926300000000, 0.0002651000000000, 0.0002525500000000 ] - [ 0.0001549300000000, 0.0002778400000000, -0.0007607400000000 ] - [ 0.0001631500000000, -0.0002730900000000, -0.0007607400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005597400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002721700000000 ] - [ 0.0000360100000000, -0.0001108600000000, -0.0000590700000000 ] - [ 0.0000272800000000, 0.0002378000000000, -0.0000428600000000 ] - [ -0.0002195800000000, -0.0000952800000000, -0.0000428600000000 ] - [ 0.0001923000000000, -0.0001425200000000, -0.0000428600000000 ] - [ 0.0000034000000000, 0.0001312600000000, -0.0005930000000000 ] - [ -0.0001153700000000, -0.0000626800000000, -0.0005930000000000 ] - [ 0.0001119700000000, -0.0000685700000000, -0.0005930000000000 ] - [ -0.0000246000000000, 0.0001229800000000, 0.0003076400000000 ] - [ -0.0000942100000000, -0.0000827900000000, 0.0003076400000000 ] - [ 0.0001188000000000, -0.0000401900000000, 0.0003076400000000 ] - [ 0.0001960400000000, 0.0000446800000000, -0.0004353500000000 ] - [ -0.0001367200000000, 0.0001474300000000, -0.0004353500000000 ] - [ -0.0000593200000000, -0.0001921200000000, -0.0004353500000000 ] - [ 0.0000403900000000, -0.0002151300000000, -0.0001245700000000 ] - [ 0.0001661100000000, 0.0001425500000000, -0.0001245700000000 ] - [ -0.0002065000000000, 0.0000725800000000, -0.0001245700000000 ]- atom: 54 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002216300000000, -0.0001432900000000, 0.0000517900000000 ] - [ 0.0000138500000000, 0.0000104700000000, -0.0000607200000000 ] - [ -0.0000842400000000, 0.0001456300000000, 0.0000886100000000 ] - [ -0.0000422500000000, -0.0000799100000000, 0.0000705500000000 ] - [ -0.0000387200000000, -0.0001287700000000, -0.0000167200000000 ] - [ 0.0007617200000000, -0.0007044100000000, -0.0016076700000000 ] - [ -0.0000831600000000, 0.0000854400000000, 0.0000105600000000 ] - [ -0.0003380600000000, 0.0002318700000000, -0.0002861700000000 ] - [ -0.0000596700000000, -0.0000744900000000, -0.0000703100000000 ] - [ 0.0001204900000000, -0.0000129600000000, -0.0000069900000000 ] - [ 0.0011650400000000, -0.0002725500000000, -0.0031595700000000 ] - [ -0.0002396800000000, 0.0000994300000000, -0.0001358000000000 ] - [ 0.0000188300000000, 0.0004497300000000, 0.0000269500000000 ] - [ -0.0002865300000000, -0.0002895700000000, -0.0001387800000000 ] - [ 0.0004326400000000, -0.0001608300000000, -0.0002348600000000 ] - [ -0.0004197700000000, 0.0001873700000000, 0.0000754300000000 ] - [ 0.0001885600000000, -0.0006204300000000, 0.0001837500000000 ] - [ 0.0004752600000000, 0.0003331500000000, -0.0002672900000000 ] - [ 0.0003573000000000, 0.0004048700000000, 0.0004400200000000 ] - [ 0.0000146500000000, -0.0001321700000000, 0.0006009000000000 ] - [ -0.0000588100000000, -0.0003082100000000, 0.0010730300000000 ] - [ 0.0009645300000000, -0.0004790000000000, -0.0006033500000000 ] - [ -0.0003457700000000, 0.0003786100000000, 0.0001320800000000 ] - [ -0.0004911700000000, -0.0007010100000000, -0.0002513600000000 ] - [ 0.0006984700000000, 0.0018338800000000, -0.0008652900000000 ] - [ -0.0012408600000000, -0.0009587300000000, -0.0002179200000000 ] - [ 0.0075274500000000, -0.0085197300000000, 0.0051685000000000 ] - [ -0.0004309500000000, 0.0002229600000000, -0.0001470300000000 ] - [ -0.0000100400000000, -0.0003986800000000, -0.0002727300000000 ] - [ 0.0004659400000000, 0.0001672500000000, -0.0001290000000000 ] - [ -0.0000291700000000, 0.0000020200000000, 0.0004143900000000 ] - [ 0.0001151200000000, -0.0000117300000000, 0.0004112800000000 ] - [ -0.0000787300000000, 0.0000856900000000, 0.0004550700000000 ] - [ 0.0000344700000000, -0.0001691000000000, -0.0000557000000000 ] - [ 0.0016244100000000, 0.0001459800000000, 0.0001644800000000 ] - [ -0.0001734300000000, 0.0000582100000000, -0.0000924100000000 ] - [ 0.0002685800000000, 0.0004695700000000, 0.0002012100000000 ] - [ -0.0003939300000000, -0.0001579400000000, -0.0000319000000000 ] - [ 0.0003255800000000, -0.0002492000000000, 0.0000784700000000 ] - [ 0.0354362100000000, 0.0080642000000000, 0.0168931200000000 ] - [ 0.0001829100000000, 0.0003868200000000, -0.0003161800000000 ] - [ -0.0003769900000000, -0.0007515100000000, -0.0006965400000000 ] - [ -0.0004243800000000, -0.0001983300000000, 0.0001407400000000 ] - [ 0.0005684000000000, -0.0006928300000000, 0.0000106300000000 ] - [ 0.0000584700000000, 0.0003586900000000, 0.0000966900000000 ] - [ 0.0001409000000000, 0.0000995500000000, -0.0005212400000000 ] - [ -0.0001003500000000, 0.0001251700000000, -0.0004986000000000 ] - [ -0.0000444800000000, -0.0001445600000000, -0.0006490600000000 ] - [ -0.0007150600000000, -0.0004282800000000, -0.0003203200000000 ] - [ 0.0002448500000000, 0.0002408200000000, -0.0000363000000000 ] - [ 0.0000152100000000, 0.0000469600000000, -0.0004825200000000 ] - [ -0.0000037600000000, 0.0000635400000000, 0.0005069500000000 ] - [ 0.0010582600000000, 0.0006985800000000, -0.0016922900000000 ] - [ -0.0566624700000000, 0.0041229700000000, -0.0228200100000000 ] - [ -0.0001635900000000, -0.0005105300000000, -0.0001420300000000 ] - [ 0.0006037700000000, 0.0000672500000000, -0.0002059300000000 ] - [ 0.0003085600000000, 0.0007219700000000, -0.0006481300000000 ] - [ -0.0002330700000000, 0.0000163700000000, -0.0002948600000000 ] - [ 0.0003402700000000, -0.0000587400000000, -0.0003262500000000 ] - [ -0.0000236800000000, 0.0001922600000000, 0.0004171200000000 ] - [ -0.0000441500000000, -0.0000429000000000, 0.0003232200000000 ] - [ 0.0001797100000000, 0.0003250800000000, 0.0009340200000000 ] - [ 0.0004091400000000, -0.0008114600000000, -0.0000108400000000 ] - [ 0.0003378900000000, 0.0007750500000000, 0.0001897100000000 ] - [ 0.0001851200000000, 0.0011151800000000, -0.0004964700000000 ] - [ 0.0015315800000000, 0.0008464800000000, 0.0008033600000000 ] - [ 0.0001697100000000, -0.0006097800000000, 0.0002251300000000 ] - [ 0.0006153100000000, 0.0005443200000000, 0.0002357400000000 ] - [ 0.0000621900000000, 0.0001155300000000, 0.0000382400000000 ] - [ 0.0000683900000000, 0.0000376900000000, -0.0000340700000000 ] - [ -0.0000329300000000, -0.0000061200000000, -0.0004466900000000 ] - [ 0.0017036600000000, -0.0033692400000000, 0.0021118500000000 ] - [ 0.0001402800000000, -0.0001601800000000, 0.0000281700000000 ] - [ 0.0001359400000000, 0.0001844700000000, 0.0000090200000000 ] - [ -0.0001774100000000, 0.0001171200000000, -0.0001368900000000 ] - [ 0.0000436600000000, -0.0001983100000000, 0.0000740900000000 ] - [ 0.0001085900000000, -0.0000351700000000, -0.0004127600000000 ] - [ 0.0000554700000000, 0.0001130100000000, -0.0005021700000000 ] - [ 0.0000842100000000, -0.0019504400000000, 0.0026711000000000 ] - [ -0.0000587400000000, 0.0000191100000000, 0.0005081000000000 ] - [ 0.0000753200000000, -0.0000950200000000, 0.0006180400000000 ] - [ 0.0000018300000000, 0.0000831600000000, 0.0005335500000000 ] - [ -0.0000818100000000, 0.0000769900000000, -0.0001104800000000 ] - [ -0.0002093800000000, 0.0000652500000000, -0.0000698400000000 ] - [ 0.0000439500000000, -0.0002242800000000, -0.0000966700000000 ] - [ -0.0001974400000000, -0.0001782100000000, 0.0000575500000000 ] - [ 0.0000319600000000, -0.0001737500000000, 0.0001457700000000 ] - [ -0.0000820700000000, 0.0002701200000000, 0.0001598400000000 ] - [ -0.0002069900000000, -0.0000157800000000, 0.0000202500000000 ] - [ 0.0000494400000000, 0.0001855400000000, 0.0000556500000000 ] - [ 0.0030563700000000, 0.0002058800000000, 0.0010921000000000 ] - [ -0.0000201200000000, 0.0000228000000000, 0.0006139800000000 ] - [ 0.0001065100000000, -0.0003689100000000, -0.0000106300000000 ] - [ 0.0001345900000000, 0.0001709200000000, 0.0000287500000000 ] - [ -0.0002236000000000, 0.0000391200000000, 0.0000567600000000 ] - [ 0.0000144800000000, -0.0002273900000000, -0.0000001700000000 ] - [ -0.0000812700000000, 0.0000695200000000, -0.0003351300000000 ] - [ -0.0000394400000000, -0.0000997200000000, -0.0002472100000000 ] - [ 0.0000967800000000, -0.0000433800000000, -0.0004165200000000 ] - [ 0.0011667400000000, 0.0001324200000000, 0.0017257000000000 ] - [ -0.0000658200000000, -0.0002316500000000, 0.0004215600000000 ] - [ 0.0002187000000000, 0.0000435600000000, 0.0004186800000000 ] - [ 0.0002508400000000, 0.0001608700000000, -0.0002357200000000 ] - [ -0.0003099500000000, 0.0001537300000000, -0.0001762100000000 ] - [ 0.0000529400000000, -0.0002758600000000, -0.0001165800000000 ] - [ -0.0002390000000000, -0.0001998600000000, 0.0000888200000000 ] - [ 0.0003014000000000, -0.0001391600000000, 0.0001405000000000 ] - [ -0.0000789100000000, 0.0004238700000000, 0.0001153200000000 ]- atom: 54 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000713300000000, -0.0001277300000000, 0.0000739400000000 ] - [ 0.0002719900000000, -0.0000419100000000, -0.0000593600000000 ] - [ -0.0000863500000000, 0.0000867200000000, 0.0000316000000000 ] - [ 0.0000373300000000, 0.0000735300000000, -0.0000713900000000 ] - [ -0.0000871500000000, -0.0000906200000000, 0.0000167900000000 ] - [ -0.0004624900000000, 0.0006818700000000, 0.0017193000000000 ] - [ -0.0000577400000000, 0.0001052500000000, -0.0000134800000000 ] - [ 0.0003365200000000, -0.0002399000000000, 0.0002115300000000 ] - [ -0.0000989300000000, -0.0001922700000000, -0.0000548400000000 ] - [ 0.0001135200000000, -0.0000135600000000, 0.0000101900000000 ] - [ -0.0013423800000000, 0.0005092400000000, 0.0030048300000000 ] - [ 0.0002369500000000, -0.0001061600000000, 0.0002123800000000 ] - [ -0.0000020800000000, 0.0004826600000000, -0.0001232500000000 ] - [ -0.0005062900000000, -0.0001559900000000, 0.0000443500000000 ] - [ 0.0003663100000000, -0.0002846500000000, 0.0001344900000000 ] - [ -0.0003663900000000, 0.0002829100000000, 0.0000259000000000 ] - [ -0.0001785800000000, -0.0002881100000000, -0.0000903700000000 ] - [ 0.0003256100000000, 0.0001507700000000, 0.0003592400000000 ] - [ -0.0005415600000000, -0.0006239600000000, 0.0001066300000000 ] - [ 0.0002793700000000, 0.0001015900000000, -0.0000446200000000 ] - [ -0.0000350200000000, 0.0005603500000000, -0.0005237000000000 ] - [ -0.0007061000000000, 0.0005346200000000, 0.0000446500000000 ] - [ 0.0001709000000000, -0.0001574100000000, -0.0006868200000000 ] - [ 0.0003941900000000, 0.0004297700000000, -0.0003065000000000 ] - [ -0.0005661700000000, -0.0009276400000000, 0.0008787100000000 ] - [ 0.0004239900000000, 0.0006129100000000, 0.0002313900000000 ] - [ -0.0068291600000000, 0.0078855000000000, -0.0050922000000000 ] - [ -0.0003885500000000, 0.0001885100000000, -0.0000577300000000 ] - [ 0.0000846200000000, -0.0005105200000000, 0.0000601400000000 ] - [ 0.0003032200000000, 0.0003716700000000, -0.0000858200000000 ] - [ -0.0001908400000000, -0.0001767200000000, 0.0005322100000000 ] - [ 0.0001507400000000, -0.0000851100000000, 0.0005337600000000 ] - [ 0.0000542900000000, 0.0001838500000000, 0.0004879200000000 ] - [ 0.0002576000000000, 0.0002475600000000, -0.0000693400000000 ] - [ -0.0018328000000000, 0.0000952900000000, -0.0002912900000000 ] - [ 0.0000868600000000, -0.0003638200000000, -0.0000270400000000 ] - [ -0.0001883200000000, 0.0004645400000000, 0.0000198900000000 ] - [ -0.0004319700000000, -0.0002321100000000, 0.0002428000000000 ] - [ 0.0004376700000000, -0.0002548500000000, 0.0001314900000000 ] - [ -0.0375514200000000, -0.0079467200000000, -0.0177815100000000 ] - [ -0.0000619900000000, -0.0012637000000000, 0.0003021700000000 ] - [ 0.0010974800000000, 0.0013192800000000, 0.0006837600000000 ] - [ 0.0002097200000000, -0.0000370200000000, -0.0000160900000000 ] - [ -0.0002631300000000, 0.0006387300000000, 0.0001162500000000 ] - [ -0.0001292500000000, -0.0000706800000000, 0.0000232400000000 ] - [ 0.0001006900000000, 0.0000177100000000, -0.0004099400000000 ] - [ -0.0001096600000000, 0.0000585000000000, -0.0004499100000000 ] - [ 0.0000067700000000, -0.0001373800000000, -0.0002936900000000 ] - [ 0.0003105800000000, 0.0004464200000000, 0.0003321400000000 ] - [ -0.0000402600000000, 0.0001092200000000, 0.0000489300000000 ] - [ -0.0000066100000000, -0.0000533300000000, -0.0005395800000000 ] - [ -0.0000064100000000, -0.0000626300000000, 0.0005163600000000 ] - [ -0.0008579400000000, -0.0010508200000000, 0.0017096500000000 ] - [ 0.0583074000000000, -0.0034041400000000, 0.0236927200000000 ] - [ -0.0002418800000000, 0.0005110700000000, 0.0001365600000000 ] - [ -0.0004034100000000, -0.0004186700000000, 0.0002109100000000 ] - [ -0.0003021100000000, -0.0005617400000000, -0.0002277000000000 ] - [ 0.0000994200000000, -0.0000989100000000, -0.0005952500000000 ] - [ -0.0002137600000000, -0.0000207700000000, -0.0005572600000000 ] - [ -0.0001119000000000, -0.0001196200000000, 0.0004666500000000 ] - [ 0.0000443700000000, -0.0001112300000000, 0.0005669500000000 ] - [ -0.0000528900000000, -0.0002407800000000, -0.0000503900000000 ] - [ 0.0000464200000000, 0.0010686900000000, -0.0002183100000000 ] - [ -0.0007802900000000, -0.0004958500000000, -0.0004062700000000 ] - [ -0.0002127200000000, -0.0016380400000000, 0.0002644600000000 ] - [ -0.0020095700000000, -0.0011690600000000, -0.0005817200000000 ] - [ 0.0002902500000000, 0.0003618500000000, -0.0000028900000000 ] - [ -0.0006247400000000, -0.0000191500000000, -0.0000052000000000 ] - [ -0.0004602200000000, -0.0001037900000000, -0.0000585500000000 ] - [ 0.0001295900000000, 0.0003159200000000, 0.0000225600000000 ] - [ 0.0000402200000000, -0.0000009300000000, -0.0006069900000000 ] - [ -0.0016948800000000, 0.0033391800000000, -0.0010626000000000 ] - [ 0.0000781500000000, -0.0001925100000000, -0.0000222100000000 ] - [ 0.0000737700000000, 0.0001772600000000, -0.0000052600000000 ] - [ -0.0002382600000000, -0.0001165600000000, 0.0001348100000000 ] - [ 0.0001576400000000, -0.0001625600000000, -0.0000615100000000 ] - [ -0.0000968800000000, 