# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9feb9c35-6770-403b-a52b-2361d2c449f2/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 LiPr2C2N4F3 / C2/c (15) / materials id 561257](https://mdr.nims.go.jp/datasets/daad1cf0-476b-4504-abd1-887a439aa396) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.773418160000000, -3.259238925000000, 0.039729100000000 ] # a - [ 5.773418160000000, 3.259238925000000, 0.039729100000000 ] # b - [ -3.592174340000000, 0.000000000000000, 7.626363370000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.909661400000000, 0.090338600000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.090338600000000, 0.909661400000000, 0.750000000000000 ] mass: 6.941000 - symbol: Pr # 3 coordinates: [ 0.717390640000000, 0.708730840000000, 0.331912410000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.282609360000000, 0.291269160000000, 0.668087590000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.291269160000000, 0.282609360000000, 0.168087590000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.708730840000000, 0.717390640000000, 0.831912410000000 ] mass: 140.907650 - symbol: C # 7 coordinates: [ 0.225458970000000, 0.726413210000000, 0.047529680000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.726413210000000, 0.225458970000000, 0.547529680000000 ] mass: 12.010700 - symbol: C # 9 coordinates: [ 0.273586790000000, 0.774541030000000, 0.452470320000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.774541030000000, 0.273586790000000, 0.952470320000000 ] mass: 12.010700 - symbol: N # 11 coordinates: [ 0.162338200000000, 0.563054320000000, 0.962907400000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.112701680000000, 0.713247340000000, 0.365189890000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.837661800000000, 0.436945680000000, 0.037092600000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.286752660000000, 0.887298320000000, 0.134810110000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.563054320000000, 0.162338200000000, 0.462907400000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.713247340000000, 0.112701680000000, 0.865189890000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.436945680000000, 0.837661800000000, 0.537092600000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.887298320000000, 0.286752660000000, 0.634810110000000 ] mass: 14.006700 - symbol: F # 19 coordinates: [ 0.394451540000000, 0.605548460000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.064365790000000, 0.309840970000000, 0.365956530000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.605548460000000, 0.394451540000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.309840970000000, 0.064365790000000, 0.865956530000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.935634210000000, 0.690159030000000, 0.634043470000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.690159030000000, 0.935634210000000, 0.134043470000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.086324008688068, -0.153410048022177, 0.040660387381360 ] # a* - [ 0.086324008688068, 0.153410048022177, 0.040660387381360 ] # b* - [ -0.000899399886205, 0.000000000000000, 0.130700459766760 ] # c*unit_cell: lattice: - [ 11.546836320000001, 0.000000000000000, 0.079458200000000 ] # a - [ 0.000000000000000, 6.518477850000000, 0.000000000000000 ] # b - [ -3.592174340000000, 0.000000000000000, 7.626363370000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.090338600000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.909661400000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.590338600000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.409661400000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Pr # 5 coordinates: [ 0.713060740000000, 0.995670100000000, 0.331912410000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.786939260000000, 0.504329900000000, 0.668087590000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.786939260000000, 0.495670100000000, 0.168087590000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.713060740000000, 0.004329900000000, 0.831912410000000 ] mass: 140.907650 reduced_to: 8 - symbol: Pr # 9 coordinates: [ 0.213060740000000, 0.495670100000000, 0.331912410000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 10 coordinates: [ 0.286939260000000, 0.004329900000000, 0.668087590000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 11 coordinates: [ 0.286939260000000, 0.995670100000000, 0.168087590000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 12 coordinates: [ 0.213060740000000, 0.504329900000000, 0.831912410000000 ] mass: 140.907650 reduced_to: 8 - symbol: C # 13 coordinates: [ 0.975936090000000, 0.750477120000000, 0.047529680000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.975936090000000, 0.249522880000000, 0.547529680000000 ] mass: 12.010700 reduced_to: 14 - symbol: C # 15 coordinates: [ 0.524063910000000, 0.250477120000000, 0.452470320000000 ] mass: 12.010700 reduced_to: 15 - symbol: C # 16 coordinates: [ 0.524063910000000, 0.749522880000000, 0.952470320000000 ] mass: 12.010700 reduced_to: 16 - symbol: C # 17 coordinates: [ 0.475936090000000, 0.250477120000000, 0.047529680000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 18 coordinates: [ 0.475936090000000, 0.749522880000000, 0.547529680000000 ] mass: 12.010700 reduced_to: 14 - symbol: C # 19 coordinates: [ 0.024063910000000, 0.750477120000000, 0.452470320000000 ] mass: 12.010700 reduced_to: 15 - symbol: C # 20 coordinates: [ 0.024063910000000, 0.249522880000000, 0.952470320000000 ] mass: 12.010700 reduced_to: 16 - symbol: N # 21 coordinates: [ 0.862696260000000, 0.700358060000000, 0.962907400000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.912974510000000, 0.800272830000000, 0.365189890000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.637303740000000, 0.799641940000000, 0.037092600000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.587025490000000, 0.300272830000000, 0.134810110000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.862696260000000, 0.299641940000000, 0.462907400000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.912974510000000, 0.199727170000000, 0.865189890000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.637303740000000, 0.200358060000000, 0.537092600000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.587025490000000, 0.699727170000000, 0.634810110000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.362696260000000, 0.200358060000000, 0.962907400000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 30 coordinates: [ 0.412974510000000, 0.300272830000000, 0.365189890000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 31 coordinates: [ 0.137303740000000, 0.299641940000000, 0.037092600000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 32 coordinates: [ 0.087025490000000, 0.800272830000000, 0.134810110000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 33 coordinates: [ 0.362696260000000, 0.799641940000000, 0.462907400000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 34 coordinates: [ 0.412974510000000, 0.699727170000000, 0.865189890000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 35 coordinates: [ 0.137303740000000, 0.700358060000000, 0.537092600000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 36 coordinates: [ 0.087025490000000, 0.199727170000000, 0.634810110000000 ] mass: 14.006700 reduced_to: 28 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.605548460000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.687103380000000, 0.622737590000000, 0.365956530000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.394451540000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.687103380000000, 0.377262410000000, 0.865956530000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.812896620000000, 0.877262410000000, 0.634043470000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.812896620000000, 0.122737590000000, 0.134043470000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.500000000000000, 0.105548460000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 44 coordinates: [ 0.187103380000000, 0.122737590000000, 0.365956530000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 45 coordinates: [ 0.500000000000000, 0.894451540000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 46 coordinates: [ 0.187103380000000, 0.877262410000000, 0.865956530000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 47 coordinates: [ 0.312896620000000, 0.377262410000000, 0.634043470000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 48 coordinates: [ 0.312896620000000, 0.622737590000000, 0.134043470000000 ] mass: 18.998403 reduced_to: 42supercell: lattice: - [ 11.546836320000001, 0.000000000000000, 0.079458200000000 ] # a - [ 0.000000000000000, 13.036955700000000, 0.000000000000000 ] # b - [ -3.592174340000000, 0.000000000000000, 7.626363370000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.045169300000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.545169300000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.454830700000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.954830700000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.295169300000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.795169300000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.204830700000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.704830700000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Pr # 9 coordinates: [ 0.713060740000000, 0.497835050000000, 0.331912410000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.713060740000000, 0.997835050000000, 0.331912410000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.786939260000000, 0.252164950000000, 0.668087590000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.786939260000000, 0.752164950000000, 0.668087590000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 13 coordinates: [ 0.786939260000000, 0.247835050000000, 0.168087590000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.786939260000000, 0.747835050000000, 0.168087590000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.713060740000000, 0.002164950000000, 0.831912410000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 16 coordinates: [ 0.713060740000000, 0.502164950000000, 0.831912410000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 17 coordinates: [ 0.213060740000000, 0.247835050000000, 0.331912410000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 18 coordinates: [ 0.213060740000000, 0.747835050000000, 0.331912410000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 19 coordinates: [ 0.286939260000000, 0.002164950000000, 0.668087590000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 20 coordinates: [ 0.286939260000000, 0.502164950000000, 0.668087590000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 21 coordinates: [ 0.286939260000000, 0.497835050000000, 0.168087590000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 22 coordinates: [ 0.286939260000000, 0.997835050000000, 0.168087590000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 23 coordinates: [ 0.213060740000000, 0.252164950000000, 0.831912410000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 24 coordinates: [ 0.213060740000000, 0.752164950000000, 0.831912410000000 ] mass: 140.907650 reduced_to: 15 - symbol: C # 25 coordinates: [ 0.975936090000000, 0.375238560000000, 0.047529680000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.975936090000000, 0.875238560000000, 0.047529680000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.975936090000000, 0.124761440000000, 0.547529680000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.975936090000000, 0.624761440000000, 0.547529680000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 29 coordinates: [ 0.524063910000000, 0.125238560000000, 0.452470320000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.524063910000000, 0.625238560000000, 0.452470320000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 31 coordinates: [ 0.524063910000000, 0.374761440000000, 0.952470320000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 32 coordinates: [ 0.524063910000000, 0.874761440000000, 0.952470320000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 33 coordinates: [ 0.475936090000000, 0.125238560000000, 0.047529680000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 34 coordinates: [ 0.475936090000000, 0.625238560000000, 0.047529680000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 35 coordinates: [ 0.475936090000000, 0.374761440000000, 0.547529680000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 36 coordinates: [ 0.475936090000000, 0.874761440000000, 0.547529680000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 37 coordinates: [ 0.024063910000000, 0.375238560000000, 0.452470320000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 38 coordinates: [ 0.024063910000000, 0.875238560000000, 0.452470320000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 39 coordinates: [ 0.024063910000000, 0.124761440000000, 0.952470320000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 40 coordinates: [ 0.024063910000000, 0.624761440000000, 0.952470320000000 ] mass: 12.010700 reduced_to: 31 - symbol: N # 41 coordinates: [ 0.862696260000000, 0.350179030000000, 0.962907400000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.862696260000000, 0.850179030000000, 0.962907400000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.912974510000000, 0.400136415000000, 0.365189890000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.912974510000000, 0.900136415000000, 0.365189890000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.637303740000000, 0.399820970000000, 0.037092600000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.637303740000000, 0.899820970000000, 0.037092600000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.587025490000000, 0.150136415000000, 0.134810110000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.587025490000000, 0.650136415000000, 0.134810110000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 49 coordinates: [ 0.862696260000000, 0.149820970000000, 0.462907400000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.862696260000000, 0.649820970000000, 0.462907400000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.912974510000000, 0.099863585000000, 0.865189890000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.912974510000000, 0.599863585000000, 0.865189890000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 53 coordinates: [ 0.637303740000000, 0.100179030000000, 0.537092600000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.637303740000000, 0.600179030000000, 0.537092600000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.587025490000000, 0.349863585000000, 0.634810110000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.587025490000000, 0.849863585000000, 0.634810110000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.362696260000000, 0.100179030000000, 0.962907400000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 58 coordinates: [ 0.362696260000000, 0.600179030000000, 0.962907400000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 59 coordinates: [ 0.412974510000000, 0.150136415000000, 0.365189890000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 60 coordinates: [ 0.412974510000000, 0.650136415000000, 0.365189890000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 61 coordinates: [ 0.137303740000000, 0.149820970000000, 0.037092600000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 62 coordinates: [ 0.137303740000000, 0.649820970000000, 0.037092600000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 63 coordinates: [ 0.087025490000000, 0.400136415000000, 0.134810110000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 64 coordinates: [ 0.087025490000000, 0.900136415000000, 0.134810110000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 65 coordinates: [ 0.362696260000000, 0.399820970000000, 0.462907400000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 66 coordinates: [ 0.362696260000000, 0.899820970000000, 0.462907400000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 67 coordinates: [ 0.412974510000000, 0.349863585000000, 0.865189890000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 68 coordinates: [ 0.412974510000000, 0.849863585000000, 0.865189890000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 69 coordinates: [ 0.137303740000000, 0.350179030000000, 0.537092600000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 70 coordinates: [ 0.137303740000000, 0.850179030000000, 0.537092600000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 71 coordinates: [ 0.087025490000000, 0.099863585000000, 0.634810110000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 72 coordinates: [ 0.087025490000000, 0.599863585000000, 0.634810110000000 ] mass: 14.006700 reduced_to: 55 - symbol: F # 73 coordinates: [ 0.000000000000000, 0.302774230000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.000000000000000, 0.802774230000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.687103380000000, 0.311368795000000, 0.365956530000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.687103380000000, 0.811368795000000, 0.365956530000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 77 coordinates: [ 0.000000000000000, 0.197225770000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.000000000000000, 0.697225770000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.687103380000000, 0.188631205000000, 0.865956530000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 80 coordinates: [ 0.687103380000000, 0.688631205000000, 0.865956530000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 81 coordinates: [ 0.812896620000000, 0.438631205000000, 0.634043470000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.812896620000000, 0.938631205000000, 0.634043470000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.812896620000000, 0.061368795000000, 0.134043470000000 ] mass: 18.998403 reduced_to: 83 - symbol: F # 84 coordinates: [ 0.812896620000000, 0.561368795000000, 0.134043470000000 ] mass: 18.998403 reduced_to: 83 - symbol: F # 85 coordinates: [ 0.500000000000000, 0.052774230000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 86 coordinates: [ 0.500000000000000, 0.552774230000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 87 coordinates: [ 0.187103380000000, 0.061368795000000, 0.365956530000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 88 coordinates: [ 0.187103380000000, 0.561368795000000, 0.365956530000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 89 coordinates: [ 0.500000000000000, 0.447225770000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 90 coordinates: [ 0.500000000000000, 0.947225770000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 91 coordinates: [ 0.187103380000000, 0.438631205000000, 0.865956530000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 92 coordinates: [ 0.187103380000000, 0.938631205000000, 0.865956530000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 93 coordinates: [ 0.312896620000000, 0.188631205000000, 0.634043470000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 94 coordinates: [ 0.312896620000000, 0.688631205000000, 0.634043470000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 95 coordinates: [ 0.312896620000000, 0.311368795000000, 0.134043470000000 ] mass: 18.998403 reduced_to: 83 - symbol: F # 96 coordinates: [ 0.312896620000000, 0.811368795000000, 0.134043470000000 ] mass: 18.998403 reduced_to: 83displacements:- atom: 1 displacement: [ 0.0099997632412673, 0.0000000000000000, 0.0000688121980391 ] forces: - [ -0.0286134200000000, -0.0010422100000000, -0.0107155600000000 ] - [ -0.0000779400000000, -0.0009514000000000, 0.0000453900000000 ] - [ 0.0000001100000000, 0.0009513900000000, -0.0000721800000000 ] - [ 0.0002112600000000, 0.0009516200000000, -0.0010761200000000 ] - [ 0.0002600300000000, -0.0009505100000000, -0.0000362900000000 ] - [ 0.0002599400000000, -0.0009519600000000, -0.0000222300000000 ] - [ 0.0003622700000000, 0.0009518300000000, 0.0003684700000000 ] - [ -0.0000851800000000, 0.0009505500000000, 0.0000855000000000 ] - [ 0.0000406500000000, -0.0002972500000000, -0.0001333900000000 ] - [ 0.0077263700000000, 0.0018320000000000, -0.0026374300000000 ] - [ 0.0003553700000000, -0.0000569700000000, -0.0007263600000000 ] - [ 0.0005167100000000, 0.0001517500000000, -0.0009185000000000 ] - [ 0.0019261400000000, -0.0078380200000000, 0.0009183700000000 ] - [ -0.0001304600000000, 0.0012110200000000, 0.0013867300000000 ] - [ -0.0004043500000000, 0.0023262300000000, 0.0060047000000000 ] - [ -0.0001868900000000, 0.0000114800000000, 0.0000958200000000 ] - [ 0.0017341200000000, 0.0076132200000000, 0.0008358900000000 ] - [ -0.0003013800000000, -0.0014736000000000, 0.0012963200000000 ] - [ -0.0002484900000000, -0.0020668100000000, 0.0061002500000000 ] - [ -0.0000215900000000, 0.0002488200000000, 0.0001806200000000 ] - [ 0.0002053200000000, 0.0000370000000000, -0.0000478200000000 ] - [ 0.0079546900000000, -0.0021128300000000, -0.0025663900000000 ] - [ 0.0001876800000000, 0.0003207300000000, -0.0008188900000000 ] - [ 0.0003454600000000, 0.0001079300000000, -0.0010056100000000 ] - [ -0.0006782600000000, -0.0001089100000000, -0.0003377100000000 ] - [ -0.0087202300000000, -0.0024415600000000, -0.0051858800000000 ] - [ -0.0037470300000000, 0.0005380400000000, -0.0044993000000000 ] - [ -0.0000021100000000, -0.0000489000000000, 0.0000624600000000 ] - [ 0.0020113700000000, -0.0007074500000000, 0.0013827700000000 ] - [ 0.0000125800000000, 0.0000921700000000, -0.0000815000000000 ] - [ 0.0004104500000000, 0.0001091300000000, 0.0001591600000000 ] - [ 0.0012329100000000, 0.0001333400000000, 0.0007007300000000 ] - [ 0.0022946400000000, 0.0009801500000000, 0.0017425300000000 ] - [ 0.0002937200000000, 0.0001805100000000, 0.0002762100000000 ] - [ 0.0006912100000000, -0.0003815700000000, 0.0005164100000000 ] - [ 0.0015165700000000, -0.0004055900000000, 0.0010600300000000 ] - [ -0.0009587400000000, 0.0003792200000000, -0.0006970200000000 ] - [ -0.0089957000000000, 0.0027336700000000, -0.0055566600000000 ] - [ -0.0040982800000000, -0.0008267400000000, -0.0048988400000000 ] - [ -0.0002834700000000, -0.0002236200000000, -0.0002952900000000 ] - [ 0.0007843000000000, 0.0005347200000000, 0.0002513800000000 ] - [ 0.0056509400000000, 0.0005294300000000, 0.0026986900000000 ] - [ 0.0010169000000000, 0.0001572000000000, 0.0006727500000000 ] - [ 0.0025626400000000, -0.0051350000000000, 0.0033261600000000 ] - [ -0.0006245400000000, 0.0001839500000000, -0.0005946300000000 ] - [ -0.0010821900000000, -0.0012842200000000, -0.0010449800000000 ] - [ -0.0025069700000000, 0.0001268100000000, -0.0010879600000000 ] - [ -0.0005179000000000, -0.0001728800000000, -0.0001917300000000 ] - [ 0.0008110600000000, 0.0006890900000000, 0.0039133100000000 ] - [ 0.0000079000000000, -0.0003451900000000, 0.0002616600000000 ] - [ 0.0032621600000000, 0.0005070300000000, 0.0015012600000000 ] - [ 0.0004485500000000, 0.0001912100000000, 0.0002500900000000 ] - [ -0.0017715700000000, 0.0009830600000000, -0.0009041900000000 ] - [ -0.0002051700000000, 0.0002196100000000, -0.0001689500000000 ] - [ -0.0007657100000000, 0.0002981300000000, -0.0004584100000000 ] - [ -0.0014788000000000, -0.0000597300000000, -0.0009792200000000 ] - [ -0.0016320900000000, -0.0007301600000000, -0.0006256800000000 ] - [ -0.0000636700000000, 0.0000358900000000, 0.0001091600000000 ] - [ -0.0017596300000000, -0.0002910500000000, -0.0007893900000000 ] - [ 0.0002282500000000, 0.0000112200000000, 0.0001080400000000 ] - [ 0.0006799400000000, -0.0009588100000000, 0.0036724400000000 ] - [ -0.0001326100000000, 0.0000897700000000, -0.0000162600000000 ] - [ 0.0002731000000000, -0.0003181000000000, 0.0003721500000000 ] - [ 0.0018514000000000, 0.0049658800000000, 0.0030185300000000 ] - [ -0.0004832400000000, -0.0004390800000000, -0.0003168100000000 ] - [ -0.0009441000000000, 0.0010333200000000, -0.0007696200000000 ] - [ -0.0000206000000000, -0.0001368000000000, -0.0001592600000000 ] - [ -0.0007306400000000, 0.0002245700000000, -0.0006785500000000 ] - [ 0.0006443800000000, -0.0002767100000000, -0.0000237400000000 ] - [ 0.0055008800000000, -0.0002704500000000, 0.0024128000000000 ] - [ 0.0024880400000000, -0.0003282100000000, 0.0012056500000000 ] - [ -0.0002973100000000, -0.0000280200000000, -0.0000492700000000 ] - [ 0.0001625600000000, 0.0004629200000000, 0.0004423300000000 ] - [ -0.0000630500000000, 0.0004631000000000, 0.0004271400000000 ] - [ -0.0001626300000000, 0.0001322900000000, 0.0001993500000000 ] - [ -0.0001505100000000, -0.0005853000000000, 0.0002175700000000 ] - [ 0.0051961900000000, -0.0004866100000000, 0.0007710100000000 ] - [ 0.0003771200000000, -0.0004635800000000, -0.0001899600000000 ] - [ 0.0001803500000000, 0.0006490600000000, -0.0010674400000000 ] - [ 0.0003197800000000, 0.0001952900000000, -0.0001129400000000 ] - [ -0.0002039100000000, 0.0001528500000000, 0.0000058700000000 ] - [ -0.0003321700000000, -0.0001290400000000, 0.0006610400000000 ] - [ 0.0062084200000000, -0.0003851800000000, 0.0018088000000000 ] - [ -0.0001104700000000, -0.0001928500000000, -0.0001077300000000 ] - [ -0.0004948600000000, 0.0004632800000000, -0.0004241800000000 ] - [ 0.0000236600000000, 0.0004634300000000, -0.0000475300000000 ] - [ 0.0072392700000000, 0.0002183300000000, 0.0022972400000000 ] - [ 0.0002249100000000, -0.0000640700000000, -0.0000065500000000 ] - [ -0.0001610000000000, -0.0004634000000000, -0.0000071500000000 ] - [ -0.0014311100000000, -0.0004625400000000, -0.0003757700000000 ] - [ 0.0001313600000000, 0.0001042800000000, 0.0001071200000000 ] - [ 0.0000046800000000, 0.0003880800000000, 0.0007637900000000 ] - [ -0.0001541000000000, -0.0003945800000000, -0.0011697700000000 ] - [ -0.0000144600000000, 0.0000627400000000, -0.0002130200000000 ] - [ -0.0004970100000000, -0.0003909400000000, 0.0000981200000000 ] - [ -0.0004827400000000, 0.0003300700000000, 0.0001178500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0221053400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001351500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017271100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007138800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009146100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009125300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007444200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011948200000000, 0.0000000000000000 ] - [ -0.0004920100000000, 0.0019868800000000, 0.0000720700000000 ] - [ 0.0016923000000000, -0.0043152500000000, 0.0001065000000000 ] - [ -0.0008942800000000, 0.0007604000000000, -0.0005129000000000 ] - [ 0.0009819700000000, 0.0014973900000000, 0.0013781600000000 ] - [ -0.0093618900000000, 0.0044768500000000, -0.0029499600000000 ] - [ 0.0026454900000000, 0.0031605600000000, 0.0008531000000000 ] - [ 0.0005025700000000, -0.0041999800000000, 0.0008546000000000 ] - [ -0.0000417400000000, 0.0023611700000000, -0.0002722200000000 ] - [ 0.0093618900000000, 0.0044768500000000, 0.0029499600000000 ] - [ -0.0026454900000000, 0.0031605600000000, -0.0008531000000000 ] - [ -0.0005025700000000, -0.0041999800000000, -0.0008546000000000 ] - [ 0.0000417400000000, 0.0023611700000000, 0.0002722200000000 ] - [ 0.0004920100000000, 0.0019868800000000, -0.0000720700000000 ] - [ -0.0016923000000000, -0.0043152500000000, -0.0001065000000000 ] - [ 0.0008942800000000, 0.0007604000000000, 0.0005129000000000 ] - [ -0.0009819700000000, 0.0014973900000000, -0.0013781600000000 ] - [ 0.0006334800000000, 0.0007197300000000, 0.0001743800000000 ] - [ 0.0056340100000000, 0.0044658900000000, 0.0064810500000000 ] - [ 0.0001110000000000, -0.0007808300000000, 0.0025998300000000 ] - [ -0.0004731900000000, 0.0001708700000000, -0.0002883300000000 ] - [ 0.0003365200000000, 0.0001218700000000, 0.0002359400000000 ] - [ -0.0003272000000000, 0.0001192000000000, -0.0003797200000000 ] - [ -0.0005190600000000, -0.0004147800000000, -0.0003893200000000 ] - [ 0.0000041000000000, 0.0000830000000000, -0.0000530300000000 ] - [ -0.0003365200000000, 0.0001218700000000, -0.0002359400000000 ] - [ 0.0003272000000000, 0.0001192000000000, 0.0003797200000000 ] - [ 0.0005190600000000, -0.0004147800000000, 0.0003893200000000 ] - [ -0.0000041000000000, 0.0000830000000000, 0.0000530300000000 ] - [ -0.0006334800000000, 0.0007197300000000, -0.0001743800000000 ] - [ -0.0056340100000000, 0.0044658900000000, -0.0064810500000000 ] - [ -0.0001110000000000, -0.0007808300000000, -0.0025998300000000 ] - [ 0.0004731900000000, 0.0001708700000000, 0.0002883300000000 ] - [ -0.0000359700000000, -0.0011941700000000, 0.0008385000000000 ] - [ -0.0034402600000000, -0.0009097700000000, -0.0027972600000000 ] - [ 0.0009674400000000, -0.0013312700000000, -0.0000896500000000 ] - [ -0.0007433000000000, -0.0027676200000000, 0.0037551000000000 ] - [ 0.0004034600000000, -0.0010807900000000, 0.0002206700000000 ] - [ -0.0005310900000000, 0.0005729400000000, -0.0003111200000000 ] - [ 0.0004068400000000, 0.0007642300000000, -0.0000881600000000 ] - [ -0.0007962500000000, -0.0006511200000000, -0.0001944100000000 ] - [ 0.0010008400000000, 0.0008866200000000, -0.0013290300000000 ] - [ 0.0002603000000000, -0.0012865700000000, 0.0003461400000000 ] - [ 0.0007798300000000, 0.0016042000000000, 0.0011370300000000 ] - [ -0.0000663800000000, -0.0008533700000000, -0.0000386400000000 ] - [ -0.0002614300000000, 0.0009308600000000, -0.0003019300000000 ] - [ -0.0000133000000000, -0.0006043700000000, -0.0000904400000000 ] - [ -0.0004673200000000, -0.0000996100000000, -0.0003046100000000 ] - [ -0.0003628100000000, 0.0002647400000000, -0.0000300100000000 ] - [ 0.0002614300000000, 0.0009308600000000, 0.0003019300000000 ] - [ 0.0000133000000000, -0.0006043700000000, 0.0000904400000000 ] - [ -0.0004068400000000, 0.0007642300000000, 0.0000881600000000 ] - [ 0.0007962500000000, -0.0006511200000000, 0.0001944100000000 ] - [ -0.0010008400000000, 0.0008866200000000, 0.0013290300000000 ] - [ -0.0002603000000000, -0.0012865700000000, -0.0003461400000000 ] - [ -0.0009674400000000, -0.0013312700000000, 0.0000896500000000 ] - [ 0.0007433000000000, -0.0027676200000000, -0.0037551000000000 ] - [ -0.0004034600000000, -0.0010807900000000, -0.0002206700000000 ] - [ 0.0005310900000000, 0.0005729400000000, 0.0003111200000000 ] - [ 0.0004673200000000, -0.0000996100000000, 0.0003046100000000 ] - [ 0.0003628100000000, 0.0002647400000000, 0.0000300100000000 ] - [ 0.0000359700000000, -0.0011941700000000, -0.0008385000000000 ] - [ 0.0034402600000000, -0.0009097700000000, 0.0027972600000000 ] - [ -0.0007798300000000, 0.0016042000000000, -0.0011370300000000 ] - [ 0.0000663800000000, -0.0008533700000000, 0.0000386400000000 ] - [ 0.0000000000000000, 0.0001936000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000341600000000, 0.0000000000000000 ] - [ 0.0006458300000000, -0.0005658300000000, -0.0000357400000000 ] - [ -0.0005291400000000, -0.0000121000000000, -0.0000979700000000 ] - [ 0.0000000000000000, 0.0062845200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015087400000000, 0.0000000000000000 ] - [ 0.0005272100000000, 0.0007261400000000, 0.0006634200000000 ] - [ -0.0001619600000000, -0.0006347100000000, -0.0003600600000000 ] - [ -0.0000993800000000, -0.0005211200000000, 0.0000381300000000 ] - [ -0.0005237000000000, 0.0011963800000000, -0.0001056200000000 ] - [ 0.0000241800000000, 0.0044397200000000, 0.0002571200000000 ] - [ -0.0001923300000000, -0.0011050300000000, -0.0001060800000000 ] - [ 0.0000000000000000, 0.0009393400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000027000000000, 0.0000000000000000 ] - [ -0.0000241800000000, 0.0044397200000000, -0.0002571200000000 ] - [ 0.0001923300000000, -0.0011050300000000, 0.0001060800000000 ] - [ 0.0000000000000000, -0.0008287500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001663700000000, 0.0000000000000000 ] - [ 0.0000993800000000, -0.0005211200000000, -0.0000381300000000 ] - [ 0.0005237000000000, 0.0011963800000000, 0.0001056200000000 ] - [ -0.0005272100000000, 0.0007261400000000, -0.0006634200000000 ] - [ 0.0001619600000000, -0.0006347100000000, 0.0003600600000000 ] - [ -0.0006458300000000, -0.0005658300000000, 0.0000357400000000 ] - [ 0.0005291400000000, -0.0000121000000000, 0.0000979700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0195892300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0020403200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001700300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0026198000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009936000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009915300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011522900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007053500000000, 0.0000000000000000 ] - [ 0.0003230900000000, -0.0022542800000000, -0.0001581400000000 ] - [ -0.0018382600000000, 0.0040740300000000, -0.0002055700000000 ] - [ 