# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4e3cd81-4dae-4da7-a10c-6a30bcb809e9/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 Ba4Cl6O / P6_3mc (186) / materials id 23063](https://mdr.nims.go.jp/datasets/6794c607-1489-4985-bd82-85216d7a1e2e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.948348520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.974174260000000, 8.615522540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.508950000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.403063850000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.903063850000000 ] mass: 15.999400 - symbol: Cl # 3 coordinates: [ 0.529210420000000, 0.470789580000000, 0.789053590000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.470789580000000, 0.941579180000000, 0.289053590000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.058420820000000, 0.529210420000000, 0.289053590000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.941579180000000, 0.470789580000000, 0.789053590000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.529210420000000, 0.058420820000000, 0.789053590000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.470789580000000, 0.529210420000000, 0.289053590000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.706739540000000, 0.853369770000000, 0.606108510000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.853369770000000, 0.146630230000000, 0.106108510000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.853369770000000, 0.706739540000000, 0.106108510000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.146630230000000, 0.293260460000000, 0.606108510000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.146630230000000, 0.853369770000000, 0.606108510000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.293260460000000, 0.146630230000000, 0.106108510000000 ] mass: 35.453000 - symbol: Ba # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.068137260000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568137260000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.390253550000000, 0.195126780000000, 0.506070870000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.195126780000000, 0.804873220000000, 0.006070870000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.195126780000000, 0.390253550000000, 0.006070870000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.804873220000000, 0.609746450000000, 0.506070870000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.804873220000000, 0.195126780000000, 0.506070870000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.609746450000000, 0.804873220000000, 0.006070870000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.100519196526903, 0.058034785200620, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.116069570401240, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133174411868504 ] # c*unit_cell: lattice: - [ 9.948348520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.974174260000000, 8.615522540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.508950000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.403063850000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.903063850000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.529210420000000, 0.470789580000000, 0.789053590000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.470789580000000, 0.941579180000000, 0.289053590000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.058420820000000, 0.529210420000000, 0.289053590000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.941579180000000, 0.470789580000000, 0.789053590000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.529210420000000, 0.058420820000000, 0.789053590000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.470789580000000, 0.529210420000000, 0.289053590000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.706739540000000, 0.853369770000000, 0.606108510000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.853369770000000, 0.146630230000000, 0.106108510000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.853369770000000, 0.706739540000000, 0.106108510000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.146630230000000, 0.293260460000000, 0.606108510000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.146630230000000, 0.853369770000000, 0.606108510000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.293260460000000, 0.146630230000000, 0.106108510000000 ] mass: 35.453000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.068137260000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568137260000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.390253550000000, 0.195126780000000, 0.506070870000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.195126780000000, 0.804873220000000, 0.006070870000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.195126780000000, 0.390253550000000, 0.006070870000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.804873220000000, 0.609746450000000, 0.506070870000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.804873220000000, 0.195126780000000, 0.506070870000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.609746450000000, 0.804873220000000, 0.006070870000000 ] mass: 137.327000 reduced_to: 22supercell: lattice: - [ 9.948348520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.974174260000000, 8.615522540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.017899999999999 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.201531925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701531925000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.451531925000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.951531925000000 ] mass: 15.999400 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.529210420000000, 0.470789580000000, 0.394526795000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.529210420000000, 0.470789580000000, 0.894526795000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.470789580000000, 0.941579180000000, 0.144526795000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.470789580000000, 0.941579180000000, 0.644526795000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.058420820000000, 0.529210420000000, 0.144526795000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.058420820000000, 0.529210420000000, 0.644526795000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.941579180000000, 0.470789580000000, 0.394526795000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.941579180000000, 0.470789580000000, 0.894526795000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 13 coordinates: [ 0.529210420000000, 0.058420820000000, 0.394526795000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.529210420000000, 0.058420820000000, 0.894526795000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.470789580000000, 0.529210420000000, 0.144526795000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.470789580000000, 0.529210420000000, 0.644526795000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.706739540000000, 0.853369770000000, 0.303054255000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.706739540000000, 0.853369770000000, 0.803054255000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.853369770000000, 0.146630230000000, 0.053054255000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.853369770000000, 0.146630230000000, 0.553054255000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.853369770000000, 0.706739540000000, 0.053054255000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.853369770000000, 0.706739540000000, 0.553054255000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.146630230000000, 0.293260460000000, 0.303054255000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.146630230000000, 0.293260460000000, 0.803054255000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.146630230000000, 0.853369770000000, 0.303054255000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.146630230000000, 0.853369770000000, 0.803054255000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.293260460000000, 0.146630230000000, 0.053054255000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.293260460000000, 0.146630230000000, 0.553054255000000 ] mass: 35.453000 reduced_to: 27 - symbol: Ba # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.034068630000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.534068630000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284068630000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.784068630000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 33 coordinates: [ 0.390253550000000, 0.195126780000000, 0.253035435000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.390253550000000, 0.195126780000000, 0.753035435000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.195126780000000, 0.804873220000000, 0.003035435000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 36 coordinates: [ 0.195126780000000, 0.804873220000000, 0.503035435000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 37 coordinates: [ 0.195126780000000, 0.390253550000000, 0.003035435000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.195126780000000, 0.390253550000000, 0.503035435000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.804873220000000, 0.609746450000000, 0.253035435000000 ] mass: 137.327000 reduced_to: 39 - symbol: Ba # 40 coordinates: [ 0.804873220000000, 0.609746450000000, 0.753035435000000 ] mass: 137.327000 reduced_to: 39 - symbol: Ba # 41 coordinates: [ 0.804873220000000, 0.195126780000000, 0.253035435000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.804873220000000, 0.195126780000000, 0.753035435000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.609746450000000, 0.804873220000000, 0.003035435000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.609746450000000, 0.804873220000000, 0.503035435000000 ] mass: 137.327000 reduced_to: 43born_effective_charge:- # 1 (O) - [ -2.455830610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.455830610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.527899950000000 ]- # 2 (O) - [ -2.455830610000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.455830610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.527899950000000 ]- # 3 (Cl) - [ -1.321366800000000, 0.120338330000000, 0.073312780000000 ] - [ 0.120338330000000, -1.182412070000000, -0.042327160000000 ] - [ 0.056424270000000, -0.032576570000000, -1.434585220000000 ]- # 4 (Cl) - [ -1.112934701671005, -0.000000001865828, -0.000000005812939 ] - [ -0.000000001978164, -1.390844168328995, -0.084654309931694 ] - [ -0.000000002201330, -0.065153136187184, -1.434585220000000 ]- # 5 (Cl) - [ -1.321366803328995, -0.120338327965667, 0.073312785812939 ] - [ -0.120338328190340, -1.182412066671005, 0.042327149931694 ] - [ 0.056424272201330, 0.032576566187184, -1.434585220000000 ]- # 6 (Cl) - [ -1.321366803328995, -0.120338327965667, -0.073312785812939 ] - [ -0.120338328190340, -1.182412066671005, -0.042327149931694 ] - [ -0.056424272201330, -0.032576566187184, -1.434585220000000 ]- # 7 (Cl) - [ -1.112934701671005, -0.000000001865828, 0.000000005812939 ] - [ -0.000000001978164, -1.390844168328995, 0.084654309931694 ] - [ 0.000000002201330, 0.065153136187184, -1.434585220000000 ]- # 8 (Cl) - [ -1.321366800000000, 0.120338330000000, -0.073312780000000 ] - [ 0.120338330000000, -1.182412070000000, 0.042327160000000 ] - [ -0.056424270000000, 0.032576570000000, -1.434585220000000 ]- # 9 (Cl) - [ -1.195879130000000, 0.232000380000000, 0.116353180000000 ] - [ 0.232000380000000, -1.463770090000000, 0.067176540000000 ] - [ 0.116157220000000, 0.067063400000000, -1.206567090000000 ]- # 10 (Cl) - [ -1.195879127232357, -0.232000378185527, 0.116353180151187 ] - [ -0.232000378618674, -1.463770092767643, -0.067176539738136 ] - [ 0.116157218091266, -0.067063403306025, -1.206567090000000 ]- # 11 (Cl) - [ -1.597715572767643, -0.000000001489613, -0.000000000151187 ] - [ -0.000000001706187, -1.061933647232357, 0.134353079738136 ] - [ 0.000000001908734, 0.134126803306025, -1.206567090000000 ]- # 12 (Cl) - [ -1.597715572767643, -0.000000001489613, 0.000000000151187 ] - [ -0.000000001706187, -1.061933647232357, -0.134353079738136 ] - [ -0.000000001908734, -0.134126803306025, -1.206567090000000 ]- # 13 (Cl) - [ -1.195879127232357, -0.232000378185527, -0.116353180151187 ] - [ -0.232000378618674, -1.463770092767643, 0.067176539738136 ] - [ -0.116157218091266, 0.067063403306025, -1.206567090000000 ]- # 14 (Cl) - [ -1.195879130000000, 0.232000380000000, -0.116353180000000 ] - [ 0.232000380000000, -1.463770090000000, -0.067176540000000 ] - [ -0.116157220000000, -0.067063400000000, -1.206567090000000 ]- # 15 (Ba) - [ 2.311168340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.311168340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.032363900000000 ]- # 16 (Ba) - [ 2.311168340000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.311168340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.032363900000000 ]- # 17 (Ba) - [ 2.634231590000000, 0.007442260000000, -0.194049640000000 ] - [ 0.007442260000000, 2.625638010000000, -0.112034610000000 ] - [ -0.191569000000000, -0.110602410000000, 2.472997660000000 ]- # 18 (Ba) - [ 2.634231591221569, -0.007442259287780, -0.194049638317795 ] - [ -0.007442259301674, 2.625638008778431, 0.112034612913664 ] - [ -0.191568996824490, 0.110602415500145, 2.472997660000000 ]- # 19 (Ba) - [ 2.621341218778431, -0.000000000701799, -0.000000001682205 ] - [ -0.000000000708747, 2.638528381221569, -0.224069222913664 ] - [ -0.000000003175510, -0.221204825500145, 2.472997660000000 ]- # 20 (Ba) - [ 2.621341218778431, -0.000000000701799, 0.000000001682205 ] - [ -0.000000000708747, 2.638528381221569, 0.224069222913664 ] - [ 0.000000003175510, 0.221204825500145, 2.472997660000000 ]- # 21 (Ba) - [ 2.634231591221569, -0.007442259287780, 0.194049638317795 ] - [ -0.007442259301674, 2.625638008778431, -0.112034612913664 ] - [ 0.191568996824490, -0.110602415500145, 2.472997660000000 ]- # 22 (Ba) - [ 2.634231590000000, 0.007442260000000, 0.194049640000000 ] - [ 0.007442260000000, 2.625638010000000, 0.112034610000000 ] - [ 0.191569000000000, 0.110602410000000, 2.472997660000000 ]dielectric_constant: - [ 3.216032800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.216032790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.250890320000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0671730400000000, 0.0006513000000000, -0.0006777300000000 ] - [ -0.0001674900000000, 0.0000011700000000, -0.0002104700000000 ] - [ 0.0002435100000000, 0.0000011200000000, -0.0002116000000000 ] - [ 0.0002435500000000, 0.0000034800000000, -0.0002179700000000 ] - [ 0.0006101900000000, -0.0021243500000000, -0.0018423600000000 ] - [ -0.0004357400000000, 0.0001079900000000, 0.0004056900000000 ] - [ -0.0019842300000000, -0.0000678400000000, 0.0004166000000000 ] - [ -0.0000920300000000, -0.0000883500000000, 0.0004203800000000 ] - [ 0.0049300000000000, 0.0040031200000000, -0.0014405100000000 ] - [ 0.0001426100000000, 0.0001362100000000, 0.0005572200000000 ] - [ 0.0004351400000000, 0.0020456800000000, 0.0026792500000000 ] - [ -0.0006068100000000, -0.0002017400000000, 0.0004399200000000 ] - [ -0.0030886700000000, 0.0000948600000000, 0.0004157600000000 ] - [ -0.0002530100000000, 0.0000979400000000, 0.0004236800000000 ] - [ 0.0047513500000000, -0.0038776900000000, 0.0022522800000000 ] - [ -0.0000098200000000, -0.0000467500000000, 0.0002839200000000 ] - [ -0.0000568400000000, -0.0037329600000000, 0.0008521500000000 ] - [ 0.0003722300000000, 0.0001447300000000, -0.0002215500000000 ] - [ 0.0011929800000000, -0.0010189900000000, -0.0030448600000000 ] - [ 0.0003451800000000, -0.0002907400000000, 0.0000547100000000 ] - [ -0.0005673100000000, 0.0004600700000000, -0.0002559100000000 ] - [ -0.0001583700000000, 0.0004682300000000, -0.0002596300000000 ] - [ 0.0063553300000000, -0.0004603600000000, -0.0002596300000000 ] - [ 0.0001214700000000, -0.0004676100000000, -0.0002610200000000 ] - [ -0.0008870000000000, 0.0041508200000000, -0.0013735700000000 ] - [ -0.0004387700000000, 0.0003234900000000, -0.0002988400000000 ] - [ 0.0003896400000000, 0.0005497800000000, 0.0024989900000000 ] - [ -0.0004636300000000, -0.0001762000000000, -0.0005702200000000 ] - [ 0.0071662400000000, -0.0000106600000000, -0.0017041300000000 ] - [ 0.0011679400000000, -0.0000009500000000, -0.0017282300000000 ] - [ -0.0006809300000000, -0.0000060500000000, -0.0017245200000000 ] - [ -0.0000412400000000, 0.0000000600000000, -0.0017320500000000 ] - [ 0.0226039500000000, 0.0090640900000000, -0.0051898900000000 ] - [ 0.0012302200000000, 0.0006474300000000, 0.0003974300000000 ] - [ 0.0015956800000000, -0.0025203900000000, 0.0010233400000000 ] - [ 0.0013078300000000, -0.0015004200000000, 0.0009469700000000 ] - [ -0.0027729100000000, 