0.0001873100000000, -0.0004509300000000 ] - [ -0.0001851900000000, -0.0002014700000000, -0.0003730700000000 ] - [ 0.0000251900000000, 0.0018832300000000, -0.0035528600000000 ] - [ -0.0000767900000000, 0.0000494900000000, 0.0003669000000000 ] - [ -0.0000772600000000, -0.0000588400000000, 0.0002606000000000 ] - [ 0.0001201600000000, 0.0000096000000000, 0.0003335900000000 ] - [ 0.0005365900000000, 0.0001874100000000, -0.0000878100000000 ] - [ -0.0002594200000000, 0.0001907700000000, -0.0001328900000000 ] - [ -0.0000613500000000, -0.0003169700000000, -0.0001022800000000 ] - [ -0.0002526500000000, -0.0001124400000000, 0.0001939700000000 ] - [ 0.0004254600000000, -0.0000924300000000, 0.0001080400000000 ] - [ 0.0000756100000000, 0.0002509500000000, 0.0000888000000000 ] - [ -0.0002084500000000, 0.0000268800000000, -0.0000238800000000 ] - [ 0.0001607200000000, 0.0001744200000000, -0.0000580700000000 ] - [ -0.0031145800000000, -0.0001979600000000, -0.0021502100000000 ] - [ 0.0000102100000000, -0.0000211200000000, 0.0004391000000000 ] - [ 0.0001044800000000, 0.0000295600000000, 0.0000329800000000 ] - [ 0.0000713700000000, 0.0001936200000000, -0.0000360900000000 ] - [ -0.0001903900000000, -0.0000439700000000, -0.0000701700000000 ] - [ 0.0001957900000000, -0.0001307100000000, 0.0000003200000000 ] - [ 0.0001005200000000, 0.0000867400000000, -0.0005345900000000 ] - [ -0.0000936900000000, 0.0000221400000000, -0.0006318700000000 ] - [ 0.0000259500000000, -0.0000387000000000, -0.0004571800000000 ] - [ -0.0013104900000000, -0.0000603000000000, -0.0008870600000000 ] - [ 0.0000537600000000, 0.0000767300000000, 0.0004554700000000 ] - [ -0.0000933300000000, 0.0000410000000000, 0.0004459300000000 ] - [ 0.0002016800000000, 0.0000929200000000, -0.0000126600000000 ] - [ -0.0001479500000000, 0.0001093800000000, -0.0000732900000000 ] - [ -0.0000823400000000, -0.0002610500000000, -0.0001377500000000 ] - [ -0.0002195900000000, -0.0000866900000000, 0.0001082100000000 ] - [ 0.0001544200000000, -0.0001374700000000, 0.0000616100000000 ] - [ 0.0000851000000000, 0.0001046700000000, 0.0000854500000000 ]- atom: 54 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001467200000000, -0.0000732800000000, 0.0001601100000000 ] - [ 0.0001261100000000, 0.0000094200000000, -0.0000481200000000 ] - [ -0.0001167900000000, 0.0001181600000000, 0.0000722000000000 ] - [ 0.0000020800000000, -0.0000057200000000, 0.0001734900000000 ] - [ -0.0000381300000000, -0.0001244700000000, -0.0000720500000000 ] - [ -0.0015460700000000, 0.0024761900000000, 0.0080408200000000 ] - [ -0.0000617300000000, 0.0001062700000000, -0.0000963800000000 ] - [ -0.0004396600000000, 0.0003624600000000, -0.0004025600000000 ] - [ -0.0000225400000000, -0.0003564100000000, 0.0000341100000000 ] - [ 0.0001119700000000, -0.0000260800000000, -0.0000933900000000 ] - [ -0.0029491400000000, 0.0003492200000000, 0.0076260400000000 ] - [ -0.0005360800000000, 0.0001930900000000, -0.0003267600000000 ] - [ 0.0000047400000000, 0.0004222400000000, -0.0000063300000000 ] - [ -0.0004410000000000, -0.0004435600000000, -0.0000224000000000 ] - [ 0.0004584700000000, -0.0001675200000000, -0.0001384600000000 ] - [ -0.0004062900000000, 0.0001649000000000, -0.0000506400000000 ] - [ 0.0001692900000000, -0.0003013700000000, 0.0000599100000000 ] - [ 0.0004415500000000, 0.0002558200000000, 0.0000800200000000 ] - [ -0.0000575300000000, -0.0000564600000000, 0.0007261300000000 ] - [ -0.0001294500000000, -0.0002850700000000, 0.0006378900000000 ] - [ 0.0002458500000000, 0.0004436600000000, 0.0012245600000000 ] - [ 0.0000130000000000, -0.0004711400000000, 0.0006358400000000 ] - [ 0.0000783300000000, 0.0005378800000000, 0.0000255800000000 ] - [ -0.0001806800000000, -0.0001521100000000, 0.0001219000000000 ] - [ 0.0000671500000000, 0.0007389300000000, -0.0000697500000000 ] - [ -0.0006759700000000, -0.0001016000000000, 0.0001907900000000 ] - [ 0.0062182600000000, -0.0171512300000000, 0.0105884400000000 ] - [ -0.0004203800000000, 0.0002084300000000, -0.0002648800000000 ] - [ 0.0000150300000000, -0.0003967700000000, -0.0004629000000000 ] - [ 0.0005591300000000, 0.0001603500000000, -0.0003618000000000 ] - [ -0.0000823200000000, 0.0000380400000000, 0.0002141700000000 ] - [ 0.0000934300000000, 0.0000036500000000, 0.0004409000000000 ] - [ -0.0000771100000000, 0.0000520500000000, 0.0003871500000000 ] - [ 0.0001407600000000, -0.0000320900000000, -0.0002375100000000 ] - [ 0.0006863400000000, 0.0008168100000000, -0.0009845200000000 ] - [ -0.0002232200000000, -0.0001107700000000, -0.0002746400000000 ] - [ 0.0002140300000000, 0.0003769900000000, -0.0001387800000000 ] - [ -0.0004740200000000, -0.0002149600000000, -0.0002402400000000 ] - [ 0.0003807200000000, -0.0002378800000000, -0.0000505600000000 ] - [ 0.0168296800000000, 0.0035427600000000, 0.0105366400000000 ] - [ -0.0001375500000000, -0.0002385500000000, 0.0001658200000000 ] - [ 0.0001168800000000, 0.0001185100000000, -0.0000985600000000 ] - [ -0.0001517900000000, -0.0000551300000000, -0.0000965700000000 ] - [ -0.0000358500000000, -0.0009694600000000, -0.0008129100000000 ] - [ -0.0000611200000000, 0.0001540700000000, -0.0000733500000000 ] - [ 0.0001733200000000, 0.0000644400000000, -0.0005965700000000 ] - [ -0.0000882400000000, 0.0001688500000000, -0.0005649800000000 ] - [ -0.0002038500000000, -0.0001952300000000, -0.0007772100000000 ] - [ -0.0002229300000000, 0.0024602200000000, 0.0014015400000000 ] - [ 0.0001284700000000, 0.0001291600000000, -0.0000468800000000 ] - [ -0.0000519600000000, -0.0000294500000000, -0.0005546300000000 ] - [ -0.0000115400000000, 0.0000621900000000, 0.0004783300000000 ] - [ -0.0020489200000000, -0.0013945700000000, 0.0014121500000000 ] - [ -0.0230905600000000, 0.0136978700000000, -0.0490479800000000 ] - [ -0.0001391000000000, -0.0002006700000000, -0.0001594300000000 ] - [ 0.0003119400000000, -0.0001393900000000, -0.0001538300000000 ] - [ -0.0003884700000000, -0.0004265200000000, -0.0004688300000000 ] - [ -0.0000531300000000, 0.0000423000000000, -0.0006125200000000 ] - [ 0.0000830300000000, -0.0001327500000000, -0.0003973500000000 ] - [ 0.0000148200000000, 0.0000614600000000, 0.0004896300000000 ] - [ -0.0000603400000000, -0.0001373800000000, 0.0002806400000000 ] - [ 0.0003072200000000, 0.0006435700000000, 0.0004077100000000 ] - [ 0.0002733900000000, -0.0000099200000000, -0.0002289600000000 ] - [ 0.0004563100000000, 0.0005977300000000, -0.0000244800000000 ] - [ 0.0000898100000000, -0.0009643600000000, -0.0004166300000000 ] - [ 0.0004446700000000, 0.0001085600000000, -0.0001742900000000 ] - [ 0.0001693200000000, -0.0009302800000000, 0.0002066400000000 ] - [ 0.0001371500000000, 0.0002834400000000, 0.0000076300000000 ] - [ 0.0000439200000000, 0.0000588600000000, 0.0000750000000000 ] - [ 0.0001528800000000, 0.0001806000000000, -0.0000601300000000 ] - [ 0.0000581100000000, -0.0000461800000000, -0.0004925200000000 ] - [ -0.0001574000000000, -0.0005457700000000, 0.0009227500000000 ] - [ 0.0001391800000000, -0.0001517100000000, 0.0000627300000000 ] - [ 0.0001399200000000, 0.0001950300000000, 0.0000768800000000 ] - [ -0.0003477100000000, -0.0000792100000000, 0.0003017800000000 ] - [ 0.0000365600000000, -0.0002189000000000, 0.0001561600000000 ] - [ 0.0000323300000000, 0.0001330400000000, -0.0004856800000000 ] - [ 0.0000325300000000, -0.0000136200000000, -0.0005960000000000 ] - [ 0.0022299300000000, -0.0025585900000000, 0.0040723500000000 ] - [ -0.0000687400000000, 0.0000268900000000, 0.0005379200000000 ] - [ 0.0001082000000000, -0.0000962000000000, 0.0007928200000000 ] - [ 0.0000055900000000, 0.0000651500000000, 0.0007139900000000 ] - [ -0.0000012400000000, 0.0001329100000000, -0.0000277400000000 ] - [ -0.0002030100000000, 0.0001220500000000, -0.0000129000000000 ] - [ 0.0000088200000000, -0.0002575900000000, -0.0000542300000000 ] - [ -0.0002642200000000, -0.0002115500000000, 0.0001390300000000 ] - [ 0.0001481500000000, -0.0002609800000000, 0.0001743300000000 ] - [ 0.0000268200000000, 0.0002661300000000, 0.0001272200000000 ] - [ -0.0002170700000000, -0.0000321600000000, 0.0000575700000000 ] - [ 0.0001031800000000, 0.0001829900000000, 0.0001179600000000 ] - [ 0.0004060800000000, 0.0004005900000000, -0.0001328300000000 ] - [ 0.0000600500000000, -0.0000242000000000, 0.0005695000000000 ] - [ 0.0001840800000000, -0.0004101500000000, 0.0000962200000000 ] - [ 0.0001133900000000, 0.0001532300000000, 0.0000719800000000 ] - [ -0.0002172900000000, 0.0000724400000000, 0.0001443000000000 ] - [ 0.0001081500000000, -0.0000290900000000, 0.0003038400000000 ] - [ -0.0000296000000000, 0.0001226500000000, -0.0001545800000000 ] - [ -0.0000043800000000, -0.0001213200000000, -0.0000880300000000 ] - [ 0.0000698100000000, -0.0000454600000000, -0.0003355700000000 ] - [ 0.0031629400000000, -0.0005602100000000, 0.0048857800000000 ] - [ 0.0000214700000000, -0.0001837200000000, 0.0002821600000000 ] - [ 0.0000284100000000, -0.0000009300000000, 0.0003825300000000 ] - [ 0.0002317700000000, 0.0000853800000000, -0.0001307100000000 ] - [ -0.0001463800000000, 0.0002691700000000, -0.0000851800000000 ] - [ 0.0000157200000000, -0.0001923700000000, -0.0001212400000000 ] - [ -0.0002206500000000, -0.0001680200000000, 0.0001531000000000 ] - [ 0.0002454800000000, -0.0001499600000000, 0.0001987500000000 ] - [ -0.0001212900000000, 0.0004531700000000, 0.0001825500000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000916000000000, -0.0000985800000000, 0.0000150200000000 ] - [ -0.0000988400000000, 0.0002753800000000, -0.0000898400000000 ] - [ -0.0001039200000000, 0.0000800400000000, 0.0000094600000000 ] - [ 0.0002621400000000, 0.0016710000000000, 0.0014212600000000 ] - [ -0.0000920900000000, -0.0000457200000000, -0.0000876300000000 ] - [ 0.0001138200000000, -0.0000057000000000, 0.0000630200000000 ] - [ -0.0000805200000000, 0.0001312900000000, -0.0000311500000000 ] - [ 0.0000092100000000, -0.0000665300000000, -0.0000804200000000 ] - [ -0.0001030000000000, -0.0001540700000000, -0.0000392000000000 ] - [ 0.0001650200000000, -0.0000916200000000, 0.0000205000000000 ] - [ 0.0007029300000000, 0.0020195200000000, 0.0006869100000000 ] - [ -0.0001287400000000, 0.0000307000000000, 0.0000416300000000 ] - [ 0.0092752500000000, -0.0007682700000000, -0.0167355300000000 ] - [ 0.0000777200000000, -0.0000084100000000, 0.0003218100000000 ] - [ -0.0000255900000000, -0.0000758200000000, -0.0001884900000000 ] - [ -0.0003192700000000, 0.0003013500000000, -0.0000244800000000 ] - [ 0.0000033000000000, -0.0004850400000000, 0.0000348200000000 ] - [ 0.0005022100000000, 0.0003813700000000, 0.0001672400000000 ] - [ -0.0002276100000000, -0.0001283100000000, 0.0001636800000000 ] - [ 0.0009628400000000, 0.0002330800000000, -0.0007692700000000 ] - [ -0.0000224500000000, 0.0001420400000000, 0.0002169500000000 ] - [ 0.0002214200000000, -0.0001483600000000, -0.0006530100000000 ] - [ -0.0005300600000000, -0.0002216700000000, -0.0001235300000000 ] - [ 0.0285478600000000, -0.0258202600000000, 0.0079177700000000 ] - [ -0.0000534800000000, 0.0003830100000000, -0.0001459300000000 ] - [ -0.0001957900000000, -0.0004509400000000, -0.0002852100000000 ] - [ 0.0006170100000000, -0.0004589300000000, -0.0001017400000000 ] - [ -0.0004657600000000, 0.0002396800000000, -0.0001457100000000 ] - [ 0.0008682300000000, -0.0011181900000000, -0.0001316700000000 ] - [ 0.0004279600000000, 0.0002589000000000, -0.0000437700000000 ] - [ 0.0000194700000000, -0.0000816900000000, 0.0003706500000000 ] - [ 0.0000334800000000, -0.0000299100000000, 0.0004706600000000 ] - [ 0.0001265700000000, 0.0002537000000000, 0.0004370700000000 ] - [ 0.0004053900000000, 0.0001395200000000, -0.0000685200000000 ] - [ -0.0001630900000000, 0.0001018800000000, -0.0001004100000000 ] - [ -0.0000923500000000, -0.0001895400000000, -0.0000971700000000 ] - [ -0.0000057500000000, 0.0005410700000000, 0.0000872700000000 ] - [ -0.0005407000000000, -0.0001896500000000, 0.0000572600000000 ] - [ 0.0005436000000000, -0.0001388400000000, 0.0004026600000000 ] - [ -0.0008470300000000, 0.0004219300000000, 0.0004584600000000 ] - [ -0.0002087000000000, -0.0009875700000000, -0.0000494900000000 ] - [ 0.0001439500000000, 0.0020632000000000, 0.0003932000000000 ] - [ -0.0004390200000000, 0.0005590600000000, 0.0004305800000000 ] - [ 0.0003700800000000, -0.0001979000000000, 0.0001659500000000 ] - [ -0.0004200800000000, 0.0000333700000000, 0.0003335900000000 ] - [ 0.0001026700000000, -0.0000580000000000, -0.0005994800000000 ] - [ 0.0006845200000000, 0.0004851500000000, 0.0007913600000000 ] - [ -0.0001065400000000, -0.0000305800000000, -0.0004614200000000 ] - [ -0.0000007300000000, 0.0004679900000000, -0.0001255400000000 ] - [ 0.0006523100000000, -0.0009675600000000, 0.0003802700000000 ] - [ -0.0000778800000000, 0.0000086600000000, -0.0004964700000000 ] - [ -0.0005004400000000, -0.0012674600000000, 0.0016908900000000 ] - [ 0.0001678100000000, -0.0001358400000000, -0.0000388300000000 ] - [ 0.0004119400000000, 0.0005710700000000, -0.0003957300000000 ] - [ 0.0000704600000000, 0.0000197500000000, 0.0000636400000000 ] - [ 0.0000572700000000, -0.0003083900000000, 0.0000677000000000 ] - [ -0.0487095600000000, 0.0257466000000000, 0.0054035500000000 ] - [ 0.0002540500000000, 0.0009283900000000, -0.0001136000000000 ] - [ 0.0008639700000000, -0.0012756600000000, -0.0002730700000000 ] - [ -0.0002009800000000, 0.0000379000000000, 0.0004945100000000 ] - [ -0.0000378300000000, -0.0000783500000000, 0.0004381400000000 ] - [ 0.0000476100000000, -0.0000732300000000, 0.0004051500000000 ] - [ 0.0003500800000000, 0.0001108600000000, -0.0000922100000000 ] - [ -0.0007255800000000, 0.0004396300000000, -0.0006240900000000 ] - [ 0.0000575000000000, -0.0001503500000000, -0.0000143700000000 ] - [ -0.0001673200000000, -0.0000175400000000, 0.0001341400000000 ] - [ 0.0013866100000000, 0.0000942900000000, 0.0000144000000000 ] - [ 0.0042397400000000, -0.0027375800000000, 0.0016278900000000 ] - [ -0.0003645900000000, -0.0001606800000000, 0.0002101600000000 ] - [ 0.0001422000000000, 0.0001937700000000, 0.0000002000000000 ] - [ -0.0001054500000000, 0.0000427700000000, -0.0005238300000000 ] - [ 0.0000170400000000, 0.0000631400000000, 0.0005434800000000 ] - [ -0.0000313900000000, -0.0003479300000000, -0.0000696500000000 ] - [ 0.0000170300000000, 0.0002039000000000, -0.0000383600000000 ] - [ -0.0002055900000000, -0.0000123600000000, -0.0000043900000000 ] - [ 0.0001796000000000, -0.0001534100000000, -0.0000980300000000 ] - [ 0.0000289100000000, 0.0000901600000000, -0.0003764400000000 ] - [ -0.0001827400000000, 0.0000695100000000, -0.0005453400000000 ] - [ 0.0000123900000000, 0.0000130100000000, -0.0005013600000000 ] - [ -0.0000393100000000, 0.0000373500000000, 0.0004490200000000 ] - [ -0.0001737300000000, 0.0000970200000000, 0.0008368900000000 ] - [ 0.0000522800000000, 0.0000611200000000, 0.0004132700000000 ] - [ 0.0002264200000000, 0.0000680000000000, -0.0000385900000000 ] - [ -0.0001981000000000, 0.0001251800000000, -0.0000714400000000 ] - [ -0.0000772700000000, -0.0002659400000000, -0.0000633500000000 ] - [ -0.0002865200000000, -0.0000994200000000, 0.0001775200000000 ] - [ 0.0002328500000000, -0.0001440000000000, 0.0002030600000000 ] - [ 0.0000952200000000, 0.0002165700000000, 0.0001140500000000 ] - [ -0.0001434300000000, -0.0000228600000000, 0.0000035100000000 ] - [ 0.0000019900000000, 0.0001494200000000, 0.0000179200000000 ] - [ 0.0009237900000000, -0.0004262700000000, -0.0007354100000000 ] - [ 0.0000862100000000, -0.0000769500000000, 0.0004309200000000 ] - [ 0.0002987300000000, -0.0001807800000000, -0.0000603600000000 ] - [ 0.0002085700000000, 0.0001572100000000, 0.0000196200000000 ] - [ -0.0011548900000000, 0.0013529200000000, 0.0010999800000000 ] - [ 0.0000475400000000, -0.0002379800000000, -0.0000232200000000 ] - [ 0.0000351300000000, 0.0000753200000000, -0.0004316800000000 ] - [ 0.0000211800000000, -0.0000103200000000, -0.0003968700000000 ] - [ 0.0000643100000000, -0.0002258800000000, -0.0010749700000000 ] - [ 0.0000828700000000, 0.0001024400000000, 0.0004651700000000 ] - [ 0.0001327400000000, 0.0000921500000000, 0.0004391700000000 ] - [ 0.0001213700000000, -0.0001068500000000, 0.0003988300000000 ] - [ 0.0018294500000000, -0.0006364400000000, -0.0037639200000000 ] - [ -0.0003484400000000, 0.0001118900000000, -0.0001504600000000 ] - [ 0.0004952600000000, -0.0001690600000000, -0.0000421300000000 ] - [ -0.0000511600000000, -0.0002141000000000, 0.0002174500000000 ] - [ 0.0000210800000000, -0.0002234200000000, -0.0000569100000000 ] - [ 0.0000247700000000, 0.0002824800000000, 0.0000544200000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000587500000000, -0.0001741800000000, 0.0001099000000000 ] - [ 0.0003903100000000, -0.0003095600000000, -0.0000303300000000 ] - [ -0.0000671100000000, 0.0001541300000000, 0.0001104400000000 ] - [ -0.0002927200000000, -0.0016945700000000, -0.0014297900000000 ] - [ -0.0000356700000000, -0.0001738100000000, 0.0000851100000000 ] - [ 0.0001742300000000, -0.0000151600000000, 0.0000622000000000 ] - [ -0.0000613100000000, 0.0000605200000000, 0.0000280900000000 ] - [ -0.0000141100000000, 0.0000600800000000, 0.0000022700000000 ] - [ -0.0000555400000000, -0.0001132300000000, -0.0000856400000000 ] - [ 0.0000713800000000, 0.0000653300000000, -0.0000174000000000 ] - [ -0.0008671000000000, -0.0018187900000000, -0.0008223900000000 ] - [ 0.0001255400000000, -0.0000369700000000, 0.0000357200000000 ] - [ -0.0093632800000000, 0.0016864500000000, 0.0165455500000000 ] - [ -0.0008722300000000, -0.0004334600000000, -0.0004174100000000 ] - [ 0.0008233400000000, -0.0003723100000000, 0.0000963300000000 ] - [ -0.0004730400000000, 0.0001696200000000, 0.0001244800000000 ] - [ 0.0000096700000000, -0.0004284700000000, 0.0000558700000000 ] - [ 0.0002996700000000, 0.0001035700000000, -0.0000834000000000 ] - [ 0.0000569200000000, -0.0000890300000000, 0.0003855300000000 ] - [ -0.0006710500000000, -0.0002532500000000, 0.0013184400000000 ] - [ -0.0000625000000000, 0.0001058900000000, 0.0003251500000000 ] - [ 0.0000359400000000, 0.0002043600000000, 0.0001111200000000 ] - [ 0.0003728300000000, 0.0004599400000000, -0.0004293500000000 ] - [ -0.0281119800000000, 0.0247024200000000, -0.0081616500000000 ] - [ 0.0001815700000000, 0.0005235200000000, 0.0001673800000000 ] - [ -0.0006209700000000, 0.0001081300000000, 0.0002979900000000 ] - [ 0.0000990600000000, -0.0000709200000000, 0.0001120400000000 ] - [ -0.0003587500000000, 0.0001689600000000, -0.0000612400000000 ] - [ -0.0007872100000000, 0.0002003900000000, -0.0000822600000000 ] - [ 0.0003463000000000, 0.0002860800000000, -0.0001732700000000 ] - [ -0.0002311300000000, -0.0000952000000000, 0.0005739500000000 ] - [ 0.0002278000000000, -0.0000545600000000, 0.0004690700000000 ] - [ -0.0001486200000000, 0.0000066900000000, 0.0004971500000000 ] - [ -0.0001203500000000, -0.0000654300000000, -0.0000472200000000 ] - [ -0.0000300600000000, 0.0001446500000000, -0.0000312300000000 ] - [ 0.0000000900000000, -0.0001107300000000, -0.0000255400000000 ] - [ 0.0000892500000000, 0.0003991200000000, 0.0001304300000000 ] - [ -0.0002875600000000, -0.0002007700000000, 0.0001543500000000 ] - [ 0.0002249800000000, -0.0003674000000000, -0.0001950500000000 ] - [ 0.0000280300000000, -0.0000611000000000, -0.0004668900000000 ] - [ 0.0003182100000000, 0.0001064700000000, 0.0000363500000000 ] - [ 0.0005829600000000, -0.0014853600000000, -0.0004097900000000 ] - [ 0.0002360300000000, -0.0007860300000000, -0.0003105600000000 ] - [ -0.0000634100000000, 0.0001491300000000, -0.0000409600000000 ] - [ 0.0003450300000000, 0.0002491000000000, -0.0002212900000000 ] - [ 0.0001356400000000, 0.0001701000000000, -0.0003307600000000 ] - [ -0.0008796300000000, -0.0003026900000000, -0.0017264100000000 ] - [ 0.0000651300000000, -0.0002425900000000, -0.0004751900000000 ] - [ -0.0003918700000000, -0.0004507100000000, 0.0001329300000000 ] - [ -0.0004602800000000, 0.0013046500000000, -0.0003617700000000 ] - [ 0.0000874000000000, -0.0000151100000000, -0.0005215900000000 ] - [ 0.0004925900000000, 0.0012590200000000, -0.0006528900000000 ] - [ 0.0000428300000000, -0.0001972300000000, 0.0000292800000000 ] - [ -0.0001999100000000, -0.0002162400000000, 0.0003988400000000 ] - [ -0.0004843900000000, -0.0000192100000000, -0.0000697900000000 ] - [ 0.0001447900000000, -0.0000485400000000, -0.0000599400000000 ] - [ 0.0481945700000000, -0.0246809100000000, -0.0065043800000000 ] - [ -0.0003821900000000, -0.0010022900000000, -0.0007770200000000 ] - [ -0.0007409700000000, 0.0012125200000000, -0.0006179000000000 ] - [ 0.0000669700000000, 0.0000313300000000, 0.0003913700000000 ] - [ 0.0000326300000000, -0.0000791400000000, 0.0004578800000000 ] - [ 0.0000809500000000, 0.0001653600000000, 0.0004822500000000 ] - [ 0.0001070600000000, 0.0001566200000000, -0.0001294100000000 ] - [ 0.0002476600000000, -0.0001644400000000, 0.0003932600000000 ] - [ -0.0000797100000000, -0.0003953300000000, -0.0002086000000000 ] - [ -0.0002943300000000, -0.0002749600000000, 0.0000897100000000 ] - [ -0.0009456700000000, -0.0003727000000000, 0.0002158300000000 ] - [ -0.0041434100000000, 0.0032462700000000, -0.0013770100000000 ] - [ -0.0000330000000000, 0.0001723300000000, -0.0002338800000000 ] - [ 0.0000530200000000, 0.0001484600000000, -0.0000166700000000 ] - [ 0.0001123800000000, -0.0000506300000000, -0.0005261000000000 ] - [ -0.0000288000000000, -0.0000587300000000, 0.0005046400000000 ] - [ 0.0002453800000000, 0.0000014300000000, 0.0000757300000000 ] - [ 0.0001959300000000, 0.0001640200000000, 0.0000414800000000 ] - [ -0.0002171000000000, 0.0000135700000000, 0.0000016700000000 ] - [ 0.0000239500000000, -0.0002146200000000, 0.0001140000000000 ] - [ -0.0000222700000000, 0.0000649400000000, -0.0004916900000000 ] - [ 0.0000532900000000, -0.0001598600000000, -0.0003343100000000 ] - [ 0.0001187200000000, -0.0000861100000000, -0.0003701400000000 ] - [ -0.0000947300000000, 0.0000310100000000, 0.0004272400000000 ] - [ 0.0001701800000000, -0.0002498000000000, 0.0000467300000000 ] - [ 0.0000735900000000, 0.0000301200000000, 0.0004587200000000 ] - [ 0.0002313700000000, 0.0002066000000000, -0.0001516000000000 ] - [ -0.0002803400000000, 0.0001281500000000, -0.0001187600000000 ] - [ 0.0000660600000000, -0.0002838500000000, -0.0001268900000000 ] - [ -0.0001758500000000, -0.0001899900000000, 0.0000640500000000 ] - [ 0.0002264700000000, -0.0001322000000000, 0.0000427100000000 ] - [ -0.0000916400000000, 0.0003152100000000, 0.0001317200000000 ] - [ -0.0002629500000000, 0.0000354900000000, -0.0000098700000000 ] - [ 0.0001992500000000, 0.0002025000000000, -0.0000172600000000 ] - [ -0.0009062500000000, 0.0004154600000000, -0.0003126600000000 ] - [ -0.0000952700000000, 0.0000798300000000, 0.0006173000000000 ] - [ -0.0000920200000000, -0.0001541000000000, 0.0000843500000000 ] - [ 0.0000015200000000, 0.0002123900000000, -0.0000263700000000 ] - [ 0.0007328300000000, -0.0013575500000000, -0.0010965100000000 ] - [ 0.0001654600000000, -0.0001283300000000, 0.0000247300000000 ] - [ -0.0000190400000000, 0.0000807900000000, -0.0004378000000000 ] - [ -0.0001550600000000, -0.0000727100000000, -0.0004843000000000 ] - [ 0.0000604200000000, 0.0001437700000000, 0.0001958300000000 ] - [ -0.0002126900000000, -0.0000262100000000, 0.0004059800000000 ] - [ -0.0001493200000000, -0.0002493600000000, 0.0004402500000000 ] - [ 0.0000066200000000, 0.0001886100000000, 0.0004698700000000 ] - [ -0.0013369500000000, 0.0008953300000000, 0.0034829400000000 ] - [ -0.0001228100000000, 0.0001468600000000, -0.0000934400000000 ] - [ -0.0005215900000000, -0.0003749700000000, -0.0002081100000000 ] - [ -0.0004231000000000, -0.0000661000000000, -0.0000297000000000 ] - [ 0.0004354900000000, -0.0000627100000000, 0.0002487800000000 ] - [ -0.0000116700000000, 0.0002528800000000, 0.0001363600000000 ]- atom: 57 displacement: [ -0.0049999999963397, 0.0086602540399577, 0.0000000000000000 ] forces: - [ -0.0000308500000000, -0.0001846100000000, 0.0001035400000000 ] - [ 0.0007344900000000, -0.0005251500000000, 0.0000043000000000 ] - [ -0.0000766000000000, 0.0001686000000000, 0.0000634100000000 ] - [ 0.0011985000000000, 0.0023807300000000, 0.0021055200000000 ] - [ -0.0001044200000000, 0.0000442500000000, -0.0001631100000000 ] - [ 0.0001540400000000, 0.0000158700000000, 0.0000855800000000 ] - [ -0.0000292100000000, 0.0000304100000000, 0.0000372300000000 ] - [ -0.0000230700000000, -0.0000704000000000, -0.0000383700000000 ] - [ -0.0002103700000000, -0.0000664300000000, -0.0000406300000000 ] - [ 0.0000832900000000, 0.0000798800000000, 0.0000206200000000 ] - [ 0.0016464300000000, 0.0044124900000000, 0.0012206600000000 ] - [ 0.0000833900000000, 0.0000135500000000, 0.0000019600000000 ] - [ -0.0060155100000000, 0.0044001600000000, 0.0110532200000000 ] - [ -0.0011033300000000, -0.0007765600000000, -0.0001325200000000 ] - [ 0.0011177000000000, -0.0007215300000000, -0.0005067200000000 ] - [ -0.0003621500000000, 0.0003125200000000, 0.0000221400000000 ] - [ 0.0000334700000000, -0.0004323600000000, 0.0000231100000000 ] - [ 0.0003875900000000, 0.0002205700000000, 0.0000342200000000 ] - [ -0.0001035600000000, -0.0001525200000000, 0.0001785700000000 ] - [ -0.0003132100000000, 0.0000612900000000, 0.0007852300000000 ] - [ 0.0000068600000000, 0.0000571900000000, 0.0002502300000000 ] - [ 0.0003740200000000, -0.0006483100000000, -0.0006675300000000 ] - [ 0.0001670300000000, 0.0001551200000000, -0.0002945200000000 ] - [ -0.0354985500000000, 0.0348606900000000, -0.0109075100000000 ] - [ 0.0001200200000000, 0.0003144000000000, 0.0000833100000000 ] - [ -0.0004975600000000, -0.0001908300000000, 0.0000722100000000 ] - [ 0.0001769800000000, -0.0003841200000000, 0.0000239400000000 ] - [ -0.0003297300000000, 0.0000719100000000, -0.0001049000000000 ] - [ 0.0001515000000000, -0.0007740500000000, -0.0001518000000000 ] - [ 0.0001844500000000, 0.0001051800000000, -0.0001593300000000 ] - [ -0.0004017400000000, -0.0001292900000000, 0.0005936400000000 ] - [ 0.0002455500000000, -0.0001557900000000, 0.0004848400000000 ] - [ 0.0000695600000000, 0.0001538000000000, 0.0005347800000000 ] - [ -0.0000018900000000, -0.0000043600000000, -0.0000409000000000 ] - [ -0.0001234300000000, 0.0000913400000000, -0.0000005700000000 ] - [ -0.0000191400000000, -0.0001444300000000, -0.0000434900000000 ] - [ 0.0000897700000000, 0.0004147500000000, 0.0001231000000000 ] - [ -0.0003461600000000, -0.0001704100000000, 0.0001128900000000 ] - [ 0.0003664400000000, -0.0002401400000000, -0.0000411600000000 ] - [ -0.0003351900000000, -0.0000359000000000, -0.0003434600000000 ] - [ 0.0005330500000000, 0.0001492500000000, 0.0002299700000000 ] - [ 0.0005910400000000, -0.0005194100000000, -0.0000473600000000 ] - [ 0.0011277200000000, 0.0004553400000000, -0.0010011000000000 ] - [ 0.0001049600000000, -0.0001311900000000, 0.0001761100000000 ] - [ 0.0004545600000000, -0.0000181000000000, -0.0004257700000000 ] - [ 0.0001352100000000, 0.0003235100000000, -0.0001003700000000 ] - [ -0.0003761400000000, 0.0000003900000000, -0.0010617700000000 ] - [ -0.0000614700000000, -0.0003793200000000, -0.0004389200000000 ] - [ 0.0000689800000000, 0.0005273500000000, -0.0001884900000000 ] - [ -0.0034421500000000, 0.0039521700000000, 0.0006453400000000 ] - [ 0.0000555100000000, -0.0000259100000000, -0.0004839900000000 ] - [ 0.0005834900000000, 0.0024264000000000, -0.0026109100000000 ] - [ 0.0001235300000000, -0.0001167100000000, -0.0000006700000000 ] - [ 0.0005079900000000, 0.0005510900000000, -0.0002405300000000 ] - [ -0.0006039300000000, 0.0000958000000000, 0.0000163000000000 ] - [ 0.0000964300000000, -0.0002164900000000, -0.0000782200000000 ] - [ 0.0453519600000000, -0.0553630100000000, -0.0020467800000000 ] - [ -0.0001674200000000, 0.0008219300000000, -0.0000756200000000 ] - [ -0.0006395500000000, 0.0015320400000000, -0.0005719000000000 ] - [ 0.0000257400000000, -0.0000953200000000, 0.0005116300000000 ] - [ 0.0000113000000000, -0.0000774600000000, 0.0004990400000000 ] - [ 0.0001005800000000, 0.0000453000000000, 0.0003220800000000 ] - [ 0.0001866100000000, 0.0002005300000000, -0.0001359700000000 ] - [ -0.0008095600000000, 0.0006589900000000, -0.0005023900000000 ] - [ -0.0000022800000000, -0.0001597300000000, -0.0000055700000000 ] - [ -0.0002518600000000, -0.0001073900000000, 0.0001164800000000 ] - [ -0.0006028900000000, -0.0004759600000000, -0.0000233200000000 ] - [ -0.0020823800000000, 0.0019150600000000, -0.0009251000000000 ] - [ -0.0001439800000000, 0.0000601700000000, -0.0002252800000000 ] - [ 0.0000651400000000, 0.0001652200000000, 0.0000228100000000 ] - [ 0.0001102000000000, 0.0000185400000000, -0.0005725500000000 ] - [ -0.0000211000000000, -0.0000226300000000, 0.0005777300000000 ] - [ 0.0000894900000000, -0.0001031600000000, 0.0000307100000000 ] - [ 0.0001480400000000, 0.0001404400000000, 0.0000586800000000 ] - [ -0.0002339800000000, 0.0000322500000000, 0.0000055800000000 ] - [ 0.0000821500000000, -0.0002204600000000, 0.0000466400000000 ] - [ -0.0000148100000000, 0.0001012500000000, -0.0004437600000000 ] - [ -0.0000627500000000, -0.0000451800000000, -0.0004258500000000 ] - [ 0.0001325300000000, 0.0000120100000000, -0.0004117300000000 ] - [ -0.0000580400000000, 0.0000452000000000, 0.0004403000000000 ] - [ -0.0000697300000000, 0.0001455400000000, 0.0007046200000000 ] - [ 0.0001437100000000, 0.0000743500000000, 0.0004471300000000 ] - [ 0.0002393100000000, 0.0002642500000000, -0.0002125500000000 ] - [ -0.0003033900000000, 0.0001073800000000, -0.0001059300000000 ] - [ 0.0000357800000000, -0.0003266200000000, -0.0001052600000000 ] - [ -0.0002574600000000, -0.0002529800000000, -0.0000715100000000 ] - [ 0.0002670000000000, -0.0000992500000000, 0.0000241300000000 ] - [ -0.0000702300000000, 0.0003196200000000, 0.0000796800000000 ] - [ -0.0002778400000000, 0.0001084000000000, -0.0000106400000000 ] - [ 0.0003582900000000, 0.0002605900000000, -0.0000470100000000 ] - [ -0.0004723400000000, 0.0001541700000000, -0.0004753100000000 ] - [ -0.0001010300000000, 0.0000502600000000, 0.0005766700000000 ] - [ -0.0000536500000000, 0.0000388100000000, 0.0002049000000000 ] - [ -0.0000383600000000, 0.0002829900000000, 0.0000334400000000 ] - [ 0.0002800300000000, 0.0003289300000000, 0.0021429400000000 ] - [ 0.0002720500000000, -0.0000537600000000, -0.0000769200000000 ] - [ 0.0000023900000000, 0.0001087200000000, -0.0004454600000000 ] - [ -0.0000778800000000, -0.0001137900000000, -0.0004611500000000 ] - [ 0.0000612700000000, 0.0000100600000000, -0.0001545300000000 ] - [ -0.0001168200000000, 0.0000964800000000, 0.0004846500000000 ] - [ -0.0002298400000000, -0.0001828200000000, 0.0003924300000000 ] - [ -0.0002517100000000, -0.0000805800000000, 0.0004640800000000 ] - [ -0.0008507100000000, -0.0000258400000000, 0.0017312100000000 ] - [ -0.0000830300000000, 0.0001780800000000, -0.0001739900000000 ] - [ -0.0006872300000000, -0.0002168300000000, -0.0002015800000000 ] - [ -0.0005605900000000, 0.0000526600000000, -0.0001141700000000 ] - [ 0.0002285700000000, -0.0002280500000000, 0.0002384800000000 ] - [ 0.0000360800000000, 0.0002889100000000, 0.0000944800000000 ]- atom: 57 displacement: [ 0.0049999999963397, -0.0086602540399577, 0.0000000000000000 ] forces: - [ -0.0001208300000000, -0.0000908000000000, 0.0000210100000000 ] - [ -0.0004506000000000, 0.0004986000000000, -0.0001278600000000 ] - [ -0.0000958500000000, 0.0000689200000000, 0.0000562100000000 ] - [ -0.0011743800000000, -0.0023585700000000, -0.0020517100000000 ] - [ -0.0000258300000000, -0.0002656900000000, 0.0001614500000000 ] - [ 0.0001364400000000, -0.0000361800000000, 0.0000395700000000 ] - [ -0.0001134000000000, 0.0001636700000000, -0.0000403600000000 ] - [ 0.0000184500000000, 0.0000633600000000, -0.0000408200000000 ] - [ 0.0000495600000000, -0.0002039400000000, -0.0000834500000000 ] - [ 0.0001553800000000, -0.0001044100000000, -0.0000183800000000 ] - [ -0.0018627700000000, -0.0042337700000000, -0.0013657800000000 ] - [ -0.0000866200000000, -0.0000192000000000, 0.0000763200000000 ] - [ 0.0059968000000000, -0.0034406300000000, -0.0110569300000000 ] - [ 0.0003261600000000, 0.0003444300000000, 0.0000540700000000 ] - [ -0.0003431800000000, 0.0002806600000000, 0.0004094400000000 ] - [ -0.0004145700000000, 0.0001501400000000, 0.0000637200000000 ] - [ -0.0000169700000000, -0.0004632400000000, 0.0000547900000000 ] - [ 0.0003968300000000, 0.0002586300000000, 0.0000387400000000 ] - [ -0.0000580300000000, -0.0000736300000000, 0.0003789900000000 ] - [ 0.0005967900000000, -0.0000633600000000, -0.0002303300000000 ] - [ -0.0001067800000000, 0.0001782700000000, 0.0003028700000000 ] - [ -0.0001164100000000, 0.0006820200000000, 0.0001181000000000 ] - [ -0.0003253300000000, 0.0000840700000000, -0.0002649900000000 ] - [ 0.0368457100000000, -0.0364098500000000, 0.0109717100000000 ] - [ 0.0000063500000000, 0.0005707300000000, -0.0000488900000000 ] - [ -0.0003064900000000, -0.0001382900000000, -0.0000464800000000 ] - [ 0.0005226800000000, -0.0001388100000000, -0.0000004300000000 ] - [ -0.0004792700000000, 0.0003227500000000, -0.0001140800000000 ] - [ -0.0000634000000000, -0.0001288300000000, -0.0000749800000000 ] - [ 0.0005711500000000, 0.0004294600000000, -0.0000738100000000 ] - [ 0.0002064000000000, -0.0000563500000000, 0.0003563500000000 ] - [ 0.0000123500000000, 0.0000818900000000, 0.0004619700000000 ] - [ -0.0001086000000000, 0.0000975500000000, 0.0004048000000000 ] - [ 0.0002834600000000, 0.0000615300000000, -0.0000826200000000 ] - [ -0.0000546000000000, 0.0001592900000000, -0.0001388600000000 ] - [ -0.0000861100000000, -0.0001450800000000, -0.0000884000000000 ] - [ -0.0000032100000000, 0.0005031200000000, 0.0001077700000000 ] - [ -0.0004647200000000, -0.0002060400000000, 0.0001143200000000 ] - [ 0.0003817600000000, -0.0002576500000000, 0.0002590100000000 ] - [ -0.0004669800000000, 0.0003831800000000, 0.0003210800000000 ] - [ -0.0004105300000000, -0.0010028700000000, -0.0002543300000000 ] - [ 0.0001142300000000, 0.0010782000000000, 0.0000133800000000 ] - [ -0.0013304400000000, -0.0007017700000000, 0.0011445500000000 ] - [ 0.0002014400000000, 0.0000985800000000, -0.0000411300000000 ] - [ -0.0005404800000000, 0.0002891500000000, 0.0005464000000000 ] - [ 0.0001022300000000, -0.0002253600000000, -0.0008325500000000 ] - [ 0.0001880500000000, 0.0001868400000000, 0.0001118200000000 ] - [ 0.0000070000000000, 0.0001141100000000, -0.0005095300000000 ] - [ -0.0004680400000000, -0.0005083700000000, 0.0001941300000000 ] - [ 0.0037013900000000, -0.0036973400000000, -0.0006576600000000 ] - [ -0.0000418400000000, 0.0000204700000000, -0.0005473600000000 ] - [ -0.0005941400000000, -0.0024198500000000, 0.0036346500000000 ] - [ 0.0000888200000000, -0.0002197900000000, -0.0000092000000000 ] - [ -0.0002990000000000, -0.0001899400000000, 0.0002416000000000 ] - [ 0.0001846900000000, -0.0000903200000000, -0.0000196900000000 ] - [ 0.0001096600000000, -0.0001437400000000, 0.0000842400000000 ] - [ -0.0467727600000000, 0.0568508800000000, 0.0004521300000000 ] - [ 0.0000308500000000, -0.0009034000000000, -0.0008085100000000 ] - [ 0.0007541000000000, -0.0015831400000000, -0.0003043400000000 ] - [ -0.0001593300000000, 0.0001585400000000, 0.0003728800000000 ] - [ -0.0000115700000000, -0.0000753600000000, 0.0003896900000000 ] - [ 0.0000229000000000, 0.0000473000000000, 0.0005529800000000 ] - [ 0.0002718900000000, 0.0000537200000000, -0.0001113300000000 ] - [ 0.0003459900000000, -0.0003913900000000, 0.0002731500000000 ] - [ -0.0000341700000000, -0.0003763800000000, -0.0002390200000000 ] - [ -0.0001980600000000, -0.0001952700000000, 0.0001282100000000 ] - [ 0.0010615100000000, 0.0002077900000000, 0.0002646300000000 ] - [ 0.0021114600000000, -0.0013917400000000, 0.0011814300000000 ] - [ -0.0002565700000000, -0.0000497300000000, 0.0002031200000000 ] - [ 0.0001317800000000, 0.0001835800000000, -0.0000345200000000 ] - [ -0.0001042000000000, -0.0000231400000000, -0.0004861400000000 ] - [ 0.0000070300000000, 0.0000242000000000, 0.0004805700000000 ] - [ 0.0001257200000000, -0.0002437200000000, -0.0000244600000000 ] - [ 0.0000629000000000, 0.0002317800000000, -0.0000566200000000 ] - [ -0.0001932700000000, -0.0000339600000000, -0.0000100800000000 ] - [ 0.0001233600000000, -0.0001528700000000, -0.0000308300000000 ] - [ 0.0000293300000000, 0.0000488600000000, -0.0004156900000000 ] - [ -0.0000643400000000, -0.0000405100000000, -0.0004407400000000 ] - [ -0.0000067700000000, -0.0000860600000000, -0.0004535100000000 ] - [ -0.0000745300000000, 0.0000200200000000, 0.0004261300000000 ] - [ 0.0000683900000000, -0.0002955000000000, 0.0001758400000000 ] - [ -0.0000246700000000, 0.0000183100000000, 0.0004146600000000 ] - [ 0.0002226200000000, -0.0000046500000000, 0.0000012700000000 ] - [ -0.0001649100000000, 0.0001529800000000, -0.0001099200000000 ] - [ -0.0000624300000000, -0.0002213800000000, -0.0001066000000000 ] - [ -0.0001889900000000, -0.0000417800000000, 0.0003345900000000 ] - [ 0.0001903100000000, -0.0001613800000000, 0.0002447400000000 ] - [ 0.0000561700000000, 0.0002047800000000, 0.0001835800000000 ] - [ -0.0001314700000000, -0.0000970200000000, 0.0000072700000000 ] - [ -0.0001550000000000, 0.0000954600000000, 0.0000478900000000 ] - [ 0.0004800800000000, -0.0001658900000000, -0.0005815300000000 ] - [ 0.0000951200000000, -0.0000456700000000, 0.0004796000000000 ] - [ 0.0002685700000000, -0.0003804100000000, -0.0001813500000000 ] - [ 0.0002528900000000, 0.0000898400000000, -0.0000387900000000 ] - [ -0.0007246000000000, -0.0003237400000000, -0.0021536200000000 ] - [ -0.0000557700000000, -0.0003150500000000, 0.0000767400000000 ] - [ 0.0000158200000000, 0.0000439200000000, -0.0004125900000000 ] - [ -0.0000545600000000, 0.0000366700000000, -0.0004121100000000 ] - [ 0.0000597600000000, -0.0000909100000000, -0.0007071700000000 ] - [ -0.0000085500000000, -0.0000234400000000, 0.0003772800000000 ] - [ 0.0002171100000000, 0.0000293100000000, 0.0004734400000000 ] - [ 0.0003774500000000, 0.0001662000000000, 0.0003953700000000 ] - [ 0.0013233300000000, 0.0002831200000000, -0.0019949300000000 ] - [ -0.0003749500000000, 0.0000931600000000, -0.0000918500000000 ] - [ 0.0006483700000000, -0.0003200900000000, -0.0000721800000000 ] - [ 0.0000993100000000, -0.0003410500000000, 0.0003221600000000 ] - [ 0.0002293000000000, -0.0000434300000000, -0.0000239800000000 ] - [ -0.0000363200000000, 0.0002417400000000, 0.0001206700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001608600000000, -0.0001105500000000, 0.0000400400000000 ] - [ 0.0002500800000000, -0.0000291900000000, 0.0000401900000000 ] - [ -0.0001641200000000, 0.0000779300000000, -0.0000314600000000 ] - [ 0.0010416200000000, 0.0026165600000000, 0.0027500700000000 ] - [ -0.0002026600000000, 0.0002484900000000, -0.0005294300000000 ] - [ 0.0001919300000000, -0.0000079100000000, -0.0000288700000000 ] - [ -0.0000826100000000, 0.0001438500000000, -0.0000812200000000 ] - [ 0.0000900500000000, -0.0001590500000000, -0.0003277200000000 ] - [ -0.0001033600000000, -0.0001344400000000, 0.0000662700000000 ] - [ 0.0001795400000000, 0.0000279300000000, -0.0000866000000000 ] - [ 0.0006844700000000, 0.0019610800000000, 0.0010496300000000 ] - [ 0.0000326400000000, -0.0000281400000000, 0.0001135800000000 ] - [ -0.0151944100000000, 0.0028250300000000, 0.0428128100000000 ] - [ 0.0002649200000000, 0.0002549700000000, 0.0006722000000000 ] - [ -0.0002868100000000, -0.0000322500000000, 0.0003974300000000 ] - [ -0.0003671400000000, 0.0002778700000000, -0.0004114300000000 ] - [ -0.0000291800000000, -0.0004993400000000, -0.0000770700000000 ] - [ 0.0003138800000000, 0.0000872200000000, -0.0004075600000000 ] - [ 0.0001995500000000, -0.0001425700000000, 0.0004045500000000 ] - [ -0.0009322100000000, -0.0005101800000000, -0.0001817100000000 ] - [ -0.0000195300000000, 0.0001042100000000, 0.0002973400000000 ] - [ 0.0000307900000000, 0.0000252600000000, -0.0002494300000000 ] - [ -0.0002242800000000, -0.0001319000000000, -0.0000347900000000 ] - [ 0.0065056100000000, -0.0063059500000000, 0.0060740800000000 ] - [ -0.0000144800000000, 0.0004670500000000, -0.0002444600000000 ] - [ -0.0011044900000000, 0.0015538700000000, 0.0009235700000000 ] - [ 0.0001459700000000, 0.0000322500000000, -0.0002203700000000 ] - [ -0.0003134800000000, 0.0001337000000000, -0.0003038500000000 ] - [ 0.0017387500000000, -0.0022028500000000, -0.0004796300000000 ] - [ 0.0003789800000000, 0.0001950700000000, -0.0002652800000000 ] - [ 0.0001044000000000, -0.0000200500000000, 0.0001504600000000 ] - [ 0.0000551900000000, 0.0000362200000000, 0.0001114300000000 ] - [ 0.0003648100000000, 0.0005129000000000, -0.0003249000000000 ] - [ -0.0000259700000000, -0.0001855500000000, -0.0006443500000000 ] - [ 0.0000050500000000, 0.0001778300000000, -0.0003256200000000 ] - [ -0.0000233600000000, -0.0001428000000000, -0.0002946500000000 ] - [ -0.0000286700000000, 0.0003996900000000, -0.0000302300000000 ] - [ -0.0002367200000000, -0.0002399800000000, -0.0001664100000000 ] - [ 0.0001778000000000, -0.0002824900000000, -0.0003052100000000 ] - [ -0.0002476600000000, 0.0002349000000000, 0.0008182000000000 ] - [ 0.0000281800000000, -0.0004043800000000, 0.0003751100000000 ] - [ 0.0001474700000000, 0.0012695000000000, 0.0006030200000000 ] - [ 0.0004173300000000, -0.0008891500000000, 0.0003769900000000 ] - [ 0.0002738800000000, -0.0000293700000000, 