0.0010657400000000, -0.0005139900000000, 0.0005982300000000 ] - [ -0.0008194300000000, -0.0012406400000000, -0.0012992700000000 ] - [ 0.0094676700000000, -0.0047303000000000, 0.0030165500000000 ] - [ -0.0024920700000000, -0.0034342000000000, -0.0007677800000000 ] - [ -0.0006636200000000, 0.0044814500000000, -0.0009125100000000 ] - [ -0.0001269200000000, -0.0021069200000000, 0.0001848200000000 ] - [ -0.0094676700000000, -0.0047303000000000, -0.0030165500000000 ] - [ 0.0024920700000000, -0.0034342000000000, 0.0007677800000000 ] - [ 0.0006636200000000, 0.0044814500000000, 0.0009125100000000 ] - [ 0.0001269200000000, -0.0021069200000000, -0.0001848200000000 ] - [ -0.0003230900000000, -0.0022542800000000, 0.0001581400000000 ] - [ 0.0018382600000000, 0.0040740300000000, 0.0002055700000000 ] - [ -0.0010657400000000, -0.0005139900000000, -0.0005982300000000 ] - [ 0.0008194300000000, -0.0012406400000000, 0.0012992700000000 ] - [ -0.0003511500000000, -0.0004487600000000, 0.0001831700000000 ] - [ -0.0053203200000000, -0.0042448800000000, -0.0061626600000000 ] - [ 0.0001873000000000, 0.0004878000000000, -0.0022295200000000 ] - [ 0.0007540700000000, -0.0004471500000000, 0.0006457800000000 ] - [ -0.0006186400000000, 0.0001489400000000, -0.0005946700000000 ] - [ 0.0000453800000000, 0.0001505000000000, 0.0000219800000000 ] - [ 0.0002337700000000, 0.0001370900000000, 0.0000288100000000 ] - [ -0.0002838300000000, -0.0003602200000000, -0.0003036000000000 ] - [ 0.0006186400000000, 0.0001489400000000, 0.0005946700000000 ] - [ -0.0000453800000000, 0.0001505000000000, -0.0000219800000000 ] - [ -0.0002337700000000, 0.0001370900000000, -0.0000288100000000 ] - [ 0.0002838300000000, -0.0003602200000000, 0.0003036000000000 ] - [ 0.0003511500000000, -0.0004487600000000, -0.0001831700000000 ] - [ 0.0053203200000000, -0.0042448800000000, 0.0061626600000000 ] - [ -0.0001873000000000, 0.0004878000000000, 0.0022295200000000 ] - [ -0.0007540700000000, -0.0004471500000000, -0.0006457800000000 ] - [ 0.0001769200000000, 0.0014440200000000, -0.0005574500000000 ] - [ 0.0035825100000000, 0.0011698200000000, 0.0030859900000000 ] - [ -0.0002203000000000, 0.0011657600000000, 0.0003896800000000 ] - [ 0.0014829900000000, 0.0025282800000000, -0.0034406200000000 ] - [ -0.0005412600000000, 0.0008220400000000, -0.0004962400000000 ] - [ 0.0003906100000000, -0.0008380900000000, 0.0000338300000000 ] - [ -0.0011552900000000, -0.0009258800000000, -0.0002113600000000 ] - [ 0.0000508200000000, 0.0004850700000000, -0.0001056200000000 ] - [ -0.0008614600000000, -0.0011331900000000, 0.0015984000000000 ] - [ -0.0001192800000000, 0.0010292600000000, -0.0000684400000000 ] - [ -0.0000235800000000, -0.0014312800000000, -0.0008435500000000 ] - [ 0.0008127100000000, 0.0010136200000000, 0.0003389900000000 ] - [ 0.0001214000000000, -0.0006791700000000, 0.0000247300000000 ] - [ -0.0001273300000000, 0.0008569400000000, -0.0001872400000000 ] - [ -0.0002817800000000, 0.0002618400000000, 0.0000033900000000 ] - [ -0.0003814400000000, -0.0001093300000000, -0.0002700200000000 ] - [ -0.0001214000000000, -0.0006791700000000, -0.0000247300000000 ] - [ 0.0001273300000000, 0.0008569400000000, 0.0001872400000000 ] - [ 0.0011552900000000, -0.0009258800000000, 0.0002113600000000 ] - [ -0.0000508200000000, 0.0004850700000000, 0.0001056200000000 ] - [ 0.0008614600000000, -0.0011331900000000, -0.0015984000000000 ] - [ 0.0001192800000000, 0.0010292600000000, 0.0000684400000000 ] - [ 0.0002203000000000, 0.0011657600000000, -0.0003896800000000 ] - [ -0.0014829900000000, 0.0025282800000000, 0.0034406200000000 ] - [ 0.0005412600000000, 0.0008220400000000, 0.0004962400000000 ] - [ -0.0003906100000000, -0.0008380900000000, -0.0000338300000000 ] - [ 0.0002817800000000, 0.0002618400000000, -0.0000033900000000 ] - [ 0.0003814400000000, -0.0001093300000000, 0.0002700200000000 ] - [ -0.0001769200000000, 0.0014440200000000, 0.0005574500000000 ] - [ -0.0035825100000000, 0.0011698200000000, -0.0030859900000000 ] - [ 0.0000235800000000, -0.0014312800000000, 0.0008435500000000 ] - [ -0.0008127100000000, 0.0010136200000000, -0.0003389900000000 ] - [ 0.0000000000000000, 0.0007342500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009585900000000, 0.0000000000000000 ] - [ -0.0003102000000000, 0.0003072100000000, 0.0001347200000000 ] - [ 0.0008665700000000, -0.0002516100000000, 0.0001997500000000 ] - [ 0.0000000000000000, -0.0061535200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005799700000000, 0.0000000000000000 ] - [ -0.0001930800000000, -0.0004666400000000, -0.0005640800000000 ] - [ 0.0004982900000000, 0.0008893800000000, 0.0004622800000000 ] - [ -0.0002353200000000, 0.0007771900000000, -0.0001388800000000 ] - [ 0.0001922700000000, -0.0009476200000000, 0.0000057000000000 ] - [ -0.0003109200000000, -0.0046966200000000, -0.0003271300000000 ] - [ -0.0001417900000000, 0.0008456600000000, 0.0000055900000000 ] - [ 0.0000000000000000, -0.0000160400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009211100000000, 0.0000000000000000 ] - [ 0.0003109200000000, -0.0046966200000000, 0.0003271300000000 ] - [ 0.0001417900000000, 0.0008456600000000, -0.0000055900000000 ] - [ 0.0000000000000000, -0.0001003400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007655700000000, 0.0000000000000000 ] - [ 0.0002353200000000, 0.0007771900000000, 0.0001388800000000 ] - [ -0.0001922700000000, -0.0009476200000000, -0.0000057000000000 ] - [ 0.0001930800000000, -0.0004666400000000, 0.0005640800000000 ] - [ -0.0004982900000000, 0.0008893800000000, -0.0004622800000000 ] - [ 0.0003102000000000, 0.0003072100000000, -0.0001347200000000 ] - [ -0.0008665700000000, -0.0002516100000000, -0.0001997500000000 ]- atom: 1 displacement: [ -0.0042611724877978, 0.0000000000000000, 0.0090466794476888 ] forces: - [ 0.0025679900000000, -0.0008659100000000, -0.0102866200000000 ] - [ 0.0000716900000000, -0.0009508400000000, -0.0000948700000000 ] - [ -0.0000628100000000, 0.0009530000000000, 0.0000979500000000 ] - [ -0.0010722700000000, 0.0009434300000000, 0.0017310800000000 ] - [ -0.0001339700000000, -0.0009513700000000, -0.0000157300000000 ] - [ -0.0001467000000000, -0.0009511400000000, -0.0000217500000000 ] - [ 0.0001818000000000, 0.0009508600000000, 0.0000511500000000 ] - [ 0.0001168300000000, 0.0009514600000000, -0.0000041100000000 ] - [ -0.0002539900000000, -0.0000601900000000, -0.0000230400000000 ] - [ -0.0044483000000000, -0.0008634000000000, -0.0010956800000000 ] - [ -0.0004742000000000, -0.0005080200000000, 0.0023879200000000 ] - [ -0.0003508700000000, 0.0005291800000000, 0.0016526500000000 ] - [ 0.0005433200000000, 0.0006155200000000, -0.0026427800000000 ] - [ 0.0005080400000000, -0.0007721500000000, -0.0021894500000000 ] - [ 0.0038371300000000, 0.0004539600000000, 0.0028445500000000 ] - [ 0.0000852500000000, 0.0002029500000000, -0.0000701700000000 ] - [ 0.0003241300000000, -0.0009165100000000, -0.0027228200000000 ] - [ 0.0003395300000000, 0.0005194200000000, -0.0022775200000000 ] - [ 0.0040420200000000, -0.0001992400000000, 0.0029079200000000 ] - [ 0.0002534400000000, 0.0000594800000000, 0.0000146100000000 ] - [ -0.0000879000000000, -0.0001975000000000, 0.0000648500000000 ] - [ -0.0042758900000000, 0.0005898300000000, -0.0009739800000000 ] - [ -0.0006141000000000, 0.0007929500000000, 0.0023035200000000 ] - [ -0.0005179900000000, -0.0002696700000000, 0.0015673500000000 ] - [ 0.0002111600000000, 0.0000737600000000, 0.0001723500000000 ] - [ 0.0049021400000000, 0.0037653500000000, 0.0044282900000000 ] - [ -0.0042840400000000, 0.0021080100000000, 0.0012854500000000 ] - [ 0.0001110700000000, -0.0001985000000000, 0.0002013600000000 ] - [ -0.0004078600000000, 0.0002889200000000, -0.0004686700000000 ] - [ -0.0001534800000000, 0.0001193600000000, -0.0001964500000000 ] - [ -0.0001432100000000, -0.0001623100000000, -0.0001723700000000 ] - [ 0.0002665700000000, 0.0000521600000000, 0.0002126700000000 ] - [ -0.0001170100000000, -0.0000114100000000, -0.0001024300000000 ] - [ 0.0001279200000000, 0.0001534000000000, 0.0001613200000000 ] - [ 0.0001331900000000, -0.0001081400000000, 0.0001814600000000 ] - [ 0.0005443300000000, -0.0003246400000000, 0.0005676800000000 ] - [ -0.0000719500000000, 0.0001982800000000, -0.0001891500000000 ] - [ 0.0045920100000000, -0.0035171200000000, 0.0040579300000000 ] - [ -0.0044989700000000, -0.0023380300000000, 0.0009128600000000 ] - [ -0.0001682800000000, -0.0000734900000000, -0.0001550400000000 ] - [ -0.0001414100000000, 0.0002628100000000, 0.0001532000000000 ] - [ -0.0027759100000000, -0.0012247600000000, -0.0015471000000000 ] - [ 0.0002887600000000, -0.0002058600000000, 0.0002061100000000 ] - [ -0.0000966800000000, 0.0044504500000000, -0.0002346400000000 ] - [ -0.0000645400000000, -0.0002119300000000, -0.0000681500000000 ] - [ -0.0006639100000000, -0.0002878800000000, 0.0001971400000000 ] - [ -0.0002190100000000, -0.0001168000000000, 0.0002232800000000 ] - [ -0.0003291800000000, -0.0000626200000000, -0.0001598300000000 ] - [ 0.0026159900000000, -0.0015505100000000, -0.0004218800000000 ] - [ 0.0002890500000000, 0.0000703900000000, 0.0000794600000000 ] - [ 0.0023338100000000, 0.0024510900000000, -0.0028724100000000 ] - [ 0.0004265500000000, -0.0000802400000000, 0.0000994900000000 ] - [ 0.0004725600000000, 0.0001167800000000, -0.0005633600000000 ] - [ -0.0000607400000000, 0.0000336600000000, -0.0001966900000000 ] - [ -0.0003741400000000, 0.0000827200000000, -0.0001248400000000 ] - [ -0.0006930600000000, -0.0000195400000000, -0.0005728200000000 ] - [ 0.0006022200000000, 0.0001402600000000, -0.0002912400000000 ] - [ 0.0000803300000000, 0.0002207500000000, 0.0000812800000000 ] - [ 0.0005395300000000, -0.0000466500000000, 0.0005260100000000 ] - [ 0.0004177200000000, -0.0001006200000000, 0.0001403000000000 ] - [ 0.0024450100000000, 0.0012759500000000, -0.0007141800000000 ] - [ 0.0001474500000000, -0.0003270400000000, -0.0001991400000000 ] - [ -0.0004579900000000, 0.0000455300000000, -0.0000992100000000 ] - [ -0.0008217500000000, -0.0046395300000000, -0.0005846100000000 ] - [ 0.0000816700000000, -0.0000412100000000, 0.0002138200000000 ] - [ -0.0005180400000000, 0.0000288400000000, 0.0004771400000000 ] - [ 0.0003654100000000, 0.0000767400000000, 0.0001729900000000 ] - [ 0.0000495900000000, 0.0001817500000000, -0.0002753400000000 ] - [ -0.0002826900000000, -0.0000083900000000, -0.0001164800000000 ] - [ -0.0029078100000000, 0.0014846500000000, -0.0018196500000000 ] - [ 0.0015998000000000, -0.0023160300000000, -0.0031922000000000 ] - [ -0.0003189700000000, 0.0002424700000000, -0.0001996500000000 ] - [ 0.0001965700000000, 0.0004579700000000, -0.0006036000000000 ] - [ 0.0005107000000000, 0.0004641200000000, -0.0006548600000000 ] - [ 0.0004268100000000, -0.0003539000000000, -0.0000022200000000 ] - [ 0.0005972400000000, 0.0002295700000000, -0.0000969600000000 ] - [ -0.0016518400000000, -0.0004627200000000, 0.0030164400000000 ] - [ -0.0003026600000000, -0.0004633200000000, 0.0004795800000000 ] - [ -0.0002530800000000, 0.0005179100000000, 0.0001361700000000 ] - [ -0.0000964900000000, -0.0000446800000000, 0.0001801800000000 ] - [ -0.0001035600000000, 0.0001771000000000, -0.0001363300000000 ] - [ 0.0003223300000000, 0.0000947100000000, -0.0011241600000000 ] - [ -0.0017483200000000, 0.0002528300000000, 0.0036952200000000 ] - [ -0.0002322900000000, -0.0000659500000000, 0.0000363500000000 ] - [ -0.0008768400000000, 0.0004630100000000, -0.0002354700000000 ] - [ -0.0001030600000000, 0.0004632400000000, -0.0000044000000000 ] - [ -0.0014309500000000, -0.0005151700000000, 0.0037782100000000 ] - [ 0.0001025300000000, -0.0001918900000000, 0.0001373000000000 ] - [ 0.0001167400000000, -0.0004637700000000, 0.0000107400000000 ] - [ 0.0008075900000000, -0.0004630900000000, 0.0002162400000000 ] - [ 0.0002306400000000, 0.0000763900000000, -0.0000358700000000 ] - [ 0.0006517500000000, 0.0001695000000000, -0.0010270500000000 ] - [ -0.0005930500000000, -0.0002575600000000, 0.0000433800000000 ] - [ -0.0004315400000000, 0.0003017500000000, 0.0000792800000000 ] - [ 0.0000919400000000, 0.0000932300000000, -0.0001094900000000 ] - [ 0.0002634600000000, -0.0004862000000000, -0.0001978300000000 ]- atom: 9 displacement: [ 0.0099997632412673, 0.0000000000000000, 0.0000688121980391 ] forces: - [ 0.0001244900000000, -0.0013589100000000, -0.0001274200000000 ] - [ 0.0078725400000000, 0.0008309300000000, -0.0011507000000000 ] - [ -0.0003262100000000, 0.0003630900000000, 0.0042330800000000 ] - [ -0.0001003700000000, 0.0009076200000000, 0.0001372100000000 ] - [ 0.0018392300000000, 0.0084392500000000, 0.0013208100000000 ] - [ -0.0002038000000000, -0.0035237600000000, 0.0003531600000000 ] - [ 0.0004280300000000, 0.0018606200000000, -0.0002631700000000 ] - [ 0.0002727800000000, -0.0000345500000000, -0.0004547900000000 ] - [ -0.1382968200000000, -0.0057856400000000, -0.0136333600000000 ] - [ -0.0016834800000000, -0.0005329600000000, -0.0003257300000000 ] - [ -0.0051064000000000, 0.0010978400000000, -0.0035982800000000 ] - [ -0.0078724200000000, -0.0019834800000000, -0.0014543800000000 ] - [ -0.0054098400000000, -0.0106970400000000, -0.0058568200000000 ] - [ -0.0053874300000000, 0.0124990400000000, -0.0061950000000000 ] - [ -0.0009231100000000, -0.0002414800000000, -0.0010167600000000 ] - [ -0.0031819400000000, -0.0002703300000000, -0.0184753200000000 ] - [ 0.0070325700000000, -0.0007627300000000, -0.0020895900000000 ] - [ 0.0070036400000000, -0.0014444900000000, 0.0009630100000000 ] - [ 0.0014564100000000, -0.0006860500000000, 0.0004741000000000 ] - [ 0.0094909100000000, 0.0035638500000000, 0.0050017000000000 ] - [ 0.0228992300000000, -0.0013052500000000, 0.0082358800000000 ] - [ 0.0010691100000000, -0.0009669700000000, 0.0007906300000000 ] - [ 0.0017930700000000, -0.0011318100000000, 0.0066886300000000 ] - [ 0.0036604900000000, 0.0002433200000000, 0.0041615300000000 ] - [ 0.0012890700000000, -0.0000165100000000, 0.0002935700000000 ] - [ 0.0006904400000000, 0.0004333900000000, 0.0005591900000000 ] - [ 0.0000241300000000, -0.0005176600000000, 0.0002049300000000 ] - [ 0.0145217500000000, -0.0001418200000000, 0.0095073300000000 ] - [ -0.0009193000000000, 0.0005463100000000, -0.0006254400000000 ] - [ 0.0161399400000000, -0.0073960500000000, 0.0042019400000000 ] - [ -0.0013549700000000, 0.0019581300000000, 0.0032495300000000 ] - [ -0.0014998200000000, -0.0009871600000000, -0.0009590700000000 ] - [ 0.0012092300000000, 0.0005627800000000, 0.0007644900000000 ] - [ 0.0084841400000000, -0.0016786700000000, 0.0081267300000000 ] - [ 0.0040723200000000, -0.0001296200000000, 0.0007701800000000 ] - [ 0.0011512600000000, -0.0008107200000000, 0.0007216200000000 ] - [ 0.0270332500000000, -0.0096613800000000, 0.0153915900000000 ] - [ 0.0009851500000000, 0.0000180600000000, 0.0004580200000000 ] - [ -0.0004748700000000, -0.0003970600000000, -0.0004106100000000 ] - [ 0.0040782400000000, 0.0015869600000000, 0.0029347100000000 ] - [ -0.0007478900000000, 0.0005311400000000, 0.0014531900000000 ] - [ -0.0005333600000000, -0.0004442700000000, 0.0005233000000000 ] - [ 0.0131199600000000, -0.0024726100000000, -0.0011460700000000 ] - [ -0.0002440400000000, -0.0006470300000000, -0.0003719900000000 ] - [ 0.0065976500000000, -0.0009959800000000, -0.0014363900000000 ] - [ 0.0012566800000000, -0.0002795900000000, 0.0006417800000000 ] - [ 0.0001260700000000, -0.0007588700000000, -0.0007595700000000 ] - [ 0.0053778800000000, -0.0017058500000000, -0.0013243900000000 ] - [ 0.0011431500000000, 0.0006801400000000, -0.0000462500000000 ] - [ 0.0069155600000000, 0.0060037100000000, -0.0003282000000000 ] - [ 0.0007899300000000, 0.0000899800000000, 0.0004500700000000 ] - [ -0.0015486200000000, -0.0012757300000000, -0.0008779400000000 ] - [ 0.0004507100000000, -0.0001022400000000, 0.0001257200000000 ] - [ 0.0064531100000000, 0.0002994300000000, -0.0028220500000000 ] - [ -0.0024495800000000, -0.0009986100000000, 0.0016105100000000 ] - [ -0.0004221200000000, 0.0012781600000000, 0.0001849500000000 ] - [ -0.0006040100000000, 0.0004766300000000, -0.0004063200000000 ] - [ -0.0041144200000000, 0.0010567000000000, -0.0047435900000000 ] - [ -0.0000539600000000, -0.0008115700000000, 0.0003409400000000 ] - [ -0.0083533100000000, 0.0033078600000000, -0.0034794800000000 ] - [ 0.0000309200000000, 0.0003853800000000, -0.0001191300000000 ] - [ -0.0035611800000000, 0.0006432700000000, -0.0028332500000000 ] - [ -0.0035793900000000, -0.0008925300000000, 0.0004170500000000 ] - [ -0.0010102100000000, 0.0001531000000000, -0.0005413900000000 ] - [ -0.0049221100000000, -0.0016340100000000, 0.0014202000000000 ] - [ -0.0008138000000000, 0.0005722600000000, -0.0000212700000000 ] - [ 0.0020043400000000, -0.0002438300000000, -0.0002565800000000 ] - [ 0.0007202400000000, 0.0012043000000000, 0.0003027200000000 ] - [ -0.0199219900000000, 0.0057443200000000, -0.0116466400000000 ] - [ -0.0011232000000000, 0.0001130500000000, -0.0004416500000000 ] - [ -0.0003217000000000, 0.0007426800000000, -0.0003006800000000 ] - [ -0.0078866500000000, 0.0001322300000000, -0.0052166700000000 ] - [ 0.0008183900000000, 0.0015413600000000, -0.0010284600000000 ] - [ 0.0002968700000000, -0.0002960600000000, -0.0008051700000000 ] - [ 0.0095679900000000, 0.0006845300000000, 0.0013475800000000 ] - [ 0.0022250900000000, 0.0003760000000000, 0.0004919800000000 ] - [ -0.0007087200000000, 0.0008878700000000, 0.0006185500000000 ] - [ -0.0028390500000000, -0.0030405900000000, -0.0000282700000000 ] - [ 0.0005020100000000, -0.0000114700000000, 0.0013119000000000 ] - [ 0.0013089300000000, 0.0001293300000000, 0.0033627700000000 ] - [ 0.0071058900000000, -0.0007386700000000, 0.0008815500000000 ] - [ 0.0002333500000000, 0.0004339100000000, 0.0000055200000000 ] - [ 0.0000788600000000, 0.0004919800000000, 0.0003370500000000 ] - [ 0.0099080300000000, 0.0002222200000000, 0.0016188900000000 ] - [ -0.0001797800000000, 0.0005575600000000, 0.0000481700000000 ] - [ -0.0011242000000000, -0.0004574300000000, 0.0005959100000000 ] - [ -0.0003298500000000, 0.0002344300000000, -0.0000497900000000 ] - [ -0.0036798900000000, -0.0004961300000000, 0.0007265400000000 ] - [ 0.0304683500000000, 0.0093912300000000, 0.0074852800000000 ] - [ 0.0002107000000000, -0.0000717800000000, -0.0000414200000000 ] - [ -0.0007712000000000, -0.0008728200000000, -0.0036766600000000 ] - [ -0.0000322700000000, 0.0002418600000000, -0.0002942800000000 ] - [ -0.0014395300000000, 0.0006606400000000, -0.0005804000000000 ] - [ -0.0019940700000000, -0.0000495600000000, -0.0002536200000000 ] - [ -0.0033581200000000, -0.0033208400000000, -0.0021532000000000 ] - [ -0.0009230700000000, 0.0009017200000000, -0.0011784600000000 ]- atom: 9 displacement: [ -0.0099997632412673, 0.0000000000000000, -0.0000688121980391 ] forces: - [ -0.0001276900000000, -0.0005468600000000, 0.0001315100000000 ] - [ -0.0077941600000000, -0.0027031200000000, 0.0011294500000000 ] - [ 0.0002957300000000, 0.0015429200000000, -0.0042268400000000 ] - [ 0.0001022100000000, 0.0009912400000000, -0.0001416400000000 ] - [ -0.0018205500000000, -0.0104333500000000, -0.0013213500000000 ] - [ 0.0002087700000000, 0.0016233300000000, -0.0003555800000000 ] - [ -0.0004300500000000, 0.0000422500000000, 0.0002686400000000 ] - [ -0.0002716000000000, 0.0019348000000000, 0.0004561900000000 ] - [ 0.1389443500000000, 0.0058701200000000, 0.0143319800000000 ] - [ 0.0015131600000000, 0.0002687000000000, 0.0002376800000000 ] - [ 0.0052905800000000, -0.0007633500000000, 0.0036207900000000 ] - [ 0.0080598300000000, 0.0022237500000000, 0.0015195700000000 ] - [ 0.0054771200000000, 0.0104252600000000, 0.0059263600000000 ] - [ 0.0054945200000000, -0.0127535500000000, 0.0062955300000000 ] - [ 0.0007515400000000, 0.0005021700000000, 0.0009326500000000 ] - [ 0.0030309400000000, 0.0005173000000000, 0.0183705500000000 ] - [ -0.0071844000000000, 0.0004633900000000, 0.0019850300000000 ] - [ -0.0071713600000000, 0.0011924800000000, -0.0010473000000000 ] - [ -0.0012865700000000, 0.0009397200000000, -0.0003834000000000 ] - [ -0.0093044000000000, -0.0032676700000000, -0.0048564200000000 ] - [ -0.0228852200000000, 0.0010904800000000, -0.0082359000000000 ] - [ -0.0008962000000000, 0.0006990400000000, -0.0007086400000000 ] - [ -0.0019415000000000, 0.0013814400000000, -0.0067420800000000 ] - [ -0.0038253300000000, 0.0000090000000000, -0.0042473300000000 ] - [ -0.0010474200000000, 0.0002761500000000, 0.0000322900000000 ] - [ -0.0004167300000000, -0.0001635700000000, -0.0002074000000000 ] - [ 0.0002435700000000, 0.0002458200000000, 0.0001442800000000 ] - [ -0.0143496800000000, 0.0000002000000000, -0.0091932300000000 ] - [ 0.0006621700000000, -0.0002817400000000, 0.0002825300000000 ] - [ -0.0164154800000000, 0.0077407100000000, -0.0044068400000000 ] - [ 0.0012662800000000, -0.0021854100000000, -0.0035246300000000 ] - [ 0.0012210500000000, 0.0007132800000000, 0.0006038700000000 ] - [ -0.0009172700000000, -0.0002865900000000, -0.0004034600000000 ] - [ -0.0080589000000000, 0.0020400500000000, -0.0077360600000000 ] - [ -0.0037959100000000, -0.0001559000000000, -0.0003899600000000 ] - [ -0.0008732700000000, 0.0005379400000000, -0.0003663100000000 ] - [ -0.0269794100000000, 0.0097500000000000, -0.0156365700000000 ] - [ -0.0012638200000000, 0.0002517700000000, -0.0008132100000000 ] - [ 0.0001867300000000, 0.0001222500000000, 0.0000489600000000 ] - [ -0.0043738000000000, -0.0018625000000000, -0.0033010800000000 ] - [ 0.0009108000000000, -0.0002667000000000, -0.0011339300000000 ] - [ 0.0006831200000000, 0.0007016500000000, -0.0002422300000000 ] - [ -0.0114124600000000, 0.0017281300000000, 0.0015299900000000 ] - [ 0.0009937600000000, 0.0004882600000000, 0.0006720800000000 ] - [ -0.0068002000000000, 0.0007110500000000, 0.0010627700000000 ] - [ -0.0013996000000000, 0.0000258000000000, -0.0009220900000000 ] - [ -0.0008784200000000, 0.0005867000000000, 0.0004511200000000 ] - [ -0.0061849000000000, 0.0016606000000000, 0.0008850700000000 ] - [ -0.0009828600000000, -0.0009366600000000, 0.0003314700000000 ] - [ -0.0065334800000000, -0.0058719400000000, 0.0007901300000000 ] - [ -0.0000315500000000, 0.0000706000000000, -0.0001405300000000 ] - [ 0.0023047200000000, 0.0014494700000000, 0.0011937600000000 ] - [ -0.0006130900000000, 0.0003557700000000, -0.0004135600000000 ] - [ -0.0069888000000000, 0.0002501500000000, 0.0028658400000000 ] - [ 0.0016988400000000, 0.0011816700000000, -0.0019453800000000 ] - [ -0.0003262100000000, -0.0011170800000000, -0.0004870800000000 ] - [ 0.0007375200000000, -0.0002198400000000, 0.0006816900000000 ] - [ 0.0041557500000000, -0.0008566500000000, 0.0049828000000000 ] - [ 0.0007892500000000, 0.0006617300000000, -0.0000466900000000 ] - [ 0.0090440400000000, -0.0034791800000000, 0.0037015300000000 ] - [ -0.0001707900000000, -0.0006323700000000, -0.0001543800000000 ] - [ 0.0034287600000000, -0.0009063300000000, 0.0025666100000000 ] - [ 0.0028525200000000, 0.0007433000000000, -0.0006925400000000 ] - [ 0.0002629900000000, -0.0003147300000000, 0.0002424600000000 ] - [ 0.0050675600000000, 0.0013890600000000, -0.0011680000000000 ] - [ 0.0009588200000000, -0.0008271900000000, 0.0003010500000000 ] - [ -0.0013830600000000, 0.0003718100000000, 0.0004837400000000 ] - [ 0.0000293700000000, -0.0010368700000000, -0.0000040500000000 ] - [ 0.0196340400000000, -0.0054237400000000, 0.0113065300000000 ] - [ 0.0009780200000000, 0.0001441400000000, 0.0001582100000000 ] - [ -0.0004192100000000, -0.0005740300000000, 0.0000016200000000 ] - [ 0.0072244600000000, -0.0000391100000000, 0.0049696200000000 ] - [ -0.0008004800000000, -0.0006183400000000, 0.0010284200000000 ] - [ -0.0003001100000000, 0.0012235500000000, 0.0008105600000000 ] - [ -0.0092558000000000, -0.0010149700000000, -0.0012521000000000 ] - [ -0.0018925700000000, -0.0006321900000000, -0.0003876100000000 ] - [ 0.0007186500000000, -0.0018043600000000, -0.0006125300000000 ] - [ 0.0028396800000000, 0.0021001000000000, 0.0000266300000000 ] - [ -0.0001695700000000, 0.0002702400000000, -0.0012110400000000 ] - [ -0.0009708100000000, 0.0001252600000000, -0.0032591300000000 ] - [ -0.0074389100000000, 0.0009983700000000, -0.0009946400000000 ] - [ -0.0005671200000000, -0.0001749500000000, -0.0001047700000000 ] - [ -0.0004107200000000, -0.0007496100000000, -0.0004378900000000 ] - [ -0.0096549400000000, -0.0002565400000000, -0.0021431000000000 ] - [ 0.0001782100000000, 0.0003681200000000, -0.0000479100000000 ] - [ 0.0011180100000000, 0.0013811700000000, -0.0006073000000000 ] - [ 0.0006627400000000, -0.0004870500000000, 0.0001491800000000 ] - [ 0.0040104900000000, 0.0002269600000000, -0.0006305400000000 ] - [ -0.0326560500000000, -0.0110832600000000, -0.0082070700000000 ] - [ -0.0002115100000000, -0.0008521000000000, 0.0000400400000000 ] - [ 0.0011006000000000, 0.0011261200000000, 0.0037808400000000 ] - [ 0.0003650900000000, 0.0000201300000000, 0.0003951600000000 ] - [ 0.0010994100000000, -0.0003958700000000, 0.0004682400000000 ] - [ 0.0016643900000000, 0.0003064700000000, 0.0001482100000000 ] - [ 0.0030354700000000, 0.0030737700000000, 0.0020652500000000 ] - [ 0.0005883200000000, -0.0011604800000000, 0.0010828600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001663700000000, 0.0011695000000000, -0.0000008500000000 ] - [ 0.0019585100000000, -0.0051535400000000, 0.0001226500000000 ] - [ -0.0021983700000000, -0.0033930800000000, -0.0014031000000000 ] - [ 0.0001198100000000, 0.0031826200000000, -0.0000245400000000 ] - [ 0.0076589900000000, 0.0036511100000000, 0.0027677300000000 ] - [ -0.0013525300000000, 0.0023486300000000, 0.0000825400000000 ] - [ 0.0000177900000000, 0.0023240700000000, 0.0004486000000000 ] - [ -0.0001807500000000, 0.0015817700000000, -0.0008109300000000 ] - [ -0.0060185100000000, -0.1398351800000000, -0.0026021600000000 ] - [ -0.0004860200000000, 0.0089235800000000, 0.0002045500000000 ] - [ 0.0011152100000000, 0.0109294600000000, -0.0147135900000000 ] - [ -0.0020891500000000, 0.0091455600000000, 0.0081116000000000 ] - [ -0.0125375000000000, 0.0187421000000000, 0.0107241500000000 ] - [ 0.0107925400000000, 0.0188895300000000, -0.0096679500000000 ] - [ 0.0002912700000000, 0.0068048000000000, -0.0004583700000000 ] - [ 0.0003293500000000, -0.0154539600000000, -0.0010613400000000 ] - [ -0.0014102100000000, 0.0020348700000000, 0.0011981800000000 ] - [ -0.0006865000000000, 0.0020095000000000, -0.0003777100000000 ] - [ -0.0007314600000000, 0.0064333000000000, 0.0006503600000000 ] - [ 0.0035202700000000, -0.0134562500000000, -0.0024461200000000 ] - [ 0.0013023400000000, -0.0125618400000000, 0.0030231300000000 ] - [ 0.0009168200000000, 0.0059906300000000, -0.0003700900000000 ] - [ 0.0011887300000000, 0.0012558900000000, -0.0014186600000000 ] - [ -0.0002044000000000, 0.0060780400000000, 0.0005274800000000 ] - [ -0.0029802400000000, -0.0007521100000000, -0.0017206700000000 ] - [ 0.0022833200000000, 0.0006756100000000, 0.0017243400000000 ] - [ -0.0033778500000000, 0.0005082600000000, -0.0023015500000000 ] - [ 0.0199740700000000, -0.0052222000000000, 0.0133716300000000 ] - [ 0.0003261400000000, 0.0000890900000000, -0.0002411100000000 ] - [ -0.0133074700000000, 0.0049553200000000, -0.0064603400000000 ] - [ 0.0112622100000000, 0.0052204900000000, 0.0082155000000000 ] - [ 0.0002806300000000, 0.0000465200000000, 0.0001690100000000 ] - [ 0.0043160900000000, 0.0011903900000000, 0.0028848200000000 ] - [ -0.0210502600000000, -0.0061385500000000, -0.0142170300000000 ] - [ 0.0061805700000000, -0.0020025500000000, 0.0039547000000000 ] - [ -0.0015500000000000, 0.0004577000000000, -0.0010706900000000 ] - [ -0.0124026300000000, 0.0063756300000000, -0.0079372700000000 ] - [ 0.0000261500000000, 0.0001890300000000, -0.0002266900000000 ] - [ -0.0002172000000000, -0.0003530100000000, -0.0001379700000000 ] - [ -0.0001557600000000, 0.0001494900000000, -0.0001052100000000 ] - [ 0.0020380900000000, 0.0027680900000000, 0.0010103200000000 ] - [ -0.0015204900000000, -0.0027025500000000, -0.0000945200000000 ] - [ -0.0034241600000000, 0.0104702300000000, 0.0009897100000000 ] - [ 0.0002968600000000, -0.0031226000000000, -0.0004047100000000 ] - [ -0.0025584900000000, 0.0086565600000000, -0.0003453000000000 ] - [ -0.0000412700000000, -0.0033068100000000, 0.0003118500000000 ] - [ -0.0025422800000000, -0.0046763500000000, -0.0022229700000000 ] - [ 0.0034202300000000, 0.0131442400000000, 0.0002491300000000 ] - [ 0.0024836400000000, -0.0047995200000000, 0.0014919500000000 ] - [ 0.0009010100000000, 0.0171375500000000, 0.0019594900000000 ] - [ 0.0003997600000000, -0.0023490400000000, 0.0008946600000000 ] - [ 0.0008517400000000, 0.0026683200000000, -0.0003381300000000 ] - [ -0.0008275600000000, -0.0028162700000000, -0.0000935200000000 ] - [ 0.0009318900000000, 0.0085321000000000, 0.0033696500000000 ] - [ -0.0052926700000000, 0.0022168500000000, 0.0000991900000000 ] - [ 0.0011234800000000, -0.0023247100000000, 0.0001271600000000 ] - [ -0.0027245400000000, -0.0023678200000000, -0.0014686800000000 ] - [ 0.0145743700000000, 0.0077663900000000, 0.0086173000000000 ] - [ 0.0000351600000000, -0.0016132100000000, 0.0000411500000000 ] - [ 0.0076774200000000, -0.0007706200000000, 0.0050760500000000 ] - [ -0.0000926500000000, -0.0014485900000000, 0.0002389200000000 ] - [ 0.0004057700000000, 0.0009353000000000, -0.0011096400000000 ] - [ 0.0022811700000000, 0.0019827400000000, 0.0006498900000000 ] - [ -0.0020233000000000, -0.0019708800000000, -0.0008418500000000 ] - [ -0.0035959600000000, 0.0032360700000000, -0.0020460000000000 ] - [ 0.0011716800000000, -0.0022707100000000, 0.0007137300000000 ] - [ -0.0076870800000000, -0.0008085200000000, -0.0052362200000000 ] - [ -0.0000320000000000, -0.0020804300000000, 0.0005889500000000 ] - [ 0.0094546600000000, -0.0017297900000000, 0.0063730100000000 ] - [ -0.0004866800000000, -0.0017901700000000, -0.0002263000000000 ] - [ 0.0023665000000000, -0.0021168900000000, 0.0013889900000000 ] - [ -0.0143809100000000, 0.0063299100000000, -0.0091407500000000 ] - [ 0.0012262200000000, 0.0001834400000000, 0.0013757400000000 ] - [ -0.0003269000000000, -0.0010255300000000, -0.0008364300000000 ] - [ 0.0037672600000000, 0.0147100200000000, 0.0008034900000000 ] - [ 0.0004163900000000, -0.0044437100000000, -0.0002277400000000 ] - [ 0.0016728400000000, -0.0016686700000000, 0.0001880900000000 ] - [ -0.0025727700000000, -0.0009589100000000, 0.0004513800000000 ] - [ -0.0000794700000000, -0.0019138100000000, -0.0008035800000000 ] - [ -0.0005062500000000, 0.0007085100000000, 0.0009941200000000 ] - [ -0.0021562000000000, 0.0104054900000000, -0.0035371900000000 ] - [ -0.0000580100000000, -0.0024499900000000, 0.0000796800000000 ] - [ -0.0000827400000000, -0.0030250600000000, -0.0003522700000000 ] - [ 0.0010649000000000, 0.0096909700000000, 0.0005591000000000 ] - [ -0.0000578400000000, -0.0011631400000000, -0.0000074900000000 ] - [ 0.0002890600000000, 0.0037209600000000, -0.0003196500000000 ] - [ 0.0002795400000000, -0.0019346500000000, 0.0001269400000000 ] - [ -0.0000389000000000, 0.0022563500000000, 0.0003442600000000 ] - [ 0.0047192400000000, 0.0126580800000000, 0.0021725200000000 ] - [ 0.0001690900000000, -0.0024692000000000, 0.0000579800000000 ] - [ 0.0001000800000000, 0.0038534300000000, 0.0002689100000000 ] - [ 0.0000675300000000, -0.0022928500000000, -0.0001112400000000 ] - [ 0.0001286100000000, -0.0015067800000000, -0.0002545900000000 ] - [ -0.0007862900000000, 0.0003153100000000, 0.0003953100000000 ] - [ -0.0015267700000000, 0.0006866400000000, -0.0001709300000000 ] - [ 0.0003503300000000, -0.0021459800000000, -0.0002259000000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001677300000000, -0.0030679400000000, 0.0000046300000000 ] - [ -0.0019840400000000, 0.0032404400000000, -0.0001280600000000 ] - [ 0.0021753600000000, 0.0052927000000000, 0.0013788600000000 ] - [ -0.0001177500000000, -0.0012818900000000, 0.0000219800000000 ] - [ -0.0077548200000000, -0.0055515600000000, -0.0027988300000000 ] - [ 0.0013333700000000, -0.0042421900000000, -0.0000800900000000 ] - [ -0.0000198200000000, -0.0004101500000000, -0.0004521300000000 ] - [ 0.0001859700000000, 0.0003115200000000, 0.0007997000000000 ] - [ 0.0055973500000000, 0.1402062200000000, 0.0025184100000000 ] - [ 0.0003164200000000, -0.0091820800000000, -0.0002877600000000 ] - [ -0.0009471700000000, -0.0106694000000000, 0.0149440500000000 ] - [ 0.0022312400000000, -0.0088538700000000, -0.0079409000000000 ] - [ 0.0128673000000000, -0.0191550200000000, -0.0107802800000000 ] - [ -0.0104617500000000, -0.0190073100000000, 0.0096008000000000 ] - [ -0.0004603700000000, -0.0065365200000000, 0.0003711900000000 ] - [ -0.0004746300000000, 0.0157018800000000, 0.0009928900000000 ] - [ 0.0012411000000000, -0.0022727600000000, -0.0012809500000000 ] - [ 0.0005327500000000, -0.0022977800000000, 0.0002915200000000 ] - [ 0.0009052300000000, -0.0061631900000000, -0.0005696200000000 ] - [ -0.0033433800000000, 0.0136835600000000, 0.0025361400000000 ] - [ -0.0010499600000000, 0.0122579600000000, -0.0029107800000000 ] - [ -0.0007524300000000, -0.0062550500000000, 0.0004557800000000 ] - [ -0.0013463200000000, -0.0009497100000000, 0.0013386100000000 ] - [ 0.0000354900000000, -0.0058155700000000, -0.0006059200000000 ] - [ 0.0032512100000000, 0.0010200700000000, 0.0020764400000000 ] - [ -0.0019996300000000, -0.0004036900000000, -0.0013645900000000 ] - [ 0.0036777100000000, -0.0007807100000000, 0.0026700500000000 ] - [ -0.0196410200000000, 0.0050153000000000, -0.0129757700000000 ] - [ -0.0006130000000000, 0.0001838300000000, -0.0001193300000000 ] - [ 0.0130493200000000, -0.0046891800000000, 0.0061722900000000 ] - [ -0.0114648200000000, -0.0055001000000000, -0.0085680700000000 ] - [ -0.0005684300000000, -0.0003219800000000, -0.0005314800000000 ] - [ -0.0040721100000000, -0.0009269300000000, -0.0025531200000000 ] - [ 0.0212657800000000, 0.0064398200000000, 0.0144954900000000 ] - [ -0.0059275800000000, 0.0017418400000000, -0.0036224900000000 ] - [ 0.0018232800000000, -0.0007288000000000, 0.0014224600000000 ] - [ 0.0121806100000000, -0.0061493100000000, 0.0075729700000000 ] - [ -0.0002816000000000, 0.0000738600000000, -0.0001136700000000 ] - [ -0.0000435900000000, 0.0000885200000000, -0.0002053800000000 ] - [ -0.0001317400000000, -0.0004205700000000, -0.0002559000000000 ] - [ -0.0018915600000000, -0.0025371700000000, -0.0007129200000000 ] - [ 0.0016614100000000, 0.0029551400000000, 0.0003831300000000 ] - [ 0.0045327800000000, -0.0108381800000000, -0.0006532400000000 ] - [ 0.0004417400000000, 0.0029555600000000, 0.0006997400000000 ] - [ 0.0024098100000000, -0.0091334900000000, -0.0002491400000000 ] - [ -0.0001036200000000, 0.0030461100000000, -0.0005866800000000 ] - [ 0.0018056900000000, 0.0045356400000000, 0.0019427500000000 ] - [ -0.0044066400000000, -0.0127403200000000, -0.0010236700000000 ] - [ -0.0023523500000000, 0.0045623900000000, -0.0012207300000000 ] - [ -0.0002482300000000, -0.0167027400000000, -0.0012283300000000 ] - [ 0.0003439300000000, 0.0025112800000000, -0.0005998000000000 ] - [ -0.0000858300000000, -0.0024856400000000, 0.0006352500000000 ] - [ 0.0006849400000000, 0.0030727100000000, -0.0001923000000000 ] - [ -0.0012907500000000, -0.0080559400000000, -0.0034598600000000 ] - [ 0.0045661900000000, -0.0020801000000000, -0.0004191100000000 ] - [ -0.0018707200000000, 0.0024904600000000, -0.0004295400000000 ] - [ 0.0028976800000000, 0.0026228500000000, 0.0017686700000000 ] - [ -0.0143781000000000, -0.0075008200000000, -0.0082908500000000 ] - [ 0.0007277300000000, 0.0014449500000000, 0.0002640100000000 ] - [ -0.0069634900000000, 0.0006161700000000, -0.0048088700000000 ] - [ -0.0000678600000000, 0.0011807200000000, -0.0005298000000000 ] - [ -0.0005499900000000, -0.0011776900000000, 0.0008201100000000 ] - [ -0.0030377500000000, -0.0021507900000000, -0.0009537700000000 ] - [ 0.0012628700000000, 0.0018098300000000, 0.0005334600000000 ] - [ 0.0037481900000000, -0.0035001900000000, 0.0023466800000000 ] - [ -0.0010180000000000, 0.0020169000000000, -0.0004264600000000 ] - [ 0.0083841400000000, 0.0009608500000000, 0.0055050300000000 ] - [ 0.0007917800000000, 0.0022500300000000, -0.0002819100000000 ] - [ -0.0095865700000000, 0.0019878000000000, -0.0066335200000000 ] - [ 0.0003215300000000, 0.0020536100000000, -0.0000650200000000 ] - [ -0.0031381200000000, 0.0022767000000000, -0.0017067200000000 ] - [ 0.0135909800000000, -0.0061812900000000, 0.0088038800000000 ] - [ -0.0012255600000000, 0.0007220500000000, -0.0013765700000000 ] - [ 0.0003238800000000, 0.0019517500000000, 0.0008361400000000 ] - [ -0.0037334600000000, -0.0165701800000000, -0.0005337400000000 ] - [ -0.0000841500000000, 0.0041615100000000, 0.0003230700000000 ] - [ -0.0016835300000000, 0.0007403900000000, -0.0001937900000000 ] - [ 0.0025591200000000, 0.0000482400000000, -0.0004450300000000 ] - [ 0.0004149400000000, 0.0021679400000000, 0.0009085900000000 ] - [ 0.0008317300000000, -0.0004275900000000, -0.0008847000000000 ] - [ 0.0018129900000000, -0.0102595300000000, 0.0036798600000000 ] - [ -0.0002727700000000, 0.0027092100000000, -0.0001833000000000 ] - [ -0.0002508800000000, 0.0027676500000000, 0.0002551000000000 ] - [ -0.0012523300000000, -0.0098525700000000, -0.0007768900000000 ] - [ 0.0000581700000000, 0.0020829000000000, 0.0000107200000000 ] - [ -0.0002970600000000, -0.0027939000000000, 0.0003212300000000 ] - [ 0.0000512900000000, 0.0016702400000000, -0.0000267700000000 ] - [ 0.0003636800000000, -0.0025078800000000, -0.0002390300000000 ] - [ -0.0050029000000000, -0.0136340500000000, -0.0022544600000000 ] - [ -0.0001627100000000, 0.0015449600000000, -0.0000585400000000 ] - [ 0.0002267600000000, -0.0035924500000000, -0.0001749700000000 ] - [ 0.0002644700000000, 0.0025543100000000, 0.0002102300000000 ] - [ -0.0004616700000000, 0.0017556000000000, 0.0001534300000000 ] - [ 0.0004491000000000, -0.0000478300000000, -0.0004930100000000 ] - [ 0.0011870400000000, -0.0009701400000000, 0.0000671000000000 ] - [ -0.0006792600000000, 0.0018897800000000, 0.0001257000000000 ]- atom: 9 displacement: [ -0.0042611724877978, 0.0000000000000000, 0.0090466794476888 ] forces: - [ -0.0001361900000000, -0.0006735700000000, 0.0000409600000000 ] - [ -0.0056699000000000, -0.0015646200000000, -0.0016392700000000 ] - [ 0.0056185900000000, 0.0004023900000000, 0.0036571300000000 ] - [ 0.0001712700000000, 0.0011758900000000, -0.0000304100000000 ] - [ 0.0000459800000000, -0.0022443500000000, -0.0028633900000000 ] - [ 0.0013221700000000, -0.0005895400000000, -0.0018151800000000 ] - [ -0.0010629300000000, 0.0017738800000000, 0.0013118800000000 ] - [ -0.0008338600000000, 0.0008702700000000, 0.0022114900000000 ] - [ 0.0467272200000000, -0.0000162100000000, -0.0997112900000000 ] - [ 0.0003507400000000, 0.0002640100000000, -0.0011858000000000 ] - [ -0.0009968300000000, -0.0137704200000000, 0.0052184300000000 ] - [ 0.0021207800000000, 0.0083402800000000, 0.0049223100000000 ] - [ -0.0032413200000000, 0.0130894200000000, -0.0017267700000000 ] - [ -0.0029362600000000, -0.0152392500000000, -0.0015882300000000 ] - [ -0.0006184500000000, 0.0006646400000000, 0.0011131300000000 ] - [ -0.0156587100000000, 0.0012350000000000, 0.0325924800000000 ] - [ -0.0022059900000000, -0.0001747900000000, 0.0007681900000000 ] - [ -0.0049603100000000, 0.0015606200000000, -0.0005269800000000 ] - [ -0.0001193000000000, 0.0010291600000000, 0.0008027500000000 ] - [ 0.0004759600000000, -0.0035777700000000, 0.0045766500000000 ] - [ -0.0021323100000000, -0.0023241000000000, -0.0053056100000000 ] - [ 0.0003503100000000, 0.0005995900000000, -0.0006915000000000 ] - [ 0.0051936700000000, 0.0019196700000000, -0.0006166600000000 ] - [ 0.0021226700000000, -0.0004439500000000, 0.0009226500000000 ] - [ 0.0001420700000000, 0.0003387600000000, 0.0002498300000000 ] - [ -0.0003059000000000, -0.0000956300000000, -0.0002189700000000 ] - [ 0.0008203600000000, -0.0003112700000000, 0.0006735300000000 ] - [ 0.0044594400000000, -0.0008795100000000, 0.0039412400000000 ] - [ -0.0008001400000000, 0.0004178200000000, -0.0006340700000000 ] - [ -0.0202874800000000, 0.0071753000000000, -0.0125719300000000 ] - [ 0.0173078100000000, 0.0059854900000000, 0.0126939600000000 ] - [ 0.0001394200000000, -0.0000707900000000, 0.0001171500000000 ] - [ 0.0005286400000000, 0.0006224600000000, 0.0003962000000000 ] - [ 0.0121990700000000, 0.0026285100000000, 0.0082882200000000 ] - [ -0.0054546400000000, 0.0011856600000000, -0.0027002100000000 ] - [ -0.0007221900000000, 0.0004465700000000, -0.0002982600000000 ] - [ -0.0048695700000000, 0.0014490600000000, -0.0015568300000000 ] - [ -0.0009613800000000, 0.0005815700000000, -0.0007904100000000 ] - [ 0.0009353400000000, 0.0003150800000000, 0.0005681900000000 ] - [ 0.0018054600000000, 0.0003422200000000, 0.0008118700000000 ] - [ 0.0022354100000000, -0.0000186700000000, -0.0034374900000000 ] - [ 0.0009599700000000, 0.0002974800000000, -0.0008855000000000 ] - [ -0.0058669300000000, 0.0014292900000000, 0.0051234000000000 ] - [ 0.0009632300000000, 0.0002064900000000, 0.0011585900000000 ] - [ -0.0059155000000000, 0.0003733000000000, 0.0079449400000000 ] - [ -0.0004830600000000, 0.0005420400000000, -0.0007214100000000 ] - [ -0.0009830000000000, -0.0009296700000000, 0.0005764100000000 ] - [ -0.0063251500000000, -0.0029528300000000, 0.0048684900000000 ] - [ -0.0011651500000000, 0.0001881300000000, 0.0010272500000000 ] - [ -0.0037113800000000, 0.0017982700000000, 0.0064408200000000 ] - [ -0.0004089900000000, 0.0005452500000000, -0.0009514100000000 ] - [ 0.0008877200000000, -0.0012005300000000, -0.0037337200000000 ] - [ 0.0007019000000000, 0.0007875800000000, 0.0005029300000000 ] - [ -0.0014708100000000, 0.0006945500000000, 0.0104828800000000 ] - [ 0.0055651600000000, 0.0014326500000000, -0.0017467000000000 ] - [ 0.0003227700000000, -0.0011682300000000, -0.0005020900000000 ] - [ -0.0004664700000000, -0.0007087400000000, 0.0001766700000000 ] - [ -0.0075107300000000, -0.0016842100000000, -0.0034928000000000 ] - [ 0.0009867100000000, -0.0001485100000000, 0.0005669000000000 ] - [ 0.0131053000000000, -0.0032246900000000, 0.0101155800000000 ] - [ -0.0009441100000000, -0.0006308300000000, -0.0003498700000000 ] - [ -0.0018714400000000, -0.0006250000000000, -0.0005301900000000 ] - [ 0.0003077500000000, 0.0000730300000000, -0.0004079000000000 ] - [ -0.0000377600000000, -0.0003782500000000, 0.0001832700000000 ] - [ 0.0040432100000000, -0.0004502800000000, 0.0011100300000000 ] - [ 0.0009034100000000, -0.0009980200000000, 0.0003002300000000 ] - [ -0.0126283600000000, -0.0033719700000000, -0.0088161500000000 ] - [ 0.0000464200000000, 0.0002968900000000, -0.0003562800000000 ] - [ 0.0049792700000000, -0.0011120200000000, 0.0020320700000000 ] - [ 0.0006488800000000, -0.0003833000000000, -0.0001659200000000 ] - [ -0.0009652700000000, -0.0002961200000000, -0.0005470200000000 ] - [ -0.0033544700000000, 0.0010906700000000, -0.0023328100000000 ] - [ -0.0030690600000000, 0.0024765400000000, -0.0011684600000000 ] - [ -0.0012018900000000, 0.0001415100000000, -0.0003046900000000 ] - [ -0.0034225200000000, -0.0022891300000000, 0.0073311500000000 ] - [ -0.0004778900000000, -0.0005437900000000, 0.0018227300000000 ] - [ 0.0011330400000000, -0.0009184700000000, -0.0000125300000000 ] - [ 0.0024733700000000, 0.0012081600000000, 0.0013307600000000 ] - [ 0.0012044500000000, -0.0004013400000000, -0.0014303000000000 ] - [ 0.0011905800000000, 0.0008059100000000, -0.0039418000000000 ] - [ 0.0010788100000000, -0.0020717000000000, 0.0181038800000000 ] - [ -0.0002881400000000, -0.0005513200000000, 0.0001557200000000 ] - [ -0.0000298000000000, -0.0008687300000000, -0.0002434900000000 ] - [ -0.0046695900000000, -0.0000707700000000, 0.0041858800000000 ] - [ 0.0002603700000000, 0.0001943100000000, -0.0002426900000000 ] - [ 0.0016832000000000, 0.0014656500000000, -0.0027236600000000 ] - [ 0.0003821300000000, -0.0003571700000000, -0.0000873900000000 ] - [ 0.0019570400000000, 0.0007053000000000, -0.0004486600000000 ] - [ -0.0070828100000000, -0.0008885700000000, 0.0038894600000000 ] - [ -0.0002192200000000, -0.0006549400000000, 0.0002728700000000 ] - [ -0.0018827400000000, 0.0009288400000000, 0.0004966700000000 ] - [ -0.0000423700000000, 0.0000245500000000, 0.0001936000000000 ] - [ -0.0000606200000000, -0.0008182400000000, -0.0009257900000000 ] - [ 0.0003742200000000, 0.0006711400000000, -0.0013102700000000 ] - [ -0.0003718700000000, 0.0007088800000000, 0.0010841700000000 ] - [ -0.0003305500000000, -0.0008079100000000, 0.0009331800000000 ]- atom: 9 displacement: [ 0.0042611724877978, 0.0000000000000000, -0.0090466794476888 ] forces: - [ 0.0001333000000000, -0.0012281600000000, -0.0000350000000000 ] - [ 0.0056969400000000, -0.0003414300000000, 0.0016753500000000 ] - [ -0.0055602200000000, 0.0015030500000000, -0.0036492700000000 ] - [ -0.0001679900000000, 0.0007248800000000, 0.0000248100000000 ] - [ -0.0000207800000000, 0.0003826700000000, 0.0028797700000000 ] - [ -0.0013141900000000, -0.0013112200000000, 0.0018089100000000 ] - [ 0.0010630900000000, 0.0001182600000000, -0.0013164900000000 ] - [ 0.0008260200000000, 0.0010390900000000, -0.0022106600000000 ] - [ -0.0474799300000000, -0.0003356700000000, 0.0993241800000000 ] - [ -0.0005168800000000, -0.0005261400000000, 0.0010996800000000 ] - [ 0.0011747900000000, 0.0139410700000000, -0.0051781000000000 ] - [ -0.0019109900000000, -0.0080198700000000, -0.0048480600000000 ] - [ 0.0033961300000000, -0.0134006300000000, 0.0019014000000000 ] - [ 0.0030612400000000, 0.0150369500000000, 0.0017385000000000 ] - [ 0.0004479200000000, -0.0004038200000000, -0.0011968400000000 ] - [ 0.0154784700000000, -0.0009633900000000, -0.0326717000000000 ] - [ 0.0020273600000000, -0.0000915500000000, -0.0008484400000000 ] - [ 0.0047778000000000, -0.0018146900000000, 0.0004492900000000 ] - [ 0.0002836800000000, -0.0007694200000000, -0.0007151700000000 ] - [ -0.0003715700000000, 0.0038571100000000, -0.0044920300000000 ] - [ 0.0024015100000000, 0.0020393400000000, 0.0053745500000000 ] - [ -0.0001792900000000, -0.0008614100000000, 0.0007745200000000 ] - [ -0.0053728600000000, -0.0016524000000000, 0.0005227800000000 ] - [ -0.0022808700000000, 0.0006860200000000, -0.0010197300000000 ] - [ 0.0001770200000000, -0.0000512400000000, 0.0001365100000000 ] - [ 0.0005861100000000, 0.0003674100000000, 0.0005757200000000 ] - [ -0.0005448800000000, 0.0000395800000000, -0.0003212200000000 ] - [ -0.0042751600000000, 0.0006524100000000, -0.0036661700000000 ] - [ 0.0005226000000000, -0.0001454600000000, 0.0002775900000000 ] - [ 0.0199157300000000, -0.0068503400000000, 0.0122173200000000 ] - [ -0.0176254200000000, -0.0063316500000000, -0.0131761800000000 ] - [ -0.0004248100000000, -0.0002049500000000, -0.0004767900000000 ] - [ -0.0002437600000000, -0.0003524800000000, -0.0000366900000000 ] - [ -0.0118414700000000, -0.0022907200000000, -0.0078636800000000 ] - [ 0.0056514100000000, -0.0014256100000000, 0.0029954700000000 ] - [ 0.0009958500000000, -0.0007170700000000, 0.0006516600000000 ] - [ 0.0045760400000000, -0.0011636600000000, 0.0011465900000000 ] - [ 0.0006827900000000, -0.0003125600000000, 0.0004349400000000 ] - [ -0.0012087600000000, -0.0005849700000000, -0.0009209800000000 ] - [ -0.0020282600000000, -0.0005972400000000, -0.0011370300000000 ] - [ -0.0021247800000000, 0.0002932100000000, 0.0036983000000000 ] - [ -0.0008134500000000, -0.0000453300000000, 0.0011646600000000 ] - [ 0.0067243700000000, -0.0016351000000000, -0.0047702100000000 ] - [ -0.0002145600000000, -0.0003667900000000, -0.0008614800000000 ] - [ 0.0058514000000000, -0.0010293200000000, -0.0090277600000000 ] - [ 0.0003444500000000, -0.0007960200000000, 0.0004425600000000 ] - [ 0.0002336700000000, 0.0007654400000000, -0.0008876600000000 ] - [ 0.0054895500000000, 0.0030071100000000, -0.0053454900000000 ] - [ 0.0013152900000000, -0.0004500900000000, -0.0007421100000000 ] - [ 0.0039135400000000, -0.0020203700000000, -0.0061563000000000 ] - [ 0.0011540600000000, -0.0003798100000000, 0.0012487400000000 ] - [ -0.0001802300000000, 0.0013304800000000, 0.0040035200000000 ] - [ -0.0008482000000000, -0.0005308900000000, -0.0007778500000000 ] - [ 0.0008153600000000, -0.0000240000000000, -0.0102318200000000 ] - [ -0.0062399100000000, -0.0012323200000000, 0.0014668700000000 ] - [ -0.0010686400000000, 0.0013248300000000, 0.0002017600000000 ] - [ 0.0006097000000000, 0.0009671000000000, 0.0001018000000000 ] - [ 0.0075871500000000, 0.0019071100000000, 0.0037360200000000 ] - [ -0.0002387700000000, -0.0000150200000000, -0.0002627600000000 ] - [ -0.0123006400000000, 0.0030481600000000, -0.0097873400000000 ] - [ 0.0007932600000000, 0.0003741100000000, 0.0000665700000000 ] - [ 0.0016832800000000, 0.0003647400000000, 0.0002310400000000 ] - [ -0.0010848400000000, -0.0002438800000000, 0.0000855900000000 ] - [ -0.0007133400000000, 0.0002139100000000, -0.0004852300000000 ] - [ -0.0038544100000000, 0.0001757100000000, -0.0007886500000000 ] - [ -0.0007535300000000, 0.0007392200000000, -0.0000187700000000 ] - [ 0.0134250500000000, 0.0035514900000000, 0.0091704300000000 ] - [ 0.0007076700000000, -0.0001257100000000, 0.0006559100000000 ] - [ -0.0050617300000000, 0.0013446600000000, -0.0022594400000000 ] - [ -0.0007926900000000, 0.0006413400000000, -0.0001192200000000 ] - [ 0.0002184800000000, 0.0004587600000000, 0.0002490000000000 ] - [ 0.0026726800000000, -0.0009615300000000, 0.0020811900000000 ] - [ 0.0030514100000000, -0.0015398600000000, 0.0011686300000000 ] - [ 0.0011913500000000, 0.0007862700000000, 0.0003112600000000 ] - [ 0.0037773900000000, 0.0019789300000000, -0.0072146200000000 ] - [ 0.0008050400000000, 0.0002878600000000, -0.0017182400000000 ] - [ -0.0011330500000000, -0.0000075700000000, 0.0000062400000000 ] - [ -0.0024750500000000, -0.0021452900000000, -0.0013432800000000 ] - [ -0.0008723500000000, 0.0006668500000000, 0.0015252100000000 ] - [ -0.0008529100000000, -0.0005713600000000, 0.0040440000000000 ] - [ -0.0013462400000000, 0.0018917400000000, -0.0168604600000000 ] - [ -0.0000465000000000, 0.0008076600000000, -0.0002538800000000 ] - [ -0.0003021400000000, 0.0006100400000000, 0.0001414200000000 ] - [ 0.0050597100000000, 0.0000978000000000, -0.0049315500000000 ] - [ -0.0002595900000000, 0.0007316900000000, 0.0002441800000000 ] - [ -0.0016565600000000, -0.0005522400000000, 0.0027352500000000 ] - [ -0.0000479900000000, 0.0000990600000000, 0.0001867500000000 ] - [ -0.0016176500000000, -0.0009608200000000, 0.0005469000000000 ] - [ 0.0071085600000000, -0.0000010700000000, -0.0039576000000000 ] - [ 0.0002178000000000, -0.0002688000000000, -0.0002742600000000 ] - [ 0.0022097000000000, -0.0006765500000000, -0.0003929100000000 ] - [ 0.0003750800000000, 0.0002378900000000, -0.0000912800000000 ] - [ -0.0002669600000000, 0.0010784400000000, 0.0008285100000000 ] - [ -0.0006962800000000, -0.0004115400000000, 0.0012019400000000 ] - [ 0.0000254300000000, -0.0009766100000000, -0.0011896300000000 ] - [ -0.0000051200000000, 0.0005462100000000, -0.0010237400000000 ]- atom: 25 displacement: [ 0.0099997632412673, 0.0000000000000000, 0.0000688121980391 ] forces: - [ -0.0008168800000000, -0.0004581100000000, -0.0003055100000000 ] - [ -0.0088966400000000, 0.0045792800000000, 0.0010932500000000 ] - [ -0.0039108600000000, 0.0009828900000000, -0.0066920300000000 ] - [ -0.0001392400000000, 0.0015666500000000, -0.0000994000000000 ] - [ 0.0021635000000000, -0.0014335600000000, 0.0007347000000000 ] - [ 0.0001551900000000, -0.0007612100000000, 0.0000616400000000 ] - [ 0.0013765000000000, 0.0010910200000000, 0.0010924800000000 ] - [ 0.0005546600000000, 0.0005735900000000, 0.0002527800000000 ] - [ 0.0010836100000000, -0.0032542200000000, 0.0005008300000000 ] - [ 0.0004749800000000, 0.0020192000000000, -0.0002731300000000 ] - [ -0.0013563600000000, 0.0115256600000000, 0.0187399800000000 ] - [ -0.0012775900000000, 0.0005596100000000, -0.0002813600000000 ] - [ 0.0164549600000000, 0.0129931400000000, -0.0144514000000000 ] - [ -0.0006977900000000, -0.0006008400000000, -0.0010606200000000 ] - [ -0.0001943800000000, 0.0036750600000000, 0.0006586500000000 ] - [ 0.0143410800000000, -0.0196852200000000, 0.0115434400000000 ] - [ 0.0080991600000000, -0.0213921900000000, 0.0171941800000000 ] - [ 0.0009715300000000, 0.0040704900000000, 0.0008835800000000 ] - [ -0.0002569300000000, 0.0000455200000000, 0.0010693800000000 ] - [ 0.0042990500000000, 0.0001319600000000, 0.0041303900000000 ] - [ 0.0271138200000000, 0.0122643300000000, 0.0075936300000000 ] - [ 0.0012105800000000, -0.0002854300000000, -0.0003341100000000 ] - [ 0.0038897400000000, -0.0059670700000000, -0.0043462500000000 ] - [ 0.0009324400000000, 0.0018288100000000, -0.0005170600000000 ] - [ -0.9271300000000000, -0.2632914100000000, -0.5441048000000001 ] - [ -0.0006634200000000, -0.0000577500000000, -0.0002831600000000 ] - [ -0.0040776400000000, 0.0008224100000000, -0.0026026500000000 ] - [ -0.0027040300000000, 0.0007448400000000, -0.0015314800000000 ] - [ 0.0048417800000000, -0.0018529200000000, 0.0036097600000000 ] - [ 0.0048457300000000, -0.0014667200000000, 0.0029088600000000 ] - [ 0.0064141200000000, 0.0026608500000000, 0.0050984400000000 ] - [ 0.0006385900000000, 0.0000839200000000, 0.0003416200000000 ] - [ 0.0029417800000000, 0.0009641600000000, 0.0021420200000000 ] - [ 0.0029472600000000, 0.0009043300000000, 0.0020859300000000 ] - [ 0.0089918300000000, -0.0033496300000000, 0.0057292900000000 ] - [ 0.0009471300000000, -0.0004298800000000, 0.0006365100000000 ] - [ -0.0111889300000000, 0.0035216100000000, -0.0057526200000000 ] - [ -0.0011922400000000, 0.0005186200000000, -0.0008253300000000 ] - [ -0.0109141500000000, -0.0030582300000000, -0.0069111200000000 ] - [ -0.0058582800000000, 0.0001278800000000, -0.0050203400000000 ] - [ 0.4096852500000000, 0.1172481400000000, 0.2351766200000000 ] - [ 0.0008684000000000, -0.0001820500000000, 0.0005598400000000 ] - [ 0.0077843000000000, 0.0013498100000000, 0.0047963700000000 ] - [ 0.0011405800000000, -0.0007088400000000, 0.0005904800000000 ] - [ -0.0076346100000000, -0.0005955300000000, -0.0022481000000000 ] - [ -0.0006394300000000, -0.0007367400000000, -0.0004179000000000 ] - [ -0.0041563800000000, -0.0020895200000000, -0.0015170400000000 ] - [ -0.0024365000000000, -0.0000169800000000, -0.0013951600000000 ] - [ 0.0038136400000000, -0.0030065000000000, 0.0020537400000000 ] - [ 0.0019646800000000, -0.0001335800000000, 0.0014696200000000 ] - [ 0.0073441000000000, -0.0025570500000000, 0.0040126400000000 ] - [ 0.0057658100000000, 0.0013597200000000, 0.0034112100000000 ] - [ -0.0047464500000000, -0.0013791900000000, -0.0032525200000000 ] - [ -0.0022755600000000, 0.0028353000000000, -0.0038377100000000 ] - [ -0.0078940400000000, 0.0014766300000000, -0.0055538500000000 ] - [ -0.0007875400000000, -0.0000683700000000, -0.0006870500000000 ] - [ -0.0023951900000000, -0.0000623000000000, -0.0014391000000000 ] - [ -0.0025189500000000, -0.0014076300000000, -0.0000912100000000 ] - [ -0.0049679900000000, 0.0024707000000000, -0.0019212500000000 ] - [ -0.0032713200000000, -0.0010820800000000, -0.0028385500000000 ] - [ 0.0039852900000000, 0.0060546100000000, 0.0043983600000000 ] - [ 0.0032818100000000, -0.0027710000000000, 0.0037950200000000 ] - [ 0.4719267700000000, 0.1418361400000000, 0.2926065800000000 ] - [ 0.0001657200000000, -0.0004352800000000, 0.0003949000000000 ] - [ -0.0072631400000000, 0.0014897600000000, -0.0062118200000000 ] - [ -0.0005823200000000, -0.0003812800000000, -0.0003883400000000 ] - [ -0.0051465400000000, -0.0009317100000000, -0.0033678900000000 ] - [ -0.0003201300000000, -0.0003532200000000, -0.0002044500000000 ] - [ 0.0083764000000000, -0.0014140100000000, -0.0006082100000000 ] - [ 0.0006721500000000, -0.0006072500000000, 0.0001124800000000 ] - [ 0.0027960100000000, -0.0001213900000000, 0.0019941900000000 ] - [ 0.0010936700000000, -0.0010119700000000, 0.0007662400000000 ] - [ 0.0093439100000000, 0.0016183700000000, 0.0004364200000000 ] - [ 0.0002392100000000, -0.0000979700000000, 0.0003611800000000 ] - [ -0.0009032200000000, 0.0019228400000000, -0.0011825000000000 ] - [ 0.0001848000000000, -0.0004684900000000, 0.0001857900000000 ] - [ 0.0072277800000000, 0.0008030700000000, 0.0039933500000000 ] - [ 0.0012148000000000, -0.0017999400000000, 0.0001795100000000 ] - [ -0.0029845400000000, -0.0029328200000000, -0.0020497000000000 ] - [ 0.0005348400000000, 0.0023452200000000, 0.0004862600000000 ] - [ 0.0024906900000000, 0.0045049800000000, -0.0086242800000000 ] - [ -0.0001422300000000, -0.0004395900000000, 0.0000025400000000 ] - [ 0.0000356800000000, -0.0019549700000000, 0.0000274300000000 ] - [ 0.0001306900000000, 0.0030439600000000, 0.0028251500000000 ] - [ -0.0008038000000000, 0.0000301400000000, -0.0004174400000000 ] - [ -0.0051142100000000, 0.0010673300000000, -0.0015549700000000 ] - [ 0.0008962600000000, 0.0017994900000000, -0.0000923400000000 ] - [ -0.0026610000000000, -0.0065326200000000, -0.0064888200000000 ] - [ -0.0040786500000000, 0.0005583300000000, -0.0010280200000000 ] - [ -0.0004779500000000, -0.0007118800000000, -0.0001289100000000 ] - [ -0.0060093300000000, -0.0000463500000000, 0.0048492500000000 ] - [ 0.0001141300000000, -0.0002720800000000, 0.0001825600000000 ] - [ -0.0000989400000000, 0.0011920600000000, -0.0035446200000000 ] - [ -0.0005936500000000, -0.0003200600000000, -0.0008080600000000 ] - [ -0.0060681900000000, 0.0022958900000000, -0.0003118000000000 ] - [ -0.0005192500000000, -0.0005836100000000, -0.0001651300000000 ]- atom: 25 displacement: [ -0.0099997632412673, 0.0000000000000000, -0.0000688121980391 ] forces: - [ 0.0008170600000000, -0.0014436700000000, 0.0003103500000000 ] - [ 0.0089012300000000, -0.0064621700000000, -0.0010819400000000 ] - [ 0.0039004800000000, 0.0009406100000000, 0.0066786000000000 ] - [ 0.0001406000000000, 0.0003341900000000, 0.0000955800000000 ] - [ -0.0021597500000000, -0.0004737900000000, -0.0007171300000000 ] - [ -0.0001575000000000, -0.0011377700000000, -0.0000572000000000 ] - [ -0.0013753800000000, 0.0008026400000000, -0.0011058500000000 ] - [ -0.0005536700000000, 0.0013302500000000, -0.0002580200000000 ] - [ -0.0012512400000000, 0.0030052400000000, -0.0005579800000000 ] - [ -0.0006443400000000, -0.0022818900000000, 0.0001950900000000 ] - [ 0.0014797800000000, -0.0113171000000000, -0.0187337900000000 ] - [ 0.0014533100000000, -0.0002969200000000, 0.0003733800000000 ] - [ -0.0163562500000000, -0.0134475900000000, 0.0147150700000000 ] - [ 0.0008775600000000, 0.0003398900000000, 0.0011480300000000 ] - [ 0.0000314500000000, -0.0034161500000000, -0.0007489500000000 ] - [ -0.0145004500000000, 0.0201047600000000, -0.0117511800000000 ] - [ -0.0083184700000000, 0.0211212100000000, -0.0172315600000000 ] - [ -0.0011530200000000, -0.0043516700000000, -0.0009716800000000 ] - [ 0.0004252200000000, 0.0002160900000000, -0.0009934400000000 ] - [ -0.0041353800000000, 0.0001517800000000, -0.0040974800000000 ] - [ -0.0270026100000000, -0.0124213500000000, -0.0074385600000000 ] - [ -0.0010494000000000, 0.0000241900000000, 0.0004254100000000 ] - [ -0.0040488900000000, 0.0061902600000000, 0.0042362600000000 ] - [ -0.0011086700000000, -0.0015640000000000, 0.0004300400000000 ] - [ 0.9271761500000000, 0.2629551100000000, 0.5424867400000000 ] - [ 0.0009426100000000, 0.0003291000000000, 0.0006393900000000 ] - [ 0.0043537500000000, -0.0010916300000000, 0.0029435200000000 ] - [ 0.0029864900000000, -0.0010184200000000, 0.0018902900000000 ] - [ -0.0051107100000000, 0.0021194600000000, -0.0039591600000000 ] - [ -0.0051168100000000, 0.0017332000000000, -0.0032614600000000 ] - [ -0.0067465900000000, -0.0029666800000000, -0.0055155800000000 ] - [ -0.0009151100000000, -0.0003543600000000, -0.0006962400000000 ] - [ -0.0026694200000000, -0.0006954200000000, -0.0017908100000000 ] - [ -0.0026649800000000, -0.0006308900000000, -0.0017259000000000 ] - [ -0.0087198900000000, 0.0030790900000000, -0.0053767800000000 ] - [ -0.0006725500000000, 0.0001604100000000, -0.0002829800000000 ] - [ 0.0109990500000000, -0.0032779300000000, 0.0054378800000000 ] - [ 0.0009172200000000, -0.0002484800000000, 0.0004716600000000 ] - [ 0.0106284200000000, 0.0027803200000000, 0.0065511400000000 ] - [ 0.0055654400000000, -0.0004237800000000, 0.0046681100000000 ] - [ -0.4312320600000000, -0.1264969500000000, -0.2539464700000000 ] - [ -0.0007244700000000, 0.0004393500000000, -0.0002792600000000 ] - [ -0.0070940500000000, -0.0015117700000000, -0.0045287000000000 ] - [ -0.0003931400000000, 0.0005468300000000, -0.0002899900000000 ] - [ 0.0076115400000000, 0.0003244600000000, 0.0019684500000000 ] - [ 0.0004914100000000, 0.0004812100000000, 0.0001356700000000 ] - [ 0.0034153700000000, 0.0019364900000000, 0.0012142100000000 ] - [ 0.0016819900000000, -0.0001507600000000, 0.0010904100000000 ] - [ -0.0036504700000000, 0.0027505100000000, -0.0017946800000000 ] - [ -0.0018223200000000, -0.0001251400000000, -0.0011919000000000 ] - [ -0.0065914100000000, 0.0027202400000000, -0.0037001800000000 ] - [ -0.0050296800000000, -0.0011740400000000, -0.0031313300000000 ] - [ 0.0045905500000000, 0.0016268300000000, 0.0029715300000000 ] - [ 0.0021233400000000, -0.0025837500000000, 0.0035620200000000 ] - [ 0.0071524300000000, -0.0013133100000000, 0.0052719300000000 ] - [ 0.0000390600000000, 0.0002296500000000, 0.0003871300000000 ] - [ 0.0025441300000000, 0.0003264200000000, 0.0017218100000000 ] - [ 0.0026606200000000, 0.0016548500000000, 0.0003820700000000 ] - [ 0.0057210100000000, -0.0026279000000000, 0.0022108000000000 ] - [ 0.0040207500000000, 0.0009062000000000, 0.0031241300000000 ] - [ -0.0041192300000000, -0.0063025800000000, -0.0046876100000000 ] - [ -0.0034094100000000, 0.0025210100000000, -0.0040745700000000 ] - [ -0.4505343600000000, -0.1320059100000000, -0.2719836000000000 ] - [ -0.0009175300000000, 0.0002730100000000, -0.0006988400000000 ] - [ 0.0074249400000000, -0.0017410200000000, 0.0064972500000000 ] - [ 0.0007320400000000, 0.0001254900000000, 0.0006723900000000 ] - [ 0.0059360500000000, 0.0011091100000000, 0.0037122100000000 ] - [ 0.0010700600000000, 0.0005157400000000, 0.0005065900000000 ] - [ -0.0085806400000000, 0.0016743400000000, 0.0003372900000000 ] - [ -0.0008216300000000, 0.0008652400000000, -0.0003941400000000 ] - [ -0.0035413600000000, 0.0002891300000000, -0.0022854700000000 ] - [ -0.0018462500000000, 0.0011742800000000, -0.0010675800000000 ] - [ -0.0093591900000000, -0.0006767600000000, -0.0004053600000000 ] - [ -0.0002390800000000, 0.0010247800000000, -0.0003608900000000 ] - [ 0.0012373600000000, -0.0021637900000000, 0.0012564800000000 ] - [ 0.0001473100000000, 0.0002091400000000, -0.0000875200000000 ] - [ -0.0072556400000000, -0.0017388400000000, -0.0039974500000000 ] - [ -0.0012195200000000, 0.0008822300000000, -0.0001814300000000 ] - [ 0.0033004300000000, 0.0032132900000000, 0.0021655600000000 ] - [ -0.0002031900000000, -0.0020905900000000, -0.0003872600000000 ] - [ -0.0028130300000000, -0.0042289800000000, 0.0085120400000000 ] - [ -0.0001909600000000, 0.0006984700000000, -0.0001035200000000 ] - [ -0.0003714400000000, 0.0017031600000000, -0.0001286300000000 ] - [ -0.0004931800000000, -0.0032977300000000, -0.0029224100000000 ] - [ 0.0008026800000000, 0.0008961800000000, 0.0004215200000000 ] - [ 0.0051105000000000, -0.0001475300000000, 0.0015606000000000 ] - [ -0.0005688400000000, -0.0020685200000000, 0.0001941800000000 ] - [ 0.0030149900000000, 0.0063503500000000, 0.0066449400000000 ] - [ 0.0040853700000000, -0.0014873800000000, 0.0010196800000000 ] - [ 0.0004796000000000, -0.0002130000000000, 0.0001258000000000 ] - [ 0.0063545400000000, 0.0002952200000000, -0.0047470300000000 ] - [ 0.0002203900000000, 0.0005311900000000, -0.0000827100000000 ] - [ -0.0002387200000000, -0.0009304400000000, 0.0034647500000000 ] - [ 0.0002625000000000, 0.0005793100000000, 0.0007149900000000 ] - [ 0.0056764700000000, -0.0025175900000000, 0.0002045400000000 ] - [ 0.0001886600000000, 0.0003244400000000, 0.0000646900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002429100000000, -0.0003756200000000, -0.0001795300000000 ] - [ -0.0026320000000000, 0.0034169400000000, 0.0028202100000000 ] - [ -0.0006685900000000, 0.0002986000000000, -0.0027624500000000 ] - [ -0.0000858300000000, 0.0012570900000000, 0.0000247000000000 ] - [ 0.0008392600000000, -0.0009646300000000, 0.0002323700000000 ] - [ 0.0000434700000000, -0.0009692700000000, 0.0000419200000000 ] - [ 0.0002648900000000, 0.0011740200000000, 0.0003295100000000 ] - [ 0.0002467500000000, 0.0006699600000000, 0.0000835600000000 ] - [ -0.0002291000000000, -0.0010254400000000, 0.0001034200000000 ] - [ 0.0002120000000000, 0.0004091100000000, -0.0001570600000000 ] - [ 0.0021041100000000, 0.0055258200000000, 0.0077719600000000 ] - [ -0.0007713400000000, 0.0003181700000000, -0.0002897500000000 ] - [ 0.0076378200000000, 0.0047210500000000, -0.0041053100000000 ] - [ -0.0003302400000000, -0.0001843300000000, -0.0004638200000000 ] - [ 0.0002907300000000, 0.0007712100000000, 0.0003259000000000 ] - [ -0.0000468400000000, -0.0050119500000000, 0.0008179900000000 ] - [ -0.0019158100000000, -0.0063946400000000, 0.0018249200000000 ] - [ 0.0003378300000000, 0.0009324800000000, 0.0007014700000000 ] - [ -0.0001764900000000, -0.0000832500000000, 0.0004159500000000 ] - [ 0.0018034100000000, 0.0004048500000000, 0.0013755300000000 ] - [ 0.0098051900000000, 0.0060857900000000, 0.0031706000000000 ] - [ 0.0002082300000000, -0.0000731100000000, -0.0003910000000000 ] - [ -0.0000881400000000, -0.0017234700000000, -0.0014853700000000 ] - [ 0.0005995300000000, 0.0007259700000000, -0.0003708900000000 ] - [ -0.2615230900000000, -0.2130758500000000, -0.1709151600000000 ] - [ -0.0000567400000000, 0.0001696700000000, 0.0000654300000000 ] - [ -0.0008158100000000, 0.0001932400000000, -0.0004493100000000 ] - [ -0.0007409400000000, 0.0001626200000000, -0.0003936600000000 ] - [ 0.0014478500000000, -0.0004566100000000, 0.0011071600000000 ] - [ 0.0018466800000000, -0.0004597500000000, 0.0009645700000000 ] - [ 0.0026657600000000, 0.0012539400000000, 0.0023560900000000 ] - [ 0.0000807500000000, -0.0000893200000000, -0.0000252200000000 ] - [ 0.0009004200000000, 0.0003540300000000, 0.0006757100000000 ] - [ 0.0009646300000000, 0.0003547900000000, 0.0007393900000000 ] - [ 