# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/145cc7b9-592f-4e8a-aa36-c1617b341e39/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 Li8ZrO6 / R-3 (148) / materials id 755225](https://mdr.nims.go.jp/datasets/5c6f35af-bb25-42b1-a391-44a6182d094a) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.725209943333336, 1.573400693333332, 5.134122696666661 ] # a - [ -2.725209936666664, 1.573400693333332, 5.134122696666661 ] # b - [ -0.000000006666664, -3.146801386666668, 5.134122696666661 ] # c points: - symbol: Li # 1 coordinates: [ 0.896055380000000, 0.505344600000000, 0.233705630000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.494655390000000, 0.766294370000000, 0.103944620000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.766294370000000, 0.103944620000000, 0.494655390000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.656154820000000, 0.656154830000001, 0.656154820000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.343845180000000, 0.343845190000000, 0.343845180000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.233705630000000, 0.896055370000001, 0.505344610000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.505344610000000, 0.233705620000001, 0.896055380000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.103944620000000, 0.494655390000000, 0.766294370000000 ] mass: 6.941000 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: O # 10 coordinates: [ 0.764122340000000, 0.387907280000000, 0.092031660000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.612092710000000, 0.907968350000001, 0.235877650000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.907968340000000, 0.235877660000001, 0.612092710000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.092031660000000, 0.764122330000000, 0.387907290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.387907290000000, 0.092031650000000, 0.764122340000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.235877650000000, 0.612092720000001, 0.907968340000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.183472103437286, 0.105927667860627, 0.064925081270409 ] # a* - [ -0.183472103437286, 0.105927668638018, 0.064925081270409 ] # b* - [ 0.000000000000000, -0.211855336498644, 0.064925081270409 ] # c*unit_cell: lattice: - [ 5.450419880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.725209930000000, 4.720202080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.402368090000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.684353510000000, 0.977996240000000, 0.211701870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.373023930000000, 0.017686840000000, 0.121631460000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.644662910000000, 0.626976070000000, 0.121631460000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.322821490000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.010511850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.022003760000000, 0.706357260000000, 0.211701870000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.293642740000000, 0.315646490000000, 0.211701870000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.982313160000000, 0.355337090000000, 0.121631460000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.351020170000000, 0.311329570000000, 0.545035200000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.039690600000000, 0.351020170000000, 0.454964800000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.311329570000000, 0.960309400000000, 0.454964800000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656154820000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.343845180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.688670430000000, 0.039690600000000, 0.545035200000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 15 coordinates: [ 0.960309400000000, 0.648979830000000, 0.545035200000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.648979830000000, 0.688670430000000, 0.454964800000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 17 coordinates: [ 0.017686840000000, 0.644662910000000, 0.878368540000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.706357260000000, 0.684353510000000, 0.788298130000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 19 coordinates: [ 0.977996240000000, 0.293642740000000, 0.788298130000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.989488150000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.677178510000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.355337090000000, 0.373023930000000, 0.878368540000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 23 coordinates: [ 0.626976070000000, 0.982313160000000, 0.878368540000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.315646490000000, 0.022003760000000, 0.788298130000000 ] mass: 6.941000 reduced_to: 8 - symbol: Zr # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 91.224000 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.682768580000000, 0.989322100000000, 0.081353760000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.360113140000000, 0.016101920000000, 0.251979570000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.655988770000000, 0.639886860000000, 0.251979570000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.010677900000000, 0.693446470000000, 0.081353760000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.306553530000000, 0.317231420000000, 0.081353760000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.983898080000000, 0.344011230000000, 0.251979570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.349435250000000, 0.322655430000000, 0.414687090000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 35 coordinates: [ 0.026779810000000, 0.349435250000000, 0.585312910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 36 coordinates: [ 0.322655430000000, 0.973220190000000, 0.585312910000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 37 coordinates: [ 0.677344570000000, 0.026779810000000, 0.414687090000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 38 coordinates: [ 0.973220190000000, 0.650564750000000, 0.414687090000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 39 coordinates: [ 0.650564750000000, 0.677344570000000, 0.585312910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.016101920000000, 0.655988770000000, 0.748020430000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.693446470000000, 0.682768580000000, 0.918646240000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.989322100000000, 0.306553530000000, 0.918646240000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 43 coordinates: [ 0.344011230000000, 0.360113140000000, 0.748020430000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.639886860000000, 0.983898080000000, 0.748020430000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.317231420000000, 0.010677900000000, 0.918646240000000 ] mass: 15.999400 reduced_to: 33supercell: lattice: - [ 5.450419880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.725209930000000, 4.720202080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.402368090000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.684353510000000, 