0.0003110200000000 ] - [ -0.0001754900000000, 0.0001543400000000, 0.0001231600000000 ] - [ 0.0001412100000000, 0.0001304500000000, -0.0002875100000000 ] - [ -0.0004951200000000, -0.0001441600000000, -0.0012963900000000 ] - [ -0.0002991000000000, -0.0000996300000000, -0.0004186500000000 ] - [ -0.0001071600000000, 0.0001734500000000, -0.0001436400000000 ] - [ -0.0004822700000000, 0.0018807800000000, -0.0001447300000000 ] - [ 0.0000266800000000, 0.0000442300000000, -0.0004045900000000 ] - [ -0.0004322500000000, -0.0010332700000000, 0.0023311300000000 ] - [ 0.0001026600000000, -0.0001511300000000, 0.0001281000000000 ] - [ -0.0001070800000000, -0.0005120100000000, -0.0000338400000000 ] - [ -0.0003450900000000, 0.0000511500000000, 0.0000415800000000 ] - [ 0.0002237200000000, -0.0004210900000000, -0.0001639900000000 ] - [ 0.0055767400000000, 0.0020786000000000, -0.0671891300000000 ] - [ -0.0001142400000000, 0.0001252200000000, -0.0009423600000000 ] - [ 0.0004367500000000, -0.0006371800000000, -0.0009348800000000 ] - [ 0.0000512700000000, 0.0000289300000000, 0.0009795900000000 ] - [ 0.0000051400000000, -0.0000265000000000, 0.0005630200000000 ] - [ 0.0001902900000000, 0.0001582800000000, 0.0007315200000000 ] - [ 0.0002961700000000, 0.0001494800000000, -0.0001328700000000 ] - [ 0.0025666200000000, -0.0038002200000000, 0.0024325700000000 ] - [ -0.0000880300000000, -0.0004436400000000, -0.0001049400000000 ] - [ -0.0003058900000000, -0.0002872100000000, 0.0000196700000000 ] - [ -0.0000307000000000, -0.0001475500000000, -0.0001178400000000 ] - [ 0.0015764900000000, -0.0010136900000000, 0.0000304800000000 ] - [ 0.0000401600000000, -0.0000228700000000, 0.0001998000000000 ] - [ -0.0000136200000000, 0.0001693300000000, 0.0000179400000000 ] - [ -0.0001044400000000, 0.0001247000000000, -0.0003804500000000 ] - [ -0.0000153500000000, -0.0001269700000000, 0.0006500700000000 ] - [ 0.0000225000000000, -0.0001502100000000, 0.0001462200000000 ] - [ 0.0002058500000000, 0.0001239000000000, 0.0002814200000000 ] - [ -0.0001600600000000, 0.0000533900000000, 0.0000994400000000 ] - [ -0.0000778400000000, -0.0003023500000000, 0.0003603400000000 ] - [ 0.0000048100000000, 0.0000707500000000, -0.0003367500000000 ] - [ 0.0002885400000000, -0.0005806700000000, 0.0002130900000000 ] - [ 0.0000482400000000, -0.0000742500000000, -0.0002150100000000 ] - [ -0.0000543600000000, 0.0000431800000000, 0.0005520400000000 ] - [ -0.0003977400000000, 0.0004462100000000, 0.0020422300000000 ] - [ 0.0000548400000000, 0.0000653800000000, 0.0004813700000000 ] - [ 0.0001665600000000, 0.0000629400000000, 0.0000564600000000 ] - [ -0.0001703800000000, 0.0001271500000000, 0.0000687200000000 ] - [ -0.0000608600000000, -0.0002853000000000, 0.0000812600000000 ] - [ -0.0002075200000000, -0.0002631300000000, 0.0004970000000000 ] - [ 0.0002264700000000, -0.0001906600000000, 0.0002757900000000 ] - [ -0.0001083500000000, 0.0003841600000000, 0.0003665500000000 ] - [ -0.0001096800000000, -0.0001146700000000, 0.0000568300000000 ] - [ -0.0001164600000000, 0.0001912600000000, 0.0002261100000000 ] - [ 0.0002766900000000, -0.0002655500000000, -0.0008518700000000 ] - [ -0.0000039000000000, 0.0000460800000000, 0.0006616500000000 ] - [ 0.0000626300000000, -0.0001619500000000, -0.0000477200000000 ] - [ 0.0001244100000000, 0.0002106300000000, -0.0000539200000000 ] - [ -0.0020099000000000, 0.0025185600000000, 0.0044358500000000 ] - [ 0.0001230100000000, -0.0001163500000000, -0.0001558000000000 ] - [ 0.0000626500000000, 0.0001019900000000, -0.0003372100000000 ] - [ -0.0000265000000000, -0.0000959900000000, -0.0002186600000000 ] - [ 0.0000791100000000, 0.0000747900000000, 0.0002135500000000 ] - [ 0.0000115900000000, 0.0000313600000000, 0.0001906200000000 ] - [ -0.0000093800000000, -0.0001332100000000, 0.0002016100000000 ] - [ 0.0000361600000000, 0.0000644900000000, 0.0000864900000000 ] - [ -0.0003267900000000, 0.0005748100000000, 0.0027662000000000 ] - [ -0.0003188000000000, 0.0000831500000000, -0.0002632500000000 ] - [ 0.0004534700000000, -0.0003437800000000, -0.0000873800000000 ] - [ -0.0002359700000000, -0.0000963800000000, 0.0001250700000000 ] - [ 0.0000436200000000, 0.0000419900000000, 0.0000832800000000 ] - [ 0.0001243400000000, 0.0002812500000000, 0.0001098300000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000102800000000, -0.0001618300000000, 0.0000857600000000 ] - [ 0.0000413100000000, -0.0000063800000000, -0.0001597100000000 ] - [ -0.0000075100000000, 0.0001557300000000, 0.0001526100000000 ] - [ -0.0010219900000000, -0.0025278800000000, -0.0026883200000000 ] - [ 0.0000760300000000, -0.0004702100000000, 0.0005289900000000 ] - [ 0.0000949800000000, -0.0000123600000000, 0.0001552300000000 ] - [ -0.0000579900000000, 0.0000465700000000, 0.0000782000000000 ] - [ -0.0000942800000000, 0.0001543100000000, 0.0002502400000000 ] - [ -0.0000561300000000, -0.0001323300000000, -0.0001918200000000 ] - [ 0.0000548900000000, -0.0000545100000000, 0.0000893400000000 ] - [ -0.0008505100000000, -0.0017275500000000, -0.0011667200000000 ] - [ -0.0000358300000000, 0.0000222900000000, -0.0000378500000000 ] - [ 0.0159333200000000, -0.0019060300000000, -0.0447799000000000 ] - [ -0.0010646700000000, -0.0007010400000000, -0.0007629600000000 ] - [ 0.0010879600000000, -0.0004202200000000, -0.0004875000000000 ] - [ -0.0004238700000000, 0.0001900400000000, 0.0005063700000000 ] - [ 0.0000439900000000, -0.0004128900000000, 0.0001654600000000 ] - [ 0.0004865800000000, 0.0004000500000000, 0.0004921800000000 ] - [ -0.0003611800000000, -0.0000900000000000, 0.0001528900000000 ] - [ 0.0012136900000000, 0.0005009700000000, 0.0007488900000000 ] - [ -0.0000791700000000, 0.0001392900000000, 0.0002533200000000 ] - [ 0.0002282900000000, 0.0000144700000000, -0.0002983700000000 ] - [ 0.0000757900000000, 0.0003764400000000, -0.0005277800000000 ] - [ -0.0065769000000000, 0.0060222000000000, -0.0067003400000000 ] - [ 0.0001445300000000, 0.0004398100000000, 0.0002706700000000 ] - [ 0.0002808200000000, -0.0018896700000000, -0.0008952200000000 ] - [ 0.0005693300000000, -0.0005643300000000, 0.0002355200000000 ] - [ -0.0005127500000000, 0.0002742300000000, 0.0000938800000000 ] - [ -0.0016779700000000, 0.0012952600000000, 0.0002602900000000 ] - [ 0.0003927800000000, 0.0003518900000000, 0.0000444500000000 ] - [ -0.0003087400000000, -0.0001643500000000, 0.0008015000000000 ] - [ 0.0002109400000000, -0.0001082300000000, 0.0008401900000000 ] - [ -0.0004034100000000, -0.0002562300000000, 0.0012678300000000 ] - [ 0.0003106400000000, 0.0002472100000000, 0.0005201000000000 ] - [ -0.0001893300000000, 0.0000754700000000, 0.0001899600000000 ] - [ -0.0000844500000000, -0.0001518200000000, 0.0001635700000000 ] - [ 0.0001137900000000, 0.0005403500000000, 0.0002525700000000 ] - [ -0.0005927200000000, -0.0001489100000000, 0.0003818000000000 ] - [ 0.0005882200000000, -0.0002265300000000, 0.0005156200000000 ] - [ -0.0005727100000000, 0.0001192200000000, -0.0008307100000000 ] - [ 0.0000937000000000, -0.0004760100000000, -0.0003957500000000 ] - [ 0.0005783300000000, -0.0007082100000000, -0.0006265200000000 ] - [ -0.0006107600000000, 0.0006546100000000, -0.0002556300000000 ] - [ 0.0000364400000000, -0.0000072700000000, -0.0001782400000000 ] - [ 0.0000900900000000, 0.0001235900000000, -0.0000031000000000 ] - [ 0.0001017100000000, -0.0000321100000000, -0.0006522200000000 ] - [ 0.0002993400000000, 0.0003379500000000, 0.0003365400000000 ] - [ 0.0002448400000000, -0.0001726300000000, -0.0005317000000000 ] - [ -0.0002849800000000, -0.0001588700000000, 0.0001528800000000 ] - [ 0.0006552700000000, -0.0015245700000000, 0.0001701200000000 ] - [ -0.0000180500000000, -0.0000518400000000, -0.0006162400000000 ] - [ 0.0004300200000000, 0.0010588200000000, -0.0013434900000000 ] - [ 0.0001069200000000, -0.0001799100000000, -0.0001374600000000 ] - [ 0.0003129400000000, 0.0008687100000000, 0.0000266700000000 ] - [ -0.0000660300000000, -0.0000532500000000, -0.0000504600000000 ] - [ -0.0000202700000000, 0.0000647600000000, 0.0001699300000000 ] - [ -0.0063394500000000, -0.0019070600000000, 0.0682833400000000 ] - [ -0.0000285700000000, -0.0002190900000000, 0.0000501100000000 ] - [ -0.0003069200000000, 0.0005534900000000, 0.0000566400000000 ] - [ -0.0001905700000000, 0.0000437300000000, -0.0000936300000000 ] - [ -0.0000101200000000, -0.0001368000000000, 0.0003276200000000 ] - [ -0.0000533400000000, -0.0000640000000000, 0.0001538100000000 ] - [ 0.0001600600000000, 0.0001132400000000, -0.0000921600000000 ] - [ -0.0030259600000000, 0.0040308600000000, -0.0026193800000000 ] - [ 0.0000625600000000, -0.0001007800000000, -0.0001216700000000 ] - [ -0.0001527500000000, -0.0000064400000000, 0.0002061600000000 ] - [ 0.0004961600000000, -0.0001262500000000, 0.0003415400000000 ] - [ -0.0015816700000000, 0.0015552500000000, 0.0001842300000000 ] - [ -0.0004319700000000, 0.0000353500000000, -0.0002243500000000 ] - [ 0.0002080400000000, 0.0001709300000000, -0.0000350400000000 ] - [ 0.0001138500000000, -0.0001329000000000, -0.0006726900000000 ] - [ 0.0000029700000000, 0.0001306800000000, 0.0004000100000000 ] - [ 0.0001911200000000, -0.0001919500000000, -0.0001400200000000 ] - [ 0.0000095800000000, 0.0002426300000000, -0.0002762900000000 ] - [ -0.0002629900000000, -0.0000498700000000, -0.0001011700000000 ] - [ 0.0002814700000000, -0.0000668600000000, -0.0003450700000000 ] - [ 0.0000015400000000, 0.0000903400000000, -0.0005285200000000 ] - [ -0.0004194100000000, 0.0004821800000000, -0.0010836000000000 ] - [ 0.0000881700000000, -0.0000008400000000, -0.0006551000000000 ] - [ -0.0000854500000000, 0.0000292000000000, 0.0003217400000000 ] - [ 0.0003973200000000, -0.0006116900000000, -0.0011733300000000 ] - [ 0.0000776300000000, 0.0000292000000000, 0.0003868000000000 ] - [ 0.0002897100000000, 0.0002101300000000, -0.0002509600000000 ] - [ -0.0003047800000000, 0.0001276100000000, -0.0002635000000000 ] - [ 0.0000491800000000, -0.0002619900000000, -0.0002764500000000 ] - [ -0.0002489900000000, -0.0000279600000000, -0.0002534300000000 ] - [ 0.0002334800000000, -0.0000824000000000, -0.0000294600000000 ] - [ 0.0001080700000000, 0.0001448700000000, -0.0001185000000000 ] - [ -0.0002922000000000, 0.0001274300000000, -0.0000624100000000 ] - [ 0.0003151900000000, 0.0001565900000000, -0.0002233800000000 ] - [ -0.0002705500000000, 0.0002589300000000, -0.0001978800000000 ] - [ -0.0000070400000000, -0.0000448200000000, 0.0003917600000000 ] - [ 0.0001410000000000, -0.0001692700000000, 0.0000715600000000 ] - [ 0.0000878100000000, 0.0001586300000000, 0.0000481000000000 ] - [ 0.0015989700000000, -0.0025839900000000, -0.0045263700000000 ] - [ 0.0000902600000000, -0.0002493700000000, 0.0001579700000000 ] - [ -0.0000466300000000, 0.0000606900000000, -0.0005304500000000 ] - [ -0.0001133500000000, 0.0000101500000000, -0.0006593500000000 ] - [ 0.0000524300000000, -0.0001587400000000, -0.0010843000000000 ] - [ -0.0001452000000000, 0.0000512400000000, 0.0006800400000000 ] - [ -0.0000057500000000, -0.0000281200000000, 0.0006752000000000 ] - [ 0.0000946100000000, 0.0000203000000000, 0.0007791300000000 ] - [ 0.0008063600000000, -0.0003131200000000, -0.0030280400000000 ] - [ -0.0001472600000000, 0.0001773800000000, 0.0000164700000000 ] - [ -0.0004878200000000, -0.0001929600000000, -0.0001657500000000 ] - [ -0.0002336000000000, -0.0001862100000000, 0.0000674500000000 ] - [ 0.0004133300000000, -0.0003265700000000, 0.0001139100000000 ] - [ -0.0001140300000000, 0.0002527500000000, 0.0000830900000000 ]- atom: 63 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000444400000000, -0.0000278000000000, 0.0001332500000000 ] - [ 0.0002765100000000, -0.0002493100000000, -0.0000570400000000 ] - [ -0.0002012100000000, -0.0000363500000000, 0.0002986400000000 ] - [ -0.0003248300000000, -0.0000936000000000, -0.0000192900000000 ] - [ -0.0000686300000000, -0.0001040500000000, -0.0000004200000000 ] - [ 0.0005133600000000, 0.0002125400000000, 0.0000138000000000 ] - [ -0.0000936700000000, 0.0000841400000000, 0.0000611700000000 ] - [ 0.0000437200000000, 0.0000848000000000, 0.0000496200000000 ] - [ -0.0001328700000000, 0.0000099100000000, -0.0004128400000000 ] - [ 0.0000850400000000, -0.0000113600000000, 0.0000184400000000 ] - [ -0.0000973200000000, 0.0001645100000000, -0.0000969300000000 ] - [ 0.0000232900000000, -0.0000271900000000, 0.0000098600000000 ] - [ -0.0000783300000000, 0.0007288600000000, -0.0001525900000000 ] - [ -0.0007108900000000, -0.0003426500000000, -0.0002303100000000 ] - [ 0.0016281500000000, 0.0004653800000000, 0.0012618100000000 ] - [ -0.0004963100000000, 0.0001368100000000, 0.0001062000000000 ] - [ 0.0001204600000000, -0.0005112600000000, 0.0002804900000000 ] - [ 0.0007657100000000, -0.0004060300000000, -0.0015294400000000 ] - [ 0.0028656200000000, 0.0015921800000000, -0.0004833100000000 ] - [ 0.0000165500000000, -0.0000807200000000, 0.0003874200000000 ] - [ 0.0000830800000000, 0.0002735900000000, 0.0003240300000000 ] - [ 0.0000942900000000, 0.0000320200000000, -0.0003398500000000 ] - [ 0.0035321900000000, 0.0002884100000000, 0.0013262900000000 ] - [ -0.0005003300000000, -0.0001121200000000, -0.0002523200000000 ] - [ 0.0466309500000000, 0.0016006300000000, 0.0004817400000000 ] - [ -0.0005299600000000, -0.0001694500000000, 0.0000053900000000 ] - [ 0.0001257300000000, -0.0003010700000000, 0.0004181500000000 ] - [ -0.0001271600000000, 0.0002840300000000, -0.0000418300000000 ] - [ 0.0000191800000000, -0.0003549400000000, -0.0000991800000000 ] - [ 0.0003574200000000, 0.0003004400000000, 0.0000239500000000 ] - [ -0.0001738600000000, -0.0000965100000000, 0.0005545900000000 ] - [ 0.0001080700000000, -0.0000415900000000, 0.0007652400000000 ] - [ 0.0000324900000000, 0.0002190200000000, 0.0003980300000000 ] - [ -0.0000224200000000, 