0.0033397300000000, -0.0013368400000000, 0.0020797900000000 ] - [ 0.0004326900000000, -0.0002569100000000, 0.0003434900000000 ] - [ -0.0035321700000000, 0.0006794500000000, -0.0013343600000000 ] - [ -0.0005193900000000, 0.0002790900000000, -0.0004094900000000 ] - [ -0.0030429300000000, 0.0006286200000000, -0.0012943900000000 ] - [ 0.0001786800000000, 0.0016522200000000, -0.0008241600000000 ] - [ 0.1166654700000000, 0.0963511000000000, 0.0769214000000000 ] - [ 0.0003022800000000, -0.0000141100000000, 0.0002446000000000 ] - [ 0.0027306500000000, 0.0005365300000000, 0.0017301200000000 ] - [ 0.0006234900000000, -0.0002938800000000, 0.0003089600000000 ] - [ -0.0039650400000000, -0.0003742600000000, -0.0006190800000000 ] - [ -0.0002421100000000, -0.0002745200000000, -0.0002181500000000 ] - [ -0.0014298400000000, -0.0006752100000000, -0.0004791800000000 ] - [ -0.0009659500000000, -0.0000304700000000, -0.0005196700000000 ] - [ 0.0006788200000000, -0.0007573700000000, 0.0006412300000000 ] - [ 0.0007065100000000, -0.0001293300000000, 0.0005814500000000 ] - [ 0.0018386400000000, -0.0011267300000000, 0.0007291300000000 ] - [ 0.0017275400000000, 0.0001125900000000, 0.0010541300000000 ] - [ -0.0016058600000000, -0.0001595700000000, -0.0011697200000000 ] - [ -0.0006994800000000, 0.0012291400000000, -0.0018979400000000 ] - [ -0.0031660800000000, 0.0002728500000000, -0.0023019800000000 ] - [ -0.0004810000000000, 0.0001114300000000, -0.0003321300000000 ] - [ -0.0005269100000000, 0.0000859300000000, -0.0002921400000000 ] - [ -0.0007965600000000, -0.0001532000000000, -0.0000207200000000 ] - [ -0.0015706300000000, 0.0008563700000000, -0.0004610800000000 ] - [ -0.0010801400000000, -0.0002586700000000, -0.0009808000000000 ] - [ 0.0014753200000000, 0.0012304700000000, 0.0013430100000000 ] - [ -0.0008235800000000, -0.0018455700000000, 0.0001532100000000 ] - [ 0.1360188000000000, 0.0988747100000000, 0.0898431900000000 ] - [ -0.0002192900000000, -0.0002957000000000, 0.0000054700000000 ] - [ -0.0025988000000000, 0.0001841700000000, -0.0022428100000000 ] - [ -0.0001642000000000, -0.0001641200000000, 0.0000052400000000 ] - [ -0.0019413500000000, -0.0005877100000000, -0.0014685700000000 ] - [ 0.0001364600000000, -0.0000126700000000, 0.0000347600000000 ] - [ 0.0024096400000000, -0.0002143400000000, -0.0012197700000000 ] - [ 0.0001851700000000, -0.0000974900000000, -0.0000214300000000 ] - [ 0.0004676900000000, -0.0000072100000000, 0.0002809700000000 ] - [ -0.0000268200000000, -0.0002340700000000, 0.0002200700000000 ] - [ 0.0021396600000000, 0.0009418400000000, 0.0007256000000000 ] - [ 0.0000885700000000, 0.0002253800000000, 0.0001415900000000 ] - [ -0.0000053000000000, 0.0001041700000000, -0.0000522500000000 ] - [ 0.0001929000000000, -0.0002008300000000, 0.0001178200000000 ] - [ 0.0026848400000000, 0.0016991800000000, 0.0003625200000000 ] - [ 0.0003481600000000, -0.0009431300000000, -0.0000431400000000 ] - [ 0.0007734400000000, 0.0008592400000000, 0.0000433400000000 ] - [ 0.0004070300000000, 0.0015701900000000, 0.0005080400000000 ] - [ 0.0010135000000000, 0.0016081800000000, -0.0035003500000000 ] - [ -0.0002089100000000, -0.0000945000000000, -0.0000978800000000 ] - [ -0.0003186800000000, -0.0007245500000000, -0.0001461000000000 ] - [ 0.0000813400000000, 0.0011132300000000, 0.0012720800000000 ] - [ -0.0001606200000000, 0.0004977800000000, -0.0001088700000000 ] - [ -0.0022681600000000, 0.0005728600000000, -0.0006691000000000 ] - [ 0.0006976000000000, 0.0008726100000000, 0.0002388300000000 ] - [ -0.0005482000000000, -0.0007096100000000, -0.0007067200000000 ] - [ -0.0009267400000000, -0.0005313100000000, -0.0001001600000000 ] - [ -0.0001047800000000, -0.0005018900000000, -0.0000164100000000 ] - [ -0.0018168600000000, 0.0000198000000000, 0.0015841100000000 ] - [ 0.0001915800000000, -0.0000604900000000, 0.0000691400000000 ] - [ -0.0000532800000000, 0.0004659100000000, -0.0018490700000000 ] - [ -0.0003825900000000, 0.0001324800000000, -0.0002293500000000 ] - [ -0.0039742600000000, 0.0013049700000000, 0.0002488800000000 ] - [ -0.0003451200000000, -0.0003183900000000, -0.0001650700000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002426800000000, -0.0015403500000000, 0.0001867900000000 ] - [ 0.0025818000000000, -0.0052892100000000, -0.0027735400000000 ] - [ 0.0006580300000000, 0.0015712700000000, 0.0027762200000000 ] - [ 0.0000892400000000, 0.0006430600000000, -0.0000309600000000 ] - [ -0.0008451300000000, -0.0009335300000000, -0.0002290600000000 ] - [ -0.0000443600000000, -0.0009339800000000, -0.0000371100000000 ] - [ -0.0002693300000000, 0.0007348500000000, -0.0003385900000000 ] - [ -0.0002426800000000, 0.0012258800000000, -0.0000869700000000 ] - [ 0.0000635200000000, 0.0007475000000000, -0.0001885600000000 ] - [ -0.0003886100000000, -0.0006700800000000, 0.0000733500000000 ] - [ -0.0019309300000000, -0.0051946700000000, -0.0077439700000000 ] - [ 0.0009267100000000, -0.0000512900000000, 0.0003602000000000 ] - [ -0.0075541700000000, -0.0049228500000000, 0.0042396700000000 ] - [ 0.0004926700000000, -0.0000893300000000, 0.0005448000000000 ] - [ -0.0004695600000000, -0.0005185200000000, -0.0004185400000000 ] - [ -0.0001780300000000, 0.0052256600000000, -0.0009347600000000 ] - [ 0.0018274700000000, 0.0061844900000000, -0.0018476300000000 ] - [ -0.0005030900000000, -0.0011845300000000, -0.0007710700000000 ] - [ 0.0003499000000000, 0.0003574400000000, -0.0003326900000000 ] - [ -0.0016255500000000, -0.0001654500000000, -0.0012795300000000 ] - [ -0.0095600400000000, -0.0064381500000000, -0.0030645500000000 ] - [ -0.0000295300000000, -0.0001882900000000, 0.0004838000000000 ] - [ -0.0000831900000000, 0.0020204400000000, 0.0014046000000000 ] - [ -0.0007553900000000, -0.0004613100000000, 0.0002786700000000 ] - [ 0.2618904700000000, 0.2138208000000000, 0.1711725700000000 ] - [ 0.0003266300000000, 0.0000990800000000, 0.0002848900000000 ] - [ 0.0010878100000000, -0.0004616700000000, 0.0008025800000000 ] - [ 0.0010127900000000, -0.0004313200000000, 0.0007430900000000 ] - [ -0.0017326400000000, 0.0007297000000000, -0.0014671200000000 ] - [ -0.0021086000000000, 0.0007265500000000, -0.0013081500000000 ] - [ -0.0029256000000000, -0.0015162300000000, -0.0026945400000000 ] - [ -0.0003537000000000, -0.0001800800000000, -0.0003266400000000 ] - [ -0.0006295300000000, -0.0000846600000000, -0.0003240600000000 ] - [ -0.0006888700000000, -0.0000839300000000, -0.0003863700000000 ] - [ -0.0030648200000000, 0.0010676400000000, -0.0017271000000000 ] - [ -0.0001565500000000, -0.0000135500000000, 0.0000097100000000 ] - [ 0.0032531500000000, -0.0004052300000000, 0.0009686500000000 ] - [ 0.0002463000000000, -0.0000098300000000, 0.0000573600000000 ] - [ 0.0027819300000000, -0.0009209500000000, 0.0009326800000000 ] - [ -0.0003817100000000, -0.0018695800000000, 0.0005035200000000 ] - [ -0.1167379200000000, -0.0938490200000000, -0.0767865300000000 ] - [ -0.0001466400000000, 0.0002718200000000, 0.0000403500000000 ] - [ -0.0019903500000000, -0.0007002500000000, -0.0014154300000000 ] - [ 0.0001296900000000, 0.0001329500000000, -0.0000066800000000 ] - [ 0.0037854400000000, 0.0001155300000000, 0.0003442200000000 ] - [ 0.0000906800000000, 0.0000188800000000, -0.0000677600000000 ] - [ 0.0006811400000000, 0.0005100300000000, 0.0001765000000000 ] - [ 0.0002136800000000, -0.0001283900000000, 0.0002165500000000 ] - [ -0.0005232000000000, 0.0004975700000000, -0.0003619200000000 ] - [ -0.0005533100000000, -0.0001231000000000, -0.0002919600000000 ] - [ -0.0010943000000000, 0.0012965200000000, -0.0004183900000000 ] - [ -0.0009878100000000, 0.0000292200000000, -0.0007484300000000 ] - [ 0.0014614600000000, 0.0004111500000000, 0.0008923500000000 ] - [ 0.0005443400000000, -0.0009611300000000, 0.0016029700000000 ] - [ 0.0024131100000000, -0.0001197800000000, 0.0019894800000000 ] - [ -0.0002690200000000, 0.0000530600000000, 0.0000302100000000 ] - [ 0.0006780800000000, 0.0001658200000000, 0.0005790900000000 ] - [ 0.0009461900000000, 0.0004153200000000, 0.0003038900000000 ] - [ 0.0023333800000000, -0.0010279900000000, 0.0007637200000000 ] - [ 0.0018219500000000, 0.0001012700000000, 0.0012790100000000 ] - [ -0.0016442900000000, -0.0014919400000000, -0.0016330500000000 ] - [ 0.0006156100000000, 0.0015643900000000, -0.0004591500000000 ] - [ -0.1366216300000000, -0.1017382700000000, -0.0899619100000000 ] - [ -0.0005313400000000, 0.0001324700000000, -0.0003078000000000 ] - [ 0.0027535400000000, -0.0004336900000000, 0.0025335700000000 ] - [ 0.0003151000000000, -0.0000949300000000, 0.0002780900000000 ] - [ 0.0026805600000000, 0.0007455300000000, 0.0017591100000000 ] - [ 0.0006140100000000, 0.0001747400000000, 0.0002671600000000 ] - [ -0.0025612500000000, 0.0004689900000000, 0.0009445600000000 ] - [ -0.0003376900000000, 0.0003527900000000, -0.0002640300000000 ] - [ -0.0012206100000000, 0.0001644700000000, -0.0005839800000000 ] - [ -0.0007256100000000, 0.0004027100000000, -0.0005200900000000 ] - [ -0.0021228800000000, -0.0000442200000000, -0.0007505300000000 ] - [ -0.0000898800000000, 0.0006948400000000, -0.0001374500000000 ] - [ 0.0003402400000000, -0.0003718000000000, 0.0001532700000000 ] - [ 0.0001390100000000, -0.0000581300000000, -0.0000152500000000 ] - [ -0.0026956600000000, -0.0026681700000000, -0.0003526700000000 ] - [ -0.0003417800000000, 0.0000195500000000, 0.0000397600000000 ] - [ -0.0004090200000000, -0.0005811600000000, 0.0000740200000000 ] - [ -0.0000709600000000, -0.0012900800000000, -0.0004023900000000 ] - [ -0.0013401800000000, -0.0013391200000000, 0.0033769300000000 ] - [ -0.0001218000000000, 0.0003541500000000, 0.0000007100000000 ] - [ -0.0000051800000000, 0.0004681100000000, 0.0000453500000000 ] - [ -0.0004226200000000, -0.0013482200000000, -0.0013609600000000 ] - [ 0.0001648500000000, 0.0004236200000000, 0.0001131700000000 ] - [ 0.0022563300000000, 0.0003512200000000, 0.0006683500000000 ] - [ -0.0003758300000000, -0.0011461100000000, -0.0001447000000000 ] - [ 0.0008693500000000, 0.0004251800000000, 0.0007621900000000 ] - [ 0.0009197200000000, -0.0003835300000000, 0.0000953500000000 ] - [ 0.0001044300000000, -0.0004213000000000, 0.0000142600000000 ] - [ 0.0021610800000000, 0.0002490500000000, -0.0014907300000000 ] - [ 0.0001381400000000, 0.0003198200000000, 0.0000311300000000 ] - [ -0.0002793700000000, -0.0002127800000000, 0.0017619700000000 ] - [ 0.0000483900000000, 0.0001306800000000, 0.0001247200000000 ] - [ 0.0036817700000000, -0.0015812900000000, -0.0003550100000000 ] - [ 0.0000094000000000, 0.0000571500000000, 0.0000631000000000 ]- atom: 25 displacement: [ -0.0042611724877978, 0.0000000000000000, 0.0090466794476888 ] forces: - [ -0.0001194800000000, -0.0011684100000000, -0.0000962500000000 ] - [ -0.0010975100000000, 0.0024522700000000, 0.0014765600000000 ] - [ -0.0025841900000000, -0.0012205400000000, 0.0019338500000000 ] - [ -0.0000444000000000, 0.0011109100000000, 0.0000142200000000 ] - [ 0.0004937900000000, -0.0011217400000000, 0.0000728500000000 ] - [ 0.0000216800000000, -0.0008500200000000, 0.0000015500000000 ] - [ 0.0002119800000000, 0.0010043800000000, 0.0002967100000000 ] - [ 0.0000724500000000, 0.0009211300000000, 0.0000382100000000 ] - [ -0.0004857000000000, -0.0005073900000000, -0.0001690300000000 ] - [ 0.0000269500000000, 0.0003513600000000, -0.0001799700000000 ] - [ 0.0036132500000000, 0.0028564500000000, 0.0064391700000000 ] - [ -0.0000463900000000, 0.0002623400000000, 0.0001504700000000 ] - [ -0.0029582600000000, -0.0000543500000000, -0.0043416700000000 ] - [ 0.0000110500000000, 0.0001214500000000, -0.0001391700000000 ] - [ -0.0000119000000000, 0.0008781100000000, 0.0001681100000000 ] - [ 0.0022208500000000, -0.0033678900000000, 0.0028112600000000 ] - [ 0.0035726700000000, -0.0041242500000000, 0.0040523300000000 ] - [ -0.0000065000000000, 0.0005414200000000, 0.0000231000000000 ] - [ 0.0000185200000000, 0.0001939900000000, 0.0002514100000000 ] - [ 0.0011163200000000, 0.0002186100000000, 0.0006065500000000 ] - [ 0.0026087400000000, 0.0016551900000000, 0.0021067200000000 ] - [ 0.0001805200000000, -0.0000160700000000, -0.0001365800000000 ] - [ -0.0012015100000000, -0.0007312400000000, -0.0007879800000000 ] - [ -0.0000231300000000, 0.0005380100000000, -0.0000807000000000 ] - [ -0.0947341900000000, -0.0430747200000000, -0.2141845000000000 ] - [ 0.0000646500000000, 0.0001180500000000, 0.0001258400000000 ] - [ -0.0005734000000000, 0.0000224300000000, 0.0002609600000000 ] - [ -0.0001982300000000, 0.0000069700000000, 0.0000148400000000 ] - [ 0.0005223900000000, -0.0000473400000000, 0.0002225900000000 ] - [ 0.0011558500000000, -0.0003494900000000, 0.0005207500000000 ] - [ 0.0018568500000000, 0.0009632400000000, 0.0018067200000000 ] - [ -0.0000028400000000, -0.0000924100000000, -0.0000799300000000 ] - [ 0.0006708700000000, 0.0002952400000000, 0.0005312300000000 ] - [ 0.0007171800000000, 0.0002604800000000, 0.0005506800000000 ] - [ 0.0013897000000000, -0.0004952200000000, 0.0011443200000000 ] - [ 0.0002129700000000, -0.0001622500000000, 0.0002200400000000 ] - [ -0.0004545800000000, -0.0002899600000000, 0.0039624100000000 ] - [ -0.0002766500000000, 0.0001839500000000, -0.0002642200000000 ] - [ -0.0016362400000000, 0.0000975700000000, -0.0012227100000000 ] - [ -0.0020824900000000, -0.0008575900000000, -0.0015590000000000 ] - [ 0.0395160000000000, 0.0203147800000000, 0.0924789200000000 ] - [ 0.0001415300000000, 0.0000169700000000, 0.0002090900000000 ] - [ 0.0012473800000000, 0.0004070700000000, 0.0009002700000000 ] - [ 0.0004817300000000, -0.0002152800000000, 0.0001939400000000 ] - [ -0.0033695200000000, 0.0002755600000000, -0.0003457800000000 ] - [ -0.0001624600000000, -0.0002917400000000, -0.0001632800000000 ] - [ -0.0012111900000000, -0.0005384100000000, -0.0004294700000000 ] - [ -0.0007450200000000, -0.0001461400000000, -0.0003513000000000 ] - [ 0.0003036200000000, -0.0005190000000000, 0.0010951100000000 ] - [ 0.0003291800000000, -0.0002270700000000, 0.0002253900000000 ] - [ 0.0011910400000000, -0.0005455400000000, 0.0004933300000000 ] - [ 0.0015231600000000, 0.0006268600000000, 0.0010584600000000 ] - [ -0.0005447600000000, 0.0000077500000000, -0.0005422500000000 ] - [ -0.0006755800000000, 0.0006499900000000, -0.0010843300000000 ] - [ -0.0011072500000000, 0.0002879900000000, -0.0008025100000000 ] - [ -0.0004149900000000, -0.0000141800000000, -0.0002378200000000 ] - [ -0.0004322800000000, 0.0000217700000000, -0.0001566000000000 ] - [ -0.0004285500000000, -0.0002213800000000, 0.0003062600000000 ] - [ -0.0002115300000000, 0.0003334900000000, -0.0000695800000000 ] - [ -0.0003940400000000, -0.0005886900000000, -0.0008524300000000 ] - [ 0.0005189300000000, 0.0005814200000000, 0.0007995900000000 ] - [ 0.0014147600000000, -0.0004155500000000, 0.0011043400000000 ] - [ 0.0591985500000000, 0.0231843800000000, 0.1009707700000000 ] - [ -0.0003351400000000, -0.0001610400000000, -0.0000641300000000 ] - [ -0.0004015100000000, 0.0000978300000000, -0.0005723300000000 ] - [ 0.0000051000000000, -0.0001974000000000, 0.0000878900000000 ] - [ -0.0012656400000000, -0.0003284300000000, -0.0011115100000000 ] - [ 0.0002610100000000, -0.0000334400000000, 0.0000984500000000 ] - [ -0.0010531800000000, 0.0007841000000000, -0.0022956300000000 ] - [ 0.0000181700000000, -0.0000114200000000, -0.0001085100000000 ] - [ 0.0002094100000000, -0.0000350300000000, -0.0000956200000000 ] - [ -0.0001901200000000, -0.0001320800000000, -0.0001251300000000 ] - [ -0.0001576200000000, 0.0008611000000000, 0.0015155900000000 ] - [ 0.0000411700000000, 0.0003446300000000, 0.0000411100000000 ] - [ -0.0000643800000000, 0.0002776000000000, 0.0002354200000000 ] - [ 0.0001742900000000, -0.0002412800000000, 0.0000549400000000 ] - [ 0.0014082600000000, -0.0014231100000000, 0.0017408900000000 ] - [ 0.0001086000000000, -0.0007564500000000, 0.0000200400000000 ] - [ -0.0003780700000000, -0.0007996200000000, -0.0007571500000000 ] - [ 0.0001778000000000, 0.0003006000000000, 0.0001368900000000 ] - [ -0.0004086500000000, 0.0001675400000000, -0.0004747600000000 ] - [ -0.0001766400000000, -0.0000082400000000, -0.0000786700000000 ] - [ 0.0000006300000000, -0.0004817300000000, 0.0000384800000000 ] - [ -0.0000131800000000, 0.0002349300000000, 0.0006063300000000 ] - [ -0.0001505000000000, 0.0003632600000000, -0.0001049600000000 ] - [ -0.0008730700000000, 0.0006718500000000, -0.0002942900000000 ] - [ 0.0000798500000000, 0.0000258000000000, 0.0000481600000000 ] - [ -0.0000078400000000, 0.0000694800000000, -0.0005151700000000 ] - [ -0.0011324500000000, 0.0000486700000000, -0.0001935200000000 ] - [ -0.0000533600000000, -0.0005309200000000, 0.0000025300000000 ] - [ -0.0012167700000000, 0.0001429900000000, 0.0016068200000000 ] - [ 0.0001725100000000, 0.0000139200000000, 0.0000579300000000 ] - [ -0.0002101800000000, 0.0003219200000000, -0.0007419200000000 ] - [ -0.0002125500000000, 0.0000294100000000, -0.0001001900000000 ] - [ -0.0025639000000000, 0.0011201200000000, 0.0000398000000000 ] - [ -0.0001824500000000, -0.0002433000000000, -0.0000596200000000 ]- atom: 25 displacement: [ 0.0042611724877978, 0.0000000000000000, -0.0090466794476888 ] forces: - [ 0.0001178000000000, -0.0007408900000000, 0.0000978200000000 ] - [ 0.0010923100000000, -0.0043175600000000, -0.0015058600000000 ] - [ 0.0026018600000000, 0.0031812600000000, -0.0019581300000000 ] - [ 0.0000448100000000, 0.0007888600000000, -0.0000170100000000 ] - [ -0.0004975900000000, -0.0007773100000000, -0.0000702500000000 ] - [ -0.0000239200000000, -0.0010547200000000, 0.0000031200000000 ] - [ -0.0002051200000000, 0.0009004800000000, -0.0002981700000000 ] - [ -0.0000686200000000, 0.0009786600000000, -0.0000419400000000 ] - [ 0.0002720300000000, 0.0002726400000000, 0.0000586600000000 ] - [ -0.0001973400000000, -0.0006175400000000, 0.0000895400000000 ] - [ -0.0035444400000000, -0.0026426300000000, -0.0063476100000000 ] - [ 0.0002105000000000, -0.0000099500000000, -0.0000575700000000 ] - [ 0.0030668200000000, -0.0002510500000000, 0.0043488700000000 ] - [ 0.0001568300000000, -0.0003886100000000, 0.0002173300000000 ] - [ -0.0001582100000000, -0.0006134900000000, -0.0002520600000000 ] - [ -0.0023552300000000, 0.0035861500000000, -0.0028373200000000 ] - [ -0.0036723900000000, 0.0038191400000000, -0.0041878000000000 ] - [ -0.0001568000000000, -0.0008035700000000, -0.0001162100000000 ] - [ 0.0001561000000000, 0.0000585800000000, -0.0001635100000000 ] - [ -0.0009154200000000, 0.0000715600000000, -0.0004941300000000 ] - [ -0.0024160400000000, -0.0019005300000000, -0.0020064300000000 ] - [ -0.0000128500000000, -0.0002491400000000, 0.0002226000000000 ] - [ 0.0010912800000000, 0.0009635100000000, 0.0007564800000000 ] - [ -0.0001458100000000, -0.0002806100000000, 0.0000024700000000 ] - [ 0.0945904400000000, 0.0433516500000000, 0.2149745500000000 ] - [ 0.0002135400000000, 0.0001534000000000, 0.0002297500000000 ] - [ 0.0008518000000000, -0.0002989600000000, 0.0000969700000000 ] - [ 0.0004697100000000, -0.0002741600000000, 0.0003379700000000 ] - [ -0.0008083900000000, 0.0003233800000000, -0.0005829200000000 ] - [ -0.0014404600000000, 0.0006242100000000, -0.0008808600000000 ] - [ -0.0021097800000000, -0.0012234100000000, -0.0021413600000000 ] - [ -0.0002777500000000, -0.0001800000000000, -0.0002774100000000 ] - [ -0.0003818100000000, -0.0000185100000000, -0.0001688900000000 ] - [ -0.0004451200000000, 0.0000080500000000, -0.0002010800000000 ] - [ -0.0010978100000000, 0.0002196400000000, -0.0007819300000000 ] - [ 0.0000713700000000, -0.0001113800000000, 0.0001398200000000 ] - [ 0.0002688200000000, 0.0005188700000000, -0.0041813400000000 ] - [ -0.0000027400000000, 0.0000879400000000, -0.0000923500000000 ] - [ 0.0013492400000000, -0.0003696900000000, 0.0008672300000000 ] - [ 0.0017961600000000, 0.0005824900000000, 0.0011993800000000 ] - [ -0.0375975700000000, -0.0192746900000000, -0.0895915300000000 ] - [ 0.0000018300000000, 0.0002405400000000, 0.0000707000000000 ] - [ -0.0005044100000000, -0.0005668100000000, -0.0006456600000000 ] - [ 0.0002646700000000, 0.0000551200000000, 0.0001073700000000 ] - [ 0.0031910800000000, -0.0005284900000000, 0.0000796200000000 ] - [ 0.0000204800000000, 0.0000380100000000, -0.0001140400000000 ] - [ 0.0004565800000000, 0.0003709500000000, 0.0001263300000000 ] - [ 0.0000028700000000, -0.0000174500000000, 0.0000575800000000 ] - [ -0.0001592700000000, 0.0002712200000000, -0.0008040300000000 ] - [ -0.0001813300000000, -0.0000340000000000, 0.0000551300000000 ] - [ -0.0004360400000000, 0.0007086100000000, -0.0001964100000000 ] - [ -0.0007675300000000, -0.0004403600000000, -0.0007732900000000 ] - [ 0.0004109000000000, 0.0002530900000000, 0.0002661200000000 ] - [ 0.0005422000000000, -0.0003951300000000, 0.0007967600000000 ] - [ 0.0003574000000000, -0.0001321800000000, 0.0004839200000000 ] - [ -0.0003334900000000, 0.0001794200000000, -0.0000638100000000 ] - [ 0.0005655900000000, 0.0002379900000000, 0.0004283900000000 ] - [ 0.0005808900000000, 0.0004823600000000, -0.0000400300000000 ] - [ 0.0009587900000000, -0.0004976100000000, 0.0003708600000000 ] - [ 0.0011410000000000, 0.0004323300000000, 0.0011619900000000 ] - [ -0.0006521400000000, -0.0008380400000000, -0.0010817500000000 ] - [ -0.0015585300000000, 0.0001691500000000, -0.0013854600000000 ] - [ -0.0613583600000000, -0.0240214700000000, -0.1042128700000000 ] - [ -0.0004109700000000, 0.0000001400000000, -0.0002353300000000 ] - [ 0.0005260900000000, -0.0003555800000000, 0.0008583300000000 ] - [ 0.0001344300000000, -0.0000555500000000, 0.0001900000000000 ] - [ 0.0019882500000000, 0.0004824300000000, 0.0013933400000000 ] - [ 0.0004862100000000, 0.0001984000000000, 0.0002016500000000 ] - [ 0.0008342100000000, -0.0004911200000000, 0.0019435400000000 ] - [ -0.0001613500000000, 0.0002686300000000, -0.0001702400000000 ] - [ -0.0009559100000000, 0.0002068000000000, -0.0002032200000000 ] - [ -0.0005526600000000, 0.0002836100000000, -0.0001775500000000 ] - [ 0.0002057800000000, 0.0000651400000000, -0.0015647900000000 ] - [ -0.0000405300000000, 0.0005839100000000, -0.0000411400000000 ] - [ 0.0004075400000000, -0.0005316200000000, -0.0001265400000000 ] - [ 0.0001615300000000, -0.0000143500000000, 0.0000452300000000 ] - [ -0.0014091100000000, 0.0004756900000000, -0.0017098400000000 ] - [ -0.0001079300000000, -0.0001688500000000, -0.0000185300000000 ] - [ 0.0006996200000000, 0.0010270800000000, 0.0008464000000000 ] - [ 0.0001553100000000, -0.0000316300000000, -0.0000326800000000 ] - [ 0.0000896500000000, 0.0000778500000000, 0.0003484200000000 ] - [ -0.0001572400000000, 0.0002679600000000, -0.0000232600000000 ] - [ -0.0003335000000000, 0.0002245000000000, -0.0001353600000000 ] - [ -0.0003369900000000, -0.0004831700000000, -0.0006871600000000 ] - [ 0.0001466200000000, 0.0005623100000000, 0.0001052000000000 ] - [ 0.0008542800000000, 0.0002556900000000, 0.0002913900000000 ] - [ 0.0002515400000000, -0.0002826500000000, 0.0000521500000000 ] - [ 0.0003280800000000, -0.0003482800000000, 0.0006191600000000 ] - [ 0.0011498500000000, -0.0009814600000000, 0.0001987600000000 ] - [ 0.0000550500000000, -0.0003942300000000, -0.0000040800000000 ] - [ 0.0015537700000000, 0.0001000100000000, -0.0015310300000000 ] - [ 0.0001625400000000, 0.0002458000000000, 0.0000415500000000 ] - [ -0.0001331600000000, -0.0000607200000000, 0.0006445000000000 ] - [ -0.0001245600000000, 0.0002251900000000, -0.0000018300000000 ] - [ 0.0022524200000000, -0.0013997600000000, -0.0001518800000000 ] - [ -0.0001522300000000, -0.0000115300000000, -0.0000414800000000 ]- atom: 41 displacement: [ 0.0099997632412673, 0.0000000000000000, 0.0000688121980391 ] forces: - [ 0.0007172000000000, -0.0010566900000000, 0.0001069700000000 ] - [ 0.0056177600000000, -0.0044873300000000, -0.0005086000000000 ] - [ 0.0007692500000000, 0.0000373600000000, 0.0031472200000000 ] - [ -0.0000584100000000, 0.0007584400000000, 0.0002096400000000 ] - [ -0.0017074600000000, -0.0007572400000000, -0.0002103100000000 ] - [ -0.0001325900000000, -0.0010098700000000, -0.0000493700000000 ] - [ -0.0010122800000000, 0.0004893600000000, -0.0011315100000000 ] - [ -0.0005516600000000, 0.0014261900000000, -0.0002527900000000 ] - [ -0.0009280600000000, 0.0018474200000000, 0.0019417100000000 ] - [ -0.0006968000000000, -0.0017237100000000, 0.0006428800000000 ] - [ 0.0067744300000000, -0.0023578100000000, -0.0032569300000000 ] - [ 0.0014175300000000, 0.0001639000000000, 0.0002054600000000 ] - [ 0.0065988300000000, -0.0014395900000000, 0.0022105200000000 ] - [ 0.0006134800000000, 0.0006258200000000, 0.0011505800000000 ] - [ 0.0009781400000000, -0.0023065600000000, -0.0009031000000000 ] - [ 0.0065516400000000, -0.0002504900000000, -0.0011523500000000 ] - [ -0.0041854200000000, 0.0144586200000000, -0.0103661100000000 ] - [ -0.0007564100000000, -0.0029635800000000, -0.0009493100000000 ] - [ 0.0001948800000000, 0.0001215700000000, -0.0008726000000000 ] - [ -0.0034057600000000, 0.0006019700000000, -0.0035821700000000 ] - [ -0.0198131100000000, -0.0097292700000000, -0.0037376300000000 ] - [ -0.0009681500000000, 0.0002732700000000, 0.0003433600000000 ] - [ -0.0050829400000000, 0.0038263000000000, 0.0019856700000000 ] - [ -0.0009763700000000, -0.0009712500000000, 0.0004563700000000 ] - [ 0.4313644900000000, 0.1220773200000000, 0.2508752900000000 ] - [ 0.0009340500000000, 0.0003613800000000, 0.0006302200000000 ] - [ 0.0038693000000000, -0.0007418300000000, 0.0021995200000000 ] - [ 0.0020369300000000, -0.0007702300000000, 0.0013549400000000 ] - [ -0.0023631800000000, 0.0007756200000000, -0.0019089600000000 ] - [ -0.0048152300000000, 0.0016795000000000, -0.0029134300000000 ] - [ -0.0077421500000000, -0.0040165000000000, -0.0073840200000000 ] - [ -0.0007032100000000, -0.0003033300000000, -0.0005451700000000 ] - [ -0.0024454100000000, -0.0007363600000000, -0.0015975200000000 ] - [ -0.0023388400000000, -0.0004718100000000, -0.0015446500000000 ] - [ -0.0072456900000000, 0.0025642300000000, -0.0038222800000000 ] - [ -0.0005220100000000, 0.0001050900000000, -0.0002055500000000 ] - [ 0.0083537100000000, -0.0023506000000000, 0.0027610000000000 ] - [ 0.0006103800000000, -0.0001271400000000, 0.0002748100000000 ] - [ 0.0039533700000000, 0.0014382800000000, 0.0024055300000000 ] - [ 0.0032420000000000, -0.0008544500000000, 0.0030781000000000 ] - [ -0.5138362500000000, -0.1422052700000000, -0.2938956700000000 ] - [ -0.0006839200000000, 0.0001673500000000, -0.0002115200000000 ] - [ -0.0045614300000000, -0.0011706400000000, -0.0052024700000000 ] - [ -0.0001819900000000, 0.0002830900000000, -0.0002020400000000 ] - [ 0.0140600800000000, -0.0011672400000000, 0.0008333400000000 ] - [ 0.0003268900000000, 0.0002394400000000, 0.0000802000000000 ] - [ 0.0032287000000000, 0.0019407200000000, 0.0010280900000000 ] - [ 0.0013758000000000, -0.0000978300000000, 0.0008374300000000 ] - [ -0.0027690900000000, 0.0024021100000000, -0.0033041400000000 ] - [ -0.0011633700000000, -0.0000674200000000, -0.0008538900000000 ] - [ -0.0027540100000000, -0.0000706000000000, -0.0016127700000000 ] - [ -0.0036762200000000, -0.0005883100000000, -0.0018192700000000 ] - [ 0.0016106900000000, -0.0001661200000000, 0.0012466600000000 ] - [ 0.0015858800000000, -0.0022428600000000, 0.0038918300000000 ] - [ 0.0053919500000000, -0.0003972400000000, 0.0055956100000000 ] - [ -0.0000469500000000, 0.0000183900000000, 0.0003006100000000 ] - [ 0.0024681900000000, 0.0003905000000000, 0.0015199600000000 ] - [ 0.0024836700000000, 0.0013723300000000, -0.0000586800000000 ] - [ 0.0031886400000000, -0.0013719800000000, 0.0010744400000000 ] - [ 0.0035741600000000, 0.0007053000000000, 0.0029362300000000 ] - [ -0.0017244400000000, -0.0031024200000000, -0.0023168100000000 ] - [ -0.0013458400000000, 0.0025464700000000, -0.0024779100000000 ] - [ 0.0576174800000000, 0.0238500800000000, 0.0544545800000000 ] - [ -0.0008917300000000, -0.0000020300000000, -0.0005354500000000 ] - [ 0.0060187200000000, -0.0015683900000000, 0.0053706400000000 ] - [ 0.0005830900000000, -0.0000228200000000, 0.0005911800000000 ] - [ 0.0068687900000000, 0.0019276000000000, 0.0048225400000000 ] - [ 0.0008994900000000, 0.0003727200000000, 0.0004008700000000 ] - [ -0.0053541300000000, 0.0010883200000000, 0.0007987300000000 ] - [ -0.0006022800000000, 0.0006245500000000, -0.0003317400000000 ] - [ -0.0029428000000000, 0.0002443600000000, -0.0019083900000000 ] - [ -0.0012855000000000, 0.0007773600000000, -0.0007973400000000 ] - [ 0.0022142800000000, -0.0018625900000000, -0.0038749100000000 ] - [ -0.0002070800000000, 0.0007553000000000, -0.0002660200000000 ] - [ 0.0014372700000000, -0.0011551800000000, -0.0009874700000000 ] - [ 0.0001614600000000, 0.0000409900000000, -0.0000629300000000 ] - [ -0.0050261600000000, -0.0007699700000000, -0.0015570800000000 ] - [ -0.0009262800000000, 0.0002615300000000, -0.0001596700000000 ] - [ 0.0038101500000000, 0.0071335800000000, 0.0038677500000000 ] - [ -0.0000521100000000, -0.0028751300000000, -0.0006611000000000 ] - [ -0.0028051300000000, 0.0001191500000000, 0.0003454500000000 ] - [ -0.0002360700000000, 0.0003189100000000, -0.0002397000000000 ] - [ -0.0006498300000000, 0.0016263800000000, -0.0000074200000000 ] - [ -0.0001611800000000, -0.0029336200000000, -0.0027124600000000 ] - [ 0.0005450100000000, 0.0009506600000000, 0.0004284900000000 ] - [ 0.0040335200000000, -0.0000010400000000, 0.0012833900000000 ] - [ -0.0003221700000000, -0.0016321800000000, 0.0003055700000000 ] - [ 0.0016439300000000, 0.0043912200000000, 0.0046247700000000 ] - [ 0.0033313500000000, -0.0014621900000000, 0.0005802400000000 ] - [ 0.0004023200000000, -0.0003223900000000, 0.0000277400000000 ] - [ 0.0039603300000000, 0.0002228400000000, -0.0030141800000000 ] - [ 0.0003069200000000, 0.0003706300000000, -0.0000783200000000 ] - [ -0.0000458400000000, -0.0003684800000000, 0.0024860200000000 ] - [ 0.0002021100000000, 0.0003112400000000, 0.0004973600000000 ] - [ 0.0046377600000000, -0.0021647400000000, -0.0002295700000000 ] - [ 0.0001369500000000, 0.0001295200000000, 0.0000637800000000 ]- atom: 41 displacement: [ -0.0099997632412673, 0.0000000000000000, -0.0000688121980391 ] forces: - [ -0.0007174800000000, -0.0008530900000000, -0.0001001500000000 ] - [ -0.0055819800000000, 0.0025761100000000, 0.0005240600000000 ] - [ -0.0007361700000000, 0.0018790500000000, -0.0031467100000000 ] - [ 0.0000618800000000, 0.0011404300000000, -0.0002152900000000 ] - [ 0.0016977500000000, -0.0011418300000000, 0.0002120800000000 ] - [ 0.0001302200000000, -0.0008946200000000, 0.0000539300000000 ] - [ 0.0010053300000000, 0.0014128500000000, 0.0011207500000000 ] - [ 0.0005531500000000, 0.0004761300000000, 0.0002477600000000 ] - [ 0.0007456800000000, -0.0020932200000000, -0.0020413200000000 ] - [ 0.0005297700000000, 0.0014612100000000, -0.0007310700000000 ] - [ -0.0066582700000000, 0.0026103100000000, 0.0033001100000000 ] - [ -0.0012537200000000, 0.0000950600000000, -0.0001222600000000 ] - [ -0.0067832500000000, 0.0008291500000000, -0.0017190500000000 ] - [ -0.0004452300000000, -0.0008859900000000, -0.0010643100000000 ] - [ -0.0011514500000000, 0.0025478500000000, 0.0008155500000000 ] - [ -0.0068991200000000, 0.0009178100000000, 0.0008351800000000 ] - [ 0.0040156200000000, -0.0146079300000000, 0.0102335200000000 ] - [ 0.0005862500000000, 0.0026805100000000, 0.0008653000000000 ] - [ -0.0000254200000000, 0.0001409100000000, 0.0009539500000000 ] - [ 0.0035654800000000, -0.0003404200000000, 0.0036430200000000 ] - [ 0.0198414100000000, 0.0094006300000000, 0.0038159900000000 ] - [ 0.0011352500000000, -0.0005358200000000, -0.0002524000000000 ] - [ 0.0049223100000000, -0.0035478200000000, -0.0020517300000000 ] - [ 0.0008109400000000, 0.0012259800000000, -0.0005418800000000 ] - [ -0.4095975400000000, -0.1126124100000000, -0.2321426100000000 ] - [ -0.0006520000000000, -0.0000883800000000, -0.0002719300000000 ] - [ -0.0035875600000000, 0.0004667800000000, -0.0018386400000000 ] - [ -0.0017460700000000, 0.0004951200000000, -0.0009921700000000 ] - [ 0.0020564400000000, -0.0004916100000000, 0.0015328100000000 ] - [ 0.0045210100000000, -0.0014014800000000, 0.0025462600000000 ] - [ 0.0074276800000000, 0.0037399500000000, 0.0070159600000000 ] - [ 0.0004197300000000, 0.0000299800000000, 0.0001859500000000 ] - [ 0.0027189900000000, 0.0010089000000000, 0.0019484600000000 ] - [ 0.0026048100000000, 0.0007396700000000, 0.0018917400000000 ] - [ 0.0074814300000000, -0.0028213100000000, 0.0041510200000000 ] - [ 0.0008002900000000, -0.0003765700000000, 0.0005613800000000 ] - [ -0.0085629100000000, 0.0026058100000000, -0.0030901500000000 ] - [ -0.0008868100000000, 0.0003979800000000, -0.0006295200000000 ] - [ -0.0041843500000000, -0.0017021500000000, -0.0027364300000000 ] - [ -0.0034657200000000, 0.0005791800000000, -0.0033871800000000 ] - [ 0.4926333000000000, 0.1327551900000000, 0.2746749100000000 ] - [ 0.0008241800000000, 0.0000893800000000, 0.0004881700000000 ] - [ 0.0052759300000000, 0.0010046900000000, 0.0054606900000000 ] - [ 0.0009259000000000, -0.0004431900000000, 0.0005008000000000 ] - [ -0.0142908800000000, 0.0009374100000000, -0.0010878200000000 ] - [ -0.0004657800000000, -0.0004916200000000, -0.0003576200000000 ] - [ -0.0039621800000000, -0.0020946700000000, -0.0013261200000000 ] - [ -0.0021114300000000, -0.0000657800000000, -0.0011309000000000 ] - [ 0.0029074900000000, -0.0026597600000000, 0.0036020900000000 ] - [ 0.0012979300000000, -0.0001891600000000, 0.0011285000000000 ] - [ 0.0034658500000000, 0.0002521100000000, 0.0019004800000000 ] - [ 0.0043857600000000, 0.0007176800000000, 0.0020986100000000 ] - [ -0.0017262500000000, 0.0004318300000000, -0.0015063900000000 ] - [ -0.0017147600000000, 0.0024912200000000, -0.0041688400000000 ] - [ -0.0061055100000000, 0.0005408700000000, -0.0058884300000000 ] - [ -0.0006969000000000, 0.0001462300000000, -0.0005983900000000 ] - [ -0.0023228500000000, -0.0001349300000000, -0.0012377900000000 ] - [ -0.0023290500000000, -0.0011070200000000, 0.0003346900000000 ] - [ -0.0024161200000000, 0.0011966400000000, -0.0007659100000000 ] - [ -0.0028173100000000, -0.0008602400000000, -0.0026242400000000 ] - [ 0.0015594600000000, 0.0028349900000000, 0.0020155900000000 ] - [ 0.0011725300000000, -0.0027882200000000, 0.0021696100000000 ] - [ -0.0577962900000000, -0.0235510800000000, -0.0537549100000000 ] - [ 0.0001429600000000, -0.0001580000000000, 0.0002318400000000 ] - [ -0.0058467900000000, 0.0013056100000000, -0.0050605200000000 ] - [ -0.0004386600000000, -0.0002309500000000, -0.0003110900000000 ] - [ -0.0061114700000000, -0.0017693400000000, -0.0045221700000000 ] - [ -0.0001504100000000, -0.0002078900000000, -0.0000990200000000 ] - [ 0.0051655200000000, -0.0008258800000000, -0.0010741300000000 ] - [ 0.0004573100000000, -0.0003667300000000, 0.0000528800000000 ] - [ 0.0021946600000000, -0.0000816300000000, 0.0016075100000000 ] - [ 0.0005309100000000, -0.0006117200000000, 0.0004956200000000 ] - [ -0.0022036400000000, 0.0027809600000000, 0.0038443100000000 ] - [ 0.0002049600000000, 0.0001727300000000, 0.0002671100000000 ] - [ -0.0011035200000000, 0.0008908100000000, 0.0011015000000000 ] - [ 0.0001735900000000, -0.0002968800000000, 0.0001640300000000 ] - [ 0.0049980000000000, -0.0001309300000000, 0.0015072900000000 ] - [ 0.0009216900000000, -0.0011827900000000, 0.0001560100000000 ] - [ -0.0034971000000000, -0.0069162500000000, -0.0037874000000000 ] - [ 0.0003843200000000, 0.0031449000000000, 0.0007690900000000 ] - [ 0.0024654500000000, 0.0001053500000000, -0.0003750400000000 ] - [ -0.0000983900000000, -0.0000583700000000, 0.0001404400000000 ] - [ 0.0003198700000000, -0.0018825700000000, -0.0000973800000000 ] - [ -0.0001705300000000, 0.0026689000000000, 0.0026100600000000 ] - [ -0.0005417500000000, -0.0000226100000000, -0.0004249200000000 ] - [ -0.0040022000000000, 0.0009202100000000, -0.0012706500000000 ] - [ 0.0006504500000000, 0.0013632300000000, -0.0002068000000000 ] - [ -0.0012990800000000, -0.0046071100000000, -0.0044874300000000 ] - [ -0.0033061100000000, 0.0005282300000000, -0.0005754000000000 ] - [ -0.0004009300000000, -0.0006031700000000, -0.0000291700000000 ] - [ -0.0036133100000000, 0.0000300300000000, 0.0030890000000000 ] - [ 0.0000271600000000, -0.0001109800000000, 0.0001787800000000 ] - [ -0.0002908400000000, 0.0006211000000000, -0.0025678200000000 ] - [ -0.0005361500000000, -0.0000506000000000, -0.0005940900000000 ] - [ -0.0049437900000000, 0.0018917600000000, 0.0001259800000000 ] - [ -0.0004715600000000, -0.0003847200000000, -0.0001651600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004012200000000, -0.0022720800000000, 0.0003407700000000 ] - [ 0.0003835900000000, -0.0019779400000000, -0.0013064000000000 ] - [ -0.0008396200000000, 0.0019639800000000, 0.0011607200000000 ] - [ 0.0002182100000000, -0.0002077000000000, -0.0001184300000000 ] - [ -0.0008493200000000, -0.0001492100000000, -0.0003843700000000 ] - [ -0.0000930000000000, -0.0016844700000000, 0.0000624500000000 ] - [ -0.0011511500000000, 0.0016552000000000, -0.0007197800000000 ] - [ 0.0003149500000000, -0.0000062000000000, 0.0000509600000000 ] - [ 0.0003128900000000, 0.0025243100000000, -0.0000285500000000 ] - [ -0.0006551200000000, -0.0029579900000000, -0.0001234400000000 ] - [ -0.0007721400000000, 0.0089808100000000, 0.0002759900000000 ] - [ -0.0000779800000000, -0.0030510800000000, 0.0007107300000000 ] - [ -0.0000515700000000, 0.0081029600000000, -0.0002598100000000 ] - [ 0.0003171200000000, -0.0030810500000000, -0.0005826200000000 ] - [ -0.0008851500000000, -0.0045486100000000, -0.0007717300000000 ] - [ -0.0062063200000000, 0.0173344900000000, -0.0051223500000000 ] - [ 0.0008978000000000, 0.0074482300000000, -0.0015414700000000 ] - [ 0.0002723000000000, -0.0026159900000000, -0.0008023700000000 ] - [ 0.0005950000000000, -0.0011879100000000, -0.0002707000000000 ] - [ 0.0008784400000000, 0.0011953200000000, -0.0001253900000000 ] - [ -0.0054243600000000, -0.0019503400000000, -0.0012118400000000 ] - [ 0.0000960900000000, -0.0020546400000000, 0.0006130100000000 ] - [ 0.0014290000000000, 0.0034812100000000, 0.0010075900000000 ] - [ -0.0007877100000000, -0.0020108300000000, 0.0005857400000000 ] - [ 0.1211804500000000, 0.0941048600000000, 0.0790453800000000 ] - [ -0.0001715900000000, -0.0000070300000000, -0.0000924900000000 ] - [ 0.0030009900000000, -0.0007628900000000, 0.0019615400000000 ] - [ 0.0001349000000000, -0.0001364300000000, 0.0002818000000000 ] - [ -0.0028301600000000, 0.0012303000000000, -0.0020212300000000 ] - [ 0.0013787800000000, -0.0001564000000000, 0.0006757600000000 ] - [ -0.0005866300000000, -0.0003773400000000, 0.0000565300000000 ] - [ -0.0007439800000000, -0.0002824000000000, -0.0006449600000000 ] - [ -0.0013783800000000, -0.0001465800000000, -0.0009256600000000 ] - [ -0.0000433100000000, 0.0000988700000000, -0.0000255300000000 ] - [ -0.0014451700000000, 0.0001646000000000, -0.0008155800000000 ] - [ 0.0003951800000000, -0.0001718800000000, 0.0003774600000000 ] - [ 0.0013936300000000, -0.0002054900000000, -0.0001548700000000 ] - [ 0.0005910300000000, -0.0000880700000000, 0.0003203900000000 ] - [ 0.0059918900000000, 0.0012132100000000, 0.0034890800000000 ] - [ -0.0028033900000000, -0.0018508600000000, -0.0017621700000000 ] - [ -0.1361374800000000, -0.1187317900000000, -0.0864565700000000 ] - [ 0.0001116600000000, 0.0013921600000000, 0.0001027700000000 ] - [ -0.0009029700000000, -0.0022036900000000, -0.0001907700000000 ] - [ -0.0000874000000000, 0.0009708200000000, 0.0000001200000000 ] - [ -0.0011400400000000, -0.0037242400000000, 0.0014803300000000 ] - [ 0.0002930200000000, 0.0009926700000000, -0.0000535000000000 ] - [ 0.0021751700000000, 0.0011193000000000, 0.0007226900000000 ] - [ -0.0003132200000000, 0.0002411100000000, 0.0000431200000000 ] - [ -0.0024441800000000, 0.0023095400000000, -0.0015140400000000 ] - [ 0.0000152600000000, 0.0001627700000000, 0.0001049100000000 ] - [ -0.0038551300000000, 0.0036723000000000, -0.0011609700000000 ] - [ 0.0025170700000000, 0.0031103000000000, 0.0000766400000000 ] - [ 0.0022818800000000, 0.0014023700000000, 0.0013964300000000 ] - [ 0.0002413200000000, 0.0014127200000000, -0.0026560300000000 ] - [ 0.0017499400000000, -0.0032700100000000, 0.0000759800000000 ] - [ -0.0005551800000000, 0.0011308400000000, -0.0000479500000000 ] - [ 0.0012991800000000, 0.0004175600000000, 0.0010938200000000 ] - [ 0.0003261800000000, 0.0004099600000000, -0.0001021800000000 ] - [ 0.0024546000000000, -0.0011449200000000, 0.0011252200000000 ] - [ -0.0005714400000000, 0.0007569000000000, -0.0001942400000000 ] - [ -0.0030136900000000, -0.0019262500000000, -0.0024965900000000 ] - [ 0.0026095800000000, 0.0019385200000000, 0.0010895000000000 ] - [ 0.0240546700000000, -0.0186933500000000, 0.0177082000000000 ] - [ -0.0001763000000000, 0.0008795500000000, -0.0002013200000000 ] - [ 0.0014786800000000, -0.0010672100000000, 0.0014202400000000 ] - [ -0.0000356800000000, 0.0006418100000000, 0.0001302600000000 ] - [ 0.0002287600000000, -0.0006156900000000, 0.0000253600000000 ] - [ 0.0008732200000000, 0.0008333600000000, 0.0003613400000000 ] - [ -0.0010310100000000, -0.0010180400000000, 0.0010489800000000 ] - [ -0.0005636400000000, 0.0010053400000000, -0.0003308300000000 ] - [ -0.0026725300000000, 0.0004985300000000, -0.0014758100000000 ] - [ -0.0003265600000000, 0.0002217600000000, -0.0002640000000000 ] - [ -0.0040746300000000, -0.0012967200000000, 0.0009915800000000 ] - [ 0.0000841500000000, 0.0011910800000000, -0.0001030600000000 ] - [ 0.0013376100000000, -0.0033359900000000, 0.0011876000000000 ] - [ 0.0001711600000000, 0.0007427300000000, -0.0001028000000000 ] - [ -0.0038964000000000, 0.0012766700000000, -0.0050726000000000 ] - [ -0.0000250300000000, 0.0002492200000000, 0.0001968600000000 ] - [ 0.0065483500000000, 0.0060810600000000, 0.0035898400000000 ] - [ 0.0001075100000000, 0.0024882200000000, 0.0004923100000000 ] - [ 0.0012119800000000, -0.0014152100000000, -0.0050156200000000 ] - [ -0.0001078500000000, 0.0012602400000000, 0.0000947100000000 ] - [ 0.0001394700000000, 0.0015870900000000, -0.0001803000000000 ] - [ -0.0015739700000000, 0.0020997000000000, 0.0021844000000000 ] - [ 0.0007415700000000, 0.0010958800000000, 0.0003427500000000 ] - [ -0.0046567300000000, 0.0007086900000000, -0.0009198300000000 ] - [ -0.0003604800000000, -0.0002777300000000, -0.0001831400000000 ] - [ 0.0002526900000000, 0.0004118800000000, 0.0007172700000000 ] - [ 0.0006979700000000, -0.0011312500000000, 0.0001558900000000 ] - [ 0.0001591800000000, 0.0000606300000000, 0.0000588400000000 ] - [ 0.0009199200000000, -0.0005602200000000, -0.0010337100000000 ] - [ 0.0000796800000000, 0.0009726500000000, 0.0000266100000000 ] - [ -0.0003192600000000, -0.0004566500000000, 0.0008131400000000 ] - [ -0.0003803900000000, 0.0006235500000000, -0.0000121900000000 ] - [ 0.0016833900000000, -0.0018449300000000, -0.0002859300000000 ] - [ -0.0000110500000000, 0.0007875000000000, -0.0000079000000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004055700000000, 0.0003705600000000, -0.0003390500000000 ] - [ -0.0004340200000000, 0.0001053600000000, 0.0013033000000000 ] - [ 0.0008245000000000, -0.0000521800000000, -0.0011795700000000 ] - [ -0.0002183100000000, 0.0021123200000000, 0.0001152800000000 ] - [ 0.0008585600000000, -0.0017553400000000, 0.0003941700000000 ] - [ 0.0000916700000000, -0.0002187000000000, -0.0000572500000000 ] - [ 0.0011565000000000, 0.0002478300000000, 0.0007174200000000 ] - [ -0.0003073100000000, 0.0019009200000000, -0.0000533100000000 ] - [ -0.0004832200000000, -0.0027815400000000, -0.0000601200000000 ] - [ 0.0004907200000000, 0.0027001600000000, 0.0000363800000000 ] - [ 0.0009391200000000, -0.0088098400000000, -0.0004627500000000 ] - [ 0.0002352700000000, 0.0033023900000000, -0.0006197000000000 ] - [ -0.0000081800000000, -0.0084849100000000, 0.0005518800000000 ] - [ -0.0001505600000000, 0.0028084800000000, 0.0006558400000000 ] - [ 0.0007229200000000, 0.0048133400000000, 0.0006899300000000 ] - [ 0.0056060900000000, -0.0165063300000000, 0.0046653300000000 ] - [ -0.0010359100000000, -0.0078189100000000, 0.0015157000000000 ] - [ -0.0004334400000000, 0.0023750400000000, 0.0007166500000000 ] - [ -0.0004283400000000, 0.0014419300000000, 0.0003594400000000 ] - [ -0.0006751500000000, -0.0009182800000000, 0.0002380100000000 ] - [ 0.0057240900000000, 0.0017663900000000, 0.0013249300000000 ] - [ 0.0000718600000000, 0.0017896000000000, -0.0005299600000000 ] - [ -0.0015787200000000, -0.0032553800000000, -0.0011016800000000 ] - [ 0.0006218000000000, 0.0022774400000000, -0.0006716600000000 ] - [ -0.1212456500000000, -0.0961037300000000, -0.0789098100000000 ] - [ 0.0004477600000000, 0.0002788600000000, 0.0004465400000000 ] - [ -0.0027306700000000, 0.0004920600000000, -0.0016116700000000 ] - [ 0.0001292900000000, -0.0001302700000000, 0.0000659600000000 ] - [ 0.0025624200000000, -0.0009599100000000, 0.0016739700000000 ] - [ -0.0016177200000000, 0.0004145400000000, -0.0010069700000000 ] - [ 0.0003349300000000, 0.0001125700000000, -0.0003983100000000 ] - [ 0.0004663600000000, 0.0000108100000000, 0.0002895000000000 ] - [ 0.0016700900000000, 0.0004219700000000, 0.0012882300000000 ] - [ 0.0003437100000000, 0.0001787400000000, 0.0003958400000000 ] - [ 0.0017731100000000, -0.0004530100000000, 0.0012016100000000 ] - [ -0.0001079500000000, -0.0001028400000000, -0.0000162000000000 ] - [ -0.0016951600000000, 0.0004780400000000, -0.0002009200000000 ] - [ -0.0008760700000000, 0.0003621300000000, -0.0006803900000000 ] - [ -0.0063159900000000, -0.0015095300000000, -0.0038775100000000 ] - [ 0.0024660800000000, 0.0015588400000000, 0.0013662100000000 ] - [ 0.1373905100000000, 0.1213038100000000, 0.0874645400000000 ] - [ 0.0000333200000000, -0.0011353600000000, 0.0001776100000000 ] - [ 0.0016716400000000, 0.0020395700000000, 0.0004875200000000 ] - [ 0.0008363400000000, -0.0011336500000000, 0.0003022500000000 ] - [ 0.0009866700000000, 0.0034520500000000, -0.0017536300000000 ] - [ -0.0004370900000000, -0.0012476000000000, -0.0002254800000000 ] - [ -0.0029283500000000, -0.0012875500000000, -0.0010275000000000 ] - [ -0.0004475300000000, -0.0004056500000000, -0.0003501100000000 ] - [ 0.0025953400000000, -0.0025717100000000, 0.0017977600000000 ] - [ 0.0001366700000000, -0.0004208300000000, 0.0001809100000000 ] - [ 0.0046414000000000, -0.0035468000000000, 0.0014686400000000 ] - [ -0.0017243800000000, -0.0029115400000000, 0.0002365100000000 ] - [ -0.0024312300000000, -0.0011440800000000, -0.0016792800000000 ] - [ -0.0003908600000000, -0.0011339500000000, 0.0023351000000000 ] - [ -0.0025311200000000, 0.0034195700000000, -0.0004149600000000 ] - [ -0.0001936800000000, -0.0009658000000000, -0.0002550900000000 ] - [ -0.0011668400000000, -0.0001597200000000, -0.0008216000000000 ] - [ -0.0002023300000000, -0.0001672400000000, 0.0003814200000000 ] - [ -0.0017249600000000, 0.0009916100000000, -0.0008313800000000 ] - [ 0.0012898800000000, -0.0009251000000000, 0.0004708100000000 ] - [ 0.0028911100000000, 0.0016939300000000, 0.0022357300000000 ] - [ -0.0027090900000000, -0.0021953800000000, -0.0013350900000000 ] - [ -0.0248772900000000, 0.0181866800000000, -0.0180631000000000 ] - [ -0.0005668100000000, -0.0010433600000000, -0.0000951100000000 ] - [ -0.0013772700000000, 0.0008216600000000, -0.0011745200000000 ] - [ 0.0001726500000000, -0.0008960900000000, 0.0001452600000000 ] - [ 0.0004957000000000, 0.0007745500000000, 0.0002643000000000 ] - [ -0.0001293600000000, -0.0006711300000000, -0.0000626500000000 ] - [ 0.0008993100000000, 0.0012786500000000, -0.0013491100000000 ] - [ 0.0004249000000000, -0.0007520000000000, 0.0000537200000000 ] - [ 0.0019378700000000, -0.0003329400000000, 0.0011830100000000 ] - [ -0.0004108000000000, -0.0000676500000000, -0.0000322400000000 ] - [ 0.0040826500000000, 0.0022477900000000, -0.0009822000000000 ] - [ -0.0000823200000000, -0.0002658200000000, 0.0001061000000000 ] - [ -0.0010104900000000, 0.0030989500000000, -0.0010953800000000 ] - [ 0.0001636100000000, -0.0009996100000000, 0.0002031400000000 ] - [ 0.0039322100000000, -0.0022315900000000, 0.0051428200000000 ] - [ 0.0000327300000000, -0.0011814300000000, -0.0001958800000000 ] - [ -0.0062831400000000, -0.0058739800000000, -0.0035265200000000 ] - [ 0.0002278900000000, -0.0022055000000000, -0.0003860900000000 ] - [ -0.0015262800000000, 0.0016617600000000, 0.0048793300000000 ] - [ -0.0002273600000000, -0.0010036600000000, -0.0001970800000000 ] - [ -0.0004755200000000, -0.0018484800000000, 0.0000800300000000 ] - [ 0.0012178500000000, -0.0023143100000000, -0.0022427400000000 ] - [ -0.0007453500000000, -0.0001686200000000, -0.0003425500000000 ] - [ 0.0045664300000000, 0.0002290500000000, 0.0009035400000000 ] - [ 0.0006975600000000, 0.0000283600000000, 0.0002841100000000 ] - [ 0.0000677300000000, -0.0007087200000000, -0.0006532300000000 ] - [ -0.0007188600000000, 0.0002098400000000, -0.0001652600000000 ] - [ -0.0001596100000000, -0.0009866800000000, -0.0000608600000000 ] - [ -0.0006111700000000, 0.0008131900000000, 0.0011558500000000 ] - [ 0.0002559700000000, -0.0007152200000000, 0.0000741000000000 ] - [ -0.0000168000000000, 0.0007208100000000, -0.0009259000000000 ] - [ 0.0000411500000000, -0.0003684000000000, -0.0000930900000000 ] - [ -0.0020475600000000, 0.0016009300000000, 0.0001817000000000 ] - [ -0.0003245800000000, -0.0010452100000000, -0.0000935000000000 ]- atom: 41 displacement: [ -0.0042611724877978, 0.0000000000000000, 0.0090466794476888 ] forces: - [ -0.0002057400000000, -0.0002721500000000, 0.0000252900000000 ] - [ -0.0000855800000000, -0.0021029100000000, -0.0003670600000000 ] - [ 0.0031024500000000, 0.0026621900000000, -0.0003023700000000 ] - [ 0.0001393500000000, 0.0008473500000000, -0.0001007900000000 ] - [ 0.0000449500000000, -0.0008890600000000, -0.0006574100000000 ] - [ 0.0000303500000000, -0.0009683200000000, -0.0000459500000000 ] - [ -0.0003886700000000, 0.0009904500000000, 0.0004312700000000 ] - [ -0.0001748900000000, 0.0010758500000000, -0.0000159100000000 ] - [ 0.0014713300000000, -0.0002055500000000, -0.0039015200000000 ] - [ 0.0005306800000000, 0.0003471800000000, -0.0011979000000000 ] - [ -0.0039440800000000, 0.0009315300000000, 0.0090460200000000 ] - [ 0.0002265800000000, 0.0005305200000000, -0.0002790300000000 ] - [ -0.0056365800000000, -0.0029512600000000, 0.0085620700000000 ] - [ 0.0000973600000000, -0.0004924400000000, 0.0003251600000000 ] - [ -0.0007174100000000, -0.0000554300000000, 0.0011294500000000 ] - [ -0.0034991300000000, -0.0010942800000000, 0.0064633700000000 ] - [ -0.0027013000000000, 0.0012854200000000, -0.0012951400000000 ] - [ -0.0002912500000000, -0.0003808600000000, 0.0001537800000000 ] - [ 0.0000532700000000, 0.0004868800000000, 0.0002343500000000 ] - [ -0.0008659000000000, -0.0009510300000000, 0.0000606800000000 ] - [ -0.0017842700000000, -0.0019208400000000, -0.0010824900000000 ] - [ 0.0002680100000000, -0.0002256500000000, -0.0002375000000000 ] - [ 0.0032074700000000, 0.0005366600000000, 0.0005824800000000 ] - [ 0.0001517800000000, 0.0000892100000000, -0.0001668100000000 ] - [ 0.0401584400000000, 0.0194134200000000, 0.0910361800000000 ] - [ 0.0001780300000000, 0.0001324700000000, 0.0002327900000000 ] - [ 0.0002665100000000, -0.0003274900000000, 0.0010772000000000 ] - [ 0.0005297100000000, -0.0002611600000000, 0.0003259300000000 ] - [ -0.0025157500000000, 0.0014444600000000, -0.0019457000000000 ] - [ -0.0009544800000000, 0.0004121400000000, -0.0007393100000000 ] - [ 0.0011990100000000, 0.0010855100000000, 0.0017867500000000 ] - [ -0.0001463400000000, -0.0001323800000000, -0.0001622400000000 ] - [ 0.0010341200000000, 0.0003633400000000, 0.0010141200000000 ] - [ -0.0002273800000000, 0.0000014300000000, -0.0000499300000000 ] - [ -0.0024460200000000, 0.0008772900000000, -0.0015328300000000 ] - [ -0.0000581400000000, -0.0001151100000000, 0.0000643900000000 ] - [ -0.0042015100000000, 0.0021897800000000, -0.0037652500000000 ] - [ -0.0002327100000000, 0.0001390400000000, -0.0002343200000000 ] - [ 0.0022137300000000, 0.0005394100000000, 0.0015916000000000 ] - [ 0.0019729500000000, 0.0004503800000000, 0.0013565300000000 ] - [ -0.0402073700000000, -0.0192956900000000, -0.1219842300000000 ] - [ 0.0000783300000000, 0.0000744300000000, 0.0000109800000000 ] - [ 0.0008555600000000, 0.0012306800000000, 0.0062629000000000 ] - [ 0.0003942500000000, -0.0001538600000000, 0.0002558600000000 ] - [ -0.0052556300000000, 0.0018000700000000, -0.0018575700000000 ] - [ -0.0000427600000000, -0.0002091800000000, -0.0002116600000000 ] - [ -0.0032661100000000, -0.0016820900000000, -0.0009817700000000 ] - [ -0.0001699500000000, -0.0000482400000000, 0.0000433000000000 ] - [ -0.0018540300000000, 0.0002842800000000, 0.0037648200000000 ] - [ -0.0002982000000000, -0.0001186800000000, 0.0002840100000000 ] - [ -0.0010634500000000, 0.0016508400000000, -0.0017526700000000 ] - [ -0.0007721100000000, -0.0016243700000000, -0.0008014800000000 ] - [ 0.0028357700000000, 0.0025041400000000, 0.0014824900000000 ] - [ 0.0004522200000000, -0.0002577300000000, 0.0003651200000000 ] - [ 0.0032275500000000, -0.0009531500000000, 0.0013721600000000 ] - [ -0.0002351100000000, 0.0000673000000000, -0.0000782500000000 ] - [ -0.0011395500000000, -0.0002066300000000, -0.0005951500000000 ] - [ 0.0002900100000000, 0.0004635300000000, 0.0000855300000000 ] - [ 0.0019779800000000, -0.0008770500000000, 0.0013145200000000 ] - [ 0.0009518000000000, 0.0001005400000000, 0.0007980000000000 ] - [ -0.0013150100000000, -0.0009982800000000, -0.0013008900000000 ] - [ -0.0016255300000000, -0.0001751200000000, -0.0013112300000000 ] - [ 0.0220432300000000, 0.0056989000000000, -0.0122970700000000 ] - [ -0.0003940500000000, -0.0000745300000000, -0.0002788000000000 ] - [ 0.0022329400000000, -0.0006873400000000, 0.0014926100000000 ] - [ 0.0002601900000000, -0.0001678900000000, 0.0001794100000000 ] - [ -0.0010944700000000, -0.0006669800000000, -0.0012986100000000 ] - [ 0.0003679400000000, 0.0000334300000000, 0.0001291100000000 ] - [ 0.0030321400000000, -0.0013744900000000, 0.0028170700000000 ] - [ -0.0000163800000000, 0.0000872800000000, -0.0001181000000000 ] - [ -0.0006487400000000, 0.0000713200000000, -0.0003349800000000 ] - [ -0.0006599000000000, 0.0002969900000000, -0.0000831400000000 ] - [ -0.0090771200000000, 0.0024018300000000, 0.0028054900000000 ] - [ -0.0001149000000000, 0.0004584200000000, 0.0000076600000000 ] - [ -0.0012601900000000, -0.0006341600000000, 0.0037730400000000 ] - [ 0.0001249000000000, -0.0001619900000000, 0.0001520600000000 ] - [ 0.0027336600000000, -0.0025324600000000, 0.0020149200000000 ] - [ 0.0000689200000000, -0.0002757500000000, -0.0000252200000000 ] - [ 0.0016533800000000, -0.0000302100000000, -0.0031096800000000 ] - [ 0.0001929600000000, -0.0008589000000000, -0.0003322400000000 ] - [ -0.0019121200000000, -0.0058866000000000, 0.0114868600000000 ] - [ -0.0002085600000000, 0.0002185600000000, 0.0000778300000000 ] - [ -0.0000375300000000, -0.0016069400000000, -0.0004115600000000 ] - [ -0.0009301900000000, 0.0015402600000000, -0.0002124300000000 ] - [ 0.0002425600000000, 0.0003868700000000, -0.0001594100000000 ] - [ 0.0018307200000000, 0.0004523100000000, 0.0004518700000000 ] - [ 0.0005425500000000, -0.0003705100000000, 0.0000407400000000 ] - [ 0.0004220100000000, 0.0001458800000000, 0.0003904000000000 ] - [ 0.0003395600000000, -0.0005930600000000, 0.0004522200000000 ] - [ -0.0000832800000000, -0.0004700000000000, 0.0001538000000000 ] - [ 0.0001933400000000, 0.0001761300000000, -0.0005768200000000 ] - [ 0.0000461300000000, 0.0000943800000000, 0.0001008200000000 ] - [ -0.0000469000000000, -0.0001574900000000, 0.0000933900000000 ] - [ -0.0000843200000000, 0.0002527100000000, -0.0000453000000000 ] - [ 0.0008373600000000, -0.0007147200000000, 0.0001072600000000 ] - [ -0.0002135100000000, -0.0001130000000000, -0.0000279000000000 ]- atom: 41 displacement: [ 0.0042611724877978, 0.0000000000000000, -0.0090466794476888 ] forces: - [ 0.0001974500000000, -0.0016257900000000, -0.0000213700000000 ] - [ 0.0000372200000000, 0.0002269400000000, 0.0003803300000000 ] - [ -0.0031285100000000, -0.0007795700000000, 0.0002824500000000 ] - [ -0.0001371000000000, 0.0010606000000000, 0.0000942300000000 ] - [ -0.0000304700000000, -0.0010213800000000, 0.0006678900000000 ] - [ -0.0000306200000000, -0.0009292400000000, 0.0000500600000000 ] - [ 0.0003956000000000, 0.0009097600000000, -0.0004302800000000 ] - [ 0.0001776100000000, 0.0008298700000000, 0.0000126100000000 ] - [ -0.0016281000000000, -0.0000899100000000, 0.0038263600000000 ] - [ -0.0006953600000000, -0.0005766400000000, 0.0011093300000000 ] - [ 0.0041533200000000, -0.0011023800000000, -0.0096524900000000 ] - [ -0.0000618000000000, -0.0002558500000000, 0.0003605700000000 ] - [ 0.0053522000000000, 0.0022831500000000, -0.0080509200000000 ] - [ 0.0000659800000000, 0.0002418100000000, -0.0002392500000000 ] - [ 0.0005473100000000, 0.0003375300000000, -0.0012137300000000 ] - [ 0.0033354300000000, 0.0012969400000000, -0.0065083100000000 ] - [ 0.0025568500000000, -0.0016734800000000, 0.0012970200000000 ] - [ 0.0001250100000000, 0.0001522700000000, -0.0002332500000000 ] - [ 0.0001090500000000, -0.0002191800000000, -0.0001401000000000 ] - [ 0.0010400100000000, 0.0012024300000000, 0.0000467100000000 ] - [ 0.0021084600000000, 0.0017318200000000, 0.0011906200000000 ] - [ -0.0000895100000000, -0.0000272000000000, 0.0003209700000000 ] - [ -0.0033808200000000, -0.0003078200000000, -0.0007006900000000 ] - [ -0.0003127100000000, 0.0001876400000000, 0.0000744700000000 ] - [ -0.0424645400000000, -0.0201790100000000, -0.0936379900000000 ] - [ 0.0000996000000000, 0.0001391400000000, 0.0001233000000000 ] - [ -0.0000206000000000, 0.0000677000000000, -0.0007391000000000 ] - [ -0.0002610700000000, -0.0000080100000000, 0.0000237400000000 ] - [ 0.0022789600000000, -0.0011927600000000, 0.0016201800000000 ] - [ 0.0006886700000000, -0.0001461900000000, 0.0003927800000000 ] - [ -0.0014576500000000, -0.0013459500000000, -0.0021294500000000 ] - [ -0.0001284200000000, -0.0001382700000000, -0.0001908100000000 ] - [ -0.0007324100000000, -0.0000853100000000, -0.0006396500000000 ] - [ 0.0005254600000000, 0.0002762700000000, 0.0004197500000000 ] - [ 0.0027700700000000, -0.0011631000000000, 0.0019179000000000 ] - [ 0.0003408800000000, -0.0001578200000000, 0.0002936100000000 ] - [ 0.0038301000000000, -0.0018864800000000, 0.0033676100000000 ] - [ -0.0000562500000000, 0.0001359400000000, -0.0001284000000000 ] - [ -0.0025294000000000, -0.0008238300000000, -0.0019723100000000 ] - [ -0.0022750400000000, -0.0007170100000000, -0.0017337000000000 ] - [ 0.0433117900000000, 0.0214872300000000, 0.1258744500000000 ] - [ 0.0000668100000000, 0.0001756600000000, 0.0002686200000000 ] - [ -0.0000751100000000, -0.0013704400000000, -0.0058677200000000 ] - [ 0.0003584100000000, -0.0000163600000000, 0.0000468300000000 ] - [ 0.0050641200000000, -0.0020318900000000, 0.0015547800000000 ] - [ -0.0001019100000000, -0.0000535700000000, -0.0000693800000000 ] - [ 0.0024688700000000, 0.0014937900000000, 0.0006629100000000 ] - [ -0.0005890900000000, -0.0001144800000000, -0.0003525400000000 ] - [ 0.0020244800000000, -0.0005642600000000, -0.0034658700000000 ] - [ 0.0004482300000000, -0.0001356500000000, 0.0000000800000000 ] - [ 0.0018328100000000, -0.0014929400000000, 0.0020789300000000 ] - [ 0.0015313900000000, 0.0017920500000000, 0.0011189500000000 ] - [ -0.0030277600000000, -0.0022804700000000, -0.0017854800000000 ] - [ -0.0006093300000000, 0.0005164300000000, -0.0006409400000000 ] - [ -0.0040195600000000, 0.0011403300000000, -0.0016980100000000 ] - [ -0.0005114100000000, 0.0000900600000000, -0.0002233900000000 ] - [ 0.0012571800000000, 0.0004561400000000, 0.0008570100000000 ] - [ -0.0001641500000000, -0.0002185300000000, 0.0001948200000000 ] - [ -0.0012711600000000, 0.0007344600000000, -0.0010326200000000 ] - [ -0.0002168400000000, -0.0002732000000000, -0.0005103900000000 ] - [ 0.0011890900000000, 0.0007668700000000, 0.0010426000000000 ] - [ 0.0014896200000000, -0.0001022600000000, 0.0010485000000000 ] - [ -0.0228714700000000, -0.0058775900000000, 0.0117051100000000 ] - [ -0.0003517400000000, -0.0000932100000000, -0.0000194600000000 ] - [ -0.0021292300000000, 0.0004432600000000, -0.0012496600000000 ] - [ -0.0001202200000000, -0.0000926000000000, 0.0000968100000000 ] - [ 0.0018220800000000, 0.0008292900000000, 0.0015862800000000 ] - [ 0.0003738700000000, 0.0001237500000000, 0.0001686200000000 ] - [ -0.0031042900000000, 0.0016177800000000, -0.0030898900000000 ] - [ -0.0001196000000000, 0.0001606500000000, -0.0001584800000000 ] - [ -0.0000709600000000, 0.0000840700000000, 0.0000507300000000 ] - [ -0.0000792400000000, -0.0001375600000000, -0.0002130300000000 ] - [ 0.0092426200000000, -0.0015137500000000, -0.0028610100000000 ] - [ 0.0001146800000000, 0.0004636500000000, -0.0000036700000000 ] - [ 0.0015848700000000, 0.0004026000000000, -0.0036820000000000 ] - [ 0.0002095100000000, -0.0001014000000000, -0.0000499100000000 ] - [ -0.0026803700000000, 0.0015838500000000, -0.0019877200000000 ] - [ -0.0000618500000000, -0.0006594400000000, 0.0000233800000000 ] - [ -0.0013212600000000, 0.0002728700000000, 0.0031994500000000 ] - [ 0.0001429000000000, 0.0011173700000000, 0.0004335500000000 ] - [ 0.0015950500000000, 0.0062618400000000, -0.0117822600000000 ] - [ -0.0001258700000000, 0.0000322900000000, -0.0001759400000000 ] - [ -0.0002908000000000, 0.0013300100000000, 0.0003054900000000 ] - [ 0.0005952700000000, -0.0017790800000000, 0.0001140900000000 ] - [ -0.0002464200000000, 0.0005373100000000, 0.0001594300000000 ] - [ -0.0018278700000000, 0.0004753700000000, -0.0004533600000000 ] - [ -0.0002034400000000, 0.0001239000000000, 0.0000587300000000 ] - [ -0.0000988500000000, -0.0004402100000000, -0.0003267800000000 ] - [ -0.0003640700000000, -0.0003253000000000, -0.0004609300000000 ] - [ 0.0000800300000000, -0.0004613200000000, -0.0001568600000000 ] - [ 0.0001176200000000, 0.0000864500000000, 0.0007067400000000 ] - [ 0.0002878300000000, 0.0001578900000000, 0.0000004700000000 ] - [ -0.0002849700000000, 0.0004213100000000, -0.0002138600000000 ] - [ -0.0002508200000000, 0.0000001900000000, -0.0000596400000000 ] - [ -0.0012104700000000, 0.0004798200000000, -0.0002040800000000 ] - [ -0.0001238600000000, -0.0001506800000000, -0.0000731700000000 ]- atom: 43 displacement: [ 0.0099997632412673, 0.0000000000000000, 0.0000688121980391 ] forces: - [ 0.0006497700000000, -0.0003631200000000, 0.0002151100000000 ] - [ 0.0022409000000000, -0.0020090200000000, 0.0005212900000000 ] - [ 0.0028601400000000, 0.0005486200000000, 0.0035202900000000 ] - [ 0.0000790700000000, 0.0013917800000000, 0.0000941800000000 ] - [ -0.0021327100000000, -0.0017294800000000, -0.0008224500000000 ] - [ -0.0001427400000000, -0.0005294000000000, -0.0000165100000000 ] - [ -0.0011030000000000, 0.0009628400000000, -0.0008810500000000 ] - [ -0.0003905600000000, 0.0008558100000000, -0.0001907800000000 ] - [ 0.0117031600000000, -0.0037646300000000, -0.0012816600000000 ] - [ -0.0007130000000000, -0.0002097700000000, 0.0003209000000000 ] - [ -0.0020266800000000, -0.0047977800000000, 0.0055581100000000 ] - [ 0.0000287600000000, 0.0016282900000000, 0.0007835400000000 ] - [ 0.0058479500000000, -0.0040939800000000, -0.0037805000000000 ] - [ 0.0005802500000000, 0.0020535100000000, -0.0003934900000000 ] - [ 0.0003311000000000, 0.0000963100000000, -0.0007183300000000 ] - [ -0.0020254200000000, -0.0003305600000000, -0.0003910500000000 ] - [ -0.0088692000000000, 0.0072236100000000, 0.0099525600000000 ] - [ -0.0005041400000000, -0.0004775400000000, 0.0004403400000000 ] - [ 0.0001396700000000, 0.0028964200000000, -0.0005903600000000 ] - [ -0.0074593100000000, -0.0139355300000000, -0.0068505800000000 ] - [ -0.0031064300000000, -0.0027962400000000, -0.0006999400000000 ] - [ -0.0005545800000000, 0.0015181300000000, 0.0001170700000000 ] - [ 0.0017201500000000, 0.0082127200000000, -0.0136812200000000 ] - [ 0.0002691200000000, 0.0005398900000000, -0.0002425300000000 ] - [ 0.0075756400000000, 0.0025025400000000, 0.0046377700000000 ] - [ 0.0009051700000000, 0.0003841000000000, 0.0006588500000000 ] - [ 0.0071194900000000, -0.0016162700000000, 0.0043726400000000 ] - [ 0.0055113400000000, -0.0014915000000000, 0.0039779200000000 ] - [ -0.0022006800000000, 0.0007300600000000, -0.0015644800000000 ] - [ -0.0039104300000000, 0.0011919500000000, -0.0028774300000000 ] - [ -0.0076725100000000, -0.0029424100000000, -0.0045420000000000 ] - [ -0.0005556400000000, -0.0002439600000000, -0.0004199100000000 ] - [ -0.0035162700000000, -0.0013245300000000, -0.0024029800000000 ] - [ -0.0051885400000000, -0.0018154600000000, -0.0029785600000000 ] - [ -0.0053972900000000, 0.0021854900000000, -0.0042370300000000 ] - [ -0.0005547300000000, 0.0001031100000000, -0.0002736400000000 ] - [ 0.4721123000000000, -0.1418148600000000, 0.2948854500000000 ] - [ 0.0004047600000000, -0.0000211000000000, 0.0001207700000000 ] - [ 0.0030352400000000, 0.0007113300000000, 0.0019627600000000 ] - [ 0.0013332100000000, 0.0002171800000000, 0.0007166100000000 ] - [ -0.0048685300000000, -0.0011623800000000, -0.0016133200000000 ] - [ -0.0004842700000000, -0.0003351300000000, -0.0001021600000000 ] - [ -0.5585953299999999, 0.1719343700000000, -0.3449758900000000 ] - [ -0.0000181900000000, -0.0002690900000000, -0.0002014600000000 ] - [ 0.0056710100000000, 0.0020086300000000, 0.0065712800000000 ] - [ 0.0002565600000000, -0.0003064300000000, 0.0001685900000000 ] - [ 0.0027779500000000, 0.0016177200000000, 0.0013769400000000 ] - [ 0.0027406000000000, -0.0024978900000000, 0.0042022200000000 ] - [ -0.0030315800000000, 0.0041430700000000, -0.0029431900000000 ] - [ -0.0039388200000000, -0.0022481500000000, -0.0030294900000000 ] - [ -0.0020375000000000, -0.0001365600000000, -0.0015219100000000 ] - [ -0.0004425000000000, -0.0003807200000000, -0.0006629300000000 ] - [ 0.0016760900000000, 0.0000585400000000, 0.0009173000000000 ] - [ 0.0035385700000000, -0.0024247500000000, -0.0016060000000000 ] - [ 0.0041023200000000, -0.0007921700000000, 0.0024350700000000 ] - [ 0.0001553900000000, -0.0003558100000000, 0.0000949000000000 ] - [ 0.0032764300000000, -0.0008076700000000, 0.0023010500000000 ] - [ 0.0028498600000000, 0.0022232200000000, 