# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/319c9d05-6b5b-466b-bd93-f9183e71d9dd/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 MgAlH4O2F5 / Imma (74) / materials id 24142](https://mdr.nims.go.jp/datasets/bf99e67d-87e0-4d24-847c-c6bb02051fc5) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -5.169243075000000, 3.562379895000000, 3.221761505000000 ] # a - [ 5.169243075000000, -3.562379895000000, 3.221761505000000 ] # b - [ 5.169243075000000, 3.562379895000000, -3.221761505000000 ] # c points: - symbol: H # 1 coordinates: [ 0.273393360000000, 0.475563690000000, 0.482115090000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.493448600000000, 0.791278270000000, 0.017884910000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.506551400000000, 0.524436310000000, 0.297829670000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.726606640000000, 0.208721730000000, 0.202170330000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.493448600000000, 0.475563690000000, 0.702170330000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.506551400000000, 0.208721730000000, 0.982115090000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.726606640000000, 0.524436310000000, 0.517884910000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.273393360000000, 0.791278270000000, 0.797829670000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.296826190000000, 0.726335410000000, 0.929509220000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.703173810000000, 0.632683030000000, 0.429509220000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.296826190000000, 0.367316970000000, 0.570490780000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.703173810000000, 0.273664590000000, 0.070490780000000 ] mass: 15.999400 - symbol: F # 13 coordinates: [ 0.734620320000000, 0.068507690000000, 0.418556530000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.679440040000000, 0.929440040000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.320559960000000, 0.070559960000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.265379680000000, 0.683936210000000, 0.333887370000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.734620320000000, 0.316063790000000, 0.666112630000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.149951160000000, 0.316063790000000, 0.081443470000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.850048840000000, 0.683936210000000, 0.918556530000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.265379680000000, 0.931492310000000, 0.581443470000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.850048840000000, 0.931492310000000, 0.166112630000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.149951160000000, 0.068507690000000, 0.833887370000000 ] mass: 18.998403 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.140355609097665, 0.155194603704845 ] # a* - [ 0.096725960212270, 0.000000000000000, 0.155194603704845 ] # b* - [ 0.096725960212270, 0.140355609097665, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.338486150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.124759790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.443523010000000 ] # c points: - symbol: H # 1 coordinates: [ 0.342142710000000, 0.139972380000000, 0.133420980000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.157857290000000, 0.860027620000000, 0.633420980000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.157857290000000, 0.139972380000000, 0.366579020000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.342142710000000, 0.860027620000000, 0.866579020000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.342142710000000, 0.360027620000000, 0.133420980000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.342142710000000, 0.639972380000000, 0.866579020000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.157857290000000, 0.360027620000000, 0.366579020000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.157857290000000, 0.639972380000000, 0.633420980000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.842142710000000, 0.639972380000000, 0.633420980000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.657857290000000, 0.360027620000000, 0.133420980000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 11 coordinates: [ 0.657857290000000, 0.639972380000000, 0.866579020000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 12 coordinates: [ 0.842142710000000, 0.360027620000000, 0.366579020000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 13 coordinates: [ 0.842142710000000, 0.860027620000000, 0.633420980000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 14 coordinates: [ 0.842142710000000, 0.139972380000000, 0.366579020000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 15 coordinates: [ 0.657857290000000, 0.860027620000000, 0.866579020000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 16 coordinates: [ 0.657857290000000, 0.139972380000000, 0.133420980000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.179509220000000, 0.750000000000000, 0.546826190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.679509220000000, 0.750000000000000, 0.953173810000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.820490780000000, 0.750000000000000, 0.546826190000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.320490780000000, 0.750000000000000, 0.953173810000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.679509220000000, 0.250000000000000, 0.046826190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.179509220000000, 0.250000000000000, 0.453173810000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 23 coordinates: [ 0.320490780000000, 0.250000000000000, 0.046826190000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.820490780000000, 0.250000000000000, 0.453173810000000 ] mass: 15.999400 reduced_to: 20 - symbol: F # 25 coordinates: [ 0.376221950000000, 0.042334580000000, 0.692285740000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.750000000000000, 0.929440040000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.750000000000000, 0.570559960000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.376221950000000, 0.957665420000000, 0.307714260000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.123778050000000, 0.542334580000000, 0.192285740000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.123778050000000, 0.957665420000000, 0.192285740000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.376221950000000, 0.542334580000000, 0.307714260000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.123778050000000, 0.457665420000000, 0.807714260000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.123778050000000, 0.042334580000000, 0.807714260000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.376221950000000, 0.457665420000000, 0.692285740000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.876221950000000, 0.542334580000000, 0.192285740000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.250000000000000, 0.429440040000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.070559960000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 38 coordinates: [ 0.876221950000000, 0.457665420000000, 0.807714260000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 39 coordinates: [ 0.623778050000000, 0.042334580000000, 0.692285740000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 40 coordinates: [ 0.623778050000000, 0.457665420000000, 0.692285740000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 41 coordinates: [ 0.876221950000000, 0.042334580000000, 0.807714260000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 42 coordinates: [ 0.623778050000000, 0.957665420000000, 0.307714260000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 43 coordinates: [ 0.623778050000000, 0.542334580000000, 0.307714260000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 44 coordinates: [ 0.876221950000000, 0.957665420000000, 0.192285740000000 ] mass: 18.998403 reduced_to: 34 - symbol: Mg # 45 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 46 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 46 - symbol: Mg # 47 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 46 - symbol: Al # 49 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 50 - symbol: Al # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 50supercell: lattice: - [ 10.338486150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.124759790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.887046020000000 ] # c points: - symbol: H # 1 coordinates: [ 0.342142710000000, 0.139972380000000, 0.066710490000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.342142710000000, 0.139972380000000, 0.566710490000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.157857290000000, 0.860027620000000, 0.316710490000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.157857290000000, 0.860027620000000, 0.816710490000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 5 coordinates: [ 0.157857290000000, 0.139972380000000, 0.183289510000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.157857290000000, 0.139972380000000, 0.683289510000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.342142710000000, 0.860027620000000, 0.433289510000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.342142710000000, 0.860027620000000, 0.933289510000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.342142710000000, 0.360027620000000, 0.066710490000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.342142710000000, 0.360027620000000, 0.566710490000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.342142710000000, 0.639972380000000, 0.433289510000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.342142710000000, 0.639972380000000, 0.933289510000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 13 coordinates: [ 0.157857290000000, 0.360027620000000, 0.183289510000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.157857290000000, 0.360027620000000, 0.683289510000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.157857290000000, 0.639972380000000, 0.316710490000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.157857290000000, 0.639972380000000, 0.816710490000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 17 coordinates: [ 0.842142710000000, 0.639972380000000, 0.316710490000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.842142710000000, 0.639972380000000, 0.816710490000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 19 coordinates: [ 0.657857290000000, 0.360027620000000, 0.066710490000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 20 coordinates: [ 0.657857290000000, 0.360027620000000, 0.566710490000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 21 coordinates: [ 0.657857290000000, 0.639972380000000, 0.433289510000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 22 coordinates: [ 0.657857290000000, 0.639972380000000, 0.933289510000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 23 coordinates: [ 0.842142710000000, 0.360027620000000, 0.183289510000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 24 coordinates: [ 0.842142710000000, 0.360027620000000, 0.683289510000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 25 coordinates: [ 0.842142710000000, 0.860027620000000, 0.316710490000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 26 coordinates: [ 0.842142710000000, 0.860027620000000, 0.816710490000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 27 coordinates: [ 0.842142710000000, 0.139972380000000, 0.183289510000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 28 coordinates: [ 0.842142710000000, 0.139972380000000, 0.683289510000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 29 coordinates: [ 0.657857290000000, 0.860027620000000, 0.433289510000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 30 coordinates: [ 0.657857290000000, 0.860027620000000, 0.933289510000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 31 coordinates: [ 0.657857290000000, 0.139972380000000, 0.066710490000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 32 coordinates: [ 0.657857290000000, 0.139972380000000, 0.566710490000000 ] mass: 1.007940 reduced_to: 15 - symbol: O # 33 coordinates: [ 0.179509220000000, 0.750000000000000, 0.273413095000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.179509220000000, 0.750000000000000, 0.773413095000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.679509220000000, 0.750000000000000, 0.476586905000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.679509220000000, 0.750000000000000, 0.976586905000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.820490780000000, 0.750000000000000, 0.273413095000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.820490780000000, 0.750000000000000, 0.773413095000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.320490780000000, 0.750000000000000, 0.476586905000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.320490780000000, 0.750000000000000, 0.976586905000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.679509220000000, 0.250000000000000, 0.023413095000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 42 coordinates: [ 0.679509220000000, 0.250000000000000, 0.523413095000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 43 coordinates: [ 0.179509220000000, 0.250000000000000, 0.226586905000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 44 coordinates: [ 0.179509220000000, 0.250000000000000, 0.726586905000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 45 coordinates: [ 0.320490780000000, 0.250000000000000, 0.023413095000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.320490780000000, 0.250000000000000, 0.523413095000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.820490780000000, 0.250000000000000, 0.226586905000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 48 coordinates: [ 0.820490780000000, 0.250000000000000, 0.726586905000000 ] mass: 15.999400 reduced_to: 39 - symbol: F # 49 coordinates: [ 0.376221950000000, 0.042334580000000, 0.346142870000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.376221950000000, 0.042334580000000, 0.846142870000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.464720020000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.000000000000000, 0.750000000000000, 0.964720020000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 53 coordinates: [ 0.500000000000000, 0.750000000000000, 0.285279980000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.500000000000000, 0.750000000000000, 0.785279980000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.376221950000000, 0.957665420000000, 0.153857130000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.376221950000000, 0.957665420000000, 0.653857130000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.123778050000000, 0.542334580000000, 0.096142870000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.123778050000000, 0.542334580000000, 0.596142870000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.123778050000000, 0.957665420000000, 0.096142870000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.123778050000000, 0.957665420000000, 0.596142870000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 61 coordinates: [ 0.376221950000000, 0.542334580000000, 0.153857130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.376221950000000, 0.542334580000000, 0.653857130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.123778050000000, 0.457665420000000, 0.403857130000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.123778050000000, 0.457665420000000, 0.903857130000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 65 coordinates: [ 0.123778050000000, 0.042334580000000, 0.403857130000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.123778050000000, 0.042334580000000, 0.903857130000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.376221950000000, 0.457665420000000, 0.346142870000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.376221950000000, 0.457665420000000, 0.846142870000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 69 coordinates: [ 0.876221950000000, 0.542334580000000, 0.096142870000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 70 coordinates: [ 0.876221950000000, 0.542334580000000, 0.596142870000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 71 coordinates: [ 0.500000000000000, 0.250000000000000, 0.214720020000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 72 coordinates: [ 0.500000000000000, 0.250000000000000, 0.714720020000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.035279980000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 74 coordinates: [ 0.000000000000000, 0.250000000000000, 0.535279980000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 75 coordinates: [ 0.876221950000000, 0.457665420000000, 0.403857130000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 76 coordinates: [ 0.876221950000000, 0.457665420000000, 0.903857130000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 77 coordinates: [ 0.623778050000000, 0.042334580000000, 0.346142870000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 78 coordinates: [ 0.623778050000000, 0.042334580000000, 0.846142870000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 79 coordinates: [ 0.623778050000000, 0.457665420000000, 0.346142870000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 80 coordinates: [ 0.623778050000000, 0.457665420000000, 0.846142870000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 81 coordinates: [ 0.876221950000000, 0.042334580000000, 0.403857130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 82 coordinates: [ 0.876221950000000, 0.042334580000000, 0.903857130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 83 coordinates: [ 0.623778050000000, 0.957665420000000, 0.153857130000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 84 coordinates: [ 0.623778050000000, 0.957665420000000, 0.653857130000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 85 coordinates: [ 0.623778050000000, 0.542334580000000, 0.153857130000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 86 coordinates: [ 0.623778050000000, 0.542334580000000, 0.653857130000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 87 coordinates: [ 0.876221950000000, 0.957665420000000, 0.096142870000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 88 coordinates: [ 0.876221950000000, 0.957665420000000, 0.596142870000000 ] mass: 18.998403 reduced_to: 67 - symbol: Mg # 89 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 90 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 91 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 92 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 93 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 95 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 91 - symbol: Al # 97 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 99 - symbol: Al # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 99 - symbol: Al # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 102 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 99 - symbol: Al # 104 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 99displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0369102300000000, 0.0646240200000000, -0.0582884000000000 ] - [ -0.0001537800000000, -0.0003436600000000, 0.0000352100000000 ] - [ -0.0000357200000000, 0.0004677400000000, -0.0001741100000000 ] - [ -0.0000343100000000, 0.0007268700000000, 0.0003533400000000 ] - [ 0.0021837600000000, -0.0001732400000000, -0.0023546400000000 ] - [ 0.0000752300000000, -0.0003438000000000, 0.0000878300000000 ] - [ -0.0002434900000000, 0.0002251700000000, 0.0001519600000000 ] - [ -0.0011742300000000, 0.0002507500000000, -0.0000003900000000 ] - [ -0.0037414900000000, 0.0076220800000000, -0.0046932300000000 ] - [ -0.0001358500000000, 0.0003839100000000, 0.0000416200000000 ] - [ -0.0002084000000000, -0.0003498000000000, 0.0000556500000000 ] - [ 0.0001046300000000, -0.0007046400000000, 0.0001899100000000 ] - [ 0.0008519400000000, -0.0007925300000000, -0.0001143600000000 ] - [ 0.0001345000000000, 0.0003323600000000, 0.0000359200000000 ] - [ 0.0001596700000000, -0.0004719200000000, -0.0000847900000000 ] - [ 0.0001609000000000, -0.0002901500000000, -0.0000150000000000 ] - [ -0.0000164300000000, -0.0004061600000000, 0.0000090200000000 ] - [ -0.0000163500000000, -0.0003740300000000, 0.0000125900000000 ] - [ 0.0004511500000000, 0.0008105800000000, 0.0001185300000000 ] - [ 0.0001096700000000, 0.0003844000000000, 0.0000376600000000 ] - [ 0.0001730900000000, -0.0002797200000000, 0.0001221700000000 ] - [ 0.0000546700000000, -0.0004395400000000, -0.0001343600000000 ] - [ 0.0001840100000000, 0.0004213100000000, -0.0000191900000000 ] - [ -0.0000777200000000, 0.0003716400000000, 0.0000142700000000 ] - [ 0.0000412400000000, 0.0003972600000000, 0.0000028500000000 ] - [ 0.0000411500000000, 0.0004151000000000, 0.0000433600000000 ] - [ 0.0003110700000000, -0.0004725400000000, -0.0000662200000000 ] - [ -0.0000534900000000, -0.0003714600000000, 0.0000214500000000 ] - [ 0.0001902900000000, 0.0002355100000000, 0.0001513700000000 ] - [ 0.0003553300000000, 0.0002187000000000, -0.0002330000000000 ] - [ 0.0013734900000000, -0.0003435500000000, 0.0000896800000000 ] - [ 0.0001199300000000, -0.0003658400000000, 0.0000338700000000 ] - [ 0.0005620500000000, 0.0000485900000000, 0.0000897400000000 ] - [ 0.0002442700000000, -0.0001922100000000, -0.0003050700000000 ] - [ 0.0000427100000000, 0.0000251800000000, -0.0000676900000000 ] - [ -0.0001205100000000, 0.0002201400000000, 0.0003514000000000 ] - [ -0.0004805300000000, 0.0000365500000000, -0.0001432400000000 ] - [ -0.0003172800000000, -0.0000114200000000, -0.0001222700000000 ] - [ 0.0000129400000000, 0.0000695900000000, -0.0000172800000000 ] - [ 0.0005806000000000, 0.0001323700000000, 0.0001044500000000 ] - [ -0.0011700900000000, -0.0004224000000000, 0.0002058100000000 ] - [ 0.0001066100000000, -0.0000195000000000, -0.0002122600000000 ] - [ -0.0006244700000000, 0.0007223500000000, 0.0024330800000000 ] - [ 0.0001865100000000, 0.0000508400000000, -0.0000643200000000 ] - [ 0.0336010100000000, -0.0736239700000000, 0.0630773100000000 ] - [ -0.0000387700000000, -0.0000486600000000, -0.0001564500000000 ] - [ -0.0007461800000000, -0.0000029700000000, 0.0001084800000000 ] - [ -0.0002688000000000, -0.0000045700000000, 0.0000992200000000 ] - [ 0.0006400300000000, 0.0000319400000000, -0.0009039600000000 ] - [ 0.0005964500000000, 0.0001616800000000, 0.0001785400000000 ] - [ -0.0000855800000000, 0.0000041000000000, 0.0000337500000000 ] - [ -0.0004222900000000, -0.0005590700000000, -0.0002851400000000 ] - [ -0.0000503800000000, 0.0005967300000000, -0.0003687200000000 ] - [ 0.0001415100000000, 0.0002042700000000, 0.0000145500000000 ] - [ 0.0054561000000000, 0.0032875700000000, -0.0022723800000000 ] - [ 0.0000467300000000, -0.0002195600000000, 0.0000945700000000 ] - [ 0.0001259900000000, 0.0002811200000000, -0.0004957200000000 ] - [ 0.0000350900000000, 0.0002718000000000, -0.0000876100000000 ] - [ -0.0021080200000000, -0.0019304100000000, 0.0000620700000000 ] - [ 0.0000495400000000, -0.0002721900000000, -0.0000922600000000 ] - [ 0.0009751200000000, 0.0010172200000000, 0.0012960900000000 ] - [ 0.0000228900000000, 0.0002668800000000, -0.0000919400000000 ] - [ -0.0000468400000000, -0.0000687000000000, 0.0003784100000000 ] - [ 0.0007130200000000, -0.0006966700000000, 0.0003782400000000 ] - [ 0.0000075200000000, 0.0000901400000000, 0.0003488900000000 ] - [ -0.0005222700000000, 0.0001100200000000, -0.0011225100000000 ] - [ 0.0005695600000000, -0.0002628900000000, -0.0002547500000000 ] - [ 0.0003905500000000, 0.0003586900000000, -0.0013799700000000 ] - [ -0.0006079900000000, 0.0002920000000000, 0.0001060900000000 ] - [ -0.0001420500000000, 0.0002618600000000, -0.0000634700000000 ] - [ -0.0002085300000000, -0.0012983800000000, -0.0015568100000000 ] - [ 0.0001231400000000, -0.0001477800000000, 0.0000249600000000 ] - [ -0.0006991800000000, 0.0006741400000000, -0.0003365800000000 ] - [ -0.0000816100000000, -0.0000037300000000, 0.0000043300000000 ] - [ -0.0002622100000000, -0.0002471100000000, 0.0000078800000000 ] - [ -0.0004124100000000, -0.0002984400000000, -0.0000641000000000 ] - [ -0.0003030800000000, 0.0003405800000000, -0.0006124800000000 ] - [ -0.0000115200000000, 0.0003013700000000, 0.0003568100000000 ] - [ -0.0002369700000000, -0.0004151800000000, -0.0004630600000000 ] - [ 0.0002443300000000, -0.0003312300000000, 0.0001593700000000 ] - [ -0.0002762300000000, 0.0002515400000000, 0.0000093400000000 ] - [ -0.0007084300000000, 0.0003383900000000, -0.0001277000000000 ] - [ -0.0010519000000000, 0.0004002100000000, -0.0002977800000000 ] - [ 0.0000579200000000, -0.0002246600000000, 0.0000979100000000 ] - [ -0.0001199700000000, -0.0000225600000000, 0.0000510300000000 ] - [ 0.0000820400000000, 0.0002441700000000, 0.0000370300000000 ] - [ -0.0012244600000000, -0.0003354700000000, 0.0001926900000000 ] - [ -0.0001483900000000, -0.0002636900000000, -0.0000665200000000 ] - [ -0.0029505100000000, 0.0011345000000000, -0.0015852600000000 ] - [ -0.0001813600000000, -0.0000462800000000, 0.0002175300000000 ] - [ -0.0011378500000000, 0.0001798100000000, -0.0010374700000000 ] - [ 0.0000161800000000, -0.0014693100000000, 0.0017063400000000 ] - [ 0.0006260600000000, 0.0000608900000000, 0.0002528700000000 ] - [ 0.0007954800000000, 0.0000925600000000, -0.0006149600000000 ] - [ 0.0013449400000000, -0.0003016500000000, -0.0001613900000000 ] - [ 0.0001642300000000, -0.0000208900000000, 0.0001135500000000 ] - [ -0.0009395800000000, 0.0014580600000000, 0.0005462900000000 ] - [ -0.0006990000000000, -0.0000442500000000, 0.0002418900000000 ] - [ 0.0016796100000000, -0.0015747800000000, 0.0050674400000000 ] - [ -0.0003441100000000, -0.0000922500000000, -0.0005190400000000 ] - [ 0.0039073100000000, 0.0002856000000000, 0.0016626000000000 ] - [ 0.0003325500000000, 0.0000507000000000, -0.0001052400000000 ] - [ 0.0006471100000000, -0.0001919000000000, 0.0006323500000000 ] - [ 0.0003474000000000, -0.0000542600000000, -0.0001180800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0343155200000000, -0.0636652200000000, 0.0572427000000000 ] - [ -0.0000616000000000, -0.0003815200000000, -0.0000421100000000 ] - [ 0.0002533000000000, 0.0002562200000000, 0.0001682100000000 ] - [ 0.0002546600000000, -0.0000073600000000, -0.0003646600000000 ] - [ -0.0019790300000000, -0.0005509100000000, 0.0023991000000000 ] - [ 0.0001407000000000, -0.0003812200000000, -0.0000809900000000 ] - [ 0.0000296000000000, 0.0005021300000000, -0.0001469500000000 ] - [ 0.0009617400000000, 0.0004894400000000, 0.0000241400000000 ] - [ 0.0034116300000000, -0.0069600800000000, 0.0048016800000000 ] - [ -0.0000794400000000, 0.0003415300000000, -0.0000481500000000 ] - [ -0.0000057500000000, -0.0003763700000000, -0.0000495900000000 ] - [ -0.0003256900000000, -0.0000297700000000, -0.0001768200000000 ] - [ -0.0006368400000000, 0.0015295600000000, 0.0001260300000000 ] - [ 0.0000811400000000, 0.0003928800000000, -0.0000282100000000 ] - [ 0.0000565300000000, -0.0002521500000000, 0.0000773600000000 ] - [ 0.0000577000000000, -0.0004355400000000, 0.0000086400000000 ] - [ -0.0001995300000000, -0.0003185700000000, -0.0000159600000000 ] - [ -0.0001993900000000, -0.0003505900000000, -0.0000208900000000 ] - [ -0.0002352900000000, -0.0000773100000000, -0.0001207800000000 ] - [ 0.0001052400000000, 0.0003404900000000, -0.0000448500000000 ] - [ 0.0000408900000000, -0.0004459100000000, -0.0001154600000000 ] - [ 0.0001583200000000, -0.0002864500000000, 0.0001400300000000 ] - [ -0.0004005700000000, 0.0003031500000000, 0.0000284800000000 ] - [ -0.0001372000000000, 0.0003545100000000, -0.0000078000000000 ] - [ -0.0002571800000000, 0.0003274400000000, -0.0000092900000000 ] - [ -0.0002572100000000, 0.0003090300000000, -0.0000519600000000 ] - [ -0.0005280400000000, -0.0002506900000000, 0.0000763500000000 ] - [ -0.0001616800000000, -0.0003543200000000, -0.0000147700000000 ] - [ 0.0000237300000000, 0.0004898600000000, -0.0001445400000000 ] - [ -0.0001416600000000, 0.0005063300000000, 0.0002377700000000 ] - [ -0.0011488800000000, -0.0003865700000000, -0.0000920700000000 ] - [ 0.0000948700000000, -0.0003593400000000, -0.0000407200000000 ] - [ -0.0002561500000000, -0.0000466300000000, -0.0002905700000000 ] - [ 0.0000634700000000, 0.0001954600000000, 0.0001015300000000 ] - [ 0.0002704200000000, -0.0000247800000000, 0.0002667700000000 ] - [ 0.0004368300000000, -0.0002188900000000, -0.0001478600000000 ] - [ 0.0001698600000000, -0.0000361500000000, -0.0000571000000000 ] - [ 0.0000062500000000, 0.0000113400000000, -0.0000769700000000 ] - [ -0.0003251400000000, -0.0000700300000000, 0.0002186100000000 ] - [ -0.0008944000000000, -0.0001355700000000, 0.0000925400000000 ] - [ 0.0014711700000000, 0.0004183600000000, -0.0004079000000000 ] - [ 0.0002066200000000, 0.0000195000000000, 0.0000100800000000 ] - [ 0.0009224500000000, -0.0007279700000000, -0.0022484000000000 ] - [ 0.0001214500000000, -0.0000519700000000, 0.0002613800000000 ] - [ -0.0315455500000000, 0.0719630900000000, -0.0623815600000000 ] - [ -0.0002745100000000, 0.0000483300000000, -0.0000437100000000 ] - [ 0.0004358600000000, 0.0000023300000000, 0.0000903800000000 ] - [ -0.0000416500000000, 0.0000043100000000, 0.0001035300000000 ] - [ -0.0007470400000000, 0.0004693700000000, 0.0007837000000000 ] - [ -0.0006931600000000, 0.0003333800000000, -0.0003261900000000 ] - [ 0.0000844800000000, -0.0000039300000000, 0.0000009900000000 ] - [ 0.0004223200000000, 0.0005673100000000, 0.0003264900000000 ] - [ 0.0000601500000000, -0.0006045800000000, 0.0003415600000000 ] - [ -0.0001374700000000, -0.0002042800000000, -0.0000532600000000 ] - [ -0.0054773400000000, -0.0037988800000000, 0.0024407000000000 ] - [ -0.0001515200000000, -0.0002788700000000, 0.0000312100000000 ] - [ -0.0000314900000000, 0.0002114200000000, 0.0003702700000000 ] - [ 0.0000672300000000, 0.0002259000000000, -0.0000446600000000 ] - [ 0.0022308000000000, 0.0014616900000000, -0.0001923200000000 ] - [ 0.0000523100000000, -0.0002256400000000, -0.0000384700000000 ] - [ -0.0010694400000000, -0.0005126400000000, -0.0011516200000000 ] - [ -0.0001274800000000, 0.0002314700000000, 0.0002160200000000 ] - [ 0.0001507400000000, -0.0004297000000000, -0.0002509400000000 ] - [ -0.0006314800000000, 0.0002019600000000, -0.0002477200000000 ] - [ 0.0000956000000000, 0.0004079400000000, -0.0002225700000000 ] - [ 0.0006241400000000, 0.0003943700000000, 0.0012714800000000 ] - [ -0.0006754400000000, -0.0002368600000000, 0.0001288100000000 ] - [ -0.0004776700000000, -0.0008496200000000, 0.0012290600000000 ] - [ 0.0005044000000000, 0.0002043600000000, -0.0002361600000000 ] - [ 0.0000373700000000, 0.0002357800000000, -0.0000675200000000 ] - [ 0.0002243100000000, 0.0012965800000000, 0.0015898800000000 ] - [ -0.0001198300000000, 0.0001480300000000, 0.0000076100000000 ] - [ 0.0007089200000000, -0.0006842400000000, 0.0003070200000000 ] - [ 0.0000809400000000, 0.0000033300000000, -0.0000418100000000 ] - [ 0.0001578500000000, -0.0002510200000000, 0.0001206400000000 ] - [ 0.0003074400000000, -0.0002011700000000, 0.0001975000000000 ] - [ 0.0004112200000000, 0.0001588200000000, 0.0004821900000000 ] - [ 0.0001216900000000, 0.0001978600000000, -0.0004824400000000 ] - [ 0.0003439400000000, -0.0000848100000000, 0.0003346900000000 ] - [ -0.0001343000000000, -0.0001681800000000, -0.0002846900000000 ] - [ 0.0001719800000000, 0.0002465000000000, 0.0001176800000000 ] - [ 0.0006072900000000, 0.0001603700000000, 0.0002601900000000 ] - [ 0.0011627400000000, -0.0008914500000000, 0.0004199900000000 ] - [ 0.0000494700000000, -0.0002730900000000, 0.0000299100000000 ] - [ 0.0002307300000000, 0.0005182600000000, 0.0000751800000000 ] - [ 0.0000249200000000, 0.0002541400000000, 0.0000900700000000 ] - [ 0.0011278300000000, -0.0001604100000000, -0.0003213700000000 ] - [ 0.0000443200000000, -0.0002344600000000, -0.0000638300000000 ] - [ 0.0030003200000000, -0.0011376300000000, 0.0015781100000000 ] - [ 0.0001848900000000, 0.0000464400000000, -0.0002159200000000 ] - [ 0.0011476300000000, -0.0001824000000000, 0.0010427600000000 ] - [ 0.0000285000000000, 0.0014964300000000, -0.0017253600000000 ] - [ -0.0006287300000000, -0.0000608400000000, -0.0002489800000000 ] - [ -0.0007975100000000, -0.0000910500000000, 0.0006040300000000 ] - [ -0.0013495900000000, 0.0002976400000000, 0.0001636100000000 ] - [ -0.0001666600000000, 0.0000207100000000, -0.0001140800000000 ] - [ 0.0009210000000000, -0.0014460600000000, -0.0005544700000000 ] - [ 0.0006846400000000, 0.0000435500000000, -0.0002333500000000 ] - [ -0.0017273000000000, 0.0015528600000000, -0.0050686900000000 ] - [ 0.0003285900000000, 0.0000930100000000, 0.0005274800000000 ] - [ -0.0039421200000000, -0.0002979600000000, -0.0016929100000000 ] - [ -0.0003299000000000, -0.0000512300000000, 0.0001095000000000 ] - [ -0.0006378400000000, 0.0002033500000000, -0.0006461600000000 ] - [ -0.0003450100000000, 0.0000547800000000, 0.0001224800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0668280000000000, -0.3056286200000000, 0.1670306000000000 ] - [ -0.0000889200000000, -0.0003381900000000, -0.0002092300000000 ] - [ 0.0004720000000000, 0.0001777100000000, -0.0003540600000000 ] - [ 0.0002136100000000, 0.0001801800000000, 0.0000239900000000 ] - [ -0.0000756200000000, -0.0023958600000000, 0.0001430300000000 ] - [ 0.0000895300000000, -0.0005560600000000, -0.0001422100000000 ] - [ 0.0000294100000000, 0.0006798400000000, -0.0004704400000000 ] - [ 0.0000102700000000, 0.0004379600000000, 0.0021847100000000 ] - [ -0.0074695200000000, 0.0300592200000000, -0.0176546000000000 ] - [ -0.0001286900000000, 0.0002709500000000, -0.0001635000000000 ] - [ -0.0000947200000000, -0.0001954600000000, -0.0000834900000000 ] - [ -0.0004419300000000, 0.0013003200000000, 0.0003307400000000 ] - [ -0.0010519300000000, 0.0010634000000000, 0.0009290500000000 ] - [ 0.0000780100000000, 0.0005132800000000, -0.0001871800000000 ] - [ 0.0000358900000000, 0.0001280300000000, -0.0000807100000000 ] - [ 0.0002176100000000, 0.0001273800000000, -0.0002119300000000 ] - [ -0.0001193300000000, -0.0002615000000000, -0.0000362800000000 ] - [ -0.0001509000000000, -0.0002627100000000, -0.0000370900000000 ] - [ 0.0005497800000000, 0.0006626600000000, 0.0002924200000000 ] - [ 0.0001290800000000, 0.0003095900000000, -0.0001161000000000 ] - [ 0.0000251500000000, -0.0003064800000000, -0.0000980200000000 ] - [ 0.0001828600000000, -0.0000508300000000, 0.0001440400000000 ] - [ -0.0001660400000000, 0.0003400200000000, 0.0001429200000000 ] - [ -0.0001159500000000, 0.0004103900000000, -0.0000940400000000 ] - [ -0.0001602800000000, 0.0003205200000000, -0.0000721500000000 ] - [ -0.0001420000000000, 0.0003221200000000, -0.0000025800000000 ] - [ -0.0002173700000000, -0.0005168400000000, 0.0000568000000000 ] - [ -0.0001160200000000, -0.0004246000000000, -0.0000843200000000 ] - [ -0.0000185400000000, 0.0004283700000000, -0.0001771500000000 ] - [ -0.0000368000000000, 0.0002274600000000, 0.0002700800000000 ] - [ 0.0000842300000000, -0.0012939600000000, 0.0005931500000000 ] - [ 0.0001104400000000, -0.0003353400000000, -0.0001274000000000 ] - [ -0.0005877700000000, -0.0009783200000000, 0.0004918000000000 ] - [ 0.0000258900000000, -0.0001759900000000, -0.0000208700000000 ] - [ 0.0002870400000000, -0.0000651200000000, 0.0003458700000000 ] - [ 0.0003737500000000, -0.0002746300000000, -0.0002578900000000 ] - [ -0.0000310900000000, -0.0001430200000000, -0.0000618400000000 ] - [ -0.0001101900000000, -0.0000389500000000, -0.0000510600000000 ] - [ -0.0002708700000000, -0.0002499600000000, 0.0005418300000000 ] - [ -0.0002427200000000, -0.0024749800000000, -0.0017566000000000 ] - [ -0.0004753900000000, 0.0003812900000000, -0.0004560300000000 ] - [ 0.0001624000000000, 0.0000432500000000, 0.0001101500000000 ] - [ 0.0013702700000000, 0.0009647200000000, -0.0021084200000000 ] - [ 0.0003094100000000, 0.0001238400000000, 0.0006543000000000 ] - [ -0.0609132600000000, 0.2792353400000000, -0.1521308700000000 ] - [ -0.0001880900000000, 0.0001456300000000, 0.0002515100000000 ] - [ -0.0000143500000000, 0.0001497100000000, -0.0000678000000000 ] - [ -0.0001466200000000, 0.0000320700000000, 0.0002537800000000 ] - [ -0.0004860000000000, 0.0013129400000000, 0.0021303600000000 ] - [ -0.0004375800000000, 0.0016905600000000, 0.0002945200000000 ] - [ -0.0000223600000000, -0.0000358100000000, 0.0001814900000000 ] - [ 0.0000209800000000, -0.0004518000000000, -0.0002556100000000 ] - [ 0.0011168900000000, -0.0024258000000000, 0.0012046200000000 ] - [ -0.0001009000000000, -0.0002039300000000, 0.0000117100000000 ] - [ 0.0048340500000000, -0.0025483300000000, 0.0104369300000000 ] - [ -0.0000082800000000, -0.0002106900000000, 0.0003527100000000 ] - [ 0.0002097300000000, -0.0009091100000000, -0.0004633400000000 ] - [ 0.0001104200000000, 0.0001599100000000, 0.0001837400000000 ] - [ -0.0020877000000000, 0.0009468900000000, -0.0009130600000000 ] - [ 0.0001043800000000, -0.0001651700000000, 0.0002028400000000 ] - [ -0.0003540300000000, -0.0032565500000000, -0.0012951700000000 ] - [ 0.0000177400000000, 0.0001624900000000, 0.0005216300000000 ] - [ -0.0000077700000000, -0.0005145300000000, 0.0001777300000000 ] - [ 0.0014420600000000, -0.0015993900000000, 0.0005941100000000 ] - [ -0.0001602900000000, 0.0004771300000000, 0.0002455000000000 ] - [ 0.0006459300000000, 0.0014434900000000, -0.0000673100000000 ] - [ -0.0002115700000000, -0.0005514100000000, -0.0002761400000000 ] - [ -0.0008980000000000, -0.0020379700000000, 0.0013457300000000 ] - [ 0.0002110000000000, 0.0000610600000000, -0.0002993400000000 ] - [ -0.0000637000000000, 0.0002110400000000, 0.0000868100000000 ] - [ -0.0004334400000000, 0.0023261900000000, -0.0013204500000000 ] - [ -0.0001164500000000, 0.0001595400000000, 0.0002612300000000 ] - [ 0.0005730600000000, 0.0004985000000000, -0.0002009800000000 ] - [ 0.0000049600000000, 0.0000322100000000, 0.0001249700000000 ] - [ 0.0000022900000000, -0.0003011900000000, 0.0001544200000000 ] - [ 0.0001955400000000, -0.0003526500000000, 0.0000898000000000 ] - [ 0.0005176400000000, 0.0006490800000000, 0.0002753700000000 ] - [ -0.0000642900000000, 0.0004540200000000, -0.0001056600000000 ] - [ 0.0001888700000000, -0.0005511000000000, -0.0000534900000000 ] - [ -0.0002580200000000, -0.0004170900000000, -0.0000029200000000 ] - [ 0.0000106700000000, 0.0002997100000000, 0.0001733200000000 ] - [ 0.0000476500000000, 0.0003868300000000, 0.0000264100000000 ] - [ 0.0023412100000000, 0.0000758900000000, -0.0003629900000000 ] - [ -0.0000323200000000, -0.0002194500000000, 0.0002542200000000 ] - [ 0.0000146100000000, -0.0003364200000000, -0.0003346000000000 ] - [ -0.0000599200000000, 0.0002044700000000, 0.0002939900000000 ] - [ -0.0000627800000000, -0.0000911800000000, -0.0003295200000000 ] - [ -0.0000670900000000, -0.0002142700000000, 0.0000923200000000 ] - [ 0.0048664300000000, 0.0082719400000000, 0.0003744500000000 ] - [ 0.0000449500000000, 0.0000701000000000, -0.0005814200000000 ] - [ 0.0007271400000000, -0.0007589000000000, 0.0003419800000000 ] - [ -0.0017965500000000, -0.0018137000000000, -0.0050433300000000 ] - [ -0.0002420300000000, -0.0001729700000000, -0.0000858900000000 ] - [ 0.0001692800000000, -0.0001636400000000, -0.0001522300000000 ] - [ -0.0007711400000000, 0.0007502800000000, 0.0004327600000000 ] - [ -0.0000155400000000, 0.0000290100000000, -0.0003612700000000 ] - [ 0.0008439900000000, 0.0026332100000000, 0.0017826600000000 ] - [ 0.0007610600000000, 0.0004887200000000, -0.0011509100000000 ] - [ -0.0084185000000000, -0.0050178900000000, -0.0073009800000000 ] - [ 0.0003073100000000, -0.0003642800000000, -0.0004836500000000 ] - [ 0.0003495400000000, -0.0013265200000000, 0.0016319700000000 ] - [ 0.0000486500000000, -0.0000692400000000, -0.0005099300000000 ] - [ -0.0015376700000000, 0.0011266000000000, 0.0006077000000000 ] - [ -0.0000238300000000, 0.0000913500000000, -0.0004146900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0616268600000000, 0.2910881300000000, -0.1535376300000000 ] - [ -0.0001266100000000, -0.0003885400000000, 0.0002080400000000 ] - [ -0.0002634100000000, 0.0005505600000000, 0.0003522600000000 ] - [ 0.0000014300000000, 0.0005513900000000, -0.0000282800000000 ] - [ 0.0003013000000000, 0.0016849400000000, -0.0001586400000000 ] - [ 0.0001262800000000, -0.0001663000000000, 0.0001538500000000 ] - [ -0.0002474800000000, 0.0000391300000000, 0.0004873500000000 ] - [ -0.0002283300000000, 0.0003083800000000, -0.0022087600000000 ] - [ 0.0071146300000000, -0.0285001200000000, 0.0172852700000000 ] - [ -0.0000861400000000, 0.0004570200000000, 0.0001612400000000 ] - [ -0.0001212400000000, -0.0005314000000000, 0.0000938000000000 ] - [ 0.0002331300000000, -0.0020621500000000, -0.0003225300000000 ] - [ 0.0012693900000000, -0.0003390200000000, -0.0009376700000000 ] - [ 0.0001378300000000, 0.0002094100000000, 0.0001988500000000 ] - [ 0.0001800800000000, -0.0008603600000000, 0.0000755100000000 ] - [ -0.0000027700000000, -0.0008593400000000, 0.0002083300000000 ] - [ -0.0000955900000000, -0.0004643300000000, 0.0000292400000000 ] - [ -0.0000635300000000, -0.0004642200000000, 0.0000310600000000 ] - [ -0.0003372600000000, 0.0000578400000000, -0.0003074300000000 ] - [ 0.0000858100000000, 0.0004170900000000, 0.0001124100000000 ] - [ 0.0001920800000000, -0.0004189900000000, 0.0001081100000000 ] - [ 0.0000305900000000, -0.0006798500000000, -0.0001402500000000 ] - [ -0.0000479500000000, 0.0003854200000000, -0.0001390900000000 ] - [ -0.0000988800000000, 0.0003143700000000, 0.0001034900000000 ] - [ -0.0000539200000000, 0.0004050800000000, 0.0000655400000000 ] - [ -0.0000724100000000, 0.0004053000000000, -0.0000033700000000 ] - [ 0.0000043500000000, -0.0002067300000000, -0.0000522500000000 ] - [ -0.0000989500000000, -0.0002994800000000, 0.0000941600000000 ] - [ 0.0002365300000000, 0.0002952800000000, 0.0001886000000000 ] - [ 0.0002516600000000, 0.0005030500000000, -0.0002680900000000 ] - [ 0.0001281100000000, 0.0005806100000000, -0.0006133800000000 ] - [ 0.0001046100000000, -0.0003910900000000, 0.0001244000000000 ] - [ 0.0009147600000000, 0.0009932400000000, -0.0006998400000000 ] - [ 0.0002877700000000, 0.0001766700000000, -0.0001877200000000 ] - [ 0.0000214000000000, 0.0000666800000000, -0.0001537300000000 ] - [ -0.0000630900000000, 0.0002770800000000, 0.0004677200000000 ] - [ -0.0002841000000000, 0.0001445100000000, -0.0001357200000000 ] - [ -0.0002029500000000, 0.0000387400000000, -0.0001523300000000 ] - [ -0.0000368700000000, 0.0002543500000000, -0.0003523900000000 ] - [ -0.0000667500000000, 0.0025158300000000, 0.0019958000000000 ] - [ 0.0007941700000000, -0.0003836600000000, 0.0002647100000000 ] - [ 0.0001496700000000, -0.0000436400000000, -0.0003184900000000 ] - [ -0.0010521100000000, -0.0009695800000000, 0.0023291600000000 ] - [ -0.0000013800000000, -0.0001235800000000, -0.0004674400000000 ] - [ 0.0553887500000000, -0.2663087200000000, 0.1389541700000000 ] - [ -0.0001240800000000, -0.0001483200000000, -0.0004615800000000 ] - [ -0.0003020800000000, -0.0001509700000000, 0.0002755800000000 ] - [ -0.0001640700000000, -0.0000319400000000, -0.0000573000000000 ] - [ 0.0003915300000000, -0.0008332500000000, -0.0023066200000000 ] - [ 0.0003445400000000, -0.0012141000000000, -0.0004508900000000 ] - [ 0.0000223800000000, 0.0000367100000000, -0.0001500700000000 ] - [ -0.0000245200000000, 0.0004554600000000, 0.0002971900000000 ] - [ -0.0011402400000000, 0.0024683600000000, -0.0012636800000000 ] - [ 0.0001045600000000, 0.0002037700000000, -0.0000519300000000 ] - [ -0.0050961300000000, 0.0021019200000000, -0.0106259200000000 ] - [ -0.0000983700000000, -0.0002880600000000, -0.0002350700000000 ] - [ -0.0001096300000000, 0.0014242100000000, 0.0003504900000000 ] - [ -0.0000079700000000, 0.0003394200000000, -0.0003219600000000 ] - [ 0.0022167100000000, -0.0014712800000000, 0.0008091700000000 ] - [ -0.0000023800000000, -0.0003338000000000, -0.0003400800000000 ] - [ 0.0002643100000000, 0.0037844400000000, 0.0014612000000000 ] - [ -0.0001241900000000, 0.0003365600000000, -0.0004055900000000 ] - [ 0.0001154300000000, 0.0000207500000000, -0.0000525600000000 ] - [ -0.0013590100000000, 0.0011186000000000, -0.0004724300000000 ] - [ 0.0002705100000000, 0.0000175700000000, -0.0001232600000000 ] - [ -0.0005609600000000, -0.0009630200000000, 0.0001919100000000 ] - [ 0.0001114900000000, 0.0000567800000000, 0.0001445000000000 ] - [ 0.0008064800000000, 0.0015634700000000, -0.0015020000000000 ] - [ -0.0003232800000000, 0.0004399000000000, 0.0001773700000000 ] - [ -0.0000406800000000, 0.0002875200000000, -0.0002224700000000 ] - [ 0.0004180700000000, -0.0023545700000000, 0.0013531200000000 ] - [ 0.0001199500000000, -0.0001590000000000, -0.0002339900000000 ] - [ -0.0005840200000000, -0.0005021000000000, 0.0001711300000000 ] - [ -0.0000050100000000, -0.0000328900000000, -0.0001659900000000 ] - [ -0.0001084100000000, -0.0001959200000000, -0.0000269000000000 ] - [ -0.0003056000000000, -0.0001431000000000, 0.0000397500000000 ] - [ -0.0004251700000000, -0.0001556600000000, -0.0004144800000000 ] - [ 0.0001758700000000, 0.0000406600000000, -0.0000254800000000 ] - [ -0.0000906900000000, 0.0000569700000000, -0.0000792100000000 ] - [ 0.0003692600000000, -0.0000776300000000, -0.0001271100000000 ] - [ -0.0001167800000000, 0.0001977300000000, -0.0000474500000000 ] - [ -0.0001568600000000, 0.0001088800000000, 0.0001021400000000 ] - [ -0.0022788100000000, -0.0005788900000000, 0.0005098600000000 ] - [ 0.0001411300000000, -0.0002785100000000, -0.0001325000000000 ] - [ 0.0000825700000000, 0.0008410500000000, 0.0004760500000000 ] - [ 0.0001683500000000, 0.0002943700000000, -0.0001727500000000 ] - [ -0.0000468100000000, -0.0004089000000000, 0.0002099700000000 ] - [ -0.0000366700000000, -0.0002844200000000, -0.0002275100000000 ] - [ -0.0049754700000000, -0.0084085300000000, -0.0004008100000000 ] - [ -0.0000449700000000, -0.0000699600000000, 0.0005993600000000 ] - [ -0.0007442100000000, 0.0007709900000000, -0.0003352600000000 ] - [ 0.0018577200000000, 0.0018000800000000, 0.0052008000000000 ] - [ 0.0002513400000000, 0.0001757400000000, 0.0000906300000000 ] - [ -0.0001729100000000, 0.0001642600000000, 0.0001527300000000 ] - [ 0.0007899200000000, -0.0007591500000000, -0.0004462900000000 ] - [ 0.0000153700000000, -0.0000290600000000, 0.0003727200000000 ] - [ -0.0008380800000000, -0.0026566300000000, -0.0017925500000000 ] - [ -0.0007778200000000, -0.0004970600000000, 0.0011787000000000 ] - [ 0.0085848800000000, 0.0051055400000000, 0.0074190000000000 ] - [ -0.0003243900000000, 0.0003732300000000, 0.0005121800000000 ] - [ -0.0003296700000000, 0.0013485800000000, -0.0016626200000000 ] - [ -0.0000496300000000, 0.0000698100000000, 0.0005261100000000 ] - [ 0.0015674400000000, -0.0011436200000000, -0.0006245400000000 ] - [ 0.0000240200000000, -0.0000919900000000, 0.0004291700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0566102600000000, 0.1558438500000000, -0.1525668900000000 ] - [ -0.0000693900000000, -0.0005710900000000, 0.0004179300000000 ] - [ -0.0002539400000000, 0.0003373800000000, 0.0003252700000000 ] - [ 0.0002775900000000, 0.0007151700000000, 0.0003239500000000 ] - [ -0.0022786800000000, -0.0005143100000000, -0.0003224300000000 ] - [ 0.0001914200000000, -0.0002133900000000, 0.0003342400000000 ] - [ -0.0002578800000000, -0.0001180400000000, 0.0006081300000000 ] - [ -0.0000975200000000, 0.0025502100000000, 0.0009549500000000 ] - [ -0.0047695700000000, 0.0176437600000000, -0.0140478500000000 ] - [ -0.0000627200000000, 0.0005260200000000, 0.0003033900000000 ] - [ -0.0001603100000000, -0.0002748100000000, 0.0002743000000000 ] - [ -0.0002914400000000, -0.0006996400000000, 0.0007505200000000 ] - [ -0.0000101100000000, 0.0012981200000000, -0.0013052600000000 ] - [ 0.0001396700000000, 0.0001690100000000, 0.0002783900000000 ] - [ 0.0001191900000000, -0.0005748400000000, 0.0001297700000000 ] - [ 0.0001883500000000, -0.0004438600000000, 0.0001319200000000 ] - [ -0.0000906900000000, -0.0003974600000000, 0.0000264900000000 ] - [ -0.0000947000000000, -0.0003955900000000, 0.0000269300000000 ] - [ -0.0000135900000000, 0.0000613900000000, -0.0006090700000000 ] - [ 0.0000667900000000, 0.0004772500000000, 0.0002412000000000 ] - [ 0.0002272900000000, -0.0002599700000000, 0.0002311800000000 ] - [ -0.0000297100000000, -0.0005058600000000, -0.0000777600000000 ] - [ -0.0000834500000000, 0.0005040800000000, -0.0002853200000000 ] - [ -0.0001184400000000, 0.0002638100000000, 0.0001842100000000 ] - [ -0.0000595000000000, 0.0003630100000000, 0.0000440500000000 ] - [ -0.0001011000000000, 0.0004313400000000, 0.0000442400000000 ] - [ -0.0000355400000000, -0.0004176000000000, -0.0002467800000000 ] - [ -0.0001255400000000, -0.0002730000000000, 0.0001942900000000 ] - [ 0.0002566800000000, 0.0001795700000000, 0.0002888400000000 ] - [ -0.0001267400000000, 0.0006314000000000, -0.0001787200000000 ] - [ 0.0000156100000000, 0.0002436900000000, -0.0009778200000000 ] - [ 0.0000708500000000, -0.0004887500000000, 0.0002707800000000 ] - [ 0.0008194100000000, 0.0007230600000000, -0.0004183800000000 ] - [ 0.0000280400000000, -0.0001862600000000, -0.0005649500000000 ] - [ -0.0000140900000000, 0.0000357500000000, -0.0003548700000000 ] - [ 0.0003380700000000, 0.0000025000000000, 0.0005717300000000 ] - [ -0.0002839200000000, 0.0000823800000000, -0.0000486600000000 ] - [ -0.0001549200000000, -0.0000297300000000, -0.0002583200000000 ] - [ -0.0000024400000000, 0.0001798600000000, -0.0006210800000000 ] - [ -0.0000425500000000, -0.0003936500000000, 0.0006804500000000 ] - [ 0.0007283800000000, -0.0000546100000000, 0.0007355800000000 ] - [ 0.0001723000000000, -0.0000150600000000, -0.0005619500000000 ] - [ 0.0018733700000000, -0.0012172000000000, 0.0003679200000000 ] - [ -0.0000451300000000, 0.0001534200000000, -0.0005289800000000 ] - [ 0.0608164000000000, -0.1764367900000000, 0.1602005000000000 ] - [ -0.0001976300000000, -0.0000658800000000, -0.0008130100000000 ] - [ -0.0002921100000000, -0.0000819500000000, 0.0004497500000000 ] - [ -0.0000962000000000, 0.0000277800000000, -0.0002086300000000 ] - [ 0.0002340100000000, 0.0000938800000000, -0.0020833600000000 ] - [ 0.0007605800000000, -0.0003879200000000, -0.0027236700000000 ] - [ 0.0000643700000000, 0.0000188700000000, -0.0002756500000000 ] - [ -0.0001829000000000, 0.0000300700000000, 0.0003758200000000 ] - [ -0.0009140800000000, 0.0018355200000000, -0.0008827200000000 ] - [ 0.0002285200000000, -0.0003744700000000, -0.0003991600000000 ] - [ -0.0026368100000000, 0.0070367300000000, -0.0022753600000000 ] - [ -0.0002466600000000, -0.0003359000000000, -0.0009121800000000 ] - [ -0.0004420900000000, 0.0006413900000000, 0.0010999100000000 ] - [ -0.0000765700000000, 0.0002950800000000, -0.0005863100000000 ] - [ 0.0008596000000000, -0.0005041700000000, 0.0019689200000000 ] - [ -0.0000989500000000, -0.0002833400000000, -0.0006154900000000 ] - [ 0.0012489300000000, 0.0026883900000000, 0.0036067300000000 ] - [ -0.0002052400000000, 0.0002303200000000, -0.0005186900000000 ] - [ 0.0003337200000000, -0.0002815700000000, -0.0004788700000000 ] - [ -0.0005146800000000, 0.0001035300000000, -0.0001387500000000 ] - [ 0.0004619600000000, 0.0003051000000000, -0.0005255700000000 ] - [ -0.0014103300000000, -0.0002956100000000, -0.0000636900000000 ] - [ 0.0000879400000000, -0.0005477800000000, -0.0003202800000000 ] - [ -0.0001198200000000, -0.0003492200000000, -0.0002221000000000 ] - [ -0.0003416800000000, 0.0002867100000000, 0.0004029100000000 ] - [ 