0.0001692700000000, 0.0000541300000000 ] - [ -0.0000294400000000, 0.0001239300000000, -0.0000191500000000 ] - [ 0.0001383100000000, -0.0002504700000000, -0.0000532600000000 ] - [ 0.0000887500000000, 0.0004423500000000, 0.0001609300000000 ] - [ -0.0002358400000000, -0.0002028700000000, 0.0001386700000000 ] - [ 0.0003523000000000, -0.0002874900000000, 0.0001103700000000 ] - [ -0.0003624700000000, 0.0001089000000000, -0.0001543300000000 ] - [ 0.0010899000000000, -0.0018139900000000, -0.0009734100000000 ] - [ 0.0005484800000000, 0.0004006500000000, -0.0001811600000000 ] - [ -0.0000086500000000, -0.0000723500000000, -0.0000190700000000 ] - [ -0.0000110300000000, -0.0000453400000000, -0.0000208600000000 ] - [ 0.0002025300000000, -0.0001943700000000, -0.0000700700000000 ] - [ 0.0001691600000000, -0.0000026800000000, -0.0004155500000000 ] - [ -0.0001736800000000, 0.0001033400000000, -0.0005111600000000 ] - [ 0.0000247000000000, -0.0001691500000000, -0.0003787100000000 ] - [ -0.0001776700000000, -0.0000251800000000, 0.0000267600000000 ] - [ 0.0001335800000000, 0.0001485200000000, 0.0000679300000000 ] - [ 0.0000463600000000, 0.0000974400000000, -0.0004398200000000 ] - [ 0.0005727900000000, -0.0004279800000000, -0.0000859200000000 ] - [ 0.0000591700000000, -0.0001450100000000, -0.0000049500000000 ] - [ 0.0002915100000000, 0.0002053300000000, 0.0000518600000000 ] - [ 0.0028198900000000, 0.0002628400000000, 0.0005459900000000 ] - [ 0.0000394600000000, -0.0004584300000000, 0.0000637100000000 ] - [ 0.0001207200000000, 0.0000979000000000, -0.0003746300000000 ] - [ 0.0001815400000000, -0.0000725200000000, -0.0002541500000000 ] - [ 0.0008096000000000, -0.0010469900000000, -0.0052391100000000 ] - [ 0.0001046800000000, 0.0001028400000000, 0.0002840700000000 ] - [ 0.0011787100000000, 0.0002172000000000, 0.0007162700000000 ] - [ 0.0025617000000000, -0.0039555900000000, 0.0023491100000000 ] - [ -0.0661324800000000, 0.0027750500000000, 0.0014638600000000 ] - [ -0.0002194500000000, 0.0000758500000000, -0.0001113400000000 ] - [ 0.0000794200000000, -0.0002527900000000, -0.0001037600000000 ] - [ -0.0002703400000000, -0.0001954900000000, 0.0001318100000000 ] - [ -0.0012746500000000, -0.0004436200000000, 0.0000915000000000 ] - [ 0.0002332200000000, 0.0004312400000000, 0.0001993500000000 ] - [ -0.0001575300000000, 0.0000237300000000, -0.0000809400000000 ] - [ 0.0000939000000000, 0.0017353600000000, -0.0004116500000000 ] - [ -0.0000150200000000, -0.0001236300000000, -0.0005055600000000 ] - [ 0.0027131600000000, -0.0010862900000000, 0.0003967600000000 ] - [ 0.0001006600000000, -0.0002109400000000, 0.0000073200000000 ] - [ 0.0001231100000000, 0.0002583400000000, 0.0000022200000000 ] - [ -0.0001985800000000, -0.0000324100000000, -0.0000870300000000 ] - [ -0.0000936100000000, -0.0001369700000000, 0.0000839200000000 ] - [ 0.0015735700000000, -0.0002638000000000, -0.0009980200000000 ] - [ -0.0000020100000000, -0.0004115700000000, -0.0006076600000000 ] - [ 0.0000319900000000, -0.0000577900000000, -0.0004340900000000 ] - [ -0.0001574600000000, 0.0001124900000000, 0.0003451500000000 ] - [ -0.0000077500000000, -0.0001191700000000, 0.0004353000000000 ] - [ 0.0001411500000000, -0.0000173600000000, 0.0002726000000000 ] - [ 0.0002284400000000, 0.0001314200000000, -0.0001413400000000 ] - [ -0.0003566600000000, -0.0000316400000000, -0.0002523200000000 ] - [ 0.0001010600000000, -0.0003765500000000, -0.0000885300000000 ] - [ -0.0000895800000000, -0.0002371000000000, 0.0001026600000000 ] - [ 0.0004138700000000, -0.0000986800000000, 0.0002239600000000 ] - [ -0.0006025200000000, 0.0007235200000000, -0.0001235400000000 ] - [ -0.0001819000000000, 0.0000636700000000, 0.0000427000000000 ] - [ 0.0001633600000000, 0.0001841500000000, -0.0000385200000000 ] - [ -0.0001265000000000, 0.0000375500000000, -0.0004731300000000 ] - [ -0.0000192400000000, 0.0000596100000000, 0.0004692100000000 ] - [ 0.0000782700000000, 0.0002927100000000, 0.0014519800000000 ] - [ -0.0002090200000000, 0.0002087900000000, -0.0002317500000000 ] - [ -0.0001954800000000, -0.0000640700000000, -0.0000207500000000 ] - [ 0.0001826500000000, -0.0001481700000000, -0.0000200400000000 ] - [ -0.0000056200000000, 0.0000882100000000, -0.0004883700000000 ] - [ -0.0001125900000000, -0.0000395000000000, -0.0003984000000000 ] - [ 0.0000805700000000, -0.0000133000000000, -0.0004610900000000 ] - [ -0.0000203000000000, 0.0000535500000000, 0.0004648000000000 ] - [ -0.0002228800000000, 0.0000447900000000, 0.0006206300000000 ] - [ 0.0000644200000000, 0.0000402500000000, 0.0004735500000000 ] - [ 0.0002158300000000, 0.0000591600000000, -0.0001053100000000 ] - [ -0.0001722100000000, 0.0002032900000000, -0.0000785700000000 ] - [ -0.0001289100000000, -0.0001100400000000, -0.0001293700000000 ] - [ -0.0002212100000000, -0.0001071800000000, 0.0003331000000000 ] - [ 0.0002488600000000, -0.0001512300000000, 0.0001128300000000 ] - [ 0.0000713500000000, 0.0003051600000000, 0.0000886400000000 ]- atom: 63 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001070500000000, -0.0002424700000000, -0.0000073600000000 ] - [ 0.0000105400000000, 0.0002186600000000, -0.0000637200000000 ] - [ 0.0000286700000000, 0.0002677100000000, -0.0001811400000000 ] - [ 0.0003191400000000, 0.0000856000000000, 0.0000189200000000 ] - [ -0.0000605400000000, -0.0001145600000000, 0.0000009300000000 ] - [ -0.0002249500000000, -0.0002355200000000, 0.0001135700000000 ] - [ -0.0000488700000000, 0.0001062800000000, -0.0000631000000000 ] - [ -0.0000479000000000, -0.0000892700000000, -0.0001268500000000 ] - [ -0.0000257800000000, -0.0002788300000000, 0.0002894800000000 ] - [ 0.0001494700000000, -0.0000107800000000, -0.0000174000000000 ] - [ -0.0000668700000000, 0.0000738400000000, -0.0000316600000000 ] - [ -0.0000258200000000, 0.0000205000000000, 0.0000678300000000 ] - [ 0.0000967800000000, 0.0001944500000000, 0.0000676300000000 ] - [ -0.0000885900000000, -0.0001016500000000, 0.0001379500000000 ] - [ -0.0008244800000000, -0.0009108000000000, -0.0013639500000000 ] - [ -0.0002836300000000, 0.0003227000000000, -0.0000137900000000 ] - [ -0.0001032100000000, -0.0003859400000000, -0.0001883000000000 ] - [ 0.0000305700000000, 0.0008921600000000, 0.0016205700000000 ] - [ -0.0030468000000000, -0.0016876400000000, 0.0010484500000000 ] - [ 0.0002776400000000, 0.0000873200000000, 0.0001962100000000 ] - [ -0.0001841000000000, -0.0000293800000000, 0.0002464600000000 ] - [ 0.0001624700000000, 0.0000029800000000, -0.0002232700000000 ] - [ -0.0036882200000000, 0.0000043100000000, -0.0017844100000000 ] - [ 0.0003808100000000, -0.0001341500000000, -0.0003191500000000 ] - [ -0.0485928700000000, -0.0006229400000000, -0.0003937600000000 ] - [ -0.0002772300000000, -0.0001713900000000, 0.0000201100000000 ] - [ 0.0005782800000000, -0.0002247900000000, -0.0003998400000000 ] - [ -0.0006940200000000, 0.0001231600000000, -0.0001670400000000 ] - [ 0.0000583800000000, -0.0005541500000000, -0.0001144900000000 ] - [ 0.0004127000000000, 0.0002429900000000, -0.0002452600000000 ] - [ -0.0000172900000000, -0.0001003800000000, 0.0004186500000000 ] - [ 0.0001586100000000, -0.0000246500000000, 0.0001979400000000 ] - [ -0.0000766200000000, 0.0000357500000000, 0.0005592900000000 ] - [ 0.0003038900000000, -0.0001201800000000, -0.0001967400000000 ] - [ -0.0001483300000000, 0.0001310200000000, -0.0001317600000000 ] - [ -0.0002467800000000, -0.0000499000000000, -0.0000950500000000 ] - [ -0.0000043100000000, 0.0004955100000000, 0.0000595500000000 ] - [ -0.0005904200000000, -0.0001858000000000, 0.0000744700000000 ] - [ 0.0004113600000000, -0.0002204600000000, 0.0000975500000000 ] - [ -0.0004570800000000, 0.0002474400000000, 0.0001396000000000 ] - [ -0.0009785800000000, 0.0009380300000000, 0.0009577100000000 ] - [ 0.0001687100000000, 0.0001611800000000, 0.0001590500000000 ] - [ -0.0001730200000000, -0.0001878200000000, 0.0001680100000000 ] - [ 0.0003273300000000, 0.0000295800000000, 0.0001737800000000 ] - [ -0.0003016800000000, 0.0004643300000000, 0.0002086100000000 ] - [ 0.0000800800000000, 0.0000797200000000, -0.0005497600000000 ] - [ -0.0000124700000000, 0.0000911700000000, -0.0004575300000000 ] - [ -0.0000812200000000, -0.0000944600000000, -0.0005859600000000 ] - [ -0.0002214500000000, 0.0000436300000000, -0.0000251400000000 ] - [ 0.0000691800000000, 0.0001937500000000, -0.0000627300000000 ] - [ -0.0000331800000000, -0.0001030300000000, -0.0005981400000000 ] - [ -0.0005849700000000, 0.0004200900000000, 0.0011157500000000 ] - [ 0.0001502000000000, -0.0001913100000000, -0.0000068500000000 ] - [ -0.0000778400000000, 0.0001524600000000, -0.0000493800000000 ] - [ -0.0032855800000000, -0.0002803900000000, -0.0005642800000000 ] - [ 0.0001627800000000, 0.0000972400000000, -0.0000580700000000 ] - [ -0.0001107100000000, 0.0000621800000000, -0.0005101100000000 ] - [ -0.0003149200000000, -0.0000189900000000, -0.0006329500000000 ] - [ -0.0006765300000000, 0.0009693700000000, 0.0043354400000000 ] - [ -0.0002369900000000, -0.0000336200000000, 0.0006039000000000 ] - [ -0.0011457800000000, -0.0003627700000000, 0.0001894400000000 ] - [ -0.0024052100000000, 0.0040161900000000, -0.0014524700000000 ] - [ 0.0687178600000000, -0.0027801200000000, -0.0018856200000000 ] - [ -0.0002364900000000, 0.0001967000000000, -0.0001191400000000 ] - [ -0.0001098800000000, -0.0002785900000000, -0.0001317000000000 ] - [ -0.0001843600000000, -0.0001035100000000, 0.0001106300000000 ] - [ 0.0017410500000000, 0.0002084100000000, 0.0001520200000000 ] - [ -0.0002381700000000, 0.0000955000000000, 0.0000463700000000 ] - [ -0.0002456500000000, -0.0000081800000000, 0.0000530900000000 ] - [ 0.0000888500000000, -0.0013985500000000, 0.0004171300000000 ] - [ 0.0000254200000000, 0.0001102100000000, -0.0005518500000000 ] - [ -0.0027523300000000, 0.0011105400000000, 0.0006529500000000 ] - [ 0.0001128800000000, -0.0001337400000000, -0.0000026000000000 ] - [ 0.0000831200000000, 0.0001155700000000, -0.0000055000000000 ] - [ -0.0002248100000000, 0.0000260100000000, 0.0000769600000000 ] - [ 0.0002997200000000, -0.0002296000000000, -0.0000723400000000 ] - [ -0.0015876000000000, 0.0004282300000000, 0.0001325700000000 ] - [ -0.0001177800000000, 0.0003247500000000, -0.0002698900000000 ] - [ 0.0001007700000000, -0.0000128600000000, -0.0004385000000000 ] - [ 0.0000230800000000, -0.0000352400000000, 0.0005304000000000 ] - [ -0.0000016400000000, -0.0000363300000000, 0.0004380100000000 ] - [ -0.0000184900000000, 0.0001050200000000, 0.0005936800000000 ] - [ 0.0002334400000000, 0.0001228000000000, -0.0000628000000000 ] - [ -0.0001140400000000, 0.0002895000000000, 0.0000325200000000 ] - [ -0.0001253000000000, -0.0001695700000000, -0.0001168500000000 ] - [ -0.0003559000000000, -0.0000479900000000, 0.0001570000000000 ] - [ 0.0000452300000000, -0.0001667400000000, 0.0000454200000000 ] - [ 0.0005842400000000, -0.0002089600000000, 0.0003665000000000 ] - [ -0.0002293900000000, -0.0000545500000000, -0.0000377300000000 ] - [ 0.0000456400000000, 0.0001701200000000, 0.0000288100000000 ] - [ 0.0001335400000000, -0.0000402900000000, -0.0005806100000000 ] - [ 0.0000152700000000, -0.0000541300000000, 0.0005840700000000 ] - [ 0.0001269400000000, -0.0006277700000000, -0.0014340900000000 ] - [ 0.0004138200000000, 0.0001577500000000, 0.0002235800000000 ] - [ -0.0002242400000000, 0.0000668900000000, 0.0000117400000000 ] - [ 0.0000343200000000, -0.0002181300000000, 0.0000192700000000 ] - [ 0.0000131000000000, 0.0000682500000000, -0.0003732600000000 ] - [ -0.0000186600000000, -0.0000426400000000, -0.0004778600000000 ] - [ 0.0000483700000000, -0.0000616000000000, -0.0004040600000000 ] - [ -0.0001028200000000, 0.0000253400000000, 0.0003988500000000 ] - [ 0.0002033200000000, -0.0001991800000000, 0.0002553000000000 ] - [ 0.0000631700000000, 0.0000387400000000, 0.0003874100000000 ] - [ 0.0002326800000000, 0.0001841000000000, -0.0001489300000000 ] - [ -0.0002802500000000, 0.0000696300000000, -0.0001720600000000 ] - [ 0.0001003500000000, -0.0004246200000000, -0.0001370700000000 ] - [ -0.0002310900000000, -0.0001831100000000, -0.0001279800000000 ] - [ 0.0002124500000000, -0.0001249900000000, 0.0001035700000000 ] - [ -0.0000654400000000, 0.0002236600000000, 0.0001271800000000 ]- atom: 63 displacement: [ -0.0049999999963397, 0.0086602540399577, 0.0000000000000000 ] forces: - [ -0.0001014300000000, -0.0001388300000000, 0.0000801100000000 ] - [ 0.0000270700000000, -0.0000119900000000, 0.0000551900000000 ] - [ -0.0001838800000000, 0.0003239900000000, 0.0000546800000000 ] - [ 0.0001280600000000, 0.0001234500000000, -0.0001146000000000 ] - [ -0.0000527800000000, -0.0000967000000000, 0.0000321200000000 ] - [ 0.0000882400000000, -0.0004848900000000, 0.0000824500000000 ] - [ -0.0000956000000000, 0.0000658600000000, -0.0000234700000000 ] - [ -0.0000324800000000, -0.0000997000000000, -0.0001032900000000 ] - [ 0.0000109800000000, -0.0001023300000000, 0.0000126700000000 ] - [ 0.0001349000000000, -0.0000026800000000, 0.0000051200000000 ] - [ 0.0000083500000000, -0.0000370300000000, 0.0000043700000000 ] - [ -0.0000345200000000, -0.0000038500000000, 0.0000612200000000 ] - [ 0.0000656600000000, 0.0004027200000000, -0.0000662900000000 ] - [ -0.0002417800000000, -0.0002338500000000, 0.0000339200000000 ] - [ 0.0000036600000000, -0.0004802000000000, -0.0004747500000000 ] - [ -0.0003146300000000, 0.0002596300000000, 0.0001122400000000 ] - [ -0.0000192900000000, -0.0003971800000000, 0.0001179700000000 ] - [ 0.0000213800000000, 0.0010178900000000, 0.0015326300000000 ] - [ -0.0005627100000000, 0.0330216000000000, -0.0017776100000000 ] - [ 0.0001240400000000, -0.0000251400000000, 0.0001210700000000 ] - [ 0.0001175900000000, 0.0000521100000000, 0.0000324600000000 ] - [ 0.0002214900000000, 0.0000567200000000, -0.0002240400000000 ] - [ -0.0024457000000000, 0.0061187600000000, 0.0101792800000000 ] - [ 0.0001534600000000, -0.0002302200000000, -0.0003238400000000 ] - [ -0.0218787600000000, 0.0019518400000000, -0.0003006400000000 ] - [ -0.0011389000000000, -0.0009899800000000, -0.0002187600000000 ] - [ 0.0017543800000000, -0.0002046800000000, -0.0015398700000000 ] - [ -0.0005654500000000, 0.0001539500000000, -0.0001358800000000 ] - [ 0.0000681400000000, -0.0005538500000000, -0.0000740800000000 ] - [ 0.0004358100000000, 0.0002174100000000, -0.0001465100000000 ] - [ -0.0000478400000000, -0.0001353500000000, 0.0004722100000000 ] - [ 0.0005038200000000, -0.0000344800000000, 0.0000036600000000 ] - [ -0.0000909100000000, 0.0001077700000000, 0.0005840700000000 ] - [ 0.0000952600000000, -0.0002465400000000, -0.0000709200000000 ] - [ 0.0000703500000000, 0.0001540000000000, -0.0000673400000000 ] - [ 0.0002574900000000, 0.0014832800000000, 0.0002245700000000 ] - [ 0.0001413800000000, 0.0001663100000000, 0.0000846000000000 ] - [ -0.0005089500000000, -0.0000013000000000, 0.0002798300000000 ] - [ 0.0001673200000000, -0.0001091200000000, 0.0001466600000000 ] - [ -0.0002291100000000, 0.0001294600000000, 0.0004299300000000 ] - [ -0.0015348400000000, -0.0001119000000000, 0.0001931500000000 ] - [ 0.0001618800000000, 0.0002232100000000, 0.0003098400000000 ] - [ -0.0001735200000000, -0.0001953500000000, 0.0002068500000000 ] - [ 0.0004656400000000, -0.0003030400000000, 0.0001875400000000 ] - [ -0.0002906600000000, 0.0009751200000000, 0.0001168100000000 ] - [ 0.0001179100000000, 0.0001895000000000, -0.0006282600000000 ] - [ -0.0000803600000000, 0.0000511100000000, -0.0004359000000000 ] - [ -0.0000106500000000, -0.0001530700000000, -0.0005310900000000 ] - [ -0.0002405900000000, 0.0001538000000000, 0.0000212700000000 ] - [ 0.0001493400000000, 0.0001893700000000, 0.0000201700000000 ] - [ -0.0000647300000000, -0.0001122200000000, -0.0006476500000000 ] - [ -0.0001776300000000, 0.0001327100000000, 0.0007140700000000 ] - [ -0.0000209700000000, -0.0001993400000000, 0.0000393000000000 ] - [ -0.0008050200000000, 0.0003814300000000, -0.0001441000000000 ] - [ -0.0003898700000000, 0.0001228900000000, 0.0001067700000000 ] - [ 0.0005593200000000, 0.0005239300000000, -0.0007365300000000 ] - [ -0.0000752300000000, 0.0001282100000000, -0.0004598600000000 ] - [ -0.0001467600000000, -0.0000127200000000, -0.0005225200000000 ] - [ -0.0001040500000000, 0.0000861700000000, 0.0015502900000000 ] - [ -0.0001925300000000, 0.0000203500000000, 0.0005281900000000 ] - [ -0.0007879400000000, -0.0004342100000000, 0.0003080100000000 ] - [ -0.0020131900000000, 0.0036473200000000, -0.0011299400000000 ] - [ 0.0366404500000000, -0.0562885500000000, -0.0091731400000000 ] - [ -0.0001262500000000, 0.0003125100000000, -0.0000909100000000 ] - [ -0.0002212900000000, -0.0002145200000000, -0.0000641100000000 ] - [ -0.0003026700000000, -0.0000887800000000, 0.0000845200000000 ] - [ 0.0012696000000000, 0.0057848700000000, 0.0028501800000000 ] - [ -0.0001701100000000, 0.0004443300000000, 0.0000793200000000 ] - [ -0.0001642600000000, -0.0000120100000000, -0.0000218500000000 ] - [ 0.0001634700000000, 0.0013309200000000, -0.0006876300000000 ] - [ 0.0000424800000000, 0.0000622600000000, -0.0004599800000000 ] - [ -0.0057511200000000, 0.0033190500000000, 0.0007900100000000 ] - [ 0.0000870300000000, -0.0001511700000000, -0.0000149000000000 ] - [ 0.0001266600000000, 0.0001071300000000, -0.0000320200000000 ] - [ -0.0002416200000000, 0.0000658900000000, 0.0000336600000000 ] - [ 0.0002389700000000, -0.0002895400000000, -0.0001496900000000 ] - [ -0.0014614300000000, -0.0002938900000000, 0.0002373500000000 ] - [ 0.0001019700000000, 0.0006379100000000, 0.0000344600000000 ] - [ -0.0000488300000000, -0.0000480900000000, -0.0003514900000000 ] - [ -0.0000557700000000, -0.0000464200000000, 0.0005510000000000 ] - [ -0.0000011000000000, -0.0000231200000000, 0.0003933000000000 ] - [ -0.0000030300000000, 0.0001101600000000, 0.0005451600000000 ] - [ 0.0001853000000000, 0.0001750200000000, -0.0000615100000000 ] - [ -0.0001873000000000, 0.0000276200000000, -0.0001996800000000 ] - [ 0.0000029200000000, -0.0001913200000000, -0.0001122100000000 ] - [ -0.0003985700000000, 0.0001212500000000, 0.0000940200000000 ] - [ 0.0001123600000000, -0.0001347600000000, 0.0000030500000000 ] - [ -0.0000709000000000, -0.0004523500000000, 0.0000293100000000 ] - [ -0.0003325700000000, -0.0000943100000000, 0.0001960000000000 ] - [ 0.0000579800000000, 0.0001864900000000, 0.0000141200000000 ] - [ 0.0001816400000000, 0.0002033700000000, -0.0007700400000000 ] - [ 0.0001422300000000, 0.0002444800000000, 0.0003070100000000 ] - [ -0.0002488200000000, -0.0012812100000000, -0.0016019600000000 ] - [ 0.0002142200000000, 0.0001564400000000, 0.0001171100000000 ] - [ -0.0002232800000000, 0.0000531700000000, 0.0000143000000000 ] - [ 0.0000736200000000, -0.0002147200000000, -0.0000052700000000 ] - [ -0.0000548600000000, 0.0001662800000000, -0.0004678000000000 ] - [ -0.0000378500000000, -0.0001109000000000, -0.0004959800000000 ] - [ 0.0001160900000000, -0.0000463900000000, -0.0004709600000000 ] - [ -0.0002351600000000, 0.0003248300000000, 0.0003984800000000 ] - [ 0.0001635800000000, -0.0002653400000000, 0.0005082300000000 ] - [ 0.0000993800000000, 0.0000783000000000, 0.0003151400000000 ] - [ 0.0002431000000000, 0.0002023000000000, -0.0001595900000000 ] - [ -0.0003628700000000, 0.0001953100000000, -0.0001518900000000 ] - [ 0.0000492400000000, -0.0005392700000000, -0.0001866400000000 ] - [ -0.0001674400000000, -0.0002245800000000, -0.0001648000000000 ] - [ 0.0002364900000000, -0.0000875400000000, 0.0000594500000000 ] - [ -0.0000813400000000, 0.0002987100000000, 0.0000912700000000 ]- atom: 63 displacement: [ 0.0049999999963397, -0.0086602540399577, 0.0000000000000000 ] forces: - [ -0.0000470300000000, -0.0001328700000000, 0.0000459800000000 ] - [ 0.0002601900000000, -0.0000178200000000, -0.0001744400000000 ] - [ 0.0000110700000000, -0.0000911900000000, 0.0000678500000000 ] - [ -0.0001306200000000, -0.0001295200000000, 0.0001141700000000 ] - [ -0.0000742200000000, -0.0001225000000000, -0.0000320800000000 ] - [ 0.0001981500000000, 0.0004612600000000, 0.0000417000000000 ] - [ -0.0000453200000000, 0.0001233800000000, 0.0000197700000000 ] - [ 0.0000271500000000, 0.0000933100000000, 0.0000257800000000 ] - [ -0.0001708100000000, -0.0001625900000000, -0.0001403400000000 ] - [ 0.0000994400000000, -0.0000225700000000, -0.0000025600000000 ] - [ -0.0001713300000000, 0.0002747800000000, -0.0001285700000000 ] - [ 0.0000319000000000, -0.0000036800000000, 0.0000157400000000 ] - [ -0.0000502100000000, 0.0005330500000000, -0.0000259800000000 ] - [ -0.0005556600000000, -0.0002117500000000, -0.0001307500000000 ] - [ 0.0007979800000000, 0.0000324600000000, 0.0003659500000000 ] - [ -0.0004756300000000, 0.0002124000000000, -0.0000064300000000 ] - [ 0.0000306000000000, -0.0005143900000000, -0.0000267800000000 ] - [ 0.0007806000000000, -0.0005301400000000, -0.0014299900000000 ] - [ 0.0003540900000000, -0.0346973600000000, 0.0025032000000000 ] - [ 0.0001782700000000, 0.0000247800000000, 0.0004633300000000 ] - [ -0.0002287400000000, 0.0001913600000000, 0.0005362700000000 ] - [ 0.0000506900000000, -0.0000256800000000, -0.0003391300000000 ] - [ 0.0022739200000000, -0.0058091600000000, -0.0107888100000000 ] - [ -0.0002921800000000, -0.0000331500000000, -0.0002535300000000 ] - [ 0.0215057400000000, -0.0011677500000000, 0.0003538200000000 ] - [ 0.0003168700000000, 0.0006558800000000, 0.0002319000000000 ] - [ -0.0010292900000000, -0.0003151200000000, 0.0015349300000000 ] - [ -0.0002571500000000, 0.0002602100000000, -0.0000710400000000 ] - [ 0.0000082500000000, -0.0003568200000000, -0.0001373400000000 ] - [ 0.0003367300000000, 0.0003247900000000, -0.0000685000000000 ] - [ -0.0001560200000000, -0.0000686600000000, 0.0004979100000000 ] - [ -0.0002147500000000, -0.0000276500000000, 0.0009579100000000 ] - [ 0.0000398700000000, 0.0001568000000000, 0.0003730800000000 ] - [ 0.0002025800000000, 0.0002986900000000, -0.0000690900000000 ] - [ -0.0002535400000000, 0.0001152100000000, -0.0000866300000000 ] - [ -0.0003800900000000, -0.0017776200000000, -0.0003746700000000 ] - [ -0.0000595300000000, 0.0007703000000000, 0.0001302100000000 ] - [ -0.0003185100000000, -0.0003891200000000, -0.0000679400000000 ] - [ 0.0005987100000000, -0.0003958000000000, 0.0000575500000000 ] - [ -0.0005833200000000, 0.0002349000000000, -0.0004358200000000 ] - [ 0.0016555200000000, -0.0007841500000000, -0.0002085900000000 ] - [ 0.0005646900000000, 0.0003378600000000, -0.0003238700000000 ] - [ -0.0000199700000000, -0.0000725800000000, -0.0000521100000000 ] - [ -0.0001402200000000, 0.0002788700000000, -0.0000332400000000 ] - [ 0.0001840900000000, -0.0006953700000000, 0.0000199200000000 ] - [ 0.0001462800000000, -0.0001054600000000, -0.0003372100000000 ] - [ -0.0001140000000000, 0.0001604200000000, -0.0005366700000000 ] - [ -0.0000597700000000, -0.0001254800000000, -0.0004357400000000 ] - [ -0.0001519000000000, -0.0001386400000000, -0.0000108100000000 ] - [ 0.0000485600000000, 0.0001512800000000, -0.0000049800000000 ] - [ 0.0000727400000000, 0.0001039500000000, -0.0003765800000000 ] - [ 0.0001647500000000, -0.0001307800000000, 0.0003091300000000 ] - [ 0.0002305800000000, -0.0001314100000000, -0.0000477100000000 ] - [ 0.0010007700000000, -0.0000139500000000, 0.0001384600000000 ] - [ -0.0000068500000000, -0.0001204700000000, -0.0001098300000000 ] - [ -0.0003470400000000, -0.0008635400000000, 0.0007298900000000 ] - [ 0.0000871700000000, 0.0000358000000000, -0.0004228700000000 ] - [ 0.0000079100000000, -0.0000776700000000, -0.0003701600000000 ] - [ 0.0002370200000000, -0.0001600400000000, -0.0024323600000000 ] - [ 0.0000551100000000, 0.0000555600000000, 0.0003591600000000 ] - [ 0.0007884000000000, 0.0002849600000000, 0.0005898700000000 ] - [ 0.0021904400000000, -0.0036012200000000, 0.0020272000000000 ] - [ -0.0355847600000000, 0.0580398500000000, 0.0088207500000000 ] - [ -0.0003434300000000, -0.0000455400000000, -0.0001312400000000 ] - [ 0.0001962900000000, -0.0003248600000000, -0.0001592700000000 ] - [ -0.0001545600000000, -0.0002032100000000, 0.0001393400000000 ] - [ -0.0008206800000000, -0.0061326700000000, -0.0026652000000000 ] - [ 0.0001718200000000, 0.0000866300000000, 0.0001435400000000 ] - [ -0.0002294900000000, 0.0000233800000000, -0.0000016300000000 ] - [ 0.0000279200000000, -0.0009916800000000, 0.0006728900000000 ] - [ -0.0000331400000000, -0.0000728800000000, -0.0005893700000000 ] - [ 0.0056557100000000, -0.0032497800000000, 0.0002363000000000 ] - [ 0.0001263400000000, -0.0001919900000000, 0.0000215100000000 ] - [ 0.0000883300000000, 0.0002622100000000, 0.0000349600000000 ] - [ -0.0001826600000000, -0.0000633500000000, -0.0000357900000000 ] - [ -0.0000325500000000, -0.0000799500000000, 0.0001598500000000 ] - [ 0.0014550400000000, 0.0004542600000000, -0.0010985400000000 ] - [ -0.0002319300000000, -0.0007231200000000, -0.0009055600000000 ] - [ 0.0001844300000000, -0.0000256300000000, -0.0005198100000000 ] - [ -0.0000834300000000, 0.0001205300000000, 0.0003275500000000 ] - [ -0.0000046200000000, -0.0001382900000000, 0.0004888100000000 ] - [ 0.0001349800000000, -0.0000178200000000, 0.0003275200000000 ] - [ 0.0002711500000000, 0.0000951500000000, -0.0001292600000000 ] - [ -0.0002877200000000, 0.0002242200000000, 0.0000028000000000 ] - [ -0.0000149600000000, -0.0003551900000000, -0.0000779500000000 ] - [ -0.0000587200000000, -0.0004079000000000, 0.0001500200000000 ] - [ 0.0003486400000000, -0.0001372400000000, 0.0002451800000000 ] - [ 0.0000633400000000, 0.0009751200000000, 0.0002139300000000 ] - [ -0.0000732400000000, 0.0001046400000000, -0.0001959900000000 ] - [ 0.0001453600000000, 0.0001645500000000, -0.0000158800000000 ] - [ -0.0001731300000000, -0.0002076200000000, -0.0002810500000000 ] - [ -0.0001500100000000, -0.0002393500000000, 0.0007411800000000 ] - [ 0.0004541000000000, 0.0009508000000000, 0.0016344400000000 ] - [ -0.0000049000000000, 0.0002142600000000, -0.0001228600000000 ] - [ -0.0001982700000000, -0.0000591100000000, -0.0000277000000000 ] - [ 0.0001412400000000, -0.0001514200000000, 0.0000054400000000 ] - [ 0.0000681000000000, -0.0000036900000000, -0.0004013300000000 ] - [ -0.0000998900000000, 0.0000250500000000, -0.0003853300000000 ] - [ 0.0000154300000000, -0.0000360000000000, -0.0004024500000000 ] - [ 0.0001040900000000, -0.0002424600000000, 0.0004751600000000 ] - [ -0.0001790800000000, 0.0001070400000000, 0.0003732600000000 ] - [ 0.0000354700000000, 0.0000052000000000, 0.0005519900000000 ] - [ 0.0002113500000000, 0.0000574800000000, -0.0000842300000000 ] - [ -0.0001023500000000, 0.0000653300000000, -0.0000913100000000 ] - [ -0.0000728600000000, -0.0000012800000000, -0.0000579900000000 ] - [ -0.0002987700000000, -0.0000595000000000, 0.0003612700000000 ] - [ 0.0002201200000000, -0.0001951700000000, 0.0001341100000000 ] - [ 0.0000927900000000, 0.0002324500000000, 0.0001004000000000 ]- atom: 63 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000515100000000, -0.0000061600000000, 0.0000811700000000 ] - [ 0.0002373000000000, 0.0001529500000000, 0.0001428900000000 ] - [ 0.0001876800000000, 0.0002958700000000, 0.0003221300000000 ] - [ -0.0000995300000000, -0.0000883800000000, 0.0001946100000000 ] - [ -0.0000833800000000, -0.0000622700000000, -0.0000524600000000 ] - [ 0.0000105500000000, 0.0002429000000000, 0.0001016500000000 ] - [ -0.0000819900000000, 0.0000787300000000, -0.0000848100000000 ] - [ -0.0001022800000000, -0.0003168200000000, -0.0002346500000000 ] - [ -0.0003023500000000, -0.0001711000000000, -0.0000625100000000 ] - [ 0.0001207400000000, -0.0000308700000000, -0.0000725500000000 ] - [ -0.0000184100000000, 0.0000702100000000, -0.0000697400000000 ] - [ -0.0000169900000000, -0.0000208600000000, -0.0000659800000000 ] - [ 0.0000467000000000, 0.0004260600000000, -0.0000025400000000 ] - [ -0.0003255900000000, -0.0002417300000000, -0.0000618200000000 ] - [ -0.0000274100000000, -0.0002943100000000, -0.0006479300000000 ] - [ -0.0002889500000000, 0.0001637000000000, 0.0001697500000000 ] - [ 0.0001663500000000, -0.0003333000000000, 0.0003434800000000 ] - [ 0.0005036200000000, -0.0002341100000000, -0.0004680400000000 ] - [ -0.0012746500000000, -0.0017377600000000, 0.0027057600000000 ] - [ 0.0001609100000000, -0.0000167200000000, 0.0004848400000000 ] - [ 0.0000574800000000, 0.0003498700000000, 0.0004351900000000 ] - [ 0.0001213200000000, 0.0000831500000000, -0.0001082700000000 ] - [ 0.0007095600000000, 0.0108686200000000, 0.0370596600000000 ] - [ -0.0000522100000000, -0.0001949900000000, -0.0000806700000000 ] - [ 0.0018859100000000, 0.0003206700000000, 0.0031092700000000 ] - [ -0.0002590100000000, -0.0000077800000000, -0.0001010900000000 ] - [ 0.0003495800000000, -0.0005255800000000, 0.0004635300000000 ] - [ -0.0002781000000000, 0.0004716900000000, -0.0005847500000000 ] - [ 0.0001455800000000, -0.0002441800000000, -0.0002506200000000 ] - [ 0.0002472500000000, 0.0001534500000000, -0.0003627900000000 ] - [ -0.0000865100000000, -0.0000532200000000, 0.0003963900000000 ] - [ 0.0005367200000000, -0.0003309800000000, 0.0004547900000000 ] - [ 0.0001081000000000, 0.0001138300000000, 0.0003145000000000 ] - [ 0.0001040700000000, 0.0001397700000000, -0.0000903100000000 ] - [ -0.0000965500000000, 0.0000575500000000, -0.0000907800000000 ] - [ -0.0013785600000000, -0.0000506300000000, -0.0009800400000000 ] - [ -0.0000582600000000, 0.0007372100000000, -0.0000290200000000 ] - [ -0.0004869400000000, -0.0001264100000000, -0.0001036800000000 ] - [ 0.0003998100000000, -0.0002505100000000, -0.0000568000000000 ] - [ -0.0005004700000000, -0.0000127700000000, 0.0001138700000000 ] - [ -0.0007446200000000, -0.0007262400000000, 0.0002477300000000 ] - [ 0.0003307700000000, 0.0001437800000000, 0.0000949700000000 ] - [ -0.0001506900000000, -0.0001383800000000, -0.0000156400000000 ] - [ 0.0003237500000000, -0.0001651300000000, -0.0000262300000000 ] - [ 0.0000329200000000, -0.0013489700000000, -0.0002155600000000 ] - [ 0.0005546400000000, -0.0001225600000000, -0.0009080900000000 ] - [ -0.0000518700000000, 0.0001909300000000, -0.0005903400000000 ] - [ -0.0001377900000000, -0.0001326100000000, -0.0006592100000000 ] - [ -0.0002631600000000, 0.0000412500000000, -0.0000031600000000 ] - [ 0.0001056800000000, 0.0002020400000000, -0.0000689400000000 ] - [ -0.0001387600000000, 0.0000959800000000, -0.0005456400000000 ] - [ 0.0002103800000000, 0.0000319100000000, 0.0005481000000000 ] - [ 0.0001051300000000, -0.0001909900000000, -0.0001032100000000 ] - [ 0.0002065200000000, 0.0001017300000000, -0.0001118300000000 ] - [ 0.0008677100000000, 0.0001760300000000, -0.0003000200000000 ] - [ -0.0000090400000000, -0.0004536500000000, 0.0000895800000000 ] - [ 0.0000221100000000, 0.0000622300000000, -0.0004607700000000 ] - [ -0.0002702100000000, -0.0000495200000000, -0.0004372400000000 ] - [ -0.0003233800000000, 0.0007778700000000, 0.0020766300000000 ] - [ -0.0000401600000000, 0.0000480700000000, 0.0003496500000000 ] - [ 0.0000947500000000, -0.0002932900000000, 0.0002181800000000 ] - [ 0.0011084900000000, -0.0010853700000000, 0.0003643300000000 ] - [ 0.0018082500000000, -0.0090390100000000, -0.0600598000000000 ] - [ -0.0002959300000000, 0.0001156600000000, -0.0001459900000000 ] - [ 0.0000053900000000, -0.0002870700000000, -0.0001467400000000 ] - [ -0.0002493000000000, -0.0001302700000000, 0.0000699600000000 ] - [ 0.0002601000000000, 0.0030148800000000, 0.0035210200000000 ] - [ 0.0000293300000000, 0.0002055800000000, 0.0000581800000000 ] - [ -0.0002255500000000, 0.0001041900000000, 0.0000146900000000 ] - [ -0.0005722000000000, -0.0021725400000000, 0.0008290100000000 ] - [ 0.0000127400000000, -0.0001676700000000, -0.0002107400000000 ] - [ 0.0012867700000000, -0.0007256900000000, 0.0004042100000000 ] - [ 0.0000910600000000, -0.0001326000000000, 0.0000962900000000 ] - [ -0.0000041700000000, 0.0000802800000000, 0.0000001200000000 ] - [ -0.0002911500000000, -0.0000322800000000, 0.0000088400000000 ] - [ 0.0000839800000000, -0.0001140300000000, 0.0000497600000000 ] - [ -0.0036335100000000, 0.0001268100000000, 0.0024778600000000 ] - [ -0.0000707400000000, 0.0000437000000000, -0.0003982000000000 ] - [ 0.0000157700000000, 0.0000261500000000, -0.0005753800000000 ] - [ -0.0002046200000000, 0.0001821800000000, 0.0008149600000000 ] - [ -0.0000847600000000, -0.0001447800000000, 0.0005918300000000 ] - [ 0.0001074800000000, 0.0000799600000000, 0.0006769300000000 ] - [ 0.0002529300000000, 0.0001045100000000, -0.0000859700000000 ] - [ -0.0001822400000000, 0.0001741700000000, 0.0000119900000000 ] - [ -0.0000392200000000, -0.0003104000000000, 0.0000223700000000 ] - [ -0.0002856800000000, -0.0001492600000000, 0.0001749700000000 ] - [ 0.0001494200000000, -0.0002263100000000, 0.0000257900000000 ] - [ 0.0000922100000000, 0.0005948100000000, 0.0043976600000000 ] - [ -0.0001083600000000, -0.0002534200000000, 0.0008737600000000 ] - [ 0.0000664200000000, 0.0001893700000000, 0.0000565600000000 ] - [ 0.0000686200000000, 0.0000906600000000, -0.0004722600000000 ] - [ -0.0000407200000000, -0.0002980300000000, 0.0007452200000000 ] - [ 0.0000481600000000, 0.0018395400000000, 0.0028470100000000 ] - [ 0.0000944700000000, 0.0001615900000000, 0.0000750100000000 ] - [ -0.0002247900000000, -0.0000065800000000, 0.0000421200000000 ] - [ 0.0000677500000000, -0.0001972000000000, 0.0000934400000000 ] - [ 0.0000625400000000, -0.0000233800000000, -0.0002808200000000 ] - [ -0.0000880900000000, -0.0000204100000000, -0.0002610200000000 ] - [ 0.0000544200000000, -0.0000593100000000, -0.0002708200000000 ] - [ -0.0001485400000000, 0.0002326800000000, 0.0004643900000000 ] - [ 0.0001428200000000, -0.0000015100000000, 0.0004236700000000 ] - [ 0.0000680300000000, 0.0000863300000000, 0.0004448700000000 ] - [ 0.0001923100000000, 0.0001465300000000, -0.0001121000000000 ] - [ -0.0002318800000000, 0.0001532400000000, -0.0000039100000000 ] - [ -0.0001160100000000, -0.0000558700000000, -0.0000132100000000 ] - [ -0.0002655000000000, 0.0001386500000000, 0.0005656700000000 ] - [ 0.0002331600000000, -0.0001836800000000, 0.0001792900000000 ] - [ 0.0000061200000000, 0.0002999700000000, 0.0002045800000000 ]- atom: 63 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000969300000000, -0.0002652400000000, 0.0000427000000000 ] - [ 0.0000494600000000, -0.0001813600000000, -0.0002646000000000 ] - [ -0.0003600400000000, -0.0000629700000000, -0.0002004200000000 ] - [ 0.0000938800000000, 0.0000823300000000, -0.0001940900000000 ] - [ -0.0000430400000000, -0.0001568600000000, 0.0000533200000000 ] - [ 0.0002768700000000, -0.0002659300000000, 0.0000239300000000 ] - [ -0.0000597100000000, 0.0001111800000000, 0.0000813000000000 ] - [ 0.0000972000000000, 0.0003104900000000, 0.0001584700000000 ] - [ 0.0001434000000000, -0.0000955800000000, -0.0000651800000000 ] - [ 0.0001142300000000, 0.0000047900000000, 0.0000758600000000 ] - [ -0.0001440100000000, 0.0001688900000000, -0.0000554600000000 ] - [ 0.0000138600000000, 0.0000139900000000, 0.0001428100000000 ] - [ -0.0000270700000000, 0.0005050000000000, -0.0000829900000000 ] - [ -0.0004657000000000, -0.0002005200000000, -0.0000269900000000 ] - [ 0.0008189300000000, -0.0001544400000000, 0.0005408400000000 ] - [ -0.0004957200000000, 0.0003018600000000, -0.0000756700000000 ] - [ -0.0001497900000000, -0.0005721500000000, -0.0002614700000000 ] - [ 0.0003015700000000, 0.0007027200000000, 0.0005546900000000 ] - [ 0.0011306700000000, 0.0016182700000000, -0.0021823700000000 ] - [ 0.0001267500000000, 0.0000047500000000, 0.0000748900000000 ] - [ -0.0001576900000000, -0.0001051900000000, 0.0001194900000000 ] - [ 0.0001418300000000, -0.0000445600000000, -0.0004452600000000 ] - [ -0.0007965400000000, -0.0112031900000000, -0.0392668300000000 ] - [ -0.0000652800000000, -0.0000664300000000, -0.0004810300000000 ] - [ -0.0016110600000000, 0.0005807200000000, -0.0031089000000000 ] - [ -0.0005552600000000, -0.0003289100000000, 0.0001121800000000 ] - [ 0.0003644200000000, -0.0000000900000000, -0.0004518400000000 ] - [ -0.0005404300000000, -0.0000661400000000, 0.0003698400000000 ] - [ -0.0000668200000000, -0.0006619300000000, 0.0000320200000000 ] - [ 0.0005189500000000, 0.0003872200000000, 0.0001404700000000 ] - [ -0.0001185000000000, -0.0001346000000000, 0.0005571000000000 ] - [ -0.0002578400000000, 0.0002540900000000, 0.0005180000000000 ] - [ -0.0001481900000000, 0.0001463600000000, 0.0006321700000000 ] - [ 0.0001877600000000, -0.0000722600000000, -0.0000346600000000 ] - [ -0.0000891100000000, 0.0001970400000000, -0.0000479400000000 ] - [ 0.0012606900000000, -0.0002510300000000, 0.0008631000000000 ] - [ 0.0001435000000000, 0.0001924800000000, 0.0002544200000000 ] - [ -0.0003365500000000, -0.0002564500000000, 0.0003243800000000 ] - [ 0.0003582300000000, -0.0002532000000000, 0.0002707200000000 ] - [ -0.0003101100000000, 0.0003688900000000, -0.0001302300000000 ] - [ 0.0008646800000000, -0.0001515800000000, -0.0002736800000000 ] - [ 0.0003796700000000, 0.0004110900000000, -0.0001104400000000 ] - [ -0.0000516100000000, -0.0001036900000000, 0.0001490900000000 ] - [ -0.0000117500000000, 0.0001297300000000, 0.0001629700000000 ] - [ -0.0001216900000000, 0.0016348300000000, 0.0003419400000000 ] - [ -0.0003081400000000, 0.0002258500000000, -0.0000368700000000 ] - [ -0.0001442300000000, 0.0000051000000000, -0.0003665700000000 ] - [ 0.0000797700000000, -0.0001415200000000, -0.0002952700000000 ] - [ -0.0001322100000000, -0.0000260700000000, 0.0000120100000000 ] - [ 0.0000938900000000, 0.0001411200000000, 0.0000847900000000 ] - [ 0.0001423600000000, -0.0001022000000000, -0.0004708300000000 ] - [ -0.0002171000000000, -0.0000318100000000, 0.0004698500000000 ] - [ 0.0001064300000000, -0.0001424100000000, 0.0000942500000000 ] - [ -0.0000035600000000, 0.0002556400000000, 0.0001100200000000 ] - [ -0.0012728000000000, -0.0001843000000000, 0.0002917700000000 ] - [ 0.0002168200000000, 0.0001075400000000, -0.0000940000000000 ] - [ -0.0000093400000000, 0.0000977100000000, -0.0004197100000000 ] - [ 0.0001341300000000, -0.0000371900000000, -0.0004527700000000 ] - [ 0.0004717800000000, -0.0008594000000000, -0.0029735200000000 ] - [ -0.0000957300000000, 0.0000246200000000, 0.0005355700000000 ] - [ -0.0001058700000000, 0.0001339500000000, 0.0006765300000000 ] - [ -0.0009796300000000, 0.0011832000000000, 0.0005178700000000 ] - [ -0.0015619100000000, 0.0098209700000000, 0.0614669100000000 ] - [ -0.0001729900000000, 0.0001495100000000, -0.0000783500000000 ] - [ -0.0000305600000000, -0.0002562100000000, -0.0000787900000000 ] - [ -0.0002078200000000, -0.0001639600000000, 0.0001568200000000 ] - [ 0.0001991000000000, -0.0033246900000000, -0.0033215600000000 ] - [ -0.0000298600000000, 0.0003287500000000, 0.0001665200000000 ] - [ -0.0001707300000000, -0.0000937200000000, -0.0000371300000000 ] - [ 0.0007570300000000, 0.0025087200000000, -0.0008431300000000 ] - [ -0.0000071300000000, 0.0001620800000000, -0.0008367500000000 ] - [ -0.0013010900000000, 0.0007356600000000, 0.0006526400000000 ] - [ 0.0001243500000000, -0.0002129700000000, -0.0000894600000000 ] - [ 0.0002162400000000, 0.0002857200000000, 0.0000032000000000 ] - [ -0.0001298900000000, 0.0000345500000000, -0.0000114400000000 ] - [ 0.0001193300000000, -0.0002499400000000, -0.0000392000000000 ] - [ 0.0036145500000000, 0.0000302400000000, -0.0033140600000000 ] - [ -0.0000614300000000, -0.0001373600000000, -0.0004752800000000 ] - [ 0.0001167100000000, -0.0000993900000000, -0.0002943400000000 ] - [ 0.0000660600000000, -0.0001072300000000, 0.0000635900000000 ] - [ 0.0000811600000000, -0.0000116500000000, 0.0002868100000000 ] - [ 0.0000207100000000, 0.0000111200000000, 0.0001908000000000 ] - [ 0.0002042000000000, 0.0001669400000000, -0.0001074900000000 ] - [ -0.0002927800000000, 0.0000825900000000, -0.0002054800000000 ] - [ 0.0000251600000000, -0.0002381700000000, -0.0002161200000000 ] - [ -0.0001716600000000, -0.0001424300000000, 0.0000716000000000 ] - [ 0.0003117700000000, -0.0000464600000000, 0.0002235700000000 ] - [ -0.0000884900000000, -0.0000762400000000, -0.0040390100000000 ] - [ -0.0002976100000000, 0.0002598100000000, -0.0008633600000000 ] - [ 0.0001380800000000, 0.0001648500000000, -0.0000568800000000 ] - [ -0.0000558700000000, -0.0000931900000000, -0.0005755800000000 ] - [ 0.0000317800000000, 0.0003011400000000, 0.0003015100000000 ] - [ 0.0001526100000000, -0.0021847400000000, -0.0028805700000000 ] - [ 0.0001134700000000, 0.0002048800000000, -0.0000792500000000 ] - [ -0.0001933000000000, 0.0000016300000000, -0.0000561300000000 ] - [ 0.0001442300000000, -0.0001657400000000, -0.0000925400000000 ] - [ -0.0000471900000000, 0.0001812800000000, -0.0005875600000000 ] - [ -0.0000467900000000, -0.0000640100000000, -0.0006180300000000 ] - [ 0.0000725400000000, -0.0000217400000000, -0.0006025400000000 ] - [ 0.0000189300000000, -0.0001530000000000, 0.0004066000000000 ] - [ -0.0001566500000000, -0.0001550800000000, 0.0004550400000000 ] - [ 0.0000642200000000, -0.0000031800000000, 0.0004185600000000 ] - [ 0.0002637300000000, 0.0001146800000000, -0.0001341900000000 ] - [ -0.0002340900000000, 0.0001090800000000, -0.0002429700000000 ] - [ 0.0000905000000000, -0.0004837600000000, -0.0002308000000000 ] - [ -0.0001991300000000, -0.0004260700000000, -0.0003809700000000 ] - [ 0.0002254600000000, -0.0000982800000000, 0.0000157400000000 ] - [ 0.0000023500000000, 0.0002327500000000, -0.0000106700000000 ]