0.0032530900000000 ] - [ 0.0030290000000000, -0.0013475400000000, 0.0010218200000000 ] - [ 0.0030175400000000, -0.0003139800000000, 0.0018284900000000 ] - [ -0.0026476000000000, -0.0024443000000000, -0.0016704300000000 ] - [ -0.0009796900000000, -0.0000858900000000, -0.0008878900000000 ] - [ -0.0026018100000000, -0.0002068900000000, -0.0045221700000000 ] - [ -0.0008785800000000, -0.0005590600000000, -0.0004559100000000 ] - [ 0.0065793000000000, 0.0000053700000000, 0.0015822000000000 ] - [ 0.0005948600000000, -0.0006300500000000, 0.0003825500000000 ] - [ 0.0067048800000000, 0.0015904200000000, 0.0048239300000000 ] - [ 0.0006549200000000, -0.0001953700000000, 0.0005501900000000 ] - [ 0.0577975600000000, -0.0246910600000000, 0.0522271000000000 ] - [ -0.0005897200000000, -0.0000676700000000, -0.0004076700000000 ] - [ -0.0048805600000000, -0.0015794500000000, -0.0026585300000000 ] - [ -0.0043797600000000, 0.0019048200000000, -0.0019714100000000 ] - [ -0.0043222800000000, 0.0018139400000000, -0.0024988900000000 ] - [ -0.0002000000000000, 0.0001808600000000, -0.0002176700000000 ] - [ 0.0113775700000000, 0.0060867700000000, 0.0000774400000000 ] - [ 0.0002356300000000, -0.0005571300000000, 0.0000535500000000 ] - [ -0.0037246700000000, -0.0009393700000000, -0.0018817000000000 ] - [ -0.0006680900000000, -0.0005242500000000, -0.0001307900000000 ] - [ 0.0000551900000000, 0.0008034100000000, 0.0028512900000000 ] - [ 0.0002569900000000, -0.0001244000000000, 0.0002151000000000 ] - [ 0.0060913200000000, -0.0001494200000000, -0.0074394900000000 ] - [ -0.0001769200000000, -0.0001969600000000, -0.0001828600000000 ] - [ -0.0008941000000000, 0.0017065300000000, -0.0000552300000000 ] - [ -0.0018463700000000, -0.0030201600000000, 0.0031141900000000 ] - [ 0.0006322800000000, 0.0001029100000000, 0.0003235500000000 ] - [ 0.0031202200000000, 0.0009356400000000, 0.0010283500000000 ] - [ 0.0001550900000000, -0.0015436200000000, 0.0000702300000000 ] - [ 0.0005495500000000, 0.0015409900000000, -0.0011342900000000 ] - [ 0.0052845500000000, 0.0013634700000000, 0.0014601400000000 ] - [ 0.0003465300000000, -0.0006862600000000, 0.0000965100000000 ] - [ -0.0012219100000000, 0.0028299200000000, 0.0044615300000000 ] - [ 0.0001781000000000, -0.0002900000000000, 0.0000282200000000 ] - [ 0.0024066100000000, -0.0031378700000000, 0.0017344900000000 ] - [ -0.0002117500000000, 0.0016746400000000, -0.0002693100000000 ] - [ 0.0011621100000000, 0.0013139600000000, 0.0008231900000000 ] - [ -0.0000573600000000, -0.0004783100000000, -0.0000535300000000 ]- atom: 43 displacement: [ -0.0099997632412673, 0.0000000000000000, -0.0000688121980391 ] forces: - [ -0.0006502200000000, -0.0015475300000000, -0.0002109100000000 ] - [ -0.0022147000000000, 0.0001682600000000, -0.0005564700000000 ] - [ -0.0028662200000000, 0.0013656100000000, -0.0034789400000000 ] - [ -0.0000779600000000, 0.0005098700000000, -0.0000980200000000 ] - [ 0.0021296600000000, -0.0001660400000000, 0.0008254800000000 ] - [ 0.0001415700000000, -0.0013768200000000, 0.0000200300000000 ] - [ 0.0011002700000000, 0.0009424000000000, 0.0008752600000000 ] - [ 0.0003916600000000, 0.0010431800000000, 0.0001870400000000 ] - [ -0.0128226900000000, 0.0041875600000000, 0.0010078500000000 ] - [ 0.0005391600000000, -0.0000568900000000, -0.0004102200000000 ] - [ 0.0021706000000000, 0.0050562300000000, -0.0054850000000000 ] - [ 0.0001275600000000, -0.0013704800000000, -0.0006989400000000 ] - [ -0.0057549000000000, 0.0037456000000000, 0.0037400200000000 ] - [ -0.0004242200000000, -0.0023224100000000, 0.0004707800000000 ] - [ -0.0005018700000000, 0.0001613600000000, 0.0006301700000000 ] - [ 0.0018388900000000, 0.0005996800000000, 0.0003039200000000 ] - [ 0.0087167600000000, -0.0074842800000000, -0.0100000000000000 ] - [ 0.0003452600000000, 0.0002172600000000, -0.0005238300000000 ] - [ 0.0000335000000000, -0.0026299600000000, 0.0006776200000000 ] - [ 0.0076241700000000, 0.0141577600000000, 0.0069528800000000 ] - [ 0.0033062400000000, 0.0025344300000000, 0.0007883000000000 ] - [ 0.0007233800000000, -0.0017765400000000, -0.0000295500000000 ] - [ -0.0018467500000000, -0.0079322200000000, 0.0135688300000000 ] - [ -0.0004246400000000, -0.0002788900000000, 0.0001658400000000 ] - [ -0.0073023300000000, -0.0022396300000000, -0.0043178200000000 ] - [ -0.0006249300000000, -0.0001114600000000, -0.0003020600000000 ] - [ -0.0068087200000000, 0.0013243200000000, -0.0039912900000000 ] - [ -0.0052736900000000, 0.0012363300000000, -0.0036476200000000 ] - [ 0.0019128900000000, -0.0004541800000000, 0.0012025700000000 ] - [ 0.0036403500000000, -0.0009232300000000, 0.0025265600000000 ] - [ 0.0073860900000000, 0.0026657200000000, 0.0041793700000000 ] - [ 0.0002718200000000, -0.0000297500000000, 0.0000609600000000 ] - [ 0.0037846300000000, 0.0015935800000000, 0.0027483000000000 ] - [ 0.0054891400000000, 0.0020975600000000, 0.0033482500000000 ] - [ 0.0056764800000000, -0.0024588700000000, 0.0045949500000000 ] - [ 0.0008371900000000, -0.0003764100000000, 0.0006319500000000 ] - [ -0.4503250600000000, 0.1323038100000000, -0.2747518100000000 ] - [ -0.0006846600000000, 0.0002936300000000, -0.0004777600000000 ] - [ -0.0033054700000000, -0.0009833500000000, -0.0023130300000000 ] - [ -0.0016100100000000, -0.0004871700000000, -0.0010710900000000 ] - [ 0.0050185100000000, 0.0014170500000000, 0.0019228500000000 ] - [ 0.0006258300000000, 0.0005904700000000, 0.0003796100000000 ] - [ 0.5381957100000000, -0.1624711200000000, 0.3241680200000000 ] - [ 0.0007635000000000, 0.0001085000000000, 0.0005015200000000 ] - [ -0.0058138900000000, -0.0022759500000000, -0.0068726100000000 ] - [ -0.0003958600000000, 0.0000534900000000, -0.0004453500000000 ] - [ -0.0034958100000000, -0.0017682200000000, -0.0016712300000000 ] - [ -0.0034943400000000, 0.0023595900000000, -0.0045257100000000 ] - [ 0.0031711900000000, -0.0043711400000000, 0.0032089400000000 ] - [ 0.0041071800000000, 0.0019918000000000, 0.0033213300000000 ] - [ 0.0027759800000000, 0.0002998800000000, 0.0018156500000000 ] - [ 0.0011900300000000, 0.0005398400000000, 0.0009604200000000 ] - [ -0.0018106200000000, 0.0001957800000000, -0.0011914700000000 ] - [ -0.0036896900000000, 0.0026908900000000, 0.0013407800000000 ] - [ -0.0048427000000000, 0.0009515400000000, -0.0027329100000000 ] - [ -0.0009002900000000, 0.0005196700000000, -0.0003942700000000 ] - [ -0.0031234400000000, 0.0010580000000000, -0.0020151200000000 ] - [ -0.0027246400000000, -0.0019700200000000, -0.0029815800000000 ] - [ -0.0022790700000000, 0.0011815900000000, -0.0007193200000000 ] - [ -0.0022793900000000, 0.0001539300000000, -0.0015328000000000 ] - [ 0.0024926300000000, 0.0021844200000000, 0.0013921800000000 ] - [ 0.0008348700000000, -0.0001684400000000, 0.0006076500000000 ] - [ 0.0018552000000000, 0.0000473600000000, 0.0042390000000000 ] - [ 0.0001316900000000, 0.0003970900000000, 0.0001559500000000 ] - [ -0.0064450600000000, -0.0002628800000000, -0.0013069500000000 ] - [ -0.0004548600000000, 0.0003754700000000, -0.0001051200000000 ] - [ -0.0059631500000000, -0.0014314800000000, -0.0045253900000000 ] - [ 0.0000910900000000, 0.0003599700000000, -0.0002502800000000 ] - [ -0.0576456500000000, 0.0244893000000000, -0.0516194500000000 ] - [ 0.0004463200000000, 0.0003217900000000, 0.0001290600000000 ] - [ 0.0041154000000000, 0.0017413400000000, 0.0023423700000000 ] - [ 0.0036432700000000, -0.0017786700000000, 0.0016698000000000 ] - [ 0.0043063100000000, -0.0008690000000000, 0.0024823900000000 ] - [ 0.0001999100000000, 0.0007437300000000, 0.0002180000000000 ] - [ -0.0111927000000000, -0.0064417100000000, 0.0000162300000000 ] - [ 0.0001012100000000, 0.0003014800000000, 0.0000491500000000 ] - [ 0.0036945200000000, 0.0000477200000000, 0.0018831100000000 ] - [ 0.0006692800000000, -0.0004069000000000, 0.0001312900000000 ] - [ 0.0002790700000000, -0.0005428000000000, -0.0027453000000000 ] - [ 0.0000802400000000, 0.0003844400000000, -0.0001145400000000 ] - [ -0.0064563000000000, 0.0004158000000000, 0.0074168500000000 ] - [ -0.0001568500000000, 0.0004553700000000, 0.0000816000000000 ] - [ 0.0005636400000000, -0.0019681600000000, -0.0000421300000000 ] - [ 0.0015423500000000, 0.0027817800000000, -0.0032203900000000 ] - [ -0.0006314000000000, 0.0008225100000000, -0.0003211500000000 ] - [ -0.0031111800000000, -0.0000095100000000, -0.0010257600000000 ] - [ 0.0001749100000000, 0.0012852000000000, 0.0000285100000000 ] - [ -0.0002268200000000, -0.0018015600000000, 0.0012287700000000 ] - [ -0.0053159000000000, -0.0023068300000000, -0.0014694700000000 ] - [ -0.0003444900000000, -0.0002396600000000, -0.0000979500000000 ] - [ 0.0015384900000000, -0.0025592200000000, -0.0043416700000000 ] - [ 0.0001557400000000, 0.0005477700000000, 0.0000714900000000 ] - [ -0.0027305200000000, 0.0033835900000000, -0.0018339200000000 ] - [ -0.0001272500000000, -0.0014099200000000, 0.0001644100000000 ] - [ -0.0015013400000000, -0.0015650400000000, -0.0009183500000000 ] - [ -0.0002790600000000, 0.0002220400000000, -0.0000492300000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002337600000000, -0.0022014200000000, -0.0000257900000000 ] - [ -0.0050557100000000, -0.0035715900000000, 0.0026348900000000 ] - [ -0.0004019400000000, 0.0024757400000000, -0.0028297000000000 ] - [ -0.0001098300000000, 0.0000137400000000, 0.0001235200000000 ] - [ -0.0002040300000000, -0.0001076900000000, -0.0000562000000000 ] - [ 0.0000915500000000, -0.0015213600000000, 0.0000247600000000 ] - [ -0.0001342900000000, 0.0011347500000000, -0.0001748500000000 ] - [ 0.0002185300000000, 0.0007698100000000, 0.0001035600000000 ] - [ -0.0023331500000000, 0.0105668700000000, 0.0006443400000000 ] - [ -0.0006465400000000, -0.0031668300000000, 0.0000034300000000 ] - [ -0.0010140500000000, 0.0022771700000000, 0.0009911800000000 ] - [ 0.0012926600000000, -0.0022803500000000, -0.0007712300000000 ] - [ 0.0016334400000000, 0.0125973200000000, 0.0039250800000000 ] - [ 0.0007512000000000, -0.0047426400000000, 0.0012989800000000 ] - [ -0.0000921100000000, -0.0022970900000000, -0.0005518800000000 ] - [ 0.0012688700000000, 0.0027129100000000, 0.0019964200000000 ] - [ 0.0033478800000000, -0.0008600100000000, -0.0019524000000000 ] - [ -0.0008220300000000, -0.0016597900000000, -0.0004646600000000 ] - [ 0.0007417500000000, -0.0020784200000000, -0.0000615800000000 ] - [ 0.0001809100000000, 0.0064452200000000, 0.0012358600000000 ] - [ 0.0009040900000000, 0.0019482400000000, 0.0002546100000000 ] - [ -0.0001493700000000, -0.0020272400000000, 0.0002585400000000 ] - [ 0.0001939200000000, -0.0007874400000000, 0.0039721800000000 ] - [ -0.0012040500000000, -0.0020364400000000, -0.0008057100000000 ] - [ 0.0015425400000000, 0.0007478500000000, 0.0013767900000000 ] - [ -0.0004874600000000, -0.0000781700000000, -0.0002667700000000 ] - [ 0.0027329400000000, -0.0013393400000000, 0.0020871800000000 ] - [ -0.0011292000000000, -0.0000854200000000, -0.0010106900000000 ] - [ -0.0001995000000000, 0.0001829400000000, -0.0001338200000000 ] - [ 0.0018677000000000, -0.0004580100000000, 0.0012709800000000 ] - [ 0.0012725000000000, 0.0000683900000000, 0.0007223900000000 ] - [ -0.0002856600000000, -0.0001060300000000, -0.0003537600000000 ] - [ -0.0008281400000000, -0.0000366700000000, -0.0008366000000000 ] - [ 0.0026882300000000, 0.0010807900000000, 0.0018393800000000 ] - [ 0.0011722600000000, -0.0008109700000000, 0.0011195000000000 ] - [ 0.0005746400000000, -0.0002304100000000, 0.0005117700000000 ] - [ -0.1365201800000000, 0.1017847300000000, -0.0905224700000000 ] - [ 0.0002096800000000, -0.0000773000000000, 0.0000751500000000 ] - [ -0.0003575300000000, -0.0002253200000000, -0.0004159600000000 ] - [ -0.0012318700000000, -0.0004558000000000, -0.0009228700000000 ] - [ -0.0010085300000000, -0.0019842200000000, 0.0010649600000000 ] - [ 0.0004355000000000, 0.0011813200000000, 0.0002347800000000 ] - [ 0.1672647500000000, -0.1154756500000000, 0.1036761600000000 ] - [ 0.0001853300000000, 0.0011687500000000, 0.0002048900000000 ] - [ -0.0005501300000000, -0.0034683000000000, -0.0015299300000000 ] - [ -0.0001361100000000, 0.0009207000000000, -0.0001830400000000 ] - [ 0.0020310300000000, 0.0010558200000000, -0.0000569500000000 ] - [ -0.0020589200000000, 0.0010653300000000, -0.0021060100000000 ] - [ 0.0002519200000000, 0.0034552800000000, -0.0014964700000000 ] - [ 0.0007100800000000, 0.0029020700000000, 0.0023411600000000 ] - [ 0.0006004300000000, 0.0004271600000000, 0.0003278800000000 ] - [ 0.0008317500000000, 0.0002837600000000, 0.0005507800000000 ] - [ -0.0000607500000000, 0.0004532200000000, -0.0001725000000000 ] - [ -0.0020998900000000, 0.0013320900000000, 0.0006641600000000 ] - [ -0.0012530300000000, -0.0005733800000000, -0.0009195100000000 ] - [ -0.0008118800000000, 0.0008440800000000, -0.0002453600000000 ] - [ 0.0008330000000000, 0.0009724300000000, 0.0007009100000000 ] - [ -0.0012071400000000, -0.0009471600000000, -0.0013591100000000 ] - [ 0.0001290100000000, 0.0001934900000000, 0.0001028900000000 ] - [ -0.0008883900000000, 0.0001865600000000, -0.0007430200000000 ] - [ 0.0001030700000000, 0.0002982500000000, -0.0000643300000000 ] - [ 0.0006226600000000, 0.0000160400000000, 0.0004283400000000 ] - [ -0.0002286800000000, -0.0021449000000000, -0.0009574200000000 ] - [ 0.0001055000000000, 0.0006798400000000, 0.0000453200000000 ] - [ -0.0018006600000000, -0.0008238700000000, 0.0000911000000000 ] - [ -0.0002200400000000, 0.0006263800000000, 0.0000519800000000 ] - [ -0.0011509200000000, -0.0005521000000000, -0.0009325800000000 ] - [ 0.0006501900000000, 0.0007173400000000, 0.0000840400000000 ] - [ -0.0237232000000000, -0.0181421900000000, -0.0176972800000000 ] - [ -0.0001459500000000, 0.0010902200000000, -0.0001846700000000 ] - [ -0.0020032900000000, 0.0014660200000000, -0.0015604400000000 ] - [ 0.0014650100000000, 0.0017663700000000, 0.0020141000000000 ] - [ 0.0004427900000000, -0.0002470900000000, -0.0005680800000000 ] - [ 0.0000328600000000, 0.0013357000000000, 0.0003539800000000 ] - [ 0.0043608400000000, -0.0019230500000000, 0.0000250300000000 ] - [ -0.0001650200000000, 0.0008877800000000, -0.0001062500000000 ] - [ -0.0026106700000000, 0.0013760500000000, 0.0001408000000000 ] - [ 0.0007676900000000, 0.0009726300000000, -0.0001029500000000 ] - [ -0.0002001300000000, 0.0008860900000000, 0.0031295500000000 ] - [ -0.0000423200000000, 0.0005658800000000, -0.0005476600000000 ] - [ -0.0027049700000000, -0.0020698200000000, 0.0025595500000000 ] - [ -0.0001609700000000, 0.0010318200000000, -0.0002008800000000 ] - [ -0.0003266700000000, 0.0019112600000000, 0.0001732800000000 ] - [ -0.0029175800000000, 0.0074083800000000, -0.0095954800000000 ] - [ -0.0000039600000000, 0.0009051000000000, 0.0000721400000000 ] - [ -0.0012353700000000, 0.0000592600000000, -0.0003281300000000 ] - [ -0.0001810000000000, 0.0006046200000000, -0.0000311900000000 ] - [ 0.0013294200000000, -0.0007992000000000, 0.0007647600000000 ] - [ -0.0033459800000000, -0.0025028000000000, -0.0009367500000000 ] - [ 0.0001216700000000, 0.0000698300000000, -0.0000216800000000 ] - [ 0.0008499300000000, -0.0015204600000000, -0.0013655900000000 ] - [ 0.0002038400000000, 0.0010547700000000, -0.0000044200000000 ] - [ -0.0004552500000000, 0.0002705600000000, -0.0001073200000000 ] - [ 0.0001886600000000, -0.0003106800000000, 0.0001779000000000 ] - [ -0.0004150600000000, -0.0010313100000000, -0.0002958000000000 ] - [ -0.0001168800000000, 0.0005092200000000, 0.0001268000000000 ]- atom: 43 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002419300000000, 0.0003000000000000, 0.0000280200000000 ] - [ 0.0050809000000000, 0.0017278700000000, -0.0026378100000000 ] - [ 0.0003944600000000, -0.0005560200000000, 0.0028148800000000 ] - [ 0.0001110000000000, 0.0018851400000000, -0.0001291800000000 ] - [ 0.0002129200000000, -0.0017940000000000, 0.0000626300000000 ] - [ -0.0000922800000000, -0.0003809600000000, -0.0000199200000000 ] - [ 0.0001475500000000, 0.0007645200000000, 0.0001801500000000 ] - [ -0.0002150100000000, 0.0011355200000000, -0.0001073000000000 ] - [ 0.0018703600000000, -0.0107424600000000, -0.0007636400000000 ] - [ 0.0004896100000000, 0.0029118300000000, -0.0000946300000000 ] - [ 0.0011791600000000, -0.0020203700000000, -0.0009216500000000 ] - [ -0.0011141500000000, 0.0025355400000000, 0.0008509300000000 ] - [ -0.0016806700000000, -0.0132877800000000, -0.0042273200000000 ] - [ -0.0005776800000000, 0.0044690400000000, -0.0012007700000000 ] - [ -0.0000794000000000, 0.0025640800000000, 0.0004769700000000 ] - [ -0.0014279600000000, -0.0024411500000000, -0.0020712300000000 ] - [ -0.0034639400000000, 0.0005258400000000, 0.0017720600000000 ] - [ 0.0006458600000000, 0.0013985300000000, 0.0003745900000000 ] - [ -0.0005768700000000, 0.0023157900000000, 0.0001519700000000 ] - [ 0.0000259500000000, -0.0060658500000000, -0.0011054600000000 ] - [ -0.0007290300000000, -0.0021858400000000, -0.0001643200000000 ] - [ 0.0003210500000000, 0.0017539900000000, -0.0001745100000000 ] - [ -0.0003671700000000, 0.0009815400000000, -0.0039443400000000 ] - [ 0.0010274200000000, 0.0022946600000000, 0.0007126600000000 ] - [ -0.0013029300000000, -0.0004889700000000, -0.0010400500000000 ] - [ 0.0007626400000000, 0.0003485400000000, 0.0006209000000000 ] - [ -0.0025185300000000, 0.0010840200000000, -0.0017727500000000 ] - [ 0.0013885800000000, -0.0001693500000000, 0.0013547800000000 ] - [ -0.0000653800000000, 0.0000849900000000, -0.0002128000000000 ] - [ -0.0021390200000000, 0.0007273600000000, -0.0016215000000000 ] - [ -0.0015057000000000, -0.0003239900000000, -0.0010506200000000 ] - [ 0.0000099200000000, -0.0001645900000000, -0.0000005300000000 ] - [ 0.0011466400000000, 0.0003233400000000, 0.0012222300000000 ] - [ -0.0023877100000000, -0.0008036000000000, -0.0014702400000000 ] - [ -0.0008553100000000, 0.0005222900000000, -0.0007317700000000 ] - [ -0.0002896200000000, -0.0000431300000000, -0.0001516100000000 ] - [ 0.1358365700000000, -0.0988372700000000, 0.0899492000000000 ] - [ -0.0004958100000000, 0.0003507100000000, -0.0004353400000000 ] - [ 0.0000494300000000, -0.0000537000000000, 0.0000429600000000 ] - [ 0.0009440000000000, 0.0001810300000000, 0.0005614500000000 ] - [ 0.0011791200000000, 0.0022590200000000, -0.0007796300000000 ] - [ -0.0002901200000000, -0.0009232500000000, 0.0000448700000000 ] - [ -0.1654693100000000, 0.1125299900000000, -0.1025177300000000 ] - [ 0.0005637000000000, -0.0013302100000000, 0.0000976700000000 ] - [ 0.0003697100000000, 0.0032214500000000, 0.0012173500000000 ] - [ -0.0000084800000000, -0.0011758500000000, -0.0000977700000000 ] - [ -0.0028252900000000, -0.0012394900000000, -0.0002505700000000 ] - [ 0.0013003500000000, -0.0012298000000000, 0.0017970300000000 ] - [ -0.0000941000000000, -0.0037639500000000, 0.0018158400000000 ] - [ -0.0005661300000000, -0.0031196000000000, -0.0020366400000000 ] - [ 0.0001663700000000, -0.0002596000000000, -0.0000173200000000 ] - [ -0.0000836400000000, -0.0001221800000000, -0.0002472600000000 ] - [ -0.0000927200000000, -0.0001937200000000, -0.0001143300000000 ] - [ 0.0019474300000000, -0.0010749400000000, -0.0009399400000000 ] - [ 0.0004801600000000, 0.0007444700000000, 0.0005999000000000 ] - [ 0.0000625000000000, -0.0006803600000000, -0.0000562800000000 ] - [ -0.0007254500000000, -0.0007097200000000, -0.0004465200000000 ] - [ 0.0013407400000000, 0.0011893600000000, 0.0016220800000000 ] - [ 0.0005961500000000, -0.0003440200000000, 0.0001905300000000 ] - [ 0.0016284500000000, -0.0003509800000000, 0.0010379800000000 ] - [ -0.0002214000000000, -0.0005330600000000, -0.0002031200000000 ] - [ -0.0007582000000000, -0.0002732800000000, -0.0007024300000000 ] - [ -0.0004937700000000, 0.0019773300000000, 0.0006822600000000 ] - [ -0.0008479100000000, -0.0008390300000000, -0.0003436600000000 ] - [ 0.0018950900000000, 0.0005664600000000, 0.0001780700000000 ] - [ 0.0003590400000000, -0.0008780500000000, 0.0002249400000000 ] - [ 0.0018561100000000, 0.0007036800000000, 0.0012027300000000 ] - [ 0.0000936600000000, -0.0005541500000000, 0.0002125900000000 ] - [ 0.0234346900000000, 0.0187378100000000, 0.0173114900000000 ] - [ 0.0000099800000000, -0.0008327800000000, -0.0000905500000000 ] - [ 0.0012983500000000, -0.0012903200000000, 0.0012861400000000 ] - [ -0.0021888500000000, -0.0015862300000000, -0.0022846100000000 ] - [ -0.0004183300000000, 0.0011735100000000, 0.0005798200000000 ] - [ -0.0000330700000000, -0.0004042200000000, -0.0003483100000000 ] - [ -0.0040645500000000, 0.0016688500000000, 0.0000858900000000 ] - [ 0.0004966900000000, -0.0011429200000000, 0.0002057700000000 ] - [ 0.0026895900000000, -0.0023472500000000, -0.0001398900000000 ] - [ -0.0007622600000000, -0.0018908700000000, 0.0000992200000000 ] - [ 0.0005439500000000, -0.0006425600000000, -0.0030855400000000 ] - [ 0.0003745500000000, -0.0003095400000000, 0.0006448100000000 ] - [ 0.0023692700000000, 0.0023111200000000, -0.0026560200000000 ] - [ -0.0001742900000000, -0.0007725200000000, 0.0001013500000000 ] - [ -0.0000035300000000, -0.0021882000000000, -0.0002759800000000 ] - [ 0.0025473500000000, -0.0075857900000000, 0.0093710100000000 ] - [ -0.0000027800000000, 0.0000241300000000, -0.0000740300000000 ] - [ 0.0012148600000000, 0.0008629600000000, 0.0003234000000000 ] - [ 0.0005188900000000, -0.0008519400000000, 0.0001336000000000 ] - [ -0.0009803500000000, 0.0005323900000000, -0.0006545900000000 ] - [ 0.0033177400000000, 0.0015679500000000, 0.0009294600000000 ] - [ -0.0001246200000000, -0.0009955100000000, 0.0000192400000000 ] - [ -0.0005059200000000, 0.0017569100000000, 0.0014381100000000 ] - [ 0.0001309600000000, -0.0007941100000000, 0.0001058700000000 ] - [ 0.0000969100000000, 0.0000186300000000, -0.0000083500000000 ] - [ -0.0005204100000000, 0.0005582200000000, -0.0002763000000000 ] - [ 0.0000728700000000, 0.0007638700000000, 0.0001876100000000 ] - [ -0.0002176800000000, -0.0007652000000000, -0.0002263700000000 ]- atom: 43 displacement: [ -0.0042611724877978, 0.0000000000000000, 0.0090466794476888 ] forces: - [ 0.0001943700000000, -0.0014210700000000, 0.0001872100000000 ] - [ 0.0019322700000000, 0.0027805600000000, 0.0007073400000000 ] - [ 0.0000198300000000, 0.0002219500000000, -0.0039702800000000 ] - [ 0.0000592600000000, 0.0009335500000000, -0.0000497300000000 ] - [ 0.0000600200000000, -0.0006736900000000, 0.0003297400000000 ] - [ 0.0000232500000000, -0.0010919700000000, -0.0000170000000000 ] - [ -0.0002722700000000, 0.0010550500000000, -0.0004028700000000 ] - [ -0.0001099000000000, 0.0008521400000000, -0.0000284100000000 ] - [ -0.0065496100000000, 0.0023093400000000, 0.0048133800000000 ] - [ -0.0002951600000000, -0.0005995200000000, 0.0005881600000000 ] - [ 0.0026128800000000, 0.0024869200000000, -0.0031615700000000 ] - [ 0.0004140500000000, -0.0002594300000000, -0.0004820500000000 ] - [ -0.0034363200000000, 0.0009146600000000, 0.0062653800000000 ] - [ -0.0006808200000000, 0.0008237300000000, 0.0007022100000000 ] - [ 0.0000131400000000, -0.0005338700000000, -0.0007271900000000 ] - [ -0.0001547200000000, 0.0007651100000000, -0.0042031500000000 ] - [ 0.0003626900000000, 0.0012013400000000, 0.0040862200000000 ] - [ 0.0002673700000000, -0.0000846500000000, 0.0002463000000000 ] - [ -0.0000723300000000, 0.0003493500000000, -0.0001489200000000 ] - [ -0.0012739700000000, -0.0019783900000000, -0.0013750400000000 ] - [ 0.0019481900000000, 0.0002816300000000, 0.0003482300000000 ] - [ -0.0000001600000000, -0.0002123200000000, 0.0001783800000000 ] - [ -0.0011321700000000, 0.0015387500000000, -0.0033390000000000 ] - [ -0.0000931200000000, -0.0004403100000000, -0.0003964100000000 ] - [ 0.0011799400000000, 0.0005463200000000, 0.0010111400000000 ] - [ 0.0002105900000000, 0.0001733000000000, 0.0002036700000000 ] - [ 0.0006422800000000, -0.0000271800000000, 0.0003745300000000 ] - [ 0.0007910100000000, -0.0003723500000000, 0.0008601400000000 ] - [ -0.0003811100000000, 0.0002160800000000, -0.0003192100000000 ] - [ 0.0002385000000000, -0.0000173400000000, 0.0001155100000000 ] - [ -0.0018074200000000, -0.0008824800000000, -0.0012593200000000 ] - [ -0.0004476700000000, -0.0002545200000000, -0.0003911200000000 ] - [ -0.0009850000000000, -0.0002637500000000, -0.0009939800000000 ] - [ 0.0005567400000000, 0.0004169000000000, 0.0004312400000000 ] - [ -0.0006787000000000, 0.0003314100000000, -0.0006864000000000 ] - [ 0.0001168700000000, -0.0001332800000000, 0.0001693300000000 ] - [ 0.0567929600000000, -0.0226492300000000, 0.0997175300000000 ] - [ 0.0001208900000000, 0.0000612000000000, 0.0000119800000000 ] - [ 0.0004351900000000, -0.0001057200000000, -0.0001297600000000 ] - [ 0.0000550500000000, 0.0000471100000000, -0.0001465300000000 ] - [ -0.0026708200000000, 0.0003616000000000, 0.0046498500000000 ] - [ -0.0000111900000000, 0.0001888300000000, 0.0001964800000000 ] - [ -0.0666005300000000, 0.0218762300000000, -0.1067838900000000 ] - [ 0.0002237900000000, 0.0000484600000000, -0.0001157800000000 ] - [ 0.0026532600000000, -0.0008188300000000, 0.0009693700000000 ] - [ 0.0001961200000000, 0.0000436900000000, -0.0000060400000000 ] - [ 0.0022315600000000, 0.0009623600000000, 0.0001502500000000 ] - [ -0.0003311500000000, 0.0008676600000000, -0.0010614800000000 ] - [ -0.0001754400000000, -0.0007569600000000, -0.0012082600000000 ] - [ 0.0000237700000000, 0.0008514900000000, -0.0003003000000000 ] - [ -0.0001055000000000, 0.0000167000000000, 0.0002768400000000 ] - [ -0.0000153200000000, -0.0000800100000000, 0.0007355900000000 ] - [ 0.0000708700000000, -0.0000223400000000, 0.0000260100000000 ] - [ -0.0005428000000000, 0.0004246800000000, 0.0001672800000000 ] - [ 0.0000386200000000, -0.0002343300000000, 0.0007583800000000 ] - [ -0.0003778600000000, 0.0001825100000000, -0.0000836000000000 ] - [ 0.0012075800000000, 0.0002268700000000, 0.0010508900000000 ] - [ -0.0002961500000000, 0.0001170400000000, 0.0003684100000000 ] - [ 0.0007569400000000, -0.0003465500000000, 0.0002391500000000 ] - [ 0.0000287200000000, -0.0000213400000000, -0.0001049000000000 ] - [ -0.0005544500000000, -0.0003427600000000, -0.0004247000000000 ] - [ -0.0002639200000000, -0.0002491800000000, -0.0000280300000000 ] - [ -0.0033606100000000, 0.0007109700000000, 0.0007688800000000 ] - [ -0.0004335100000000, -0.0000530500000000, -0.0001612800000000 ] - [ 0.0015115700000000, -0.0000758200000000, 0.0000685200000000 ] - [ 0.0000720000000000, -0.0001043900000000, 0.0001215700000000 ] - [ 0.0018803500000000, 0.0004035300000000, 0.0013496600000000 ] - [ 0.0006135400000000, 0.0002584400000000, 0.0002762300000000 ] - [ 0.0243107000000000, -0.0056072400000000, -0.0113511600000000 ] - [ -0.0001945600000000, 0.0002597800000000, -0.0003168600000000 ] - [ -0.0007079000000000, -0.0004959500000000, -0.0000963200000000 ] - [ -0.0003002500000000, 0.0012516700000000, -0.0002199500000000 ] - [ 0.0003438800000000, -0.0009512500000000, 0.0026728400000000 ] - [ -0.0000804300000000, 0.0005853300000000, 0.0001043600000000 ] - [ -0.0026110800000000, -0.0024011100000000, -0.0018543200000000 ] - [ 0.0001771100000000, 0.0000495000000000, -0.0000017000000000 ] - [ -0.0026472400000000, 0.0016488200000000, -0.0008602800000000 ] - [ -0.0001334700000000, -0.0010352000000000, -0.0002056500000000 ] - [ 0.0000059300000000, 0.0004918000000000, 0.0017400300000000 ] - [ 0.0002682800000000, -0.0001262500000000, 0.0003803900000000 ] - [ -0.0064901600000000, 0.0008898700000000, 0.0050967100000000 ] - [ -0.0002132200000000, 0.0002019700000000, -0.0000501500000000 ] - [ -0.0004232200000000, 0.0014639100000000, -0.0000053600000000 ] - [ 0.0030239300000000, -0.0066370400000000, 0.0039473500000000 ] - [ 0.0001878700000000, 0.0005118100000000, 0.0001588200000000 ] - [ 0.0007048700000000, 0.0004733000000000, 0.0002666100000000 ] - [ -0.0000405000000000, -0.0001572300000000, -0.0000907300000000 ] - [ -0.0003612600000000, -0.0001426500000000, -0.0007216800000000 ] - [ -0.0010546700000000, -0.0008499100000000, -0.0003815300000000 ] - [ 0.0000326400000000, -0.0003749600000000, -0.0000279400000000 ] - [ -0.0000247400000000, 0.0001396500000000, 0.0006927300000000 ] - [ 0.0001981600000000, 0.0002249600000000, 0.0001202900000000 ] - [ 0.0003077900000000, -0.0006056400000000, 0.0002868100000000 ] - [ -0.0000658000000000, 0.0004070100000000, -0.0001987400000000 ] - [ -0.0004349000000000, 0.0000880200000000, -0.0001189100000000 ] - [ -0.0002240500000000, -0.0000438100000000, 0.0000195500000000 ]- atom: 43 displacement: [ 0.0042611724877978, 0.0000000000000000, -0.0090466794476888 ] forces: - [ -0.0001985600000000, -0.0004811700000000, -0.0001844200000000 ] - [ -0.0019165100000000, -0.0046776700000000, -0.0007189500000000 ] - [ -0.0000331500000000, 0.0016712700000000, 0.0039220300000000 ] - [ -0.0000585900000000, 0.0009665300000000, 0.0000455700000000 ] - [ -0.0000551100000000, -0.0012278600000000, -0.0003227100000000 ] - [ -0.0000246900000000, -0.0008113400000000, 0.0000216800000000 ] - [ 0.0002804800000000, 0.0008458400000000, 0.0004026500000000 ] - [ 0.0001136200000000, 0.0010516800000000, 0.0000246700000000 ] - [ 0.0063887200000000, -0.0025667800000000, -0.0049176200000000 ] - [ 0.0001305800000000, 0.0003385700000000, -0.0006762200000000 ] - [ -0.0024157100000000, -0.0021826300000000, 0.0032436000000000 ] - [ -0.0002420200000000, 0.0005124800000000, 0.0005682900000000 ] - [ 0.0035754500000000, -0.0012645000000000, -0.0062115100000000 ] - [ 0.0008517900000000, -0.0010920200000000, -0.0006131800000000 ] - [ -0.0001804700000000, 0.0007946400000000, 0.0006453500000000 ] - [ 0.0000201400000000, -0.0005153800000000, 0.0041190700000000 ] - [ -0.0004970200000000, -0.0015021400000000, -0.0042545200000000 ] - [ -0.0004385100000000, -0.0001782500000000, -0.0003384700000000 ] - [ 0.0002400400000000, -0.0001053500000000, 0.0002364800000000 ] - [ 0.0014824200000000, 0.0023354900000000, 0.0014976200000000 ] - [ -0.0017921900000000, -0.0005341700000000, -0.0002637200000000 ] - [ 0.0001684100000000, -0.0000557600000000, -0.0000927800000000 ] - [ 0.0009349300000000, -0.0013303600000000, 0.0033489900000000 ] - [ -0.0000813100000000, 0.0006982900000000, 0.0003098400000000 ] - [ -0.0009036400000000, -0.0002875300000000, -0.0006924300000000 ] - [ 0.0000677000000000, 0.0000981600000000, 0.0001520900000000 ] - [ -0.0003945300000000, -0.0002388900000000, -0.0000371300000000 ] - [ -0.0005186000000000, 0.0001013000000000, -0.0005094700000000 ] - [ 0.0001108900000000, 0.0000526900000000, -0.0000308300000000 ] - [ -0.0005126600000000, 0.0002889800000000, -0.0004680000000000 ] - [ 0.0015601100000000, 0.0006224500000000, 0.0009233900000000 ] - [ 0.0001692300000000, -0.0000170700000000, 0.0000351200000000 ] - [ 0.0012854500000000, 0.0005439500000000, 0.0013669200000000 ] - [ -0.0002567900000000, -0.0001386700000000, -0.0000627200000000 ] - [ 0.0009916200000000, -0.0006191000000000, 0.0010725500000000 ] - [ 0.0001673000000000, -0.0001400700000000, 0.0001902500000000 ] - [ -0.0591906800000000, 0.0238319600000000, -0.1033212500000000 ] - [ -0.0004040400000000, 0.0002116300000000, -0.0003707000000000 ] - [ -0.0007348100000000, -0.0001688400000000, -0.0002395600000000 ] - [ -0.0003504300000000, -0.0003246700000000, -0.0002191700000000 ] - [ 0.0028469300000000, -0.0001221500000000, -0.0044433600000000 ] - [ 0.0001535900000000, 0.0000685100000000, 0.0000820600000000 ] - [ 0.0695875300000000, -0.0228769800000000, 0.1107544500000000 ] - [ 0.0005229700000000, -0.0002095200000000, 0.0004168500000000 ] - [ -0.0028216400000000, 0.0005611600000000, -0.0012660800000000 ] - [ -0.0003386700000000, -0.0002976800000000, -0.0002729400000000 ] - [ -0.0030033200000000, -0.0011371700000000, -0.0004576000000000 ] - [ -0.0004276800000000, -0.0010263000000000, 0.0007509000000000 ] - [ 0.0003341900000000, 0.0004846300000000, 0.0014992100000000 ] - [ 0.0001268900000000, -0.0011002200000000, 0.0005838300000000 ] - [ 0.0008644600000000, 0.0001439200000000, 0.0000316600000000 ] - [ 0.0007656400000000, 0.0002518200000000, -0.0004312200000000 ] - [ -0.0002218200000000, 0.0002760600000000, -0.0003102800000000 ] - [ 0.0003954700000000, -0.0001666200000000, -0.0004472000000000 ] - [ -0.0008124300000000, 0.0004016200000000, -0.0010753100000000 ] - [ -0.0003696700000000, -0.0000189600000000, -0.0002166200000000 ] - [ -0.0010866500000000, 0.0000352900000000, -0.0007876500000000 ] - [ 0.0004306000000000, 0.0001279400000000, -0.0001058700000000 ] - [ -0.0000254600000000, 0.0001921200000000, 0.0000553400000000 ] - [ 0.0007118700000000, -0.0001409700000000, 0.0004016000000000 ] - [ 0.0004329200000000, 0.0000979100000000, 0.0001538700000000 ] - [ 0.0001331300000000, -0.0000035400000000, -0.0002443600000000 ] - [ 0.0026798400000000, -0.0008853000000000, -0.0010868500000000 ] - [ -0.0003105200000000, -0.0001073300000000, -0.0001372800000000 ] - [ -0.0014118800000000, -0.0001781500000000, 0.0002025900000000 ] - [ 0.0000670900000000, -0.0001479400000000, 0.0001560400000000 ] - [ -0.0011630900000000, -0.0002470900000000, -0.0010731600000000 ] - [ 0.0001313200000000, -0.0000950600000000, 0.0000214300000000 ] - [ -0.0245499300000000, 0.0059033700000000, 0.0107931400000000 ] - [ 0.0000560100000000, -0.0000027300000000, 