0.0000309000000000, 0.0002792100000000, -0.0004056500000000 ] - [ -0.0012471400000000, -0.0022644200000000, -0.0003834000000000 ] - [ 0.0002211100000000, 0.0002944900000000, -0.0005143600000000 ] - [ -0.0004113800000000, -0.0000855200000000, 0.0004636800000000 ] - [ 0.0000378900000000, -0.0000154300000000, -0.0003358000000000 ] - [ -0.0000814400000000, -0.0002409100000000, -0.0001365200000000 ] - [ -0.0001616400000000, -0.0002046600000000, 0.0001337300000000 ] - [ -0.0006880900000000, 0.0002459800000000, -0.0006547400000000 ] - [ 0.0006944000000000, 0.0001705500000000, -0.0002405600000000 ] - [ -0.0004451800000000, -0.0003301100000000, -0.0004662600000000 ] - [ 0.0003308500000000, -0.0001353600000000, -0.0001588400000000 ] - [ -0.0000872800000000, 0.0002428700000000, -0.0001508700000000 ] - [ -0.0002549100000000, 0.0002064300000000, 0.0001764700000000 ] - [ -0.0020638400000000, -0.0001639900000000, 0.0010801300000000 ] - [ 0.0003167900000000, -0.0002738000000000, -0.0004584500000000 ] - [ -0.0003091700000000, 0.0003157600000000, 0.0008547900000000 ] - [ 0.0002703300000000, 0.0002537400000000, -0.0003904300000000 ] - [ -0.0002742700000000, -0.0002851400000000, 0.0004542900000000 ] - [ 0.0000355800000000, -0.0002770100000000, -0.0004161100000000 ] - [ -0.0031375200000000, -0.0046063900000000, -0.0040393600000000 ] - [ 0.0000523000000000, 0.0000993200000000, 0.0012426200000000 ] - [ -0.0006186800000000, 0.0006505000000000, 0.0017381000000000 ] - [ 0.0023513900000000, -0.0039239700000000, 0.0047906000000000 ] - [ 0.0005031200000000, 0.0001149800000000, 0.0004434100000000 ] - [ -0.0004830500000000, -0.0001565200000000, 0.0000385700000000 ] - [ 0.0006611400000000, -0.0004274000000000, -0.0010272800000000 ] - [ -0.0000933100000000, 0.0000246400000000, 0.0007673800000000 ] - [ 0.0000226500000000, 0.0009560700000000, -0.0010591900000000 ] - [ -0.0004209600000000, -0.0002306200000000, 0.0012774300000000 ] - [ 0.0083133500000000, 0.0000152300000000, 0.0067905800000000 ] - [ -0.0015588900000000, 0.0004911200000000, 0.0025558600000000 ] - [ 0.0011933000000000, 0.0006733800000000, -0.0020813600000000 ] - [ -0.0002249600000000, -0.0000562900000000, 0.0011529400000000 ] - [ 0.0011569800000000, -0.0004108200000000, -0.0009245500000000 ] - [ -0.0001798000000000, 0.0000339900000000, 0.0010565400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0589807300000000, -0.1645083300000000, 0.1542102500000000 ] - [ -0.0001465700000000, -0.0001545800000000, -0.0004220900000000 ] - [ 0.0004649300000000, 0.0003879100000000, -0.0003302300000000 ] - [ -0.0000645300000000, 0.0000115000000000, -0.0003292300000000 ] - [ 0.0024755600000000, -0.0002126100000000, 0.0003009500000000 ] - [ 0.0000230900000000, -0.0005099600000000, -0.0003249300000000 ] - [ 0.0000408900000000, 0.0008391500000000, -0.0005958300000000 ] - [ -0.0001218500000000, -0.0018419200000000, -0.0009485300000000 ] - [ 0.0047272900000000, -0.0172931400000000, 0.0140667200000000 ] - [ -0.0001523600000000, 0.0002020100000000, -0.0003067900000000 ] - [ -0.0000552100000000, -0.0004515100000000, -0.0002657800000000 ] - [ 0.0000755400000000, -0.0000477600000000, -0.0007428900000000 ] - [ 0.0002308100000000, -0.0005687000000000, 0.0012886300000000 ] - [ 0.0000760300000000, 0.0005555400000000, -0.0002677300000000 ] - [ 0.0000964500000000, -0.0001528400000000, -0.0001362600000000 ] - [ 0.0000263800000000, -0.0002903400000000, -0.0001317700000000 ] - [ -0.0001244000000000, -0.0003276500000000, -0.0000343100000000 ] - [ -0.0001192200000000, -0.0003321700000000, -0.0000318200000000 ] - [ 0.0002248700000000, 0.0006616300000000, 0.0005964800000000 ] - [ 0.0001485300000000, 0.0002492000000000, -0.0002460800000000 ] - [ -0.0000109700000000, -0.0004656800000000, -0.0002228100000000 ] - [ 0.0002436500000000, -0.0002230000000000, 0.0000835800000000 ] - [ -0.0001309100000000, 0.0002220000000000, 0.0002890600000000 ] - [ -0.0000962000000000, 0.0004616800000000, -0.0001755400000000 ] - [ -0.0001550300000000, 0.0003620700000000, -0.0000517300000000 ] - [ -0.0001127700000000, 0.0002957800000000, -0.0000494600000000 ] - [ -0.0001778600000000, -0.0003084600000000, 0.0002504400000000 ] - [ -0.0000891400000000, -0.0004518600000000, -0.0001854100000000 ] - [ -0.0000398500000000, 0.0005448900000000, -0.0002798500000000 ] - [ 0.0003429800000000, 0.0000946800000000, 0.0001850600000000 ] - [ 0.0001965100000000, -0.0009632700000000, 0.0009638800000000 ] - [ 0.0001446700000000, -0.0002373900000000, -0.0002754400000000 ] - [ -0.0004982300000000, -0.0007158800000000, 0.0002178000000000 ] - [ 0.0002878300000000, 0.0001914400000000, 0.0003545400000000 ] - [ 0.0003244200000000, -0.0000347300000000, 0.0005504500000000 ] - [ -0.0000258700000000, -0.0000002900000000, -0.0003676200000000 ] - [ -0.0000311800000000, -0.0000821000000000, -0.0001476200000000 ] - [ -0.0001599000000000, 0.0000300500000000, 0.0000542200000000 ] - [ -0.0003070600000000, -0.0001766800000000, 0.0008156600000000 ] - [ -0.0002639900000000, 0.0004118100000000, -0.0004678200000000 ] - [ -0.0004118500000000, 0.0000518600000000, -0.0009338300000000 ] - [ 0.0001402100000000, 0.0000145900000000, 0.0003561900000000 ] - [ -0.0015440600000000, 0.0012018100000000, -0.0001373200000000 ] - [ 0.0003568700000000, -0.0001570700000000, 0.0007187300000000 ] - [ -0.0638188800000000, 0.1845150200000000, -0.1621108200000000 ] - [ -0.0001153100000000, 0.0000632500000000, 0.0006066700000000 ] - [ -0.0000242900000000, 0.0000817500000000, -0.0002417300000000 ] - [ -0.0002161000000000, -0.0000283900000000, 0.0004060700000000 ] - [ -0.0003366000000000, 0.0004030400000000, 0.0019317000000000 ] - [ -0.0008709800000000, 0.0008887700000000, 0.0026179600000000 ] - [ -0.0000643500000000, -0.0000182500000000, 0.0003093800000000 ] - [ 0.0001782700000000, -0.0000270200000000, -0.0003382200000000 ] - [ 0.0009029600000000, -0.0018164500000000, 0.0008357600000000 ] - [ -0.0002274300000000, 0.0003826600000000, 0.0003600100000000 ] - [ 0.0024947100000000, -0.0073635300000000, 0.0024168000000000 ] - [ 0.0001414200000000, -0.0001604500000000, 0.0010411600000000 ] - [ 0.0005469700000000, -0.0001372000000000, -0.0012129100000000 ] - [ 0.0001806200000000, 0.0002034000000000, 0.0004505300000000 ] - [ -0.0007627200000000, -0.0000109100000000, -0.0020785300000000 ] - [ 0.0002030400000000, -0.0002152300000000, 0.0004812200000000 ] - [ -0.0013536800000000, -0.0021777400000000, -0.0034677500000000 ] - [ 0.0000992900000000, 0.0002683800000000, 0.0006371700000000 ] - [ -0.0002255800000000, -0.0002156400000000, 0.0006048600000000 ] - [ 0.0005901900000000, -0.0005789800000000, 0.0002535300000000 ] - [ -0.0003522400000000, 0.0001922300000000, 0.0006495100000000 ] - [ 0.0015172800000000, 0.0007822600000000, 0.0001833900000000 ] - [ -0.0001913000000000, 0.0000483000000000, 0.0001894900000000 ] - [ 0.0000369400000000, -0.0001307500000000, 0.0000542400000000 ] - [ 0.0002295000000000, 0.0002131100000000, -0.0005261700000000 ] - [ -0.0001363000000000, 0.0002189500000000, 0.0002716400000000 ] - [ 0.0012352100000000, 0.0022367400000000, 0.0004271600000000 ] - [ -0.0002206200000000, -0.0003008600000000, 0.0005467100000000 ] - [ 0.0003996100000000, 0.0000836800000000, -0.0004965100000000 ] - [ -0.0000376900000000, 0.0000147100000000, 0.0002961100000000 ] - [ -0.0000245900000000, -0.0002571100000000, 0.0002655200000000 ] - [ 0.0000488100000000, -0.0002920300000000, -0.0000064600000000 ] - [ 0.0007855000000000, 0.0002511600000000, 0.0005198900000000 ] - [ -0.0005928100000000, 0.0003257600000000, 0.0001092700000000 ] - [ 0.0005454300000000, -0.0001680200000000, 0.0003346700000000 ] - [ -0.0002214900000000, -0.0003617900000000, 0.0000276100000000 ] - [ -0.0000186300000000, 0.0002550800000000, 0.0002784400000000 ] - [ 0.0001455300000000, 0.0002897100000000, -0.0000511800000000 ] - [ 0.0021455800000000, -0.0003358400000000, -0.0009368600000000 ] - [ -0.0002103100000000, -0.0002234100000000, 0.0005839900000000 ] - [ 0.0004096100000000, 0.0001844600000000, -0.0007155100000000 ] - [ -0.0001630600000000, 0.0002445600000000, 0.0005140700000000 ] - [ 0.0001602500000000, -0.0002143600000000, -0.0005758200000000 ] - [ -0.0001404300000000, -0.0002216300000000, 0.0002827800000000 ] - [ 0.0030798400000000, 0.0045737200000000, 0.0039907800000000 ] - [ -0.0000545400000000, -0.0001017800000000, -0.0012304900000000 ] - [ 0.0006070200000000, -0.0006421500000000, -0.0017227500000000 ] - [ -0.0023965800000000, 0.0040273200000000, -0.0047705700000000 ] - [ -0.0004956600000000, -0.0001137200000000, -0.0004414700000000 ] - [ 0.0004868500000000, 0.0001602200000000, -0.0000351500000000 ] - [ -0.0006483000000000, 0.0004235500000000, 0.0010176300000000 ] - [ 0.0000947200000000, -0.0000254200000000, -0.0007595000000000 ] - [ -0.0000201500000000, -0.0009542300000000, 0.0010444200000000 ] - [ 0.0004053700000000, 0.0002265000000000, -0.0012529500000000 ] - [ -0.0081974800000000, -0.0000108100000000, -0.0067070100000000 ] - [ 0.0015696600000000, -0.0004927600000000, -0.0025589200000000 ] - [ -0.0011685200000000, -0.0006613200000000, 0.0020834400000000 ] - [ 0.0002233000000000, 0.0000559500000000, -0.0011424400000000 ] - [ -0.0011252000000000, 0.0003955600000000, 0.0009086700000000 ] - [ 0.0001791000000000, -0.0000337400000000, -0.0010464300000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003019700000000, -0.0011124500000000, 0.0006538400000000 ] - [ -0.0000164200000000, -0.0004941100000000, -0.0001316700000000 ] - [ 0.0339640400000000, -0.0582306400000000, -0.0627857700000000 ] - [ 0.0002257800000000, 0.0003303700000000, 0.0000381300000000 ] - [ 0.0008469600000000, -0.0002778800000000, 0.0001161200000000 ] - [ 0.0002767500000000, -0.0002455900000000, 0.0001565300000000 ] - [ -0.0008766500000000, -0.0008492000000000, -0.0017058000000000 ] - [ -0.0000740600000000, 0.0002081400000000, 0.0002035100000000 ] - [ 0.0003019700000000, 0.0011124500000000, 0.0006538400000000 ] - [ -0.0000164200000000, 0.0004941100000000, -0.0001316700000000 ] - [ -0.0008766500000000, 0.0008492000000000, -0.0017058000000000 ] - [ -0.0000740600000000, -0.0002081400000000, 0.0002035100000000 ] - [ 0.0008469600000000, 0.0002778800000000, 0.0001161200000000 ] - [ 0.0002767500000000, 0.0002455900000000, 0.0001565300000000 ] - [ 0.0339640400000000, 0.0582306400000000, -0.0627857700000000 ] - [ 0.0002257800000000, -0.0003303700000000, 0.0000381300000000 ] - [ -0.0014235000000000, -0.0009925600000000, 0.0005636700000000 ] - [ -0.0001592300000000, -0.0003571500000000, 0.0000140100000000 ] - [ -0.0002191500000000, 0.0004897000000000, 0.0001227900000000 ] - [ -0.0000554700000000, 0.0004096600000000, -0.0000046100000000 ] - [ -0.0004842400000000, -0.0005065800000000, -0.0001315300000000 ] - [ -0.0000075100000000, -0.0003720500000000, 0.0000627800000000 ] - [ -0.0003880600000000, 0.0001456200000000, -0.0001798000000000 ] - [ -0.0002232000000000, 0.0002306700000000, 0.0001724900000000 ] - [ -0.0014235000000000, 0.0009925600000000, 0.0005636700000000 ] - [ -0.0001592300000000, 0.0003571500000000, 0.0000140100000000 ] - [ -0.0003880600000000, -0.0001456200000000, -0.0001798000000000 ] - [ -0.0002232000000000, -0.0002306700000000, 0.0001724900000000 ] - [ -0.0004842400000000, 0.0005065800000000, -0.0001315300000000 ] - [ -0.0000075100000000, 0.0003720500000000, 0.0000627800000000 ] - [ -0.0002191500000000, -0.0004897000000000, 0.0001227900000000 ] - [ -0.0000554700000000, -0.0004096600000000, -0.0000046100000000 ] - [ -0.0797160400000000, 0.0000000000000000, 0.1446410100000000 ] - [ -0.0000865700000000, 0.0000000000000000, -0.0002109400000000 ] - [ 0.0010644500000000, 0.0000000000000000, 0.0001557700000000 ] - [ 0.0005057500000000, 0.0000000000000000, 0.0000536000000000 ] - [ 0.0030763900000000, 0.0000000000000000, -0.0000180400000000 ] - [ -0.0000327400000000, 0.0000000000000000, -0.0002105900000000 ] - [ 0.0006403300000000, 0.0000000000000000, 0.0051216300000000 ] - [ -0.0003312000000000, 0.0000000000000000, -0.0006343200000000 ] - [ 0.0006070200000000, 0.0000000000000000, -0.0002358100000000 ] - [ 0.0006078000000000, 0.0000000000000000, -0.0001086600000000 ] - [ -0.0010326800000000, 0.0000000000000000, 0.0001793500000000 ] - [ -0.0001127400000000, 0.0000000000000000, -0.0000858300000000 ] - [ -0.0007400900000000, 0.0000000000000000, -0.0008498000000000 ] - [ -0.0007421500000000, 0.0000000000000000, 0.0001581000000000 ] - [ 0.0004114800000000, 0.0000000000000000, 0.0003232000000000 ] - [ 0.0000313000000000, 0.0000000000000000, -0.0001031900000000 ] - [ 0.0011624200000000, 0.0029484400000000, 0.0009420100000000 ] - [ -0.0000309600000000, 0.0003220600000000, -0.0002620200000000 ] - [ 0.0008587700000000, 0.0000000000000000, -0.0029155500000000 ] - [ -0.0001332300000000, 0.0000000000000000, 0.0002820800000000 ] - [ 0.0029000800000000, 0.0000000000000000, -0.0001463300000000 ] - [ 0.0001236200000000, 0.0000000000000000, -0.0000531900000000 ] - [ 0.0021560600000000, 0.0027127700000000, -0.0024655100000000 ] - [ -0.0000158400000000, -0.0000398600000000, 0.0003701100000000 ] - [ -0.0016204500000000, 0.0011675600000000, 0.0011349400000000 ] - [ -0.0007614800000000, 0.0001199200000000, -0.0007810700000000 ] - [ -0.0016204500000000, -0.0011675600000000, 0.0011349400000000 ] - [ -0.0007614800000000, -0.0001199200000000, -0.0007810700000000 ] - [ 0.0021560600000000, -0.0027127700000000, -0.0024655100000000 ] - [ -0.0000158400000000, 0.0000398600000000, 0.0003701100000000 ] - [ -0.0020472000000000, 0.0040899300000000, -0.0031379300000000 ] - [ -0.0002517000000000, -0.0001768300000000, 0.0002128400000000 ] - [ -0.0020472000000000, -0.0040899300000000, -0.0031379300000000 ] - [ -0.0002517000000000, 0.0001768300000000, 0.0002128400000000 ] - [ 0.0011624200000000, -0.0029484400000000, 0.0009420100000000 ] - [ -0.0000309600000000, -0.0003220600000000, -0.0002620200000000 ] - [ 0.0002161400000000, 0.0005415900000000, 0.0005502300000000 ] - [ 0.0004060300000000, 0.0003785100000000, -0.0006693000000000 ] - [ 0.0007596200000000, 0.0000000000000000, -0.0000749700000000 ] - [ 0.0001163400000000, 0.0000000000000000, -0.0000057400000000 ] - [ -0.0001350000000000, 0.0000000000000000, 0.0001588400000000 ] - [ 0.0001851900000000, 0.0000000000000000, -0.0006438100000000 ] - [ 0.0007698300000000, 0.0003746700000000, -0.0002644200000000 ] - [ 0.0000440000000000, -0.0001894000000000, 0.0002120800000000 ] - [ 0.0014441100000000, 0.0004680500000000, 0.0004266900000000 ] - [ 0.0002337700000000, 0.0002746600000000, -0.0000983000000000 ] - [ 0.0014441100000000, -0.0004680500000000, 0.0004266900000000 ] - [ 0.0002337700000000, -0.0002746600000000, -0.0000983000000000 ] - [ 0.0007698300000000, -0.0003746700000000, -0.0002644200000000 ] - [ 0.0000440000000000, 0.0001894000000000, 0.0002120800000000 ] - [ 0.0014301900000000, -0.0003127500000000, -0.0003425100000000 ] - [ 0.0003469300000000, -0.0002541400000000, -0.0000171600000000 ] - [ 0.0014301900000000, 0.0003127500000000, -0.0003425100000000 ] - [ 0.0003469300000000, 0.0002541400000000, -0.0000171600000000 ] - [ 0.0002161400000000, -0.0005415900000000, 0.0005502300000000 ] - [ 0.0004060300000000, -0.0003785100000000, -0.0006693000000000 ] - [ 0.0106085300000000, 0.0000000000000000, -0.0121681300000000 ] - [ 0.0015671300000000, 0.0000000000000000, -0.0010431400000000 ] - [ 0.0043748800000000, 0.0000000000000000, -0.0016247300000000 ] - [ 0.0006120700000000, 0.0000000000000000, 0.0005045200000000 ] - [ -0.0020723100000000, 0.0000000000000000, -0.0001963400000000 ] - [ -0.0004595900000000, 0.0000000000000000, 0.0001741900000000 ] - [ -0.0023761700000000, 0.0000000000000000, -0.0010297200000000 ] - [ -0.0008888700000000, 0.0000000000000000, 0.0002721800000000 ] - [ -0.0046508000000000, 0.0022237000000000, 0.0002385200000000 ] - [ -0.0004783100000000, 0.0000649300000000, 0.0000449600000000 ] - [ -0.0046508000000000, -0.0022237000000000, 0.0002385200000000 ] - [ -0.0004783100000000, -0.0000649300000000, 0.0000449600000000 ] - [ 0.0004359500000000, 0.0004160500000000, -0.0011648100000000 ] - [ -0.0005723700000000, 0.0013080400000000, 0.0030731500000000 ] - [ 0.0004359500000000, -0.0004160500000000, -0.0011648100000000 ] - [ -0.0005723700000000, -0.0013080400000000, 0.0030731500000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005176800000000, 0.0003880200000000, -0.0006613600000000 ] - [ -0.0001988000000000, -0.0002317300000000, 0.0001255000000000 ] - [ -0.0311827100000000, 0.0579094300000000, 0.0617789700000000 ] - [ -0.0000104800000000, 0.0003945600000000, -0.0000454300000000 ] - [ -0.0006290700000000, -0.0004527200000000, -0.0001013000000000 ] - [ -0.0000620500000000, -0.0004803700000000, -0.0001488400000000 ] - [ 0.0006685400000000, 0.0015741700000000, 0.0017101800000000 ] - [ -0.0001406000000000, 0.0005191100000000, -0.0001976700000000 ] - [ -0.0005176800000000, -0.0003880200000000, -0.0006613600000000 ] - [ -0.0001988000000000, 0.0002317300000000, 0.0001255000000000 ] - [ 0.0006685400000000, -0.0015741700000000, 0.0017101800000000 ] - [ -0.0001406000000000, -0.0005191100000000, -0.0001976700000000 ] - [ -0.0006290700000000, 0.0004527200000000, -0.0001013000000000 ] - [ -0.0000620500000000, 0.0004803700000000, -0.0001488400000000 ] - [ -0.0311827100000000, -0.0579094300000000, 0.0617789700000000 ] - [ -0.0000104800000000, -0.0003945600000000, -0.0000454300000000 ] - [ 0.0012210200000000, 0.0002788700000000, -0.0005800500000000 ] - [ -0.0000567100000000, -0.0003686800000000, -0.0000204700000000 ] - [ 0.0004339800000000, 0.0002375100000000, -0.0001283800000000 ] - [ 0.0002711700000000, 0.0003150100000000, -0.0000032800000000 ] - [ 0.0007009100000000, -0.0002184700000000, 0.0001363400000000 ] - [ 0.0002226100000000, -0.0003534900000000, -0.0000554300000000 ] - [ 0.0001721200000000, 0.0005799300000000, 0.0001895200000000 ] - [ 0.0000073300000000, 0.0004959500000000, -0.0001659400000000 ] - [ 0.0012210200000000, -0.0002788700000000, -0.0005800500000000 ] - [ -0.0000567100000000, 0.0003686800000000, -0.0000204700000000 ] - [ 0.0001721200000000, -0.0005799300000000, 0.0001895200000000 ] - [ 0.0000073300000000, -0.0004959500000000, -0.0001659400000000 ] - [ 0.0007009100000000, 0.0002184700000000, 0.0001363400000000 ] - [ 0.0002226100000000, 0.0003534900000000, -0.0000554300000000 ] - [ 0.0004339800000000, -0.0002375100000000, -0.0001283800000000 ] - [ 0.0002711700000000, -0.0003150100000000, -0.0000032800000000 ] - [ 0.0748526600000000, 0.0000000000000000, -0.1424035700000000 ] - [ 0.0003994300000000, 0.0000000000000000, 0.0000070900000000 ] - [ -0.0007553400000000, 0.0000000000000000, 0.0000467300000000 ] - [ -0.0001934200000000, 0.0000000000000000, 0.0001450700000000 ] - [ -0.0034249900000000, 0.0000000000000000, -0.0001795300000000 ] - [ -0.0002801100000000, 0.0000000000000000, 0.0000099800000000 ] - [ -0.0009615300000000, 0.0000000000000000, -0.0049015100000000 ] - [ 0.0000180500000000, 0.0000000000000000, 0.0008391300000000 ] - [ -0.0002960900000000, 0.0000000000000000, 0.0000315300000000 ] - [ -0.0002961300000000, 0.0000000000000000, -0.0000905000000000 ] - [ 0.0013435800000000, 0.0000000000000000, 0.0000188600000000 ] - [ 0.0004240300000000, 0.0000000000000000, 0.0002827200000000 ] - [ 0.0004255600000000, 0.0000000000000000, 0.0006504800000000 ] - [ 0.0004244800000000, 0.0000000000000000, -0.0003595200000000 ] - [ -0.0007250400000000, 0.0000000000000000, -0.0001227500000000 ] - [ -0.0003424700000000, 0.0000000000000000, 0.0003036300000000 ] - [ -0.0012585300000000, -0.0024301300000000, -0.0010600600000000 ] - [ -0.0000759700000000, 0.0001757300000000, 0.0001317300000000 ] - [ -0.0008669300000000, 0.0000000000000000, 0.0029919400000000 ] - [ 0.0001346100000000, 0.0000000000000000, -0.0002461700000000 ] - [ -0.0028751900000000, 0.0000000000000000, 0.0001093800000000 ] - [ -0.0001245700000000, 0.0000000000000000, 0.0000157800000000 ] - [ -0.0022464700000000, -0.0031955100000000, 0.0025777900000000 ] - [ -0.0000914500000000, -0.0004576000000000, -0.0002440500000000 ] - [ 0.0017275300000000, -0.0006557700000000, -0.0012520700000000 ] - [ 0.0008682300000000, 0.0003740100000000, 0.0006482900000000 ] - [ 0.0017275300000000, 0.0006557700000000, -0.0012520700000000 ] - [ 0.0008682300000000, -0.0003740100000000, 0.0006482900000000 ] - [ -0.0022464700000000, 0.0031955100000000, 0.0025777900000000 ] - [ -0.0000914500000000, 0.0004576000000000, -0.0002440500000000 ] - [ 0.0021880100000000, -0.0045532100000000, 0.0032283200000000 ] - [ 0.0003578200000000, -0.0003202000000000, -0.0000833700000000 ] - [ 0.0021880100000000, 0.0045532100000000, 0.0032283200000000 ] - [ 0.0003578200000000, 0.0003202000000000, -0.0000833700000000 ] - [ -0.0012585300000000, 0.0024301300000000, -0.0010600600000000 ] - [ -0.0000759700000000, -0.0001757300000000, 0.0001317300000000 ] - [ -0.0003193900000000, -0.0000460300000000, -0.0006845300000000 ] - [ -0.0005111400000000, 0.0001163300000000, 0.0005416600000000 ] - [ -0.0007622400000000, 0.0000000000000000, 0.0001109900000000 ] - [ -0.0001178100000000, 0.0000000000000000, 0.0000398800000000 ] - [ 0.0001375000000000, 0.0000000000000000, -0.0001945900000000 ] - [ -0.0001758500000000, 0.0000000000000000, 0.0006008100000000 ] - [ -0.0008707500000000, -0.0008803500000000, 0.0004019000000000 ] - [ -0.0001491900000000, -0.0003078600000000, -0.0000850600000000 ] - [ -0.0013415100000000, 0.0000311500000000, -0.0005547000000000 ] - [ -0.0001292500000000, 0.0002228100000000, -0.0000320200000000 ] - [ -0.0013415100000000, -0.0000311500000000, -0.0005547000000000 ] - [ -0.0001292500000000, -0.0002228100000000, -0.0000320200000000 ] - [ -0.0008707500000000, 0.0008803500000000, 0.0004019000000000 ] - [ -0.0001491900000000, 0.0003078600000000, -0.0000850600000000 ] - [ -0.0013285700000000, -0.0001833100000000, 0.0004716600000000 ] - [ -0.0002423800000000, -0.0002434100000000, 0.0001458700000000 ] - [ -0.0013285700000000, 0.0001833100000000, 0.0004716600000000 ] - [ -0.0002423800000000, 0.0002434100000000, 0.0001458700000000 ] - [ -0.0003193900000000, 0.0000460300000000, -0.0006845300000000 ] - [ -0.0005111400000000, -0.0001163300000000, 0.0005416600000000 ] - [ -0.0106606700000000, 0.0000000000000000, 0.0117593200000000 ] - [ -0.0015678700000000, 0.0000000000000000, 0.0010473700000000 ] - [ -0.0043562600000000, 0.0000000000000000, 0.0016057500000000 ] - [ -0.0006121900000000, 0.0000000000000000, -0.0005036700000000 ] - [ 0.0020741000000000, 0.0000000000000000, 0.0001927600000000 ] - [ 0.0004594800000000, 0.0000000000000000, -0.0001727200000000 ] - [ 0.0023855800000000, 0.0000000000000000, 0.0010451700000000 ] - [ 0.0008894300000000, 0.0000000000000000, -0.0002758100000000 ] - [ 0.0046656200000000, -0.0022214300000000, -0.0002371200000000 ] - [ 0.0004810900000000, -0.0000651600000000, -0.0000416000000000 ] - [ 0.0046656200000000, 0.0022214300000000, -0.0002371200000000 ] - [ 0.0004810900000000, 0.0000651600000000, -0.0000416000000000 ] - [ -0.0004485300000000, -0.0004156200000000, 0.0011646100000000 ] - [ 0.0005383600000000, -0.0013420700000000, -0.0030716300000000 ] - [ -0.0004485300000000, 0.0004156200000000, 0.0011646100000000 ] - [ 0.0005383600000000, 0.0013420700000000, -0.0030716300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000611700000000, -0.0013483500000000, 0.0007167900000000 ] - [ -0.0003011700000000, -0.0005395000000000, -0.0001923000000000 ] - [ -0.0754797000000000, 0.2794748300000000, 0.1873647800000000 ] - [ 0.0000588500000000, 0.0005100200000000, 0.0000616400000000 ] - [ -0.0000241800000000, -0.0028691500000000, 0.0004173500000000 ] - [ 0.0000378800000000, -0.0006151900000000, -0.0001739700000000 ] - [ -0.0008324000000000, 0.0013352000000000, -0.0012117100000000 ] - [ -0.0001588000000000, 0.0004884300000000, 0.0001585600000000 ] - [ -0.0001564800000000, -0.0006240800000000, -0.0007222600000000 ] - [ 0.0000865400000000, 0.0001862900000000, 0.0001854800000000 ] - [ 0.0006179400000000, 0.0005982800000000, 0.0012071300000000 ] - [ -0.0000560000000000, -0.0002418200000000, -0.0001518900000000 ] - [ 0.0002438400000000, -0.0021223200000000, -0.0003881700000000 ] - [ 0.0001775600000000, 0.0001100900000000, 0.0001825200000000 ] - [ 0.0702775100000000, 0.2660632900000000, -0.1738118400000000 ] - [ 0.0001558200000000, -0.0002168000000000, -0.0000673600000000 ] - [ -0.0005272900000000, 0.0000199800000000, -0.0000586600000000 ] - [ -0.0001269700000000, -0.0003203200000000, -0.0000174700000000 ] - [ 0.0001435600000000, 0.0002192100000000, -0.0000852300000000 ] - [ 0.0000960900000000, 0.0003233900000000, 0.0000262200000000 ] - [ 0.0001098200000000, -0.0002138300000000, 0.0000843500000000 ] - [ 0.0001120100000000, -0.0003314400000000, -0.0000244500000000 ] - [ -0.0003262000000000, 0.0000861100000000, 0.0000054300000000 ] - [ -0.0001328100000000, 0.0002967500000000, 0.0000390100000000 ] - [ 0.0003135300000000, 0.0007443800000000, 0.0000477800000000 ] - [ -0.0000878900000000, 0.0004066800000000, 0.0000122900000000 ] - [ 0.0001129400000000, -0.0006387700000000, 0.0000026400000000 ] - [ -0.0000828700000000, -0.0004291400000000, -0.0000312400000000 ] - [ 0.0001045700000000, 0.0005137100000000, -0.0000793900000000 ] - [ 0.0001031500000000, 0.0003947700000000, 0.0000316400000000 ] - [ 0.0000708900000000, -0.0005075100000000, 0.0000793100000000 ] - [ 0.0001188000000000, -0.0004019100000000, -0.0000334200000000 ] - [ 0.0056196600000000, -0.5864098200000000, -0.0137359600000000 ] - [ 0.0001568600000000, -0.0002615900000000, -0.0001042400000000 ] - [ 0.0001563500000000, -0.0002177100000000, 0.0001013500000000 ] - [ 0.0001560300000000, -0.0001502000000000, 0.0001005300000000 ] - [ -0.0001563100000000, -0.0007235600000000, -0.0000984100000000 ] - [ -0.0001564200000000, -0.0000769700000000, -0.0001027100000000 ] - [ -0.0001626500000000, -0.0017884800000000, 0.0000959500000000 ] - [ -0.0001572500000000, -0.0007650400000000, 