0.0012619600000000, 0.0005005800000000 ] - [ -0.0012934200000000, 0.0012634300000000, 0.0004830000000000 ] - [ 0.0068531900000000, -0.0012764400000000, 0.0004969700000000 ] - [ 0.0001093600000000, -0.0012634200000000, 0.0004854900000000 ] - [ 0.0214424100000000, -0.0084557900000000, 0.0066225700000000 ] - [ -0.0009563600000000, 0.0006157500000000, 0.0005750500000000 ] - [ -0.0005971700000000, 0.0012578500000000, -0.0000331600000000 ] - [ -0.0008852100000000, 0.0002371200000000, 0.0000259200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0609133500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031150400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000139300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000326100000000 ] - [ -0.0019888100000000, 0.0011482400000000, 0.0028161100000000 ] - [ 0.0026078000000000, -0.0015056200000000, 0.0029830200000000 ] - [ 0.0000000000000000, 0.0017314900000000, -0.0021368200000000 ] - [ 0.0000000000000000, -0.0000204500000000, 0.0019987300000000 ] - [ -0.0014995100000000, -0.0008657400000000, -0.0021368200000000 ] - [ 0.0000177100000000, 0.0000102200000000, 0.0019987300000000 ] - [ 0.0019888100000000, 0.0011482400000000, 0.0028161100000000 ] - [ -0.0026078000000000, -0.0015056200000000, 0.0029830200000000 ] - [ 0.0000000000000000, -0.0022964900000000, 0.0028161100000000 ] - [ 0.0000000000000000, 0.0030112300000000, 0.0029830200000000 ] - [ 0.0014995100000000, -0.0008657400000000, -0.0021368200000000 ] - [ -0.0000177100000000, 0.0000102200000000, 0.0019987300000000 ] - [ -0.0007008400000000, -0.0004046300000000, -0.0001147000000000 ] - [ 0.0002187300000000, 0.0001262800000000, 0.0005416900000000 ] - [ -0.0015960600000000, 0.0009214900000000, -0.0021943100000000 ] - [ 0.0004257500000000, -0.0002458100000000, 0.0010486700000000 ] - [ 0.0000000000000000, -0.0018429700000000, -0.0021943100000000 ] - [ 0.0000000000000000, 0.0004916200000000, 0.0010486700000000 ] - [ 0.0000000000000000, 0.0008092600000000, -0.0001147000000000 ] - [ 0.0000000000000000, -0.0002525600000000, 0.0005416900000000 ] - [ 0.0007008400000000, -0.0004046300000000, -0.0001147000000000 ] - [ -0.0002187300000000, 0.0001262800000000, 0.0005416900000000 ] - [ 0.0015960600000000, 0.0009214900000000, -0.0021943100000000 ] - [ -0.0004257500000000, -0.0002458100000000, 0.0010486700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0271985500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065584700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020258900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043749500000000 ] - [ -0.0048607100000000, -0.0028063300000000, 0.0111343000000000 ] - [ 0.0008128000000000, 0.0004692700000000, -0.0025000400000000 ] - [ 0.0013358200000000, -0.0007712400000000, 0.0012832200000000 ] - [ 0.0012880300000000, -0.0007436400000000, -0.0017062800000000 ] - [ 0.0000000000000000, 0.0015424700000000, 0.0012832200000000 ] - [ 0.0000000000000000, 0.0014872900000000, -0.0017062800000000 ] - [ 0.0000000000000000, 0.0056126600000000, 0.0111343000000000 ] - [ 0.0000000000000000, -0.0009385400000000, -0.0025000400000000 ] - [ 0.0048607100000000, -0.0028063300000000, 0.0111343000000000 ] - [ -0.0008128000000000, 0.0004692700000000, -0.0025000400000000 ] - [ -0.0013358200000000, -0.0007712400000000, 0.0012832200000000 ] - [ -0.0012880300000000, -0.0007436400000000, -0.0017062800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0623881900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035669900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004595200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004394100000000 ] - [ 0.0021233300000000, -0.0012259100000000, -0.0019788700000000 ] - [ -0.0024875900000000, 0.0014362100000000, -0.0021654900000000 ] - [ 0.0000000000000000, -0.0018775200000000, 0.0030062300000000 ] - [ 0.0000000000000000, -0.0001592800000000, -0.0011725200000000 ] - [ 0.0016259800000000, 0.0009387600000000, 0.0030062300000000 ] - [ 0.0001379400000000, 0.0000796400000000, -0.0011725200000000 ] - [ -0.0021233300000000, -0.0012259100000000, -0.0019788700000000 ] - [ 0.0024875900000000, 0.0014362100000000, -0.0021654900000000 ] - [ 0.0000000000000000, 0.0024518100000000, -0.0019788700000000 ] - [ 0.0000000000000000, -0.0028724200000000, -0.0021654900000000 ] - [ -0.0016259800000000, 0.0009387600000000, 0.0030062300000000 ] - [ -0.0001379400000000, 0.0000796400000000, -0.0011725200000000 ] - [ 0.0015249600000000, 0.0008804400000000, -0.0004148600000000 ] - [ 0.0005942600000000, 0.0003430900000000, -0.0010661400000000 ] - [ 0.0024202300000000, -0.0013973200000000, 0.0016971300000000 ] - [ 0.0003873000000000, -0.0002236100000000, -0.0015820100000000 ] - [ 0.0000000000000000, 0.0027946400000000, 0.0016971300000000 ] - [ 0.0000000000000000, 0.0004472200000000, -0.0015820100000000 ] - [ 0.0000000000000000, -0.0017608700000000, -0.0004148600000000 ] - [ 0.0000000000000000, -0.0006861900000000, -0.0010661400000000 ] - [ -0.0015249600000000, 0.0008804400000000, -0.0004148600000000 ] - [ -0.0005942600000000, 0.0003430900000000, -0.0010661400000000 ] - [ -0.0024202300000000, -0.0013973200000000, 0.0016971300000000 ] - [ -0.0003873000000000, -0.0002236100000000, -0.0015820100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0325209800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031223100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054507200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009424800000000 ] - [ 0.0069447000000000, 0.0040095200000000, -0.0102033400000000 ] - [ 0.0013895700000000, 0.0008022700000000, 0.0035042000000000 ] - [ 0.0008546000000000, -0.0004934000000000, -0.0003346900000000 ] - [ 0.0009154600000000, -0.0005285400000000, 0.0027052400000000 ] - [ 0.0000000000000000, 0.0009868100000000, -0.0003346900000000 ] - [ 0.0000000000000000, 0.0010570800000000, 0.0027052400000000 ] - [ 0.0000000000000000, -0.0080190500000000, -0.0102033400000000 ] - [ 0.0000000000000000, -0.0016045300000000, 0.0035042000000000 ] - [ -0.0069447000000000, 0.0040095200000000, -0.0102033400000000 ] - [ -0.0013895700000000, 0.0008022700000000, 0.0035042000000000 ] - [ -0.0008546000000000, -0.0004934000000000, -0.0003346900000000 ] - [ -0.0009154600000000, -0.0005285400000000, 0.0027052400000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005155500000000, -0.0020882900000000, -0.0022737800000000 ] - [ -0.0005248600000000, 0.0001570100000000, 0.0023396400000000 ] - [ 0.0048203800000000, -0.0039157700000000, -0.0017667200000000 ] - [ 0.0000668100000000, -0.0000920300000000, -0.0002746500000000 ] - [ -0.0225768200000000, 0.0000048600000000, -0.0000356100000000 ] - [ -0.0001482600000000, -0.0000297300000000, 0.0003947000000000 ] - [ -0.0000116500000000, -0.0003506500000000, 0.0006323100000000 ] - [ 0.0000553700000000, -0.0003907600000000, 0.0002144400000000 ] - [ 0.0008108900000000, -0.0000469600000000, 0.0004667700000000 ] - [ 0.0008089000000000, -0.0001207600000000, -0.0000460000000000 ] - [ 0.0022913100000000, -0.0001234500000000, 0.0006019600000000 ] - [ 0.0000802700000000, -0.0000402500000000, 0.0003909900000000 ] - [ 0.0002183400000000, -0.0010669900000000, 0.0003449700000000 ] - [ -0.0000083900000000, -0.0000098700000000, 0.0003983200000000 ] - [ -0.0005151100000000, -0.0000904300000000, 0.0013139800000000 ] - [ -0.0005147100000000, -0.0000890400000000, -0.0006357000000000 ] - [ -0.0005257800000000, -0.0001882100000000, 0.0000948400000000 ] - [ 0.0003031100000000, 0.0001935600000000, -0.0003045800000000 ] - [ 0.0005001600000000, -0.0002523100000000, -0.0002030400000000 ] - [ 0.0015103200000000, -0.0003548300000000, -0.0005325000000000 ] - [ -0.0001846700000000, 0.0006921000000000, -0.0012195100000000 ] - [ 0.0007493700000000, 0.0019013500000000, 0.0013257400000000 ] - [ 0.0042607700000000, 0.0018790100000000, 0.0021043500000000 ] - [ 0.0000402400000000, -0.0004136100000000, -0.0003515000000000 ] - [ 0.0002945700000000, 0.0005605000000000, -0.0000231000000000 ] - [ -0.0003004300000000, 0.0002390300000000, -0.0003108000000000 ] - [ -0.0004826600000000, -0.0001873100000000, -0.0002415600000000 ] - [ -0.0011676300000000, 0.0004719600000000, -0.0011596000000000 ] - [ 0.0000938300000000, 0.0002155500000000, -0.0012983900000000 ] - [ 0.0065519300000000, -0.0028249400000000, 0.0009824100000000 ] - [ -0.0023668400000000, 0.0020938100000000, -0.0040299700000000 ] - [ -0.0001074200000000, 0.0001030600000000, -0.0013442900000000 ] - [ 0.0038590300000000, 0.0009488300000000, 0.0003333500000000 ] - [ 0.0016969900000000, 0.0008409500000000, 0.0006980300000000 ] - [ 0.0008253900000000, -0.0006833700000000, 0.0005148900000000 ] - [ -0.0001770800000000, -0.0004854600000000, 0.0005048000000000 ] - [ -0.0001298200000000, 0.0012841100000000, 0.0002596500000000 ] - [ -0.0009983100000000, 0.0006892500000000, 0.0017622500000000 ] - [ 0.0048252600000000, 0.0003974200000000, -0.0022400000000000 ] - [ 0.0001180500000000, -0.0015347300000000, 0.0001833200000000 ] - [ -0.0029502600000000, 0.0014440800000000, 0.0004885700000000 ] - [ -0.0016008700000000, 0.0008896700000000, 0.0004365300000000 ] - [ -0.0008501000000000, -0.0005351500000000, 0.0003681700000000 ] - [ 0.0008448600000000, 0.0009087700000000, 0.0011363400000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005299300000000, 0.0020818500000000, 0.0018391200000000 ] - [ 0.0005177300000000, -0.0001525300000000, -0.0027546200000000 ] - [ -0.0048600000000000, 0.0039648500000000, 0.0013612800000000 ] - [ -0.0000649100000000, 0.0000907900000000, -0.0001530600000000 ] - [ 0.0226869100000000, -0.0000571800000000, 0.0007729100000000 ] - [ 0.0003011700000000, -0.0000595000000000, 0.0004421200000000 ] - [ 0.0000107600000000, 0.0001751300000000, 0.0002040700000000 ] - [ -0.0000540000000000, 0.0002110000000000, 0.0006208500000000 ] - [ -0.0006564000000000, 0.0001351500000000, 0.0003672900000000 ] - [ -0.0006582800000000, 0.0002135300000000, 0.0008878200000000 ] - [ -0.0024274900000000, 0.0000344200000000, 0.0002330600000000 ] - [ -0.0002366200000000, -0.0000489300000000, 0.0004459100000000 ] - [ -0.0002218600000000, 0.0012454300000000, 0.0004892500000000 ] - [ 0.0000067900000000, 0.0001896300000000, 0.0004383500000000 ] - [ 0.0003669500000000, 0.0001762300000000, -0.0004695700000000 ] - [ 0.0003672100000000, 0.0001776300000000, 0.0014665700000000 ] - [ 0.0013414600000000, 0.0006343700000000, -0.0006086400000000 ] - [ 0.0005079400000000, 0.0002747900000000, -0.0002182700000000 ] - [ 0.0003109500000000, -0.0002167000000000, -0.0003207900000000 ] - [ -0.0007050900000000, -0.0001221200000000, 0.0000094800000000 ] - [ 0.0001830600000000, 0.0002465400000000, 0.0006892900000000 ] - [ -0.0007508100000000, -0.0009575400000000, -0.0018403200000000 ] - [ -0.0043214800000000, -0.0028622500000000, -0.0026696300000000 ] - [ -0.0000397100000000, -0.0005235600000000, -0.0001711700000000 ] - [ -0.0011075500000000, -0.0000852200000000, -0.0005023800000000 ] - [ -0.0005102900000000, 0.0002299000000000, -0.0002120000000000 ] - [ -0.0003273900000000, -0.0002815300000000, -0.0002757700000000 ] - [ 0.0003623800000000, -0.0009314400000000, 0.0006259800000000 ] - [ -0.0000907300000000, -0.0002138700000000, -0.0021648000000000 ] - [ -0.0063933900000000, 0.0027095600000000, -0.0042560100000000 ] - [ 0.0023444900000000, -0.0020940200000000, 0.0005761500000000 ] - [ 0.0001050300000000, -0.0001033800000000, -0.0021177200000000 ] - [ -0.0016685500000000, 0.0003200600000000, 0.0006550300000000 ] - [ 0.0004967300000000, 0.0004236400000000, 0.0002854100000000 ] - [ 0.0013590900000000, -0.0005808800000000, 0.0004684600000000 ] - [ 0.0023730900000000, -0.0007892000000000, 0.0004751600000000 ] - [ 0.0001261400000000, 0.0012402400000000, 0.0007218600000000 ] - [ 0.0008597000000000, 0.0018113700000000, -0.0007105600000000 ] - [ -0.0046833000000000, -0.0028275300000000, 0.0030602500000000 ] - [ -0.0001149100000000, -0.0009964300000000, 0.0007987400000000 ] - [ 0.0007698300000000, -0.0001761700000000, 0.0004987800000000 ] - [ -0.0005890700000000, 0.0003764100000000, 0.0005419400000000 ] - [ -0.0013349400000000, -0.0007259200000000, 0.0006127100000000 ] - [ -0.0030507700000000, -0.0021566000000000, -0.0001425500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0022546400000000, 0.0013017100000000, 0.0021806700000000 ] - [ -0.0000172600000000, 0.0000099600000000, 0.0023574900000000 ] - [ -0.0018354400000000, 0.0010596900000000, -0.0027939600000000 ] - [ 0.0001366600000000, -0.0000789000000000, 0.0013700700000000 ] - [ -0.0004727000000000, 0.0002729100000000, -0.0258729700000000 ] - [ 0.0000528000000000, -0.0000304900000000, 0.0015156100000000 ] - [ -0.0002621000000000, 0.0002972600000000, 0.0007974800000000 ] - [ -0.0001643400000000, -0.0002412100000000, 0.0007953000000000 ] - [ -0.0003884900000000, 0.0000783600000000, 0.0007974800000000 ] - [ 0.0001267200000000, 0.0002629300000000, 0.0007953000000000 ] - [ -0.0002648400000000, 0.0001455800000000, -0.0012821700000000 ] - [ -0.0000500900000000, -0.0000368000000000, 0.0012260400000000 ] - [ -0.0002585000000000, 0.0001565700000000, -0.0012821700000000 ] - [ 0.0000068200000000, 0.0000617800000000, 0.0012260400000000 ] - [ 0.0009686800000000, -0.0005592700000000, 0.0031881800000000 ] - [ -0.0009749100000000, 0.0005628600000000, 0.0032295000000000 ] - [ 0.0009062800000000, -0.0020326900000000, -0.0008956000000000 ] - [ 0.0003080700000000, 0.0002833300000000, 0.0004782900000000 ] - [ 0.0003622600000000, -0.0002091500000000, 0.0000863400000000 ] - [ 0.0009609500000000, -0.0005548000000000, -0.0003468600000000 ] - [ 0.0000095300000000, 0.0002599400000000, 0.0008103500000000 ] - [ 0.0016255800000000, 0.0018840900000000, 0.0009154300000000 ] - [ 0.0022135000000000, 0.0002314900000000, -0.0008956000000000 ] - [ -0.0000913400000000, -0.0004084600000000, 0.0004782900000000 ] - [ -0.0007877600000000, 0.0004548100000000, -0.0015521900000000 ] - [ -0.0003224600000000, 0.0001861700000000, 0.0004186100000000 ] - [ -0.0002203500000000, -0.0001382200000000, 0.0008103500000000 ] - [ -0.0008188800000000, -0.0023498400000000, 0.0009154300000000 ] - [ 0.0003275800000000, -0.0001891300000000, -0.0038326800000000 ] - [ 0.0040430500000000, -0.0023342600000000, 0.0037260300000000 ] - [ -0.0015516100000000, 0.0008958200000000, 0.0004491300000000 ] - [ 0.0003193800000000, -0.0001843900000000, -0.0035431900000000 ] - [ 0.0009795100000000, 0.0035259200000000, 0.0053984600000000 ] - [ 0.0012534900000000, 0.0010778200000000, -0.0012255100000000 ] - [ 0.0013659400000000, -0.0007886300000000, -0.0007305000000000 ] - [ 0.0006735000000000, -0.0003888400000000, 0.0021021900000000 ] - [ -0.0004164500000000, 0.0012650200000000, -0.0009977000000000 ] - [ 0.0012749400000000, 0.0012612700000000, 0.0027461400000000 ] - [ -0.0025637800000000, -0.0026112400000000, 0.0053984600000000 ] - [ -0.0003066700000000, -0.0016244700000000, -0.0012255100000000 ] - [ -0.0006603000000000, 0.0003812200000000, 0.0013059000000000 ] - [ -0.0014737600000000, 0.0008508800000000, -0.0007903900000000 ] - [ -0.0013037700000000, -0.0002718500000000, -0.0009977000000000 ] - [ -0.0004548200000000, -0.0017347700000000, 0.0027461400000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0022668400000000, -0.0013087600000000, -0.0026094900000000 ] - [ 0.0000171400000000, -0.0000098900000000, -0.0027895300000000 ] - [ 0.0018571900000000, -0.0010722500000000, 0.0023524800000000 ] - [ -0.0001367000000000, 0.0000789300000000, -0.0018001200000000 ] - [ 0.0003379800000000, -0.0001951300000000, 0.0268043400000000 ] - [ 0.0001009800000000, -0.0000583000000000, -0.0006829700000000 ] - [ 0.0002653900000000, -0.0004775100000000, 0.0000368800000000 ] - [ 0.0001645400000000, 0.0000623700000000, 0.0000348900000000 ] - [ 0.0005462300000000, 0.0000089200000000, 0.0000368800000000 ] - [ 0.0000282600000000, -0.0001736800000000, 0.0000348900000000 ] - [ 0.0001030800000000, -0.0002345800000000, 0.0021139900000000 ] - [ -0.0001058400000000, -0.0000518900000000, -0.0003931800000000 ] - [ 0.0002546900000000, 0.0000280200000000, 0.0021139900000000 ] - [ -0.0000079800000000, 0.0001176100000000, -0.0003931800000000 ] - [ -0.0011345700000000, 0.0006550400000000, -0.0023955800000000 ] - [ 0.0008078600000000, -0.0004664200000000, -0.0023541400000000 ] - [ -0.0000963600000000, 0.0024981800000000, 0.0003850000000000 ] - [ 0.0005021000000000, 0.0001855200000000, -0.0010011600000000 ] - [ 0.0004473000000000, -0.0002582500000000, -0.0006067000000000 ] - [ -0.0001440100000000, 0.0000831400000000, -0.0001778900000000 ] - [ -0.0000092000000000, 0.0006751900000000, -0.0013325300000000 ] - [ -0.0016101500000000, -0.0009355500000000, -0.0014345600000000 ] - [ -0.0022116700000000, -0.0011656400000000, 0.0003850000000000 ] - [ 0.0000903900000000, -0.0005275900000000, -0.0010011600000000 ] - [ -0.0000200200000000, 0.0000115600000000, 0.0010373300000000 ] - [ -0.0004875200000000, 0.0002814700000000, -0.0009415600000000 ] - [ -0.0005893300000000, -0.0003296300000000, -0.0013325300000000 ] - [ 0.0000051400000000, 0.0018622000000000, -0.0014345600000000 ] - [ -0.0003298400000000, 0.0001904300000000, 0.0003974900000000 ] - [ -0.0038557000000000, 0.0022260900000000, -0.0070001900000000 ] - [ 0.0015321300000000, -0.0008845700000000, -0.0039096700000000 ] - [ -0.0003164400000000, 0.0001827000000000, 0.0001031300000000 ] - [ 0.0012318400000000, -0.0024451300000000, -0.0045759000000000 ] - [ 0.0009492700000000, 0.0001965900000000, 0.0022040200000000 ] - [ 0.0008367000000000, -0.0004830700000000, 0.0017079500000000 ] - [ 0.0015301700000000, -0.0008834500000000, -0.0011220100000000 ] - [ 0.0004184800000000, 0.0012818800000000, 0.0019742900000000 ] - [ -0.0013272000000000, 0.0012756200000000, -0.0017326100000000 ] - [ 0.0027334700000000, 0.0001557600000000, -0.0045759000000000 ] - [ 0.0003043800000000, -0.0009203900000000, 0.0022040200000000 ] - [ -0.0015514100000000, 0.0008957100000000, -0.0003383600000000 ] - [ -0.0007284000000000, 0.0004205400000000, 0.0017672500000000 ] - [ -0.0009009000000000, -0.0010033600000000, 0.0019742900000000 ] - [ -0.0017683200000000, 0.0005115800000000, -0.0017326100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004661900000000, -0.0039621600000000, -0.0013294800000000 ] - [ -0.0000340500000000, -0.0000896700000000, -0.0004025700000000 ] - [ 0.0007982600000000, 0.0007857400000000, -0.0022125100000000 ] - [ -0.0000574100000000, 0.0000569000000000, -0.0001963800000000 ] - [ -0.0008603500000000, -0.0006794600000000, 0.0009172400000000 ] - [ -0.0000261500000000, -0.0000713800000000, 0.0003208100000000 ] - [ 0.0018301000000000, -0.0008859000000000, 0.0024348100000000 ] - [ 0.0001056400000000, -0.0001470600000000, 0.0002415000000000 ] - [ 0.0011836600000000, 0.0001579700000000, 0.0009655700000000 ] - [ 0.0001715300000000, 0.0000615300000000, 0.0003759000000000 ] - [ 0.0006239400000000, -0.0003705400000000, 0.0008034400000000 ] - [ 0.0000279200000000, -0.0000493200000000, 0.0003349300000000 ] - [ 0.0033540100000000, -0.0027875600000000, -0.0012768500000000 ] - [ -0.0000186000000000, 0.0000002100000000, 0.0004112100000000 ] - [ -0.0008386700000000, 0.0006025100000000, 0.0008323200000000 ] - [ -0.0001542000000000, 0.0003300900000000, 0.0002323800000000 ] - [ -0.0229120000000000, 0.0091505900000000, 0.0045641100000000 ] - [ 0.0003525600000000, 0.0002478000000000, -0.0003294100000000 ] - [ 0.0001738200000000, -0.0001128700000000, -0.0002885400000000 ] - [ 0.0001737000000000, -0.0003253900000000, -0.0001765400000000 ] - [ 0.0001386200000000, 0.0003436200000000, -0.0011939900000000 ] - [ -0.0000449500000000, 0.0002372200000000, 0.0002928100000000 ] - [ -0.0000422700000000, 0.0007920600000000, -0.0002713500000000 ] - [ 0.0000143300000000, -0.0004633100000000, -0.0003237800000000 ] - [ 0.0016642200000000, 0.0001888700000000, -0.0000456500000000 ] - [ -0.0003435400000000, 0.0002563000000000, -0.0002790800000000 ] - [ -0.0001922600000000, -0.0002691000000000, -0.0002707100000000 ] - [ -0.0001919300000000, -0.0002691300000000, -0.0002973100000000 ] - [ 0.0000129100000000, 0.0005015500000000, -0.0011862100000000 ] - [ 0.0000423700000000, 0.0007275400000000, -0.0014225300000000 ] - [ 0.0050458600000000, 0.0019525500000000, -0.0015529800000000 ] - [ -0.0000391300000000, -0.0000560500000000, -0.0015372400000000 ] - [ 0.0005467100000000, 0.0010741600000000, 0.0001778500000000 ] - [ 0.0010523700000000, 0.0006440000000000, 0.0006413900000000 ] - [ 0.0003942800000000, -0.0007980800000000, 0.0003164200000000 ] - [ -0.0003168900000000, -0.0006336400000000, 0.0004998100000000 ] - [ -0.0000179700000000, 0.0010970800000000, 0.0005130100000000 ] - [ -0.0000303100000000, 0.0004544300000000, 0.0003971700000000 ] - [ 0.0078878100000000, -0.0044109300000000, -0.0008588700000000 ] - [ 0.0000477600000000, -0.0011453900000000, 0.0005221300000000 ] - [ 0.0004632900000000, -0.0018497600000000, 0.0009155600000000 ] - [ -0.0010290200000000, 0.0006888500000000, 0.0006021900000000 ] - [ -0.0002319000000000, -0.0006874300000000, 0.0004358100000000 ] - [ 0.0017421200000000, -0.0002874400000000, -0.0022963900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004780900000000, 0.0039217000000000, 0.0008949700000000 ] - [ 0.0000329000000000, 0.0000894200000000, -0.0000280300000000 ] - [ -0.0007844000000000, -0.0007833500000000, 0.0018026900000000 ] - [ 0.0000611300000000, -0.0000579000000000, -0.0002366400000000 ] - [ 0.0010072000000000, 0.0006121400000000, -0.0000851600000000 ] - [ 0.0001788900000000, -0.0000171000000000, 0.0005143900000000 ] - [ -0.0018466000000000, 0.0007158600000000, -0.0016251900000000 ] - [ -0.0001005200000000, -0.0000333200000000, 0.0005912700000000 ] - [ -0.0010313900000000, -0.0000743400000000, -0.0001396400000000 ] - [ -0.0000173900000000, 0.0000262900000000, 0.0004604000000000 ] - [ -0.0007789500000000, 0.0002748000000000, 0.0000359600000000 ] - [ -0.0001826600000000, -0.0000405600000000, 0.0004995600000000 ] - [ -0.0033971100000000, 0.0030115400000000, 0.0021464600000000 ] - [ 0.0000188200000000, 0.0001783700000000, 0.0004232600000000 ] - [ 0.0006905600000000, -0.0005064500000000, 0.0000081700000000 ] - [ 0.0000004100000000, -0.0002378100000000, 0.0006009400000000 ] - [ 0.0238585200000000, -0.0082925800000000, -0.0049796000000000 ] - [ 0.0004587400000000, 0.0002215000000000, -0.0001938800000000 ] - [ 0.0006375200000000, -0.0003582500000000, -0.0002300400000000 ] - [ 0.0006374400000000, -0.0001480700000000, -0.0003499900000000 ] - [ -0.0001410800000000, 0.0005953600000000, 0.0006674500000000 ] - [ 0.0000414500000000, 0.0007004200000000, -0.0008136900000000 ] - [ 0.0000397300000000, -0.0017346200000000, -0.0002503000000000 ] - [ -0.0000150200000000, -0.0004745200000000, -0.0001997900000000 ] - [ -0.0024693100000000, 0.0002815200000000, -0.0004752900000000 ] - [ -0.0004679200000000, 0.0002124800000000, -0.0002447100000000 ] - [ -0.0006206500000000, -0.0001986000000000, -0.0002528900000000 ] - [ -0.0006203600000000, -0.0001986600000000, -0.0002243400000000 ] - [ -0.0000126600000000, -0.0004995500000000, -0.0022676300000000 ] - [ -0.0000420600000000, -0.0007277600000000, -0.0020336100000000 ] - [ -0.0053556400000000, -0.0021479300000000, -0.0019337900000000 ] - [ 0.0000376100000000, 0.0000556700000000, -0.0019171300000000 ] - [ 0.0016409800000000, 0.0001812400000000, 0.0008052000000000 ] - [ 0.0011396700000000, 0.0006207000000000, 0.0003427900000000 ] - [ 0.0017920800000000, -0.0004658100000000, 0.0006723600000000 ] - [ 0.0025086500000000, -0.0006329000000000, 0.0004733800000000 ] - [ 0.0000151900000000, 0.0014319300000000, 0.0004721500000000 ] - [ 0.0000277800000000, 0.0020820100000000, 0.0005807200000000 ] - [ -0.0076675400000000, 0.0016594600000000, 0.0017582900000000 ] - [ -0.0000454600000000, -0.0013856900000000, 0.0004615600000000 ] - [ -0.0026548800000000, 0.0031326200000000, 0.0000583500000000 ] - [ -0.0011622100000000, 0.0005783600000000, 0.0003828100000000 ] - [ -0.0019598700000000, -0.0005779200000000, 0.0005415300000000 ] - [ -0.0039296600000000, -0.0009896700000000, 0.0032866700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011205600000000, 0.0006469600000000, -0.0000596600000000 ] - [ 0.0000388700000000, 0.0000224400000000, 0.0005871400000000 ] - [ -0.0027812700000000, -0.0016057700000000, -0.0021769900000000 ] - [ 0.0003113400000000, 0.0001797500000000, 0.0011025900000000 ] - [ 0.0004281900000000, -0.0025989200000000, -0.0002304000000000 ] - [ 0.0000341600000000, 0.0000343400000000, 0.0011582700000000 ] - [ 0.0024628200000000, -0.0004836500000000, 0.0015899700000000 ] - [ -0.0009776000000000, 0.0004567300000000, 0.0014920500000000 ] - [ -0.0001939000000000, -0.0001119500000000, 0.0003377700000000 ] - [ 0.0001360200000000, 0.0000785300000000, 0.0007628400000000 ] - [ -0.0003168100000000, -0.0001829100000000, -0.0008805200000000 ] - [ -0.0000278900000000, -0.0000161000000000, 0.0010984500000000 ] - [ -0.0020366400000000, 0.0016702900000000, -0.0002304000000000 ] - [ 0.0000468200000000, 0.0000124100000000, 0.0011582700000000 ] - [ 0.0008125500000000, 0.0023746900000000, 0.0015899700000000 ] - [ -0.0000932600000000, -0.0010749900000000, 0.0014920500000000 ] - [ 0.0052806900000000, 0.0030488000000000, -0.0221791600000000 ] - [ 0.0003382300000000, 0.0001952700000000, 0.0005518900000000 ] - [ 