# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47fe2389-5cd8-45d8-880d-d30760ad1bcb/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 PNO / P3_2 (145) / materials id 38975](https://mdr.nims.go.jp/datasets/0fdcd303-509b-4c1a-8bc2-3c880423b182) ## 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: "P3_2" number: 145 Hall_symbol: "P 32"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.727080450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.363540230000000, 4.093771760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.243674460000000 ] # c points: - symbol: N # 1 coordinates: [ 0.052617830000000, 0.599729080000000, 0.777903120000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.547111250000000, 0.947382170000000, 0.111236450000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.400270920000000, 0.452888750000000, 0.444569790000000 ] mass: 14.006700 - symbol: O # 4 coordinates: [ 0.806187050000000, 0.047500790000000, 0.560732320000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.952499210000000, 0.758686250000000, 0.227398990000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.241313750000000, 0.193812950000000, 0.894065660000000 ] mass: 15.999400 - symbol: P # 7 coordinates: [ 0.653212510000000, 0.792158480000000, 0.328030560000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.207841520000000, 0.861054040000000, 0.994697230000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.138945960000000, 0.346787490000000, 0.661363890000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.211547066011961, 0.122136755630396, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.244273510744038, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190705965373754 ] # c*unit_cell: lattice: - [ 4.727080450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.363540230000000, 4.093771760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.243674460000000 ] # c points: - symbol: N # 1 coordinates: [ 0.052617830000000, 0.599729080000000, 0.777903120000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.547111250000000, 0.947382170000000, 0.111236450000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.400270920000000, 0.452888750000000, 0.444569790000000 ] mass: 14.006700 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.806187050000000, 0.047500790000000, 0.560732320000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.952499210000000, 0.758686250000000, 0.227398990000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.241313750000000, 0.193812950000000, 0.894065660000000 ] mass: 15.999400 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.653212510000000, 0.792158480000000, 0.328030560000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.207841520000000, 0.861054040000000, 0.994697230000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.138945960000000, 0.346787490000000, 0.661363890000000 ] mass: 30.973762 reduced_to: 9supercell: lattice: - [ 9.454160900000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.727080460000000, 8.187543520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.487348920000001 ] # c points: - symbol: N # 1 coordinates: [ 0.026308915000000, 0.299864540000000, 0.388951560000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.526308915000000, 0.299864540000000, 0.388951560000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.026308915000000, 0.799864540000000, 0.388951560000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.526308915000000, 0.799864540000000, 0.388951560000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.026308915000000, 0.299864540000000, 0.888951560000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.526308915000000, 0.299864540000000, 0.888951560000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.026308915000000, 0.799864540000000, 0.888951560000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.526308915000000, 0.799864540000000, 0.888951560000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.273555625000000, 0.473691085000000, 0.055618225000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.773555625000000, 0.473691085000000, 0.055618225000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.273555625000000, 0.973691085000000, 0.055618225000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.773555625000000, 0.973691085000000, 0.055618225000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.273555625000000, 0.473691085000000, 0.555618225000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.773555625000000, 0.473691085000000, 0.555618225000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 15 coordinates: [ 0.273555625000000, 0.973691085000000, 0.555618225000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.773555625000000, 0.973691085000000, 0.555618225000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.200135460000000, 0.226444375000000, 0.222284895000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.700135460000000, 0.226444375000000, 0.222284895000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.200135460000000, 0.726444375000000, 0.222284895000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.700135460000000, 0.726444375000000, 0.222284895000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.200135460000000, 0.226444375000000, 0.722284895000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.700135460000000, 0.226444375000000, 0.722284895000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 23 coordinates: [ 0.200135460000000, 0.726444375000000, 0.722284895000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.700135460000000, 0.726444375000000, 0.722284895000000 ] mass: 14.006700 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.403093525000000, 0.023750395000000, 0.280366160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.903093525000000, 0.023750395000000, 0.280366160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.403093525000000, 0.523750395000000, 0.280366160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.903093525000000, 0.523750395000000, 0.280366160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.403093525000000, 0.023750395000000, 0.780366160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.903093525000000, 0.023750395000000, 0.780366160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.403093525000000, 0.523750395000000, 0.780366160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.903093525000000, 0.523750395000000, 0.780366160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.476249605000000, 0.379343125000000, 0.113699495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.976249605000000, 0.379343125000000, 0.113699495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.476249605000000, 0.879343125000000, 0.113699495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.976249605000000, 0.879343125000000, 0.113699495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.476249605000000, 0.379343125000000, 0.613699495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.976249605000000, 0.379343125000000, 0.613699495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.476249605000000, 0.879343125000000, 0.613699495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.976249605000000, 0.879343125000000, 0.613699495000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.120656875000000, 0.096906475000000, 0.447032830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.620656875000000, 0.096906475000000, 0.447032830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.120656875000000, 0.596906475000000, 0.447032830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.620656875000000, 0.596906475000000, 0.447032830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.120656875000000, 0.096906475000000, 0.947032830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.620656875000000, 0.096906475000000, 0.947032830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.120656875000000, 0.596906475000000, 0.947032830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.620656875000000, 0.596906475000000, 0.947032830000000 ] mass: 15.999400 reduced_to: 41 - symbol: P # 49 coordinates: [ 0.326606255000000, 0.396079240000000, 0.164015280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.826606255000000, 0.396079240000000, 0.164015280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.326606255000000, 0.896079240000000, 0.164015280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.826606255000000, 0.896079240000000, 0.164015280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.326606255000000, 0.396079240000000, 0.664015280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 54 coordinates: [ 0.826606255000000, 0.396079240000000, 0.664015280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 55 coordinates: [ 0.326606255000000, 0.896079240000000, 0.664015280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 56 coordinates: [ 0.826606255000000, 0.896079240000000, 0.664015280000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 57 coordinates: [ 0.103920760000000, 0.430527020000000, 0.497348615000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.603920760000000, 0.430527020000000, 0.497348615000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.103920760000000, 0.930527020000000, 0.497348615000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.603920760000000, 0.930527020000000, 0.497348615000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.103920760000000, 0.430527020000000, 0.997348615000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 62 coordinates: [ 0.603920760000000, 0.430527020000000, 0.997348615000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 63 coordinates: [ 0.103920760000000, 0.930527020000000, 0.997348615000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 64 coordinates: [ 0.603920760000000, 0.930527020000000, 0.997348615000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 65 coordinates: [ 0.069472980000000, 0.173393745000000, 0.330681945000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.569472980000000, 0.173393745000000, 0.330681945000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.069472980000000, 0.673393745000000, 0.330681945000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.569472980000000, 0.673393745000000, 0.330681945000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.069472980000000, 0.173393745000000, 0.830681945000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 70 coordinates: [ 0.569472980000000, 0.173393745000000, 0.830681945000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 71 coordinates: [ 0.069472980000000, 0.673393745000000, 0.830681945000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 72 coordinates: [ 0.569472980000000, 0.673393745000000, 0.830681945000000 ] mass: 30.973762 reduced_to: 65born_effective_charge:- # 1 (N) - [ -1.650239130000000, 0.666798910000000, 0.488536700000000 ] - [ 0.525550100000000, -2.491955310000000, -0.989584970000000 ] - [ 0.398072250000000, -1.159464340000000, -2.330352280000000 ]- # 2 (N) - [ -2.797828531479764, 0.137010950831657, -1.101274074696124 ] - [ -0.004237860789482, -1.344365908520236, 0.071707291544280 ] - [ -1.203161696680848, 0.234991489800166, -2.330352280000000 ]- # 3 (N) - [ -1.765223998779010, -0.591936646048583, 0.612737374696124 ] - [ -0.733185453520839, -2.376970441220989, 0.917877678455720 ] - [ 0.805089446680848, 0.924472850199834, -2.330352280000000 ]- # 4 (O) - [ -1.458407400000000, -0.971058510000000, -0.572384490000000 ] - [ -0.794360580000000, -2.680599020000000, -1.102168000000000 ] - [ -0.395716780000000, -1.120660360000000, -2.079029090000000 ]- # 5 (O) - [ -3.139500004885782, -0.176218685220632, 1.240697732697752 ] - [ 0.000479238899375, -0.999506415114218, 0.055384492646630 ] - [ 1.168378730110015, 0.217629394248525, -2.079029090000000 ]- # 6 (O) - [ -1.610602224790498, 0.882230305118440, -0.668313242697752 ] - [ 1.058928230611418, -2.528404195209502, 1.046783507353370 ] - [ -0.772661950110015, 0.903030965751475, -2.079029090000000 ]- # 7 (P) - [ 4.412844800000000, 0.531166090000000, 0.785032910000000 ] - [ 0.495716970000000, 3.868356060000000, 0.290784340000000 ] - [ -0.271296600000000, -0.824100020000000, 4.409381360000000 ]- # 8 (P) - [ 4.449131653288352, -0.474766746612967, -0.644343079913285 ] - [ -0.510215864279786, 3.832069206711648, 0.534466271800765 ] - [ 0.849339852069993, 0.177100261305853, 4.409381360000000 ]- # 9 (P) - [ 3.559824836646702, -0.003225664048645, -0.140689830086715 ] - [ -0.038674784939956, 4.721376023353297, -0.825250611800765 ] - [ -0.578043252069993, 0.646999758694147, 4.409381360000000 ]dielectric_constant: - [ 3.435140130000000, -0.000006770000000, 0.000000000000000 ] - [ 0.000006780000000, 3.435140140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.561785730000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2081103400000000, 0.1561198400000000, 0.0885649800000000 ] - [ 0.0025175200000000, -0.0003889200000000, -0.0002071200000000 ] - [ 0.0029495800000000, -0.0064114600000000, -0.0019118300000000 ] - [ -0.0006924500000000, 0.0021052100000000, 0.0013494800000000 ] - [ -0.0014770300000000, 0.0001798900000000, -0.0005383700000000 ] - [ 0.0013187300000000, -0.0006035300000000, -0.0010544900000000 ] - [ 0.0003277200000000, -0.0011063000000000, -0.0007377400000000 ] - [ -0.0001433100000000, 0.0006226100000000, 0.0000405800000000 ] - [ -0.0030595600000000, 0.0025100900000000, -0.0033628900000000 ] - [ 0.0020460700000000, -0.0004582300000000, 0.0014473600000000 ] - [ 0.0011514900000000, -0.0012903300000000, 0.0004126200000000 ] - [ -0.0009091400000000, 0.0001640000000000, -0.0005941800000000 ] - [ 0.0017528200000000, 0.0059897700000000, 0.0140370200000000 ] - [ 0.0041109700000000, -0.0005035900000000, 0.0005135500000000 ] - [ 0.0028431100000000, -0.0015577300000000, 0.0016992700000000 ] - [ -0.0010180700000000, 0.0024479500000000, -0.0015006100000000 ] - [ 0.0105906700000000, -0.0009813900000000, -0.0193611100000000 ] - [ 0.0041038300000000, 0.0005163600000000, 0.0021453600000000 ] - [ -0.0008043100000000, -0.0023334500000000, 0.0021628300000000 ] - [ 0.0002199700000000, 0.0000460400000000, 0.0000517300000000 ] - [ -0.0006246100000000, -0.0010812200000000, 0.0012583600000000 ] - [ 0.0022072400000000, 0.0016293100000000, -0.0021672800000000 ] - [ -0.0004415400000000, -0.0009795800000000, 0.0000665300000000 ] - [ 0.0002362400000000, 0.0007596700000000, -0.0008454800000000 ] - [ 0.0012601700000000, 0.0005604900000000, 0.0004758400000000 ] - [ -0.0036991500000000, -0.0005939300000000, 0.0006056400000000 ] - [ 0.0021381300000000, 0.0048466800000000, 0.0015838300000000 ] - [ 0.0026177700000000, -0.0033155700000000, 0.0029752700000000 ] - [ 0.0006194200000000, 0.0003727900000000, 0.0000260600000000 ] - [ -0.0008022500000000, -0.0004689000000000, -0.0005764900000000 ] - [ 0.0020192200000000, 0.0013069100000000, 0.0024254400000000 ] - [ 0.0008572200000000, -0.0027477800000000, -0.0029443400000000 ] - [ 0.0046219800000000, 0.0020682100000000, -0.0031826700000000 ] - [ -0.0023527600000000, -0.0004943100000000, 0.0037206000000000 ] - [ -0.0003529500000000, 0.0001482100000000, 0.0005093100000000 ] - [ 0.0000620600000000, -0.0005515600000000, -0.0004344200000000 ] - [ 0.0030923100000000, 0.0003464500000000, -0.0008244600000000 ] - [ 0.0085291400000000, -0.0077603500000000, -0.0218955000000000 ] - [ 0.0007691600000000, 0.0005027000000000, -0.0003476800000000 ] - [ -0.0011005500000000, -0.0013030300000000, 0.0014018600000000 ] - [ 0.0147540800000000, -0.0250820900000000, 0.0080257000000000 ] - [ 0.0018007800000000, 0.0023064700000000, -0.0001990500000000 ] - [ 0.0017448200000000, -0.0211749800000000, -0.0013792800000000 ] - [ 0.0012082600000000, -0.0003490600000000, 0.0009373600000000 ] - [ -0.0001941700000000, -0.0006412400000000, -0.0008536100000000 ] - [ -0.0002368800000000, 0.0007057000000000, -0.0004343200000000 ] - [ -0.0011462100000000, 0.0001038800000000, -0.0005182900000000 ] - [ 0.0006538800000000, 0.0003504700000000, -0.0002379200000000 ] - [ -0.0053538200000000, -0.0189521400000000, 0.0079753400000000 ] - [ -0.0021379100000000, 0.0007935200000000, -0.0076366400000000 ] - [ -0.0003109800000000, 0.0018015500000000, -0.0020895700000000 ] - [ 0.0008690700000000, 0.0013796400000000, 0.0019880800000000 ] - [ -0.0061698000000000, 0.0046258400000000, -0.0058325300000000 ] - [ -0.0130585000000000, 0.0003997800000000, 0.0053083500000000 ] - [ -0.0011493400000000, 0.0008210900000000, -0.0009416600000000 ] - [ 0.0031099500000000, -0.0008303400000000, 0.0015081200000000 ] - [ 0.0344335100000000, 0.0124043500000000, 0.0149943200000000 ] - [ -0.0056708900000000, -0.0001356000000000, -0.0002022500000000 ] - [ -0.0051852500000000, 0.0129675700000000, -0.0046956700000000 ] - [ -0.0002283000000000, -0.0047228500000000, 0.0006417900000000 ] - [ 0.0064871500000000, 0.0006710300000000, 0.0001383800000000 ] - [ -0.0042634200000000, -0.0000033900000000, 0.0023811100000000 ] - [ -0.0013421100000000, 0.0022228400000000, 0.0014190500000000 ] - [ 0.0011847600000000, -0.0010252300000000, -0.0001114000000000 ] - [ 0.1560739500000000, -0.1230415300000000, -0.0810874800000000 ] - [ -0.0064420100000000, -0.0009345300000000, 0.0002999800000000 ] - [ -0.0058677500000000, 0.0107051700000000, -0.0063571000000000 ] - [ -0.0012868400000000, -0.0035805700000000, -0.0027689700000000 ] - [ 0.0024453900000000, 0.0001246700000000, 0.0005014200000000 ] - [ -0.0019648800000000, -0.0007856000000000, 0.0022071400000000 ] - [ 0.0012896600000000, 0.0027079000000000, 0.0018595900000000 ] - [ -0.0014206900000000, -0.0021443500000000, 0.0001731600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2044129600000000, -0.1487317700000000, -0.0837237800000000 ] - [ -0.0024944400000000, 0.0004275200000000, 0.0002258600000000 ] - [ -0.0029054400000000, 0.0063622000000000, 0.0018980300000000 ] - [ 0.0006915300000000, -0.0020701900000000, -0.0013301000000000 ] - [ 0.0014743500000000, -0.0001557100000000, 0.0005212300000000 ] - [ -0.0012970100000000, 0.0006277300000000, 0.0010467900000000 ] - [ -0.0003173400000000, 0.0011253500000000, 0.0007300600000000 ] - [ 0.0001550800000000, -0.0006001900000000, -0.0000438800000000 ] - [ 0.0030410600000000, -0.0025048700000000, 0.0032989200000000 ] - [ -0.0020148700000000, 0.0004375400000000, -0.0014720500000000 ] - [ -0.0011264700000000, 0.0012597800000000, -0.0004389100000000 ] - [ 0.0009068800000000, -0.0001912600000000, 0.0005527600000000 ] - [ -0.0018037500000000, -0.0059085600000000, -0.0140365500000000 ] - [ -0.0040624200000000, 0.0004770300000000, -0.0005256300000000 ] - [ -0.0027862400000000, 0.0015183100000000, -0.0016963500000000 ] - [ 0.0010298900000000, -0.0024631900000000, 0.0014783500000000 ] - [ -0.0103068900000000, 0.0009040000000000, 0.0188842000000000 ] - [ -0.0041487300000000, -0.0005206900000000, -0.0021556500000000 ] - [ 0.0007696600000000, 0.0023118800000000, -0.0021374700000000 ] - [ -0.0002611100000000, -0.0000591100000000, -0.0000409600000000 ] - [ 0.0005940700000000, 0.0011153800000000, -0.0012808100000000 ] - [ -0.0022187600000000, -0.0016185500000000, 0.0021519900000000 ] - [ 0.0004110200000000, 0.0009622900000000, -0.0000621500000000 ] - [ -0.0002748500000000, -0.0007697600000000, 0.0008523500000000 ] - [ -0.0012372800000000, -0.0006699100000000, -0.0004808000000000 ] - [ 0.0036294200000000, 0.0003599700000000, -0.0006660300000000 ] - [ -0.0021076000000000, -0.0049033700000000, -0.0015652500000000 ] - [ -0.0026224300000000, 0.0032394200000000, -0.0029780300000000 ] - [ -0.0005956900000000, -0.0004782400000000, -0.0000323400000000 ] - [ 0.0008182600000000, 0.0003640800000000, 0.0005684300000000 ] - [ -0.0020318300000000, -0.0014375900000000, -0.0024658600000000 ] - [ -0.0008361900000000, 0.0026241300000000, 0.0029201900000000 ] - [ -0.0044867300000000, -0.0019701800000000, 0.0031413300000000 ] - [ 0.0024278100000000, 0.0005702300000000, -0.0037186300000000 ] - [ 0.0004391200000000, -0.0000749600000000, -0.0005154800000000 ] - [ 0.0000304200000000, 0.0006241600000000, 0.0004102300000000 ] - [ -0.0030262600000000, -0.0002657300000000, 0.0008205800000000 ] - [ -0.0083723400000000, 0.0078205800000000, 0.0219314700000000 ] - [ -0.0006780800000000, -0.0004313100000000, 0.0003436800000000 ] - [ 0.0011703300000000, 0.0013572500000000, -0.0013786800000000 ] - [ -0.0145327400000000, 0.0245907500000000, -0.0078429400000000 ] - [ -0.0019141000000000, -0.0022849500000000, 0.0001888800000000 ] - [ -0.0017919400000000, 0.0212206200000000, 0.0013860600000000 ] - [ -0.0012971800000000, 0.0003731300000000, -0.0009335400000000 ] - [ 0.0000927200000000, 0.0006747200000000, 0.0008122300000000 ] - [ 0.0001388300000000, -0.0006621000000000, 0.0004134200000000 ] - [ 0.0010395500000000, -0.0000684200000000, 0.0004927600000000 ] - [ -0.0007560200000000, -0.0003136700000000, 0.0002058200000000 ] - [ 0.0053145300000000, 0.0188018300000000, -0.0078961100000000 ] - [ 0.0021214200000000, -0.0007335300000000, 0.0076192200000000 ] - [ 0.0003144500000000, -0.0017206000000000, 0.0020962300000000 ] - [ -0.0008629800000000, -0.0012940700000000, -0.0019261700000000 ] - [ 0.0062624400000000, -0.0046424900000000, 0.0059502800000000 ] - [ 0.0129317600000000, -0.0003441900000000, -0.0052368100000000 ] - [ 0.0011387700000000, -0.0007419800000000, 0.0009379700000000 ] - [ -0.0030753500000000, 0.0008890000000000, -0.0015056000000000 ] - [ -0.0346599000000000, -0.0131853600000000, -0.0158508200000000 ] - [ 0.0055994900000000, 0.0000980100000000, 0.0001787300000000 ] - [ 0.0050677700000000, -0.0128837400000000, 0.0046699500000000 ] - [ 0.0001690700000000, 0.0046929100000000, -0.0006311000000000 ] - [ -0.0064894100000000, -0.0006924500000000, -0.0000967500000000 ] - [ 0.0041794200000000, -0.0000344700000000, -0.0023236500000000 ] - [ 0.0012744100000000, -0.0022410700000000, -0.0013736900000000 ] - [ -0.0012283400000000, 0.0009940300000000, 0.0001449800000000 ] - [ -0.1525452900000000, 0.1170837300000000, 0.0773843200000000 ] - [ 0.0064734300000000, 0.0008894000000000, -0.0002908000000000 ] - [ 0.0058412100000000, -0.0106410800000000, 0.0062731900000000 ] - [ 0.0013391200000000, 0.0035292500000000, 0.0027292800000000 ] - [ -0.0023999200000000, -0.0001758600000000, -0.0004553400000000 ] - [ 0.0020080900000000, 0.0007422900000000, -0.0021764200000000 ] - [ -0.0012317600000000, -0.0027204500000000, -0.0018287000000000 ] - [ 0.0014893400000000, 0.0021371300000000, -0.0001459300000000 ]- atom: 1 displacement: [ -0.0050000000037493, 0.0086602540356797, 0.0000000000000000 ] forces: - [ 0.2286096000000000, -0.4406514600000000, -0.3006112000000000 ] - [ -0.0016001600000000, -0.0013011500000000, -0.0016015600000000 ] - [ -0.0069802400000000, 0.0129643600000000, 0.0024909500000000 ] - [ 0.0021485800000000, 0.0003075100000000, -0.0014461400000000 ] - [ 0.0008853100000000, -0.0000437800000000, 0.0019073000000000 ] - [ -0.0011816600000000, 0.0006915400000000, 0.0017317100000000 ] - [ -0.0011220000000000, 0.0018748100000000, 0.0019914100000000 ] - [ 0.0006076700000000, 0.0009604900000000, 0.0013234300000000 ] - [ 0.0033456400000000, -0.0033825200000000, 0.0043336300000000 ] - [ -0.0020922500000000, -0.0000123800000000, -0.0010742600000000 ] - [ -0.0016128600000000, 0.0018445600000000, -0.0006923000000000 ] - [ 0.0039695900000000, 0.0005831500000000, 0.0040830700000000 ] - [ 0.0146900400000000, -0.0035562600000000, 0.0118289500000000 ] - [ -0.0052398500000000, 0.0002435900000000, -0.0012530500000000 ] - [ -0.0052894400000000, 0.0032503000000000, -0.0035737700000000 ] - [ 0.0021837600000000, 0.0016361400000000, -0.0019966200000000 ] - [ -0.0165089700000000, -0.0074533600000000, 0.0192553700000000 ] - [ -0.0011642600000000, -0.0018527500000000, -0.0008948500000000 ] - [ 0.0011604500000000, 0.0053881400000000, -0.0051549100000000 ] - [ 0.0024856800000000, 0.0046667500000000, -0.0010778900000000 ] - [ -0.0003067600000000, -0.0036584400000000, 0.0025215600000000 ] - [ -0.0030880800000000, -0.0028236700000000, 0.0030592700000000 ] - [ 0.0000621100000000, 0.0023717300000000, 0.0004523400000000 ] - [ 0.0004632100000000, 0.0015837000000000, -0.0006825400000000 ] - [ -0.0004326500000000, 0.0007138200000000, 0.0001221400000000 ] - [ -0.0002515200000000, 0.0320822700000000, 0.0248449600000000 ] - [ 0.0004408800000000, -0.0041440900000000, -0.0033193300000000 ] - [ -0.0052109900000000, 0.0008762300000000, -0.0060670300000000 ] - [ -0.0005211600000000, -0.0005592200000000, -0.0000426600000000 ] - [ -0.0001770700000000, -0.0008377300000000, -0.0001844200000000 ] - [ 0.0022282800000000, 0.0024002100000000, 0.0038465000000000 ] - [ -0.0011990500000000, 0.0034445300000000, 0.0038628800000000 ] - [ -0.0051509300000000, -0.0026353500000000, 0.0041309300000000 ] - [ 0.0019302200000000, -0.0006273300000000, -0.0028677200000000 ] - [ 0.0016442900000000, 0.0004248200000000, -0.0008403800000000 ] - [ -0.0042698800000000, 0.0014987600000000, 0.0048471100000000 ] - [ 