0.0001069800000000 ] - [ 0.0001555400000000, 0.0001889300000000, -0.0001027800000000 ] - [ 0.0001568000000000, 0.0001890100000000, -0.0001012500000000 ] - [ 0.0001550200000000, 0.0039163400000000, 0.0000974400000000 ] - [ 0.0001553400000000, 0.0003129700000000, 0.0000986200000000 ] - [ -0.0001553500000000, 0.0011743800000000, -0.0001025900000000 ] - [ -0.0001589300000000, 0.0011740200000000, -0.0001004700000000 ] - [ -0.0001579400000000, 0.0005166900000000, 0.0001031400000000 ] - [ -0.0001551400000000, 0.0000861800000000, 0.0001002300000000 ] - [ 0.0027494900000000, 0.0022150700000000, 0.0008323100000000 ] - [ -0.0000213700000000, 0.0002425400000000, -0.0000799000000000 ] - [ 0.0000023100000000, -0.0024021500000000, 0.0000164800000000 ] - [ -0.0000009600000000, -0.0010317100000000, 0.0000170200000000 ] - [ -0.0000046200000000, -0.0016561700000000, -0.0000183500000000 ] - [ -0.0000001700000000, -0.0000572400000000, -0.0000194100000000 ] - [ 0.0040936800000000, 0.0017481500000000, -0.0024168200000000 ] - [ 0.0000141600000000, -0.0002389800000000, 0.0000803300000000 ] - [ 0.0027634600000000, 0.0033932500000000, 0.0069122200000000 ] - [ -0.0000829800000000, -0.0001470300000000, -0.0012581400000000 ] - [ -0.0026790600000000, 0.0028823700000000, -0.0071287000000000 ] - [ 0.0001845800000000, -0.0006435000000000, 0.0011223200000000 ] - [ -0.0041670700000000, 0.0022653300000000, 0.0025195100000000 ] - [ -0.0001193700000000, 0.0002598600000000, 0.0000460300000000 ] - [ 0.0050920600000000, 0.0113541800000000, -0.0132676500000000 ] - [ -0.0000341800000000, -0.0000689100000000, 0.0007659400000000 ] - [ -0.0049969700000000, 0.0118491500000000, 0.0134260500000000 ] - [ 0.0001400500000000, 0.0004290000000000, -0.0006434200000000 ] - [ -0.0028204500000000, 0.0016981200000000, -0.0009408800000000 ] - [ -0.0000824600000000, -0.0002546100000000, -0.0000519900000000 ] - [ 0.0005338200000000, 0.0001904400000000, 0.0000575000000000 ] - [ 0.0001104300000000, 0.0001965400000000, -0.0002379300000000 ] - [ 0.0000011700000000, 0.0015482200000000, 0.0000178300000000 ] - [ -0.0000003300000000, 0.0000567000000000, 0.0000173200000000 ] - [ -0.0000005100000000, 0.0013748300000000, -0.0000195500000000 ] - [ 0.0000044400000000, 0.0025929500000000, -0.0000226900000000 ] - [ 0.0011097000000000, -0.0001012900000000, 0.0000202600000000 ] - [ 0.0000373500000000, -0.0002119200000000, 0.0001701300000000 ] - [ 0.0004326600000000, 0.0002852800000000, -0.0000249800000000 ] - [ 0.0000553700000000, 0.0002509500000000, -0.0000736600000000 ] - [ -0.0003253200000000, -0.0002116000000000, -0.0001016400000000 ] - [ 0.0000476600000000, -0.0002469300000000, -0.0000579500000000 ] - [ -0.0012068100000000, 0.0003977600000000, 0.0001152800000000 ] - [ -0.0001427200000000, 0.0002856000000000, -0.0000445500000000 ] - [ 0.0005289200000000, -0.0003262200000000, 0.0000216400000000 ] - [ 0.0000509500000000, -0.0002504300000000, 0.0000739400000000 ] - [ -0.0004243700000000, 0.0001737400000000, 0.0001097900000000 ] - [ 0.0000535100000000, 0.0002479600000000, 0.0000535800000000 ] - [ -0.0006405000000000, -0.0003093800000000, -0.0001874600000000 ] - [ -0.0002110100000000, -0.0003010900000000, 0.0001053600000000 ] - [ -0.0000601200000000, 0.0118599600000000, 0.0001539600000000 ] - [ 0.0000014000000000, 0.0007596500000000, 0.0000025200000000 ] - [ 0.0000133900000000, -0.0083646500000000, -0.0000243700000000 ] - [ -0.0000006500000000, -0.0004226000000000, 0.0000036200000000 ] - [ -0.0000014400000000, -0.0009541200000000, -0.0000036100000000 ] - [ 0.0000005700000000, -0.0001249000000000, 0.0000019800000000 ] - [ 0.0000018000000000, 0.0007244300000000, 0.0000003300000000 ] - [ -0.0000012900000000, 0.0001882300000000, 0.0000006300000000 ] - [ 0.0036031600000000, -0.0003175900000000, 0.0001062000000000 ] - [ 0.0000510000000000, -0.0000045100000000, 0.0000164200000000 ] - [ -0.0036159800000000, -0.0003040100000000, -0.0001046000000000 ] - [ -0.0000497100000000, -0.0000035700000000, -0.0000108400000000 ] - [ 0.0019597000000000, -0.0003905600000000, 0.0020657500000000 ] - [ 0.0047017400000000, 0.0013687200000000, -0.0046275200000000 ] - [ -0.0019558900000000, -0.0003933900000000, -0.0020582800000000 ] - [ -0.0047311900000000, 0.0013837000000000, 0.0046432300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000813300000000, 0.0002270900000000, -0.0003159500000000 ] - [ -0.0003122900000000, -0.0002786500000000, -0.0004678200000000 ] - [ -0.0640634100000000, 0.1495563200000000, 0.1619995600000000 ] - [ 0.0001648800000000, 0.0000073300000000, -0.0007134800000000 ] - [ 0.0001171200000000, 0.0015045100000000, 0.0005813900000000 ] - [ -0.0000091700000000, -0.0008104800000000, -0.0007157400000000 ] - [ -0.0024562400000000, -0.0018666600000000, 0.0002565600000000 ] - [ 0.0000537000000000, 0.0009229100000000, -0.0006189900000000 ] - [ 0.0000813300000000, -0.0002270900000000, -0.0003159500000000 ] - [ -0.0003122900000000, 0.0002786500000000, -0.0004678200000000 ] - [ -0.0024562400000000, 0.0018666600000000, 0.0002565600000000 ] - [ 0.0000537000000000, -0.0009229100000000, -0.0006189900000000 ] - [ 0.0001171200000000, -0.0015045100000000, 0.0005813900000000 ] - [ -0.0000091700000000, 0.0008104800000000, -0.0007157400000000 ] - [ -0.0640634100000000, -0.1495563200000000, 0.1619995600000000 ] - [ 0.0001648800000000, -0.0000073300000000, -0.0007134800000000 ] - [ 0.0001970000000000, -0.0007242000000000, 0.0008318700000000 ] - [ -0.0002173900000000, -0.0001492600000000, -0.0004631000000000 ] - [ 0.0001487100000000, 0.0003294000000000, 0.0000499800000000 ] - [ 0.0001299400000000, 0.0003102400000000, -0.0001639700000000 ] - [ 0.0001146500000000, -0.0001910700000000, 0.0003495700000000 ] - [ 0.0001047100000000, -0.0005190100000000, -0.0003037200000000 ] - [ -0.0003559500000000, -0.0000000200000000, 0.0004748100000000 ] - [ 0.0000605800000000, 0.0006134400000000, -0.0004507200000000 ] - [ 0.0001970000000000, 0.0007242000000000, 0.0008318700000000 ] - [ -0.0002173900000000, 0.0001492600000000, -0.0004631000000000 ] - [ -0.0003559500000000, 0.0000000200000000, 0.0004748100000000 ] - [ 0.0000605800000000, -0.0006134400000000, -0.0004507200000000 ] - [ 0.0001146500000000, 0.0001910700000000, 0.0003495700000000 ] - [ 0.0001047100000000, 0.0005190100000000, -0.0003037200000000 ] - [ 0.0001487100000000, -0.0003294000000000, 0.0000499800000000 ] - [ 0.0001299400000000, -0.0003102400000000, -0.0001639700000000 ] - [ 0.1460108900000000, 0.0000000000000000, -0.3907519300000000 ] - [ 0.0000478400000000, 0.0000000000000000, 0.0012778300000000 ] - [ 0.0001046700000000, 0.0000000000000000, -0.0002229100000000 ] - [ 0.0002054700000000, 0.0000000000000000, 0.0005230000000000 ] - [ -0.0002321500000000, 0.0000000000000000, -0.0015085500000000 ] - [ -0.0000494700000000, 0.0000000000000000, 0.0007311600000000 ] - [ 0.0048960500000000, 0.0000000000000000, 0.0060312100000000 ] - [ -0.0008907400000000, 0.0000000000000000, 0.0019170100000000 ] - [ 0.0001510600000000, 0.0000000000000000, -0.0000107600000000 ] - [ 0.0000233200000000, 0.0000000000000000, -0.0000008800000000 ] - [ 0.0000755600000000, 0.0000000000000000, -0.0020475700000000 ] - [ 0.0003389200000000, 0.0000000000000000, 0.0013706700000000 ] - [ -0.0004162400000000, 0.0000000000000000, 0.0005617300000000 ] - [ 0.0005933200000000, 0.0000000000000000, 0.0005730100000000 ] - [ 0.0000621500000000, 0.0000000000000000, -0.0008927200000000 ] - [ -0.0003603400000000, 0.0000000000000000, 0.0009157000000000 ] - [ 0.0012258900000000, 0.0011527600000000, -0.0025478900000000 ] - [ -0.0004565600000000, 0.0000945000000000, 0.0010955400000000 ] - [ -0.0022939800000000, 0.0000000000000000, 0.0023619500000000 ] - [ 0.0006723700000000, 0.0000000000000000, 0.0010064800000000 ] - [ -0.0001341000000000, 0.0000000000000000, -0.0015071200000000 ] - [ 0.0000071800000000, 0.0000000000000000, 0.0006647900000000 ] - [ -0.0041254600000000, -0.0031598400000000, 0.0001181300000000 ] - [ 0.0005230100000000, -0.0000035900000000, 0.0013542000000000 ] - [ 0.0029834900000000, 0.0059065300000000, 0.0067801000000000 ] - [ 0.0002330100000000, 0.0000396600000000, 0.0015706300000000 ] - [ 0.0029834900000000, -0.0059065300000000, 0.0067801000000000 ] - [ 0.0002330100000000, -0.0000396600000000, 0.0015706300000000 ] - [ -0.0041254600000000, 0.0031598400000000, 0.0001181300000000 ] - [ 0.0005230100000000, 0.0000035900000000, 0.0013542000000000 ] - [ -0.0027519600000000, -0.0104992200000000, 0.0057877400000000 ] - [ -0.0002233600000000, -0.0001195700000000, 0.0017030500000000 ] - [ -0.0027519600000000, 0.0104992200000000, 0.0057877400000000 ] - [ -0.0002233600000000, 0.0001195700000000, 0.0017030500000000 ] - [ 0.0012258900000000, -0.0011527600000000, -0.0025478900000000 ] - [ -0.0004565600000000, -0.0000945000000000, 0.0010955400000000 ] - [ 0.0011275100000000, 0.0003565600000000, -0.0003514200000000 ] - [ -0.0008935700000000, 0.0001394400000000, 0.0007967100000000 ] - [ -0.0002910200000000, 0.0000000000000000, -0.0010849500000000 ] - [ 0.0000710600000000, 0.0000000000000000, 0.0006298900000000 ] - [ 0.0007649700000000, 0.0000000000000000, 0.0005650600000000 ] - [ -0.0011508100000000, 0.0000000000000000, 0.0011704700000000 ] - [ -0.0015751100000000, -0.0004161900000000, -0.0008665000000000 ] - [ 0.0005153300000000, -0.0001977100000000, 0.0008887400000000 ] - [ -0.0001285700000000, 0.0002951400000000, -0.0008838100000000 ] - [ 0.0001731100000000, 0.0001961800000000, 0.0005526600000000 ] - [ -0.0001285700000000, -0.0002951400000000, -0.0008838100000000 ] - [ 0.0001731100000000, -0.0001961800000000, 0.0005526600000000 ] - [ -0.0015751100000000, 0.0004161900000000, -0.0008665000000000 ] - [ 0.0005153300000000, 0.0001977100000000, 0.0008887400000000 ] - [ -0.0003633100000000, -0.0002028200000000, -0.0004050900000000 ] - [ 0.0000103000000000, -0.0002547200000000, 0.0005740100000000 ] - [ -0.0003633100000000, 0.0002028200000000, -0.0004050900000000 ] - [ 0.0000103000000000, 0.0002547200000000, 0.0005740100000000 ] - [ 0.0011275100000000, -0.0003565600000000, -0.0003514200000000 ] - [ -0.0008935700000000, -0.0001394400000000, 0.0007967100000000 ] - [ -0.0110394800000000, 0.0000000000000000, 0.0354447600000000 ] - [ -0.0000242000000000, 0.0000000000000000, -0.0036555500000000 ] - [ -0.0030945900000000, 0.0000000000000000, 0.0045152700000000 ] - [ 0.0002719700000000, 0.0000000000000000, -0.0022913100000000 ] - [ 0.0008545700000000, 0.0000000000000000, 0.0014433600000000 ] - [ -0.0002778100000000, 0.0000000000000000, -0.0012471300000000 ] - [ -0.0006342700000000, 0.0000000000000000, 0.0008181100000000 ] - [ 0.0005512000000000, 0.0000000000000000, -0.0010662900000000 ] - [ 0.0014582200000000, -0.0005408900000000, 0.0047738600000000 ] - [ -0.0002000100000000, 0.0001109000000000, -0.0023501300000000 ] - [ 0.0014582200000000, 0.0005408900000000, 0.0047738600000000 ] - [ -0.0002000100000000, -0.0001109000000000, -0.0023501300000000 ] - [ -0.0032217400000000, 0.0008401600000000, -0.0035372900000000 ] - [ 0.0045249400000000, -0.0005533000000000, -0.0035003800000000 ] - [ -0.0032217400000000, -0.0008401600000000, -0.0035372900000000 ] - [ 0.0045249400000000, 0.0005533000000000, -0.0035003800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002967400000000, -0.0009589000000000, 0.0003121500000000 ] - [ 0.0000988400000000, -0.0004521500000000, 0.0004639400000000 ] - [ 0.0614567200000000, -0.1413208100000000, -0.1603044700000000 ] - [ 0.0000510400000000, 0.0007208000000000, 0.0007106800000000 ] - [ 0.0001037800000000, -0.0022498300000000, -0.0005759600000000 ] - [ 0.0002259500000000, 0.0000856400000000, 0.0007272200000000 ] - [ 0.0022292200000000, 0.0025727500000000, -0.0002513500000000 ] - [ -0.0002692300000000, -0.0001993200000000, 0.0006288100000000 ] - [ -0.0002967400000000, 0.0009589000000000, 0.0003121500000000 ] - [ 0.0000988400000000, 0.0004521500000000, 0.0004639400000000 ] - [ 0.0022292200000000, -0.0025727500000000, -0.0002513500000000 ] - [ -0.0002692300000000, 0.0001993200000000, 0.0006288100000000 ] - [ 0.0001037800000000, 0.0022498300000000, -0.0005759600000000 ] - [ 0.0002259500000000, -0.0000856400000000, 0.0007272200000000 ] - [ 0.0614567200000000, 0.1413208100000000, -0.1603044700000000 ] - [ 0.0000510400000000, -0.0007208000000000, 0.0007106800000000 ] - [ -0.0004201700000000, -0.0000024700000000, -0.0008390200000000 ] - [ 0.0000027600000000, -0.0005785500000000, 0.0004589600000000 ] - [ 0.0000643300000000, 0.0003978800000000, -0.0000572400000000 ] - [ 0.0000843200000000, 0.0004172800000000, 0.0001586700000000 ] - [ 0.0000971700000000, -0.0005360900000000, -0.0003437400000000 ] - [ 0.0001097600000000, -0.0002072200000000, 0.0003117600000000 ] - [ 0.0001406900000000, 0.0007269100000000, -0.0004722100000000 ] - [ -0.0002770600000000, 0.0001117500000000, 0.0004609400000000 ] - [ -0.0004201700000000, 0.0000024700000000, -0.0008390200000000 ] - [ 0.0000027600000000, 0.0005785500000000, 0.0004589600000000 ] - [ 0.0001406900000000, -0.0007269100000000, -0.0004722100000000 ] - [ -0.0002770600000000, -0.0001117500000000, 0.0004609400000000 ] - [ 0.0000971700000000, 0.0005360900000000, -0.0003437400000000 ] - [ 0.0001097600000000, 0.0002072200000000, 0.0003117600000000 ] - [ 0.0000643300000000, -0.0003978800000000, -0.0000572400000000 ] - [ 0.0000843200000000, -0.0004172800000000, 0.0001586700000000 ] - [ -0.1411907400000000, 0.0000000000000000, 0.3897221600000000 ] - [ 0.0002675600000000, 0.0000000000000000, -0.0014916600000000 ] - [ 0.0002162600000000, 0.0000000000000000, 0.0004232500000000 ] - [ 0.0001126300000000, 0.0000000000000000, -0.0003218000000000 ] - [ -0.0000656000000000, 0.0000000000000000, 0.0013149700000000 ] - [ -0.0002664300000000, 0.0000000000000000, -0.0009393200000000 ] - [ -0.0051382400000000, 0.0000000000000000, -0.0057162200000000 ] - [ 0.0005797200000000, 0.0000000000000000, -0.0017243300000000 ] - [ 0.0001651500000000, 0.0000000000000000, -0.0001937900000000 ] - [ 0.0002967000000000, 0.0000000000000000, -0.0002052900000000 ] - [ 0.0002345600000000, 0.0000000000000000, 0.0022659700000000 ] - [ -0.0000268800000000, 0.0000000000000000, -0.0011786100000000 ] - [ 0.0001000800000000, 0.0000000000000000, -0.0007687300000000 ] - [ -0.0009191600000000, 0.0000000000000000, -0.0007816400000000 ] - [ -0.0003767400000000, 0.0000000000000000, 0.0011055000000000 ] - [ 0.0000485500000000, 0.0000000000000000, -0.0007187600000000 ] - [ -0.0013439700000000, -0.0006533900000000, 0.0024271000000000 ] - [ 0.0003526100000000, 0.0004052700000000, -0.0012329000000000 ] - [ 0.0022751500000000, 0.0000000000000000, -0.0023127600000000 ] - [ -0.0006783400000000, 0.0000000000000000, -0.0009729500000000 ] - [ 0.0001358100000000, 0.0000000000000000, 0.0014772500000000 ] - [ -0.0000055400000000, 0.0000000000000000, -0.0007070400000000 ] - [ 0.0040669300000000, 0.0026934300000000, 0.0000018200000000 ] - [ -0.0006305500000000, -0.0004907800000000, -0.0012281800000000 ] - [ -0.0029201800000000, -0.0055016800000000, -0.0070241900000000 ] - [ -0.0001348400000000, 0.0004518800000000, -0.0017163900000000 ] - [ -0.0029201800000000, 0.0055016800000000, -0.0070241900000000 ] - [ -0.0001348400000000, -0.0004518800000000, -0.0017163900000000 ] - [ 0.0040669300000000, -0.0026934300000000, 0.0000018200000000 ] - [ -0.0006305500000000, 0.0004907800000000, -0.0012281800000000 ] - [ 0.0028738200000000, 0.0100123000000000, -0.0057402300000000 ] - [ 0.0003296200000000, -0.0003783800000000, -0.0015826100000000 ] - [ 0.0028738200000000, -0.0100123000000000, -0.0057402300000000 ] - [ 0.0003296200000000, 0.0003783800000000, -0.0015826100000000 ] - [ -0.0013439700000000, 0.0006533900000000, 0.0024271000000000 ] - [ 0.0003526100000000, -0.0004052700000000, -0.0012329000000000 ] - [ -0.0012408700000000, 0.0001428700000000, 0.0002290800000000 ] - [ 0.0007932000000000, 0.0003567200000000, -0.0009350600000000 ] - [ 0.0002959500000000, 0.0000000000000000, 0.0011300000000000 ] - [ -0.0000703200000000, 0.0000000000000000, -0.0005972100000000 ] - [ -0.0007714300000000, 0.0000000000000000, -0.0006037000000000 ] - [ 0.0011635200000000, 0.0000000000000000, -0.0012254200000000 ] - [ 0.0014830600000000, -0.0000807300000000, 0.0009985000000000 ] - [ -0.0006246700000000, -0.0002999000000000, -0.0007632800000000 ] - [ 0.0002408900000000, 0.0002036300000000, 0.0007598400000000 ] - [ -0.0000661300000000, 0.0003021100000000, -0.0006858100000000 ] - [ 0.0002408900000000, -0.0002036300000000, 0.0007598400000000 ] - [ -0.0000661300000000, -0.0003021100000000, -0.0006858100000000 ] - [ 0.0014830600000000, 0.0000807300000000, 0.0009985000000000 ] - [ -0.0006246700000000, 0.0002999000000000, -0.0007632800000000 ] - [ 0.0004776900000000, -0.0002971400000000, 0.0005391000000000 ] - [ 0.0000993100000000, -0.0002429000000000, -0.0004491500000000 ] - [ 0.0004776900000000, 0.0002971400000000, 0.0005391000000000 ] - [ 0.0000993100000000, 0.0002429000000000, -0.0004491500000000 ] - [ -0.0012408700000000, -0.0001428700000000, 0.0002290800000000 ] - [ 0.0007932000000000, -0.0003567200000000, -0.0009350600000000 ] - [ 0.0121166500000000, 0.0000000000000000, -0.0377104400000000 ] - [ 0.0000389400000000, 0.0000000000000000, 0.0036541800000000 ] - [ 0.0031434900000000, 0.0000000000000000, -0.0045503100000000 ] - [ -0.0002709100000000, 0.0000000000000000, 0.0023056600000000 ] - [ -0.0008690300000000, 0.0000000000000000, -0.0014511100000000 ] - [ 0.0002776300000000, 0.0000000000000000, 0.0012533300000000 ] - [ 0.0006283600000000, 0.0000000000000000, -0.0008304200000000 ] - [ -0.0005582100000000, 0.0000000000000000, 0.0010736400000000 ] - [ -0.0014804400000000, 0.0005467900000000, -0.0048057900000000 ] - [ 0.0001956900000000, -0.0001101600000000, 0.0023625000000000 ] - [ -0.0014804400000000, -0.0005467900000000, -0.0048057900000000 ] - [ 0.0001956900000000, 0.0001101600000000, 0.0023625000000000 ] - [ 0.0032451600000000, -0.0008422800000000, 0.0035477600000000 ] - [ -0.0045622700000000, 0.0005271400000000, 0.0035466000000000 ] - [ 0.0032451600000000, 0.0008422800000000, 0.0035477600000000 ] - [ -0.0045622700000000, -0.0005271400000000, 0.0035466000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005841500000000, -0.0007952700000000, 0.0002780200000000 ] - [ 0.0005353100000000, -0.0007555900000000, 0.0008163900000000 ] - [ -0.0020600800000000, -0.0017768000000000, -0.0008110900000000 ] - [ 0.0001053400000000, 0.0004176200000000, 0.0001487400000000 ] - [ -0.0004662500000000, -0.0009668000000000, -0.0014559900000000 ] - [ 0.0000614300000000, -0.0001503700000000, 0.0004081200000000 ] - [ 0.0053220100000000, -0.0046198400000000, 0.0025933100000000 ] - [ -0.0000078200000000, 0.0003189500000000, 0.0001958000000000 ] - [ 0.0005151500000000, 0.0005251400000000, 0.0001371900000000 ] - [ 0.0003317100000000, 0.0012178900000000, -0.0000802200000000 ] - [ 0.0009178300000000, -0.0006772500000000, -0.0013027500000000 ] - [ -0.0000311900000000, -0.0002936200000000, 0.0001552300000000 ] - [ 0.0007765700000000, 0.0017624800000000, -0.0005510000000000 ] - [ 0.0000069800000000, 0.0003030200000000, 0.0002816100000000 ] - [ 0.0001828800000000, -0.0005250200000000, 0.0004886600000000 ] - [ 0.0000907400000000, -0.0004234400000000, 0.0001266100000000 ] - [ -0.0006651100000000, -0.0000944500000000, -0.0002901900000000 ] - [ -0.0001985300000000, -0.0003743000000000, 0.0000803000000000 ] - [ -0.0001828600000000, 0.0005021800000000, 0.0004917400000000 ] - [ 0.0002977100000000, 0.0000473700000000, -0.0002811400000000 ] - [ -0.0000665500000000, -0.0003275400000000, -0.0003548500000000 ] - [ 0.0001360400000000, -0.0002480400000000, 0.0002214200000000 ] - [ -0.0004686300000000, 0.0001095200000000, 0.0001109100000000 ] - [ -0.0003185000000000, 0.0003081500000000, 0.0000306500000000 ] - [ -0.0012873500000000, 0.0003735600000000, -0.0002199800000000 ] - [ -0.0002050700000000, 0.0003782500000000, 0.0000847800000000 ] - [ -0.0007676400000000, -0.0002589500000000, 0.0002070100000000 ] - [ -0.0003324700000000, -0.0003000400000000, 0.0000364600000000 ] - [ -0.0009995300000000, 0.0026832400000000, -0.0021099900000000 ] - [ 0.0001117800000000, 0.0002754900000000, 0.0002682500000000 ] - [ -0.0002493900000000, -0.0008348000000000, 0.0007341900000000 ] - [ 0.0000419700000000, -0.0002416300000000, -0.0006497100000000 ] - [ 0.0013674200000000, 0.0027681900000000, 0.0011741800000000 ] - [ 0.0001834800000000, 0.0000302900000000, -0.0005106500000000 ] - [ 0.0009748500000000, -0.0011643000000000, 0.0016300800000000 ] - [ 0.0002523400000000, -0.0000903600000000, -0.0004730800000000 ] - [ 0.0012355800000000, -0.0003823700000000, 0.0000851600000000 ] - [ 0.0000234100000000, -0.0000041400000000, -0.0002180400000000 ] - [ -0.0022496600000000, 0.0050654600000000, -0.0027278700000000 ] - [ -0.0004612100000000, -0.0000847700000000, -0.0001687300000000 ] - [ 0.0006127200000000, 0.0001612400000000, -0.0009412700000000 ] - [ 0.0004221600000000, 0.0005897000000000, 0.0010888000000000 ] - [ 0.0023534600000000, -0.0041074000000000, 0.0041818600000000 ] - [ 0.0001990500000000, -0.0000661300000000, -0.0004695700000000 ] - [ -0.0009709000000000, 0.0001303800000000, -0.0002847600000000 ] - [ -0.0018222300000000, -0.0027283500000000, -0.0030686100000000 ] - [ 0.0012229600000000, 0.0004800200000000, -0.0003267000000000 ] - [ 0.0001367200000000, -0.0000011800000000, 0.0000583900000000 ] - [ -0.1068876100000000, 0.0298696300000000, 0.0545671800000000 ] - [ -0.0002188400000000, 0.0002853900000000, -0.0003566300000000 ] - [ 0.0010842200000000, 0.0006968400000000, -0.0002729600000000 ] - [ 0.0003175000000000, -0.0000134800000000, 0.0000462200000000 ] - [ 0.0023497900000000, -0.0126619400000000, -0.0039911400000000 ] - [ -0.0002999800000000, -0.0000296300000000, -0.0002136700000000 ] - [ -0.0049320700000000, -0.0006940600000000, -0.0014921900000000 ] - [ -0.0008070900000000, -0.0001653600000000, -0.0007140300000000 ] - [ 0.0003783600000000, -0.0002222700000000, 0.0009505400000000 ] - [ 0.0003825000000000, 0.0002972600000000, -0.0005216300000000 ] - [ 0.0003304100000000, 0.0000726200000000, 0.0008811700000000 ] - [ 0.0003326500000000, -0.0000953600000000, -0.0012291100000000 ] - [ -0.0019541800000000, 0.0003924900000000, -0.0005217100000000 ] - [ -0.0007656000000000, 0.0000625400000000, -0.0009033100000000 ] - [ 0.0012268100000000, -0.0010696500000000, -0.0006036100000000 ] - [ 0.0001239100000000, -0.0002190000000000, -0.0000035500000000 ] - [ 0.0123891800000000, 0.0014951100000000, -0.0051503600000000 ] - [ 0.0001213100000000, 0.0002198700000000, -0.0000058100000000 ] - [ -0.0035120100000000, -0.0013337300000000, 0.0018283900000000 ] - [ -0.0002115500000000, -0.0002815400000000, -0.0003714100000000 ] - [ 0.0007186900000000, 0.0002336400000000, -0.0004523200000000 ] - [ 0.0007179600000000, 0.0001311700000000, -0.0002072100000000 ] - [ 0.0022993200000000, 0.0089628400000000, -0.0071331200000000 ] - [ -0.0003796000000000, 0.0000411700000000, -0.0001632600000000 ] - [ 0.0004233800000000, 0.0000179100000000, 0.0001372600000000 ] - [ 0.0010301300000000, -0.0005963900000000, -0.0005309500000000 ] - [ 0.0013950200000000, -0.0001255800000000, 0.0007036500000000 ] - [ 0.0002271900000000, -0.0002055600000000, -0.0000251000000000 ] - [ 0.0250437500000000, 0.0011544200000000, 0.0011529900000000 ] - [ -0.0001292100000000, 0.0002708100000000, -0.0003633100000000 ] - [ 0.0004868600000000, 0.0000877900000000, 0.0006658300000000 ] - [ -0.0001356300000000, -0.0002659500000000, -0.0003766700000000 ] - [ 0.0033223100000000, -0.0000119000000000, 0.0011998000000000 ] - [ 0.0002294100000000, 0.0002091100000000, -0.0000397600000000 ] - [ 0.0016146700000000, -0.0008075600000000, -0.0025410700000000 ] - [ -0.0002769800000000, -0.0002803100000000, 0.0005238500000000 ] - [ 0.0009693600000000, 0.0003748800000000, -0.0010298000000000 ] - [ -0.0003313600000000, 0.0002750900000000, 0.0004596700000000 ] - [ 0.0008405700000000, -0.0002073300000000, -0.0004850500000000 ] - [ 0.0008384500000000, -0.0001291400000000, -0.0002173400000000 ] - [ 0.0024123000000000, 0.0000214400000000, -0.0015301100000000 ] - [ 0.0000909500000000, -0.0001714500000000, 0.0017014200000000 ] - [ 0.0171410200000000, -0.0105149800000000, -0.0037786800000000 ] - [ 0.0003724100000000, -0.0000106600000000, 0.0006195700000000 ] - [ -0.0046959300000000, -0.0029956100000000, -0.0016269400000000 ] - [ -0.0003909000000000, -0.0000147900000000, 0.0006953700000000 ] - [ -0.0018986100000000, 0.0004976700000000, 0.0010802100000000 ] - [ -0.0008205300000000, 0.0000410000000000, -0.0008891200000000 ] - [ 0.0036785800000000, 0.0000471900000000, -0.0007794900000000 ] - [ 0.0012514100000000, -0.0000107400000000, 0.0006967300000000 ] - [ 0.0494885700000000, -0.0082192700000000, -0.0319181700000000 ] - [ 0.0012536400000000, -0.0000068600000000, 0.0005583600000000 ] - [ -0.0013508500000000, -0.0000681800000000, -0.0001775700000000 ] - [ -0.0058814500000000, -0.0007553800000000, 0.0029518900000000 ] - [ -0.0013104700000000, 0.0000606700000000, -0.0002262100000000 ] - [ -0.0028829100000000, 0.0002097300000000, 0.0006045500000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008049700000000, 0.0000832600000000, -0.0002941500000000 ] - [ -0.0007563900000000, 0.0000279100000000, -0.0008153400000000 ] - [ 0.0022790900000000, 0.0025254300000000, 0.0008093100000000 ] - [ 0.0001089000000000, 0.0003084700000000, -0.0001558500000000 ] - [ 0.0006805000000000, 0.0002409600000000, 0.0014730600000000 ] - [ 0.0001503600000000, -0.0005784000000000, -0.0004025200000000 ] - [ -0.0056139800000000, 0.0053061600000000, -0.0025352800000000 ] - [ -0.0002077300000000, 0.0004082800000000, -0.0001919100000000 ] - [ -0.0007318700000000, 0.0002008700000000, -0.0001435400000000 ] - [ -0.0005385800000000, -0.0004882100000000, 0.0000760600000000 ] - [ -0.0011291400000000, -0.0000574200000000, 