0.0000405700000000 ] - [ -0.0000163800000000, 0.0006721600000000, -0.0001939500000000 ] - [ -0.0004258900000000, -0.0010802000000000, -0.0000694100000000 ] - [ -0.0003034400000000, 0.0018389600000000, -0.0026226900000000 ] - [ 0.0000804000000000, 0.0003438700000000, -0.0001018500000000 ] - [ 0.0029095100000000, 0.0021285500000000, 0.0019401900000000 ] - [ 0.0001566600000000, -0.0003054000000000, 0.0001018400000000 ] - [ 0.0026803800000000, -0.0026141500000000, 0.0008657200000000 ] - [ 0.0001358000000000, 0.0001137800000000, 0.0002041600000000 ] - [ 0.0003255400000000, -0.0002353200000000, -0.0016392500000000 ] - [ 0.0000645300000000, 0.0003853300000000, -0.0002804000000000 ] - [ 0.0060245300000000, -0.0006076600000000, -0.0051117700000000 ] - [ -0.0001215700000000, 0.0000570000000000, -0.0000508300000000 ] - [ 0.0000907900000000, -0.0017287900000000, -0.0000960200000000 ] - [ -0.0033917500000000, 0.0064329200000000, -0.0040690600000000 ] - [ -0.0001925100000000, 0.0004172500000000, -0.0001587900000000 ] - [ -0.0007273900000000, 0.0004508000000000, -0.0002711000000000 ] - [ 0.0003766100000000, -0.0000949500000000, 0.0001935100000000 ] - [ 0.0007031000000000, -0.0001199000000000, 0.0008355100000000 ] - [ 0.0010472000000000, -0.0000801600000000, 0.0003782000000000 ] - [ -0.0000331200000000, -0.0005508100000000, 0.0000256100000000 ] - [ 0.0003779100000000, 0.0000997900000000, -0.0006276900000000 ] - [ 0.0001367400000000, 0.0000348600000000, -0.0000193200000000 ] - [ -0.0006570800000000, 0.0008817700000000, -0.0003945100000000 ] - [ -0.0002674600000000, -0.0001594900000000, 0.0001006200000000 ] - [ 0.0001007100000000, -0.0003545200000000, 0.0000127100000000 ] - [ -0.0001102900000000, -0.0002120000000000, -0.0001199500000000 ]- atom: 73 displacement: [ 0.0099997632412673, 0.0000000000000000, 0.0000688121980391 ] forces: - [ 0.0001664000000000, -0.0009521000000000, 0.0002940100000000 ] - [ -0.0000609600000000, -0.0009461400000000, 0.0005337400000000 ] - [ 0.0052005100000000, 0.0010136300000000, 0.0006436400000000 ] - [ 0.0003805700000000, 0.0009486100000000, -0.0001546600000000 ] - [ -0.0004867200000000, -0.0009542000000000, -0.0011974200000000 ] - [ 0.0000268600000000, -0.0009489800000000, -0.0000984100000000 ] - [ -0.0014314700000000, 0.0009506800000000, 0.0002169700000000 ] - [ -0.0001576500000000, 0.0009514200000000, 0.0000516900000000 ] - [ 0.0007238900000000, 0.0011014500000000, -0.0030569300000000 ] - [ 0.0002016100000000, -0.0004585800000000, -0.0012287500000000 ] - [ 0.0305547500000000, 0.0046656000000000, 0.0067363100000000 ] - [ 0.0002925400000000, 0.0003037000000000, -0.0000990900000000 ] - [ -0.0010595300000000, -0.0004298000000000, 0.0013196200000000 ] - [ -0.0000976100000000, -0.0000701400000000, 0.0002404700000000 ] - [ -0.0008088800000000, -0.0015362500000000, 0.0008640700000000 ] - [ -0.0029478100000000, 0.0026890100000000, 0.0013576400000000 ] - [ -0.0011911400000000, 0.0001516300000000, 0.0012703900000000 ] - [ -0.0002623100000000, -0.0001866000000000, 0.0001609000000000 ] - [ -0.0006220200000000, 0.0018228300000000, 0.0009666600000000 ] - [ -0.0027501800000000, -0.0024364200000000, 0.0014483300000000 ] - [ 0.0009227800000000, -0.0013688500000000, -0.0029505300000000 ] - [ 0.0004013800000000, 0.0002036300000000, -0.0011375700000000 ] - [ 0.0325803700000000, -0.0050983500000000, 0.0073689900000000 ] - [ 0.0001315400000000, -0.0000288300000000, -0.0001801000000000 ] - [ 0.0094032000000000, 0.0022732200000000, 0.0043871500000000 ] - [ 0.0003757400000000, 0.0002240300000000, 0.0003340600000000 ] - [ 0.0073845900000000, -0.0028478200000000, 0.0051496900000000 ] - [ 0.0013422000000000, -0.0004759100000000, 0.0008619400000000 ] - [ -0.0052107000000000, 0.0023883400000000, -0.0035192900000000 ] - [ -0.0009390800000000, 0.0002979700000000, -0.0007191900000000 ] - [ -0.0042185400000000, -0.0010620900000000, -0.0033663300000000 ] - [ -0.0006135200000000, -0.0002385800000000, -0.0004602500000000 ] - [ -0.0049898000000000, -0.0021459700000000, -0.0031994600000000 ] - [ -0.0006646100000000, -0.0000289300000000, -0.0003663600000000 ] - [ -0.0039146300000000, 0.0007853700000000, -0.0029904600000000 ] - [ -0.0003397400000000, -0.0000296700000000, -0.0001084700000000 ] - [ 0.0092505200000000, -0.0019994800000000, 0.0040205500000000 ] - [ 0.0001054900000000, 0.0000437700000000, -0.0000167100000000 ] - [ 0.0070869200000000, 0.0025379800000000, 0.0048070400000000 ] - [ 0.0010856300000000, 0.0002134200000000, 0.0005211700000000 ] - [ 0.0023030100000000, -0.0039182700000000, -0.0088497300000000 ] - [ -0.0001280400000000, 0.0002094700000000, -0.0000805900000000 ] - [ -0.0039675100000000, 0.0003454400000000, -0.0014941400000000 ] - [ 0.0001767300000000, -0.0000453700000000, -0.0000309400000000 ] - [ 0.0032465000000000, 0.0005851600000000, 0.0018171200000000 ] - [ 0.0003254200000000, 0.0000288200000000, -0.0000422400000000 ] - [ 0.0027496300000000, 0.0011526800000000, 0.0021169900000000 ] - [ 0.0002551700000000, -0.0000817000000000, 0.0003575900000000 ] - [ -0.0049377000000000, 0.0038404100000000, 0.0007876300000000 ] - [ -0.0008411900000000, -0.0001027800000000, -0.0002167400000000 ] - [ -0.0033025200000000, 0.0027239300000000, -0.0045340100000000 ] - [ -0.0002894900000000, -0.0006905500000000, -0.0003163100000000 ] - [ 0.0039024300000000, 0.0047083300000000, 0.0037441700000000 ] - [ 0.0004678800000000, -0.0006166800000000, 0.0003820800000000 ] - [ 0.0049093400000000, -0.0032362500000000, 0.0011792200000000 ] - [ -0.0000299900000000, 0.0002022500000000, 0.0000476700000000 ] - [ 0.0040984700000000, -0.0045271600000000, 0.0040755200000000 ] - [ 0.0006181500000000, 0.0008749800000000, 0.0006673700000000 ] - [ 0.0034663600000000, -0.0013024600000000, 0.0023981400000000 ] - [ 0.0010068800000000, -0.0000818900000000, 0.0006594300000000 ] - [ -0.0051157300000000, -0.0040583700000000, 0.0004918500000000 ] - [ -0.0010032500000000, -0.0001578800000000, -0.0005079600000000 ] - [ -0.0046720400000000, -0.0005080900000000, -0.0018198500000000 ] - [ -0.0005762400000000, -0.0001161200000000, -0.0003335400000000 ] - [ 0.0033729600000000, -0.0008340000000000, 0.0020854800000000 ] - [ 0.0004773700000000, -0.0002907500000000, 0.0002420300000000 ] - [ 0.0056935500000000, 0.0034403200000000, 0.0014854900000000 ] - [ 0.0007203500000000, -0.0000438100000000, 0.0003494600000000 ] - [ 0.0021868900000000, 0.0042257600000000, -0.0092417700000000 ] - [ -0.0002837600000000, 0.0000444100000000, -0.0003671600000000 ] - [ -0.0040778600000000, -0.0025733900000000, -0.0048446100000000 ] - [ -0.0010425500000000, 0.0008379800000000, -0.0006120200000000 ] - [ -0.1020588200000000, 0.0009847400000000, -0.0186263300000000 ] - [ -0.0001962700000000, 0.0004599500000000, 0.0000004900000000 ] - [ -0.0001676400000000, -0.0009329800000000, 0.0030318300000000 ] - [ 0.0001173500000000, -0.0001117400000000, 0.0001403200000000 ] - [ -0.0003369300000000, -0.0004594000000000, -0.0005365200000000 ] - [ -0.0000042600000000, -0.0004625100000000, -0.0000887300000000 ] - [ 0.0021526700000000, 0.0011260700000000, -0.0019602300000000 ] - [ 0.0002638900000000, -0.0001063900000000, -0.0000594900000000 ] - [ 0.0057516200000000, -0.0087618900000000, 0.0044560100000000 ] - [ -0.0003440400000000, 0.0003521100000000, 0.0000637700000000 ] - [ 0.0000426700000000, -0.0000836900000000, -0.0002265500000000 ] - [ -0.0000168600000000, -0.0003034500000000, -0.0004644000000000 ] - [ 0.0009476400000000, 0.0004569100000000, -0.0000869600000000 ] - [ 0.0009466100000000, 0.0004628800000000, 0.0000441900000000 ] - [ 0.0003683600000000, -0.0001751500000000, -0.0001327800000000 ] - [ 0.0003100100000000, 0.0000417800000000, -0.0003694600000000 ] - [ 0.0003815900000000, -0.0004571700000000, 0.0005113000000000 ] - [ 0.0001738900000000, -0.0004644800000000, 0.0005057700000000 ] - [ 0.0060920400000000, 0.0091411600000000, 0.0045976500000000 ] - [ -0.0000172700000000, -0.0000942400000000, 0.0001605400000000 ] - [ 0.0018351100000000, -0.0008740900000000, -0.0020902600000000 ] - [ -0.0000699800000000, 0.0003654300000000, -0.0001608100000000 ] - [ -0.0005148400000000, 0.0006901500000000, 0.0029512200000000 ] - [ -0.0002163700000000, -0.0001510300000000, 0.0000386700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0012248600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014482600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0076656000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000961500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004747300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014141900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012486000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005837800000000, 0.0000000000000000 ] - [ 0.0009786900000000, -0.0003964500000000, 0.0026836800000000 ] - [ -0.0008332500000000, -0.0016230600000000, -0.0007552600000000 ] - [ 0.0102471200000000, 0.0132981300000000, 0.0043409200000000 ] - [ 0.0004755400000000, -0.0018809500000000, 0.0000153000000000 ] - [ 0.0010084900000000, 0.0031253600000000, -0.0006356500000000 ] - [ -0.0000125800000000, -0.0017554100000000, 0.0002970200000000 ] - [ -0.0014239100000000, -0.0010787400000000, -0.0001707900000000 ] - [ 0.0024977300000000, -0.0003700800000000, -0.0006894000000000 ] - [ -0.0010084900000000, 0.0031253600000000, 0.0006356500000000 ] - [ 0.0000125800000000, -0.0017554100000000, -0.0002970200000000 ] - [ 0.0014239100000000, -0.0010787400000000, 0.0001707900000000 ] - [ -0.0024977300000000, -0.0003700800000000, 0.0006894000000000 ] - [ -0.0009786900000000, -0.0003964500000000, -0.0026836800000000 ] - [ 0.0008332500000000, -0.0016230600000000, 0.0007552600000000 ] - [ -0.0102471200000000, 0.0132981300000000, -0.0043409200000000 ] - [ -0.0004755400000000, -0.0018809500000000, -0.0000153000000000 ] - [ 0.0012971100000000, 0.0006307800000000, 0.0011607900000000 ] - [ -0.0004170600000000, -0.0000990500000000, -0.0002162800000000 ] - [ -0.0011110100000000, 0.0020122400000000, 0.0006142900000000 ] - [ 0.0014819700000000, -0.0006206400000000, 0.0011371100000000 ] - [ -0.0007542800000000, 0.0002505600000000, -0.0006991500000000 ] - [ 0.0002902000000000, 0.0001726900000000, 0.0001343400000000 ] - [ 0.0008766300000000, -0.0002107700000000, 0.0008697700000000 ] - [ -0.0003901100000000, -0.0001775900000000, -0.0003720200000000 ] - [ 0.0007542800000000, 0.0002505600000000, 0.0006991500000000 ] - [ -0.0002902000000000, 0.0001726900000000, -0.0001343400000000 ] - [ -0.0008766300000000, -0.0002107700000000, -0.0008697700000000 ] - [ 0.0003901100000000, -0.0001775900000000, 0.0003720200000000 ] - [ -0.0012971100000000, 0.0006307800000000, -0.0011607900000000 ] - [ 0.0004170600000000, -0.0000990500000000, 0.0002162800000000 ] - [ 0.0011110100000000, 0.0020122400000000, -0.0006142900000000 ] - [ -0.0014819700000000, -0.0006206400000000, -0.0011371100000000 ] - [ -0.0022562500000000, -0.0016600900000000, 0.0011965200000000 ] - [ 0.0003610700000000, 0.0008562800000000, 0.0002731200000000 ] - [ 0.0017265100000000, -0.0007967600000000, -0.0007642100000000 ] - [ 0.0000910500000000, 0.0007875400000000, 0.0001506600000000 ] - [ -0.0010625200000000, -0.0008005000000000, -0.0007544300000000 ] - [ 0.0000691600000000, 0.0003966100000000, -0.0000777300000000 ] - [ -0.0008491800000000, -0.0004855100000000, -0.0003875400000000 ] - [ -0.0000135500000000, 0.0003585900000000, -0.0000328900000000 ] - [ 0.0003670200000000, 0.0016209400000000, 0.0025465600000000 ] - [ -0.0006506700000000, 0.0005880300000000, -0.0004139800000000 ] - [ 0.0008740200000000, 0.0019251600000000, -0.0019472200000000 ] - [ 0.0004262900000000, 0.0015172000000000, 0.0008141200000000 ] - [ 0.0003947200000000, 0.0003790100000000, 0.0000967800000000 ] - [ -0.0005579400000000, 0.0007598100000000, -0.0002849900000000 ] - [ 0.0014586100000000, -0.0019580500000000, 0.0002876100000000 ] - [ -0.0005969500000000, 0.0006142600000000, -0.0001582400000000 ] - [ -0.0003947200000000, 0.0003790100000000, -0.0000967800000000 ] - [ 0.0005579400000000, 0.0007598100000000, 0.0002849900000000 ] - [ 0.0008491800000000, -0.0004855100000000, 0.0003875400000000 ] - [ 0.0000135500000000, 0.0003585900000000, 0.0000328900000000 ] - [ -0.0003670200000000, 0.0016209400000000, -0.0025465600000000 ] - [ 0.0006506700000000, 0.0005880300000000, 0.0004139800000000 ] - [ -0.0017265100000000, -0.0007967600000000, 0.0007642100000000 ] - [ -0.0000910500000000, 0.0007875400000000, -0.0001506600000000 ] - [ 0.0010625200000000, -0.0008005000000000, 0.0007544300000000 ] - [ -0.0000691600000000, 0.0003966100000000, 0.0000777300000000 ] - [ -0.0014586100000000, -0.0019580500000000, -0.0002876100000000 ] - [ 0.0005969500000000, 0.0006142600000000, 0.0001582400000000 ] - [ 0.0022562500000000, -0.0016600900000000, -0.0011965200000000 ] - [ -0.0003610700000000, 0.0008562800000000, -0.0002731200000000 ] - [ -0.0008740200000000, 0.0019251600000000, 0.0019472200000000 ] - [ -0.0004262900000000, 0.0015172000000000, -0.0008141200000000 ] - [ 0.0000000000000000, -0.0459788200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010552800000000, 0.0000000000000000 ] - [ 0.0000021900000000, -0.0013460300000000, 0.0004220400000000 ] - [ 0.0001325500000000, 0.0004926200000000, -0.0000367900000000 ] - [ 0.0000000000000000, -0.0015590300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000184400000000, 0.0000000000000000 ] - [ 0.0005932600000000, -0.0002059200000000, -0.0003953200000000 ] - [ 0.0000831400000000, 0.0005750000000000, 0.0000760200000000 ] - [ -0.0098308900000000, 0.0050150500000000, -0.0046273700000000 ] - [ 0.0000130200000000, 0.0008624500000000, 0.0000566200000000 ] - [ 0.0000725400000000, -0.0001128000000000, 0.0001371500000000 ] - [ -0.0002820100000000, 0.0002304900000000, -0.0001560900000000 ] - [ 0.0000000000000000, 0.0004442400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004421300000000, 0.0000000000000000 ] - [ -0.0000725400000000, -0.0001128000000000, -0.0001371500000000 ] - [ 0.0002820100000000, 0.0002304900000000, 0.0001560900000000 ] - [ 0.0000000000000000, -0.0008408800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002019700000000, 0.0000000000000000 ] - [ 0.0098308900000000, 0.0050150500000000, 0.0046273700000000 ] - [ -0.0000130200000000, 0.0008624500000000, -0.0000566200000000 ] - [ -0.0005932600000000, -0.0002059200000000, 0.0003953200000000 ] - [ -0.0000831400000000, 0.0005750000000000, -0.0000760200000000 ] - [ -0.0000021900000000, -0.0013460300000000, -0.0004220400000000 ] - [ -0.0001325500000000, 0.0004926200000000, 0.0000367900000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0006796900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004508800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0047661500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019962800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014258200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004909100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006537000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0013171300000000, 0.0000000000000000 ] - [ -0.0011452800000000, 0.0001431200000000, -0.0027540300000000 ] - [ 0.0006748000000000, 0.0013533900000000, 0.0006702100000000 ] - [ -0.0101520100000000, -0.0129943300000000, -0.0042892600000000 ] - [ -0.0003036200000000, 0.0021341500000000, 0.0000725300000000 ] - [ -0.0008384100000000, -0.0033899500000000, 0.0007225200000000 ] - [ 0.0001820600000000, 0.0014911000000000, -0.0002081200000000 ] - [ 0.0012648300000000, 0.0013309400000000, 0.0000913100000000 ] - [ -0.0026537400000000, 0.0006389000000000, 0.0005935700000000 ] - [ 0.0008384100000000, -0.0033899500000000, -0.0007225200000000 ] - [ -0.0001820600000000, 0.0014911000000000, 0.0002081200000000 ] - [ -0.0012648300000000, 0.0013309400000000, -0.0000913100000000 ] - [ 0.0026537400000000, 0.0006389000000000, -0.0005935700000000 ] - [ 0.0011452800000000, 0.0001431200000000, 0.0027540300000000 ] - [ -0.0006748000000000, 0.0013533900000000, -0.0006702100000000 ] - [ 0.0101520100000000, -0.0129943300000000, 0.0042892600000000 ] - [ 0.0003036200000000, 0.0021341500000000, -0.0000725300000000 ] - [ -0.0009866300000000, -0.0003547400000000, -0.0007946600000000 ] - [ 0.0006982800000000, 0.0003708200000000, 0.0005736100000000 ] - [ 0.0014355400000000, -0.0023546800000000, -0.0002853800000000 ] - [ -0.0011896800000000, 0.0003427600000000, -0.0007709200000000 ] - [ 0.0004557700000000, 0.0000295900000000, 0.0003308700000000 ] - [ -0.0005695200000000, 0.0000990300000000, -0.0004906400000000 ] - [ -0.0011525600000000, -0.0000623400000000, -0.0012247000000000 ] - [ 0.0001082300000000, -0.0000963900000000, 0.0000138000000000 ] - [ -0.0004557700000000, 0.0000295900000000, -0.0003308700000000 ] - [ 0.0005695200000000, 0.0000990300000000, 0.0004906400000000 ] - [ 0.0011525600000000, -0.0000623400000000, 0.0012247000000000 ] - [ -0.0001082300000000, -0.0000963900000000, -0.0000138000000000 ] - [ 0.0009866300000000, -0.0003547400000000, 0.0007946600000000 ] - [ -0.0006982800000000, 0.0003708200000000, -0.0005736100000000 ] - [ -0.0014355400000000, -0.0023546800000000, 0.0002853800000000 ] - [ 0.0011896800000000, 0.0003427600000000, 0.0007709200000000 ] - [ 0.0024021100000000, 0.0018850200000000, -0.0009369300000000 ] - [ -0.0002199100000000, -0.0006000200000000, 0.0000052100000000 ] - [ -0.0009690700000000, 0.0006244800000000, 0.0010501100000000 ] - [ 0.0006540400000000, -0.0009516700000000, 0.0001488100000000 ] - [ 0.0009196500000000, 0.0005410900000000, 0.0004751800000000 ] - [ -0.0002107200000000, -0.0006501300000000, -0.0002000000000000 ] - [ 0.0000927500000000, 0.0003188900000000, 0.0000810600000000 ] - [ -0.0007317100000000, -0.0005218600000000, -0.0002665500000000 ] - [ -0.0002391900000000, -0.0018866800000000, -0.0022890700000000 ] - [ 0.0007862200000000, -0.0008422000000000, 0.0006869800000000 ] - [ -0.0001426100000000, -0.0017976100000000, 0.0022864300000000 ] - [ 0.0003178900000000, -0.0013460500000000, -0.0005070900000000 ] - [ -0.0005232600000000, -0.0000997700000000, -0.0003611100000000 ] - [ 0.0004136400000000, -0.0005042400000000, 0.0000063800000000 ] - [ -0.0022055400000000, 0.0021130600000000, -0.0005873600000000 ] - [ -0.0001504500000000, -0.0004505100000000, -0.0001422200000000 ] - [ 0.0005232600000000, -0.0000997700000000, 0.0003611100000000 ] - [ -0.0004136400000000, -0.0005042400000000, -0.0000063800000000 ] - [ -0.0000927500000000, 0.0003188900000000, -0.0000810600000000 ] - [ 0.0007317100000000, -0.0005218600000000, 0.0002665500000000 ] - [ 0.0002391900000000, -0.0018866800000000, 0.0022890700000000 ] - [ -0.0007862200000000, -0.0008422000000000, -0.0006869800000000 ] - [ 0.0009690700000000, 0.0006244800000000, -0.0010501100000000 ] - [ -0.0006540400000000, -0.0009516700000000, -0.0001488100000000 ] - [ -0.0009196500000000, 0.0005410900000000, -0.0004751800000000 ] - [ 0.0002107200000000, -0.0006501300000000, 0.0002000000000000 ] - [ 0.0022055400000000, 0.0021130600000000, 0.0005873600000000 ] - [ 0.0001504500000000, -0.0004505100000000, 0.0001422200000000 ] - [ -0.0024021100000000, 0.0018850200000000, 0.0009369300000000 ] - [ 0.0002199100000000, -0.0006000200000000, -0.0000052100000000 ] - [ 0.0001426100000000, -0.0017976100000000, -0.0022864300000000 ] - [ -0.0003178900000000, -0.0013460500000000, 0.0005070900000000 ] - [ 0.0000000000000000, 0.0460143500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001279400000000, 0.0000000000000000 ] - [ 0.0003334600000000, 0.0010814700000000, -0.0003154200000000 ] - [ 0.0002014000000000, -0.0007487100000000, 0.0001366700000000 ] - [ 0.0000000000000000, 0.0006345600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009457000000000, 0.0000000000000000 ] - [ -0.0002534600000000, 0.0004672900000000, 0.0004887900000000 ] - [ 0.0002503700000000, -0.0003185900000000, 0.0000244600000000 ] - [ 0.0093653000000000, -0.0046975600000000, 0.0044577800000000 ] - [ -0.0003492100000000, -0.0006036000000000, -0.0001591300000000 ] - [ -0.0004105000000000, -0.0001437900000000, -0.0002392100000000 ] - [ -0.0000519900000000, -0.0004915000000000, 0.0000550500000000 ] - [ 0.0000000000000000, 0.0004846700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004823600000000, 0.0000000000000000 ] - [ 0.0004105000000000, -0.0001437900000000, 0.0002392100000000 ] - [ 0.0000519900000000, -0.0004915000000000, -0.0000550500000000 ] - [ 0.0000000000000000, -0.0000896400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007226300000000, 0.0000000000000000 ] - [ -0.0093653000000000, -0.0046975600000000, -0.0044577800000000 ] - [ 0.0003492100000000, -0.0006036000000000, 0.0001591300000000 ] - [ 0.0002534600000000, 0.0004672900000000, -0.0004887900000000 ] - [ -0.0002503700000000, -0.0003185900000000, -0.0000244600000000 ] - [ -0.0003334600000000, 0.0010814700000000, 0.0003154200000000 ] - [ -0.0002014000000000, -0.0007487100000000, -0.0001366700000000 ]- atom: 73 displacement: [ -0.0042611724877978, 0.0000000000000000, 0.0090466794476888 ] forces: - [ 0.0003326600000000, -0.0009502400000000, -0.0005375600000000 ] - [ 0.0004161900000000, -0.0009572500000000, -0.0006975100000000 ] - [ -0.0015361700000000, 0.0009386100000000, 0.0030699800000000 ] - [ -0.0003340100000000, 0.0009508800000000, 0.0004634900000000 ] - [ -0.0001754700000000, -0.0009505600000000, 0.0000968300000000 ] - [ -0.0000551400000000, -0.0009514100000000, 0.0000200900000000 ] - [ 0.0002718200000000, 0.0009511500000000, -0.0000372600000000 ] - [ 0.0000639400000000, 0.0009510000000000, -0.0000153300000000 ] - [ -0.0013494400000000, 0.0005929100000000, -0.0003758800000000 ] - [ -0.0009378100000000, -0.0007495000000000, -0.0001904300000000 ] - [ -0.0062241800000000, 0.0000795400000000, 0.0043157000000000 ] - [ -0.0000447900000000, 0.0001124400000000, 0.0003594600000000 ] - [ 0.0011390700000000, 0.0002956500000000, -0.0029807400000000 ] - [ 0.0002067000000000, -0.0001484400000000, -0.0002650300000000 ] - [ 0.0007791200000000, 0.0006712000000000, -0.0001777300000000 ] - [ 0.0010972500000000, -0.0013732600000000, 0.0006966300000000 ] - [ 0.0009462100000000, -0.0005336800000000, -0.0030675800000000 ] - [ 0.0000368500000000, -0.0001156700000000, -0.0003513000000000 ] - [ 0.0009444500000000, -0.0004137600000000, -0.0000955600000000 ] - [ 0.0012625900000000, 0.0016245900000000, 0.0007593000000000 ] - [ -0.0011970500000000, -0.0008524200000000, -0.0002771100000000 ] - [ -0.0007764300000000, 0.0004861800000000, -0.0001046500000000 ] - [ -0.0065336700000000, 0.0002164200000000, 0.0042085900000000 ] - [ -0.0002129800000000, 0.0001482800000000, 0.0002726100000000 ] - [ -0.0034897600000000, -0.0000889300000000, 0.0001369500000000 ] - [ 0.0003645800000000, 0.0002247300000000, 0.0003065900000000 ] - [ 0.0006551300000000, 0.0006777800000000, 0.0014795000000000 ] - [ -0.0002141800000000, 0.0000480900000000, -0.0000200500000000 ] - [ 0.0006186800000000, -0.0002194500000000, 0.0002918800000000 ] - [ -0.0001779000000000, 0.0001674200000000, -0.0002313500000000 ] - [ 0.0006747700000000, 0.0001700800000000, 0.0005509000000000 ] - [ -0.0000521200000000, -0.0001054700000000, -0.0001079300000000 ] - [ 0.0009130000000000, 0.0004985700000000, 0.0006582100000000 ] - [ 0.0001039800000000, 0.0001052100000000, 0.0001270700000000 ] - [ 0.0009417700000000, -0.0004399800000000, 0.0008940900000000 ] - [ 0.0002287700000000, -0.0001668700000000, 0.0002496000000000 ] - [ -0.0037199700000000, 0.0003920700000000, -0.0002799800000000 ] - [ 0.0000830000000000, 0.0000483200000000, -0.0000512100000000 ] - [ 0.0003845700000000, -0.0009676800000000, 0.0011344400000000 ] - [ -0.0004940400000000, -0.0003209100000000, -0.0003763100000000 ] - [ -0.0044599700000000, 0.0027830700000000, 0.0052176900000000 ] - [ -0.0000829400000000, -0.0000022600000000, 0.0001266500000000 ] - [ -0.0000503700000000, -0.0007757500000000, 0.0024296000000000 ] - [ 0.0002604800000000, 0.0002223000000000, 0.0002383300000000 ] - [ -0.0009695000000000, -0.0002844600000000, -0.0002713400000000 ] - [ -0.0002170000000000, -0.0001406500000000, -0.0000138800000000 ] - [ -0.0007754000000000, -0.0003104100000000, -0.0004076400000000 ] - [ -0.0003521300000000, -0.0001474400000000, -0.0000706000000000 ] - [ 0.0008070300000000, 0.0028062700000000, 0.0012105400000000 ] - [ 0.0003210100000000, -0.0003171800000000, 0.0002030700000000 ] - [ 0.0002431200000000, -0.0011801900000000, 0.0004790900000000 ] - [ 0.0005406600000000, 0.0004984200000000, 0.0000855100000000 ] - [ -0.0006180200000000, -0.0010057400000000, -0.0008012100000000 ] - [ 0.0000861000000000, 0.0001335200000000, -0.0003399000000000 ] - [ -0.0012928200000000, 0.0006485900000000, -0.0004696700000000 ] - [ -0.0004316900000000, 0.0000106400000000, -0.0002194300000000 ] - [ -0.0004867300000000, 0.0012746500000000, -0.0005364600000000 ] - [ 0.0002255700000000, 0.0001199800000000, -0.0000616400000000 ] - [ -0.0000182300000000, 0.0001442600000000, -0.0001022300000000 ] - [ 0.0003957400000000, -0.0000147300000000, 0.0002303300000000 ] - [ 0.0006774500000000, -0.0030993600000000, 0.0009420600000000 ] - [ 0.0001799600000000, 0.0000627600000000, -0.0000766100000000 ] - [ -0.0008110300000000, 0.0006301000000000, 0.0021564800000000 ] - [ -0.0004858900000000, -0.0003850300000000, -0.0000617800000000 ] - [ -0.0008118500000000, 0.0000286700000000, 0.0000148300000000 ] - [ -0.0000753500000000, -0.0001132100000000, 0.0002645700000000 ] - [ -0.0005696300000000, -0.0005025800000000, -0.0001765300000000 ] - [ 0.0003143700000000, 0.0001527100000000, 0.0000804100000000 ] - [ -0.0044767400000000, -0.0024792400000000, 0.0048694000000000 ] - [ -0.0002238800000000, 0.0002578900000000, -0.0001509500000000 ] - [ -0.0004927000000000, 0.0013320800000000, 0.0001873500000000 ] - [ -0.0002071600000000, -0.0003365100000000, -0.0002106300000000 ] - [ 0.0267868200000000, 0.0004470700000000, -0.0221162800000000 ] - [ 0.0000833200000000, 0.0004636400000000, -0.0000817700000000 ] - [ 0.0007344100000000, 0.0000777900000000, -0.0003035000000000 ] - [ 0.0002242200000000, -0.0000438800000000, -0.0000130200000000 ] - [ -0.0003460100000000, -0.0004664200000000, 0.0008098600000000 ] - [ -0.0000777900000000, -0.0004622900000000, 0.0000942100000000 ] - [ -0.0002045300000000, 0.0000595100000000, 0.0000505100000000 ] - [ 0.0001040600000000, 0.0002470900000000, 0.0001187700000000 ] - [ 0.0012905300000000, 0.0001425200000000, -0.0019933300000000 ] - [ -0.0000474900000000, 0.0000824200000000, -0.0003683000000000 ] - [ -0.0004275700000000, -0.0000203700000000, 0.0004377800000000 ] - [ -0.0003369900000000, -0.0001269200000000, 0.0004340100000000 ] - [ -0.0003645800000000, 0.0004639400000000, -0.0000155700000000 ] - [ -0.0004833400000000, 0.0004631700000000, -0.0000714900000000 ] - [ -0.0000918800000000, -0.0002387800000000, 0.0005398400000000 ] - [ 0.0000029800000000, -0.0001235700000000, 0.0005366400000000 ] - [ 0.0003008700000000, -0.0004641900000000, 0.0000613800000000 ] - [ 0.0003848500000000, -0.0004625200000000, -0.0000067300000000 ] - [ 0.0015764000000000, 0.0000695000000000, -0.0019154900000000 ] - [ 0.0002882900000000, 0.0001756200000000, -0.0002667900000000 ] - [ -0.0005404800000000, 0.0001976100000000, -0.0000390900000000 ] - [ -0.0002305100000000, 0.0000117800000000, 0.0000184000000000 ] - [ 0.0004021200000000, -0.0003366700000000, -0.0004131100000000 ] - [ -0.0001101000000000, -0.0002128600000000, -0.0001137600000000 ]- atom: 75 displacement: [ 0.0099997632412673, 0.0000000000000000, 0.0000688121980391 ] forces: - [ -0.0003288400000000, -0.0004717200000000, 0.0001352500000000 ] - [ -0.0003153600000000, -0.0016529300000000, 0.0003309000000000 ] - [ 0.0000172000000000, 0.0005865200000000, -0.0004619800000000 ] - [ 0.0001573900000000, 0.0012847300000000, -0.0002201600000000 ] - [ 0.0063712800000000, -0.0011691300000000, 0.0012383000000000 ] - [ 0.0000589200000000, -0.0009248500000000, -0.0000400600000000 ] - [ -0.0001568200000000, 0.0005930700000000, 0.0004520600000000 ] - [ -0.0000327600000000, 0.0010200300000000, 0.0000518700000000 ] - [ 0.0093281200000000, 0.0036404500000000, 0.0004605700000000 ] - [ 0.0019799700000000, 0.0001180300000000, 0.0002328300000000 ] - [ 0.0073021300000000, -0.0018838300000000, 0.0049045500000000 ] - [ 0.0004823500000000, 0.0002421000000000, 0.0001016600000000 ] - [ 0.0101323800000000, -0.0014088900000000, -0.0008812000000000 ] - [ 0.0003301000000000, -0.0002085000000000, 0.0003077400000000 ] - [ 0.0002503000000000, 0.0003861400000000, 0.0012532400000000 ] - [ 0.0010616500000000, 0.0007924300000000, 0.0015998900000000 ] - [ -0.0039256700000000, -0.0003266000000000, 0.0001227100000000 ] - [ -0.0005809800000000, -0.0000150000000000, -0.0000400400000000 ] - [ -0.0011876300000000, 0.0004259300000000, -0.0004490800000000 ] - [ -0.0017461300000000, -0.0004900000000000, -0.0002407800000000 ] - [ -0.0031123800000000, 0.0012204500000000, -0.0016700000000000 ] - [ -0.0006764300000000, -0.0006428300000000, -0.0004831400000000 ] - [ -0.0010239800000000, 0.0001935200000000, -0.0027486800000000 ] - [ -0.0002814400000000, 0.0002318700000000, -0.0003664300000000 ] - [ -0.0009265800000000, -0.0000357800000000, -0.0005822100000000 ] - [ 0.0001607000000000, 0.0001636200000000, 0.0001960200000000 ] - [ -0.0030120300000000, -0.0007305200000000, -0.0019064300000000 ] - [ 0.0005207600000000, -0.0003843100000000, 0.0003719400000000 ] - [ 0.0001735000000000, -0.0001200600000000, 0.0001520000000000 ] - [ 0.0000556200000000, 0.0002944100000000, 0.0000976600000000 ] - [ 0.0024238700000000, 0.0010114200000000, 0.0007493600000000 ] - [ -0.0001159400000000, -0.0001801400000000, -0.0001774600000000 ] - [ -0.0027437400000000, -0.0005764100000000, -0.0013658500000000 ] - [ 0.0008637900000000, 0.0006702900000000, 0.0004248700000000 ] - [ -0.0059688300000000, 0.0018400800000000, -0.0042093000000000 ] - [ 0.0000884300000000, -0.0001629000000000, 0.0001600700000000 ] - [ -0.0059956400000000, 0.0039835000000000, -0.0056097800000000 ] - [ -0.0004952500000000, 0.0003147300000000, -0.0003620800000000 ] - [ -0.0000854600000000, -0.0000303400000000, -0.0001984300000000 ] - [ -0.0005689000000000, -0.0003521000000000, -0.0004284700000000 ] - [ 0.0013423300000000, 0.0013083800000000, -0.0008204900000000 ] - [ 0.0000643600000000, 0.0001294700000000, 0.0000904700000000 ] - [ 0.0117375900000000, 0.0041863300000000, 0.0023991400000000 ] - [ 0.0004408500000000, -0.0004151000000000, 0.0001934800000000 ] - [ -0.0026892800000000, 0.0012074700000000, -0.0031928000000000 ] - [ -0.0001407900000000, -0.0000676900000000, -0.0002161500000000 ] - [ -0.0020590200000000, 0.0027333700000000, 0.0026463000000000 ] - [ -0.0010917900000000, 0.0000753800000000, -0.0007686000000000 ] - [ 0.0037378300000000, -0.0066099500000000, 0.0034988900000000 ] - [ -0.0001627900000000, -0.0000762300000000, 0.0000511000000000 ] - [ 0.0002743400000000, 0.0004415800000000, -0.0000652000000000 ] - [ 0.0004605700000000, 0.0002917700000000, 0.0003050000000000 ] - [ -0.0000687700000000, 0.0015096200000000, -0.0009818000000000 ] - [ -0.0005492200000000, -0.0001828100000000, -0.0002292600000000 ] - [ 0.0058571300000000, -0.0024240900000000, -0.0040520000000000 ] - [ -0.0003834000000000, 0.0000861900000000, -0.0002051800000000 ] - [ 0.0015745000000000, 0.0002246800000000, 0.0011380100000000 ] - [ -0.0004104400000000, -0.0003996100000000, 0.0003251300000000 ] - [ 0.0007610300000000, 0.0010688900000000, -0.0002573800000000 ] - [ 0.0003694600000000, -0.0004318100000000, -0.0000814700000000 ] - [ 0.0000616600000000, -0.0002766500000000, 0.0000545000000000 ] - [ 0.0002975400000000, -0.0003380400000000, 0.0001261100000000 ] - [ 0.0009590200000000, 0.0001638200000000, 0.0001793500000000 ] - [ -0.0002632800000000, -0.0001335200000000, -0.0001605200000000 ] - [ 0.0038219500000000, -0.0008846000000000, 0.0019424100000000 ] - [ 0.0002107700000000, -0.0000403300000000, 0.0000723200000000 ] - [ -0.0009600300000000, -0.0005838300000000, -0.0006935400000000 ] - [ 0.0003841900000000, 0.0000451000000000, 0.0001908200000000 ] - [ 0.0047115100000000, -0.0017463100000000, 0.0032555200000000 ] - [ 0.0002338300000000, -0.0000302900000000, -0.0000444300000000 ] - [ 0.0022008800000000, -0.0001945300000000, 0.0015998300000000 ] - [ -0.0004243800000000, 0.0004414200000000, -0.0000632300000000 ] - [ -0.0003319300000000, 0.0003004800000000, 0.0004718000000000 ] - [ -0.0000501000000000, 0.0004275900000000, 0.0000405100000000 ] - [ -0.0465188400000000, 0.0037707000000000, -0.0033974500000000 ] - [ 0.0000418400000000, -0.0001670700000000, 0.0000498300000000 ] - [ 0.0019826100000000, -0.0008854600000000, 0.0005200100000000 ] - [ 0.0000955700000000, -0.0003799600000000, -0.0000245600000000 ] - [ -0.0007377500000000, -0.0004483900000000, -0.0019365800000000 ] - [ 0.0001297100000000, 0.0000561100000000, -0.0000795900000000 ] - [ -0.0021284000000000, 0.0013796900000000, 0.0015738100000000 ] - [ -0.0004550700000000, 0.0000723400000000, -0.0000779200000000 ] - [ -0.0004113600000000, -0.0014500800000000, -0.0004077000000000 ] - [ -0.0004142500000000, 0.0001734000000000, -0.0003716300000000 ] - [ 0.0001434100000000, 