0.0014251500000000, -0.0007780200000000, 0.0000218800000000 ] - [ -0.0142344100000000, 0.0037459100000000, 0.0262760300000000 ] - [ 0.0007009900000000, 0.0005544700000000, -0.0008006800000000 ] - [ 0.0004563800000000, 0.0025883800000000, -0.0023786300000000 ] - [ -0.0323004600000000, 0.0374597200000000, -0.0133913100000000 ] - [ 0.0004051100000000, -0.0012359000000000, 0.0002057800000000 ] - [ -0.0167782800000000, 0.0487437200000000, 0.0045970000000000 ] - [ -0.0012273200000000, 0.0017816900000000, -0.0026432900000000 ] - [ 0.0001116100000000, -0.0006279900000000, 0.0023721000000000 ] - [ 0.0008151100000000, -0.0011976200000000, 0.0013667600000000 ] - [ 0.0011460700000000, -0.0003234200000000, 0.0010610300000000 ] - [ 0.0001806600000000, -0.0000476500000000, 0.0012972900000000 ] - [ 0.0052067300000000, 0.0242658100000000, -0.0074905900000000 ] - [ 0.0021238200000000, 0.0045030200000000, 0.0078782600000000 ] - [ -0.0012967000000000, -0.0052663700000000, 0.0028133300000000 ] - [ -0.0034503000000000, -0.0127960900000000, -0.0164237400000000 ] - [ -0.0068866600000000, 0.0063438500000000, -0.0078215800000000 ] - [ 0.0180544000000000, 0.0003826300000000, -0.0071330000000000 ] - [ 0.0007555000000000, -0.0026318400000000, 0.0020322300000000 ] - [ -0.0010005800000000, -0.0012523900000000, 0.0034526900000000 ] - [ -0.0046576700000000, 0.1500967700000000, 0.1225275600000000 ] - [ 0.0039365600000000, 0.0005363600000000, 0.0047315300000000 ] - [ 0.0095895300000000, -0.0254194900000000, 0.0067606500000000 ] - [ -0.0045222900000000, 0.0000006600000000, 0.0002066600000000 ] - [ -0.0062866900000000, -0.0005367300000000, -0.0022308100000000 ] - [ 0.0039510300000000, -0.0001535900000000, -0.0040953600000000 ] - [ 0.0036672300000000, -0.0008296200000000, -0.0044271100000000 ] - [ -0.0046114100000000, 0.0003099100000000, -0.0017295400000000 ] - [ -0.1773790400000000, 0.1884865800000000, 0.1040830500000000 ] - [ 0.0020623300000000, 0.0017754100000000, -0.0000960300000000 ] - [ 0.0186722700000000, -0.0199148700000000, 0.0218549400000000 ] - [ -0.0023918700000000, -0.0018148500000000, 0.0064954100000000 ] - [ 0.0004159000000000, 0.0025661200000000, -0.0037035100000000 ] - [ 0.0017994200000000, 0.0015692900000000, -0.0036312100000000 ] - [ -0.0004914900000000, -0.0039376600000000, -0.0034721800000000 ] - [ -0.0014161800000000, -0.0032141400000000, -0.0018185000000000 ]- atom: 1 displacement: [ 0.0050000000037493, -0.0086602540356797, 0.0000000000000000 ] forces: - [ -0.2417441100000000, 0.4486902400000000, 0.3032137600000000 ] - [ 0.0016131900000000, 0.0013436600000000, 0.0016237000000000 ] - [ 0.0070109700000000, -0.0130153400000000, -0.0025094900000000 ] - [ -0.0021581900000000, -0.0002840400000000, 0.0014734300000000 ] - [ -0.0008800500000000, 0.0000690900000000, -0.0019266600000000 ] - [ 0.0011937300000000, -0.0006615200000000, -0.0017366700000000 ] - [ 0.0011345100000000, -0.0018587600000000, -0.0020072100000000 ] - [ -0.0005998000000000, -0.0009577700000000, -0.0013428400000000 ] - [ -0.0033468600000000, 0.0033790700000000, -0.0043891300000000 ] - [ 0.0021153800000000, -0.0000110600000000, 0.0010424000000000 ] - [ 0.0016363100000000, -0.0018591400000000, 0.0006611700000000 ] - [ -0.0040087600000000, -0.0006159200000000, -0.0041711200000000 ] - [ -0.0149177900000000, 0.0033581100000000, -0.0121804700000000 ] - [ 0.0052726300000000, -0.0002733300000000, 0.0012440800000000 ] - [ 0.0053908000000000, -0.0032993600000000, 0.0036185800000000 ] - [ -0.0021857900000000, -0.0016450800000000, 0.0019843900000000 ] - [ 0.0166515600000000, 0.0075900000000000, -0.0194082200000000 ] - [ 0.0011547900000000, 0.0018528500000000, 0.0009139800000000 ] - [ -0.0011816400000000, -0.0053977100000000, 0.0051510200000000 ] - [ -0.0025669900000000, -0.0047485400000000, 0.0010999000000000 ] - [ 0.0002831600000000, 0.0037278300000000, -0.0025747400000000 ] - [ 0.0030725700000000, 0.0028310600000000, -0.0030720500000000 ] - [ -0.0000859700000000, -0.0024027800000000, -0.0004377300000000 ] - [ -0.0005102000000000, -0.0016073500000000, 0.0006934100000000 ] - [ 0.0004618100000000, -0.0008085900000000, -0.0001231300000000 ] - [ 0.0002522200000000, -0.0329405200000000, -0.0253712700000000 ] - [ -0.0004446100000000, 0.0040437800000000, 0.0033459800000000 ] - [ 0.0051876800000000, -0.0009704900000000, 0.0060295300000000 ] - [ 0.0005503800000000, 0.0004600500000000, 0.0000423900000000 ] - [ 0.0002011500000000, 0.0007444700000000, 0.0001786300000000 ] - [ -0.0022758600000000, -0.0025609900000000, -0.0039477400000000 ] - [ 0.0012213900000000, -0.0035688400000000, -0.0038919200000000 ] - [ 0.0052651800000000, 0.0027253700000000, -0.0041649100000000 ] - [ -0.0018424100000000, 0.0006978700000000, 0.0028744300000000 ] - [ -0.0015626900000000, -0.0003505800000000, 0.0008315000000000 ] - [ 0.0044164400000000, -0.0014306900000000, -0.0049280300000000 ] - [ -0.0014059900000000, 0.0008604900000000, -0.0000156500000000 ] - [ 0.0144669100000000, -0.0037555400000000, -0.0261738300000000 ] - [ -0.0006001600000000, -0.0004846800000000, 0.0007951400000000 ] - [ -0.0004050100000000, -0.0025399700000000, 0.0024240000000000 ] - [ 0.0329836000000000, -0.0381096100000000, 0.0136547200000000 ] - [ -0.0004872200000000, 0.0012832900000000, -0.0002212000000000 ] - [ 0.0165593900000000, -0.0479867800000000, -0.0043774000000000 ] - [ 0.0011281900000000, -0.0017721500000000, 0.0026552700000000 ] - [ -0.0002160400000000, 0.0006798400000000, -0.0024243400000000 ] - [ -0.0009196300000000, 0.0012435900000000, -0.0013949400000000 ] - [ -0.0012460000000000, 0.0003462900000000, -0.0010805900000000 ] - [ -0.0002917100000000, 0.0000777800000000, -0.0013369500000000 ] - [ -0.0052178900000000, -0.0243121600000000, 0.0075230300000000 ] - [ -0.0021456700000000, -0.0044141600000000, -0.0078690700000000 ] - [ 0.0012956500000000, 0.0053201900000000, -0.0027981200000000 ] - [ 0.0034850900000000, 0.0129909600000000, 0.0166226400000000 ] - [ 0.0071160600000000, -0.0064702000000000, 0.0080890500000000 ] - [ -0.0181339100000000, -0.0003338400000000, 0.0071888900000000 ] - [ -0.0007883900000000, 0.0027150600000000, -0.0020588000000000 ] - [ 0.0010576200000000, 0.0013133700000000, -0.0034717800000000 ] - [ 0.0059680200000000, -0.1466256800000000, -0.1167416600000000 ] - [ -0.0039641400000000, -0.0005619000000000, -0.0047713700000000 ] - [ -0.0097013900000000, 0.0255867300000000, -0.0068459900000000 ] - [ 0.0044740500000000, -0.0000503700000000, -0.0001937400000000 ] - [ 0.0062592000000000, 0.0005209900000000, 0.0022687000000000 ] - [ -0.0040115300000000, 0.0001190800000000, 0.0041436000000000 ] - [ -0.0037481600000000, 0.0007754000000000, 0.0045028400000000 ] - [ 0.0046003500000000, -0.0003329500000000, 0.0017862700000000 ] - [ 0.1884091600000000, -0.1992246700000000, -0.1122278700000000 ] - [ -0.0020409100000000, -0.0018297000000000, 0.0000923200000000 ] - [ -0.0186530900000000, 0.0199598500000000, -0.0218171600000000 ] - [ 0.0024976800000000, 0.0018328800000000, -0.0065621600000000 ] - [ -0.0003959000000000, -0.0026378100000000, 0.0037758300000000 ] - [ -0.0017502200000000, -0.0016243900000000, 0.0036613500000000 ] - [ 0.0005456500000000, 0.0039372100000000, 0.0034948800000000 ] - [ 0.0015022200000000, 0.0032585200000000, 0.0018651600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0848050200000000, -0.3024557900000000, -0.3326527600000000 ] - [ -0.0002141500000000, -0.0019820900000000, -0.0038219000000000 ] - [ -0.0019162700000000, 0.0018378500000000, -0.0017006200000000 ] - [ 0.0013449600000000, -0.0008953300000000, -0.0032971600000000 ] - [ -0.0005263900000000, 0.0019245800000000, 0.0049038600000000 ] - [ -0.0010483500000000, 0.0014149300000000, 0.0032001000000000 ] - [ -0.0007326200000000, 0.0019066700000000, 0.0028394000000000 ] - [ 0.0000486400000000, 0.0015806400000000, 0.0024875400000000 ] - [ 0.0025642200000000, -0.0029571700000000, 0.0059088500000000 ] - [ 0.0004551400000000, -0.0003410200000000, 0.0013440300000000 ] - [ -0.0006774700000000, 0.0013713200000000, 0.0008950400000000 ] - [ 0.0030794700000000, 0.0007125900000000, 0.0036565800000000 ] - [ 0.0194819500000000, 0.0110571500000000, 0.0182337900000000 ] - [ -0.0051759700000000, 0.0004842200000000, -0.0027530200000000 ] - [ -0.0011051300000000, 0.0005757300000000, -0.0010658400000000 ] - [ -0.0008921900000000, -0.0019722300000000, -0.0010386100000000 ] - [ -0.0259093200000000, 0.0010976500000000, 0.0181428100000000 ] - [ 0.0034673600000000, 0.0002863900000000, -0.0010149700000000 ] - [ 0.0007119700000000, 0.0010251200000000, -0.0027277400000000 ] - [ 0.0018801700000000, 0.0030539100000000, -0.0010281200000000 ] - [ -0.0010466500000000, -0.0044533900000000, 0.0059201600000000 ] - [ -0.0035885400000000, -0.0027328300000000, 0.0036795500000000 ] - [ -0.0004146600000000, 0.0014657300000000, 0.0013505900000000 ] - [ 0.0002378200000000, 0.0006421400000000, 0.0009048100000000 ] - [ -0.0003562600000000, 0.0003264900000000, -0.0008547800000000 ] - [ -0.0011949800000000, 0.0264786000000000, 0.0144544200000000 ] - [ -0.0024586600000000, -0.0060262500000000, -0.0036660500000000 ] - [ -0.0001266000000000, -0.0033890500000000, -0.0029551000000000 ] - [ -0.0001714500000000, 0.0000194400000000, 0.0009217900000000 ] - [ -0.0001239500000000, -0.0002889000000000, 0.0011350300000000 ] - [ 0.0035916000000000, 0.0034080100000000, 0.0071057500000000 ] - [ -0.0016288900000000, 0.0041959600000000, 0.0053909000000000 ] - [ -0.0059343100000000, -0.0030439100000000, 0.0052274400000000 ] - [ 0.0024852700000000, -0.0017578600000000, 0.0062668700000000 ] - [ 0.0003599700000000, 0.0001020000000000, 0.0003179500000000 ] - [ -0.0030155600000000, 0.0010329500000000, 0.0040665200000000 ] - [ 0.0044953700000000, -0.0007215200000000, -0.0010419600000000 ] - [ -0.0246332000000000, 0.0122769500000000, 0.0284873700000000 ] - [ 0.0002388700000000, 0.0006338500000000, -0.0008212100000000 ] - [ 0.0004794600000000, 0.0005263200000000, -0.0009519300000000 ] - [ 0.0016967900000000, -0.0013446800000000, -0.0076162300000000 ] - [ -0.0007234900000000, 0.0004179500000000, -0.0019849200000000 ] - [ -0.0055254800000000, 0.0165524800000000, -0.0079679200000000 ] - [ -0.0012800500000000, 0.0017556600000000, -0.0038417100000000 ] - [ 0.0006391500000000, -0.0012195700000000, 0.0037195200000000 ] - [ 0.0008384300000000, -0.0010815700000000, 0.0020963200000000 ] - [ 0.0016601900000000, -0.0018449600000000, 0.0033513300000000 ] - [ 0.0012262300000000, -0.0011273800000000, 0.0031357000000000 ] - [ 0.0086876200000000, 0.0245517300000000, -0.0106465000000000 ] - [ -0.0060398700000000, 0.0030627800000000, 0.0008561100000000 ] - [ 0.0002417600000000, -0.0020127800000000, 0.0008089800000000 ] - [ -0.0027445700000000, -0.0087589100000000, -0.0125991000000000 ] - [ -0.0140133900000000, 0.0107964200000000, -0.0183988100000000 ] - [ 0.0229947600000000, 0.0007509600000000, -0.0072988900000000 ] - [ 0.0002644800000000, -0.0015989800000000, 0.0003058800000000 ] - [ -0.0006765000000000, 0.0005809500000000, -0.0000803100000000 ] - [ 0.0193761500000000, 0.1494863000000000, 0.1950481200000000 ] - [ 0.0010738600000000, 0.0006433500000000, 0.0080677800000000 ] - [ 0.0022672300000000, -0.0033711400000000, 0.0015868600000000 ] - [ 0.0003307900000000, -0.0000951300000000, 0.0041864100000000 ] - [ -0.0027338200000000, 0.0001006300000000, -0.0102551600000000 ] - [ 0.0019603300000000, 0.0002592100000000, -0.0073016800000000 ] - [ 0.0013867000000000, -0.0009647400000000, -0.0057494100000000 ] - [ -0.0032321300000000, -0.0002816000000000, -0.0036395500000000 ] - [ -0.0803067600000000, 0.0749086900000000, 0.0859509100000000 ] - [ -0.0009706400000000, 0.0000499200000000, 0.0053850700000000 ] - [ 0.0061948700000000, -0.0026336800000000, 0.0135498700000000 ] - [ -0.0004251900000000, 0.0016844400000000, 0.0091005900000000 ] - [ 0.0024441400000000, 0.0015763200000000, -0.0083486700000000 ] - [ 0.0018892500000000, 0.0007263100000000, -0.0053971700000000 ] - [ -0.0013897900000000, -0.0037720900000000, -0.0062615500000000 ] - [ -0.0019467800000000, -0.0042167600000000, -0.0052112600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0874304500000000, 0.2952324400000000, 0.3254278500000000 ] - [ 0.0002202400000000, 0.0019923300000000, 0.0038034200000000 ] - [ 0.0018949400000000, -0.0017370500000000, 0.0017255300000000 ] - [ -0.0013323800000000, 0.0009275800000000, 0.0032930100000000 ] - [ 0.0005338300000000, -0.0018913700000000, -0.0048796800000000 ] - [ 0.0010543100000000, -0.0013773700000000, -0.0031742300000000 ] - [ 0.0007364500000000, -0.0018637300000000, -0.0028236600000000 ] - [ -0.0000338400000000, -0.0015470500000000, -0.0024729900000000 ] - [ -0.0025345400000000, 0.0029149600000000, -0.0058995600000000 ] - [ -0.0004360800000000, 0.0003197600000000, -0.0013601800000000 ] - [ 0.0006962800000000, -0.0013861000000000, -0.0009138200000000 ] - [ -0.0030528700000000, -0.0007360900000000, -0.0036647000000000 ] - [ -0.0191854000000000, -0.0107801000000000, -0.0181272200000000 ] - [ 0.0051278400000000, -0.0005014400000000, 0.0026955300000000 ] - [ 0.0010708900000000, -0.0005752600000000, 0.0009951700000000 ] - [ 0.0009150700000000, 0.0019488400000000, 0.0009990700000000 ] - [ 0.0261733600000000, -0.0012453700000000, -0.0182179200000000 ] - [ -0.0034929100000000, -0.0002904300000000, 0.0010225000000000 ] - [ -0.0007470800000000, -0.0010140700000000, 0.0027210400000000 ] - [ -0.0019169500000000, -0.0030575400000000, 0.0010332600000000 ] - [ 0.0010133600000000, 0.0044306900000000, -0.0058885900000000 ] - [ 0.0035183800000000, 0.0026964600000000, -0.0036421600000000 ] - [ 0.0003882800000000, -0.0014411500000000, -0.0013541800000000 ] - [ -0.0002641200000000, -0.0006295300000000, -0.0009047700000000 ] - [ 0.0003710900000000, -0.0004328400000000, 0.0008509900000000 ] - [ 0.0012193300000000, -0.0268078600000000, -0.0144573400000000 ] - [ 0.0024588100000000, 0.0058902300000000, 0.0036523700000000 ] - [ 0.0001328600000000, 0.0032649500000000, 0.0029500700000000 ] - [ 0.0001813700000000, -0.0001379500000000, -0.0009336100000000 ] - [ 0.0001402500000000, 0.0001686100000000, -0.0011456800000000 ] - [ -0.0035748800000000, -0.0035043400000000, -0.0070734600000000 ] - [ 0.0016208800000000, -0.0042473900000000, -0.0053275100000000 ] - [ 0.0060013500000000, 0.0031102200000000, -0.0052124200000000 ] - [ -0.0024251200000000, 0.0018550600000000, -0.0063476900000000 ] - [ -0.0002720400000000, -0.0000284400000000, -0.0003206500000000 ] - [ 0.0030958400000000, -0.0009499100000000, -0.0040655700000000 ] - [ -0.0043854400000000, 0.0007830000000000, 0.0010298700000000 ] - [ 0.0242393100000000, -0.0119304000000000, -0.0277492900000000 ] - [ -0.0001535000000000, -0.0005518300000000, 0.0008040400000000 ] - [ -0.0003743900000000, -0.0004331700000000, 0.0009133400000000 ] - [ -0.0020331000000000, 0.0016841000000000, 0.0074643500000000 ] - [ 0.0006317700000000, -0.0003823400000000, 0.0019629000000000 ] - [ 0.0054224900000000, -0.0162704400000000, 0.0077971300000000 ] - [ 0.0011747700000000, -0.0017109300000000, 0.0038014900000000 ] - [ -0.0007325700000000, 0.0012422500000000, -0.0037197700000000 ] - [ -0.0009293600000000, 0.0011088300000000, -0.0020965500000000 ] - [ -0.0017452500000000, 0.0018778400000000, -0.0033556100000000 ] - [ -0.0013192900000000, 0.0011585700000000, -0.0031436000000000 ] - [ -0.0086333200000000, -0.0243850300000000, 0.0105980900000000 ] - [ 0.0060253300000000, -0.0029868800000000, -0.0008686300000000 ] - [ -0.0002366400000000, 0.0020626900000000, -0.0008009400000000 ] - [ 0.0027356300000000, 0.0087676100000000, 0.0125698200000000 ] - [ 0.0139708600000000, -0.0106928100000000, 0.0183196000000000 ] - [ -0.0227508400000000, -0.0006785700000000, 0.0072479000000000 ] - [ -0.0002452400000000, 0.0016391700000000, -0.0002537100000000 ] - [ 0.0006601200000000, -0.0005229400000000, 0.0001309000000000 ] - [ -0.0187892000000000, -0.1407436500000000, -0.1884774700000000 ] - [ -0.0011043900000000, -0.0006618900000000, -0.0079885600000000 ] - [ -0.0022630300000000, 0.0031655100000000, -0.0014760600000000 ] - [ -0.0004038800000000, 0.0000522700000000, -0.0041576500000000 ] - [ 0.0026406800000000, -0.0001408600000000, 0.0102353800000000 ] - [ -0.0020045700000000, -0.0002948400000000, 0.0072848000000000 ] - [ -0.0014380000000000, 0.0009287700000000, 0.0057430800000000 ] - [ 0.0031602900000000, 0.0002566200000000, 0.0036436600000000 ] - [ 0.0823507900000000, -0.0771976800000000, -0.0856735900000000 ] - [ 0.0010132800000000, -0.0000766100000000, -0.0053608700000000 ] - [ -0.0060508100000000, 0.0025586300000000, -0.0134592400000000 ] - [ 0.0004870300000000, -0.0017147500000000, -0.0090569300000000 ] - [ -0.0023869800000000, -0.0015904100000000, 0.0083195800000000 ] - [ -0.0018102500000000, -0.0007427900000000, 0.0053687600000000 ] - [ 0.0014211600000000, 0.0036884500000000, 0.0062396000000000 ] - [ 0.0019901900000000, 0.0041647700000000, 0.0052019200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012541700000000, 0.0002209200000000, -0.0003592200000000 ] - [ -0.0036714400000000, -0.0023592100000000, -0.0011968500000000 ] - [ 0.0021286900000000, 0.0017314500000000, -0.0024556700000000 ] - [ 0.0026371700000000, -0.0044986300000000, -0.0001263900000000 ] - [ 0.0006099700000000, -0.0002550700000000, -0.0001754400000000 ] - [ -0.0008036500000000, -0.0006755100000000, -0.0001298700000000 ] - [ 0.0020310200000000, 0.0037913800000000, 0.0035961000000000 ] - [ 0.0008445200000000, -0.0008860400000000, -0.0016061400000000 ] - [ 0.0001291400000000, -0.0001300800000000, 0.0003993700000000 ] - [ -0.0014127300000000, 0.0022772200000000, -0.0028993600000000 ] - [ 0.0104772900000000, 0.0066392900000000, 0.0225993600000000 ] - [ 0.0020004500000000, -0.0004988600000000, 0.0001849900000000 ] - [ -0.0004586900000000, -0.0000839400000000, -0.0001110400000000 ] - [ 0.0002912900000000, 0.0004352200000000, 0.0003100400000000 ] - [ -0.0015087500000000, 0.0000146800000000, -0.0028000100000000 ] - [ 0.0034577700000000, -0.0014055600000000, 0.0023821800000000 ] - [ 0.0020191000000000, -0.0021729600000000, -0.0000112000000000 ] - [ 0.0162001700000000, 0.0296926600000000, -0.0115490100000000 ] - [ 0.0022568500000000, 0.0176310600000000, 0.0003612400000000 ] - [ 0.0012488500000000, 0.0003742000000000, -0.0008914400000000 ] - [ -0.0001428500000000, -0.0006475700000000, 0.0005132700000000 ] - [ -0.0001793000000000, 0.0004480500000000, 0.0007690700000000 ] - [ -0.0011455100000000, 0.0000885500000000, 0.0007328500000000 ] - [ 0.0006846800000000, -0.0003345600000000, 0.0003634600000000 ] - [ -0.1459764500000000, -0.1239667100000000, -0.0545557800000000 ] - [ 0.0014819000000000, 0.0003115600000000, 0.0000427800000000 ] - [ -0.0006753400000000, -0.0016538300000000, -0.0011234600000000 ] - [ 0.0044508800000000, 0.0091996700000000, 0.0028013400000000 ] - [ -0.0011746100000000, -0.0007754900000000, 0.0001562100000000 ] - [ 0.0010299100000000, 0.0005952800000000, 0.0010350900000000 ] - [ -0.0003016800000000, -0.0005151400000000, -0.0001769000000000 ] - [ 0.0004190900000000, 0.0015145100000000, 0.0009760900000000 ] - [ -0.0012712400000000, -0.0008336600000000, 0.0006159600000000 ] - [ 0.0040749300000000, 0.0023093100000000, -0.0030423700000000 ] - [ 0.0044291700000000, -0.0075045000000000, -0.0155707000000000 ] - [ 0.0044447800000000, 0.0007367900000000, -0.0014389100000000 ] - [ -0.0007128200000000, -0.0000113700000000, 0.0007739300000000 ] - [ 0.0004889100000000, 0.0006040500000000, -0.0002820800000000 ] - [ -0.0023964300000000, -0.0012770200000000, 0.0023535000000000 ] - [ 0.0019544900000000, -0.0000559600000000, -0.0009068100000000 ] - [ 0.0010091900000000, -0.0004837200000000, -0.0003204800000000 ] - [ 0.0129755500000000, 0.0026629900000000, 0.0198919000000000 ] - [ -0.0005917800000000, 0.0021764800000000, -0.0018650200000000 ] - [ 0.0005132800000000, -0.0002462300000000, 0.0002722600000000 ] - [ 0.0025178300000000, -0.0018558800000000, 0.0021535200000000 ] - [ -0.0007517600000000, 0.0003168600000000, -0.0010077500000000 ] - [ -0.0005733000000000, 0.0015175300000000, -0.0004315400000000 ] - [ -0.0002465000000000, -0.0001750600000000, -0.0000286300000000 ] - [ 0.0012327700000000, 0.0031869400000000, -0.0004454900000000 ] - [ -0.0039066900000000, -0.0139235400000000, 0.0063635200000000 ] - [ 0.0325669200000000, 0.0059934200000000, 0.0023899200000000 ] - [ -0.0049492700000000, -0.0000503400000000, 0.0005329000000000 ] - [ 0.0010972400000000, 0.0009047000000000, -0.0001248200000000 ] - [ -0.0010545800000000, -0.0017733900000000, -0.0013399600000000 ] - [ 0.0046818900000000, 0.0001823800000000, -0.0005137100000000 ] - [ -0.0032553700000000, 0.0000437000000000, -0.0021477500000000 ] - [ 0.0004943600000000, -0.0019391700000000, 0.0008760200000000 ] - [ -0.0005916000000000, -0.0014077300000000, -0.0024128700000000 ] - [ -0.0015229400000000, 0.0010897200000000, 0.0049120900000000 ] - [ -0.0056333900000000, 0.0134301400000000, -0.0066236700000000 ] - [ -0.0015173000000000, -0.0018566300000000, 0.0017501200000000 ] - [ 0.0034064400000000, 0.0010608500000000, 0.0007374500000000 ] - [ -0.0158247500000000, -0.0019722900000000, -0.0034511800000000 ] - [ -0.0036498700000000, -0.0022980100000000, 0.0040306800000000 ] - [ -0.0041499500000000, 0.0002570400000000, 0.0009688000000000 ] - [ 0.0866839500000000, 0.0728062300000000, 0.0311434400000000 ] - [ -0.0086579900000000, -0.0079864800000000, 0.0068896200000000 ] - [ -0.0015199400000000, 0.0029041800000000, 0.0025412300000000 ] - [ -0.0018274700000000, 0.0009883700000000, -0.0023276200000000 ] - [ 0.0021294100000000, 0.0010439100000000, 0.0000815200000000 ] - [ 0.0021211700000000, -0.0038403000000000, -0.0021753300000000 ] - [ -0.0004192200000000, 0.0011691400000000, 0.0001226500000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012423300000000, -0.0001885500000000, 0.0003673900000000 ] - [ 0.0036507700000000, 0.0024455700000000, 0.0012085400000000 ] - [ -0.0021168900000000, -0.0017390800000000, 0.0024631600000000 ] - [ -0.0026026800000000, 0.0044821500000000, 0.0001311500000000 ] - [ -0.0006037100000000, 0.0002812000000000, 0.0001782900000000 ] - [ 0.0008179700000000, 0.0006968600000000, 0.0001364500000000 ] - [ -0.0020186100000000, -0.0037494300000000, -0.0035695200000000 ] - [ -0.0008472900000000, 0.0009322500000000, 0.0016434000000000 ] - [ -0.0001192200000000, 0.0001099200000000, -0.0004284000000000 ] - [ 0.0014183000000000, -0.0022826800000000, 0.0028439900000000 ] - [ -0.0103679300000000, -0.0066561200000000, -0.0227907600000000 ] - [ -0.0020071600000000, 0.0004646400000000, -0.0002150400000000 ] - [ 0.0004716700000000, 0.0000574600000000, 0.0000910300000000 ] - [ -0.0002730100000000, -0.0004599600000000, -0.0003267400000000 ] - [ 0.0015240000000000, -0.0000420200000000, 0.0027793800000000 ] - [ -0.0034216200000000, 0.0013694400000000, -0.0023908300000000 ] - [ -0.0020772000000000, 0.0021960000000000, 0.0000065700000000 ] - [ -0.0159582400000000, -0.0292371900000000, 0.0114049000000000 ] - [ -0.0021683100000000, -0.0176824400000000, -0.0003944900000000 ] - [ -0.0012789900000000, -0.0003596200000000, 0.0008851400000000 ] - [ 0.0001066800000000, 0.0006479600000000, -0.0004990700000000 ] - [ 0.0001473700000000, -0.0004516200000000, -0.0007499600000000 ] - [ 0.0011059300000000, -0.0000909000000000, -0.0007134600000000 ] - [ -0.0007230800000000, 0.0003324600000000, -0.0003429800000000 ] - [ 0.1445846100000000, 0.1196363800000000, 0.0522826500000000 ] - [ -0.0014719500000000, -0.0004312200000000, -0.0000562500000000 ] - [ 0.0006866700000000, 0.0015433100000000, 0.0011128500000000 ] - [ -0.0044059700000000, -0.0092456600000000, -0.0027926400000000 ] - [ 0.0011938500000000, 0.0006665400000000, -0.0001562500000000 ] - [ -0.0010088800000000, -0.0007029500000000, -0.0010338000000000 ] - [ 0.0003125500000000, 0.0004117600000000, 0.0001811800000000 ] - [ -0.0003993400000000, -0.0016129500000000, -0.0009734500000000 ] - [ 0.0013545200000000, 0.0009099500000000, -0.0006304600000000 ] - [ -0.0039676600000000, -0.0022194000000000, 0.0030142600000000 ] - [ -0.0044287900000000, 0.0074834700000000, 0.0155413100000000 ] - [ -0.0043357300000000, -0.0006556400000000, 0.0014143100000000 ] - [ 0.0007931000000000, 0.0000864900000000, -0.0007707400000000 ] - [ -0.0004014400000000, -0.0005246800000000, 0.0002744800000000 ] - [ 0.0024707400000000, 0.0013390500000000, -0.0023434900000000 ] - [ -0.0018635500000000, 0.0001274400000000, 0.0009033300000000 ] - [ -0.0011117500000000, 0.0005116800000000, 0.0003064900000000 ] - [ -0.0128194700000000, -0.0025440100000000, -0.0194909600000000 ] - [ 0.0004969300000000, -0.0021291600000000, 0.0018353400000000 ] - [ -0.0006124400000000, 0.0002919700000000, -0.0002902000000000 ] - [ -0.0026047400000000, 0.0018736100000000, -0.0021607200000000 ] - [ 0.0006603400000000, -0.0003023300000000, 0.0010113500000000 ] - [ 0.0004739300000000, -0.0014751400000000, 0.0004151000000000 ] - [ 0.0001413700000000, 0.0002148200000000, 0.0000047700000000 ] - [ -0.0012246100000000, -0.0031451200000000, 