0.977996240000000, 0.211701870000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.373023930000000, 0.017686840000000, 0.121631460000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.644662910000000, 0.626976070000000, 0.121631460000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.322821490000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.010511850000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.022003760000000, 0.706357260000000, 0.211701870000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.293642740000000, 0.315646490000000, 0.211701870000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.982313160000000, 0.355337090000000, 0.121631460000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.351020170000000, 0.311329570000000, 0.545035200000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.039690600000000, 0.351020170000000, 0.454964800000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.311329570000000, 0.960309400000000, 0.454964800000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656154820000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.343845180000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.688670430000000, 0.039690600000000, 0.545035200000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 15 coordinates: [ 0.960309400000000, 0.648979830000000, 0.545035200000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.648979830000000, 0.688670430000000, 0.454964800000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 17 coordinates: [ 0.017686840000000, 0.644662910000000, 0.878368540000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.706357260000000, 0.684353510000000, 0.788298130000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 19 coordinates: [ 0.977996240000000, 0.293642740000000, 0.788298130000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.989488150000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.677178510000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.355337090000000, 0.373023930000000, 0.878368540000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 23 coordinates: [ 0.626976070000000, 0.982313160000000, 0.878368540000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.315646490000000, 0.022003760000000, 0.788298130000000 ] mass: 6.941000 reduced_to: 8 - symbol: Zr # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 91.224000 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.682768580000000, 0.989322100000000, 0.081353760000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.360113140000000, 0.016101920000000, 0.251979570000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.655988770000000, 0.639886860000000, 0.251979570000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.010677900000000, 0.693446470000000, 0.081353760000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.306553530000000, 0.317231420000000, 0.081353760000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.983898080000000, 0.344011230000000, 0.251979570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.349435250000000, 0.322655430000000, 0.414687090000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 35 coordinates: [ 0.026779810000000, 0.349435250000000, 0.585312910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 36 coordinates: [ 0.322655430000000, 0.973220190000000, 0.585312910000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 37 coordinates: [ 0.677344570000000, 0.026779810000000, 0.414687090000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 38 coordinates: [ 0.973220190000000, 0.650564750000000, 0.414687090000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 39 coordinates: [ 0.650564750000000, 0.677344570000000, 0.585312910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.016101920000000, 0.655988770000000, 0.748020430000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.693446470000000, 0.682768580000000, 0.918646240000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.989322100000000, 0.306553530000000, 0.918646240000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 43 coordinates: [ 0.344011230000000, 0.360113140000000, 0.748020430000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.639886860000000, 0.983898080000000, 0.748020430000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.317231420000000, 0.010677900000000, 0.918646240000000 ] mass: 15.999400 reduced_to: 33displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0521138600000000, 0.0107723900000000, -0.0001442900000000 ] - [ 0.0106582100000000, -0.0015127300000000, 0.0105020600000000 ] - [ -0.0015842600000000, -0.0055500000000000, -0.0044671000000000 ] - [ 0.0000648300000000, 0.0042199000000000, -0.0040032000000000 ] - [ 0.0000649700000000, 0.0001295800000000, 0.0001930700000000 ] - [ 0.0066628200000000, -0.0009702100000000, 0.0004841600000000 ] - [ 0.0042072300000000, 0.0023891400000000, 0.0005138200000000 ] - [ -0.0020431300000000, 0.0041038300000000, -0.0030223300000000 ] - [ 0.0000091300000000, 0.0000303200000000, -0.0005171300000000 ] - [ 0.0000187000000000, 0.0000008000000000, 0.0005871800000000 ] - [ 0.0000579500000000, 0.0000114200000000, -0.0000425600000000 ] - [ -0.0000022600000000, -0.0000035200000000, 0.0000059900000000 ] - [ 0.0039039800000000, 0.0004602800000000, 0.0051017900000000 ] - [ 0.0000324500000000, 0.0000165700000000, -0.0005322200000000 ] - [ -0.0000143900000000, 0.0000039900000000, -0.0005177900000000 ] - [ -0.0000546100000000, 0.0000049100000000, 0.0006814700000000 ] - [ 0.0000139500000000, 0.0000148000000000, 0.0001824000000000 ] - [ 0.0000231700000000, 0.0000253500000000, -0.0002560800000000 ] - [ 0.0000202800000000, -0.0000153400000000, -0.0002616100000000 ] - [ 0.0000309700000000, -0.0000102400000000, 0.0000823900000000 ] - [ 0.0000049700000000, 0.0000057400000000, -0.0000405200000000 ] - [ -0.0000044900000000, 0.0000155300000000, 0.0001871700000000 ] - [ -0.0000067500000000, -0.0000177600000000, 0.0001623100000000 ] - [ -0.0000242500000000, -0.0000360900000000, -0.0002745200000000 ] - [ 0.0001330500000000, 0.0000400900000000, -0.0012326800000000 ] - [ -0.0026438600000000, -0.0155624700000000, -0.0071193600000000 ] - [ 0.0000201200000000, -0.0000057400000000, -0.0002177500000000 ] - [ 0.0072343600000000, -0.0002021800000000, -0.0005574800000000 ] - [ 0.0073177300000000, 0.0027741700000000, 0.0012883800000000 ] - [ 0.0100615400000000, -0.0056419100000000, 0.0015002000000000 ] - [ -0.0017852000000000, -0.0002986100000000, 0.0004804600000000 ] - [ -0.0012459500000000, 0.0001674900000000, 0.0004280300000000 ] - [ 0.0098197600000000, 0.0033054400000000, -0.0001383900000000 ] - [ -0.0000998500000000, 0.0008190500000000, 0.0000335300000000 ] - [ 0.0000092300000000, 0.0000120700000000, 0.0001643800000000 ] - [ -0.0000108200000000, 0.0000123900000000, 0.0001180100000000 ] - [ 0.0012690600000000, 0.0003775100000000, 0.0001137200000000 ] - [ -0.0002650900000000, 0.0001358500000000, -0.0000140100000000 ] - [ 0.0000053400000000, -0.0000053100000000, 