0.0005781300000000, -0.0001110000000000 ] - [ 0.0002062500000000, 0.0002212500000000, -0.0001838800000000 ] - [ 0.0007027700000000, -0.0002213300000000, 0.0000240400000000 ] - [ 0.0007028000000000, -0.0001064000000000, -0.0000067000000000 ] - [ 0.0058952900000000, -0.0100249000000000, 0.0043255800000000 ] - [ -0.0001804400000000, -0.0002817600000000, 0.0000447300000000 ] - [ 0.0003043000000000, 0.0004373800000000, 0.0007055600000000 ] - [ 0.0002992200000000, 0.0000119100000000, 0.0003764600000000 ] - [ 0.0005654400000000, 0.0000295300000000, 0.0000002700000000 ] - [ -0.0000279200000000, 0.0001614100000000, -0.0000399500000000 ] - [ 0.0015296600000000, 0.0001309700000000, 0.0013152800000000 ] - [ -0.0001186400000000, -0.0001100900000000, 0.0000508100000000 ]- atom: 75 displacement: [ -0.0099997632412673, 0.0000000000000000, -0.0000688121980391 ] forces: - [ 0.0003249500000000, -0.0014267100000000, -0.0001295800000000 ] - [ 0.0003143700000000, -0.0002553800000000, -0.0003219900000000 ] - [ -0.0000056400000000, 0.0013152700000000, 0.0004609500000000 ] - [ -0.0001543500000000, 0.0006189400000000, 0.0002144300000000 ] - [ -0.0070934600000000, -0.0008317200000000, -0.0016497100000000 ] - [ -0.0000609700000000, -0.0009762000000000, 0.0000453900000000 ] - [ 0.0001615900000000, 0.0013098900000000, -0.0004585500000000 ] - [ 0.0000340600000000, 0.0008828200000000, -0.0000561100000000 ] - [ -0.0095077500000000, -0.0038654300000000, -0.0005627200000000 ] - [ -0.0021411000000000, -0.0003780000000000, -0.0003161200000000 ] - [ -0.0071872000000000, 0.0021354900000000, -0.0048647500000000 ] - [ -0.0003167800000000, 0.0000254000000000, -0.0000130600000000 ] - [ -0.0094643300000000, 0.0009196200000000, 0.0005664100000000 ] - [ -0.0001606400000000, -0.0000450700000000, -0.0002229900000000 ] - [ -0.0004217100000000, -0.0001190500000000, -0.0013354600000000 ] - [ -0.0012423100000000, -0.0005333600000000, -0.0016820800000000 ] - [ 0.0037565900000000, 0.0000723900000000, -0.0002013600000000 ] - [ 0.0004127900000000, -0.0002450800000000, -0.0000443100000000 ] - [ 0.0013532600000000, -0.0001604700000000, 0.0005313700000000 ] - [ 0.0019128400000000, 0.0007386400000000, 0.0003167800000000 ] - [ 0.0032880300000000, -0.0014961700000000, 0.0017646200000000 ] - [ 0.0008446600000000, 0.0003851000000000, 0.0005760300000000 ] - [ 0.0008613500000000, 0.0000702900000000, 0.0026579400000000 ] - [ 0.0001157800000000, 0.0000326800000000, 0.0002808400000000 ] - [ 0.0012190900000000, 0.0003110800000000, 0.0009471600000000 ] - [ 0.0001207200000000, 0.0001087800000000, 0.0001627600000000 ] - [ 0.0032728100000000, 0.0004515300000000, 0.0022570000000000 ] - [ -0.0002216200000000, 0.0000999500000000, -0.0000041200000000 ] - [ -0.0004844300000000, 0.0004021300000000, -0.0005262000000000 ] - [ -0.0003473400000000, -0.0000203100000000, -0.0004631800000000 ] - [ -0.0027479100000000, -0.0012949300000000, -0.0011300600000000 ] - [ -0.0001642000000000, -0.0000925000000000, -0.0001787900000000 ] - [ 0.0030015900000000, 0.0008514300000000, 0.0017200600000000 ] - [ -0.0005966600000000, -0.0004055500000000, -0.0000734900000000 ] - [ 0.0062679800000000, -0.0021168900000000, 0.0045932400000000 ] - [ 0.0001916200000000, -0.0001091800000000, 0.0001972700000000 ] - [ 0.0056796500000000, -0.0036684900000000, 0.0052116700000000 ] - [ 0.0002128800000000, -0.0000413600000000, 0.0000046200000000 ] - [ -0.0001759000000000, -0.0002316700000000, -0.0001457400000000 ] - [ 0.0002954300000000, 0.0000813300000000, 0.0000762400000000 ] - [ -0.0011976400000000, -0.0010556600000000, 0.0010707800000000 ] - [ 0.0000768100000000, 0.0001236100000000, 0.0001879300000000 ] - [ -0.0108034800000000, -0.0042386700000000, -0.0020869900000000 ] - [ 0.0003061700000000, 0.0002490900000000, 0.0001077000000000 ] - [ 0.0025352500000000, -0.0014622700000000, 0.0029672700000000 ] - [ -0.0000006900000000, -0.0001890600000000, -0.0000610200000000 ] - [ 0.0013246900000000, -0.0028613600000000, -0.0029123700000000 ] - [ 0.0003582700000000, -0.0002440700000000, 0.0004816300000000 ] - [ -0.0035765600000000, 0.0062708900000000, -0.0031867900000000 ] - [ 0.0002818600000000, -0.0001900600000000, 0.0002106200000000 ] - [ 0.0004560500000000, -0.0002602300000000, 0.0003474900000000 ] - [ 0.0002829300000000, -0.0001336300000000, -0.0000094400000000 ] - [ -0.0000522300000000, -0.0012518800000000, 0.0007143100000000 ] - [ 0.0004193600000000, 0.0004303100000000, -0.0000478300000000 ] - [ -0.0066416000000000, 0.0026141000000000, 0.0038154800000000 ] - [ -0.0003614300000000, 0.0000744900000000, -0.0000936900000000 ] - [ -0.0014182700000000, 0.0000298000000000, -0.0008532200000000 ] - [ 0.0005607000000000, 0.0006614700000000, -0.0000422700000000 ] - [ -0.0000054700000000, -0.0012503700000000, 0.0005694300000000 ] - [ 0.0003850800000000, 0.0002696500000000, 0.0003885800000000 ] - [ -0.0002145900000000, 0.0000140200000000, -0.0003413600000000 ] - [ -0.0004436900000000, 0.0000832700000000, -0.0004075200000000 ] - [ -0.0017108300000000, -0.0003270000000000, -0.0004853900000000 ] - [ -0.0004842600000000, -0.0000299900000000, -0.0001401600000000 ] - [ -0.0036857400000000, 0.0006318500000000, -0.0016683600000000 ] - [ -0.0000685700000000, -0.0002164500000000, 0.0002070400000000 ] - [ 0.0017275400000000, 0.0007523700000000, 0.0010069000000000 ] - [ 0.0003620900000000, 0.0001167700000000, 0.0001106400000000 ] - [ -0.0048204200000000, 0.0019813500000000, -0.0035006700000000 ] - [ -0.0003740200000000, 0.0002834200000000, -0.0002323300000000 ] - [ -0.0029359800000000, 0.0003578800000000, -0.0018917800000000 ] - [ -0.0003347900000000, -0.0002710700000000, -0.0002418100000000 ] - [ 0.0003169400000000, 0.0006267500000000, -0.0004739100000000 ] - [ 0.0000490300000000, 0.0004977900000000, -0.0000385300000000 ] - [ 0.0470834600000000, -0.0038824200000000, 0.0043125700000000 ] - [ 0.0002932800000000, -0.0000926300000000, 0.0000518300000000 ] - [ -0.0019688900000000, -0.0000450500000000, -0.0005178300000000 ] - [ -0.0000962500000000, -0.0005469400000000, 0.0000232500000000 ] - [ 0.0010723800000000, 0.0006997100000000, 0.0020086100000000 ] - [ 0.0002053200000000, 0.0002004200000000, 0.0001813200000000 ] - [ 0.0017710300000000, -0.0011605500000000, -0.0017297000000000 ] - [ 0.0001207100000000, 0.0001832700000000, -0.0000212500000000 ] - [ 0.0000749300000000, 0.0011782700000000, 0.0003079700000000 ] - [ 0.0000725400000000, -0.0004299100000000, 0.0002742000000000 ] - [ -0.0001445900000000, 0.0003467700000000, 0.0001146800000000 ] - [ -0.0002038800000000, 0.0007072000000000, 0.0001891700000000 ] - [ -0.0003672100000000, -0.0000391100000000, 0.0000772000000000 ] - [ -0.0003676300000000, -0.0001481000000000, 0.0001080200000000 ] - [ -0.0059504600000000, 0.0092333500000000, -0.0043943600000000 ] - [ 0.0001810300000000, -0.0006458200000000, -0.0000467800000000 ] - [ 0.0000294400000000, -0.0001777300000000, -0.0006045500000000 ] - [ 0.0000359500000000, 0.0002443400000000, -0.0002740600000000 ] - [ -0.0008985700000000, 0.0002261700000000, -0.0000974400000000 ] - [ -0.0003072500000000, 0.0000966000000000, -0.0000600500000000 ] - [ -0.0018795700000000, -0.0003858000000000, -0.0014263400000000 ] - [ -0.0002160500000000, -0.0001484200000000, -0.0001512400000000 ]- atom: 75 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002616100000000, -0.0013924100000000, -0.0001202300000000 ] - [ -0.0004626400000000, -0.0008294800000000, 0.0001814200000000 ] - [ -0.0005170100000000, 0.0015509800000000, -0.0006751500000000 ] - [ -0.0000663500000000, 0.0001843900000000, 0.0001570300000000 ] - [ 0.0002866600000000, 0.0036236000000000, -0.0002862300000000 ] - [ 0.0000646300000000, -0.0019316600000000, -0.0000371000000000 ] - [ -0.0002585400000000, 0.0020199400000000, -0.0001646200000000 ] - [ 0.0000246700000000, 0.0002994800000000, 0.0000655300000000 ] - [ 0.0009187800000000, 0.0162658300000000, -0.0020877800000000 ] - [ 0.0004227400000000, -0.0044397700000000, -0.0002629700000000 ] - [ -0.0007567000000000, 0.0104429300000000, -0.0024559100000000 ] - [ 0.0003942300000000, -0.0024575500000000, -0.0005673700000000 ] - [ -0.0000834600000000, 0.0096160000000000, -0.0000313200000000 ] - [ -0.0005467300000000, -0.0030400400000000, 0.0005725500000000 ] - [ 0.0000506600000000, -0.0019203500000000, 0.0006085300000000 ] - [ -0.0000738500000000, 0.0007148700000000, -0.0008003300000000 ] - [ -0.0004509100000000, 0.0022510500000000, 0.0007056900000000 ] - [ 0.0002790300000000, -0.0019360100000000, -0.0001256100000000 ] - [ 0.0006177200000000, -0.0015076200000000, -0.0007530600000000 ] - [ -0.0001054500000000, 0.0003254500000000, 0.0005614300000000 ] - [ 0.0032848500000000, 0.0007114700000000, 0.0006124600000000 ] - [ -0.0009497500000000, -0.0021560600000000, 0.0003061900000000 ] - [ 0.0009213000000000, 0.0038555800000000, -0.0004597500000000 ] - [ -0.0001945200000000, -0.0023008500000000, 0.0000214500000000 ] - [ 0.0021789900000000, 0.0003760000000000, 0.0015874600000000 ] - [ -0.0001980100000000, 0.0000646600000000, -0.0001064500000000 ] - [ 0.0032177100000000, 0.0005742200000000, 0.0026381700000000 ] - [ -0.0020886500000000, 0.0013062300000000, -0.0010566300000000 ] - [ -0.0032913100000000, 0.0013575200000000, -0.0020526300000000 ] - [ 0.0016904600000000, -0.0004626000000000, 0.0010768900000000 ] - [ 0.0042083700000000, 0.0013342300000000, 0.0019158800000000 ] - [ -0.0007093000000000, -0.0003609100000000, -0.0005995700000000 ] - [ -0.0062852200000000, -0.0004360100000000, -0.0026274500000000 ] - [ 0.0020862800000000, 0.0011556600000000, 0.0012683500000000 ] - [ 0.0002872100000000, -0.0002435500000000, 0.0002183000000000 ] - [ 0.0005428600000000, -0.0003267200000000, 0.0004971700000000 ] - [ -0.0025237400000000, 0.0015737500000000, -0.0026936800000000 ] - [ 0.0003109400000000, -0.0000513900000000, 0.0001625100000000 ] - [ 0.0009241000000000, 0.0002086500000000, 0.0005359200000000 ] - [ -0.0005900800000000, -0.0001353600000000, -0.0004988000000000 ] - [ -0.0009485600000000, -0.0030944700000000, -0.0009123100000000 ] - [ 0.0002403900000000, 0.0010022500000000, 0.0001852600000000 ] - [ 0.0066393600000000, -0.0018994800000000, 0.0005939200000000 ] - [ -0.0000570500000000, 0.0009378500000000, 0.0001438400000000 ] - [ -0.0000157600000000, -0.0016901400000000, -0.0068347600000000 ] - [ 0.0001178700000000, 0.0010086800000000, 0.0000526200000000 ] - [ 0.0024693000000000, 0.0073862200000000, 0.0083591400000000 ] - [ -0.0022108100000000, 0.0019822300000000, -0.0027949700000000 ] - [ -0.0068933100000000, 0.0058217300000000, -0.0029752400000000 ] - [ 0.0030901800000000, 0.0022378400000000, 0.0026655300000000 ] - [ -0.0003032700000000, 0.0008574500000000, -0.0005750700000000 ] - [ 0.0006240600000000, 0.0005184600000000, 0.0005522200000000 ] - [ 0.0027209800000000, 0.0023254400000000, -0.0006429400000000 ] - [ -0.0018432900000000, 0.0018516700000000, 0.0006624700000000 ] - [ -0.0006362100000000, -0.0021252500000000, 0.0005337500000000 ] - [ -0.0006998100000000, 0.0009861600000000, -0.0002228400000000 ] - [ 0.0045491600000000, 0.0006907800000000, 0.0025765600000000 ] - [ -0.0014350100000000, -0.0000320700000000, -0.0008453700000000 ] - [ 0.0020382400000000, -0.0007398000000000, 0.0009183700000000 ] - [ -0.0010448700000000, 0.0006485500000000, -0.0005532000000000 ] - [ -0.0005676100000000, -0.0007171100000000, -0.0006933900000000 ] - [ 0.0001091100000000, 0.0003689900000000, 0.0000865000000000 ] - [ -0.0018097200000000, -0.0009819000000000, -0.0010704500000000 ] - [ -0.0000219200000000, 0.0005590000000000, -0.0000775500000000 ] - [ -0.0000125100000000, -0.0008210300000000, 0.0000538700000000 ] - [ -0.0001709700000000, 0.0007195900000000, 0.0000603900000000 ] - [ -0.0023132200000000, -0.0015594700000000, -0.0011378300000000 ] - [ 0.0007923900000000, 0.0010088300000000, 0.0002418000000000 ] - [ 0.0019453200000000, -0.0015957000000000, 0.0014699000000000 ] - [ -0.0003267600000000, 0.0010465700000000, -0.0002805800000000 ] - [ -0.0036200400000000, 0.0002116000000000, -0.0024995900000000 ] - [ 0.0011777200000000, -0.0003609500000000, 0.0008959000000000 ] - [ -0.0008153600000000, -0.0007523100000000, -0.0001539100000000 ] - [ 0.0000184800000000, 0.0010869200000000, 0.0001044100000000 ] - [ 0.0037575700000000, -0.0611055400000000, 0.0041305500000000 ] - [ 0.0001298100000000, 0.0010289000000000, 0.0000064000000000 ] - [ -0.0010030700000000, -0.0007983500000000, -0.0003974000000000 ] - [ 0.0002385700000000, -0.0000149300000000, -0.0000198100000000 ] - [ 0.0007445100000000, 0.0000115800000000, 0.0002717100000000 ] - [ 0.0002397700000000, 0.0006632400000000, 0.0000407800000000 ] - [ 0.0010567700000000, 0.0020122300000000, 0.0083574800000000 ] - [ -0.0002210800000000, 0.0010723700000000, -0.0003344200000000 ] - [ -0.0004691600000000, 0.0003993200000000, 0.0001866100000000 ] - [ 0.0011654700000000, 0.0003940900000000, -0.0010886200000000 ] - [ 0.0001716300000000, 0.0008266800000000, 0.0000844300000000 ] - [ -0.0000451400000000, 0.0004757200000000, -0.0001408100000000 ] - [ 0.0001872100000000, -0.0000615600000000, 0.0001658200000000 ] - [ 0.0000775900000000, -0.0000662100000000, -0.0001115300000000 ] - [ -0.0089947400000000, 0.0044087100000000, -0.0041970800000000 ] - [ 0.0002227800000000, 0.0002724800000000, 0.0000525500000000 ] - [ -0.0001406300000000, -0.0006591300000000, 0.0000561600000000 ] - [ 0.0002833100000000, 0.0010302200000000, 0.0000698800000000 ] - [ -0.0002663800000000, -0.0006633100000000, 0.0000251300000000 ] - [ -0.0001334000000000, 0.0006975800000000, -0.0001774000000000 ] - [ -0.0004218600000000, -0.0014007600000000, -0.0001159700000000 ] - [ -0.0001876500000000, 0.0007053800000000, 0.0000188200000000 ]- atom: 75 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002633500000000, -0.0005154100000000, 0.0001267200000000 ] - [ 0.0004552300000000, -0.0010651200000000, -0.0001774800000000 ] - [ 0.0005173700000000, 0.0003606100000000, 0.0006692600000000 ] - [ 0.0000684600000000, 0.0017110600000000, -0.0001623700000000 ] - [ -0.0003189000000000, -0.0055087000000000, 0.0002774300000000 ] - [ -0.0000647000000000, 0.0000233000000000, 0.0000411800000000 ] - [ 0.0002562400000000, -0.0001218700000000, 0.0001604800000000 ] - [ -0.0000229900000000, 0.0016006300000000, -0.0000683100000000 ] - [ -0.0008147900000000, -0.0150159200000000, 0.0018216700000000 ] - [ -0.0005910900000000, 0.0041616900000000, 0.0001818800000000 ] - [ 0.0009475600000000, -0.0102201400000000, 0.0027149400000000 ] - [ -0.0002205400000000, 0.0027037900000000, 0.0006423300000000 ] - [ 0.0003938300000000, -0.0099303900000000, 0.0000102100000000 ] - [ 0.0007048400000000, 0.0027490300000000, -0.0004760000000000 ] - [ -0.0002245600000000, 0.0021634700000000, -0.0006986400000000 ] - [ -0.0000831200000000, -0.0004198500000000, 0.0007208200000000 ] - [ 0.0002802300000000, -0.0025165300000000, -0.0007887600000000 ] - [ -0.0004464000000000, 0.0016651700000000, 0.0000406200000000 ] - [ -0.0004472200000000, 0.0017571400000000, 0.0008386700000000 ] - [ 0.0002604800000000, -0.0000359900000000, -0.0004664500000000 ] - [ -0.0030993700000000, -0.0009487400000000, -0.0005343900000000 ] - [ 0.0011186400000000, 0.0018766600000000, -0.0002196000000000 ] - [ -0.0010860800000000, -0.0035884600000000, 0.0003725800000000 ] - [ 0.0000256200000000, 0.0025481200000000, -0.0001077400000000 ] - [ -0.0018938600000000, -0.0001023900000000, -0.0012262500000000 ] - [ 0.0004703200000000, 0.0002047500000000, 0.0004583200000000 ] - [ -0.0029004900000000, -0.0008653500000000, -0.0022636100000000 ] - [ 0.0023258600000000, -0.0015535400000000, 0.0013891900000000 ] - [ 0.0030301400000000, -0.0011064100000000, 0.0017196700000000 ] - [ -0.0019456400000000, 0.0007276000000000, -0.0014157200000000 ] - [ -0.0044924400000000, -0.0016122000000000, -0.0022808400000000 ] - [ 0.0004287100000000, 0.0000885700000000, 0.0002426300000000 ] - [ 0.0065552300000000, 0.0006967100000000, 0.0029581000000000 ] - [ -0.0017720900000000, -0.0008657300000000, -0.0008908500000000 ] - [ -0.0000582200000000, -0.0000136300000000, 0.0001023200000000 ] - [ -0.0002604800000000, 0.0000539700000000, -0.0001381800000000 ] - [ 0.0022603200000000, -0.0013146300000000, 0.0023460400000000 ] - [ -0.0005874900000000, 0.0003216500000000, -0.0005160400000000 ] - [ -0.0011835400000000, -0.0004693400000000, -0.0008789000000000 ] - [ 0.0003100900000000, -0.0001363700000000, 0.0001424700000000 ] - [ 0.0010893000000000, 0.0033407800000000, 0.0011946700000000 ] - [ -0.0000908400000000, -0.0007395100000000, 0.0000973200000000 ] - [ -0.0058792000000000, 0.0016916300000000, -0.0002954300000000 ] - [ 0.0008050000000000, -0.0010937400000000, 0.0001575800000000 ] - [ -0.0001274200000000, 0.0013847900000000, 0.0065389900000000 ] - [ -0.0002631600000000, -0.0012572100000000, -0.0003339200000000 ] - [ -0.0032188400000000, -0.0076093500000000, -0.0087680600000000 ] - [ 0.0014247700000000, -0.0021183900000000, 0.0024466800000000 ] - [ 0.0071203100000000, -0.0061357200000000, 0.0032915000000000 ] - [ -0.0028899600000000, -0.0024581100000000, -0.0023348400000000 ] - [ 0.0010365600000000, -0.0006716700000000, 0.0008597000000000 ] - [ 0.0001239500000000, -0.0003577300000000, -0.0002487300000000 ] - [ -0.0028951600000000, -0.0020879500000000, 0.0003800300000000 ] - [ 0.0016708200000000, -0.0015837400000000, -0.0009298500000000 ] - [ -0.0000653400000000, 0.0022549100000000, -0.0008521700000000 ] - [ -0.0000521800000000, -0.0008185600000000, -0.0000781500000000 ] - [ -0.0044099900000000, -0.0004295600000000, -0.0022900800000000 ] - [ 0.0015532000000000, 0.0002744800000000, 0.0011097000000000 ] - [ -0.0012905800000000, 0.0005909200000000, -0.0006246100000000 ] - [ 0.0017778600000000, -0.0008090100000000, 0.0008453100000000 ] - [ 0.0004083500000000, 0.0004583700000000, 0.0004049800000000 ] - [ -0.0002558500000000, -0.0006251500000000, -0.0003655400000000 ] - [ 0.0010534300000000, 0.0008121700000000, 0.0007672900000000 ] - [ -0.0007243400000000, -0.0007160900000000, -0.0002224300000000 ] - [ 0.0001850300000000, 0.0005501400000000, 0.0002470600000000 ] - [ 0.0003150800000000, -0.0009701200000000, 0.0002202900000000 ] - [ 0.0030619100000000, 0.0017171900000000, 0.0014381200000000 ] - [ -0.0000411100000000, -0.0008406600000000, 0.0000594200000000 ] - [ -0.0020954500000000, 0.0018505500000000, -0.0017549400000000 ] - [ 0.0001796700000000, -0.0007855700000000, -0.0000013700000000 ] - [ 0.0028659800000000, -0.0000411400000000, 0.0021999300000000 ] - [ -0.0018962600000000, 0.0005074200000000, -0.0011784200000000 ] - [ 0.0008057000000000, 0.0016714600000000, 0.0001514800000000 ] - [ -0.0000193100000000, -0.0001582300000000, -0.0001002700000000 ] - [ -0.0038375700000000, 0.0595656900000000, -0.0038698600000000 ] - [ 0.0002021500000000, -0.0012807200000000, 0.0000947600000000 ] - [ 0.0009917800000000, -0.0001243100000000, 0.0003895900000000 ] - [ -0.0002336600000000, -0.0009075300000000, 0.0000179500000000 ] - [ -0.0004026300000000, 0.0002554500000000, -0.0001662000000000 ] - [ 0.0000937200000000, -0.0004048500000000, 0.0000584900000000 ] - [ -0.0013676300000000, -0.0017448800000000, -0.0083445000000000 ] - [ -0.0001121200000000, -0.0008078000000000, 0.0002346200000000 ] - [ 0.0001393900000000, -0.0006467400000000, -0.0002890500000000 ] - [ -0.0014757800000000, -0.0006520300000000, 0.0009655400000000 ] - [ -0.0001724700000000, 0.0001009900000000, -0.0000813900000000 ] - [ 0.0000443700000000, 0.0004405800000000, 0.0001426800000000 ] - [ 0.0001452300000000, -0.0001926100000000, -0.0000666400000000 ] - [ 0.0002560900000000, -0.0001973400000000, 0.0002127800000000 ] - [ 0.0088518300000000, -0.0053024000000000, 0.0041284100000000 ] - [ -0.0002227900000000, -0.0011926000000000, -0.0000543800000000 ] - [ 0.0004730300000000, 0.0009093300000000, 0.0000445700000000 ] - [ 0.0000494100000000, -0.0007654700000000, 0.0000317500000000 ] - [ -0.0000666600000000, 0.0009245100000000, -0.0001261900000000 ] - [ -0.0001983800000000, -0.0004389500000000, 0.0000759700000000 ] - [ 0.0000957500000000, 0.0011357700000000, 0.0000204800000000 ] - [ -0.0001467900000000, -0.0009589200000000, -0.0001180000000000 ]- atom: 75 displacement: [ -0.0042611724877978, 0.0000000000000000, 0.0090466794476888 ] forces: - [ 0.0002738700000000, -0.0012279900000000, -0.0000490900000000 ] - [ 0.0002893100000000, -0.0007893100000000, -0.0002140500000000 ] - [ -0.0010164300000000, 0.0005464100000000, -0.0001888400000000 ] - [ -0.0002143300000000, 0.0011851300000000, 0.0001530300000000 ] - [ -0.0010561500000000, -0.0011544700000000, 0.0039911300000000 ] - [ -0.0000780400000000, -0.0009092600000000, 0.0000836700000000 ] - [ 0.0007254600000000, 0.0010548100000000, -0.0009667800000000 ] - [ 0.0000680900000000, 0.0010025100000000, -0.0000870800000000 ] - [ -0.0029452900000000, -0.0010548800000000, 0.0075601400000000 ] - [ -0.0005739900000000, -0.0004888300000000, 0.0017966300000000 ] - [ -0.0022343500000000, -0.0025114200000000, 0.0164898000000000 ] - [ -0.0000384500000000, 0.0002089500000000, 0.0002511000000000 ] - [ -0.0020644800000000, -0.0003988300000000, 0.0054107000000000 ] - [ 0.0003350100000000, 0.0001869600000000, -0.0001001000000000 ] - [ 0.0009304900000000, 0.0008140700000000, -0.0015305500000000 ] - [ 0.0024447400000000, -0.0010194800000000, -0.0033223700000000 ] - [ 0.0021633800000000, 0.0002165100000000, -0.0003266300000000 ] - [ 0.0000367000000000, -0.0001066400000000, -0.0002246000000000 ] - [ 0.0001576700000000, -0.0001777200000000, -0.0008503000000000 ] - [ 0.0006972400000000, 0.0007892100000000, -0.0011810700000000 ] - [ -0.0004927600000000, -0.0006027600000000, 0.0010106000000000 ] - [ -0.0006263400000000, 0.0002525100000000, 0.0007639300000000 ] - [ -0.0030650700000000, -0.0000990500000000, -0.0000344000000000 ] - [ -0.0003131500000000, 0.0002389400000000, 0.0000901600000000 ] - [ -0.0005277000000000, 0.0001107800000000, 0.0001513100000000 ] - [ 0.0002565800000000, 0.0001854700000000, 0.0002354400000000 ] - [ -0.0004204200000000, 0.0001356600000000, -0.0006314300000000 ] - [ 0.0003861100000000, -0.0004517300000000, 0.0003749200000000 ] - [ 0.0023235600000000, -0.0009557000000000, 0.0015562300000000 ] - [ -0.0001615600000000, 0.0001581400000000, -0.0001812100000000 ] - [ -0.0089552300000000, -0.0037267700000000, -0.0046429600000000 ] - [ -0.0001007000000000, -0.0001616400000000, -0.0001826400000000 ] - [ -0.0045861800000000, -0.0002325600000000, -0.0025333500000000 ] - [ -0.0003098300000000, 0.0000757700000000, 0.0000032600000000 ] - [ 0.0070966800000000, -0.0023818000000000, 0.0056994400000000 ] - [ 0.0002824000000000, -0.0001420500000000, 0.0002513800000000 ] - [ 0.0021311000000000, -0.0017747000000000, 0.0021302400000000 ] - [ -0.0000942900000000, 0.0001639600000000, -0.0001592600000000 ] - [ -0.0033507400000000, -0.0018298500000000, -0.0023695300000000 ] - [ -0.0006470500000000, -0.0002055200000000, -0.0004460800000000 ] - [ -0.0014316900000000, 0.0006810000000000, 0.0038330000000000 ] - [ -0.0000302100000000, -0.0000151400000000, 0.0002128200000000 ] - [ -0.0044108400000000, -0.0018943000000000, -0.0026799300000000 ] - [ 0.0003474500000000, -0.0000835000000000, 0.0000821700000000 ] - [ 0.0012827100000000, -0.0051309600000000, 0.0128719600000000 ] - [ -0.0002159500000000, -0.0000234000000000, -0.0000599100000000 ] - [ 0.0031719100000000, 0.0073143900000000, 0.0040328000000000 ] - [ -0.0000624800000000, -0.0003614700000000, 0.0001711900000000 ] - [ 0.0019825500000000, -0.0005973500000000, -0.0028175400000000 ] - [ -0.0004898200000000, -0.0005583500000000, -0.0005244900000000 ] - [ 0.0029536200000000, -0.0029142200000000, 0.0031404900000000 ] - [ 0.0004848500000000, 0.0005345500000000, 0.0004846200000000 ] - [ -0.0024829900000000, -0.0024780800000000, -0.0010866000000000 ] - [ 0.0001839200000000, 0.0003708500000000, -0.0004455400000000 ] - [ -0.0098520900000000, 0.0035451000000000, 0.0034884300000000 ] - [ -0.0004885200000000, -0.0000605000000000, -0.0001834900000000 ] - [ 0.0035591300000000, 0.0007100400000000, 0.0020164100000000 ] - [ 0.0005170700000000, 0.0001439400000000, 0.0001670600000000 ] - [ -0.0008550500000000, 0.0000745300000000, -0.0009607600000000 ] - [ 0.0004015000000000, -0.0000089600000000, 0.0001187900000000 ] - [ 0.0021723000000000, 0.0007294300000000, 0.0010157200000000 ] - [ 0.0002669400000000, -0.0000017400000000, -0.0000123700000000 ] - [ -0.0001407400000000, 0.0000389400000000, 0.0000224600000000 ] - [ -0.0004240900000000, -0.0002225500000000, -0.0000770400000000 ] - [ -0.0043006100000000, 0.0011972400000000, -0.0025893400000000 ] - [ -0.0001049100000000, -0.0001445000000000, 0.0001639500000000 ] - [ 0.0049044900000000, 0.0016311500000000, 0.0030449600000000 ] - [ 0.0003478500000000, 0.0001452900000000, 0.0001935700000000 ] - [ -0.0022764900000000, 0.0011400800000000, -0.0015082500000000 ] - [ -0.0000972500000000, 0.0001547300000000, -0.0001074800000000 ] - [ 0.0001385200000000, 0.0001531300000000, 0.0002018000000000 ] - [ -0.0005571100000000, 0.0001388400000000, -0.0004351100000000 ] - [ 0.0028608700000000, 0.0008731900000000, 0.0007147700000000 ] - [ 0.0001023800000000, 0.0003981900000000, -0.0000421900000000 ] - [ 0.0166486300000000, 0.0021533500000000, -0.0569442300000000 ] - [ 0.0002207400000000, -0.0001553000000000, -0.0000556000000000 ] - [ -0.0026563100000000, 0.0001151100000000, -0.0010657600000000 ] - [ -0.0001417900000000, -0.0005229400000000, 0.0000309700000000 ] - [ -0.0012657200000000, 0.0001691300000000, 0.0034296800000000 ] - [ 0.0000642200000000, 0.0001681900000000, 0.0001457800000000 ] - [ 0.0021431700000000, 0.0072102600000000, 0.0054243600000000 ] - [ -0.0000690500000000, -0.0001077300000000, -0.0002436100000000 ] - [ -0.0003615900000000, 0.0013520900000000, 0.0001995300000000 ] - [ -0.0003945500000000, -0.0004723600000000, 0.0001889000000000 ] - [ -0.0004448800000000, 0.0005085800000000, 0.0003557100000000 ] - [ -0.0002557300000000, 0.0003999300000000, 0.0004910300000000 ] - [ -0.0001126900000000, -0.0002394900000000, 0.0002191700000000 ] - [ -0.0000856400000000, -0.0000313100000000, 0.0002301700000000 ] - [ 0.0016308500000000, -0.0005236000000000, -0.0018609900000000 ] - [ 0.0001815800000000, -0.0004436900000000, -0.0002906900000000 ] - [ 0.0007039200000000, -0.0000049700000000, -0.0001385600000000 ] - [ 0.0004067400000000, 0.0001597600000000, -0.0000167500000000 ] - [ -0.0004401400000000, 0.0002386500000000, 0.0004957100000000 ] - [ -0.0002192200000000, 0.0000000400000000, 0.0000475800000000 ] - [ 0.0003603600000000, -0.0001750800000000, -0.0007502400000000 ] - [ -0.0000960000000000, -0.0002010500000000, -0.0001199400000000 ]- atom: 75 displacement: [ 0.0042611724877978, 0.0000000000000000, -0.0090466794476888 ] forces: - [ -0.0002772300000000, -0.0006664600000000, 0.0000480600000000 ] - [ -0.0002871800000000, -0.0011147800000000, 0.0002152500000000 ] - [ 0.0010157900000000, 0.0013500700000000, 0.0001908200000000 ] - [ 0.0002125800000000, 0.0007225700000000, -0.0001534700000000 ] - [ 0.0010167900000000, -0.0007688300000000, -0.0040024600000000 ] - [ 0.0000749800000000, -0.0009888200000000, -0.0000784300000000 ] - [ -0.0007166900000000, 0.0008505300000000, 0.0009645600000000 ] - [ -0.0000664700000000, 0.0009003600000000, 0.0000822100000000 ] - [ 0.0028286100000000, 0.0009263000000000, -0.0076566000000000 ] - [ 0.0004100400000000, 0.0002226200000000, -0.0018844900000000 ] - [ 0.0024805800000000, 0.0023321000000000, -0.0151092400000000 ] - [ 0.0002047500000000, 0.0000624300000000, -0.0001568500000000 ] - [ 0.0029477600000000, -0.0001817600000000, -0.0059256600000000 ] - [ -0.0001597100000000, -0.0004343600000000, 0.0001805000000000 ] - [ -0.0010865100000000, -0.0005242100000000, 0.0014535500000000 ] - [ -0.0026198200000000, 0.0012503800000000, 0.0032406800000000 ] - [ -0.0023452600000000, -0.0004828900000000, 0.0002288000000000 ] - [ -0.0002088300000000, -0.0001481500000000, 0.0001368700000000 ] - [ 0.0000117000000000, 0.0004427100000000, 0.0009333300000000 ] - [ -0.0005154000000000, -0.0005410800000000, 0.0012651600000000 ] - [ 0.0006119100000000, 0.0003386400000000, -0.0009290500000000 ] - [ 0.0007846300000000, -0.0005045500000000, -0.0006810400000000 ] - [ 0.0028844900000000, 0.0003567000000000, -0.0000488900000000 ] - [ 0.0001429000000000, 0.0000318700000000, -0.0001757700000000 ] - [ 0.0007666800000000, 0.0001494500000000, 0.0001772700000000 ] - [ 0.0000259100000000, 0.0000880600000000, 0.0001236800000000 ] - [ 0.0007035400000000, -0.0003959400000000, 0.0009945100000000 ] - [ -0.0000872200000000, 0.0001682500000000, -0.0000064500000000 ] - [ -0.0025874600000000, 0.0012117100000000, -0.0018972100000000 ] - [ -0.0001298100000000, 0.0001185200000000, -0.0001820100000000 ] - [ 0.0087480900000000, 0.0034986600000000, 0.0042849700000000 ] - [ -0.0001764100000000, -0.0001094900000000, -0.0001712800000000 ] - [ 0.0048398900000000, 0.0004923300000000, 0.0028833500000000 ] - [ 0.0005711800000000, 0.0001861500000000, 0.0003419700000000 ] - [ -0.0067781200000000, 0.0020950200000000, -0.0052787300000000 ] - [ -0.0000018600000000, -0.0001304700000000, 0.0001063500000000 ] - [ -0.0023756600000000, 0.0020339600000000, -0.0024520200000000 ] - [ -0.0001884000000000, 0.0001085900000000, -0.0001989600000000 ] - [ 0.0030198800000000, 0.0015336000000000, 0.0019820600000000 ] - [ 0.0003617100000000, -0.0000688700000000, 0.0000866900000000 ] - [ 0.0015911900000000, -0.0003838400000000, -0.0035376500000000 ] - [ 0.0001705500000000, 0.0002647900000000, 0.0000662100000000 ] - [ 0.0051116900000000, 0.0017508400000000, 0.0030002300000000 ] - [ 0.0003994800000000, -0.0000832400000000, 0.0002204200000000 ] - [ -0.0014358700000000, 0.0049883900000000, -0.0133293600000000 ] - [ 0.0000700000000000, -0.0002365500000000, -0.0002173200000000 ] - [ -0.0039460200000000, -0.0075154300000000, -0.0043136400000000 ] - [ -0.0006678300000000, 0.0001825600000000, -0.0004460100000000 ] - [ -0.0018701100000000, 0.0003728400000000, 0.0030785400000000 ] - [ 0.0006086600000000, 0.0002874500000000, 0.0007828900000000 ] - [ -0.0021647200000000, 0.0030254900000000, -0.0027999100000000 ] - [ 0.0002662300000000, -0.0003666800000000, -0.0001826500000000 ] - [ 0.0023232200000000, 0.0027163700000000, 0.0007859400000000 ] - [ -0.0003150600000000, -0.0001267500000000, 0.0001562800000000 ] - [ 0.0089849800000000, -0.0033359500000000, -0.0037414200000000 ] - [ -0.0002586200000000, 0.0002185800000000, -0.0001184400000000 ] - [ -0.0034050700000000, -0.0004510700000000, -0.0017351700000000 ] - [ -0.0003609700000000, 0.0001157500000000, 0.0001235100000000 ] - [ 0.0015981700000000, -0.0002254200000000, 0.0012512300000000 ] - [ 0.0003545400000000, -0.0001581100000000, 0.0001849400000000 ] - [ -0.0022800900000000, -0.0009729000000000, -0.0012760000000000 ] - [ -0.0004043900000000, -0.0002546000000000, -0.0002639100000000 ] - [ -0.0005792800000000, -0.0001904300000000, -0.0003041200000000 ] - [ -0.0003248300000000, 0.0000540300000000, -0.0002227000000000 ] - [ 0.0044108100000000, -0.0014362400000000, 0.0028340000000000 ] - [ 0.0002465600000000, -0.0001124800000000, 0.0001159400000000 ] - [ -0.0041971700000000, -0.0014835200000000, -0.0027517600000000 ] - [ 0.0003969000000000, 0.0000142200000000, 0.0001065400000000 ] - [ 0.0021091600000000, -0.0008728300000000, 0.0012114100000000 ] - [ -0.0000448800000000, 0.0000985600000000, -0.0001696500000000 ] - [ -0.0008960400000000, 0.0000073300000000, -0.0005117000000000 ] - [ -0.0002048400000000, 0.0000300100000000, 0.0001258400000000 ] - [ -0.0028332300000000, 0.0000647200000000, -0.0007138500000000 ] - [ -0.0001028700000000, 0.0005257000000000, 0.0000430300000000 ] - [ -0.0170440100000000, -0.0018449800000000, 0.0563153300000000 ] - [ 0.0001137700000000, -0.0001062500000000, 0.0001558000000000 ] - [ 0.0026916700000000, -0.0010455900000000, 0.0010922800000000 ] - [ 0.0001400800000000, -0.0004050900000000, -0.0000315600000000 ] - [ 0.0015783800000000, 0.0000767800000000, -0.0033371600000000 ] - [ 0.0002691800000000, 0.0000901800000000, -0.0000440500000000 ] - [ -0.0024325400000000, -0.0068660000000000, -0.0054993800000000 ] - [ -0.0002656400000000, 0.0003608500000000, 0.0001398100000000 ] - [ 0.0000187800000000, -0.0016318000000000, -0.0002957200000000 ] - [ 0.0000490600000000, 0.0002170500000000, -0.0002766000000000 ] - [ 0.0004388400000000, 0.0004155500000000, -0.0003545900000000 ] - [ 0.0002506500000000, 0.0005345600000000, -0.0004913800000000 ] - [ 0.0004493800000000, -0.0000224400000000, -0.0001139200000000 ] - [ 0.0004207100000000, -0.0002239400000000, -0.0001291500000000 ] - [ -0.0015387500000000, -0.0004845500000000, 0.0019064200000000 ] - [ -0.0001797900000000, -0.0004845300000000, 0.0002889300000000 ] - [ -0.0003669500000000, 0.0002672200000000, 0.0002408000000000 ] - [ -0.0000706700000000, 0.0000948000000000, 0.0001165100000000 ] - [ 0.0001029500000000, 0.0000169500000000, -0.0005948700000000 ] - [ -0.0001168800000000, 0.0002571400000000, -0.0001468100000000 ] - [ -0.0006767400000000, -0.0000782200000000, 0.0006565000000000 ] - [ -0.0002381100000000, -0.0000601600000000, 0.0000190900000000 ]