0.0004786000000000 ] - [ 0.0038809800000000, 0.0139829700000000, -0.0063664400000000 ] - [ -0.0326770500000000, -0.0056278500000000, -0.0018089700000000 ] - [ 0.0049479600000000, 0.0001080800000000, -0.0004781300000000 ] - [ -0.0010848000000000, -0.0008433900000000, 0.0001292300000000 ] - [ 0.0010525300000000, 0.0018241300000000, 0.0013395300000000 ] - [ -0.0046606500000000, -0.0001154500000000, 0.0005065000000000 ] - [ 0.0032520100000000, 0.0000253300000000, 0.0021406000000000 ] - [ -0.0005485100000000, 0.0018924300000000, -0.0008573000000000 ] - [ 0.0005232000000000, 0.0013607900000000, 0.0024061000000000 ] - [ 0.0014649300000000, -0.0011118200000000, -0.0048983600000000 ] - [ 0.0055310400000000, -0.0133506900000000, 0.0066089900000000 ] - [ 0.0014585100000000, 0.0018103200000000, -0.0017193400000000 ] - [ -0.0034419300000000, -0.0010916800000000, -0.0006979500000000 ] - [ 0.0156866100000000, 0.0019561800000000, 0.0034477100000000 ] - [ 0.0036662700000000, 0.0023254200000000, -0.0040975800000000 ] - [ 0.0042101000000000, -0.0002878400000000, -0.0009642500000000 ] - [ -0.0856333400000000, -0.0694881800000000, -0.0294531300000000 ] - [ 0.0086350700000000, 0.0079147300000000, -0.0067793300000000 ] - [ 0.0015680400000000, -0.0029358200000000, -0.0025037100000000 ] - [ 0.0018762700000000, -0.0010153700000000, 0.0023177800000000 ] - [ -0.0020762300000000, -0.0010633300000000, -0.0000960400000000 ] - [ -0.0020520400000000, 0.0037795200000000, 0.0021586500000000 ] - [ 0.0004923100000000, -0.0012330000000000, -0.0001297400000000 ]- atom: 25 displacement: [ -0.0050000000037493, 0.0086602540356797, 0.0000000000000000 ] forces: - [ -0.0000891600000000, 0.0009788500000000, 0.0005133900000000 ] - [ 0.0014624000000000, 0.0337567800000000, 0.0238418100000000 ] - [ 0.0031679400000000, -0.0025041000000000, -0.0039242700000000 ] - [ -0.0041149800000000, 0.0015348800000000, -0.0027921500000000 ] - [ 0.0000660200000000, -0.0001489100000000, 0.0001583700000000 ] - [ 0.0000533800000000, -0.0006426500000000, -0.0001281100000000 ] - [ 0.0001866800000000, 0.0013048800000000, 0.0012144000000000 ] - [ -0.0027342500000000, 0.0026243300000000, 0.0044534900000000 ] - [ -0.0007723400000000, 0.0013179000000000, -0.0006252000000000 ] - [ 0.0000163300000000, 0.0020568800000000, -0.0015766900000000 ] - [ 0.0039749500000000, -0.0051527100000000, 0.0017701700000000 ] - [ -0.0024190500000000, -0.0005900100000000, -0.0006384100000000 ] - [ -0.0011322900000000, 0.0005264200000000, -0.0002265500000000 ] - [ 0.0049487700000000, 0.0017999600000000, 0.0056488300000000 ] - [ -0.0003549200000000, -0.0017090200000000, 0.0003167500000000 ] - [ 0.0009036200000000, -0.0011043100000000, 0.0006541700000000 ] - [ -0.0023320100000000, 0.0008185900000000, -0.0006749200000000 ] - [ 0.0149074400000000, 0.0105690300000000, -0.0054502400000000 ] - [ 0.0178501500000000, 0.0270320000000000, 0.0018033000000000 ] - [ -0.0000882700000000, 0.0014086700000000, -0.0012255700000000 ] - [ -0.0006983200000000, -0.0006108700000000, 0.0008905600000000 ] - [ -0.0001174700000000, -0.0013248300000000, 0.0017039500000000 ] - [ -0.0000379800000000, -0.0001750900000000, 0.0006906700000000 ] - [ -0.0009532100000000, 0.0002736300000000, 0.0012725900000000 ] - [ -0.0332503700000000, -0.2038422300000000, -0.1263238800000000 ] - [ -0.0004118600000000, -0.0013566700000000, -0.0009522700000000 ] - [ -0.0010369800000000, 0.0014767600000000, -0.0005070100000000 ] - [ 0.0057662900000000, 0.0087628500000000, 0.0004134800000000 ] - [ -0.0000235900000000, -0.0003814600000000, 0.0005543700000000 ] - [ 0.0000619300000000, -0.0002126500000000, 0.0003557900000000 ] - [ -0.0002425800000000, 0.0012558800000000, 0.0012130600000000 ] - [ 0.0011606600000000, 0.0013428300000000, 0.0019590600000000 ] - [ -0.0006150100000000, 0.0008863200000000, -0.0011498300000000 ] - [ 0.0030942600000000, 0.0024519100000000, -0.0020950100000000 ] - [ -0.0185485300000000, 0.0040586300000000, 0.0271145100000000 ] - [ 0.0012696800000000, 0.0001156000000000, -0.0004863400000000 ] - [ -0.0035275900000000, 0.0009410700000000, 0.0036184200000000 ] - [ 0.0011787300000000, 0.0004689400000000, -0.0004018000000000 ] - [ 0.0000043900000000, -0.0007952500000000, 0.0005660000000000 ] - [ 0.0004098000000000, -0.0003558900000000, -0.0004391300000000 ] - [ -0.0004496400000000, -0.0013842400000000, 0.0002216300000000 ] - [ 0.0057442400000000, -0.0083228400000000, 0.0018733300000000 ] - [ -0.0007231100000000, 0.0036341700000000, -0.0036653100000000 ] - [ -0.0036737500000000, 0.0067049900000000, -0.0012232400000000 ] - [ 0.0009541600000000, -0.0010500600000000, 0.0011251400000000 ] - [ 0.0006952000000000, -0.0031162600000000, 0.0024795300000000 ] - [ 0.0001078300000000, 0.0009391700000000, 0.0006152700000000 ] - [ -0.0009874500000000, 0.0013801500000000, -0.0008102000000000 ] - [ 0.0029243200000000, -0.0029530100000000, 0.0018728900000000 ] - [ -0.0042744000000000, -0.0159364400000000, 0.0034294700000000 ] - [ -0.0062004800000000, 0.0696872500000000, 0.0502724400000000 ] - [ 0.0003301000000000, -0.0000404000000000, 0.0030792200000000 ] - [ 0.0035924300000000, -0.0002679800000000, -0.0020837500000000 ] - [ -0.0034586400000000, 0.0018851000000000, -0.0040836300000000 ] - [ -0.0001335000000000, 0.0007443900000000, -0.0010842400000000 ] - [ -0.0003565700000000, 0.0003631600000000, -0.0011835400000000 ] - [ 0.0012269500000000, -0.0037135300000000, 0.0015432500000000 ] - [ 0.0021996800000000, -0.0106333100000000, -0.0126951500000000 ] - [ 0.0008499200000000, 0.0046638700000000, 0.0020520000000000 ] - [ -0.0015236900000000, 0.0075296100000000, 0.0005712800000000 ] - [ -0.0003485200000000, -0.0018341500000000, 0.0004917300000000 ] - [ 0.0006870100000000, -0.0010375600000000, 0.0027210500000000 ] - [ -0.0045296900000000, -0.0005157900000000, -0.0025245100000000 ] - [ 0.0101017700000000, 0.0080074000000000, -0.0111890000000000 ] - [ 0.0020921700000000, 0.0014898200000000, -0.0006436100000000 ] - [ 0.0182402000000000, 0.0728778200000000, 0.0230312400000000 ] - [ -0.0158905700000000, -0.0074789300000000, 0.0189243300000000 ] - [ 0.0040966800000000, -0.0058399100000000, 0.0033810600000000 ] - [ 0.0000258700000000, 0.0010626900000000, -0.0015862200000000 ] - [ -0.0004151300000000, 0.0023104100000000, -0.0026115900000000 ] - [ -0.0003243000000000, -0.0020806600000000, -0.0019928600000000 ] - [ 0.0024382400000000, -0.0039318200000000, -0.0014178100000000 ]- atom: 25 displacement: [ 0.0050000000037493, -0.0086602540356797, 0.0000000000000000 ] forces: - [ 0.0000933900000000, -0.0009542400000000, -0.0005076400000000 ] - [ -0.0013717200000000, -0.0331918600000000, -0.0235120300000000 ] - [ -0.0031527000000000, 0.0025448300000000, 0.0039367300000000 ] - [ 0.0041821600000000, -0.0015249000000000, 0.0028414400000000 ] - [ -0.0000632800000000, 0.0001767000000000, -0.0001544300000000 ] - [ -0.0000351700000000, 0.0006696600000000, 0.0001352900000000 ] - [ -0.0001641900000000, -0.0012581400000000, -0.0011882000000000 ] - [ 0.0027641300000000, -0.0026123300000000, -0.0044833100000000 ] - [ 0.0007769600000000, -0.0013473400000000, 0.0005968500000000 ] - [ 0.0000129100000000, -0.0020869100000000, 0.0015611500000000 ] - [ -0.0038796800000000, 0.0052012000000000, -0.0017002700000000 ] - [ 0.0024517400000000, 0.0005690200000000, 0.0006181400000000 ] - [ 0.0011421800000000, -0.0005537800000000, 0.0002029200000000 ] - [ -0.0049033000000000, -0.0018108300000000, -0.0056489500000000 ] - [ 0.0003835600000000, 0.0016887700000000, -0.0003555800000000 ] - [ -0.0009028800000000, 0.0010956600000000, -0.0006842100000000 ] - [ 0.0022747100000000, -0.0008111400000000, 0.0006797700000000 ] - [ -0.0148878800000000, -0.0107163400000000, 0.0054987700000000 ] - [ -0.0181457300000000, -0.0275694800000000, -0.0019278600000000 ] - [ 0.0000621800000000, -0.0013986100000000, 0.0012288500000000 ] - [ 0.0006608900000000, 0.0006071600000000, -0.0008775500000000 ] - [ 0.0000891400000000, 0.0013181900000000, -0.0017018600000000 ] - [ 0.0000029100000000, 0.0001786000000000, -0.0006807500000000 ] - [ 0.0009295600000000, -0.0002689500000000, -0.0012732600000000 ] - [ 0.0324360600000000, 0.2047719900000000, 0.1286833200000000 ] - [ 0.0004235900000000, 0.0012470000000000, 0.0009519500000000 ] - [ 0.0010493700000000, -0.0015885000000000, 0.0004999500000000 ] - [ -0.0057797000000000, -0.0089317000000000, -0.0004274700000000 ] - [ 0.0000404100000000, 0.0002674500000000, -0.0005660400000000 ] - [ -0.0000425800000000, 0.0001025600000000, -0.0003624300000000 ] - [ 0.0002524500000000, -0.0013660800000000, -0.0012131600000000 ] - [ -0.0011402200000000, -0.0014423000000000, -0.0019539600000000 ] - [ 0.0007052100000000, -0.0008024000000000, 0.0011289300000000 ] - [ -0.0030232600000000, -0.0023794800000000, 0.0020927400000000 ] - [ 0.0189449200000000, -0.0040709300000000, -0.0276085600000000 ] - [ -0.0011671700000000, -0.0000351800000000, 0.0004648400000000 ] - [ 0.0035943400000000, -0.0008638600000000, -0.0036045300000000 ] - [ -0.0010921800000000, -0.0003964100000000, 0.0003958200000000 ] - [ 0.0000824000000000, 0.0008811800000000, -0.0005814200000000 ] - [ -0.0003216000000000, 0.0004307200000000, 0.0004327300000000 ] - [ 0.0003522300000000, 0.0014126800000000, -0.0002340400000000 ] - [ -0.0059561200000000, 0.0083065400000000, -0.0020457800000000 ] - [ 0.0006265600000000, -0.0036057400000000, 0.0036574800000000 ] - [ 0.0035692400000000, -0.0066510400000000, 0.0012076600000000 ] - [ -0.0010435200000000, 0.0010707700000000, -0.0011388900000000 ] - [ -0.0007949900000000, 0.0031714600000000, -0.0025069000000000 ] - [ -0.0002084700000000, -0.0009016100000000, -0.0006320100000000 ] - [ 0.0008967700000000, -0.0013511000000000, 0.0007914400000000 ] - [ -0.0029061800000000, 0.0030126100000000, -0.0018413500000000 ] - [ 0.0042831500000000, 0.0160571400000000, -0.0034523000000000 ] - [ 0.0053069100000000, -0.0714714500000000, -0.0532594600000000 ] - [ -0.0003494800000000, 0.0000952000000000, -0.0030634700000000 ] - [ -0.0035693700000000, 0.0003339200000000, 0.0020933900000000 ] - [ 0.0034538000000000, -0.0018189900000000, 0.0040834700000000 ] - [ 0.0001366800000000, -0.0006861400000000, 0.0011069000000000 ] - [ 0.0003620300000000, -0.0003109800000000, 0.0012072000000000 ] - [ -0.0012799300000000, 0.0036901900000000, -0.0015226900000000 ] - [ -0.0022707800000000, 0.0106019500000000, 0.0127423900000000 ] - [ -0.0009171800000000, -0.0046927900000000, -0.0020398900000000 ] - [ 0.0015200000000000, -0.0076896600000000, -0.0005363600000000 ] - [ 0.0003099500000000, 0.0018018600000000, -0.0004750000000000 ] - [ -0.0007703500000000, 0.0010009300000000, -0.0026935500000000 ] - [ 0.0043893700000000, 0.0004958200000000, 0.0025471600000000 ] - [ -0.0102107100000000, -0.0080853600000000, 0.0112557900000000 ] - [ -0.0020285700000000, -0.0015211300000000, 0.0006396100000000 ] - [ -0.0166170500000000, -0.0717644200000000, -0.0221319800000000 ] - [ 0.0159741200000000, 0.0074447900000000, -0.0189591100000000 ] - [ -0.0040455700000000, 0.0058028400000000, -0.0033640400000000 ] - [ 0.0000262200000000, -0.0010908900000000, 0.0015836500000000 ] - [ 0.0004810900000000, -0.0023453400000000, 0.0026295000000000 ] - [ 0.0003945100000000, 0.0020206900000000, 0.0019874900000000 ] - [ -0.0023963200000000, 0.0038982500000000, 0.0014269600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004800000000000, 0.0004293800000000, -0.0008547600000000 ] - [ 0.0006471300000000, 0.0294532500000000, 0.0143945700000000 ] - [ 0.0015754900000000, -0.0029181200000000, -0.0036486500000000 ] - [ 0.0029835300000000, -0.0052514500000000, -0.0029511600000000 ] - [ 0.0000270500000000, -0.0000119700000000, 0.0009333400000000 ] - [ -0.0005617500000000, -0.0005156500000000, 0.0011498400000000 ] - [ 0.0024328500000000, 0.0058951200000000, 0.0070575400000000 ] - [ -0.0029160100000000, 0.0027899500000000, 0.0053402400000000 ] - [ -0.0007926500000000, 0.0008418800000000, -0.0008195100000000 ] - [ 0.0000394300000000, 0.0009107900000000, -0.0010232500000000 ] - [ 0.0260071500000000, 0.0100362400000000, 0.0277050900000000 ] - [ -0.0023835000000000, -0.0002257900000000, -0.0009394900000000 ] - [ -0.0008279700000000, -0.0001233900000000, 0.0003047400000000 ] - [ 0.0041426600000000, 0.0012383700000000, 0.0051919200000000 ] - [ -0.0028808100000000, -0.0026528200000000, 0.0063298800000000 ] - [ 0.0048948900000000, -0.0023473400000000, 0.0040518500000000 ] - [ -0.0000294700000000, -0.0002349500000000, -0.0019665200000000 ] - [ -0.0032430800000000, -0.0035554700000000, -0.0077890500000000 ] - [ 0.0055527600000000, 0.0122563700000000, -0.0074883600000000 ] - [ 0.0016936700000000, 0.0020644000000000, -0.0038078600000000 ] - [ -0.0009718200000000, -0.0010344000000000, 0.0020943500000000 ] - [ -0.0005797900000000, -0.0009054100000000, 0.0033503600000000 ] - [ -0.0015780300000000, -0.0018669900000000, 0.0037197400000000 ] - [ -0.0011090800000000, -0.0008895400000000, 0.0031394800000000 ] - [ -0.0533793800000000, -0.1754906500000000, -0.2248720500000000 ] - [ 0.0000542300000000, -0.0011182500000000, -0.0020886600000000 ] - [ -0.0011089100000000, -0.0012849800000000, -0.0025541000000000 ] - [ 0.0027781600000000, 0.0019888400000000, -0.0011175000000000 ] - [ 0.0001683500000000, 0.0006859600000000, 0.0029902700000000 ] - [ 0.0010403800000000, 0.0009559400000000, 0.0023809100000000 ] - [ -0.0001724000000000, 0.0012386700000000, 0.0017072600000000 ] - [ 0.0009795200000000, 0.0027595100000000, 0.0032212400000000 ] - [ 0.0001361900000000, -0.0002755800000000, -0.0010661400000000 ] - [ 0.0009408000000000, 0.0008852700000000, -0.0003910600000000 ] - [ -0.0213893800000000, 0.0101200800000000, 0.0222913000000000 ] - [ 0.0055230700000000, 0.0010792600000000, -0.0027871600000000 ] - [ -0.0032325600000000, 0.0006254900000000, 0.0035854500000000 ] - [ 0.0008590100000000, 0.0004906700000000, 0.0001701200000000 ] - [ -0.0014371100000000, -0.0019840200000000, 0.0034828200000000 ] - [ -0.0001562500000000, -0.0005670200000000, 0.0007501900000000 ] - [ -0.0011869000000000, -0.0000423000000000, -0.0010754400000000 ] - [ 0.0275351400000000, 0.0022549400000000, 0.0225888700000000 ] - [ -0.0005256200000000, 0.0019273000000000, -0.0027952600000000 ] - [ -0.0021412600000000, 0.0047188600000000, -0.0004241800000000 ] - [ 0.0035430400000000, -0.0029461300000000, 0.0035768700000000 ] - [ 0.0005252900000000, -0.0030082400000000, 0.0034763300000000 ] - [ -0.0004803800000000, 0.0013021900000000, 0.0007554600000000 ] - [ -0.0004400300000000, 0.0005607200000000, 0.0001741500000000 ] - [ 0.0013952100000000, 0.0003077200000000, 0.0038140800000000 ] - [ -0.0030904700000000, -0.0034148600000000, 0.0002672600000000 ] - [ 0.0073211500000000, 0.0643949000000000, 0.1086629400000000 ] - [ -0.0024708600000000, -0.0016616300000000, 0.0062853800000000 ] - [ 0.0033768400000000, 0.0003353300000000, -0.0032973100000000 ] - [ -0.0030456800000000, -0.0000084900000000, -0.0057689200000000 ] - [ 0.0004834100000000, 0.0030863800000000, -0.0081529100000000 ] - [ -0.0020698300000000, 0.0012583400000000, -0.0059289100000000 ] - [ 0.0004773000000000, -0.0018293700000000, 0.0012527900000000 ] - [ 0.0009882100000000, -0.0075817000000000, -0.0132811000000000 ] - [ 0.0048524400000000, 0.0034135000000000, 0.0023668400000000 ] - [ -0.0097725200000000, 0.0193881900000000, -0.0084684000000000 ] - [ 0.0003341700000000, -0.0015651600000000, 0.0001468500000000 ] - [ 0.0002970000000000, 0.0001969300000000, 0.0007729300000000 ] - [ -0.0222286600000000, -0.0006294000000000, -0.0050940800000000 ] - [ 0.0112313400000000, 0.0072582800000000, -0.0133112300000000 ] - [ 0.0005433900000000, 0.0002370300000000, 0.0031187000000000 ] - [ 0.0233371300000000, 0.0364000300000000, 0.0510668800000000 ] - [ -0.0088201300000000, -0.0021687300000000, 0.0130261900000000 ] - [ -0.0004769500000000, 0.0003349500000000, 0.0084315600000000 ] - [ -0.0013584500000000, 0.0013497600000000, -0.0051635900000000 ] - [ 0.0006520900000000, 0.0018874400000000, -0.0059643900000000 ] - [ 0.0042465300000000, -0.0058173200000000, -0.0066205500000000 ] - [ 0.0027616400000000, -0.0034310900000000, -0.0036150800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004791500000000, -0.0004057100000000, 0.0008516800000000 ] - [ -0.0006189100000000, -0.0292558000000000, -0.0145107500000000 ] - [ -0.0015771500000000, 0.0029587500000000, 0.0036683600000000 ] - [ -0.0029709500000000, 0.0052817000000000, 0.0029558200000000 ] - [ -0.0000332000000000, 0.0000532000000000, -0.0009218500000000 ] - [ 0.0005817800000000, 0.0005655000000000, -0.0011315000000000 ] - [ -0.0024581500000000, -0.0059284100000000, -0.0071214100000000 ] - [ 0.0029463700000000, -0.0027786900000000, -0.0053774100000000 ] - [ 0.0008032300000000, -0.0008771700000000, 0.0008042800000000 ] - [ 0.0000044200000000, -0.0009663800000000, 0.0010492000000000 ] - [ -0.0264502000000000, -0.0102935300000000, -0.0285368700000000 ] - [ 0.0024184100000000, 0.0002142800000000, 0.0009233300000000 ] - [ 0.0008463100000000, 0.0000963600000000, -0.0003333600000000 ] - [ -0.0041526500000000, -0.0012735700000000, -0.0052487900000000 ] - [ 0.0028638900000000, 0.0026235600000000, -0.0062819100000000 ] - [ -0.0048797800000000, 0.0023241900000000, -0.0040812900000000 ] - [ 0.0000082800000000, 0.0002354400000000, 0.0019796200000000 ] - [ 0.0029666400000000, 0.0032262800000000, 0.0079759500000000 ] - [ -0.0056269600000000, -0.0125201100000000, 0.0075938500000000 ] - [ -0.0017331700000000, -0.0020761000000000, 0.0038341100000000 ] - [ 0.0009425300000000, 0.0010481100000000, -0.0020989000000000 ] - [ 0.0005519600000000, 0.0009129200000000, -0.0033584200000000 ] - [ 0.0015532800000000, 0.0018606000000000, -0.0037196300000000 ] - [ 0.0010815900000000, 0.0008850000000000, -0.0031398800000000 ] - [ 0.0534640200000000, 0.1807000600000000, 0.2304080300000000 ] - [ -0.0000451300000000, 0.0010231900000000, 0.0021005100000000 ] - [ 0.0011275600000000, 0.0011675100000000, 0.0025537600000000 ] - [ -0.0028166000000000, -0.0022129600000000, 0.0010793200000000 ] - [ -0.0001425800000000, -0.0007880100000000, -0.0030079100000000 ] - [ -0.0010275200000000, -0.0010674000000000, -0.0023974800000000 ] - [ 0.0001862800000000, -0.0013563100000000, -0.0017170100000000 ] - [ -0.0009701400000000, -0.0028860900000000, -0.0032415500000000 ] - [ -0.0000361400000000, 0.0003512800000000, 0.0010624800000000 ] - [ -0.0009297200000000, -0.0008416700000000, 0.0004456100000000 ] - [ 0.0219125200000000, -0.0103506300000000, -0.0226440200000000 ] - [ -0.0055001100000000, -0.0010115500000000, 0.0028049700000000 ] - [ 0.0033464400000000, -0.0005578900000000, -0.0036207700000000 ] - [ -0.0007757800000000, -0.0004160600000000, -0.0001816900000000 ] - [ 0.0015307600000000, 0.0020633800000000, -0.0035046400000000 ] - [ 0.0002421600000000, 0.0006421100000000, -0.0007604600000000 ] - [ 0.0010909100000000, 0.0000822300000000, 0.0010543600000000 ] - [ -0.0271800000000000, -0.0020692200000000, -0.0223353200000000 ] - [ 0.0004260000000000, -0.0019154800000000, 0.0027974300000000 ] - [ 0.0020475400000000, -0.0046943300000000, 0.0004143700000000 ] - [ -0.0036809300000000, 0.0030074700000000, -0.0036299400000000 ] - [ -0.0006210300000000, 0.0030768200000000, -0.0035089300000000 ] - [ 0.0003909700000000, -0.0012939800000000, -0.0007556200000000 ] - [ 0.0003565400000000, -0.0005431900000000, -0.0001790600000000 ] - [ -0.0014111400000000, -0.0002358400000000, -0.0038042300000000 ] - [ 0.0031370000000000, 0.0037121600000000, -0.0003825300000000 ] - [ -0.0082454000000000, -0.0701609100000000, -0.1137637000000000 ] - [ 0.0024962400000000, 0.0017222900000000, -0.0063136100000000 ] - [ -0.0033973600000000, -0.0002786100000000, 0.0033330800000000 ] - [ 0.0030711600000000, 0.0000538300000000, 0.0058188700000000 ] - [ -0.0004989900000000, -0.0030242600000000, 0.0081834500000000 ] - [ 0.0020819500000000, -0.0011971200000000, 0.0059626600000000 ] - [ -0.0005375900000000, 0.0018208800000000, -0.0012272300000000 ] - [ -0.0010611400000000, 0.0076487500000000, 0.0133898700000000 ] - [ -0.0049183800000000, -0.0034623200000000, -0.0023209400000000 ] - [ 0.0097288300000000, -0.0194246100000000, 0.0085093400000000 ] - [ -0.0003624200000000, 0.0015540600000000, -0.0001775800000000 ] - [ -0.0004031400000000, -0.0002350300000000, -0.0007997200000000 ] - [ 0.0223074300000000, 0.0006184700000000, 0.0051599800000000 ] - [ -0.0113865100000000, -0.0073640500000000, 0.0134612100000000 ] - [ -0.0004914900000000, -0.0002893700000000, -0.0031140100000000 ] - [ -0.0225156500000000, -0.0352237400000000, -0.0508469500000000 ] - [ 0.0090029100000000, 0.0022102500000000, -0.0130905400000000 ] - [ 0.0005233800000000, -0.0003488500000000, -0.0084530300000000 ] - [ 0.0014331300000000, -0.0014114100000000, 0.0052035300000000 ] - [ -0.0005991400000000, -0.0019562600000000, 0.0059927700000000 ] - [ -0.0042117700000000, 0.0058327400000000, 0.0066422600000000 ] - [ -0.0027263600000000, 0.0034192800000000, 0.0036263900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0053680700000000, 0.0029754800000000, 0.0086693400000000 ] - [ -0.0021374500000000, 0.0012475400000000, -0.0060760100000000 ] - [ -0.0003019800000000, -0.0016713700000000, 0.0002365500000000 ] - [ 0.0008661900000000, -0.0034374100000000, -0.0027092500000000 ] - [ -0.0062378600000000, -0.0116921100000000, -0.0140084400000000 ] - [ -0.0130138700000000, 0.0134223000000000, 0.0228731800000000 ] - [ -0.0011447700000000, 0.0002492300000000, 0.0002573800000000 ] - [ 0.0031004700000000, 0.0006108200000000, -0.0006643100000000 ] - [ 0.1301249000000000, -0.0671663900000000, 0.1134999800000000 ] - [ -0.0268674400000000, -0.0003330700000000, -0.0039704200000000 ] - [ 0.0022921000000000, 0.0032819100000000, -0.0002543000000000 ] - [ -0.0014943000000000, -0.0022801500000000, 0.0000052200000000 ] - [ 0.0026830700000000, 0.0015044700000000, 0.0014423100000000 ] - [ -0.0025449600000000, -0.0015337200000000, -0.0015456400000000 ] - [ 0.0025949800000000, 0.0002065000000000, 0.0013518200000000 ] - [ -0.0020967200000000, -0.0012441100000000, -0.0007573000000000 ] - [ 0.0501025600000000, 0.0596027000000000, -0.0253790500000000 ] - [ -0.0065609200000000, 0.0005362400000000, -0.0012449100000000 ] - [ -0.0014466400000000, 0.0038029400000000, 0.0004430000000000 ] - [ -0.0015983000000000, -0.0082209000000000, -0.0008348200000000 ] - [ 0.0037856400000000, 0.0006434900000000, -0.0025772800000000 ] - [ -0.0061289200000000, -0.0005518800000000, 0.0046183800000000 ] - [ 0.0005990600000000, 0.0022667500000000, -0.0015600600000000 ] - [ -0.0007056500000000, -0.0038518100000000, 0.0039450200000000 ] - [ 0.0012363400000000, 0.0040303000000000, 0.0014029500000000 ] - [ -0.0039088200000000, -0.0072484800000000, -0.0031197600000000 ] - [ 0.0325675100000000, 0.0117802400000000, 0.0073464900000000 ] - [ -0.0049460300000000, -0.0025285000000000, -0.0024898600000000 ] - [ 0.0011029200000000, 0.0047154600000000, 0.0033883000000000 ] - [ -0.0010455500000000, -0.0046602400000000, -0.0030643700000000 ] - [ 0.0046866500000000, 0.0024910800000000, 0.0004920700000000 ] - [ -0.0032520900000000, -0.0023531700000000, -0.0020826300000000 ] - [ 0.1832038600000000, -0.0198219500000000, -0.0455301000000000 ] - [ -0.0256070600000000, -0.0018258500000000, 0.0063709300000000 ] - [ 0.0005185700000000, 0.0024585400000000, -0.0004880900000000 ] - [ -0.0012053800000000, -0.0027137000000000, -0.0000559800000000 ] - [ 0.0038102800000000, -0.0000657700000000, -0.0019868300000000 ] - [ -0.0041761900000000, 0.0002121900000000, 0.0029288100000000 ] - [ 0.0009136200000000, 0.0006131300000000, -0.0004975700000000 ] - [ -0.0013277700000000, -0.0016973600000000, 0.0015950800000000 ] - [ 0.0017513400000000, -0.0081753100000000, 0.0106241800000000 ] - [ -0.0014711200000000, 0.0018261500000000, -0.0015407100000000 ] - [ -0.0012987400000000, 0.0016368300000000, -0.0000016100000000 ] - [ 0.0018770800000000, -0.0008870700000000, 0.0006929700000000 ] - [ 0.0035631300000000, -0.0040382100000000, 0.0005248400000000 ] - [ -0.0038833500000000, 0.0044526600000000, -0.0018405700000000 ] - [ -0.0104012100000000, 0.0070475400000000, -0.0071218800000000 ] - [ 0.0073095700000000, -0.0208721000000000, 0.0217329400000000 ] - [ -0.5107288000000000, -0.0177316500000000, -0.0348195300000000 ] - [ 0.0318552700000000, -0.0031364100000000, 0.0074161200000000 ] - [ -0.0008783400000000, -0.0094152600000000, 0.0002122100000000 ] - [ 0.0060515400000000, 0.0139345500000000, 0.0004323900000000 ] - [ -0.0065594400000000, -0.0023002600000000, 0.0008052500000000 ] - [ 0.0076181600000000, 0.0045949000000000, -0.0005151700000000 ] - [ -0.0032795500000000, -0.0039832600000000, -0.0027532200000000 ] - [ 0.0043267000000000, 0.0050288200000000, 0.0013707700000000 ] - [ -0.0000276600000000, -0.0073482700000000, -0.0090841400000000 ] - [ 0.0001448100000000, 0.0048946100000000, 0.0075984700000000 ] - [ -0.0044334000000000, 0.0062212800000000, -0.0036147700000000 ] - [ 0.0012516100000000, -0.0000755400000000, 0.0026696400000000 ] - [ 0.0722535500000000, 