0.0001599400000000 ] - [ -0.0000600200000000, 0.0000040300000000, 0.0001216600000000 ] - [ -0.0000161300000000, -0.0000421400000000, 0.0000139300000000 ] - [ -0.0000566700000000, 0.0000124000000000, 0.0000401900000000 ] - [ 0.0000439500000000, -0.0000382500000000, 0.0001192300000000 ] - [ 0.0000215200000000, 0.0000504100000000, 0.0001032500000000 ] - [ 0.0003223700000000, -0.0000029600000000, -0.0000097000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0533591500000000, -0.0107343800000000, 0.0000153800000000 ] - [ -0.0107422600000000, 0.0015418100000000, -0.0112006600000000 ] - [ 0.0015252600000000, 0.0055517000000000, 0.0039821000000000 ] - [ -0.0000352500000000, -0.0042386000000000, 0.0040145300000000 ] - [ -0.0000522100000000, -0.0001176400000000, -0.0003100900000000 ] - [ -0.0066699400000000, 0.0009081500000000, -0.0000497500000000 ] - [ -0.0041783200000000, -0.0023409600000000, -0.0000653900000000 ] - [ 0.0019383700000000, -0.0041478400000000, 0.0025543400000000 ] - [ 0.0000024700000000, -0.0000188500000000, -0.0004185400000000 ] - [ -0.0000217600000000, -0.0000235200000000, 0.0003377400000000 ] - [ -0.0000612100000000, -0.0000064600000000, 0.0009822500000000 ] - [ 0.0000022100000000, -0.0000037300000000, 0.0000588100000000 ] - [ -0.0038915100000000, -0.0004476800000000, -0.0051079900000000 ] - [ -0.0000275000000000, -0.0000208300000000, -0.0004087000000000 ] - [ 0.0000068500000000, 0.0000149100000000, -0.0004216800000000 ] - [ 0.0000626100000000, -0.0000191100000000, 0.0002382100000000 ] - [ 0.0000112200000000, 0.0000166000000000, 0.0003315400000000 ] - [ 0.0000026400000000, 0.0000153400000000, -0.0001703900000000 ] - [ 0.0000244800000000, -0.0000052900000000, -0.0001633700000000 ] - [ -0.0000281100000000, -0.0000029800000000, 0.0000268100000000 ] - [ 0.0000015900000000, 0.0000042100000000, 0.0000655900000000 ] - [ -0.0000044800000000, -0.0000035200000000, 0.0003228800000000 ] - [ -0.0000108800000000, 0.0000072200000000, 0.0003518300000000 ] - [ -0.0000293300000000, -0.0000261100000000, -0.0001692100000000 ] - [ -0.0001943800000000, -0.0000366900000000, 0.0012163400000000 ] - [ 0.0027217800000000, 0.0156112100000000, 0.0071387800000000 ] - [ -0.0000092700000000, 0.0000065200000000, 0.0002235300000000 ] - [ -0.0072480800000000, 0.0002025400000000, 0.0006083300000000 ] - [ -0.0085197000000000, -0.0027008200000000, -0.0009352400000000 ] - [ -0.0100756500000000, 0.0053714000000000, -0.0013971200000000 ] - [ 0.0018453200000000, 0.0003263900000000, -0.0003818300000000 ] - [ 0.0012418100000000, -0.0001607400000000, -0.0003560800000000 ] - [ -0.0098082300000000, -0.0031949300000000, 0.0001805200000000 ] - [ 0.0000711600000000, -0.0008014900000000, -0.0001534700000000 ] - [ -0.0000199900000000, -0.0000413900000000, -0.0000337000000000 ] - [ -0.0000291400000000, 0.0000045800000000, -0.0000060200000000 ] - [ -0.0012331200000000, -0.0003952600000000, -0.0002159900000000 ] - [ 0.0002827400000000, -0.0001012300000000, -0.0001123300000000 ] - [ 0.0000300400000000, -0.0000126300000000, -0.0000361600000000 ] - [ 0.0000287500000000, 0.0000000800000000, -0.0001156600000000 ] - [ 0.0000397900000000, 0.0000162100000000, -0.0000513900000000 ] - [ 0.0000197400000000, -0.0000205300000000, -0.0000942600000000 ] - [ 0.0000034100000000, 0.0000407200000000, -0.0001148600000000 ] - [ -0.0000238100000000, -0.0000222500000000, -0.0001182200000000 ] - [ -0.0003073100000000, 0.0000058800000000, -0.0000414100000000 ]- atom: 1 displacement: [ -0.0049999999841515, 0.0086602540469945, 0.0000000000000000 ] forces: - [ 0.0353587500000000, -0.0707390600000000, -0.0024801000000000 ] - [ -0.0065592500000000, -0.0026955700000000, -0.0067259900000000 ] - [ -0.0041121900000000, 0.0099092700000000, 0.0103133400000000 ] - [ 0.0039370100000000, 0.0008151500000000, -0.0026375500000000 ] - [ -0.0000678100000000, -0.0000205000000000, 0.0001438800000000 ] - [ -0.0047999900000000, 0.0020757800000000, -0.0000728100000000 ] - [ 0.0005959000000000, 0.0025190700000000, 0.0000530100000000 ] - [ 0.0045798800000000, 0.0053661600000000, -0.0067832600000000 ] - [ -0.0000010200000000, -0.0000217900000000, -0.0004456700000000 ] - [ 0.0000137600000000, 0.0000189300000000, 0.0007979800000000 ] - [ -0.0000413600000000, 0.0000084100000000, 0.0007681400000000 ] - [ 0.0000000600000000, 0.0000002800000000, 0.0000403900000000 ] - [ -0.0018186500000000, -0.0023810900000000, -0.0021743300000000 ] - [ 0.0000027900000000, 0.0000071200000000, -0.0004238500000000 ] - [ 0.0000323600000000, 0.0000027100000000, -0.0004493500000000 ] - [ 0.0000448400000000, -0.0000660500000000, -0.0001175900000000 ] - [ 0.0000306600000000, -0.0000014400000000, 0.0003242500000000 ] - [ -0.0000064300000000, 0.0000152100000000, -0.0002075400000000 ] - [ 0.0000285100000000, -0.0000015200000000, -0.0001724900000000 ] - [ 0.0000769800000000, 0.0000181600000000, -0.0000486300000000 ] - [ 0.0000017200000000, 0.0000033800000000, 0.0000421000000000 ] - [ -0.0000302900000000, -0.0000212100000000, 0.0002751500000000 ] - [ -0.0000096900000000, 0.0000444500000000, 0.0002919800000000 ] - [ -0.0000258900000000, -0.0000212700000000, -0.0001915000000000 ] - [ 0.0001800900000000, -0.0004328700000000, 0.0005502100000000 ] - [ -0.0129764800000000, 0.0197866300000000, 0.0133028600000000 ] - [ -0.0000111600000000, -0.0000084600000000, 0.0001266300000000 ] - [ -0.0039014500000000, 0.0073975300000000, 0.0005152300000000 ] - [ -0.0027158300000000, 0.0044897300000000, -0.0004560900000000 ] - [ -0.0089990500000000, 0.0184878900000000, -0.0033113800000000 ] - [ 0.0015833600000000, -0.0005829500000000, -0.0004640600000000 ] - [ -0.0002138000000000, -0.0013748000000000, -0.0001381100000000 ] - [ -0.0008935200000000, 0.0082564800000000, 0.0003644300000000 ] - [ -0.0000531600000000, -0.0010485400000000, -0.0000635500000000 ] - [ 0.0000030100000000, -0.0000254600000000, 0.0000369600000000 ] - [ -0.0000088100000000, -0.0000025300000000, 0.0000255300000000 ] - [ -0.0001485600000000, 0.0004514000000000, -0.0001881800000000 ] - [ 0.0010931800000000, -0.0004724300000000, -0.0000698600000000 ] - [ 0.0000246000000000, -0.0000109800000000, -0.0000015800000000 ] - [ 0.0000057800000000, 0.0000087100000000, -0.0000639700000000 ] - [ -0.0001283000000000, 0.0000879700000000, 0.0001573100000000 ] - [ 0.0000900800000000, 0.0000539900000000, -0.0002572000000000 ] - [ 0.0000181300000000, 0.0000358800000000, -0.0000763000000000 ] - [ -0.0000160400000000, -0.0000172800000000, -0.0000745900000000 ] - [ -0.0001627000000000, 0.0000855600000000, -0.0000338400000000 ]- atom: 1 displacement: [ 0.0049999999841515, -0.0086602540469945, 0.0000000000000000 ] forces: - [ -0.0360172600000000, 0.0720566600000000, 0.0018725000000000 ] - [ 0.0065635800000000, 0.0026076500000000, 0.0061772800000000 ] - [ 0.0041509100000000, -0.0100171900000000, -0.0110188800000000 ] - [ -0.0039474400000000, -0.0007847100000000, 0.0025824900000000 ] - [ 0.0000765700000000, 0.0000324900000000, -0.0002523600000000 ] - [ 0.0048282000000000, -0.0020642100000000, 0.0005113800000000 ] - [ -0.0006311700000000, -0.0025807800000000, 