0.0004916500000000, -0.0008198300000000, 0.0003964000000000 ] - [ 0.0003768100000000, 0.0008279000000000, 0.0003950000000000 ] - [ -0.0004641700000000, 0.0008357000000000, 0.0003964000000000 ] - [ 0.0009053900000000, -0.0000876200000000, 0.0003950000000000 ] - [ -0.0002266100000000, -0.0005872500000000, -0.0011729800000000 ] - [ -0.0000450000000000, -0.0004227800000000, 0.0003309300000000 ] - [ -0.0006218800000000, 0.0000973800000000, -0.0011729800000000 ] - [ -0.0003886300000000, 0.0001724200000000, 0.0003309300000000 ] - [ -0.0003692200000000, -0.0002131700000000, -0.0000850500000000 ] - [ -0.0003967800000000, -0.0002290800000000, -0.0000885700000000 ] - [ -0.0000118300000000, -0.0000068300000000, -0.0026735300000000 ] - [ -0.0001685100000000, -0.0000972900000000, -0.0017964300000000 ] - [ 0.0002810600000000, 0.0001622700000000, 0.0024213900000000 ] - [ 0.0001672000000000, 0.0000965300000000, -0.0034069500000000 ] - [ 0.0009547800000000, 0.0005512400000000, 0.0024602700000000 ] - [ 0.0012260200000000, 0.0007078500000000, -0.0006367200000000 ] - [ 0.0011519400000000, -0.0008299600000000, -0.0005062200000000 ] - [ 0.0014525300000000, -0.0005102100000000, 0.0009998800000000 ] - [ -0.0001427900000000, 0.0014125900000000, -0.0005062200000000 ] - [ 0.0002844100000000, 0.0015130300000000, 0.0009998800000000 ] - [ -0.0021492900000000, -0.0000476700000000, 0.0029141100000000 ] - [ -0.0001694700000000, -0.0012553600000000, -0.0008118600000000 ] - [ -0.0011159200000000, -0.0018375000000000, 0.0029141100000000 ] - [ -0.0011719000000000, 0.0004809200000000, -0.0008118600000000 ] - [ -0.0018528900000000, -0.0010697600000000, -0.0024168500000000 ] - [ -0.0025797900000000, -0.0014894400000000, 0.0139677900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0011053300000000, -0.0006381600000000, -0.0003595300000000 ] - [ -0.0000385400000000, -0.0000222500000000, -0.0010197800000000 ] - [ 0.0027626000000000, 0.0015949900000000, 0.0017142800000000 ] - [ -0.0003135500000000, -0.0001810300000000, -0.0015282600000000 ] - [ -0.0002760000000000, 0.0025072800000000, 0.0010499000000000 ] - [ 0.0001198200000000, -0.0001239500000000, -0.0003213700000000 ] - [ -0.0024891300000000, 0.0003135200000000, -0.0007603400000000 ] - [ 0.0009654300000000, -0.0006254800000000, -0.0006509200000000 ] - [ 0.0003476500000000, 0.0002007200000000, 0.0005065900000000 ] - [ 0.0000178900000000, 0.0000103300000000, 0.0000699200000000 ] - [ 0.0001628400000000, 0.0000940200000000, 0.0017086300000000 ] - [ -0.0001264600000000, -0.0000730100000000, -0.0002619300000000 ] - [ 0.0020333700000000, -0.0014926600000000, 0.0010499000000000 ] - [ -0.0000474400000000, 0.0001657400000000, -0.0003213700000000 ] - [ -0.0009730500000000, -0.0023124100000000, -0.0007603400000000 ] - [ -0.0000589600000000, 0.0011488200000000, -0.0006509200000000 ] - [ -0.0042655600000000, -0.0024627200000000, 0.0209714600000000 ] - [ 0.0004725000000000, 0.0002728000000000, -0.0010698900000000 ] - [ 0.0003168700000000, 0.0003583800000000, -0.0009151500000000 ] - [ 0.0004340400000000, -0.0012873100000000, -0.0009162700000000 ] - [ 0.0004688000000000, 0.0000952300000000, -0.0009151500000000 ] - [ -0.0008978200000000, 0.0010195400000000, -0.0009162700000000 ] - [ 0.0002238600000000, -0.0003498300000000, 0.0006492200000000 ] - [ 0.0000444300000000, -0.0005129400000000, -0.0008497100000000 ] - [ -0.0001910300000000, 0.0003687800000000, 0.0006492200000000 ] - [ -0.0004220100000000, 0.0002949400000000, -0.0008497100000000 ] - [ -0.0004411300000000, -0.0002546900000000, -0.0004336600000000 ] - [ -0.0004135800000000, -0.0002387800000000, -0.0004368700000000 ] - [ 0.0000114900000000, 0.0000066300000000, -0.0007855000000000 ] - [ 0.0001701700000000, 0.0000982500000000, -0.0016323100000000 ] - [ -0.0002763000000000, -0.0001595200000000, -0.0058525600000000 ] - [ -0.0001647300000000, -0.0000951100000000, -0.0000466100000000 ] - [ 0.0012419000000000, 0.0007170100000000, -0.0014846000000000 ] - [ 0.0009785800000000, 0.0005649900000000, 0.0016125300000000 ] - [ 0.0010465500000000, -0.0004384400000000, 0.0014800000000000 ] - [ 0.0007505900000000, -0.0007618400000000, -0.0000084600000000 ] - [ 0.0001435700000000, 0.0011255600000000, 0.0014800000000000 ] - [ -0.0002844700000000, 0.0010309500000000, -0.0000084600000000 ] - [ 0.0021500800000000, -0.0025027800000000, -0.0019202300000000 ] - [ 0.0001679200000000, -0.0012871100000000, 0.0017866000000000 ] - [ -0.0010924300000000, 0.0031134100000000, -0.0019202300000000 ] - [ -0.0010307100000000, 0.0007889800000000, 0.0017866000000000 ] - [ -0.0003397200000000, -0.0001961400000000, 0.0034052200000000 ] - [ 0.0002169700000000, 0.0001252700000000, -0.0123236700000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0071654700000000, 0.0000071400000000, -0.0002213500000000 ] - [ 0.0011672800000000, 0.0000011400000000, -0.0002130000000000 ] - [ -0.0000405800000000, -0.0000004100000000, -0.0002154300000000 ] - [ -0.0006806000000000, -0.0000082300000000, -0.0002106900000000 ] - [ 0.0001661100000000, 0.0001708700000000, 0.0007476900000000 ] - [ 0.0064670800000000, -0.0027532900000000, 0.0042712300000000 ] - [ 0.0012715900000000, -0.0000962700000000, 0.0004170800000000 ] - [ 0.0000728900000000, -0.0000886600000000, 0.0004180100000000 ] - [ -0.0022682100000000, -0.0020534800000000, -0.0011297500000000 ] - [ -0.0000289800000000, -0.0000590600000000, 0.0007360800000000 ] - [ 0.0000178600000000, -0.0002587000000000, 0.0000901200000000 ] - [ 0.0064775500000000, 0.0027809900000000, -0.0036276100000000 ] - [ 0.0004639900000000, 0.0000882700000000, 0.0004186100000000 ] - [ 0.0016801200000000, 0.0001126900000000, 0.0004355900000000 ] - [ -0.0024421100000000, 0.0021344500000000, 0.0019542600000000 ] - [ -0.0001824600000000, 0.0001471300000000, 0.0001003600000000 ] - [ 0.0004162600000000, 0.0007349300000000, -0.0002729100000000 ] - [ 0.0004485100000000, 0.0009626300000000, -0.0004297900000000 ] - [ 0.0057680100000000, -0.0023796800000000, 0.0000284900000000 ] - [ 0.0003673000000000, -0.0001781900000000, -0.0000940900000000 ] - [ 0.0016503400000000, 0.0004629900000000, -0.0002646900000000 ] - [ 0.0000585900000000, 0.0004687600000000, -0.0002596500000000 ] - [ -0.0008543800000000, -0.0004674200000000, -0.0002633100000000 ] - [ -0.0012184500000000, -0.0004694000000000, -0.0002575900000000 ] - [ -0.0003905000000000, -0.0002664600000000, -0.0002493700000000 ] - [ -0.0003640200000000, -0.0004930000000000, -0.0000907000000000 ] - [ 0.0046332200000000, 0.0017205000000000, -0.0005293100000000 ] - [ -0.0004442400000000, -0.0002902200000000, -0.0004259100000000 ] - [ -0.0357964900000000, 0.0000732300000000, -0.0015627900000000 ] - [ -0.0002888100000000, -0.0000000700000000, -0.0017309900000000 ] - [ 0.0015356500000000, 0.0000042200000000, -0.0017204200000000 ] - [ 0.0015354900000000, 0.0000007700000000, -0.0017293400000000 ] - [ 0.0017218900000000, 0.0024478300000000, -0.0063703500000000 ] - [ 0.0009814000000000, 0.0019950800000000, 0.0026654300000000 ] - [ 0.0006504900000000, 0.0043880000000000, 0.0009826100000000 ] - [ 0.0010990400000000, -0.0004489800000000, 0.0004512600000000 ] - [ 0.0082475000000000, 0.0012735000000000, 0.0004849300000000 ] - [ 0.0003208200000000, 0.0012684200000000, 0.0004893200000000 ] - [ -0.0025352700000000, -0.0012904400000000, 0.0004707400000000 ] - [ -0.0024805300000000, -0.0012657600000000, 0.0004906100000000 ] - [ -0.0005155500000000, -0.0011762600000000, 0.0073834100000000 ] - [ -0.0012171100000000, -0.0007329500000000, -0.0016923500000000 ] - [ -0.0015396700000000, -0.0056486700000000, -0.0000011100000000 ] - [ -0.0010964700000000, -0.0008179300000000, 0.0005266700000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0306307500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050547100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028777100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035186700000000 ] - [ 0.0005125900000000, -0.0002959400000000, -0.0017020400000000 ] - [ 0.0025992400000000, -0.0015006700000000, 0.0056891100000000 ] - [ 0.0000000000000000, 0.0025745200000000, 0.0026117700000000 ] - [ 0.0000000000000000, -0.0005349400000000, -0.0014126700000000 ] - [ -0.0022296000000000, -0.0012872600000000, 0.0026117700000000 ] - [ 0.0004632700000000, 0.0002674700000000, -0.0014126700000000 ] - [ -0.0005125900000000, -0.0002959400000000, -0.0017020400000000 ] - [ -0.0025992400000000, -0.0015006700000000, 0.0056891100000000 ] - [ 0.0000000000000000, 0.0005918900000000, -0.0017020400000000 ] - [ 0.0000000000000000, 0.0030013400000000, 0.0056891100000000 ] - [ 0.0022296000000000, -0.0012872600000000, 0.0026117700000000 ] - [ -0.0004632700000000, 0.0002674700000000, -0.0014126700000000 ] - [ 0.0009469900000000, 0.0005467400000000, -0.0011969100000000 ] - [ 0.0007102900000000, 0.0004100800000000, -0.0003398900000000 ] - [ 0.0005970500000000, -0.0003447100000000, 0.0038868700000000 ] - [ 0.0005937300000000, -0.0003427900000000, -0.0019366100000000 ] - [ 0.0000000000000000, 0.0006894200000000, 0.0038868700000000 ] - [ 0.0000000000000000, 0.0006855800000000, -0.0019366100000000 ] - [ 0.0000000000000000, -0.0010934900000000, -0.0011969100000000 ] - [ 0.0000000000000000, -0.0008201700000000, -0.0003398900000000 ] - [ -0.0009469900000000, 0.0005467400000000, -0.0011969100000000 ] - [ -0.0007102900000000, 0.0004100800000000, -0.0003398900000000 ] - [ -0.0005970500000000, -0.0003447100000000, 0.0038868700000000 ] - [ -0.0005937300000000, -0.0003427900000000, -0.0019366100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0813939400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028706600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002372600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002526600000000 ] - [ -0.0085368000000000, -0.0049287200000000, 0.0080400100000000 ] - [ 0.0031937700000000, 0.0018439200000000, 0.0054545400000000 ] - [ 0.0019085800000000, -0.0011019200000000, -0.0052762500000000 ] - [ 0.0008742600000000, -0.0005047600000000, 0.0034541800000000 ] - [ 0.0000000000000000, 0.0022038400000000, -0.0052762500000000 ] - [ 0.0000000000000000, 0.0010095100000000, 0.0034541800000000 ] - [ 0.0000000000000000, 0.0098574400000000, 0.0080400100000000 ] - [ 0.0000000000000000, -0.0036878400000000, 0.0054545400000000 ] - [ 0.0085368000000000, -0.0049287200000000, 0.0080400100000000 ] - [ -0.0031937700000000, 0.0018439200000000, 0.0054545400000000 ] - [ -0.0019085800000000, -0.0011019200000000, -0.0052762500000000 ] - [ -0.0008742600000000, -0.0005047600000000, 0.0034541800000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0290894000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046232500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024366400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039567900000000 ] - [ -0.0003544400000000, 0.0002046400000000, 0.0025269700000000 ] - [ -0.0026386000000000, 0.0015234000000000, -0.0050348900000000 ] - [ 0.0000000000000000, -0.0027421000000000, -0.0017466800000000 ] - [ 0.0000000000000000, 0.0003596300000000, 0.0022382900000000 ] - [ 0.0023747300000000, 0.0013710500000000, -0.0017466800000000 ] - [ -0.0003114500000000, -0.0001798200000000, 0.0022382900000000 ] - [ 0.0003544400000000, 0.0002046400000000, 0.0025269700000000 ] - [ 0.0026386000000000, 0.0015234000000000, -0.0050348900000000 ] - [ 0.0000000000000000, -0.0004092700000000, 0.0025269700000000 ] - [ 0.0000000000000000, -0.0030467900000000, -0.0050348900000000 ] - [ -0.0023747300000000, 0.0013710500000000, -0.0017466800000000 ] - [ 0.0003114500000000, -0.0001798200000000, 0.0022382900000000 ] - [ -0.0001319800000000, -0.0000762000000000, 0.0006810500000000 ] - [ 0.0001011300000000, 0.0000583900000000, -0.0001840100000000 ] - [ 0.0002182100000000, -0.0001259800000000, -0.0043969300000000 ] - [ 0.0002152700000000, -0.0001242900000000, 0.0014149900000000 ] - [ 0.0000000000000000, 0.0002519700000000, -0.0043969300000000 ] - [ 0.0000000000000000, 0.0002485800000000, 0.0014149900000000 ] - [ 0.0000000000000000, 0.0001524000000000, 0.0006810500000000 ] - [ 0.0000000000000000, -0.0001167800000000, -0.0001840100000000 ] - [ 0.0001319800000000, -0.0000762000000000, 0.0006810500000000 ] - [ -0.0001011300000000, 0.0000583900000000, -0.0001840100000000 ] - [ -0.0002182100000000, -0.0001259800000000, -0.0043969300000000 ] - [ -0.0002152700000000, -0.0001242900000000, 0.0014149900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0762623200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062920800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036783500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036679800000000 ] - [ 0.0106189200000000, 0.0061308400000000, -0.0070067200000000 ] - [ -0.0010145000000000, -0.0005857200000000, -0.0044871700000000 ] - [ 0.0002712800000000, -0.0001566300000000, 0.0062528400000000 ] - [ 0.0013285700000000, -0.0007670500000000, -0.0024702800000000 ] - [ 0.0000000000000000, 0.0003132500000000, 0.0062528400000000 ] - [ 0.0000000000000000, 0.0015341000000000, -0.0024702800000000 ] - [ 0.0000000000000000, -0.0122616700000000, -0.0070067200000000 ] - [ 0.0000000000000000, 0.0011714400000000, -0.0044871700000000 ] - [ -0.0106189200000000, 0.0061308400000000, -0.0070067200000000 ] - [ 0.0010145000000000, -0.0005857200000000, -0.0044871700000000 ] - [ -0.0002712800000000, -0.0001566300000000, 0.0062528400000000 ] - [ -0.0013285700000000, -0.0007670500000000, -0.0024702800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0225667300000000, 0.0091177700000000, -0.0063522600000000 ] - [ 0.0001367200000000, 0.0000166000000000, -0.0004993300000000 ] - [ 0.0004991800000000, 0.0018831700000000, 0.0000260800000000 ] - [ 0.0002125700000000, 0.0008676200000000, -0.0000282900000000 ] - [ 0.0028369100000000, 0.0004120600000000, 0.0002839000000000 ] - [ 0.0006780800000000, -0.0000333300000000, 0.0005688400000000 ] - [ 0.0013881900000000, 0.0017658400000000, 0.0010402200000000 ] - [ 0.0001594200000000, 0.0000543000000000, 0.0002002800000000 ] - [ -0.0011951300000000, -0.0001125800000000, -0.0000093200000000 ] - [ -0.0001884300000000, 0.0000946900000000, 0.0006797600000000 ] - [ -0.0019386400000000, -0.0008621700000000, -0.0000324300000000 ] - [ -0.0005842400000000, -0.0003022100000000, 0.0007908200000000 ] - [ 0.0055091100000000, -0.0011834500000000, 0.0030305000000000 ] - [ 0.0003075400000000, 0.0004682800000000, 0.0008747800000000 ] - [ 0.0018656100000000, 0.0011491000000000, -0.0002421900000000 ] - [ 0.0001644400000000, 0.0002797700000000, 0.0006180300000000 ] - [ -0.0001410800000000, 0.0006882800000000, -0.0004035700000000 ] - [ 0.0003607600000000, 0.0002455500000000, -0.0001341700000000 ] - [ -0.0010085900000000, -0.0002176200000000, 0.0000997700000000 ] - [ -0.0002918700000000, -0.0004593100000000, -0.0002061800000000 ] - [ -0.0000161300000000, -0.0003398500000000, -0.0001898100000000 ] - [ -0.0000679600000000, 0.0002703700000000, -0.0000612200000000 ] - [ 0.0091684600000000, -0.0024467100000000, -0.0023200000000000 ] - [ -0.0000963200000000, -0.0004285100000000, -0.0003552400000000 ] - [ 0.0011489900000000, -0.0003472000000000, -0.0002411200000000 ] - [ -0.0003377400000000, 0.0001233200000000, -0.0001867600000000 ] - [ 0.0024342800000000, 0.0001171000000000, 0.0011324800000000 ] - [ 0.0004570500000000, -0.0002886400000000, 0.0005007000000000 ] - [ 0.0005914700000000, 0.0018149500000000, -0.0113357900000000 ] - [ -0.0001236100000000, 0.0013638600000000, 0.0003783600000000 ] - [ -0.0004482900000000, -0.0050045200000000, -0.0009096000000000 ] - [ 0.0000017200000000, -0.0001843000000000, -0.0019540400000000 ] - [ -0.0635170800000000, -0.0124277600000000, 0.0090669300000000 ] - [ 0.0006308700000000, 0.0005699000000000, 0.0003319500000000 ] - [ -0.0004541700000000, 0.0001271600000000, 0.0003403800000000 ] - [ -0.0004542400000000, -0.0008995300000000, -0.0002935000000000 ] - [ 0.0014270700000000, -0.0001759300000000, 0.0024917400000000 ] - [ 0.0005384900000000, -0.0006822600000000, -0.0028869600000000 ] - [ 0.0019716700000000, 0.0095120000000000, 0.0023330500000000 ] - [ -0.0000405200000000, -0.0011185200000000, 0.0002022900000000 ] - [ 0.0172240000000000, -0.0007251400000000, 0.0023773700000000 ] - [ -0.0008496100000000, 0.0006509200000000, 0.0002264600000000 ] - [ -0.0002631900000000, -0.0016770000000000, -0.0000072000000000 ] - [ -0.0002624600000000, -0.0016760400000000, 0.0010543300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0214783600000000, -0.0084027000000000, 0.0054575300000000 ] - [ -0.0001361600000000, -0.0000152800000000, 0.0000718200000000 ] - [ -0.0004996600000000, -0.0018949500000000, -0.0004600800000000 ] - [ -0.0002103900000000, -0.0008697600000000, -0.0004010500000000 ] - [ -0.0026907300000000, -0.0005142700000000, 0.0005362600000000 ] - [ -0.0005220300000000, -0.0000537300000000, 0.0002676000000000 ] - [ -0.0013128400000000, -0.0019864100000000, -0.0002462500000000 ] - [ -0.0001582700000000, -0.0002316300000000, 0.0006367700000000 ] - [ 0.0013524000000000, 0.0001899800000000, 0.0008495100000000 ] - [ 0.0003436400000000, -0.0000085300000000, 0.0001546000000000 ] - [ 0.0017810500000000, 0.0007581700000000, 0.0008586400000000 ] - [ 0.0004270800000000, 0.0002108400000000, 0.0000483800000000 ] - [ -0.0053462100000000, 0.0012645500000000, -0.0020145500000000 ] - [ -0.0003045000000000, -0.0002883300000000, -0.0000373900000000 ] - [ -0.0020280400000000, -0.0010524100000000, 0.0010733400000000 ] - [ -0.0003191700000000, -0.0001926800000000, 0.0002187800000000 ] - [ 0.0009549200000000, -0.0002037000000000, -0.0001248600000000 ] - [ 0.0004499000000000, 0.0002234100000000, -0.0003890200000000 ] - [ 0.0018178800000000, -0.0002476600000000, -0.0006094400000000 ] - [ 0.0011067200000000, -0.0000066700000000, -0.0003187700000000 ] - [ 0.0000156700000000, 0.0012731800000000, -0.0003302200000000 ] - [ 0.0000697900000000, 0.0006665200000000, -0.0004601000000000 ] - [ -0.0097448400000000, 0.0016865400000000, 0.0019500100000000 ] - [ 0.0000937900000000, -0.0005070400000000, -0.0001670600000000 ] - [ -0.0019708900000000, 0.0007659800000000, -0.0002732300000000 ] - [ -0.0004725900000000, 0.0003425100000000, -0.0003357100000000 ] - [ -0.0032383100000000, -0.0005852700000000, -0.0016699000000000 ] - [ -0.0012717400000000, -0.0001794300000000, -0.0010200700000000 ] - [ -0.0006140800000000, -0.0018091400000000, 0.0078261800000000 ] - [ 0.0001130200000000, -0.0013642600000000, -0.0038263800000000 ] - [ 0.0004402900000000, 0.0050322000000000, -0.0025401100000000 ] - [ -0.0000013400000000, 0.0001848600000000, -0.0014966500000000 ] - [ 0.0648672900000000, 0.0129096000000000, -0.0078651600000000 ] - [ 0.0015643200000000, 0.0006965900000000, 0.0006479600000000 ] - [ 0.0026451500000000, -0.0013806500000000, 0.0006431200000000 ] - [ 0.0026418400000000, -0.0003572200000000, 0.0012633100000000 ] - [ -0.0014177000000000, 0.0027147100000000, -0.0015264800000000 ] - [ -0.0005324600000000, 0.0032287700000000, 0.0038930600000000 ] - [ -0.0019692600000000, -0.0119770300000000, -0.0013361400000000 ] - [ 0.0000401100000000, -0.0014171300000000, 0.0007758100000000 ] - [ -0.0192646400000000, 0.0019732500000000, -0.0013892700000000 ] - [ -0.0013468200000000, 0.0006160900000000, 0.0007520000000000 ] - [ -0.0019389200000000, 0.0004026800000000, 0.0009875300000000 ] - [ -0.0019348800000000, 0.0004054700000000, -0.0000743300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0058547800000000, -0.0033802600000000, 0.0104724600000000 ] - [ -0.0000901500000000, -0.0000520500000000, -0.0032178200000000 ] - [ 0.0005277400000000, 0.0003046900000000, 0.0005967600000000 ] - [ 0.0004578800000000, 0.0002643600000000, -0.0024226800000000 ] - [ -0.0000854600000000, 0.0030248400000000, 0.0054848000000000 ] - [ 0.0002832600000000, 0.0004272600000000, -0.0012969400000000 ] - [ 0.0006088400000000, -0.0011839500000000, 0.0026377000000000 ] - [ -0.0001101200000000, 0.0001166200000000, -0.0010678200000000 ] - [ 0.0000922800000000, 0.0000532800000000, 0.0020243800000000 ] - [ 0.0000996900000000, 0.0000575600000000, -0.0008018900000000 ] - [ -0.0000728200000000, -0.0000420400000000, 0.0012417300000000 ] - [ -0.0000256400000000, -0.0000148000000000, -0.0008614700000000 ] - [ 0.0025768600000000, -0.0015864300000000, 0.0054848000000000 ] - [ 0.0005116400000000, 0.0000316800000000, -0.0012969400000000 ] - [ -0.0007209100000000, 0.0011192400000000, 0.0026377000000000 ] - [ 0.0000459300000000, -0.0001536800000000, -0.0010678200000000 ] - [ 0.0000877900000000, 0.0000506900000000, 0.0017127200000000 ] - [ 0.0005532000000000, 0.0003193900000000, -0.0013858500000000 ] - [ 0.0004171000000000, -0.0001188700000000, 0.0002403600000000 ] - [ 0.0002258700000000, -0.0003587200000000, -0.0012514800000000 ] - [ 0.0001056100000000, 0.0004206500000000, 0.0002403600000000 ] - [ -0.0001977200000000, 0.0003749700000000, -0.0012514800000000 ] - [ -0.0017325300000000, 0.0000396300000000, 0.0021531100000000 ] - [ -0.0000795500000000, -0.0005470200000000, -0.0015596900000000 ] - [ -0.0008319400000000, -0.0015202300000000, 0.0021531100000000 ] - [ -0.0005135100000000, 0.0002046100000000, -0.0015596900000000 ] - [ 0.0022970600000000, 0.0013262100000000, 0.0125359200000000 ] - [ -0.0003496600000000, -0.0002018800000000, -0.0031835400000000 ] - [ -0.0068397700000000, -0.0039489400000000, 0.0057807600000000 ] - [ 0.0021894100000000, 0.0012640600000000, 0.0032631600000000 ] - [ 0.0004891500000000, 0.0002824100000000, -0.0074822700000000 ] - [ -0.0000379900000000, -0.0000219300000000, 0.0012423900000000 ] - [ 0.0094988300000000, 0.0054841500000000, -0.0433184900000000 ] - [ 0.0009484600000000, 0.0005475900000000, 0.0040375600000000 ] - [ 0.0003283300000000, 0.0028193800000000, 0.0024353200000000 ] - [ 0.0009541700000000, -0.0030545300000000, 0.0024338600000000 ] - [ 0.0026058300000000, -0.0011253500000000, 0.0024353200000000 ] - [ -0.0021682200000000, 0.0023536000000000, 0.0024338600000000 ] - [ -0.0000516200000000, -0.0034361600000000, -0.0052455300000000 ] - [ -0.0000235900000000, -0.0009583500000000, 0.0028545700000000 ] - [ -0.0030016100000000, 0.0016733700000000, -0.0052455300000000 ] - [ -0.0008417500000000, 0.0004587500000000, 0.0028545700000000 ] - [ -0.0016681600000000, -0.0009631100000000, 0.0020687500000000 ] - [ -0.0006074000000000, -0.0003506800000000, 0.0020609200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0059512400000000, 0.0034359500000000, -0.0108656400000000 ] - [ 0.0000871200000000, 0.0000503000000000, 0.0027866400000000 ] - [ -0.0005288100000000, -0.0003053100000000, -0.0010210800000000 ] - [ -0.0004631700000000, -0.0002674100000000, 0.0019882900000000 ] - [ 0.0002361300000000, -0.0029097900000000, -0.0044877500000000 ] - [ -0.0001298500000000, -0.0005213900000000, 0.0021337100000000 ] - [ -0.0005860000000000, 0.0009813900000000, -0.0018400500000000 ] - [ 0.0001081700000000, -0.0002918000000000, 0.0019044700000000 ] - [ 0.0000635400000000, 0.0000366900000000, -0.0011993200000000 ] - [ 0.0000537500000000, 0.0000310300000000, 0.0016371700000000 ] - [ -0.0000829700000000, -0.0000479000000000, -0.0004006200000000 ] - [ -0.0001306100000000, -0.0000754100000000, 0.0016976100000000 ] - [ -0.0024018900000000, 0.0016593900000000, -0.0044877500000000 ] - [ -0.0005164600000000, 0.0001482400000000, 0.0021337100000000 ] - [ 0.0005569100000000, -0.0009981800000000, -0.0018400500000000 ] - [ -0.0001986200000000, 0.0002395800000000, 0.0019044700000000 ] - [ 0.0007167100000000, 0.0004137900000000, -0.0022306600000000 ] - [ 0.0002559500000000, 0.0001477700000000, 0.0008648800000000 ] - [ 0.0003919200000000, -0.0003471000000000, -0.0007663300000000 ] - [ 0.0005836400000000, -0.0001069800000000, 0.0007359000000000 ] - [ -0.0001046400000000, 0.0005129600000000, -0.0007663300000000 ] - [ 0.0001991700000000, 0.0005589400000000, 0.0007359000000000 ] - [ 0.0017409000000000, -0.0009778900000000, -0.0026801400000000 ] - [ 0.0000796000000000, -0.0003874200000000, 0.0010402200000000 ] - [ 0.0000235700000000, 0.0019966100000000, -0.0026801400000000 ] - [ -0.0002957100000000, 0.0002626500000000, 0.0010402200000000 ] - [ -0.0032910800000000, -0.0019001100000000, -0.0137544700000000 ] - [ -0.0004573900000000, -0.0002640700000000, 0.0026402400000000 ] - [ 0.0069140200000000, 0.0039918100000000, -0.0092737400000000 ] - [ -0.0021687600000000, -0.0012521300000000, -0.0066857700000000 ] - [ -0.0004943300000000, -0.0002854000000000, 0.0040368700000000 ] - [ 0.0000376700000000, 0.0000217500000000, -0.0046867000000000 ] - [ -0.0074241000000000, -0.0042863100000000, 0.0447632400000000 ] - [ 0.0012588100000000, 0.0007267700000000, -0.0030555900000000 ] - [ 0.0018801300000000, -0.0041072200000000, -0.0014600500000000 ] - [ 0.0012503400000000, 0.0017639000000000, -0.0014604500000000 ] - [ -0.0026168900000000, 0.0036818500000000, -0.0014600500000000 ] - [ 0.0021527500000000, 0.0002008700000000, -0.0014604500000000 ] - [ 0.0000455000000000, 0.0008638400000000, 0.0062253100000000 ] - [ 0.0000242400000000, -0.0015862400000000, -0.0018796100000000 ] - [ 0.0007708600000000, -0.0003925200000000, 0.0062253100000000 ] - [ -0.0013616000000000, 0.0008141100000000, -0.0018796100000000 ] - [ -0.0005344600000000, -0.0003085700000000, -0.0010823900000000 ] - [ -0.0015952900000000, -0.0009210400000000, -0.0010894400000000 ]