0.0005866400000000, 0.0360696600000000 ] - [ 0.0737723500000000, 0.0251693100000000, -0.0733947200000000 ] - [ -0.0048703700000000, 0.0030331900000000, -0.0015490400000000 ] - [ 0.0009083900000000, -0.0040243400000000, 0.0024064100000000 ] - [ 0.0281863700000000, 0.0248926200000000, -0.0298249200000000 ] - [ 0.0044484800000000, -0.0084183500000000, 0.0036704600000000 ] - [ 0.0045695200000000, 0.0019153800000000, 0.0001735300000000 ] - [ 0.0041089800000000, 0.0146677600000000, 0.0132940400000000 ] - [ -0.0091492500000000, 0.0126140400000000, 0.0083866000000000 ] - [ 0.0111177700000000, -0.0151928400000000, -0.0067400300000000 ] - [ 0.0071013100000000, -0.0033260800000000, 0.0072156800000000 ] - [ -0.0163067000000000, 0.0046552700000000, -0.0124656600000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0053004700000000, -0.0029029300000000, -0.0086530400000000 ] - [ 0.0021211700000000, -0.0012223000000000, 0.0059917500000000 ] - [ 0.0003232500000000, 0.0016838400000000, -0.0002416400000000 ] - [ -0.0008663600000000, 0.0035709500000000, 0.0027719300000000 ] - [ 0.0061912900000000, 0.0116561200000000, 0.0139766800000000 ] - [ 0.0129771300000000, -0.0133609500000000, -0.0228746700000000 ] - [ 0.0011440400000000, -0.0002121300000000, -0.0002523800000000 ] - [ -0.0030856600000000, -0.0005843200000000, 0.0006714800000000 ] - [ -0.1321617700000000, 0.0699931900000000, -0.1187018300000000 ] - [ 0.0269565800000000, 0.0003660900000000, 0.0039566400000000 ] - [ -0.0022504200000000, -0.0032833400000000, 0.0002400700000000 ] - [ 0.0015052500000000, 0.0022614000000000, -0.0000358100000000 ] - [ -0.0026733900000000, -0.0015314000000000, -0.0014553700000000 ] - [ 0.0025537100000000, 0.0014977800000000, 0.0015068800000000 ] - [ -0.0025676500000000, -0.0002257400000000, -0.0013785200000000 ] - [ 0.0021215200000000, 0.0012264500000000, 0.0007451000000000 ] - [ -0.0491368500000000, -0.0595621200000000, 0.0250154000000000 ] - [ 0.0065142600000000, -0.0005392800000000, 0.0012426000000000 ] - [ 0.0014187200000000, -0.0038251700000000, -0.0004394900000000 ] - [ 0.0016390900000000, 0.0082367700000000, 0.0007921600000000 ] - [ -0.0038095500000000, -0.0006430800000000, 0.0025803700000000 ] - [ 0.0060985300000000, 0.0005460900000000, -0.0046092000000000 ] - [ -0.0006309700000000, -0.0022656300000000, 0.0015618900000000 ] - [ 0.0006718500000000, 0.0038275500000000, -0.0039211000000000 ] - [ -0.0012201600000000, -0.0041220000000000, -0.0014037900000000 ] - [ 0.0038768600000000, 0.0071293800000000, 0.0031097800000000 ] - [ -0.0326828700000000, -0.0125778500000000, -0.0081956800000000 ] - [ 0.0049538800000000, 0.0024010500000000, 0.0024755200000000 ] - [ -0.0010803700000000, -0.0048153100000000, -0.0033851900000000 ] - [ 0.0010602900000000, 0.0045372900000000, 0.0030524500000000 ] - [ -0.0046595200000000, -0.0025912900000000, -0.0004879300000000 ] - [ 0.0032561500000000, 0.0022338300000000, 0.0020679900000000 ] - [ -0.1691137700000000, 0.0187137000000000, 0.0395504400000000 ] - [ 0.0256759200000000, 0.0018847100000000, -0.0063257800000000 ] - [ -0.0004408700000000, -0.0023771300000000, 0.0004848200000000 ] - [ 0.0012947000000000, 0.0027852300000000, 0.0000357800000000 ] - [ -0.0037019500000000, 0.0001338600000000, 0.0019669100000000 ] - [ 0.0042499000000000, -0.0001353200000000, -0.0029296700000000 ] - [ -0.0008336800000000, -0.0005309200000000, 0.0004982600000000 ] - [ 0.0014128600000000, 0.0017599500000000, -0.0015936200000000 ] - [ -0.0018321200000000, 0.0081624900000000, -0.0105613700000000 ] - [ 0.0013498300000000, -0.0017514300000000, 0.0015087800000000 ] - [ 0.0011962000000000, -0.0016019700000000, -0.0000239500000000 ] - [ -0.0019039000000000, 0.0008938100000000, -0.0006627400000000 ] - [ -0.0036554600000000, 0.0040581200000000, -0.0005426000000000 ] - [ 0.0037822700000000, -0.0044071700000000, 0.0018272100000000 ] - [ 0.0102269200000000, -0.0069829300000000, 0.0070953400000000 ] - [ -0.0073954800000000, 0.0208419900000000, -0.0216347600000000 ] - [ 0.4975511500000000, 0.0168155300000000, 0.0477482000000000 ] - [ -0.0319033500000000, 0.0032313100000000, -0.0073864300000000 ] - [ 0.0009011800000000, 0.0094612600000000, -0.0002191800000000 ] - [ -0.0060307500000000, -0.0138706100000000, -0.0004024200000000 ] - [ 0.0065395500000000, 0.0023570700000000, -0.0007980900000000 ] - [ -0.0075914700000000, -0.0045300200000000, 0.0005385500000000 ] - [ 0.0032837000000000, 0.0040333200000000, 0.0027597800000000 ] - [ -0.0043107700000000, -0.0049423300000000, -0.0013646000000000 ] - [ -0.0000050500000000, 0.0073209100000000, 0.0091191300000000 ] - [ -0.0002381500000000, -0.0048270400000000, -0.0075267500000000 ] - [ 0.0043523400000000, -0.0062153900000000, 0.0036341300000000 ] - [ -0.0012992800000000, -0.0000015700000000, -0.0026759400000000 ] - [ -0.0722738800000000, -0.0004978300000000, -0.0365157800000000 ] - [ -0.0731292000000000, -0.0253005400000000, 0.0730253800000000 ] - [ 0.0047752300000000, -0.0030482200000000, 0.0015614000000000 ] - [ -0.0009600300000000, 0.0039846600000000, -0.0023750200000000 ] - [ -0.0280319200000000, -0.0250076000000000, 0.0299776600000000 ] - [ -0.0043468600000000, 0.0083110300000000, -0.0036203900000000 ] - [ -0.0045233300000000, -0.0019224100000000, -0.0001318100000000 ] - [ -0.0043172500000000, -0.0148139900000000, -0.0133259500000000 ] - [ 0.0091917600000000, -0.0126305700000000, -0.0083637200000000 ] - [ -0.0110486700000000, 0.0151144100000000, 0.0067208000000000 ] - [ -0.0070326000000000, 0.0032875200000000, -0.0071892200000000 ] - [ 0.0162777800000000, -0.0046588200000000, 0.0123941200000000 ]- atom: 49 displacement: [ -0.0050000000037493, 0.0086602540356797, 0.0000000000000000 ] forces: - [ -0.0136789600000000, 0.0133953800000000, 0.0168301000000000 ] - [ 0.0017189200000000, 0.0042184300000000, 0.0056159800000000 ] - [ 0.0016905300000000, -0.0035606700000000, -0.0018934300000000 ] - [ 0.0007151400000000, -0.0104202300000000, -0.0062058500000000 ] - [ 0.0071081800000000, 0.0145358600000000, 0.0162885600000000 ] - [ 0.0068303200000000, -0.0061591100000000, -0.0108440200000000 ] - [ 0.0012514100000000, -0.0023739300000000, -0.0015211200000000 ] - [ -0.0022974900000000, -0.0019912700000000, 0.0008222800000000 ] - [ -0.1277914100000000, 0.1063627000000000, -0.1384795000000000 ] - [ 0.0173479600000000, 0.0000001400000000, 0.0016864600000000 ] - [ 0.0022413900000000, -0.0060970000000000, -0.0001195200000000 ] - [ -0.0024447100000000, -0.0019646500000000, -0.0011258900000000 ] - [ 0.0035972100000000, 0.0023419600000000, 0.0012244400000000 ] - [ -0.0011433100000000, 0.0021319500000000, 0.0000998600000000 ] - [ 0.0020347200000000, -0.0014917600000000, 0.0018141400000000 ] - [ -0.0018587600000000, -0.0013470600000000, -0.0012416500000000 ] - [ 0.0268854400000000, 0.1915629900000000, -0.0795520600000000 ] - [ 0.0037331300000000, 0.0006353400000000, -0.0004435200000000 ] - [ 0.0044130600000000, -0.0049233600000000, -0.0010017700000000 ] - [ -0.0128117400000000, -0.0141429600000000, 0.0061079600000000 ] - [ -0.0028434400000000, 0.0011570300000000, 0.0024174400000000 ] - [ 0.0029045000000000, -0.0000018200000000, -0.0019702500000000 ] - [ 0.0001946800000000, -0.0021742700000000, 0.0018525200000000 ] - [ -0.0007569400000000, 0.0010266800000000, -0.0014037200000000 ] - [ 0.0021243100000000, -0.0034988900000000, -0.0004788500000000 ] - [ -0.0101522600000000, -0.0194758800000000, -0.0015280600000000 ] - [ -0.0109011500000000, 0.0683321300000000, 0.0557951800000000 ] - [ 0.0024269500000000, 0.0010807200000000, -0.0002177400000000 ] - [ 0.0002224600000000, -0.0023053300000000, -0.0014316500000000 ] - [ -0.0010166400000000, 0.0031941600000000, 0.0015001100000000 ] - [ -0.0021965100000000, -0.0005348600000000, 0.0023927900000000 ] - [ 0.0016484800000000, 0.0014368900000000, 0.0020988000000000 ] - [ -0.1016149400000000, 0.0399959000000000, 0.0220970900000000 ] - [ 0.0246370100000000, 0.0042458800000000, -0.0089028000000000 ] - [ 0.0021491500000000, -0.0035726900000000, 0.0005238900000000 ] - [ -0.0024659700000000, -0.0031929700000000, -0.0005098500000000 ] - [ -0.0016101800000000, 0.0015100700000000, 0.0006194000000000 ] - [ -0.0016813800000000, 0.0014521900000000, 0.0042181200000000 ] - [ 0.0018898600000000, -0.0010272200000000, -0.0013962600000000 ] - [ -0.0019169400000000, -0.0016208300000000, 0.0027398600000000 ] - [ 0.0026311500000000, -0.0126067500000000, 0.0116776300000000 ] - [ 0.0016807300000000, -0.0036744500000000, 0.0011639600000000 ] - [ 0.0004677700000000, 0.0027735300000000, -0.0003780000000000 ] - [ -0.0120568100000000, 0.0025328600000000, -0.0119617100000000 ] - [ -0.0045300800000000, 0.0028363600000000, -0.0054142500000000 ] - [ 0.0025308600000000, -0.0030976200000000, 0.0013254700000000 ] - [ 0.0080244000000000, -0.0063431700000000, 0.0060889400000000 ] - [ -0.0058875400000000, 0.0135633700000000, -0.0119465600000000 ] - [ 0.2384496400000000, -0.4572994700000000, 0.1298930100000000 ] - [ -0.0187365200000000, 0.0016030700000000, -0.0017665800000000 ] - [ -0.0077135600000000, 0.0137323000000000, -0.0015825400000000 ] - [ 0.0090009600000000, 0.0179188900000000, 0.0046666000000000 ] - [ 0.0012605600000000, -0.0005403000000000, -0.0036880000000000 ] - [ 0.0001420300000000, -0.0020720100000000, -0.0010260900000000 ] - [ -0.0018243700000000, 0.0030612900000000, -0.0003101900000000 ] - [ 0.0021552500000000, -0.0013622700000000, -0.0019861600000000 ] - [ -0.0050790900000000, -0.0135141800000000, -0.0085974900000000 ] - [ 0.0062947500000000, -0.0151294700000000, -0.0006771100000000 ] - [ -0.0045494000000000, 0.0101722700000000, -0.0043798000000000 ] - [ -0.0003432800000000, 0.0079494600000000, 0.0053818000000000 ] - [ -0.0558218600000000, 0.0002396900000000, -0.0235499200000000 ] - [ -0.0339458400000000, -0.0147530300000000, 0.0396627200000000 ] - [ 0.0013447900000000, 0.0058477900000000, 0.0066739100000000 ] - [ 0.0009303700000000, 0.0057855800000000, -0.0016877000000000 ] - [ 0.0274678700000000, 0.0262516100000000, -0.0348621900000000 ] - [ -0.0057383700000000, 0.0036012400000000, -0.0049232600000000 ] - [ -0.0054832800000000, -0.0003315700000000, 0.0053026400000000 ] - [ 0.0297696800000000, 0.0504363100000000, 0.0233987600000000 ] - [ 0.0142566000000000, -0.0155597700000000, -0.0026531600000000 ] - [ -0.0065422700000000, 0.0074707400000000, 0.0028651800000000 ] - [ -0.0067182500000000, 0.0045741900000000, -0.0060842900000000 ] - [ 0.0099810900000000, -0.0008061500000000, 0.0028969300000000 ]- atom: 49 displacement: [ 0.0050000000037493, -0.0086602540356797, 0.0000000000000000 ] forces: - [ 0.0136800200000000, -0.0133691200000000, -0.0168922600000000 ] - [ -0.0017313800000000, -0.0042283800000000, -0.0056565500000000 ] - [ -0.0016689000000000, 0.0035871100000000, 0.0018765400000000 ] - [ -0.0007325000000000, 0.0105284200000000, 0.0062354900000000 ] - [ -0.0071300800000000, -0.0145871400000000, -0.0163135800000000 ] - [ -0.0068071600000000, 0.0061440600000000, 0.0107939100000000 ] - [ -0.0012458400000000, 0.0024223800000000, 0.0015381300000000 ] - [ 0.0022870600000000, 0.0020310300000000, -0.0008012700000000 ] - [ 0.1238812400000000, -0.1043844400000000, 0.1319036900000000 ] - [ -0.0171832600000000, 0.0000019300000000, -0.0017119600000000 ] - [ -0.0022140600000000, 0.0061205700000000, 0.0001191000000000 ] - [ 0.0024551000000000, 0.0019438000000000, 0.0010942100000000 ] - [ -0.0035938500000000, -0.0023658400000000, -0.0012511700000000 ] - [ 0.0011719700000000, -0.0021607100000000, -0.0001278100000000 ] - [ -0.0020155000000000, 0.0014721500000000, -0.0018488000000000 ] - [ 0.0018842500000000, 0.0013330300000000, 0.0012205300000000 ] - [ -0.0301705200000000, -0.1977289900000000, 0.0831494300000000 ] - [ -0.0037831800000000, -0.0006714900000000, 0.0004687400000000 ] - [ -0.0044013300000000, 0.0049037100000000, 0.0009812900000000 ] - [ 0.0128068700000000, 0.0141705100000000, -0.0061389500000000 ] - [ 0.0028128400000000, -0.0011714400000000, -0.0024126800000000 ] - [ -0.0029239000000000, -0.0000064000000000, 0.0019668100000000 ] - [ -0.0002296100000000, 0.0021699100000000, -0.0018468100000000 ] - [ 0.0007272800000000, -0.0010274700000000, 0.0014070300000000 ] - [ -0.0021362600000000, 0.0033765200000000, 0.0004555300000000 ] - [ 0.0101135300000000, 0.0192813500000000, 0.0015334000000000 ] - [ 0.0116403700000000, -0.0664551300000000, -0.0529005200000000 ] - [ -0.0023911500000000, -0.0011694300000000, 0.0002321400000000 ] - [ -0.0002035700000000, 0.0021880700000000, 0.0014242900000000 ] - [ 