0.0013018800000000 ] - [ -0.0001831500000000, -0.0004351300000000, -0.0001489600000000 ] - [ -0.0005677000000000, -0.0010397300000000, 0.0005553500000000 ] - [ 0.0002054300000000, 0.0004231700000000, -0.0002741500000000 ] - [ 0.0000259700000000, -0.0002037400000000, -0.0005024000000000 ] - [ 0.0001236800000000, -0.0003029200000000, -0.0001332300000000 ] - [ 0.0004500500000000, -0.0006303600000000, 0.0002823200000000 ] - [ -0.0000170300000000, -0.0003521000000000, -0.0000867500000000 ] - [ 0.0003986600000000, 0.0002244500000000, -0.0004976900000000 ] - [ -0.0000802500000000, 0.0006762000000000, 0.0002739700000000 ] - [ 0.0002849000000000, -0.0003971700000000, 0.0003630100000000 ] - [ 0.0000794000000000, -0.0004785000000000, -0.0002143200000000 ] - [ 0.0002538900000000, 0.0006127100000000, -0.0001012200000000 ] - [ 0.0001036800000000, 0.0004185900000000, -0.0000251200000000 ] - [ 0.0010677100000000, 0.0003588100000000, 0.0002157900000000 ] - [ -0.0000102700000000, 0.0003484000000000, -0.0000910800000000 ] - [ 0.0005508000000000, -0.0004657700000000, -0.0001951700000000 ] - [ 0.0001178400000000, -0.0004274900000000, -0.0000311000000000 ] - [ 0.0012159600000000, -0.0019357200000000, 0.0020988500000000 ] - [ 0.0001038600000000, 0.0004508300000000, -0.0002611100000000 ] - [ 0.0004655200000000, 0.0001059300000000, -0.0007382400000000 ] - [ 0.0001758800000000, -0.0004835500000000, 0.0006402800000000 ] - [ -0.0010582600000000, -0.0028018700000000, -0.0013839300000000 ] - [ 0.0001341800000000, -0.0000310400000000, 0.0003051300000000 ] - [ -0.0006640700000000, 0.0011524400000000, -0.0014187300000000 ] - [ 0.0000611800000000, 0.0000897800000000, 0.0006759600000000 ] - [ -0.0015506900000000, 0.0003755600000000, -0.0002888600000000 ] - [ -0.0003395500000000, 0.0000033100000000, 0.0000155500000000 ] - [ 0.0019877200000000, -0.0050226500000000, 0.0028907300000000 ] - [ 0.0001487600000000, 0.0000895200000000, 0.0003806600000000 ] - [ -0.0003015900000000, -0.0001606900000000, 0.0007340200000000 ] - [ -0.0001127800000000, -0.0005850200000000, -0.0012861300000000 ] - [ -0.0020522200000000, 0.0041538400000000, -0.0040140200000000 ] - [ 0.0001180700000000, 0.0000674300000000, 0.0006702100000000 ] - [ 0.0006588600000000, -0.0001375800000000, 0.0000863600000000 ] - [ 0.0015284400000000, 0.0027137200000000, 0.0028423000000000 ] - [ -0.0015372500000000, -0.0004734600000000, 0.0005252600000000 ] - [ -0.0004516000000000, 0.0000014600000000, 0.0001475900000000 ] - [ 0.1051732000000000, -0.0296294200000000, -0.0525550800000000 ] - [ 0.0001135300000000, 0.0002124300000000, 0.0002256600000000 ] - [ -0.0010844000000000, -0.0007086800000000, 0.0003157400000000 ] - [ -0.0003172900000000, 0.0000137300000000, -0.0000093300000000 ] - [ -0.0023704100000000, 0.0125786000000000, 0.0039216500000000 ] - [ 0.0002976700000000, 0.0000291300000000, 0.0001747800000000 ] - [ 0.0048351000000000, 0.0002286200000000, 0.0017637500000000 ] - [ 0.0007004300000000, -0.0003340000000000, 0.0008378300000000 ] - [ -0.0002725900000000, 0.0007243600000000, -0.0010843300000000 ] - [ -0.0002692300000000, 0.0002038900000000, 0.0003925700000000 ] - [ -0.0002208000000000, -0.0005736400000000, -0.0010115000000000 ] - [ -0.0002193700000000, -0.0004081200000000, 0.0011110400000000 ] - [ 0.0018501100000000, 0.0001083000000000, 0.0006544300000000 ] - [ 0.0006574400000000, 0.0004370900000000, 0.0010250300000000 ] - [ -0.0011177600000000, 0.0005774500000000, 0.0007381400000000 ] - [ -0.0000171300000000, -0.0002795200000000, 0.0001326100000000 ] - [ -0.0125553600000000, -0.0010071300000000, 0.0053933000000000 ] - [ -0.0000147000000000, 0.0002782700000000, 0.0001340600000000 ] - [ 0.0034052000000000, 0.0008081600000000, -0.0019491200000000 ] - [ 0.0001063900000000, -0.0002165800000000, 0.0002417200000000 ] - [ -0.0008234800000000, 0.0002661600000000, 0.0003188700000000 ] - [ -0.0008234800000000, 0.0003672600000000, 0.0000793400000000 ] - [ -0.0023226200000000, -0.0089160300000000, 0.0071110100000000 ] - [ 0.0003765600000000, -0.0000408700000000, 0.0001990900000000 ] - [ -0.0004226200000000, -0.0000186300000000, -0.0001758300000000 ] - [ -0.0010313100000000, 0.0006066100000000, 0.0005018300000000 ] - [ -0.0014995700000000, -0.0003718100000000, -0.0005707900000000 ] - [ -0.0003321200000000, -0.0002926500000000, 0.0001549100000000 ] - [ -0.0243418400000000, -0.0006474800000000, -0.0012806700000000 ] - [ 0.0002312600000000, 0.0002270500000000, 0.0002321000000000 ] - [ -0.0003931200000000, -0.0005824800000000, -0.0007977000000000 ] - [ 0.0002375900000000, -0.0002323100000000, 0.0002464400000000 ] - [ -0.0034282800000000, 0.0005092700000000, -0.0010651300000000 ] - [ -0.0003340600000000, 0.0002886200000000, 0.0001675200000000 ] - [ -0.0015132500000000, 0.0003051800000000, 0.0026587900000000 ] - [ 0.0003771600000000, -0.0002180600000000, -0.0003919500000000 ] - [ -0.0008696000000000, 0.0001230400000000, 0.0011615800000000 ] - [ 0.0004313400000000, 0.0002238700000000, -0.0003279600000000 ] - [ -0.0009438500000000, -0.0002922800000000, 0.0003531500000000 ] - [ -0.0009451300000000, -0.0003709800000000, 0.0000926300000000 ] - [ -0.0024404200000000, -0.0000383300000000, 0.0015337100000000 ] - [ -0.0001071700000000, 0.0001762200000000, -0.0016838200000000 ] - [ -0.0177814100000000, 0.0114112500000000, 0.0040237300000000 ] - [ -0.0003766600000000, 0.0000104900000000, -0.0006202700000000 ] - [ 0.0046901200000000, 0.0029613300000000, 0.0016191100000000 ] - [ 0.0003937000000000, 0.0000143200000000, -0.0006959800000000 ] - [ 0.0019044800000000, -0.0004941200000000, -0.0010715500000000 ] - [ 0.0008239300000000, -0.0000401100000000, 0.0008826900000000 ] - [ -0.0036542900000000, -0.0000427300000000, 0.0007661300000000 ] - [ -0.0012436400000000, 0.0000097800000000, -0.0006917100000000 ] - [ -0.0474657800000000, 0.0076079700000000, 0.0294339100000000 ] - [ -0.0012458600000000, 0.0000074400000000, -0.0005533100000000 ] - [ 0.0013455300000000, 0.0000688100000000, 0.0001820100000000 ] - [ 0.0058965700000000, 0.0007674900000000, -0.0029954900000000 ] - [ 0.0013074800000000, -0.0000614300000000, 0.0002316200000000 ] - [ 0.0028736300000000, -0.0002138100000000, -0.0006138400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003287700000000, 0.0007172600000000, -0.0001633600000000 ] - [ -0.0001956700000000, 0.0010921200000000, -0.0006391800000000 ] - [ -0.0015904100000000, 0.0015635600000000, 0.0002425700000000 ] - [ 0.0000847000000000, 0.0004459100000000, 0.0000294500000000 ] - [ 0.0002456300000000, 0.0008440400000000, 0.0005411000000000 ] - [ 0.0002670500000000, -0.0001335200000000, -0.0000539300000000 ] - [ -0.0036425400000000, -0.0020150400000000, 0.0072114500000000 ] - [ -0.0001372800000000, 0.0004024200000000, -0.0000869600000000 ] - [ -0.0000948500000000, 0.0000599800000000, 0.0002957000000000 ] - [ -0.0007119200000000, -0.0014366600000000, 0.0001058900000000 ] - [ 0.0006574900000000, -0.0038805300000000, -0.0024297500000000 ] - [ -0.0000891600000000, -0.0004517500000000, 0.0000212000000000 ] - [ -0.0003418000000000, -0.0009961000000000, 0.0003444300000000 ] - [ 0.0002886700000000, 0.0000963300000000, -0.0000311600000000 ] - [ 0.0000752900000000, -0.0015309800000000, 0.0003882300000000 ] - [ 0.0000850400000000, -0.0004517000000000, 0.0000412100000000 ] - [ -0.0000634900000000, -0.0005527300000000, 0.0000342800000000 ] - [ -0.0000942900000000, -0.0004010000000000, 0.0000265600000000 ] - [ -0.0000580300000000, 0.0000601700000000, 0.0000785000000000 ] - [ 0.0000249300000000, 0.0001938900000000, -0.0001164700000000 ] - [ 0.0003756500000000, -0.0009527200000000, -0.0000631700000000 ] - [ 0.0001122500000000, -0.0004085500000000, -0.0000019100000000 ] - [ -0.0000591100000000, 0.0002577600000000, 0.0000477400000000 ] - [ -0.0001089100000000, 0.0003107200000000, 0.0000110500000000 ] - [ -0.0000178300000000, 0.0005197900000000, 0.0000320700000000 ] - [ -0.0000926800000000, 0.0003978600000000, 0.0000243000000000 ] - [ -0.0000175000000000, -0.0002228600000000, 0.0000451600000000 ] - [ -0.0001045200000000, -0.0003120500000000, 0.0000094600000000 ] - [ 0.0007545700000000, 0.0006813400000000, 0.0000953300000000 ] - [ 0.0001318300000000, 0.0003927400000000, -0.0000230200000000 ] - [ 0.0000173600000000, 0.0000408900000000, -0.0000071700000000 ] - [ 0.0000559200000000, -0.0001560900000000, -0.0000790600000000 ] - [ 0.0028283900000000, 0.0019534100000000, 0.0007928400000000 ] - [ 0.0002287100000000, -0.0000053000000000, -0.0002536100000000 ] - [ -0.0004702000000000, 0.0001537800000000, -0.0000703500000000 ] - [ 0.0000973100000000, 0.0000379000000000, 0.0001536800000000 ] - [ -0.0003756500000000, 0.0000394000000000, -0.0000543300000000 ] - [ -0.0001821600000000, 0.0000022400000000, -0.0001527300000000 ] - [ 0.0041166100000000, 0.0115046400000000, -0.0100268400000000 ] - [ -0.0000833600000000, 0.0001833700000000, 0.0002351700000000 ] - [ 0.0002863200000000, -0.0000534300000000, -0.0002089400000000 ] - [ 0.0004509300000000, -0.0000620300000000, 0.0000029600000000 ] - [ -0.0028104300000000, 0.0020017000000000, -0.0028374500000000 ] - [ -0.0000539900000000, 0.0000103900000000, 0.0003461500000000 ] - [ -0.0000275500000000, -0.0003989700000000, -0.0003026100000000 ] - [ -0.0010755000000000, 0.0031380500000000, 0.0056314400000000 ] - [ -0.0002225500000000, -0.0000782700000000, 0.0001487500000000 ] - [ -0.0001613800000000, -0.0000012200000000, 0.0000961100000000 ] - [ 0.0302381200000000, -0.0674353900000000, -0.0159404600000000 ] - [ -0.0000158200000000, 0.0001438800000000, -0.0001096400000000 ] - [ 0.0001062900000000, -0.0000647600000000, 0.0000383700000000 ] - [ -0.0000380500000000, 0.0000319900000000, -0.0000412500000000 ] - [ -0.0084393400000000, 0.0161440600000000, 0.0062650400000000 ] - [ -0.0000073400000000, 0.0000055800000000, -0.0000595400000000 ] - [ 0.0004160000000000, -0.0027303600000000, 0.0067927300000000 ] - [ -0.0001332400000000, -0.0011820300000000, -0.0001004300000000 ] - [ 0.0000048200000000, 0.0009490800000000, -0.0003708300000000 ] - [ 0.0005202000000000, 0.0009464000000000, -0.0001857900000000 ] - [ 0.0002102900000000, -0.0008736600000000, -0.0002402900000000 ] - [ 0.0003710200000000, -0.0008705500000000, -0.0000722800000000 ] - [ 0.0000898000000000, 0.0018378700000000, 0.0000846700000000 ] - [ -0.0002353100000000, 0.0013924600000000, -0.0002189100000000 ] - [ -0.0007785400000000, 0.0013311100000000, 0.0004644200000000 ] - [ 0.0000816900000000, -0.0001729200000000, -0.0000304500000000 ] - [ -0.0011813300000000, -0.0019660000000000, 0.0005925500000000 ] - [ 0.0000806600000000, 0.0001622900000000, -0.0000013000000000 ] - [ 0.0010257800000000, 0.0086486600000000, 0.0002144800000000 ] - [ -0.0000196900000000, -0.0001396200000000, -0.0001295300000000 ] - [ -0.0001708200000000, 0.0003729900000000, -0.0000380800000000 ] - [ -0.0000703700000000, 0.0003729100000000, -0.0000743200000000 ] - [ 0.0069573500000000, 0.0060090500000000, -0.0084194600000000 ] - [ 0.0000569600000000, -0.0000016700000000, 0.0001434800000000 ] - [ -0.0001068300000000, -0.0000388100000000, -0.0002189000000000 ] - [ -0.0001563800000000, 0.0000276900000000, 0.0001011600000000 ] - [ -0.0001777100000000, -0.0000801100000000, 0.0000732600000000 ] - [ -0.0000956800000000, -0.0002020000000000, 0.0000009900000000 ] - [ -0.0009173200000000, -0.0038093200000000, 0.0000329200000000 ] - [ 0.0000313000000000, 0.0001824300000000, -0.0000952500000000 ] - [ 0.0003936400000000, 0.0012917200000000, 0.0000126000000000 ] - [ 0.0000362700000000, -0.0001851700000000, -0.0000978500000000 ] - [ -0.0003164300000000, 0.0001059300000000, 0.0000299500000000 ] - [ -0.0000918300000000, 0.0001990700000000, 0.0000078400000000 ] - [ -0.0005109500000000, -0.0012160000000000, 0.0007114900000000 ] - [ 0.0000228400000000, -0.0004089400000000, -0.0000238700000000 ] - [ -0.0000712900000000, 0.0017262800000000, 0.0006379900000000 ] - [ 0.0000287800000000, 0.0004102700000000, -0.0000003800000000 ] - [ -0.0001738500000000, -0.0003742400000000, -0.0000256800000000 ] - [ -0.0000956900000000, -0.0003741600000000, -0.0000755800000000 ] - [ -0.0009383500000000, -0.0009825200000000, -0.0014943000000000 ] - [ -0.0011231100000000, 0.0003467200000000, 0.0029778600000000 ] - [ -0.0123905200000000, 0.0193308100000000, 0.0026936900000000 ] - [ -0.0000723100000000, 0.0000191300000000, 0.0000901800000000 ] - [ -0.0003095200000000, 0.0003100500000000, -0.0001359600000000 ] - [ 0.0000342000000000, 0.0000103600000000, 0.0001193300000000 ] - [ 0.0005290400000000, -0.0001455800000000, -0.0004432800000000 ] - [ 0.0002164200000000, -0.0000122100000000, 0.0003553700000000 ] - [ -0.0025380500000000, -0.0108493000000000, 0.0000597400000000 ] - [ 0.0000652200000000, -0.0003438400000000, 0.0001742800000000 ] - [ -0.0092097300000000, 0.0192058700000000, 0.0070709400000000 ] - [ 0.0000329200000000, 0.0003447100000000, 0.0001720800000000 ] - [ 0.0001171500000000, 0.0002499800000000, 0.0001652200000000 ] - [ 0.0003833600000000, 0.0007966300000000, -0.0006048100000000 ] - [ 0.0002162400000000, -0.0002251300000000, 0.0002852500000000 ] - [ 0.0001459400000000, -0.0008218500000000, -0.0005502000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001090200000000, -0.0014285400000000, 0.0001457300000000 ] - [ -0.0000238200000000, -0.0018119200000000, 0.0006372700000000 ] - [ 0.0018014000000000, -0.0008532500000000, -0.0002508600000000 ] - [ 0.0001311300000000, 0.0002783800000000, -0.0000387500000000 ] - [ -0.0000389000000000, -0.0015623300000000, -0.0005374000000000 ] - [ -0.0000509900000000, -0.0005922300000000, 0.0000592200000000 ] - [ 0.0034437700000000, 0.0026362400000000, -0.0071863800000000 ] - [ -0.0000777600000000, 0.0003262000000000, 0.0000885700000000 ] - [ -0.0001205700000000, 0.0006696600000000, -0.0003006400000000 ] - [ 0.0004965500000000, 0.0021661100000000, -0.0001126000000000 ] - [ -0.0008722500000000, 0.0031607000000000, 0.0024358300000000 ] - [ -0.0001243600000000, -0.0002769500000000, -0.0000168200000000 ] - [ 0.0005566000000000, 0.0017236000000000, -0.0003387500000000 ] - [ -0.0000725700000000, 0.0006327000000000, 0.0000351300000000 ] - [ 0.0001447200000000, 0.0008030900000000, -0.0003906200000000 ] - [ 0.0001308200000000, -0.0002713700000000, -0.0000505200000000 ] - [ -0.0001514700000000, -0.0001726600000000, -0.0000400500000000 ] - [ -0.0001207000000000, -0.0003235000000000, -0.0000341000000000 ] - [ 0.0002723900000000, 0.0006694000000000, -0.0000840700000000 ] - [ 0.0001882100000000, 0.0005342800000000, 0.0001096100000000 ] - [ -0.0001650300000000, 0.0002258100000000, 0.0000682100000000 ] - [ 0.0001023500000000, -0.0003177200000000, 0.0000076100000000 ] - [ -0.0001565800000000, 0.0004688600000000, -0.0000400700000000 ] - [ -0.0001051800000000, 0.0004168900000000, -0.0000046600000000 ] - [ -0.0001932800000000, 0.0002027900000000, -0.0000395300000000 ] - [ -0.0001222000000000, 0.0003285300000000, -0.0000315600000000 ] - [ -0.0001957500000000, -0.0005004700000000, -0.0000386100000000 ] - [ -0.0001097600000000, -0.0004130100000000, -0.0000023300000000 ] - [ -0.0005369500000000, 0.0000274700000000, -0.0000764600000000 ] - [ 0.0000834700000000, 0.0003346000000000, 0.0000277300000000 ] - [ 0.0001991800000000, -0.0007630400000000, -0.0000024800000000 ] - [ 0.0001596600000000, -0.0005684300000000, 0.0000757700000000 ] - [ -0.0025498900000000, -0.0019596900000000, -0.0010142200000000 ] - [ 0.0000826100000000, 0.0000068700000000, 0.0000553600000000 ] - [ 0.0007833900000000, -0.0001425100000000, 0.0002646600000000 ] - [ 0.0002148500000000, -0.0000355800000000, 0.0000509100000000 ] - [ 0.0000616700000000, -0.0000341300000000, -0.0001450700000000 ] - [ -0.0001299900000000, -0.0000016000000000, -0.0000474100000000 ] - [ -0.0045272400000000, -0.0117006400000000, 0.0104879400000000 ] - [ -0.0002267200000000, -0.0001764400000000, -0.0000227600000000 ] - [ 0.0000236500000000, 0.0000510800000000, 0.0000077000000000 ] - [ -0.0001380300000000, 0.0000571800000000, -0.0002101400000000 ] - [ 0.0030985300000000, -0.0020113400000000, 0.0030188100000000 ] - [ 0.0003637600000000, -0.0000102800000000, -0.0001416500000000 ] - [ -0.0002819300000000, 0.0003917900000000, 0.0001073200000000 ] - [ 0.0007484600000000, -0.0031376400000000, -0.0057763300000000 ] - [ -0.0000931500000000, 0.0000745200000000, 0.0000565300000000 ] - [ -0.0001500300000000, 0.0000017400000000, 0.0001064000000000 ] - [ -0.0292594900000000, 0.0671588500000000, 0.0152604400000000 ] - [ -0.0000888700000000, 0.0003544600000000, -0.0000158700000000 ] - [ -0.0001117100000000, 0.0000713500000000, -0.0000039500000000 ] - [ 0.0000372200000000, -0.0000299800000000, 0.0000793600000000 ] - [ 0.0086489400000000, -0.0163799800000000, -0.0064365000000000 ] - [ 0.0000094700000000, -0.0000042000000000, 0.0000255900000000 ] - [ -0.0005072300000000, 0.0023005700000000, -0.0065729000000000 ] - [ 0.0000347200000000, 0.0006882400000000, 0.0002373500000000 ] - [ 0.0000989600000000, -0.0004498900000000, 0.0002410500000000 ] - [ -0.0004261700000000, -0.0004526000000000, 0.0000594800000000 ] - [ -0.0001014400000000, 0.0003751600000000, 0.0001141600000000 ] - [ -0.0002746800000000, 0.0003782400000000, -0.0000575400000000 ] - [ -0.0001947700000000, -0.0013389400000000, 0.0000329300000000 ] - [ 0.0001388800000000, -0.0008983200000000, 0.0003597900000000 ] - [ 0.0008693300000000, -0.0018254700000000, -0.0003339400000000 ] - [ 0.0000220600000000, -0.0003242600000000, 0.0001626200000000 ] - [ 0.0013208800000000, 0.0024634400000000, -0.0004846200000000 ] - [ 0.0000228600000000, 0.0003363900000000, 0.0001331300000000 ] - [ -0.0011168200000000, -0.0090243600000000, -0.0003598600000000 ] - [ -0.0000850100000000, -0.0003574300000000, 0.0000060600000000 ] - [ 0.0000653700000000, 0.0001257500000000, -0.0000897800000000 ] - [ -0.0000370900000000, 0.0001257700000000, -0.0000559700000000 ] - [ -0.0068818700000000, -0.0060263100000000, 0.0083580900000000 ] - [ -0.0000545900000000, 0.0000017200000000, -0.0001059500000000 ] - [ 0.0001064100000000, 0.0000382200000000, 0.0001844700000000 ] - [ 0.0001531200000000, -0.0000320200000000, -0.0001398700000000 ] - [ 0.0000688700000000, -0.0004185600000000, 0.0000541500000000 ] - [ -0.0000086200000000, -0.0002949200000000, 0.0001299700000000 ] - [ 0.0008840300000000, 0.0043088100000000, -0.0001733100000000 ] - [ 0.0000741600000000, 0.0003158800000000, -0.0000321700000000 ] - [ -0.0002771400000000, -0.0017997200000000, -0.0001399500000000 ] - [ 0.0000692600000000, -0.0003116900000000, -0.0000283600000000 ] - [ 0.0002051900000000, 0.0003943100000000, 0.0000932900000000 ] - [ -0.0000121000000000, 0.0002992400000000, 0.0001217000000000 ] - [ 0.0006013000000000, 0.0007263900000000, -0.0005678600000000 ] - [ 0.0000846100000000, -0.0000873100000000, 0.0001509700000000 ] - [ 0.0001799200000000, -0.0012328300000000, -0.0005150600000000 ] - [ 0.0000793000000000, 0.0000884000000000, 0.0001277900000000 ] - [ 0.0000677600000000, -0.0001228500000000, -0.0000996400000000 ] - [ -0.0000102900000000, -0.0001228500000000, -0.0000554000000000 ] - [ 0.0009202100000000, 0.0009575300000000, 0.0015003000000000 ] - [ 0.0011356400000000, -0.0003552000000000, -0.0030100000000000 ] - [ 0.0113505200000000, -0.0183874000000000, -0.0023719600000000 ] - [ 0.0000708700000000, -0.0000177600000000, -0.0000986000000000 ] - [ 0.0003250000000000, -0.0002825300000000, 0.0001447600000000 ] - [ -0.0000333700000000, -0.0000089200000000, -0.0001238500000000 ] - [ -0.0005250300000000, 0.0001388800000000, 0.0004431900000000 ] - [ -0.0002163800000000, 0.0000114800000000, -0.0003533500000000 ] - [ 0.0025051700000000, 0.0108789400000000, -0.0000142700000000 ] - [ -0.0000747900000000, 0.0003459200000000, -0.0001844500000000 ] - [ 0.0091566300000000, -0.0190771400000000, -0.0070009600000000 ] - [ -0.0000403800000000, -0.0003445800000000, -0.0001787400000000 ] - [ -0.0001166700000000, -0.0002482000000000, -0.0001719800000000 ] - [ -0.0003750800000000, -0.0008018600000000, 0.0006220000000000 ] - [ -0.0002136000000000, 0.0002257100000000, -0.0002885200000000 ] - [ -0.0001245900000000, 0.0008251800000000, 0.0005510900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009478500000000, 0.0018436800000000, -0.0020055600000000 ] - [ 0.0001465400000000, 0.0000098500000000, -0.0026839800000000 ] - [ -0.0000280300000000, 0.0012200000000000, 0.0020254300000000 ] - [ 0.0001351300000000, 0.0000904300000000, -0.0005530000000000 ] - [ -0.0010895400000000, -0.0002381400000000, -0.0001247300000000 ] - [ 0.0003946200000000, -0.0005460100000000, -0.0005817100000000 ] - [ 0.0022502400000000, 0.0109321600000000, -0.0023067200000000 ] - [ -0.0001383100000000, 0.0006588300000000, -0.0009726600000000 ] - [ -0.0002991500000000, 0.0005728200000000, -0.0002601400000000 ] - [ -0.0014197400000000, -0.0010622700000000, -0.0001355100000000 ] - [ -0.0013383800000000, 0.0010152700000000, 0.0035625300000000 ] - [ 0.0000464600000000, -0.0008281700000000, -0.0005761900000000 ] - [ 0.0004199700000000, 0.0009019800000000, -0.0001938800000000 ] - [ 0.0004238100000000, 0.0004766300000000, -0.0005363100000000 ] - [ 0.0005406900000000, -0.0007710900000000, 0.0011597200000000 ] - [ 0.0001297400000000, -0.0001092200000000, -0.0005231100000000 ] - [ 0.0000639000000000, -0.0006024200000000, 0.0004640600000000 ] - [ -0.0001054700000000, -0.0002083800000000, -0.0003424900000000 ] - [ 0.0005060900000000, 0.0003508800000000, -0.0004033700000000 ] - [ -0.0001149200000000, 0.0003010400000000, -0.0000948600000000 ] - [ 0.0000958500000000, 0.0000432500000000, 0.0007933300000000 ] - [ 0.0000808600000000, -0.0005983200000000, -0.0004500100000000 ] - [ 0.0000231000000000, 0.0003899900000000, 0.0000731300000000 ] - [ -0.0000510400000000, 0.0004526800000000, -0.0001947700000000 ] - [ 0.0001510000000000, 0.0006323200000000, 0.0005138800000000 ] - [ -0.0001088300000000, 0.0002031200000000, -0.0003531500000000 ] - [ 0.0000867500000000, -0.0003274000000000, 0.0001161600000000 ] - [ -0.0000533900000000, -0.0004723800000000, -0.0002081200000000 ] - [ -0.0002502900000000, -0.0000802300000000, 0.0010219600000000 ] - [ 0.0001411300000000, 0.0005582900000000, -0.0005188000000000 ] - [ 0.0006540700000000, -0.0000198600000000, -0.0005899300000000 ] - [ -0.0003130900000000, -0.0004036100000000, -0.0001759300000000 ] - [ 0.0011639200000000, 0.0008920800000000, -0.0025828900000000 ] - [ -0.0000395500000000, -0.0000137400000000, 0.0010616900000000 ] - [ 0.0004895600000000, -0.0000451700000000, -0.0008364000000000 ] - [ 0.0000120600000000, 0.0001064900000000, 0.0009348700000000 ] - [ -0.0006498500000000, 0.0000394900000000, -0.0009199400000000 ] - [ -0.0001246800000000, -0.0000079300000000, 0.0005151700000000 ] - [ -0.0033669900000000, -0.0134713400000000, 0.0058986600000000 ] - [ -0.0000121100000000, 0.0007013300000000, 0.0017493600000000 ] - [ -0.0004459700000000, -0.0001713100000000, 0.0007588500000000 ] - [ 0.0007747600000000, 0.0001218600000000, -0.0003920600000000 ] - [ 0.0026782800000000, -0.0024682000000000, 0.0001766500000000 ] - [ -0.0001531200000000, 0.0000166600000000, 0.0013859800000000 ] - [ 0.0005516800000000, -0.0011838500000000, 0.0015376800000000 ] - [ -0.0013662800000000, 0.0070852700000000, 0.0068649800000000 ] - [ -0.0005675200000000, -0.0000455600000000, -0.0003561100000000 ] - [ -0.0002368400000000, 0.0000099000000000, 0.0006083700000000 ] - [ 0.0523396900000000, -0.0149842300000000, -0.0898077700000000 ] - [ -0.0003446100000000, 0.0002023500000000, 0.0013775900000000 ] - [ -0.0006557600000000, -0.0003147900000000, -0.0002553800000000 ] - [ 0.0000899500000000, 0.0000869700000000, 0.0004620500000000 ] - [ -0.0030836100000000, 0.0073563200000000, -0.0011834000000000 ] - [ 0.0002517600000000, -0.0000191900000000, 0.0008557700000000 ] - [ 0.0015696800000000, 0.0063483700000000, 0.0222510900000000 ] - [ 0.0007250400000000, -0.0004192100000000, 0.0022240100000000 ] - [ 0.0005121900000000, 0.0001247000000000, 0.0003065600000000 ] - [ -0.0009699300000000, -0.0000572900000000, 0.0002966500000000 ] - [ 0.0012221300000000, -0.0002403100000000, 0.0005425100000000 ] - [ -0.0008986300000000, -0.0000716300000000, 0.0005326400000000 ] - [ 0.0005358000000000, 0.0002227100000000, -0.0001823300000000 ] - [ 0.0009147900000000, 0.0005408200000000, 0.0022460800000000 ] - [ -0.0006153300000000, 0.0001472500000000, -0.0010897300000000 ] - [ -0.0000158300000000, -0.0003463200000000, 0.0008997700000000 ] - [ -0.0052154900000000, -0.0002874400000000, -0.0004663500000000 ] - [ -0.0000178500000000, 0.0003169200000000, 0.0009850800000000 ] - [ 0.0018357100000000, -0.0005601500000000, -0.0040924100000000 ] - [ -0.0003596600000000, -0.0001817600000000, 0.0013202400000000 ] - [ -0.0001965100000000, 0.0002394600000000, 0.0000849300000000 ] - [ -0.0004365500000000, 0.0002755000000000, 0.0000776000000000 ] - [ -0.0074153100000000, -0.0113213600000000, 0.0057982800000000 ] - [ 0.0003711500000000, 0.0000398800000000, 0.0009268500000000 ] - [ 0.0001308900000000, -0.0001001400000000, 0.0003707400000000 ] - [ -0.0006110500000000, 0.0002525600000000, -0.0000696200000000 ] - [ -0.0006898300000000, -0.0002401700000000, -0.0007302700000000 ] - [ 0.0000385400000000, -0.0003142200000000, 0.0006332500000000 ] - [ -0.0012307300000000, 0.0003519600000000, -0.0045054800000000 ] - [ 0.0003508400000000, 0.0002170700000000, 0.0008581700000000 ] - [ -0.0006829300000000, -0.0003268000000000, -0.0018964800000000 ] - [ 0.0003645100000000, -0.0002141000000000, 0.0008092700000000 ] - [ -0.0011869300000000, 0.0002811900000000, -0.0007885400000000 ] - [ 0.0000523400000000, 0.0003062800000000, 0.0006540800000000 ] - [ -0.0025420400000000, 0.0003890100000000, 0.0009979600000000 ] - [ 0.0005116900000000, -0.0003372400000000, 0.0005057900000000 ] - [ -0.0010442800000000, -0.0003246500000000, 0.0004770600000000 ] - [ 0.0004471400000000, 0.0003138700000000, 