0.0003915200000000 ] - [ -0.0045215200000000, -0.0054087400000000, 0.0062133900000000 ] - [ -0.0000027300000000, 0.0000380300000000, -0.0004823800000000 ] - [ -0.0000179500000000, -0.0000504800000000, 0.0001365200000000 ] - [ 0.0000345700000000, 0.0000021200000000, 0.0001728300000000 ] - [ -0.0000032400000000, -0.0000084600000000, 0.0000042000000000 ] - [ 0.0018067000000000, 0.0024098400000000, 0.0021201100000000 ] - [ 0.0000078600000000, -0.0000184200000000, -0.0005175800000000 ] - [ -0.0000310000000000, 0.0000267200000000, -0.0004825200000000 ] - [ -0.0000368400000000, 0.0000537300000000, 0.0010528500000000 ] - [ -0.0000162700000000, 0.0000304300000000, 0.0001963900000000 ] - [ 0.0000032600000000, 0.0000087400000000, -0.0002355900000000 ] - [ 0.0000144300000000, -0.0000060200000000, -0.0002599800000000 ] - [ -0.0000786800000000, -0.0000288500000000, 0.0001558900000000 ] - [ 0.0000036100000000, 0.0000041900000000, 0.0000014400000000 ] - [ 0.0000214500000000, 0.0000215700000000, 0.0002392300000000 ] - [ 0.0000103700000000, -0.0000377400000000, 0.0002308300000000 ] - [ -0.0000119100000000, -0.0000341900000000, -0.0002498200000000 ] - [ -0.0002196100000000, 0.0004393300000000, -0.0005466400000000 ] - [ 0.0129481800000000, -0.0197544000000000, -0.0130155400000000 ] - [ 0.0000123800000000, 0.0000077200000000, -0.0001188200000000 ] - [ 0.0039302900000000, -0.0073989700000000, -0.0004714000000000 ] - [ 0.0024135600000000, -0.0044250500000000, 0.0006106900000000 ] - [ 0.0097384400000000, -0.0201560500000000, 0.0039880500000000 ] - [ -0.0015704700000000, 0.0006016400000000, 0.0005248700000000 ] - [ 0.0002123000000000, 0.0013940200000000, 0.0001727000000000 ] - [ 0.0010334500000000, -0.0078165600000000, -0.0001669900000000 ] - [ 0.0000467200000000, 0.0010796000000000, -0.0000897000000000 ] - [ -0.0000015200000000, 0.0000230200000000, 0.0001214500000000 ] - [ -0.0000135400000000, -0.0000094200000000, 0.0001168200000000 ] - [ 0.0001786400000000, -0.0004573500000000, 0.0000706700000000 ] - [ -0.0010967100000000, 0.0004823800000000, -0.0000914300000000 ] - [ -0.0000193300000000, -0.0000082700000000, 0.0001511400000000 ] - [ -0.0000024800000000, -0.0000026300000000, 0.0000358100000000 ] - [ 0.0001586100000000, -0.0000893100000000, -0.0001708600000000 ] - [ -0.0001164200000000, -0.0000855600000000, 0.0002273600000000 ] - [ 0.0000103900000000, -0.0000087300000000, 0.0000514200000000 ] - [ 0.0000006700000000, 0.0000191800000000, 0.0000326900000000 ] - [ 0.0001509600000000, -0.0000869600000000, 0.0000079800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000317300000000, -0.0026079700000000, -0.0626397200000000 ] - [ 0.0106170800000000, -0.0012608600000000, 0.0006219900000000 ] - [ -0.0043618800000000, 0.0099195900000000, 0.0006315000000000 ] - [ -0.0041382300000000, -0.0056824700000000, 0.0041077300000000 ] - [ 0.0007318800000000, 0.0009925800000000, 0.0012259900000000 ] - [ -0.0001453800000000, 0.0002789600000000, -0.0045480600000000 ] - [ -0.0003080200000000, -0.0001679200000000, -0.0045451700000000 ] - [ -0.0028170800000000, -0.0090858700000000, -0.0001959800000000 ] - [ -0.0000606900000000, 0.0000452600000000, 0.0009594300000000 ] - [ 0.0003073900000000, 0.0004221600000000, 0.0018291900000000 ] - [ -0.0004610400000000, -0.0001190300000000, 0.0018293800000000 ] - [ 0.0000014800000000, -0.0000047600000000, 0.0011276400000000 ] - [ 0.0054833700000000, 0.0003785700000000, 0.0047738300000000 ] - [ 0.0000530500000000, -0.0000720200000000, 0.0013804400000000 ] - [ 0.0000092900000000, 0.0000648200000000, 0.0009443300000000 ] - [ 0.0002287400000000, -0.0005605600000000, 0.0020389000000000 ] - [ -0.0000291400000000, 0.0000092600000000, 0.0016775900000000 ] - [ 0.0000622700000000, 0.0000635000000000, 0.0013516200000000 ] - [ 0.0000611700000000, -0.0000490400000000, 0.0013497500000000 ] - [ 0.0005575300000000, -0.0007923400000000, 0.0011779400000000 ] - [ 0.0000009200000000, 0.0000093200000000, 0.0010918600000000 ] - [ 0.0000218700000000, -0.0000267200000000, 0.0016771800000000 ] - [ 0.0000315900000000, 0.0000384600000000, 0.0020944600000000 ] - [ -0.0000838900000000, -0.0000304100000000, 0.0013447200000000 ] - [ -0.0072740600000000, -0.0002746300000000, 0.0078540100000000 ] - [ -0.0088568200000000, 0.0139919700000000, 0.0106554900000000 ] - [ 0.0000142800000000, -0.0000417300000000, 0.0066815400000000 ] - [ 0.0030870600000000, 0.0002696600000000, 0.0063585500000000 ] - [ -0.0003396700000000, 0.0005818200000000, 0.0117330200000000 ] - [ 0.0034666500000000, -0.0073711500000000, 0.0131318200000000 ] - [ 0.0008661000000000, -0.0008588400000000, 0.0027491300000000 ] - [ 0.0009552800000000, 0.0004180000000000, 0.0027871200000000 ] - [ 0.0004304300000000, 0.0026675000000000, 0.0123877900000000 ] - [ 0.0002740500000000, 0.0000252600000000, -0.0016662800000000 ] - [ -0.0005269800000000, -0.0008682200000000, -0.0029823600000000 ] - [ -0.0002838000000000, 0.0007912100000000, -0.0030022000000000 ] - [ 0.0008265400000000, -0.0011182700000000, -0.0051597300000000 ] - [ -0.0003650100000000, -0.0001873600000000, -0.0016671500000000 ] - [ 0.0007952600000000, 0.0001246400000000, -0.0029263300000000 ] - [ 0.0008074200000000, -0.0000019300000000, -0.0029994200000000 ] - [ 0.0000850700000000, -0.0010575500000000, -0.0030308000000000 ] - [ 0.0000766700000000, 0.0010948000000000, -0.0030465000000000 ] - [ -0.0003738700000000, 0.0007225500000000, -0.0030034200000000 ] - [ -0.0004104500000000, -0.0006947600000000, -0.0029897400000000 ] - [ 0.0009518500000000, 0.0000245400000000, -0.0031710700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001712800000000, 0.0025129600000000, 0.0641417800000000 ] - [ -0.0107163200000000, 0.0012720100000000, -0.0011150100000000 ] - [ 0.0044190300000000, -0.0100305600000000, -0.0011125300000000 ] - [ 0.0040671900000000, 0.0055858000000000, -0.0041370300000000 ] - [ -0.0007316400000000, -0.0009889000000000, -0.0013345500000000 ] - [ 0.0000974800000000, -0.0002583400000000, 0.0050001600000000 ] - [ 0.0002903300000000, 0.0001306100000000, 0.0050041800000000 ] - [ 0.0028093900000000, 0.0091462000000000, -0.0002881600000000 ] - [ 0.0000675600000000, -0.0000232000000000, -0.0018786300000000 ] - [ -0.0002970900000000, -0.0004277200000000, -0.0009019100000000 ] - [ 0.0004476300000000, 0.0001224200000000, -0.0008978400000000 ] - [ -0.0000039100000000, -0.0000015000000000, -0.0010651400000000 ] - [ -0.0053757400000000, -0.0003645300000000, -0.0047982400000000 ] - [ -0.0000553100000000, 0.0000624000000000, -0.0023008200000000 ] - [ -0.0000165600000000, -0.0000511100000000, -0.0018794600000000 ] - [ -0.0002194400000000, 0.0005306400000000, -0.0011148200000000 ] - [ 0.0000523300000000, 0.0000206200000000, -0.0011512000000000 ] - [ -0.0000487200000000, -0.0000260600000000, -0.0017818300000000 ] - [ -0.0000157600000000, 0.0000357800000000, -0.0017753800000000 ] - [ -0.0005603100000000, 0.0007840300000000, -0.0010732500000000 ] - [ 0.0000031900000000, -0.0000011500000000, -0.0010689700000000 ] - [ -0.0000327800000000, 0.0000336900000000, -0.0011537600000000 ] - [ -0.0000433500000000, -0.0000402500000000, -0.0015691500000000 ] - [ 0.0000354200000000, -0.0000323300000000, -0.0017845200000000 ] - [ 0.0072814500000000, 0.0002776100000000, -0.0078838300000000 ] - [ 0.0086953000000000, -0.0137433600000000, -0.0107253700000000 ] - [ -0.0000057100000000, 0.0000391900000000, -0.0066618100000000 ] - [ -0.0031224200000000, -0.0002348000000000, -0.0075492800000000 ] - [ 0.0002636800000000, -0.0005956900000000, -0.0116797900000000 ] - [ -0.0034499200000000, 0.0072387000000000, -0.0131582600000000 ] - [ -0.0008240700000000, 0.0008716400000000, -0.0027009400000000 ] - [ -0.0009733000000000, -0.0003941600000000, -0.0027565900000000 ] - [ -0.0003751600000000, -0.0025729700000000, -0.0123720000000000 ] - [ -0.0003168500000000, -0.0000072800000000, 0.0015799400000000 ] - [ 0.0005100600000000, 0.0008331900000000, 0.0031110600000000 ] - [ 0.0002447300000000, -0.0007709300000000, 0.0031111300000000 ] - [ -0.0007584800000000, 0.0010604600000000, 0.0049960000000000 ] - [ 0.0003874800000000, 0.0002318400000000, 0.0015782400000000 ] - [ -0.0007613700000000, -0.0001396000000000, 0.0030478700000000 ] - [ -0.0008410000000000, 0.0000059700000000, 0.0030085900000000 ] - [ -0.0000660000000000, 0.0010308900000000, 0.0029926800000000 ] - [ -0.0001170300000000, -0.0011025000000000, 0.0029918500000000 ] - [ 0.0004188800000000, -0.0007202400000000, 0.0030113300000000 ] - [ 0.0004064600000000, 0.0007227200000000, 0.0029794600000000 ] - [ -0.0009406500000000, -0.0000221800000000, 0.0031158200000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000482600000000, 0.0046120500000000, -0.0038877800000000 ] - [ 0.0000117600000000, -0.0001010600000000, 0.0002325100000000 ] - [ 0.0000838100000000, -0.0001152700000000, -0.0014849000000000 ] - [ -0.0248256000000000, 0.0000764700000000, 0.0001617200000000 ] - [ -0.0000257500000000, 0.0000028800000000, -0.0000537700000000 ] - [ 0.0063186100000000, -0.0005846200000000, 0.0070875500000000 ] - [ -0.0012936100000000, -0.0034650500000000, -0.0025993000000000 ] - [ 0.0000510200000000, -0.0000629400000000, 0.0004704500000000 ] - [ 0.0000274400000000, 0.0001169600000000, 0.0000933600000000 ] - [ -0.0011573000000000, 0.0024617300000000, -0.0019358500000000 ] - [ -0.0006261200000000, -0.0030694100000000, -0.0025723200000000 ] - [ 0.0000000300000000, -0.0000149200000000, 0.0000213800000000 ] - [ 0.0037960700000000, 0.0000373800000000, -0.0000205300000000 ] - [ 0.0000762300000000, 0.0000213400000000, -0.0000685600000000 ] - [ -0.0000194400000000, 0.0000451700000000, -0.0014235500000000 ] - [ 0.0038981900000000, 0.0001516600000000, 0.0059260300000000 ] - [ 0.0000037600000000, 0.0000154300000000, 0.0002639600000000 ] - [ -0.0000026700000000, 0.0000128200000000, -0.0002150800000000 ] - [ 0.0000206700000000, -0.0000056200000000, -0.0002190100000000 ] - [ 0.0000001000000000, 0.0000081400000000, 0.0000554500000000 ] - [ 0.0000105600000000, 0.0000043400000000, 0.0000270800000000 ] - [ -0.0000019200000000, 0.0000043100000000, 0.0002597100000000 ] - [ 0.0000027100000000, 0.0000000500000000, 0.0002571400000000 ] - [ -0.0000170900000000, -0.0000269200000000, -0.0002210200000000 ] - [ 0.0000537000000000, 0.0000419900000000, 0.0000044900000000 ] - [ 0.0194107900000000, -0.0009477600000000, -0.0000138000000000 ] - [ -0.0000925500000000, -0.0000284500000000, 0.0000076100000000 ] - [ 0.0002142500000000, -0.0006472100000000, 0.0000272500000000 ] - [ 0.0043764100000000, 0.0046287800000000, -0.0005423600000000 ] - [ -0.0044368000000000, 0.0024640400000000, 0.0016855800000000 ] - [ -0.0006418600000000, -0.0000066000000000, -0.0001014200000000 ] - [ 0.0003006500000000, 0.0004107700000000, 0.0001073300000000 ] - [ 0.0016536300000000, -0.0043300800000000, -0.0012139500000000 ] - [ -0.0003792900000000, 0.0054993600000000, -0.0033245700000000 ] - [ 0.0002895900000000, -0.0003635900000000, 0.0001178500000000 ] - [ 0.0002112300000000, 0.0004864700000000, -0.0000039000000000 ] - [ 0.0019080000000000, -0.0054069800000000, -0.0022693000000000 ] - [ -0.0087615800000000, -0.0019286000000000, 0.0053499200000000 ] - [ -0.0004807000000000, -0.0000015700000000, 0.0001064400000000 ] - [ -0.0000102500000000, 0.0000072600000000, -0.0000250300000000 ] - [ 0.0000150300000000, 0.0000097400000000, -0.0000268600000000 ] - [ -0.0000306800000000, -0.0000209000000000, -0.0000074300000000 ] - [ 0.0000222600000000, 0.0000298100000000, -0.0000112300000000 ] - [ -0.0000003000000000, -0.0000082700000000, -0.0000164200000000 ] - [ -0.0000012300000000, -0.0000131200000000, -0.0000048800000000 ]- atom: 4 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000368000000000, -0.0045545700000000, 0.0043076900000000 ] - [ 0.0000043600000000, 0.0001014600000000, -0.0007384100000000 ] - [ -0.0000652700000000, 0.0000943300000000, 0.0009772600000000 ] - [ 0.0245849000000000, 0.0000792900000000, 0.0001757400000000 ] - [ 0.0000302300000000, 0.0000017500000000, -0.0000625700000000 ] - [ -0.0063934600000000, 0.0006091500000000, -0.0067677300000000 ] - [ 0.0012450800000000, 0.0034536900000000, 0.0030391500000000 ] - [ -0.0001006200000000, 0.0000477800000000, -0.0009706100000000 ] - [ -0.0000161600000000, -0.0000961500000000, -0.0010194000000000 ] - [ 0.0011758000000000, -0.0024713700000000, 0.0028395600000000 ] - [ 0.0006566800000000, 0.0030677800000000, 0.0034973700000000 ] - [ -0.0000023500000000, 0.0000078500000000, 0.0000410600000000 ] - [ -0.0037907400000000, 0.0000350800000000, -0.0000453900000000 ] - [ -0.0000777000000000, -0.0000249400000000, -0.0008673500000000 ] - [ 0.0000079900000000, -0.0000350500000000, 0.0004944700000000 ] - [ -0.0039076200000000, -0.0001630300000000, -0.0049332100000000 ] - [ 0.0000167000000000, 0.0000176700000000, 0.0002588400000000 ] - [ 0.0000185600000000, 0.0000221000000000, -0.0002148500000000 ] - [ 0.0000257100000000, -0.0000075600000000, -0.0002116400000000 ] - [ -0.0000035600000000, -0.0000152700000000, 0.0000625300000000 ] - [ -0.0000037100000000, 0.0000045400000000, -0.0000503300000000 ] - [ -0.0000144400000000, 0.0000055800000000, 0.0002633600000000 ] - [ -0.0000133500000000, -0.0000017600000000, 0.0002641900000000 ] - [ -0.0000301100000000, -0.0000337200000000, -0.0002185300000000 ] - [ -0.0000570400000000, -0.0000394900000000, 0.0000010600000000 ] - [ -0.0194159800000000, 0.0006437600000000, -0.0000154500000000 ] - [ 0.0001041200000000, 0.0000275200000000, 0.0000095400000000 ] - [ -0.0002207600000000, 0.0006450500000000, 0.0000200500000000 ] - [ -0.0044501100000000, -0.0045853200000000, 0.0005299400000000 ] - [ 0.0048139000000000, -0.0024817300000000, -0.0018471300000000 ] - [ 0.0006892300000000, 0.0000184700000000, 0.0001600600000000 ] - [ -0.0003145300000000, -0.0003870600000000, -0.0000692100000000 ] - [ -0.0017493200000000, 0.0042566700000000, 0.0011844000000000 ] - [ 0.0004244200000000, -0.0054754200000000, 0.0031858100000000 ] - [ -0.0003045400000000, 0.0003350900000000, 0.0000121100000000 ] - [ -0.0002543100000000, -0.0004725200000000, 0.0001152500000000 ] - [ -0.0017968800000000, 0.0054169200000000, 0.0021685000000000 ] - [ 0.0086982900000000, 