0.0010434500000000, -0.0033092900000000, -0.0015041300000000 ] - [ 0.0022134000000000, 0.0004268900000000, -0.0024080100000000 ] - [ -0.0016248800000000, -0.0015397100000000, -0.0021025500000000 ] - [ 0.1055861600000000, -0.0393659600000000, -0.0237668600000000 ] - [ -0.0245236500000000, -0.0041672600000000, 0.0089165900000000 ] - [ -0.0020888800000000, 0.0036308600000000, -0.0005107700000000 ] - [ 0.0025890000000000, 0.0032881900000000, 0.0004900100000000 ] - [ 0.0017032600000000, -0.0014400200000000, -0.0006306200000000 ] - [ 0.0017736200000000, -0.0013754800000000, -0.0042394300000000 ] - [ -0.0018126200000000, 0.0011082200000000, 0.0013957800000000 ] - [ 0.0020083400000000, 0.0016923900000000, -0.0027468500000000 ] - [ -0.0027029800000000, 0.0126030600000000, -0.0116683200000000 ] - [ -0.0017954200000000, 0.0037237900000000, -0.0011863500000000 ] - [ -0.0005679800000000, -0.0027331000000000, 0.0003464000000000 ] - [ 0.0120403900000000, -0.0025280400000000, 0.0120134500000000 ] - [ 0.0044588900000000, -0.0028239600000000, 0.0054282000000000 ] - [ -0.0026256900000000, 0.0031154700000000, -0.0013264700000000 ] - [ -0.0081316000000000, 0.0063970100000000, -0.0060776800000000 ] - [ 0.0057744400000000, -0.0135029900000000, 0.0119176000000000 ] - [ -0.2355674000000000, 0.4593074400000000, -0.1283041300000000 ] - [ 0.0186583700000000, -0.0015021200000000, 0.0017165000000000 ] - [ 0.0077473300000000, -0.0136701600000000, 0.0016079500000000 ] - [ -0.0090360200000000, -0.0178624000000000, -0.0046117800000000 ] - [ -0.0012535900000000, 0.0006113000000000, 0.0037126500000000 ] - [ -0.0001534300000000, 0.0021214500000000, 0.0010502000000000 ] - [ 0.0018385500000000, -0.0030006000000000, 0.0003291800000000 ] - [ -0.0021593300000000, 0.0014174100000000, 0.0020005900000000 ] - [ 0.0050640500000000, 0.0135217600000000, 0.0086669300000000 ] - [ -0.0063920400000000, 0.0151744500000000, 0.0007038800000000 ] - [ 0.0044882200000000, -0.0102018900000000, 0.0044330400000000 ] - [ 0.0002923300000000, -0.0080026900000000, -0.0053832500000000 ] - [ 0.0555523900000000, -0.0003695700000000, 0.0232250000000000 ] - [ 0.0339413200000000, 0.0147177300000000, -0.0395370000000000 ] - [ -0.0014590200000000, -0.0059250900000000, -0.0067043600000000 ] - [ -0.0009454900000000, -0.0057947400000000, 0.0016677600000000 ] - [ -0.0276914200000000, -0.0264332900000000, 0.0351308400000000 ] - [ 0.0058595400000000, -0.0036106300000000, 0.0049636300000000 ] - [ 0.0054833900000000, 0.0002633300000000, -0.0052488700000000 ] - [ -0.0296979800000000, -0.0505181500000000, -0.0232394200000000 ] - [ -0.0142290800000000, 0.0155651800000000, 0.0026407900000000 ] - [ 0.0065849800000000, -0.0074756100000000, -0.0028595400000000 ] - [ 0.0067785300000000, -0.0046199400000000, 0.0060849100000000 ] - [ -0.0099199500000000, 0.0007381800000000, -0.0028834000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0079210900000000, -0.0040432500000000, -0.0105962900000000 ] - [ -0.0076698100000000, 0.0047227700000000, 0.0008596200000000 ] - [ -0.0020916900000000, 0.0020473700000000, 0.0008108600000000 ] - [ 0.0019508300000000, -0.0179004300000000, -0.0125591800000000 ] - [ -0.0058768600000000, -0.0125690900000000, -0.0183703600000000 ] - [ 0.0052727200000000, -0.0052195700000000, -0.0073080000000000 ] - [ -0.0009467500000000, 0.0018507200000000, 0.0002799600000000 ] - [ 0.0015067800000000, 0.0048734100000000, -0.0001083500000000 ] - [ 0.1161135500000000, -0.0843457700000000, 0.1882956900000000 ] - [ 0.0068813600000000, 0.0014817800000000, 0.0015143200000000 ] - [ 0.0002073200000000, -0.0008617300000000, 0.0041530800000000 ] - [ 0.0047590200000000, -0.0025336500000000, 0.0080078800000000 ] - [ -0.0022278100000000, 0.0011555200000000, -0.0102728100000000 ] - [ -0.0044622600000000, 0.0009521800000000, -0.0057675800000000 ] - [ -0.0017491200000000, 0.0011562400000000, -0.0036556300000000 ] - [ -0.0041017700000000, -0.0003443700000000, -0.0072982900000000 ] - [ -0.0290670900000000, -0.1092309200000000, 0.0855994200000000 ] - [ -0.0037971400000000, -0.0053663800000000, 0.0090970700000000 ] - [ -0.0002140500000000, 0.0002177600000000, 0.0053775400000000 ] - [ -0.0155565100000000, -0.0162951000000000, 0.0135192500000000 ] - [ 0.0032464400000000, 0.0024365300000000, -0.0083276500000000 ] - [ 0.0016732200000000, 0.0011532400000000, -0.0052091200000000 ] - [ 0.0014427400000000, 0.0033707600000000, -0.0053877000000000 ] - [ 0.0016230900000000, 0.0030718600000000, -0.0062516700000000 ] - [ -0.0004483400000000, 0.0018267900000000, 0.0038123100000000 ] - [ 0.0063350400000000, 0.0075497000000000, 0.0003284100000000 ] - [ 0.0026023800000000, 0.0639649000000000, 0.1140509300000000 ] - [ 0.0005210400000000, 0.0037899100000000, 0.0063079300000000 ] - [ -0.0001144300000000, -0.0025404000000000, -0.0033204200000000 ] - [ -0.0013223500000000, -0.0055327200000000, -0.0057865400000000 ] - [ -0.0005082700000000, -0.0016239500000000, -0.0081651600000000 ] - [ -0.0021380100000000, -0.0026812000000000, -0.0059600600000000 ] - [ -0.0523179900000000, 0.0044322500000000, 0.0509934800000000 ] - [ -0.0256772400000000, -0.0069552900000000, 0.0130511300000000 ] - [ -0.0002810600000000, 0.0009707400000000, 0.0031089000000000 ] - [ -0.0058542100000000, -0.0004484200000000, 0.0084312200000000 ] - [ 0.0025675900000000, 0.0016040000000000, -0.0059819400000000 ] - [ 0.0042041600000000, -0.0000590400000000, -0.0066336800000000 ] - [ 0.0039483900000000, -0.0003846300000000, -0.0051846200000000 ] - [ 0.0013369900000000, 0.0009363600000000, -0.0036221100000000 ] - [ -0.0025846300000000, 0.0054704300000000, -0.0051215700000000 ] - [ 0.0004231000000000, -0.0022539600000000, 0.0001543800000000 ] - [ 0.0026654000000000, -0.0023839700000000, 0.0007843000000000 ] - [ -0.0112570200000000, 0.0017802500000000, -0.0133730000000000 ] - [ 0.0019929600000000, -0.0068020700000000, 0.0023316300000000 ] - [ 0.0014853000000000, -0.0018746100000000, 0.0012291200000000 ] - [ -0.0128102100000000, 0.0101673200000000, -0.0133970600000000 ] - [ 0.0004843100000000, 0.0073660400000000, -0.0085345800000000 ] - [ -0.0383316900000000, 0.1205523200000000, -0.5292452500000000 ] - [ 0.0073613800000000, 0.0023116200000000, -0.0185180400000000 ] - [ 0.0002137800000000, -0.0016833900000000, -0.0080264000000000 ] - [ 0.0004190500000000, 0.0056542900000000, -0.0196972100000000 ] - [ 0.0008118300000000, -0.0037841300000000, 0.0189794300000000 ] - [ -0.0005278600000000, -0.0014739900000000, 0.0113785100000000 ] - [ -0.0027555200000000, -0.0019347300000000, 0.0080196500000000 ] - [ 0.0013631800000000, -0.0014886400000000, 0.0115235100000000 ] - [ -0.0057883700000000, 0.0063436300000000, 0.0148364000000000 ] - [ 0.0095330100000000, -0.0088414900000000, 0.0137253000000000 ] - [ 0.0038464800000000, -0.0055624100000000, 0.0063939400000000 ] - [ -0.0011450600000000, 0.0076560600000000, 0.0126574400000000 ] - [ 0.0646063500000000, 0.0029990700000000, 0.0355116300000000 ] - [ -0.0365939300000000, -0.0058202700000000, 0.0316954800000000 ] - [ 0.0012917700000000, 0.0049080800000000, -0.0120430500000000 ] - [ -0.0054578800000000, -0.0029701600000000, -0.0078469300000000 ] - [ -0.0234298200000000, -0.0285143400000000, 0.0354954000000000 ] - [ 0.0067384900000000, -0.0021089000000000, -0.0121037400000000 ] - [ -0.0016563800000000, -0.0018066300000000, -0.0078781200000000 ] - [ 0.0396435300000000, 0.0618296500000000, 0.0316527900000000 ] - [ -0.0086114700000000, 0.0154533500000000, 0.0148012600000000 ] - [ -0.0043876700000000, 0.0067192300000000, 0.0064015900000000 ] - [ 0.0054069500000000, -0.0062087000000000, 0.0126719000000000 ] - [ -0.0006403800000000, -0.0083278500000000, 0.0137094500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0079489600000000, 0.0041292600000000, 0.0106500000000000 ] - [ 0.0075883900000000, -0.0046528000000000, -0.0008649500000000 ] - [ 0.0020950700000000, -0.0020152500000000, -0.0007981500000000 ] - [ -0.0019629000000000, 0.0180018000000000, 0.0126136800000000 ] - [ 0.0059043400000000, 0.0126069200000000, 0.0183472500000000 ] - [ -0.0052744800000000, 0.0052312800000000, 0.0072410200000000 ] - [ 0.0009324900000000, -0.0017871900000000, -0.0002785000000000 ] - [ -0.0015070600000000, -0.0048623100000000, 0.0001027400000000 ] - [ -0.1232196700000000, 0.0894578000000000, -0.1952295000000000 ] - [ -0.0067290300000000, -0.0014766800000000, -0.0015500500000000 ] - [ -0.0001944600000000, 0.0008399200000000, -0.0041914500000000 ] - [ -0.0047440000000000, 0.0025135200000000, -0.0080473200000000 ] - [ 0.0022724300000000, -0.0011715100000000, 0.0102199000000000 ] - [ 0.0044679300000000, -0.0009792800000000, 0.0057261300000000 ] - [ 0.0017671900000000, -0.0011697800000000, 0.0036283800000000 ] - [ 0.0041369200000000, 0.0003304100000000, 0.0072889000000000 ] - [ 0.0286599300000000, 0.1070341200000000, -0.0860281100000000 ] - [ 0.0037613200000000, 0.0053484200000000, -0.0090603300000000 ] - [ 0.0001880700000000, -0.0002301900000000, -0.0053681600000000 ] - [ 0.0154891400000000, 0.0162161300000000, -0.0134915200000000 ] - [ -0.0032774400000000, -0.0024341400000000, 0.0083415500000000 ] - [ -0.0016924600000000, -0.0011579500000000, 0.0052043500000000 ] - [ -0.0014675700000000, -0.0033707000000000, 0.0053787100000000 ] - [ -0.0016567600000000, -0.0030801500000000, 0.0062498100000000 ] - [ 0.0004748300000000, -0.0019290600000000, -0.0038065300000000 ] - [ -0.0063955300000000, -0.0077470600000000, -0.0003228900000000 ] - [ -0.0016102600000000, -0.0580819500000000, -0.1083852800000000 ] - [ -0.0004902400000000, -0.0038870800000000, -0.0062912200000000 ] - [ 0.0001381400000000, 0.0024297800000000, 0.0033102200000000 ] - [ 0.0013564500000000, 0.0054452900000000, 0.0058012600000000 ] - [ 0.0005105000000000, 0.0014946600000000, 0.0081714400000000 ] - [ 0.0021483900000000, 0.0025556200000000, 0.0059318600000000 ] - [ 0.0534251700000000, -0.0044747300000000, -0.0509172300000000 ] - [ 0.0258792900000000, 0.0070221000000000, -0.0130635200000000 ] - [ 0.0003692100000000, -0.0008865400000000, -0.0031234900000000 ] - [ 0.0059371300000000, 0.0005311800000000, -0.0084524000000000 ] - [ -0.0024957500000000, -0.0015251400000000, 0.0059745000000000 ] - [ -0.0041107300000000, 0.0001436900000000, 0.0066293600000000 ] - [ -0.0038673200000000, 0.0004666300000000, 0.0051823100000000 ] - [ -0.0012555200000000, -0.0008527800000000, 0.0036195100000000 ] - [ 0.0024870100000000, -0.0054253100000000, 0.0051309000000000 ] - [ -0.0005439100000000, 0.0023108500000000, -0.0001689600000000 ] - [ -0.0027499100000000, 0.0024004100000000, -0.0007891200000000 ] - [ 0.0111917200000000, -0.0017940000000000, 0.0134010700000000 ] - [ -0.0020980600000000, 0.0068922300000000, -0.0023540600000000 ] - [ -0.0015806300000000, 0.0018994700000000, -0.0012502100000000 ] - [ 0.0126286400000000, -0.0100806700000000, 0.0132759000000000 ] - [ -0.0006214300000000, -0.0072737100000000, 0.0084468700000000 ] - [ 0.0444408100000000, -0.1297501000000000, 0.5306863900000000 ] - [ -0.0074377100000000, -0.0022119600000000, 0.0184819600000000 ] - [ -0.0002168700000000, 0.0017529500000000, 0.0080410300000000 ] - [ -0.0004161500000000, -0.0055420700000000, 0.0197374300000000 ] - [ -0.0007921600000000, 0.0038375300000000, -0.0189589900000000 ] - [ 0.0005264400000000, 0.0015343000000000, -0.0113336900000000 ] - [ 0.0027576200000000, 0.0019890300000000, -0.0079966100000000 ] - [ -0.0013722600000000, 0.0015384300000000, -0.0115276200000000 ] - [ 0.0056664600000000, -0.0063840400000000, -0.0148128400000000 ] - [ -0.0095498900000000, 0.0088486200000000, -0.0136675900000000 ] - [ -0.0038913800000000, 0.0055140400000000, -0.0063838400000000 ] - [ 0.0010894800000000, -0.0076870800000000, -0.0126537600000000 ] - [ -0.0651896200000000, -0.0028823700000000, -0.0355870500000000 ] - [ 0.0366628300000000, 0.0057393500000000, -0.0313875700000000 ] - [ -0.0013051500000000, -0.0050099500000000, 0.0121061700000000 ] - [ 0.0053971100000000, 0.0029446800000000, 0.0078932600000000 ] - [ 0.0233465100000000, 0.0282924700000000, -0.0356050500000000 ] - [ -0.0066387000000000, 0.0020220800000000, 0.0120458600000000 ] - [ 0.0016995400000000, 0.0017761100000000, 0.0078620900000000 ] - [ -0.0395577900000000, -0.0615165100000000, -0.0314272100000000 ] - [ 0.0086544200000000, -0.0155355800000000, -0.0148483100000000 ] - [ 0.0044260600000000, -0.0067411200000000, -0.0063763800000000 ] - [ -0.0053561600000000, 0.0061769700000000, -0.0126390900000000 ] - [ 0.0007410000000000, 0.0083386700000000, -0.0136832900000000 ]