0.0003980100000000 ] - [ -0.0002081000000000, -0.0002387700000000, 0.0001151300000000 ] - [ -0.0004696400000000, -0.0002870100000000, 0.0001067200000000 ] - [ -0.0036435900000000, -0.0030924400000000, -0.0004792800000000 ] - [ 0.0016278100000000, 0.0000610900000000, -0.0039646600000000 ] - [ -0.0027391500000000, 0.0019486500000000, 0.0099697100000000 ] - [ -0.0003474600000000, 0.0000554100000000, -0.0026208500000000 ] - [ 0.0008726300000000, 0.0001366200000000, 0.0021374500000000 ] - [ 0.0001102600000000, 0.0000202100000000, -0.0015515700000000 ] - [ 0.0014562700000000, -0.0004054400000000, -0.0001945600000000 ] - [ -0.0002382400000000, 0.0000811400000000, -0.0003379000000000 ] - [ -0.0009302500000000, 0.0021658500000000, 0.0046128300000000 ] - [ -0.0011629600000000, 0.0000458400000000, -0.0030124900000000 ] - [ -0.0302208500000000, 0.0059875500000000, 0.0474729000000000 ] - [ -0.0011643300000000, -0.0000927700000000, -0.0033154200000000 ] - [ -0.0005550400000000, 0.0000511100000000, -0.0016278400000000 ] - [ 0.0031052600000000, 0.0001683000000000, -0.0001265600000000 ] - [ -0.0002781700000000, 0.0000226000000000, -0.0013138300000000 ] - [ 0.0019953400000000, 0.0000681300000000, 0.0009558100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007402900000000, -0.0025921400000000, 0.0020082400000000 ] - [ -0.0003575300000000, -0.0007383600000000, 0.0026574500000000 ] - [ 0.0002273200000000, -0.0005028000000000, -0.0020258700000000 ] - [ 0.0000818900000000, 0.0006349600000000, 0.0005462100000000 ] - [ 0.0013058500000000, -0.0004956000000000, 0.0001218800000000 ] - [ -0.0001767000000000, -0.0001804300000000, 0.0005892300000000 ] - [ -0.0024613700000000, -0.0101245200000000, 0.0023778400000000 ] - [ -0.0000747800000000, 0.0000690000000000, 0.0009829600000000 ] - [ 0.0000847800000000, 0.0001507000000000, 0.0002482300000000 ] - [ 0.0011904700000000, 0.0017881500000000, 0.0001405400000000 ] - [ 0.0011104400000000, -0.0017437800000000, -0.0035185700000000 ] - [ -0.0002613700000000, 0.0001011600000000, 0.0005820400000000 ] - [ -0.0002044900000000, -0.0001664500000000, 0.0001980100000000 ] - [ -0.0002054800000000, 0.0002494700000000, 0.0005432100000000 ] - [ -0.0003244000000000, 0.0000431100000000, -0.0011567600000000 ] - [ 0.0000873200000000, -0.0006165300000000, 0.0005162100000000 ] - [ -0.0002783000000000, -0.0001245600000000, -0.0004690200000000 ] - [ -0.0001092800000000, -0.0005183100000000, 0.0003363700000000 ] - [ -0.0002920200000000, 0.0003743000000000, 0.0003955300000000 ] - [ 0.0003285600000000, 0.0004269200000000, 0.0000909300000000 ] - [ 0.0001191400000000, -0.0007696900000000, -0.0007826900000000 ] - [ 0.0001337000000000, -0.0001292800000000, 0.0004568400000000 ] - [ -0.0002388700000000, 0.0003372400000000, -0.0000669300000000 ] - [ -0.0001631900000000, 0.0002733600000000, 0.0002038200000000 ] - [ -0.0003629800000000, 0.0000917300000000, -0.0005201000000000 ] - [ -0.0001058600000000, 0.0005235500000000, 0.0003473400000000 ] - [ -0.0003015100000000, -0.0004005200000000, -0.0001112400000000 ] - [ -0.0001610600000000, -0.0002538000000000, 0.0002176900000000 ] - [ 0.0004665400000000, 0.0007952100000000, -0.0010010800000000 ] - [ 0.0000728800000000, 0.0001691600000000, 0.0005260200000000 ] - [ -0.0004409700000000, -0.0007076300000000, 0.0005827700000000 ] - [ 0.0005256100000000, -0.0003252600000000, 0.0001731800000000 ] - [ -0.0008379200000000, -0.0008815900000000, 0.0023835700000000 ] - [ 0.0003549400000000, 0.0000132600000000, -0.0012661200000000 ] - [ -0.0001721500000000, 0.0000501400000000, 0.0010305700000000 ] - [ 0.0003080400000000, -0.0001074600000000, -0.0007270400000000 ] - [ 0.0003315700000000, -0.0000380800000000, 0.0007205900000000 ] - [ -0.0001913200000000, 0.0000071900000000, -0.0007191700000000 ] - [ 0.0029957200000000, 0.0132245600000000, -0.0056220700000000 ] - [ -0.0003056700000000, -0.0007079400000000, -0.0015435200000000 ] - [ 0.0007628900000000, 0.0001717600000000, -0.0009615900000000 ] - [ -0.0004537700000000, -0.0001237500000000, 0.0001794000000000 ] - [ -0.0023689000000000, 0.0024683700000000, 0.0000450700000000 ] - [ 0.0004651100000000, -0.0000168800000000, -0.0011799800000000 ] - [ -0.0008734400000000, 0.0011961000000000, -0.0017413500000000 ] - [ 0.0010153300000000, -0.0069575500000000, -0.0069536100000000 ] - [ 0.0002500600000000, 0.0000432900000000, 0.0005695500000000 ] - [ -0.0000772800000000, -0.0000101400000000, -0.0004046000000000 ] - [ -0.0547837800000000, 0.0162176600000000, 0.0916533900000000 ] - [ 0.0002401200000000, 0.0002965900000000, -0.0015086600000000 ] - [ 0.0006535400000000, 0.0003171300000000, 0.0002898600000000 ] - [ -0.0000908800000000, -0.0000876900000000, -0.0004196000000000 ] - [ 0.0030781700000000, -0.0073283100000000, 0.0011929700000000 ] - [ -0.0002482600000000, 0.0000182600000000, -0.0008930700000000 ] - [ -0.0016836100000000, -0.0070200800000000, -0.0226626200000000 ] - [ -0.0008262900000000, -0.0000799900000000, -0.0020845500000000 ] - [ -0.0004064100000000, 0.0003698800000000, -0.0004271800000000 ] - [ 0.0010654600000000, 0.0005531100000000, -0.0004300200000000 ] - [ -0.0011223400000000, -0.0002550300000000, -0.0006636300000000 ] - [ 0.0009943700000000, -0.0004246400000000, -0.0006666900000000 ] - [ -0.0006375700000000, 0.0002743500000000, 0.0003251200000000 ] - [ -0.0010131400000000, -0.0000396300000000, -0.0021066300000000 ] - [ 0.0007235600000000, -0.0006507900000000, 0.0012105900000000 ] - [ 0.0001185800000000, -0.0001519000000000, -0.0007649100000000 ] - [ 0.0053242200000000, 0.0007896400000000, 0.0005567800000000 ] - [ 0.0001202200000000, 0.0001810200000000, -0.0008519800000000 ] - [ -0.0019418500000000, 0.0000156800000000, 0.0039537900000000 ] - [ 0.0002556500000000, -0.0003179300000000, -0.0014478200000000 ] - [ 0.0000906300000000, 0.0002584900000000, -0.0002102600000000 ] - [ 0.0003305200000000, 0.0002229900000000, -0.0002113700000000 ] - [ 0.0075271900000000, 0.0114542100000000, -0.0058124800000000 ] - [ -0.0003676000000000, -0.0000392800000000, -0.0008873200000000 ] - [ -0.0001307400000000, 0.0001003500000000, -0.0004037200000000 ] - [ 0.0006098400000000, -0.0002554200000000, 0.0000261100000000 ] - [ 0.0005831200000000, -0.0002596400000000, 0.0008589000000000 ] - [ -0.0001429700000000, -0.0001844300000000, -0.0005000400000000 ] - [ 0.0012071700000000, 0.0001445300000000, 0.0043700000000000 ] - [ -0.0002426700000000, 0.0002812100000000, -0.0009868200000000 ] - [ 0.0007857400000000, -0.0001732800000000, 0.0017687900000000 ] - [ -0.0002566900000000, -0.0002846600000000, -0.0009367100000000 ] - [ 0.0010767400000000, 0.0002180600000000, 0.0009136600000000 ] - [ -0.0001565000000000, 0.0001915500000000, -0.0005229300000000 ] - [ 0.0026596500000000, -0.0008909200000000, -0.0008589900000000 ] - [ -0.0004001000000000, -0.0001615100000000, -0.0003783300000000 ] - [ 0.0011492000000000, 0.0008287100000000, -0.0003387500000000 ] - [ -0.0003364900000000, 0.0001847100000000, -0.0002716200000000 ] - [ 0.0001024400000000, -0.0002597000000000, -0.0002386000000000 ] - [ 0.0003645000000000, -0.0002123600000000, -0.0002407100000000 ] - [ 0.0036666200000000, 0.0031122000000000, 0.0004627900000000 ] - [ -0.0016140300000000, -0.0000622500000000, 0.0039500000000000 ] - [ 0.0027379400000000, -0.0019652000000000, -0.0099699800000000 ] - [ 0.0003517200000000, -0.0000567000000000, 0.0026206500000000 ] - [ -0.0008574700000000, -0.0001201100000000, -0.0021277100000000 ] - [ -0.0001121100000000, -0.0000206500000000, 0.0015484100000000 ] - [ -0.0014565800000000, 0.0004068200000000, 0.0001870800000000 ] - [ 0.0002359100000000, -0.0000813400000000, 0.0003459900000000 ] - [ 0.0009407300000000, -0.0021790600000000, -0.0046433700000000 ] - [ 0.0011516300000000, -0.0000459000000000, 0.0030101900000000 ] - [ 0.0326158100000000, -0.0065769500000000, -0.0492277800000000 ] - [ 0.0011530000000000, 0.0000922200000000, 0.0033125200000000 ] - [ 0.0005599100000000, -0.0000521000000000, 0.0016192000000000 ] - [ -0.0030991600000000, -0.0001734700000000, 0.0001526500000000 ] - [ 0.0002809400000000, -0.0000226000000000, 0.0013031400000000 ] - [ -0.0019854200000000, -0.0000654900000000, -0.0009376900000000 ]- atom: 51 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001923900000000, -0.0003845500000000, 0.0000604500000000 ] - [ -0.0005294200000000, -0.0003391900000000, -0.0001851200000000 ] - [ -0.0001048100000000, -0.0000691100000000, 0.0012361400000000 ] - [ 0.0002308800000000, 0.0002437900000000, -0.0002246600000000 ] - [ 0.0002486100000000, -0.0002596600000000, 0.0002320700000000 ] - [ 0.0000535700000000, -0.0014909100000000, -0.0009039400000000 ] - [ -0.0008116000000000, -0.0002188900000000, 0.0004109000000000 ] - [ -0.0001882900000000, 0.0003577300000000, -0.0000337200000000 ] - [ -0.0001923900000000, 0.0003845500000000, 0.0000604500000000 ] - [ -0.0005294200000000, 0.0003391900000000, -0.0001851200000000 ] - [ -0.0008116000000000, 0.0002188900000000, 0.0004109000000000 ] - [ -0.0001882900000000, -0.0003577300000000, -0.0000337200000000 ] - [ 0.0002486100000000, 0.0002596600000000, 0.0002320700000000 ] - [ 0.0000535700000000, 0.0014909100000000, -0.0009039400000000 ] - [ -0.0001048100000000, 0.0000691100000000, 0.0012361400000000 ] - [ 0.0002308800000000, -0.0002437900000000, -0.0002246600000000 ] - [ -0.0003251100000000, -0.0007841400000000, -0.0012446600000000 ] - [ 0.0000151800000000, -0.0004823800000000, 0.0002191400000000 ] - [ 0.0000223600000000, 0.0003419600000000, -0.0000663800000000 ] - [ -0.0003149800000000, 0.0003867100000000, 0.0001780500000000 ] - [ -0.0005961800000000, -0.0009399900000000, -0.0004018600000000 ] - [ 0.0000264200000000, -0.0003687500000000, 0.0000408200000000 ] - [ 0.0000329200000000, 0.0004660300000000, -0.0002249100000000 ] - [ -0.0001611900000000, -0.0007644800000000, 0.0009115700000000 ] - [ -0.0003251100000000, 0.0007841400000000, -0.0012446600000000 ] - [ 0.0000151800000000, 0.0004823800000000, 0.0002191400000000 ] - [ 0.0000329200000000, -0.0004660300000000, -0.0002249100000000 ] - [ -0.0001611900000000, 0.0007644800000000, 0.0009115700000000 ] - [ -0.0005961800000000, 0.0009399900000000, -0.0004018600000000 ] - [ 0.0000264200000000, 0.0003687500000000, 0.0000408200000000 ] - [ 0.0000223600000000, -0.0003419600000000, -0.0000663800000000 ] - [ -0.0003149800000000, -0.0003867100000000, 0.0001780500000000 ] - [ 0.0010221900000000, 0.0000000000000000, -0.0023900200000000 ] - [ 0.0000223100000000, 0.0000000000000000, 0.0005765000000000 ] - [ 0.0030258800000000, 0.0000000000000000, 0.0002407300000000 ] - [ 0.0002833400000000, 0.0000000000000000, 0.0000969000000000 ] - [ 0.0007030200000000, 0.0000000000000000, 0.0021712200000000 ] - [ -0.0002897900000000, 0.0000000000000000, -0.0007800900000000 ] - [ 0.0027549100000000, 0.0000000000000000, -0.0000369500000000 ] - [ -0.0000297800000000, 0.0000000000000000, 0.0001045500000000 ] - [ 0.0002755600000000, 0.0000000000000000, -0.0000343500000000 ] - [ 0.0009211900000000, 0.0000000000000000, -0.0003975600000000 ] - [ 0.0000198800000000, 0.0000000000000000, -0.0006713400000000 ] - [ 0.0003365800000000, 0.0000000000000000, 0.0012528400000000 ] - [ -0.0000376800000000, 0.0000000000000000, -0.0001669100000000 ] - [ 0.0006055800000000, 0.0000000000000000, 0.0001987400000000 ] - [ -0.0002924800000000, 0.0000000000000000, 0.0008735600000000 ] - [ 0.0000246500000000, 0.0000000000000000, -0.0010523100000000 ] - [ 0.0010314600000000, 0.0003592300000000, -0.0007197800000000 ] - [ 0.0002651800000000, 0.0002114500000000, 0.0000249200000000 ] - [ -0.0456548200000000, 0.0000000000000000, 0.0000540300000000 ] - [ -0.0003046000000000, 0.0000000000000000, 0.0000176300000000 ] - [ 0.0006831800000000, 0.0000000000000000, -0.0000183900000000 ] - [ 0.0004430700000000, 0.0000000000000000, -0.0000184500000000 ] - [ 0.0003709300000000, -0.0001421200000000, -0.0000654700000000 ] - [ 0.0009779400000000, -0.0000938300000000, 0.0006758300000000 ] - [ -0.0003244900000000, 0.0001928900000000, -0.0004343800000000 ] - [ 0.0023588300000000, -0.0067003600000000, 0.0074389100000000 ] - [ -0.0003244900000000, -0.0001928900000000, -0.0004343800000000 ] - [ 0.0023588300000000, 0.0067003600000000, 0.0074389100000000 ] - [ 0.0003709300000000, 0.0001421200000000, -0.0000654700000000 ] - [ 0.0009779400000000, 0.0000938300000000, 0.0006758300000000 ] - [ 0.0024125400000000, -0.0088323700000000, -0.0030291000000000 ] - [ -0.0002446500000000, -0.0002571200000000, 0.0003147900000000 ] - [ 0.0024125400000000, 0.0088323700000000, -0.0030291000000000 ] - [ -0.0002446500000000, 0.0002571200000000, 0.0003147900000000 ] - [ 0.0010314600000000, -0.0003592300000000, -0.0007197800000000 ] - [ 0.0002651800000000, -0.0002114500000000, 0.0000249200000000 ] - [ -0.0004298400000000, 0.0003042000000000, 0.0003063400000000 ] - [ 0.0022650700000000, 0.0071383200000000, -0.0075006900000000 ] - [ 0.0005114400000000, 0.0000000000000000, 0.0000182000000000 ] - [ 0.0005113400000000, 0.0000000000000000, 0.0000176100000000 ] - [ -0.0003093700000000, 0.0000000000000000, -0.0000176900000000 ] - [ -0.0020535300000000, 0.0000000000000000, -0.0000180300000000 ] - [ 0.0023101700000000, 0.0082546900000000, 0.0031307300000000 ] - [ -0.0003508300000000, -0.0002398200000000, -0.0001876800000000 ] - [ 0.0011391600000000, 0.0001409900000000, 0.0005915200000000 ] - [ 0.0003715400000000, 0.0002861400000000, -0.0001539300000000 ] - [ 0.0011391600000000, -0.0001409900000000, 0.0005915200000000 ] - [ 0.0003715400000000, -0.0002861400000000, -0.0001539300000000 ] - [ 0.0023101700000000, -0.0082546900000000, 0.0031307300000000 ] - [ -0.0003508300000000, 0.0002398200000000, -0.0001876800000000 ] - [ 0.0004772300000000, -0.0003552700000000, 0.0001946200000000 ] - [ 0.0010857800000000, -0.0004028600000000, -0.0005471400000000 ] - [ 0.0004772300000000, 0.0003552700000000, 0.0001946200000000 ] - [ 0.0010857800000000, 0.0004028600000000, -0.0005471400000000 ] - [ -0.0004298400000000, -0.0003042000000000, 0.0003063400000000 ] - [ 0.0022650700000000, -0.0071383200000000, -0.0075006900000000 ] - [ -0.0003391600000000, 0.0000000000000000, 0.0010640300000000 ] - [ -0.0028217800000000, 0.0000000000000000, -0.0029615500000000 ] - [ -0.0019506000000000, 0.0000000000000000, 0.0008927400000000 ] - [ -0.0001959300000000, 0.0000000000000000, -0.0005741900000000 ] - [ -0.0019570400000000, 0.0000000000000000, -0.0008958400000000 ] - [ -0.0001968800000000, 0.0000000000000000, 0.0005767700000000 ] - [ -0.0003382500000000, 0.0000000000000000, -0.0010586600000000 ] - [ -0.0028287900000000, 0.0000000000000000, 0.0029451700000000 ] - [ -0.0022194800000000, 0.0000009500000000, 0.0000004800000000 ] - [ -0.0018800900000000, 0.0000000600000000, 0.0000010200000000 ] - [ -0.0022194800000000, -0.0000009500000000, 0.0000004800000000 ] - [ -0.0018800900000000, -0.0000000600000000, 0.0000010200000000 ] - [ 0.0011809900000000, -0.0000000500000000, 0.0000013900000000 ] - [ 0.0155247600000000, -0.0001338100000000, -0.0000507600000000 ] - [ 0.0011809900000000, 0.0000000500000000, 0.0000013900000000 ] - [ 0.0155247600000000, 0.0001338100000000, -0.0000507600000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001036200000000, -0.0003995200000000, 0.0000155100000000 ] - [ -0.0006709500000000, -0.0008149800000000, 0.0000242900000000 ] - [ -0.0011839900000000, 0.0027208700000000, 0.0022459000000000 ] - [ -0.0000402100000000, 0.0005217900000000, -0.0003006700000000 ] - [ -0.0000965700000000, -0.0005649000000000, 0.0003835000000000 ] - [ -0.0004932900000000, -0.0028105800000000, -0.0018229600000000 ] - [ -0.0007858200000000, 0.0008673000000000, -0.0000832100000000 ] - [ -0.0001037800000000, 0.0003952200000000, -0.0000118600000000 ] - [ -0.0001116500000000, 0.0003256400000000, -0.0000216600000000 ] - [ 0.0004553600000000, -0.0000935800000000, -0.0000328600000000 ] - [ 0.0005725100000000, 0.0001318700000000, 0.0000858900000000 ] - [ -0.0001108000000000, -0.0003314200000000, 0.0000183200000000 ] - [ 0.0003120400000000, 0.0001558000000000, -0.0003736100000000 ] - [ 0.0007080000000000, -0.0020846900000000, 0.0018288300000000 ] - [ 0.0014109500000000, 0.0019587300000000, -0.0022552000000000 ] - [ 0.0002556900000000, -0.0002043900000000, 0.0002945200000000 ] - [ -0.0014109500000000, 0.0019587300000000, -0.0022552000000000 ] - [ -0.0002556900000000, -0.0002043900000000, 0.0002945200000000 ] - [ 0.0001116500000000, 0.0003256400000000, -0.0000216600000000 ] - [ -0.0004553600000000, -0.0000935800000000, -0.0000328600000000 ] - [ -0.0005725100000000, 0.0001318700000000, 0.0000858900000000 ] - [ 0.0001108000000000, -0.0003314200000000, 0.0000183200000000 ] - [ -0.0003120400000000, 0.0001558000000000, -0.0003736100000000 ] - [ -0.0007080000000000, -0.0020846900000000, 0.0018288300000000 ] - [ 0.0011839900000000, 0.0027208700000000, 0.0022459000000000 ] - [ 0.0000402100000000, 0.0005217900000000, -0.0003006700000000 ] - [ 0.0000965700000000, -0.0005649000000000, 0.0003835000000000 ] - [ 0.0004932900000000, -0.0028105800000000, -0.0018229600000000 ] - [ 0.0007858200000000, 0.0008673000000000, -0.0000832100000000 ] - [ 0.0001037800000000, 0.0003952200000000, -0.0000118600000000 ] - [ 0.0001036200000000, -0.0003995200000000, 0.0000155100000000 ] - [ 0.0006709500000000, -0.0008149800000000, 0.0000242900000000 ] - [ 0.0001433200000000, -0.0024026300000000, -0.0000892100000000 ] - [ 0.0001544700000000, -0.0010322000000000, -0.0001016800000000 ] - [ 0.0001646900000000, -0.0016561000000000, 0.0001003400000000 ] - [ 0.0001552100000000, -0.0000572200000000, 0.0001011700000000 ] - [ -0.0001433200000000, -0.0024026300000000, -0.0000892100000000 ] - [ -0.0001544700000000, -0.0010322000000000, -0.0001016800000000 ] - [ -0.0001646900000000, -0.0016561000000000, 0.0001003400000000 ] - [ -0.0001552100000000, -0.0000572200000000, 0.0001011700000000 ] - [ 0.0001547700000000, 0.0000561600000000, -0.0001009800000000 ] - [ 0.0001526500000000, 0.0015476000000000, -0.0000967100000000 ] - [ 0.0001558700000000, 0.0013748200000000, 0.0000950600000000 ] - [ 0.0001547200000000, 0.0025929200000000, 0.0001008900000000 ] - [ -0.0001547700000000, 0.0000561600000000, -0.0001009800000000 ] - [ -0.0001526500000000, 0.0015476000000000, -0.0000967100000000 ] - [ -0.0001558700000000, 0.0013748200000000, 0.0000950600000000 ] - [ -0.0001547200000000, 0.0025929200000000, 0.0001008900000000 ] - [ 0.0006532100000000, 0.0001768500000000, -0.0003801900000000 ] - [ -0.0000659600000000, 0.0002790700000000, 0.0000227500000000 ] - [ 0.0000000000000000, -0.1901865200000000, -0.0013196500000000 ] - [ 0.0000000000000000, -0.0000951700000000, 0.0000170100000000 ] - [ 0.0000000000000000, -0.0004169400000000, -0.0000165400000000 ] - [ 0.0000000000000000, -0.0003036100000000, -0.0000179700000000 ] - [ -0.0000710500000000, -0.0002885300000000, -0.0000355200000000 ] - [ 0.0005489800000000, -0.0002201700000000, 0.0003174700000000 ] - [ 0.0000113700000000, 0.0002483800000000, -0.0000241100000000 ] - [ -0.0088560500000000, 0.0062735900000000, -0.0114093300000000 ] - [ 0.0000930500000000, -0.0002522200000000, -0.0001026300000000 ] - [ 0.0090221100000000, 0.0057614800000000, 0.0113655200000000 ] - [ -0.0000345700000000, 0.0002112800000000, 0.0001643300000000 ] - [ -0.0006539300000000, 0.0002797100000000, -0.0001910500000000 ] - [ -0.0124569600000000, 0.0158952500000000, 0.0073423600000000 ] - [ 0.0000228500000000, -0.0002433700000000, 0.0000449100000000 ] - [ 0.0127848400000000, 0.0166275500000000, -0.0073440200000000 ] - [ 0.0000817000000000, 0.0002527800000000, 0.0000817500000000 ] - [ -0.0007521600000000, -0.0003133800000000, 0.0002524900000000 ] - [ -0.0000385700000000, -0.0002175200000000, -0.0001511900000000 ] - [ -0.0000113700000000, 0.0002483800000000, -0.0000241100000000 ] - [ 0.0088560500000000, 0.0062735900000000, -0.0114093300000000 ] - [ 0.0000000000000000, 0.0003512000000000, 0.0000171100000000 ] - [ 0.0000000000000000, 0.0003513300000000, 0.0000170800000000 ] - [ 0.0000000000000000, 0.0000986500000000, -0.0000175500000000 ] - [ 0.0000000000000000, 0.0086165400000000, -0.0000084300000000 ] - [ 0.0124569600000000, 0.0158952500000000, 0.0073423600000000 ] - [ -0.0000228500000000, -0.0002433700000000, 0.0000449100000000 ] - [ -0.0006532100000000, 0.0001768500000000, -0.0003801900000000 ] - [ 0.0000659600000000, 0.0002790700000000, 0.0000227500000000 ] - [ 0.0007521600000000, -0.0003133800000000, 0.0002524900000000 ] - [ 0.0000385700000000, -0.0002175200000000, -0.0001511900000000 ] - [ -0.0127848400000000, 0.0166275500000000, -0.0073440200000000 ] - [ -0.0000817000000000, 0.0002527800000000, 0.0000817500000000 ] - [ 0.0000710500000000, -0.0002885300000000, -0.0000355200000000 ] - [ -0.0005489800000000, -0.0002201700000000, 0.0003174700000000 ] - [ 0.0000345700000000, 0.0002112800000000, 0.0001643300000000 ] - [ 0.0006539300000000, 0.0002797100000000, -0.0001910500000000 ] - [ -0.0000930500000000, -0.0002522200000000, -0.0001026300000000 ] - [ -0.0090221100000000, 0.0057614800000000, 0.0113655200000000 ] - [ 0.0000010900000000, 0.0001708800000000, -0.0000032700000000 ] - [ 0.0000118600000000, 0.0053597300000000, 0.0000125000000000 ] - [ -0.0000143400000000, -0.0063947800000000, 0.0000026800000000 ] - [ 0.0000001000000000, -0.0001492600000000, 0.0000005300000000 ] - [ 0.0000143400000000, -0.0063947800000000, 0.0000026800000000 ] - [ -0.0000001000000000, -0.0001492600000000, 0.0000005300000000 ] - [ -0.0000010900000000, 0.0001708800000000, -0.0000032700000000 ] - [ -0.0000118600000000, 0.0053597300000000, 0.0000125000000000 ] - [ 0.0000000000000000, 0.0001420700000000, -0.0006465800000000 ] - [ 0.0000000000000000, -0.0001237000000000, 0.0005518100000000 ] - [ 0.0000000000000000, 0.0001483200000000, 0.0006485800000000 ] - [ 0.0000000000000000, -0.0001217800000000, -0.0005487900000000 ] - [ 0.0000000000000000, -0.0000063500000000, 0.0000353800000000 ] - [ 0.0000000000000000, 0.0497075400000000, 0.0093221100000000 ] - [ 0.0000000000000000, -0.0000083400000000, -0.0000348900000000 ] - [ 0.0000000000000000, 0.0445391100000000, -0.0079378800000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000911400000000, -0.0001980200000000, -0.0002956200000000 ] - [ -0.0004141400000000, -0.0006384500000000, 0.0003535600000000 ] - [ 0.0016751500000000, 0.0016886900000000, -0.0004113200000000 ] - [ 0.0000990300000000, 0.0001138000000000, -0.0005359400000000 ] - [ 0.0001411700000000, -0.0003965000000000, -0.0003776600000000 ] - [ -0.0002473600000000, -0.0015971700000000, -0.0008570000000000 ] - [ 0.0002140400000000, 0.0001775800000000, 0.0004818800000000 ] - [ -0.0001308300000000, 0.0005084600000000, -0.0003142000000000 ] - [ -0.0000911400000000, 0.0001980200000000, -0.0002956200000000 ] - [ -0.0004141400000000, 0.0006384500000000, 0.0003535600000000 ] - [ 0.0002140400000000, -0.0001775800000000, 0.0004818800000000 ] - [ -0.0001308300000000, -0.0005084600000000, -0.0003142000000000 ] - [ 0.0001411700000000, 0.0003965000000000, -0.0003776600000000 ] - [ -0.0002473600000000, 0.0015971700000000, -0.0008570000000000 ] - [ 0.0016751500000000, -0.0016886900000000, -0.0004113200000000 ] - [ 0.0000990300000000, -0.0001138000000000, -0.0005359400000000 ] - [ -0.0016751500000000, -0.0016886900000000, -0.0004113200000000 ] - [ -0.0000990300000000, -0.0001138000000000, -0.0005359400000000 ] - [ 0.0000911400000000, 0.0001980200000000, -0.0002956200000000 ] - [ 0.0004141400000000, 0.0006384500000000, 0.0003535600000000 ] - [ -0.0002140400000000, -0.0001775800000000, 0.0004818800000000 ] - [ 0.0001308300000000, -0.0005084600000000, -0.0003142000000000 ] - [ -0.0001411700000000, 0.0003965000000000, -0.0003776600000000 ] - [ 0.0002473600000000, 0.0015971700000000, -0.0008570000000000 ] - [ -0.0016751500000000, 0.0016886900000000, -0.0004113200000000 ] - [ -0.0000990300000000, 0.0001138000000000, -0.0005359400000000 ] - [ -0.0001411700000000, -0.0003965000000000, -0.0003776600000000 ] - [ 0.0002473600000000, -0.0015971700000000, -0.0008570000000000 ] - [ -0.0002140400000000, 0.0001775800000000, 0.0004818800000000 ] - [ 0.0001308300000000, 0.0005084600000000, -0.0003142000000000 ] - [ 0.0000911400000000, -0.0001980200000000, -0.0002956200000000 ] - [ 0.0004141400000000, -0.0006384500000000, 0.0003535600000000 ] - [ -0.0027681600000000, 0.0000000000000000, 0.0022132400000000 ] - [ 0.0004197500000000, 0.0000000000000000, 0.0008937000000000 ] - [ 0.0002876900000000, 0.0000000000000000, -0.0013874800000000 ] - [ 0.0001897600000000, 0.0000000000000000, 0.0007825000000000 ] - [ 0.0027681600000000, 0.0000000000000000, 0.0022132400000000 ] - [ -0.0004197500000000, 0.0000000000000000, 0.0008937000000000 ] - [ -0.0002876900000000, 0.0000000000000000, -0.0013874800000000 ] - [ -0.0001897600000000, 0.0000000000000000, 0.0007825000000000 ] - [ 0.0001341800000000, 0.0000000000000000, 0.0005082800000000 ] - [ 0.0000621400000000, 0.0000000000000000, -0.0012035000000000 ] - [ -0.0000172600000000, 0.0000000000000000, 0.0006889000000000 ] - [ 0.0007776900000000, 0.0000000000000000, 0.0012953400000000 ] - [ -0.0001341800000000, 0.0000000000000000, 0.0005082800000000 ] - [ -0.0000621400000000, 0.0000000000000000, -0.0012035000000000 ] - [ 0.0000172600000000, 0.0000000000000000, 0.0006889000000000 ] - [ -0.0007776900000000, 0.0000000000000000, 0.0012953400000000 ] - [ -0.0003481800000000, 0.0002702700000000, -0.0003362400000000 ] - [ -0.0000248900000000, 0.0001881000000000, 0.0003743200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0575405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006818200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000588700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002011300000000 ] - [ -0.0002094400000000, -0.0004493300000000, 0.0004483500000000 ] - [ 0.0004639400000000, -0.0001284800000000, 0.0000170900000000 ] - [ 0.0002351400000000, 