0.0019749800000000, -0.0055186200000000 ] - [ 0.0005191200000000, -0.0000174300000000, 0.0000146200000000 ] - [ -0.0000206600000000, -0.0000043600000000, 0.0000263000000000 ] - [ 0.0000016200000000, -0.0000312100000000, -0.0000124200000000 ] - [ -0.0000129700000000, 0.0000060500000000, -0.0000471300000000 ] - [ 0.0000225600000000, -0.0000250100000000, 0.0000096500000000 ] - [ -0.0000043600000000, 0.0000352600000000, -0.0000021000000000 ] - [ 0.0000181200000000, 0.0000151200000000, -0.0000463700000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0039851700000000, -0.0052786700000000, 0.0043251900000000 ] - [ 0.0001908300000000, -0.0003984000000000, 0.0010068200000000 ] - [ -0.0004404400000000, 0.0000339400000000, 0.0010068200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0321824100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007313900000000 ] - [ 0.0065640500000000, -0.0008119300000000, 0.0043251900000000 ] - [ -0.0025788700000000, 0.0060906000000000, 0.0043251900000000 ] - [ 0.0002496100000000, 0.0003644600000000, 0.0010068200000000 ] - [ 0.0000201300000000, -0.0001035000000000, 0.0006528600000000 ] - [ -0.0021749400000000, -0.0047167600000000, 0.0052683800000000 ] - [ -0.0029973600000000, 0.0042419300000000, 0.0052683800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007713300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053102300000000 ] - [ 0.0000795700000000, 0.0000691800000000, 0.0006528600000000 ] - [ -0.0000997000000000, 0.0000343200000000, 0.0006528600000000 ] - [ 0.0051723000000000, 0.0004748300000000, 0.0052683800000000 ] - [ -0.0000363000000000, 0.0000097000000000, 0.0013442100000000 ] - [ 0.0000102200000000, 0.0000503300000000, 0.0008661200000000 ] - [ 0.0000384700000000, -0.0000340200000000, 0.0008661200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008041000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007734000000000 ] - [ 0.0000097500000000, -0.0000362800000000, 0.0013442100000000 ] - [ 0.0000265500000000, 0.0000265800000000, 0.0013442100000000 ] - [ -0.0000487000000000, -0.0000163100000000, 0.0008661200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046134400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0339967400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046659600000000 ] - [ 0.0006714800000000, 0.0002166600000000, -0.0021071800000000 ] - [ -0.0005660100000000, 0.0069010800000000, 0.0094482200000000 ] - [ 0.0062595100000000, -0.0029603600000000, 0.0094482200000000 ] - [ -0.0005233800000000, 0.0004731900000000, -0.0021071800000000 ] - [ -0.0001481100000000, -0.0006898500000000, -0.0021071800000000 ] - [ -0.0056935000000000, -0.0039407100000000, 0.0094482200000000 ] - [ -0.0073002800000000, 0.0060798400000000, 0.0052339900000000 ] - [ -0.0002360600000000, -0.0004339000000000, -0.0020736200000000 ] - [ -0.0002577400000000, 0.0004213800000000, -0.0020736200000000 ] - [ -0.0016151500000000, -0.0093621400000000, 0.0052339900000000 ] - [ 0.0089154300000000, 0.0032823100000000, 0.0052339900000000 ] - [ 0.0004938000000000, 0.0000125200000000, -0.0020736200000000 ] - [ 0.0005832300000000, -0.0000129400000000, -0.0021281800000000 ] - [ -0.0002923400000000, -0.0005070200000000, -0.0021269200000000 ] - [ -0.0002929200000000, 0.0005066900000000, -0.0021269200000000 ] - [ -0.0002804100000000, 0.0005115700000000, -0.0021281800000000 ] - [ -0.0003028300000000, -0.0004986200000000, -0.0021281800000000 ] - [ 0.0005852600000000, 0.0000003300000000, -0.0021269200000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0040667700000000, 0.0053965500000000, -0.0038990400000000 ] - [ -0.0002040100000000, 0.0004180400000000, -0.0015304400000000 ] - [ 0.0004640400000000, -0.0000323400000000, -0.0015304400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0322624200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008421200000000 ] - [ -0.0067069300000000, 0.0008236500000000, -0.0038990400000000 ] - [ 0.0026401600000000, -0.0062202000000000, -0.0038990400000000 ] - [ -0.0002600300000000, -0.0003856900000000, -0.0015304400000000 ] - [ -0.0000356700000000, 0.0001013100000000, -0.0015840900000000 ] - [ 0.0021184000000000, 0.0046196300000000, -0.0042933000000000 ] - [ 0.0029415200000000, -0.0041444000000000, -0.0042933000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007235800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052476900000000 ] - [ -0.0000699100000000, -0.0000815400000000, -0.0015840900000000 ] - [ 0.0001055700000000, -0.0000197700000000, -0.0015840900000000 ] - [ -0.0050599200000000, -0.0004752300000000, -0.0042933000000000 ] - [ 0.0000364600000000, 0.0000064700000000, -0.0008217800000000 ] - [ -0.0000306900000000, -0.0000103100000000, -0.0013077200000000 ] - [ 0.0000064100000000, 0.0000317300000000, -0.0013077200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006924500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007388600000000 ] - [ -0.0000238300000000, 0.0000283400000000, -0.0008217800000000 ] - [ -0.0000126300000000, -0.0000348100000000, -0.0008217800000000 ] - [ 0.0000242700000000, -0.0000214200000000, -0.0013077200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046137000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0339165200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046475600000000 ] - [ -0.0006634300000000, -0.0002439300000000, 0.0021300000000000 ] - [ 0.0005363800000000, -0.0068117600000000, -0.0095416800000000 ] - [ -0.0061673500000000, 0.0029413600000000, -0.0095416800000000 ] - [ 0.0005429600000000, -0.0004525800000000, 0.0021300000000000 ] - [ 0.0001204700000000, 0.0006965100000000, 0.0021300000000000 ] - [ 0.0056309600000000, 0.0038704000000000, -0.0095416800000000 ] - [ 0.0072836500000000, -0.0060752100000000, -0.0052861500000000 ] - [ 0.0002360000000000, 0.0004303000000000, 0.0022212900000000 ] - [ 0.0002546600000000, -0.0004195300000000, 0.0022212900000000 ] - [ 0.0016194600000000, 0.0093454300000000, -0.0052861500000000 ] - [ -0.0089031100000000, -0.0032702200000000, -0.0052861500000000 ] - [ -0.0004906500000000, -0.0000107700000000, 0.0022212900000000 ] - [ -0.0005780100000000, -0.0000037800000000, 0.0020917500000000 ] - [ 0.0003164300000000, 0.0005057300000000, 0.0020983800000000 ] - [ 0.0002797600000000, -0.0005269000000000, 0.0020983800000000 ] - [ 0.0002922800000000, -0.0004986800000000, 0.0020917500000000 ] - [ 0.0002857300000000, 0.0005024600000000, 0.0020917500000000 ] - [ -0.0005961900000000, 0.0000211700000000, 0.0020983800000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001916800000000, 0.0003580700000000, -0.0070177400000000 ] - [ 0.0236323600000000, 0.0004241500000000, 0.0163032800000000 ] - [ -0.0041546700000000, 0.0146695700000000, -0.0078768700000000 ] - [ 0.0000494600000000, -0.0000484300000000, -0.0000124400000000 ] - [ 0.0194109700000000, 0.0006335800000000, -0.0000509500000000 ] - [ -0.0001832400000000, -0.0002172800000000, 0.0040845900000000 ] - [ -0.0004906500000000, 0.0003180700000000, 0.0036111100000000 ] - [ -0.0026647900000000, -0.0164854300000000, -0.0090136700000000 ] - [ 0.0000118800000000, 