0.0003719600000000, 0.0008403600000000 ] - [ 0.0072260600000000, -0.0082013000000000, 0.0057706600000000 ] - [ 0.0002351400000000, -0.0003719600000000, 0.0008403600000000 ] - [ 0.0072260600000000, 0.0082013000000000, 0.0057706600000000 ] - [ -0.0002094400000000, 0.0004493300000000, 0.0004483500000000 ] - [ 0.0004639400000000, 0.0001284800000000, 0.0000170900000000 ] - [ -0.0038992400000000, 0.0060977500000000, -0.0011065300000000 ] - [ -0.0001408700000000, -0.0002917200000000, 0.0009372700000000 ] - [ -0.0038992400000000, -0.0060977500000000, -0.0011065300000000 ] - [ -0.0001408700000000, 0.0002917200000000, 0.0009372700000000 ] - [ -0.0003481800000000, -0.0002702700000000, -0.0003362400000000 ] - [ -0.0000248900000000, -0.0001881000000000, 0.0003743200000000 ] - [ -0.0002351400000000, 0.0003719600000000, 0.0008403600000000 ] - [ -0.0072260600000000, -0.0082013000000000, 0.0057706600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001012500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001018100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005845800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021650400000000 ] - [ 0.0038992400000000, 0.0060977500000000, -0.0011065300000000 ] - [ 0.0001408700000000, -0.0002917200000000, 0.0009372700000000 ] - [ 0.0003481800000000, 0.0002702700000000, -0.0003362400000000 ] - [ 0.0000248900000000, 0.0001881000000000, 0.0003743200000000 ] - [ 0.0003481800000000, -0.0002702700000000, -0.0003362400000000 ] - [ 0.0000248900000000, -0.0001881000000000, 0.0003743200000000 ] - [ 0.0038992400000000, -0.0060977500000000, -0.0011065300000000 ] - [ 0.0001408700000000, 0.0002917200000000, 0.0009372700000000 ] - [ 0.0002094400000000, -0.0004493300000000, 0.0004483500000000 ] - [ -0.0004639400000000, -0.0001284800000000, 0.0000170900000000 ] - [ 0.0002094400000000, 0.0004493300000000, 0.0004483500000000 ] - [ -0.0004639400000000, 0.0001284800000000, 0.0000170900000000 ] - [ -0.0002351400000000, -0.0003719600000000, 0.0008403600000000 ] - [ -0.0072260600000000, 0.0082013000000000, 0.0057706600000000 ] - [ 0.0006454400000000, 0.0000000000000000, -0.0020986900000000 ] - [ -0.0035609500000000, 0.0000000000000000, 0.0002277300000000 ] - [ 0.0017143400000000, 0.0000000000000000, 0.0009359500000000 ] - [ -0.0003379300000000, 0.0000000000000000, -0.0015162300000000 ] - [ -0.0017143400000000, 0.0000000000000000, 0.0009359500000000 ] - [ 0.0003379300000000, 0.0000000000000000, -0.0015162300000000 ] - [ -0.0006454400000000, 0.0000000000000000, -0.0020986900000000 ] - [ 0.0035609500000000, 0.0000000000000000, 0.0002277300000000 ] - [ 0.0000000000000000, -0.0001806900000000, -0.0001260100000000 ] - [ 0.0000000000000000, 0.0000770500000000, -0.0006345600000000 ] - [ 0.0000000000000000, 0.0001806900000000, -0.0001260100000000 ] - [ 0.0000000000000000, -0.0000770500000000, -0.0006345600000000 ] - [ 0.0000000000000000, 0.0001545000000000, -0.0023427100000000 ] - [ 0.0000000000000000, 0.0142497500000000, 0.0208325300000000 ] - [ 0.0000000000000000, -0.0001545000000000, -0.0023427100000000 ] - [ 0.0000000000000000, -0.0142497500000000, 0.0208325300000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001238400000000, -0.0005286600000000, 0.0002886800000000 ] - [ 0.0001983300000000, -0.0000870100000000, -0.0003600700000000 ] - [ -0.0014704600000000, -0.0009884500000000, 0.0003945700000000 ] - [ 0.0001165700000000, 0.0006123000000000, 0.0005296000000000 ] - [ 0.0000740200000000, -0.0003312800000000, 0.0003838000000000 ] - [ 0.0004635500000000, 0.0008695500000000, 0.0008620100000000 ] - [ -0.0004290700000000, 0.0005500600000000, -0.0004787400000000 ] - [ -0.0000841800000000, 0.0002176800000000, 0.0003211900000000 ] - [ -0.0001238400000000, 0.0005286600000000, 0.0002886800000000 ] - [ 0.0001983300000000, 0.0000870100000000, -0.0003600700000000 ] - [ -0.0004290700000000, -0.0005500600000000, -0.0004787400000000 ] - [ -0.0000841800000000, -0.0002176800000000, 0.0003211900000000 ] - [ 0.0000740200000000, 0.0003312800000000, 0.0003838000000000 ] - [ 0.0004635500000000, -0.0008695500000000, 0.0008620100000000 ] - [ -0.0014704600000000, 0.0009884500000000, 0.0003945700000000 ] - [ 0.0001165700000000, -0.0006123000000000, 0.0005296000000000 ] - [ 0.0014704600000000, 0.0009884500000000, 0.0003945700000000 ] - [ -0.0001165700000000, -0.0006123000000000, 0.0005296000000000 ] - [ 0.0001238400000000, 0.0005286600000000, 0.0002886800000000 ] - [ -0.0001983300000000, 0.0000870100000000, -0.0003600700000000 ] - [ 0.0004290700000000, -0.0005500600000000, -0.0004787400000000 ] - [ 0.0000841800000000, -0.0002176800000000, 0.0003211900000000 ] - [ -0.0000740200000000, 0.0003312800000000, 0.0003838000000000 ] - [ -0.0004635500000000, -0.0008695500000000, 0.0008620100000000 ] - [ 0.0014704600000000, -0.0009884500000000, 0.0003945700000000 ] - [ -0.0001165700000000, 0.0006123000000000, 0.0005296000000000 ] - [ -0.0000740200000000, -0.0003312800000000, 0.0003838000000000 ] - [ -0.0004635500000000, 0.0008695500000000, 0.0008620100000000 ] - [ 0.0004290700000000, 0.0005500600000000, -0.0004787400000000 ] - [ 0.0000841800000000, 0.0002176800000000, 0.0003211900000000 ] - [ 0.0001238400000000, -0.0005286600000000, 0.0002886800000000 ] - [ -0.0001983300000000, -0.0000870100000000, -0.0003600700000000 ] - [ 0.0031341700000000, 0.0000000000000000, -0.0024507600000000 ] - [ -0.0001053300000000, 0.0000000000000000, -0.0010980300000000 ] - [ 0.0000328100000000, 0.0000000000000000, 0.0015919600000000 ] - [ 0.0001238200000000, 0.0000000000000000, -0.0005813700000000 ] - [ -0.0031341700000000, 0.0000000000000000, -0.0024507600000000 ] - [ 0.0001053300000000, 0.0000000000000000, -0.0010980300000000 ] - [ -0.0000328100000000, 0.0000000000000000, 0.0015919600000000 ] - [ -0.0001238200000000, 0.0000000000000000, -0.0005813700000000 ] - [ 0.0001798900000000, 0.0000000000000000, -0.0007105900000000 ] - [ 0.0002527700000000, 0.0000000000000000, 0.0010010200000000 ] - [ 0.0003314300000000, 0.0000000000000000, -0.0004831800000000 ] - [ -0.0004648200000000, 0.0000000000000000, -0.0010937500000000 ] - [ -0.0001798900000000, 0.0000000000000000, -0.0007105900000000 ] - [ -0.0002527700000000, 0.0000000000000000, 0.0010010200000000 ] - [ -0.0003314300000000, 0.0000000000000000, -0.0004831800000000 ] - [ 0.0004648200000000, 0.0000000000000000, -0.0010937500000000 ] - [ 0.0002389900000000, 0.0002281000000000, 0.0002114900000000 ] - [ -0.0000817500000000, 0.0003092500000000, -0.0005051400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0577450900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006575800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000258300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002394500000000 ] - [ 0.0001042800000000, -0.0000463700000000, -0.0003184200000000 ] - [ -0.0005715200000000, -0.0003695600000000, 0.0001088300000000 ] - [ -0.0001285100000000, 0.0001233200000000, -0.0009699800000000 ] - [ -0.0070194800000000, 0.0085762400000000, -0.0058399000000000 ] - [ -0.0001285100000000, -0.0001233200000000, -0.0009699800000000 ] - [ -0.0070194800000000, -0.0085762400000000, -0.0058399000000000 ] - [ 0.0001042800000000, 0.0000463700000000, -0.0003184200000000 ] - [ -0.0005715200000000, 0.0003695600000000, 0.0001088300000000 ] - [ 0.0040101700000000, -0.0066035600000000, 0.0012737500000000 ] - [ 0.0002483100000000, -0.0002052700000000, -0.0008112300000000 ] - [ 0.0040101700000000, 0.0066035600000000, 0.0012737500000000 ] - [ 0.0002483100000000, 0.0002052700000000, -0.0008112300000000 ] - [ 0.0002389900000000, -0.0002281000000000, 0.0002114900000000 ] - [ -0.0000817500000000, -0.0003092500000000, -0.0005051400000000 ] - [ 0.0001285100000000, 0.0001233200000000, -0.0009699800000000 ] - [ 0.0070194800000000, 0.0085762400000000, -0.0058399000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000635400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000685200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006203600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021254400000000 ] - [ -0.0040101700000000, -0.0066035600000000, 0.0012737500000000 ] - [ -0.0002483100000000, -0.0002052700000000, -0.0008112300000000 ] - [ -0.0002389900000000, 0.0002281000000000, 0.0002114900000000 ] - [ 0.0000817500000000, 0.0003092500000000, -0.0005051400000000 ] - [ -0.0002389900000000, -0.0002281000000000, 0.0002114900000000 ] - [ 0.0000817500000000, -0.0003092500000000, -0.0005051400000000 ] - [ -0.0040101700000000, 0.0066035600000000, 0.0012737500000000 ] - [ -0.0002483100000000, 0.0002052700000000, -0.0008112300000000 ] - [ -0.0001042800000000, -0.0000463700000000, -0.0003184200000000 ] - [ 0.0005715200000000, -0.0003695600000000, 0.0001088300000000 ] - [ -0.0001042800000000, 0.0000463700000000, -0.0003184200000000 ] - [ 0.0005715200000000, 0.0003695600000000, 0.0001088300000000 ] - [ 0.0001285100000000, -0.0001233200000000, -0.0009699800000000 ] - [ 0.0070194800000000, -0.0085762400000000, -0.0058399000000000 ] - [ -0.0006504600000000, 0.0000000000000000, 0.0021093600000000 ] - [ 0.0035699500000000, 0.0000000000000000, -0.0002158200000000 ] - [ -0.0017030700000000, 0.0000000000000000, -0.0009404700000000 ] - [ 0.0003375000000000, 0.0000000000000000, 0.0015182500000000 ] - [ 0.0017030700000000, 0.0000000000000000, -0.0009404700000000 ] - [ -0.0003375000000000, 0.0000000000000000, 0.0015182500000000 ] - [ 0.0006504600000000, 0.0000000000000000, 0.0021093600000000 ] - [ -0.0035699500000000, 0.0000000000000000, -0.0002158200000000 ] - [ 0.0000000000000000, 0.0001836900000000, 0.0001175700000000 ] - [ 0.0000000000000000, -0.0000777100000000, 0.0006404700000000 ] - [ 0.0000000000000000, -0.0001836900000000, 0.0001175700000000 ] - [ 0.0000000000000000, 0.0000777100000000, 0.0006404700000000 ] - [ 0.0000000000000000, -0.0001557700000000, 0.0023467300000000 ] - [ 0.0000000000000000, -0.0141565300000000, -0.0210557100000000 ] - [ 0.0000000000000000, 0.0001557700000000, 0.0023467300000000 ] - [ 0.0000000000000000, 0.0141565300000000, -0.0210557100000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030888900000000, 0.0045531400000000, -0.0031111000000000 ] - [ -0.0002916000000000, -0.0003197700000000, 0.0000505600000000 ] - [ 0.0001075900000000, -0.0014715500000000, -0.0023671500000000 ] - [ -0.0010320200000000, 0.0010963100000000, 0.0006087900000000 ] - [ -0.0028599200000000, -0.0052836600000000, -0.0031047500000000 ] - [ -0.0000757800000000, -0.0004064500000000, 0.0000576600000000 ] - [ -0.0012527700000000, -0.0003702100000000, 0.0006141500000000 ] - [ -0.0001193100000000, 0.0021868800000000, -0.0023802700000000 ] - [ -0.0030888900000000, -0.0045531400000000, -0.0031111000000000 ] - [ -0.0002916000000000, 0.0003197700000000, 0.0000505600000000 ] - [ -0.0012527700000000, 0.0003702100000000, 0.0006141500000000 ] - [ -0.0001193100000000, -0.0021868800000000, -0.0023802700000000 ] - [ -0.0028599200000000, 0.0052836600000000, -0.0031047500000000 ] - [ -0.0000757800000000, 0.0004064500000000, 0.0000576600000000 ] - [ 0.0001075900000000, 0.0014715500000000, -0.0023671500000000 ] - [ -0.0010320200000000, -0.0010963100000000, 0.0006087900000000 ] - [ 0.0006822900000000, -0.0001922200000000, -0.0004861100000000 ] - [ 0.0005128200000000, -0.0006079900000000, 0.0004933700000000 ] - [ 0.0014464100000000, -0.0004170100000000, -0.0006581200000000 ] - [ 0.0002666900000000, 0.0003491500000000, 0.0000911100000000 ] - [ 0.0007281900000000, -0.0001193900000000, 0.0005028400000000 ] - [ 0.0008963600000000, -0.0005381900000000, -0.0004843700000000 ] - [ 0.0012323800000000, 0.0011384100000000, -0.0006490500000000 ] - [ 0.0000521900000000, 0.0003772200000000, 0.0000976200000000 ] - [ 0.0006822900000000, 0.0001922200000000, -0.0004861100000000 ] - [ 0.0005128200000000, 0.0006079900000000, 0.0004933700000000 ] - [ 0.0012323800000000, -0.0011384100000000, -0.0006490500000000 ] - [ 0.0000521900000000, -0.0003772200000000, 0.0000976200000000 ] - [ 0.0007281900000000, 0.0001193900000000, 0.0005028400000000 ] - [ 0.0008963600000000, 0.0005381900000000, -0.0004843700000000 ] - [ 0.0014464100000000, 0.0004170100000000, -0.0006581200000000 ] - [ 0.0002666900000000, -0.0003491500000000, 0.0000911100000000 ] - [ 0.0107854700000000, 0.0000000000000000, -0.0115952200000000 ] - [ 0.0017065200000000, 0.0000000000000000, -0.0001338700000000 ] - [ -0.0007212300000000, 0.0000000000000000, -0.0004498000000000 ] - [ -0.0022104400000000, 0.0000000000000000, 0.0007405100000000 ] - [ -0.0025253700000000, 0.0000000000000000, 0.0005259500000000 ] - [ -0.0010368300000000, 0.0000000000000000, -0.0006506100000000 ] - [ 0.0013957800000000, 0.0000000000000000, 0.0000771100000000 ] - [ 0.0104469700000000, 0.0000000000000000, -0.0115367300000000 ] - [ -0.0019015900000000, 0.0000000000000000, 0.0007550200000000 ] - [ -0.0002912000000000, 0.0000000000000000, -0.0003836800000000 ] - [ 0.0045028900000000, 0.0000000000000000, 0.0032188400000000 ] - [ 0.0007536100000000, 0.0000000000000000, -0.0001723300000000 ] - [ 0.0041889500000000, 0.0000000000000000, 0.0030113800000000 ] - [ 0.0004384800000000, 0.0000000000000000, -0.0003758300000000 ] - [ -0.0022193100000000, 0.0000000000000000, 0.0009592600000000 ] - [ -0.0006076200000000, 0.0000000000000000, -0.0001750700000000 ] - [ 0.0023661900000000, -0.0006818900000000, -0.0037162700000000 ] - [ 0.0000390800000000, -0.0008759900000000, 0.0015513300000000 ] - [ -0.0003455400000000, 0.0000000000000000, 0.0006676900000000 ] - [ -0.0028246200000000, 0.0000000000000000, -0.0035307400000000 ] - [ -0.0028350900000000, 0.0000000000000000, -0.0035941600000000 ] - [ -0.0003395800000000, 0.0000000000000000, 0.0006280200000000 ] - [ 0.0177177700000000, 0.0120636700000000, 0.0029275300000000 ] - [ 0.0003125700000000, -0.0001778100000000, 0.0004112100000000 ] - [ 0.0171753600000000, 0.0116719900000000, 0.0025502200000000 ] - [ 0.0004143500000000, 0.0003204800000000, 0.0002820600000000 ] - [ 0.0171753600000000, -0.0116719900000000, 0.0025502200000000 ] - [ 0.0004143500000000, -0.0003204800000000, 0.0002820600000000 ] - [ 0.0177177700000000, -0.0120636700000000, 0.0029275300000000 ] - [ 0.0003125700000000, 0.0001778100000000, 0.0004112100000000 ] - [ 0.0001356500000000, -0.0013821000000000, 0.0016908900000000 ] - [ 0.0024585600000000, -0.0011754000000000, -0.0035853500000000 ] - [ 0.0001356500000000, 0.0013821000000000, 0.0016908900000000 ] - [ 0.0024585600000000, 0.0011754000000000, -0.0035853500000000 ] - [ 0.0023661900000000, 0.0006818900000000, -0.0037162700000000 ] - [ 0.0000390800000000, 0.0008759900000000, 0.0015513300000000 ] - [ -0.0047377700000000, -0.0000612100000000, 0.0007999200000000 ] - [ -0.0004401300000000, 0.0002832600000000, 0.0000439500000000 ] - [ -0.0019502500000000, 0.0000000000000000, -0.0016882200000000 ] - [ -0.0001989300000000, 0.0000000000000000, 0.0003537600000000 ] - [ -0.0019656600000000, 0.0000000000000000, -0.0017308100000000 ] - [ -0.0002024600000000, 0.0000000000000000, 0.0003171800000000 ] - [ -0.0008711500000000, -0.0004646100000000, 0.0003002500000000 ] - [ -0.0019475600000000, -0.0007726600000000, -0.0013862800000000 ] - [ -0.0018422600000000, -0.0002797600000000, -0.0015199000000000 ] - [ -0.0007618800000000, 0.0000326500000000, 0.0001753300000000 ] - [ -0.0018422600000000, 0.0002797600000000, -0.0015199000000000 ] - [ -0.0007618800000000, -0.0000326500000000, 0.0001753300000000 ] - [ -0.0008711500000000, 0.0004646100000000, 0.0003002500000000 ] - [ -0.0019475600000000, 0.0007726600000000, -0.0013862800000000 ] - [ -0.0046324600000000, -0.0005747000000000, 0.0009260500000000 ] - [ -0.0003343300000000, -0.0002161200000000, 0.0001735000000000 ] - [ -0.0046324600000000, 0.0005747000000000, 0.0009260500000000 ] - [ -0.0003343300000000, 0.0002161200000000, 0.0001735000000000 ] - [ -0.0047377700000000, 0.0000612100000000, 0.0007999200000000 ] - [ -0.0004401300000000, -0.0002832600000000, 0.0000439500000000 ] - [ -0.1050789900000000, 0.0000000000000000, 0.0067532300000000 ] - [ -0.0012178900000000, 0.0000000000000000, -0.0000218700000000 ] - [ -0.0048256500000000, 0.0000000000000000, -0.0004311200000000 ] - [ -0.0048204900000000, 0.0000000000000000, -0.0004233200000000 ] - [ 0.0029140600000000, 0.0000000000000000, 0.0000131800000000 ] - [ 0.0029123600000000, 0.0000000000000000, 0.0000062900000000 ] - [ 0.0082681600000000, 0.0000000000000000, -0.0007857900000000 ] - [ 0.0011675700000000, 0.0000000000000000, 0.0005459200000000 ] - [ 0.0101670100000000, -0.0066184900000000, 0.0108405700000000 ] - [ 0.0008506300000000, -0.0002313200000000, -0.0014985500000000 ] - [ 0.0101670100000000, 0.0066184900000000, 0.0108405700000000 ] - [ 0.0008506300000000, 0.0002313200000000, -0.0014985500000000 ] - [ 0.0101789100000000, -0.0065331600000000, 0.0108127600000000 ] - [ 0.0008658200000000, -0.0002322500000000, -0.0015014700000000 ] - [ 0.0101789100000000, 0.0065331600000000, 0.0108127600000000 ] - [ 0.0008658200000000, 0.0002322500000000, -0.0015014700000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010505700000000, 0.0079885700000000, -0.0045913400000000 ] - [ -0.0001538100000000, -0.0002946100000000, 0.0000978400000000 ] - [ -0.0013798800000000, -0.0014607900000000, 0.0039812900000000 ] - [ 0.0002908800000000, -0.0004063100000000, -0.0006489800000000 ] - [ -0.0010505700000000, 0.0079885700000000, 0.0045913400000000 ] - [ 0.0001538100000000, -0.0002946100000000, -0.0000978400000000 ] - [ -0.0002908800000000, -0.0004063100000000, 0.0006489800000000 ] - [ 0.0013798800000000, -0.0014607900000000, -0.0039812900000000 ] - [ -0.0012220200000000, 0.0086886900000000, 0.0045881900000000 ] - [ -0.0000610800000000, 0.0004327200000000, -0.0001032300000000 ] - [ 0.0000713700000000, -0.0011253500000000, -0.0006437000000000 ] - [ -0.0015859500000000, -0.0021548200000000, 0.0039694700000000 ] - [ 0.0012220200000000, 0.0086886900000000, -0.0045881900000000 ] - [ 0.0000610800000000, 0.0004327200000000, 0.0001032300000000 ] - [ 0.0015859500000000, -0.0021548200000000, -0.0039694700000000 ] - [ -0.0000713700000000, -0.0011253500000000, 0.0006437000000000 ] - [ -0.0000150000000000, -0.0005267100000000, -0.0001618700000000 ] - [ -0.0000465800000000, -0.0005379500000000, 0.0001113700000000 ] - [ -0.0001913600000000, 0.0011175200000000, 0.0004228100000000 ] - [ 0.0000867100000000, 0.0003912700000000, -0.0000278600000000 ] - [ 0.0000465800000000, -0.0005379500000000, -0.0001113700000000 ] - [ 0.0000150000000000, -0.0005267100000000, 0.0001618700000000 ] - [ 0.0001913600000000, 0.0011175200000000, -0.0004228100000000 ] - [ -0.0000867100000000, 0.0003912700000000, 0.0000278600000000 ] - [ -0.0001984500000000, 0.0001972000000000, 0.0001548500000000 ] - [ -0.0001684000000000, 0.0001874100000000, -0.0001171800000000 ] - [ -0.0004077200000000, 0.0003896100000000, 0.0004280900000000 ] - [ -0.0001283200000000, -0.0003351300000000, -0.0000221700000000 ] - [ 0.0001684000000000, 0.0001874100000000, 0.0001171800000000 ] - [ 0.0001984500000000, 0.0001972000000000, -0.0001548500000000 ] - [ 0.0004077200000000, 0.0003896100000000, -0.0004280900000000 ] - [ 0.0001283200000000, -0.0003351300000000, 0.0000221700000000 ] - [ 0.0002004300000000, 0.0118602100000000, -0.0002208600000000 ] - [ 0.0001520500000000, 0.0007585200000000, -0.0001031100000000 ] - [ 0.0001547100000000, 0.0001879300000000, 0.0000996400000000 ] - [ 0.0001568900000000, 0.0007232700000000, 0.0000991900000000 ] - [ -0.0001568900000000, 0.0007232700000000, -0.0000991900000000 ] - [ -0.0001547100000000, 0.0001879300000000, -0.0000996400000000 ] - [ -0.0001520500000000, 0.0007585200000000, 0.0001031100000000 ] - [ -0.0002004300000000, 0.0118602100000000, 0.0002208600000000 ] - [ 0.0001534900000000, -0.0009542000000000, -0.0001007300000000 ] - [ 0.0001544700000000, -0.0001250600000000, -0.0001004800000000 ] - [ 0.0001678800000000, -0.0083645000000000, 0.0001001600000000 ] - [ 0.0001548000000000, -0.0004228700000000, 0.0001004400000000 ] - [ -0.0001678800000000, -0.0083645000000000, -0.0001001600000000 ] - [ -0.0001548000000000, -0.0004228700000000, -0.0001004400000000 ] - [ -0.0001534900000000, -0.0009542000000000, 0.0001007300000000 ] - [ -0.0001544700000000, -0.0001250600000000, 0.0001004800000000 ] - [ -0.0000272400000000, -0.0007185800000000, -0.0031702700000000 ] - [ -0.0002286900000000, 0.0006066700000000, -0.0000018600000000 ] - [ -0.0000013300000000, 0.0001703700000000, 0.0000187300000000 ] - [ -0.0000011000000000, 0.0053592400000000, 0.0000185900000000 ] - [ 0.0000011000000000, 0.0053592400000000, -0.0000185900000000 ] - [ 0.0000013300000000, 0.0001703700000000, -0.0000187300000000 ] - [ 0.0114313000000000, 0.0191033800000000, 0.0021743600000000 ] - [ -0.0000427400000000, -0.0002291200000000, 0.0001187200000000 ] - [ 0.0104977900000000, 0.0186127500000000, 0.0017445700000000 ] - [ 0.0000644300000000, 0.0002649700000000, -0.0000066000000000 ] - [ -0.0114313000000000, 0.0191033800000000, -0.0021743600000000 ] - [ 0.0000427400000000, -0.0002291200000000, -0.0001187200000000 ] - [ -0.0104977900000000, 0.0186127500000000, -0.0017445700000000 ] - [ -0.0000644300000000, 0.0002649700000000, 0.0000066000000000 ] - [ -0.0001195100000000, 0.0000942100000000, 0.0001248100000000 ] - [ 0.0000866200000000, -0.0012217400000000, -0.0030338800000000 ] - [ 0.0002286900000000, 0.0006066700000000, 0.0000018600000000 ] - [ 0.0000272400000000, -0.0007185800000000, 0.0031702700000000 ] - [ -0.0000866200000000, -0.0012217400000000, 0.0030338800000000 ] - [ 0.0001195100000000, 0.0000942100000000, -0.0001248100000000 ] - [ -0.0030314000000000, 0.0005429700000000, 0.0000655000000000 ] - [ -0.0000690200000000, 0.0002567800000000, -0.0000423900000000 ] - [ -0.0000008100000000, -0.0063942100000000, 0.0000169300000000 ] - [ 0.0000000800000000, -0.0001492000000000, 0.0000163000000000 ] - [ 0.0000008100000000, -0.0063942100000000, -0.0000169300000000 ] - [ -0.0000000800000000, -0.0001492000000000, -0.0000163000000000 ] - [ -0.0000945600000000, -0.0002611000000000, 0.0001436200000000 ] - [ -0.0005488900000000, -0.0003914500000000, -0.0003430100000000 ] - [ -0.0004427200000000, 0.0001063300000000, -0.0004689500000000 ] - [ 0.0000136600000000, 0.0002366200000000, 0.0000182800000000 ] - [ 0.0005488900000000, -0.0003914500000000, 0.0003430100000000 ] - [ 0.0000945600000000, -0.0002611000000000, -0.0001436200000000 ] - [ -0.0000136600000000, 0.0002366200000000, -0.0000182800000000 ] - [ 0.0004427200000000, 0.0001063300000000, 0.0004689500000000 ] - [ -0.0029254400000000, 0.0000492100000000, 0.0001909800000000 ] - [ 0.0000393700000000, -0.0002384000000000, 0.0000828500000000 ] - [ 0.0030314000000000, 0.0005429700000000, -0.0000655000000000 ] - [ 0.0000690200000000, 0.0002567800000000, 0.0000423900000000 ] - [ 0.0029254400000000, 0.0000492100000000, -0.0001909800000000 ] - [ -0.0000393700000000, -0.0002384000000000, -0.0000828500000000 ] - [ 0.0000000000000000, -0.1182369500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001239800000000, 0.0000000000000000 ] - [ 0.0000015200000000, 0.0028419500000000, 0.0000198900000000 ] - [ -0.0000015200000000, 0.0028419500000000, -0.0000198900000000 ] - [ 0.0000004100000000, 0.0005579900000000, 0.0000014600000000 ] - [ -0.0000004100000000, 0.0005579900000000, -0.0000014600000000 ] - [ 0.0000000000000000, -0.0029554400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000718200000000, 0.0000000000000000 ] - [ -0.0112155100000000, 0.0027113700000000, -0.0096406800000000 ] - [ -0.0001419200000000, -0.0000613200000000, 0.0002861200000000 ] - [ 0.0112441700000000, 0.0026972100000000, 0.0096478900000000 ] - [ 0.0001404000000000, -0.0000674100000000, -0.0002844300000000 ] - [ -0.0112441700000000, 0.0026972100000000, -0.0096478900000000 ] - [ -0.0001404000000000, -0.0000674100000000, 0.0002844300000000 ] - [ 0.0112155100000000, 0.0027113700000000, 0.0096406800000000 ] - [ 0.0001419200000000, -0.0000613200000000, -0.0002861200000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0016881300000000, 0.0000100200000000, -0.0039961800000000 ] - [ 0.0001088300000000, -0.0009511800000000, 0.0012271400000000 ] - [ -0.0016428500000000, 0.0054878300000000, 0.0048412900000000 ] - [ 0.0011445200000000, 0.0000247800000000, 0.0017217200000000 ] - [ -0.0014748100000000, -0.0007610900000000, -0.0040188000000000 ] - [ 0.0003217500000000, 0.0002226700000000, 0.0012327600000000 ] - [ 0.0009360800000000, 0.0007107400000000, 0.0017324000000000 ] - [ -0.0017912000000000, -0.0047647700000000, 0.0047280800000000 ] - [ -0.0016881300000000, -0.0000100200000000, -0.0039961800000000 ] - [ 0.0001088300000000, 0.0009511800000000, 0.0012271400000000 ] - [ 0.0009360800000000, -0.0007107400000000, 0.0017324000000000 ] - [ -0.0017912000000000, 0.0047647700000000, 0.0047280800000000 ] - [ -0.0014748100000000, 0.0007610900000000, -0.0040188000000000 ] - [ 0.0003217500000000, -0.0002226700000000, 0.0012327600000000 ] - [ -0.0016428500000000, -0.0054878300000000, 0.0048412900000000 ] - [ 0.0011445200000000, -0.0000247800000000, 0.0017217200000000 ] - [ -0.0007150200000000, -0.0005202000000000, 0.0000365200000000 ] - [ 0.0001434400000000, -0.0004501200000000, 0.0004378900000000 ] - [ 0.0002677100000000, -0.0000709600000000, -0.0010160400000000 ] - [ -0.0000051400000000, 0.0007279800000000, 0.0007545500000000 ] - [ 0.0003574100000000, -0.0002811600000000, 0.0004411000000000 ] - [ -0.0005000000000000, -0.0002073100000000, 0.0000459400000000 ] - [ 0.0000565300000000, 0.0008019900000000, -0.0010133100000000 ] - [ -0.0002189900000000, 0.0000002700000000, 0.0007609500000000 ] - [ -0.0007150200000000, 0.0005202000000000, 0.0000365200000000 ] - [ 0.0001434400000000, 0.0004501200000000, 0.0004378900000000 ] - [ 0.0000565300000000, -0.0008019900000000, -0.0010133100000000 ] - [ -0.0002189900000000, -0.0000002700000000, 0.0007609500000000 ] - [ 0.0003574100000000, 0.0002811600000000, 0.0004411000000000 ] - [ -0.0005000000000000, 0.0002073100000000, 0.0000459400000000 ] - [ 0.0002677100000000, 0.0000709600000000, -0.0010160400000000 ] - [ -0.0000051400000000, -0.0007279800000000, 0.0007545500000000 ] - [ -0.0122944100000000, 0.0000000000000000, 0.0375933100000000 ] - [ -0.0008904900000000, 0.0000000000000000, -0.0037378900000000 ] - [ -0.0001145800000000, 0.0000000000000000, -0.0009373400000000 ] - [ 0.0011853300000000, 0.0000000000000000, 0.0009100100000000 ] - [ 0.0008751800000000, 0.0000000000000000, 0.0006997200000000 ] - [ -0.0004257500000000, 0.0000000000000000, -0.0011592400000000 ] - [ -0.0012061700000000, 0.0000000000000000, -0.0035231500000000 ] - [ -0.0116357100000000, 0.0000000000000000, 0.0355194800000000 ] - [ -0.0000402100000000, 0.0000000000000000, 0.0013229600000000 ] - [ 0.0003277900000000, 0.0000000000000000, -0.0013464300000000 ] - [ 0.0017748200000000, 0.0000000000000000, 0.0046500600000000 ] - [ -0.0003451200000000, 0.0000000000000000, -0.0021759000000000 ] - [ 0.0014578300000000, 0.0000000000000000, 0.0043952800000000 ] - [ -0.0006588500000000, 0.0000000000000000, -0.0023940600000000 ] - [ -0.0003529700000000, 0.0000000000000000, 0.0015511000000000 ] - [ 0.0000165100000000, 0.0000000000000000, -0.0011283700000000 ] - [ -0.0015860700000000, -0.0012559800000000, -0.0005296300000000 ] - [ 0.0016434500000000, 0.0032397200000000, -0.0040179400000000 ] - [ 0.0010614000000000, 0.0000000000000000, -0.0020784700000000 ] - [ -0.0029422000000000, 0.0000000000000000, 0.0002279900000000 ] - [ -0.0029621100000000, 0.0000000000000000, 0.0002087400000000 ] - [ 0.0010590100000000, 0.0000000000000000, -0.0021171800000000 ] - [ 0.0038235900000000, 0.0022493000000000, 0.0099926000000000 ] - [ -0.0006630700000000, -0.0001562600000000, -0.0025391600000000 ] - [ 0.0039680900000000, 0.0028109700000000, 0.0099149200000000 ] - [ -0.0005648200000000, 0.0003435700000000, -0.0026691900000000 ] - [ 0.0039680900000000, -0.0028109700000000, 0.0099149200000000 ] - [ -0.0005648200000000, -0.0003435700000000, -0.0026691900000000 ] - [ 0.0038235900000000, -0.0022493000000000, 0.0099926000000000 ] - [ -0.0006630700000000, 0.0001562600000000, -0.0025391600000000 ] - [ 0.0017456500000000, 0.0027501400000000, -0.0038937600000000 ] - [ -0.0014748400000000, -0.0017407400000000, -0.0004157700000000 ] - [ 0.0017456500000000, -0.0027501400000000, -0.0038937600000000 ] - [ -0.0014748400000000, 0.0017407400000000, -0.0004157700000000 ] - [ -0.0015860700000000, 0.0012559800000000, -0.0005296300000000 ] - [ 0.0016434500000000, -0.0032397200000000, -0.0040179400000000 ] - [ -0.0016746800000000, 0.0001109300000000, 0.0020518700000000 ] - [ 0.0006424500000000, 0.0003704300000000, -0.0016005900000000 ] - [ -0.0008884100000000, 0.0000000000000000, 0.0009573100000000 ] - [ 0.0005738600000000, 0.0000000000000000, -0.0014867000000000 ] - [ -0.0008982400000000, 0.0000000000000000, 0.0009021900000000 ] - [ 0.0005769400000000, 0.0000000000000000, -0.0015245200000000 ] - [ 0.0008358600000000, 0.0001055700000000, -0.0002736200000000 ] - [ -0.0011221800000000, -0.0006914900000000, -0.0001304500000000 ] - [ -0.0010263700000000, -0.0001961100000000, -0.0002521400000000 ] - [ 0.0009274500000000, 0.0006034400000000, -0.0004093400000000 ] - [ -0.0010263700000000, 0.0001961100000000, -0.0002521400000000 ] - [ 0.0009274500000000, -0.0006034400000000, -0.0004093400000000 ] - [ 0.0008358600000000, -0.0001055700000000, -0.0002736200000000 ] - [ -0.0011221800000000, 0.0006914900000000, -0.0001304500000000 ] - [ -0.0015642500000000, -0.0003910800000000, 0.0021854600000000 ] - [ 0.0007367900000000, -0.0001285300000000, -0.0014698000000000 ] - [ -0.0015642500000000, 0.0003910800000000, 0.0021854600000000 ] - [ 0.0007367900000000, 0.0001285300000000, -0.0014698000000000 ] - [ -0.0016746800000000, -0.0001109300000000, 0.0020518700000000 ] - [ 0.0006424500000000, -0.0003704300000000, -0.0016005900000000 ] - [ 0.0067820100000000, 0.0000000000000000, -0.1140191900000000 ] - [ -0.0000246700000000, 0.0000000000000000, 0.0061162800000000 ] - [ 0.0004258200000000, 0.0000000000000000, 0.0015500800000000 ] - [ 0.0004276000000000, 0.0000000000000000, 0.0015673500000000 ] - [ 0.0000104600000000, 0.0000000000000000, 0.0001256000000000 ] - [ 0.0000117300000000, 0.0000000000000000, 0.0001370400000000 ] - [ 0.0007901300000000, 0.0000000000000000, -0.0040168900000000 ] - [ -0.0005428700000000, 0.0000000000000000, 0.0028266700000000 ] - [ 0.0073075600000000, -0.0044376700000000, -0.0024336700000000 ] - [ -0.0025599100000000, 0.0006310100000000, 0.0055593100000000 ] - [ 0.0073075600000000, 0.0044376700000000, -0.0024336700000000 ] - [ -0.0025599100000000, -0.0006310100000000, 0.0055593100000000 ] - [ 0.0073101100000000, -0.0044126100000000, -0.0023509400000000 ] - [ -0.0025717600000000, 0.0006316900000000, 0.0055578700000000 ] - [ 0.0073101100000000, 0.0044126100000000, -0.0023509400000000 ] - [ -0.0025717600000000, -0.0006316900000000, 0.0055578700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010305500000000, 0.0004747800000000, 0.0000201800000000 ] - [ -0.0007979000000000, 0.0004064300000000, -0.0004174600000000 ] - [ 0.0007539100000000, -0.0011832500000000, -0.0011387500000000 ] - [ 0.0004537800000000, 0.0003382700000000, 0.0001749400000000 ] - [ 0.0007539100000000, 0.0011832500000000, 0.0011387500000000 ] - [ 0.0004537800000000, -0.0003382700000000, -0.0001749400000000 ] - [ -0.0010305500000000, -0.0004747800000000, -0.0000201800000000 ] - [ -0.0007979000000000, -0.0004064300000000, 0.0004174600000000 ] - [ 0.0016035500000000, 0.0088673700000000, 0.0082428400000000 ] - [ -0.0004423300000000, 0.0000475400000000, -0.0015696400000000 ] - [ 0.0016035500000000, -0.0088673700000000, -0.0082428400000000 ] - [ -0.0004423300000000, -0.0000475400000000, 0.0015696400000000 ] - [ 0.0040216100000000, 0.0007030700000000, 0.0011775300000000 ] - [ 0.0004386700000000, 0.0004111900000000, -0.0002196200000000 ] - [ 0.0040216100000000, -0.0007030700000000, -0.0011775300000000 ] - [ 0.0004386700000000, -0.0004111900000000, 0.0002196200000000 ] - [ 0.0038284700000000, -0.0000298300000000, 0.0011898800000000 ] - [ 0.0002246700000000, -0.0003200100000000, -0.0002232600000000 ] - [ 0.0018016100000000, -0.0081274800000000, -0.0082612400000000 ] - [ -0.0002320200000000, 0.0006856300000000, 0.0015639600000000 ] - [ 0.0018016100000000, 0.0081274800000000, 0.0082612400000000 ] - [ -0.0002320200000000, -0.0006856300000000, -0.0015639600000000 ] - [ 0.0038284700000000, 0.0000298300000000, -0.0011898800000000 ] - [ 0.0002246700000000, 0.0003200100000000, 0.0002232600000000 ] - [ 0.0005322900000000, 0.0019291500000000, 0.0011492500000000 ] - [ 0.0002399200000000, 0.0003931000000000, -0.0001785400000000 ] - [ 0.0005322900000000, -0.0019291500000000, -0.0011492500000000 ] - [ 0.0002399200000000, -0.0003931000000000, 0.0001785400000000 ] - [ -0.0008320900000000, 0.0012148400000000, 0.0000163100000000 ] - [ -0.0005869800000000, 0.0011393900000000, -0.0004143000000000 ] - [ -0.0008320900000000, -0.0012148400000000, -0.0000163100000000 ] - [ -0.0005869800000000, -0.0011393900000000, 0.0004143000000000 ] - [ -0.0044976100000000, 0.0035920200000000, 0.0013635900000000 ] - [ -0.0003274400000000, 0.0000502300000000, -0.0002992500000000 ] - [ -0.0003867100000000, -0.0047136500000000, -0.0044110100000000 ] - [ 0.0006054900000000, -0.0019570300000000, 0.0033594400000000 ] - [ -0.0048258100000000, -0.0036280600000000, -0.0016045000000000 ] - [ -0.0006365300000000, -0.0000505600000000, 0.0000708500000000 ] - [ -0.0007153800000000, 0.0047199900000000, 0.0046460900000000 ] - [ 0.0002873100000000, 0.0019595100000000, -0.0031331500000000 ] - [ -0.0003867100000000, 0.0047136500000000, 0.0044110100000000 ] - [ 0.0006054900000000, 0.0019570300000000, -0.0033594400000000 ] - [ -0.0044976100000000, -0.0035920200000000, -0.0013635900000000 ] - [ -0.0003274400000000, -0.0000502300000000, 0.0002992500000000 ] - [ -0.0007153800000000, -0.0047199900000000, -0.0046460900000000 ] - [ 0.0002873100000000, -0.0019595100000000, 0.0031331500000000 ] - [ -0.0048258100000000, 0.0036280600000000, 0.0016045000000000 ] - [ -0.0006365300000000, 0.0000505600000000, -0.0000708500000000 ] - [ 0.0035987700000000, -0.0022650700000000, -0.0009923000000000 ] - [ 0.0012018200000000, 0.0003207700000000, -0.0012252600000000 ] - [ -0.0022221600000000, -0.0000004900000000, 0.0000157200000000 ] - [ -0.0018834000000000, -0.0000004000000000, 0.0000221800000000 ] - [ 0.0155269400000000, -0.0002134300000000, -0.0000788800000000 ] - [ 0.0011814200000000, -0.0000001200000000, -0.0000193200000000 ] - [ 0.0035987700000000, 0.0022650700000000, 0.0009923000000000 ] - [ 0.0012018200000000, -0.0003207700000000, 0.0012252600000000 ] - [ -0.0058428800000000, -0.0001304400000000, -0.0031616500000000 ] - [ -0.0013043500000000, 0.0001331500000000, 0.0004868800000000 ] - [ -0.0028340500000000, -0.0001133200000000, -0.0020534500000000 ] - [ -0.0012638300000000, -0.0000358800000000, 0.0002097200000000 ] - [ 0.0474115000000000, -0.0086364900000000, 0.0302866100000000 ] - [ 0.0012018000000000, 0.0002870400000000, 0.0012265700000000 ] - [ -0.0058428800000000, 0.0001304400000000, 0.0031616500000000 ] - [ -0.0013043500000000, -0.0001331500000000, -0.0004868800000000 ] - [ -0.0028340500000000, 0.0001133200000000, 0.0020534500000000 ] - [ -0.0012638300000000, 0.0000358800000000, -0.0002097200000000 ] - [ 0.0474115000000000, 0.0086364900000000, -0.0302866100000000 ] - [ 0.0012018000000000, -0.0002870400000000, -0.0012265700000000 ] - [ -0.0059331300000000, 0.0006257800000000, 0.0030470400000000 ] - [ -0.0013923900000000, 0.0003652400000000, -0.0006232900000000 ] - [ 0.0155269400000000, 0.0002134300000000, 0.0000788800000000 ] - [ 0.0011814200000000, 0.0000001200000000, 0.0000193200000000 ] - [ -0.0022221600000000, 0.0000004900000000, -0.0000157200000000 ] - [ -0.0018834000000000, 0.0000004000000000, -0.0000221800000000 ] - [ -0.0059331300000000, -0.0006257800000000, -0.0030470400000000 ] - [ -0.0013923900000000, -0.0003652400000000, 0.0006232900000000 ] - [ 0.0037336000000000, 0.0027758300000000, 0.0008847700000000 ] - [ 0.0012953600000000, 0.0001792100000000, 0.0010935900000000 ] - [ 0.0495408000000000, -0.0097403400000000, 0.0325571400000000 ] - [ 0.0012953800000000, -0.0002128500000000, 0.0010959600000000 ] - [ -0.0029222900000000, 0.0003820500000000, -0.0019340200000000 ] - [ -0.0013516500000000, 0.0004629100000000, 0.0003442600000000 ] - [ 0.0037336000000000, -0.0027758300000000, -0.0008847700000000 ] - [ 0.0012953600000000, -0.0001792100000000, -0.0010935900000000 ] - [ 0.0495408000000000, 0.0097403400000000, -0.0325571400000000 ] - [ 0.0012953800000000, 0.0002128500000000, -0.0010959600000000 ] - [ -0.0029222900000000, -0.0003820500000000, 0.0019340200000000 ] - [ -0.0013516500000000, -0.0004629100000000, -0.0003442600000000 ] - [ 0.0101775300000000, -0.0112054300000000, 0.0072765500000000 ] - [ 0.0008665700000000, -0.0001414100000000, -0.0025681800000000 ] - [ 0.0101775300000000, 0.0112054300000000, -0.0072765500000000 ] - [ 0.0008665700000000, 0.0001414100000000, 0.0025681800000000 ] - [ 0.0101748200000000, -0.0112549200000000, 0.0073456700000000 ] - [ 0.0008588000000000, -0.0001410900000000, -0.0025688500000000 ] - [ 0.0101748200000000, 0.0112549200000000, -0.0073456700000000 ] - [ 0.0008588000000000, 0.0001410900000000, 0.0025688500000000 ] - [ -0.2495843000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0045334500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0144705800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0043076600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0066944800000000, -0.0000003500000000, -0.0000092900000000 ] - [ 0.0066944800000000, 0.0000003500000000, 0.0000092900000000 ] - [ 0.0091586100000000, -0.0000005800000000, -0.0000129200000000 ] - [ 0.0091586100000000, 0.0000005800000000, 0.0000129200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013380900000000, 0.0022878600000000, 0.0009397500000000 ] - [ -0.0001527500000000, 0.0001323100000000, -0.0002308200000000 ] - [ -0.0000935700000000, 0.0014961300000000, 0.0003999300000000 ] - [ 0.0000534400000000, 0.0004533000000000, -0.0000379000000000 ] - [ 0.0003018600000000, 0.0007733200000000, 0.0004063300000000 ] - [ 0.0001622700000000, -0.0002705800000000, -0.0000300300000000 ] - [ -0.0015659100000000, 0.0030014000000000, 0.0009702200000000 ] - [ -0.0000648400000000, 0.0008542200000000, -0.0002269000000000 ] - [ 0.0014600800000000, -0.0046703300000000, -0.0000050900000000 ] - [ -0.0000140100000000, -0.0000060100000000, -0.0004991400000000 ] - [ -0.0016677200000000, -0.0054529200000000, -0.0000212300000000 ] - [ -0.0001988700000000, -0.0007328800000000, -0.0004856600000000 ] - [ 0.0004045600000000, -0.0009693700000000, 0.0006703000000000 ] - [ 0.0001585700000000, 0.0002929300000000, -0.0000526800000000 ] - [ -0.0001793400000000, -0.0017060500000000, 0.0006644000000000 ] - [ 0.0000570800000000, -0.0004319000000000, -0.0000600000000000 ] - [ 0.0001793400000000, -0.0017060500000000, 0.0006644000000000 ] - [ -0.0000570800000000, -0.0004319000000000, -0.0000600000000000 ] - [ -0.0014600800000000, -0.0046703300000000, -0.0000050900000000 ] - [ 0.0000140100000000, -0.0000060100000000, -0.0004991400000000 ] - [ 0.0016677200000000, -0.0054529200000000, -0.0000212300000000 ] - [ 0.0001988700000000, -0.0007328800000000, -0.0004856600000000 ] - [ -0.0004045600000000, -0.0009693700000000, 0.0006703000000000 ] - [ -0.0001585700000000, 0.0002929300000000, -0.0000526800000000 ] - [ 0.0000935700000000, 0.0014961300000000, 0.0003999300000000 ] - [ -0.0000534400000000, 0.0004533000000000, -0.0000379000000000 ] - [ -0.0003018600000000, 0.0007733200000000, 0.0004063300000000 ] - [ -0.0001622700000000, -0.0002705800000000, -0.0000300300000000 ] - [ 0.0015659100000000, 0.0030014000000000, 0.0009702200000000 ] - [ 0.0000648400000000, 0.0008542200000000, -0.0002269000000000 ] - [ -0.0013380900000000, 0.0022878600000000, 0.0009397500000000 ] - [ 0.0001527500000000, 0.0001323100000000, -0.0002308200000000 ] - [ 0.0023832900000000, -0.0002999100000000, -0.0006425500000000 ] - [ 0.0002199600000000, -0.0000037400000000, 0.0000096500000000 ] - [ -0.0011731500000000, 0.0013953800000000, -0.0004407500000000 ] - [ -0.0002610200000000, -0.0003827600000000, 0.0009411900000000 ] - [ -0.0023832900000000, -0.0002999100000000, -0.0006425500000000 ] - [ -0.0002199600000000, -0.0000037400000000, 0.0000096500000000 ] - [ 0.0011731500000000, 0.0013953800000000, -0.0004407500000000 ] - [ 0.0002610200000000, -0.0003827600000000, 0.0009411900000000 ] - [ 0.0014780900000000, 0.0013593600000000, -0.0006405700000000 ] - [ 0.0005706700000000, -0.0003990400000000, 0.0007429500000000 ] - [ -0.0020618100000000, -0.0003205400000000, -0.0004439700000000 ] - [ 0.0000891100000000, -0.0000043900000000, 0.0002103800000000 ] - [ -0.0014780900000000, 0.0013593600000000, -0.0006405700000000 ] - [ -0.0005706700000000, -0.0003990400000000, 0.0007429500000000 ] - [ 0.0020618100000000, -0.0003205400000000, -0.0004439700000000 ] - [ -0.0000891100000000, -0.0000043900000000, 0.0002103800000000 ] - [ 0.0000083100000000, -0.0106030600000000, 0.0020903400000000 ] - [ -0.0000624100000000, -0.0000953500000000, -0.0000188000000000 ] - [ 0.0000000000000000, 0.0001472900000000, -0.0001655700000000 ] - [ 0.0000000000000000, -0.0001220700000000, 0.0000952800000000 ] - [ 0.0000000000000000, 0.0497384400000000, 0.0148759600000000 ] - [ 0.0000000000000000, -0.0000056700000000, 0.0001376900000000 ] - [ -0.0000808900000000, -0.0111242800000000, 0.0022552000000000 ] - [ -0.0000412800000000, -0.0005935500000000, 0.0001097700000000 ] - [ 0.0008066800000000, 0.0010474100000000, 0.0001049800000000 ] - [ 0.0001202900000000, 0.0004975200000000, -0.0000131700000000 ] - [ 0.0002662100000000, -0.0010713300000000, -0.0001284400000000 ] - [ 0.0001121100000000, -0.0004736200000000, -0.0000881700000000 ] - [ -0.0078434900000000, 0.0193138700000000, -0.0060973300000000 ] - [ -0.0000597900000000, 0.0005931500000000, 0.0001562000000000 ] - [ -0.0007166400000000, 0.0005525700000000, 0.0002379400000000 ] - [ -0.0000163300000000, -0.0000008500000000, 0.0001152100000000 ] - [ -0.0001574400000000, -0.0005752400000000, -0.0000053600000000 ] - [ -0.0000088500000000, 0.0000239900000000, 0.0000417400000000 ] - [ 0.0079725600000000, 0.0189692900000000, -0.0064538900000000 ] - [ -0.0000445500000000, 0.0000946600000000, 0.0000277800000000 ] - [ -0.0008066800000000, 0.0010474100000000, 0.0001049800000000 ] - [ -0.0001202900000000, 0.0004975200000000, -0.0000131700000000 ] - [ 0.0000000000000000, 0.0445108700000000, 0.0135669700000000 ] - [ 0.0000000000000000, -0.0000065500000000, 0.0001728100000000 ] - [ 0.0000000000000000, 0.0001416000000000, -0.0001990300000000 ] - [ 0.0000000000000000, -0.0001270100000000, 0.0000600000000000 ] - [ 0.0007166400000000, 0.0005525700000000, 0.0002379400000000 ] - [ 0.0000163300000000, -0.0000008500000000, 0.0001152100000000 ] - [ -0.0000083100000000, -0.0106030600000000, 0.0020903400000000 ] - [ 0.0000624100000000, -0.0000953500000000, -0.0000188000000000 ] - [ -0.0079725600000000, 0.0189692900000000, -0.0064538900000000 ] - [ 0.0000445500000000, 0.0000946600000000, 0.0000277800000000 ] - [ 0.0001574400000000, -0.0005752400000000, -0.0000053600000000 ] - [ 0.0000088500000000, 0.0000239900000000, 0.0000417400000000 ] - [ 0.0000808900000000, -0.0111242800000000, 0.0022552000000000 ] - [ 0.0000412800000000, -0.0005935500000000, 0.0001097700000000 ] - [ 0.0078434900000000, 0.0193138700000000, -0.0060973300000000 ] - [ 0.0000597900000000, 0.0005931500000000, 0.0001562000000000 ] - [ -0.0002662100000000, -0.0010713300000000, -0.0001284400000000 ] - [ -0.0001121100000000, -0.0004736200000000, -0.0000881700000000 ] - [ -0.0065892500000000, 0.0026697700000000, -0.0044365900000000 ] - [ -0.0002321100000000, -0.0000645000000000, 0.0006328100000000 ] - [ 0.0065624500000000, 0.0027402000000000, -0.0044114700000000 ] - [ 0.0002315100000000, -0.0000619400000000, 0.0006292400000000 ] - [ -0.0065624500000000, 0.0027402000000000, -0.0044114700000000 ] - [ -0.0002315100000000, -0.0000619400000000, 0.0006292400000000 ] - [ 0.0065892500000000, 0.0026697700000000, -0.0044365900000000 ] - [ 0.0002321100000000, -0.0000645000000000, 0.0006328100000000 ] - [ 0.0000000000000000, -0.2037305400000000, 0.0097729900000000 ] - [ 0.0000000000000000, -0.0003460800000000, -0.0003096100000000 ] - [ 0.0000000000000000, 0.0731482100000000, -0.0106908500000000 ] - [ 0.0000000000000000, 0.0003746800000000, -0.0001328300000000 ] - [ 0.0000000000000000, 0.0006441400000000, -0.0000253200000000 ] - [ 0.0000000000000000, 0.0006443100000000, -0.0000163500000000 ] - [ 0.0000000000000000, -0.0007383900000000, -0.0004531300000000 ] - [ 0.0000000000000000, -0.0007422400000000, -0.0004606000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004452100000000, 0.0014171900000000, -0.0010471300000000 ] - [ 0.0001328100000000, -0.0015359600000000, 0.0012671500000000 ] - [ -0.0005332500000000, -0.0002482700000000, -0.0009178500000000 ] - [ 0.0002264900000000, 0.0007863300000000, 0.0010484100000000 ] - [ 0.0007463300000000, -0.0009794100000000, -0.0009107600000000 ] - [ -0.0000155700000000, 0.0000525900000000, 0.0010502400000000 ] - [ -0.0006539500000000, 0.0021662700000000, -0.0010626300000000 ] - [ -0.0003436000000000, -0.0008009800000000, 0.0012685900000000 ] - [ 0.0049375900000000, 0.0077194800000000, 0.0067406500000000 ] - [ -0.0006318700000000, 0.0008670400000000, 0.0025606100000000 ] - [ -0.0051973600000000, 0.0069910900000000, 0.0067498000000000 ] - [ 0.0004137100000000, 0.0001358800000000, 0.0025589400000000 ] - [ 0.0017865200000000, 0.0020121400000000, -0.0020764000000000 ] - [ -0.0000029000000000, -0.0001487900000000, 0.0011462200000000 ] - [ -0.0015699600000000, 0.0012782600000000, -0.0020843500000000 ] - [ 0.0002134700000000, -0.0008824000000000, 0.0011445400000000 ] - [ 0.0015699600000000, 0.0012782600000000, -0.0020843500000000 ] - [ -0.0002134700000000, -0.0008824000000000, 0.0011445400000000 ] - [ -0.0049375900000000, 0.0077194800000000, 0.0067406500000000 ] - [ 0.0006318700000000, 0.0008670400000000, 0.0025606100000000 ] - [ 0.0051973600000000, 0.0069910900000000, 0.0067498000000000 ] - [ -0.0004137100000000, 0.0001358800000000, 0.0025589400000000 ] - [ -0.0017865200000000, 0.0020121400000000, -0.0020764000000000 ] - [ 0.0000029000000000, -0.0001487900000000, 0.0011462200000000 ] - [ 0.0005332500000000, -0.0002482700000000, -0.0009178500000000 ] - [ -0.0002264900000000, 0.0007863300000000, 0.0010484100000000 ] - [ -0.0007463300000000, -0.0009794100000000, -0.0009107600000000 ] - [ 0.0000155700000000, 0.0000525900000000, 0.0010502400000000 ] - [ 0.0006539500000000, 0.0021662700000000, -0.0010626300000000 ] - [ 0.0003436000000000, -0.0008009800000000, 0.0012685900000000 ] - [ -0.0004452100000000, 0.0014171900000000, -0.0010471300000000 ] - [ -0.0001328100000000, -0.0015359600000000, 0.0012671500000000 ] - [ 0.0003923900000000, 0.0001067100000000, 0.0046647500000000 ] - [ 0.0001945200000000, 0.0000135100000000, -0.0024602400000000 ] - [ -0.0029193400000000, -0.0046376700000000, -0.0033857300000000 ] - [ 0.0013076900000000, 0.0020591300000000, -0.0034413500000000 ] - [ -0.0003923900000000, 0.0001067100000000, 0.0046647500000000 ] - [ -0.0001945200000000, 0.0000135100000000, -0.0024602400000000 ] - [ 0.0029193400000000, -0.0046376700000000, -0.0033857300000000 ] - [ -0.0013076900000000, 0.0020591300000000, -0.0034413500000000 ] - [ 0.0032134800000000, -0.0046330700000000, -0.0036299900000000 ] - [ -0.0010097100000000, 0.0020649300000000, -0.0036707200000000 ] - [ -0.0000904400000000, 0.0001039800000000, 0.0048910000000000 ] - [ 0.0001155800000000, 0.0000140200000000, -0.0022291300000000 ] - [ -0.0032134800000000, -0.0046330700000000, -0.0036299900000000 ] - [ 0.0010097100000000, 0.0020649300000000, -0.0036707200000000 ] - [ 0.0000904400000000, 0.0001039800000000, 0.0048910000000000 ] - [ -0.0001155800000000, 0.0000140200000000, -0.0022291300000000 ] - [ -0.0008312800000000, 0.0002902800000000, 0.0045815400000000 ] - [ 0.0006512400000000, 0.0004305300000000, -0.0030785800000000 ] - [ 0.0000000000000000, -0.0006470500000000, -0.0001021000000000 ] - [ 0.0000000000000000, 0.0005513500000000, -0.0006172700000000 ] - [ 0.0000000000000000, 0.0085845000000000, 0.0208552500000000 ] - [ 0.0000000000000000, 0.0000344200000000, -0.0023680400000000 ] - [ 0.0007165000000000, -0.0002190100000000, 0.0046776600000000 ] - [ -0.0007390600000000, -0.0000698000000000, -0.0029484900000000 ] - [ -0.0029344800000000, -0.0003630900000000, -0.0002146100000000 ] - [ 0.0002284300000000, 0.0004177400000000, -0.0016840300000000 ] - [ -0.0005679700000000, 0.0002997800000000, 0.0008737900000000 ] - [ 0.0002769400000000, -0.0005364800000000, -0.0013702200000000 ] - [ 0.0294771500000000, -0.0065148600000000, 0.0475295500000000 ] - [ -0.0005992200000000, 0.0000733000000000, -0.0032530800000000 ] - [ 0.0030159100000000, -0.0008617400000000, -0.0000730200000000 ] - [ -0.0001348200000000, -0.0000824200000000, -0.0015568800000000 ] - [ 0.0006551400000000, 0.0007991900000000, 0.0010121300000000 ] - [ -0.0001841100000000, -0.0000362000000000, -0.0012433400000000 ] - [ -0.0318705800000000, -0.0075642000000000, 0.0491732100000000 ] - [ 0.0005131900000000, -0.0004262900000000, -0.0033796000000000 ] - [ 0.0029344800000000, -0.0003630900000000, -0.0002146100000000 ] - [ -0.0002284300000000, 0.0004177400000000, -0.0016840300000000 ] - [ 0.0000000000000000, 0.0086393300000000, 0.0210428500000000 ] - [ 0.0000000000000000, 0.0000369500000000, -0.0023294100000000 ] - [ 0.0000000000000000, -0.0006485500000000, -0.0001466700000000 ] - [ 0.0000000000000000, 0.0005499700000000, -0.0006519200000000 ] - [ -0.0030159100000000, -0.0008617400000000, -0.0000730200000000 ] - [ 0.0001348200000000, -0.0000824200000000, -0.0015568800000000 ] - [ 0.0008312800000000, 0.0002902800000000, 0.0045815400000000 ] - [ -0.0006512400000000, 0.0004305300000000, -0.0030785800000000 ] - [ 0.0318705800000000, -0.0075642000000000, 0.0491732100000000 ] - [ -0.0005131900000000, -0.0004262900000000, -0.0033796000000000 ] - [ -0.0006551400000000, 0.0007991900000000, 0.0010121300000000 ] - [ 0.0001841100000000, -0.0000362000000000, -0.0012433400000000 ] - [ -0.0007165000000000, -0.0002190100000000, 0.0046776600000000 ] - [ 0.0007390600000000, -0.0000698000000000, -0.0029484900000000 ] - [ -0.0294771500000000, -0.0065148600000000, 0.0475295500000000 ] - [ 0.0005992200000000, 0.0000733000000000, -0.0032530800000000 ] - [ 0.0005679700000000, 0.0002997800000000, 0.0008737900000000 ] - [ -0.0002769400000000, -0.0005364800000000, -0.0013702200000000 ] - [ 0.0108211300000000, -0.0096397200000000, -0.0023946600000000 ] - [ -0.0015068800000000, 0.0002857100000000, 0.0055772300000000 ] - [ -0.0108370200000000, -0.0096489500000000, -0.0024250500000000 ] - [ 0.0014977800000000, 0.0002844700000000, 0.0055724900000000 ] - [ 0.0108370200000000, -0.0096489500000000, -0.0024250500000000 ] - [ -0.0014977800000000, 0.0002844700000000, 0.0055724900000000 ] - [ -0.0108211300000000, -0.0096397200000000, -0.0023946600000000 ] - [ 0.0015068800000000, 0.0002857100000000, 0.0055772300000000 ] - [ 0.0000000000000000, 0.0098320300000000, -0.2463711000000000 ] - [ 0.0000000000000000, -0.0003103700000000, 0.0089477900000000 ] - [ 0.0000000000000000, 0.0106910200000000, -0.0200472500000000 ] - [ 0.0000000000000000, 0.0001337400000000, 0.0078502500000000 ] - [ 0.0000000000000000, -0.0000215600000000, 0.0007307800000000 ] - [ 0.0000000000000000, -0.0000200700000000, 0.0007148000000000 ] - [ 0.0000000000000000, 0.0004579600000000, 0.0027048200000000 ] - [ 0.0000000000000000, 0.0004559000000000, 0.0026860000000000 ]