0.0000073300000000, -0.0004462700000000 ] - [ -0.0000103900000000, 0.0000074200000000, 0.0004193600000000 ] - [ -0.0000136100000000, -0.0000050600000000, 0.0004947600000000 ] - [ -0.0000930400000000, 0.0000246100000000, 0.0000350600000000 ] - [ -0.0000904500000000, 0.0000294000000000, -0.0000388800000000 ] - [ -0.0000191600000000, -0.0000133000000000, -0.0004313600000000 ] - [ -0.0000016400000000, 0.0000125300000000, -0.0004994100000000 ] - [ 0.0000158800000000, -0.0000184700000000, 0.0004609000000000 ] - [ -0.0026972100000000, -0.0165253600000000, -0.0085255200000000 ] - [ -0.0004631100000000, 0.0003499600000000, 0.0031853300000000 ] - [ -0.0001357100000000, -0.0002396500000000, 0.0036706700000000 ] - [ 0.0194062500000000, 0.0009567300000000, 0.0000436200000000 ] - [ 0.0000534400000000, -0.0000388800000000, -0.0000218900000000 ] - [ -0.0042447500000000, 0.0147434300000000, -0.0073651200000000 ] - [ 0.0235647700000000, 0.0004033000000000, 0.0164944400000000 ] - [ 0.0001291400000000, 0.0002943000000000, -0.0075200200000000 ] - [ -0.1999095500000000, -0.0000004600000000, 0.0000289000000000 ] - [ 0.0007629000000000, -0.0000006000000000, -0.0000057500000000 ] - [ 0.0007808900000000, -0.0000001500000000, 0.0000062300000000 ] - [ 0.0254760800000000, 0.0005417000000000, -0.0148686200000000 ] - [ -0.0035689300000000, -0.0000764400000000, -0.0011946200000000 ] - [ 0.0014871200000000, -0.0025427500000000, 0.0004787500000000 ] - [ 0.0196283100000000, -0.0050917600000000, 0.0084635400000000 ] - [ 0.0184040000000000, 0.0042139700000000, 0.0076708900000000 ] - [ 0.0011735700000000, 0.0030926800000000, 0.0006960100000000 ] - [ 0.0000067400000000, 0.0000411200000000, -0.0000034800000000 ] - [ -0.0001319200000000, -0.0000014200000000, 0.0000822200000000 ] - [ -0.0000651000000000, -0.0000800400000000, -0.0000294300000000 ] - [ -0.0000086700000000, -0.0001204800000000, -0.0001230700000000 ] - [ -0.0001000800000000, 0.0000587600000000, -0.0000256600000000 ] - [ 0.0000683100000000, 0.0000212500000000, 0.0001015100000000 ] - [ 0.0011142200000000, 0.0031060700000000, 0.0007218200000000 ] - [ 0.0183343400000000, 0.0038999800000000, 0.0074030000000000 ] - [ 0.0194120600000000, -0.0047143500000000, 0.0080881300000000 ] - [ 0.0015494800000000, -0.0025733500000000, 0.0004947300000000 ] - [ -0.0035678300000000, -0.0000238000000000, -0.0011897000000000 ] - [ 0.0279506600000000, 0.0006094900000000, -0.0167783800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012144600000000, -0.0000582100000000, 0.0080793500000000 ] - [ 0.0132639100000000, 0.0006447500000000, 0.0104217600000000 ] - [ -0.0060735900000000, -0.0118092500000000, 0.0104217600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045926400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0340265500000000 ] - [ 0.0006576400000000, -0.0010226500000000, 0.0080793500000000 ] - [ 0.0005568200000000, 0.0010808600000000, 0.0080793500000000 ] - [ -0.0071903200000000, 0.0111645100000000, 0.0104217600000000 ] - [ -0.0002290800000000, 0.0000166900000000, 0.0061944000000000 ] - [ 0.0001163800000000, 0.0001773100000000, 0.0071296000000000 ] - [ 0.0000953700000000, -0.0001894400000000, 0.0071296000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046827000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046321700000000 ] - [ 0.0001000800000000, -0.0002067300000000, 0.0061944000000000 ] - [ 0.0001290000000000, 0.0001900400000000, 0.0061944000000000 ] - [ -0.0002117500000000, 0.0000121300000000, 0.0071296000000000 ] - [ -0.0070669900000000, 0.0109994900000000, 0.0109445300000000 ] - [ 0.0005346300000000, 0.0011079700000000, 0.0076410100000000 ] - [ 0.0006922200000000, -0.0010169800000000, 0.0076410100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0338892800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046284800000000 ] - [ -0.0059923400000000, -0.0116199400000000, 0.0109445300000000 ] - [ 0.0130593300000000, 0.0006204500000000, 0.0109445300000000 ] - [ -0.0012268400000000, -0.0000909800000000, 0.0076410100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2962700900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0286114500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0286239300000000 ] - [ -0.0240560100000000, -0.0012137400000000, 0.0492756800000000 ] - [ -0.0021615500000000, -0.0030577100000000, -0.0130138400000000 ] - [ -0.0015672800000000, 0.0034008100000000, -0.0130138400000000 ] - [ 0.0130791300000000, -0.0202262500000000, 0.0492756800000000 ] - [ 0.0109768800000000, 0.0214399900000000, 0.0492756800000000 ] - [ 0.0037288300000000, -0.0003431000000000, -0.0130138400000000 ] - [ 0.0036021000000000, -0.0000225800000000, -0.0130531100000000 ] - [ -0.0018250500000000, -0.0031157200000000, -0.0129076500000000 ] - [ -0.0017857700000000, 0.0031383900000000, -0.0129076500000000 ] - [ -0.0017815000000000, 0.0031308000000000, -0.0130531100000000 ] - [ -0.0018206000000000, -0.0031082200000000, -0.0130531100000000 ] - [ 0.0036108100000000, -0.0000226800000000, -0.0129076500000000 ] - [ 0.0037290400000000, -0.0003546400000000, -0.0130521800000000 ] - [ 0.0103617400000000, 0.0202566400000000, 0.0484786500000000 ] - [ 0.0123619000000000, -0.0191018500000000, 0.0484786500000000 ] - [ -0.0015573900000000, 0.0034067700000000, -0.0130521800000000 ] - [ -0.0021716500000000, -0.0030521300000000, -0.0130521800000000 ] - [ -0.0227236400000000, -0.0011547900000000, 0.0484786500000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0072542000000000, -0.0003078200000000, 0.0033505700000000 ] - [ 0.0205074100000000, -0.0009545700000000, -0.0079975200000000 ] - [ 0.0089516100000000, -0.0022850500000000, -0.0006103900000000 ] - [ 0.0002021400000000, -0.0004747100000000, 0.0006474200000000 ] - [ 0.0016495700000000, -0.0062158800000000, -0.0057718600000000 ] - [ -0.0018144700000000, -0.0004572300000000, -0.0006190700000000 ] - [ -0.0012943200000000, -0.0000188600000000, -0.0009485200000000 ] - [ 0.0097907700000000, 0.0046203700000000, 0.0001348300000000 ] - [ -0.0000304000000000, -0.0000021900000000, 0.0003834900000000 ] - [ -0.0000003500000000, 0.0000051500000000, 0.0012612100000000 ] - [ 0.0000183000000000, -0.0000336800000000, 0.0014529300000000 ] - [ -0.0000151700000000, -0.0000070200000000, 0.0006091800000000 ] - [ -0.0004807300000000, -0.0000802900000000, 0.0004747700000000 ] - [ 0.0000134400000000, -0.0000347100000000, 0.0003695100000000 ] - [ 0.0000163600000000, 0.0000391200000000, 0.0003784300000000 ] - [ -0.0000247800000000, 0.0000039200000000, 0.0012328900000000 ] - [ -0.0000649800000000, -0.0000784900000000, 0.0005782100000000 ] - [ 0.0000046200000000, -0.0000174100000000, 0.0006723500000000 ] - [ -0.0000016300000000, 0.0000129500000000, 0.0006408300000000 ] - [ -0.0004577600000000, 0.0067581700000000, -0.0072647900000000 ] - [ 0.0000064600000000, -0.0000046300000000, 0.0006156600000000 ] - [ 0.0000808600000000, 0.0001004300000000, 0.0006526800000000 ] - [ 0.0004715500000000, 0.0000492100000000, -0.0010701200000000 ] - [ 0.0002827900000000, -0.0000340300000000, 0.0007175300000000 ] - [ 0.0277965000000000, 0.0007895000000000, -0.0244097200000000 ] - [ 0.0011379800000000, 0.0027598900000000, 0.0037411900000000 ] - [ 0.0000348200000000, 0.0000608100000000, 0.0036321300000000 ] - [ -0.1329794100000000, -0.0033387200000000, 0.0455296200000000 ] - [ 0.0028776800000000, -0.0017045000000000, -0.0068345200000000 ] - [ -0.0012120800000000, -0.0006265600000000, 0.0010009800000000 ] - [ 0.0230955900000000, -0.0092583900000000, 0.0054428700000000 ] - [ 0.0196909400000000, 0.0112336100000000, 0.0055089500000000 ] - [ -0.0013047200000000, 0.0001753900000000, 0.0006325800000000 ] - [ 0.0004479200000000, -0.0003735900000000, -0.0017658300000000 ] - [ -0.0002283700000000, -0.0003891900000000, -0.0015618100000000 ] - [ -0.0002405000000000, 0.0003805500000000, -0.0015590000000000 ] - [ -0.0003878300000000, 0.0002631100000000, -0.0015948300000000 ] - [ -0.0001638800000000, -0.0003387700000000, -0.0017608600000000 ] - [ 0.0004628100000000, -0.0000339200000000, -0.0015792100000000 ] - [ 0.0004526600000000, 0.0000730600000000, -0.0015972000000000 ] - [ -0.0019747500000000, -0.0033894100000000, -0.0032101700000000 ] - [ -0.0022535700000000, 0.0032259600000000, -0.0026538600000000 ] - [ -0.0002302400000000, 0.0003114500000000, -0.0015790600000000 ] - [ -0.0001169200000000, -0.0004256600000000, -0.0017820000000000 ] - [ 0.0200298700000000, 0.0000226100000000, -0.0034904400000000 ]- atom: 28 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0072495000000000, 0.0003592000000000, -0.0028824900000000 ] - [ -0.0223302100000000, 0.0010938600000000, 0.0081662900000000 ] - [ -0.0088824800000000, 0.0020566000000000, 0.0001354600000000 ] - [ -0.0002089600000000, 0.0004696900000000, -0.0006862600000000 ] - [ -0.0017823200000000, 0.0060839500000000, 0.0055493200000000 ] - [ 0.0017861300000000, 0.0004772300000000, 0.0010184300000000 ] - [ 0.0013103800000000, -0.0000134400000000, 0.0013628600000000 ] - [ -0.0098080200000000, -0.0044665900000000, -0.0006372100000000 ] - [ 0.0000246400000000, 0.0000188700000000, -0.0013026800000000 ] - [ -0.0000017600000000, -0.0000337300000000, -0.0003180500000000 ] - [ -0.0000313000000000, 0.0000418300000000, -0.0005046900000000 ] - [ 0.0000106200000000, -0.0000009400000000, -0.0005534000000000 ] - [ 0.0004885100000000, 0.0000879700000000, -0.0005131500000000 ] - [ -0.0000046300000000, 0.0000225100000000, -0.0012982300000000 ] - [ -0.0000169500000000, -0.0000101000000000, -0.0012996200000000 ] - [ 0.0000305600000000, -0.0000180800000000, -0.0002920100000000 ] - [ 0.0000812000000000, 0.0001204800000000, -0.0000410000000000 ] - [ -0.0000108600000000, 0.0000413700000000, -0.0011054200000000 ] - [ 0.0000418600000000, -0.0000216000000000, -0.0010644500000000 ] - [ 0.0003693400000000, -0.0067128500000000, 0.0073227400000000 ] - [ -0.0000028200000000, 0.0000113800000000, -0.0005668100000000 ] - [ -0.0000875400000000, -0.0001099500000000, -0.0001233400000000 ] - [ -0.0004787600000000, -0.0000417700000000, 0.0015773200000000 ] - [ -0.0003194100000000, -0.0000202800000000, -0.0011425600000000 ] - [ -0.0256185800000000, -0.0007206500000000, 0.0223858900000000 ] - [ -0.0011532700000000, -0.0027751600000000, -0.0037163200000000 ] - [ -0.0000357700000000, -0.0000605900000000, -0.0035834800000000 ] - [ 0.1326172000000000, 0.0032473200000000, -0.0441005900000000 ] - [ -0.0028427000000000, 0.0017060000000000, 0.0069123500000000 ] - [ 0.0011609900000000, 0.0006363300000000, -0.0010092700000000 ] - [ -0.0229825900000000, 0.0090620900000000, -0.0053438200000000 ] - [ -0.0196207500000000, -0.0109914400000000, -0.0054213400000000 ] - [ 0.0012948700000000, -0.0002175700000000, -0.0006428500000000 ] - [ -0.0004509100000000, 0.0003962900000000, 0.0016003800000000 ] - [ 0.0002261900000000, 0.0003814900000000, 0.0017020100000000 ] - [ 0.0002153000000000, -0.0003879500000000, 0.0016833600000000 ] - [ 0.0004088000000000, -0.0002485500000000, 0.0014361500000000 ] - [ 0.0001646900000000, 0.0003391500000000, 0.0015866500000000 ] - [ -0.0004541200000000, 0.0000158300000000, 0.0017102500000000 ] - [ -0.0004466000000000, -0.0000686300000000, 0.0015489300000000 ] - [ 0.0019229100000000, 0.0033727500000000, 0.0032073200000000 ] - [ 0.0021479800000000, -0.0032455700000000, 0.0026414700000000 ] - [ 0.0002526800000000, -0.0002782900000000, 0.0015337000000000 ] - [ 0.0001002400000000, 0.0004222700000000, 0.0017185400000000 ] - [ -0.0198342800000000, -0.0000207200000000, 0.0033496600000000 ]- atom: 28 displacement: [ -0.0049999999841515, 0.0086602540469945, 0.0000000000000000 ] forces: - [ -0.0037823100000000, 0.0074893600000000, -0.0011267700000000 ] - [ -0.0122913000000000, 0.0072126500000000, 0.0044340300000000 ] - [ -0.0051022200000000, 0.0055424500000000, -0.0003805000000000 ] - [ -0.0006637900000000, -0.0000258100000000, -0.0001531000000000 ] - [ -0.0046043200000000, 0.0024026400000000, -0.0006281000000000 ] - [ 0.0014359400000000, -0.0006015500000000, 0.0011633800000000 ] - [ -0.0002644500000000, -0.0011984100000000, 0.0005332000000000 ] - [ -0.0019837800000000, 0.0076180200000000, 0.0019048500000000 ] - [ 0.0000133800000000, 0.0000208800000000, -0.0008880100000000 ] - [ -0.0000053700000000, -0.0000111100000000, -0.0000696700000000 ] - [ -0.0000300500000000, 0.0000152400000000, -0.0000406800000000 ] - [ 0.0000079000000000, 0.0000107600000000, -0.0002713200000000 ] - [ 0.0002509200000000, 0.0004815500000000, -0.0002599900000000 ] - [ -0.0000047300000000, 0.0000074200000000, -0.0008849100000000 ] - [ -0.0000192500000000, 0.0000073000000000, -0.0008990800000000 ] - [ 0.0000213100000000, -0.0000138200000000, 0.0001970300000000 ] - [ 0.0007432800000000, -0.0005949600000000, 0.0001241400000000 ] - [ -0.0001149900000000, 0.0000637700000000, -0.0012119700000000 ] - [ 0.0001875500000000, 0.0000662800000000, -0.0001349500000000 ] - [ 0.0049344200000000, -0.0071731300000000, 0.0089732200000000 ] - [ -0.0000113400000000, -0.0000010600000000, -0.0002855200000000 ] - [ -0.0008180200000000, -0.0007915500000000, -0.0001232200000000 ] - [ -0.0003088400000000, 0.0012976800000000, 0.0007962200000000 ] - [ -0.0001739300000000, 0.0000581300000000, -0.0006681000000000 ] - [ -0.0126688700000000, 0.0139046800000000, 0.0105297100000000 ] - [ 0.0021065600000000, -0.0028909600000000, -0.0021782800000000 ] - [ 0.0000100500000000, -0.0001295200000000, -0.0018227600000000 ] - [ 0.0632972000000000, -0.0621864200000000, -0.0262883100000000 ] - [ -0.0015534000000000, -0.0004197800000000, 0.0036773500000000 ] - [ -0.0013066100000000, 0.0025480800000000, -0.0053211800000000 ] - [ -0.0146078600000000, 0.0142386000000000, -0.0020891500000000 ] - [ -0.0050248300000000, 0.0069384700000000, -0.0028233000000000 ] - [ 0.0008231600000000, 0.0016109500000000, 0.0046018900000000 ] - [ -0.0001665100000000, 0.0003692500000000, 0.0008185900000000 ] - [ 0.0001022500000000, 0.0001936300000000, 0.0009138500000000 ] - [ 0.0001146800000000, -0.0001961500000000, 0.0008872800000000 ] - [ 0.0000339700000000, -0.0001074500000000, 0.0005398200000000 ] - [ -0.0002846400000000, 0.0003227100000000, 0.0008312500000000 ] - [ -0.0002492400000000, 0.0000294300000000, 0.0009080500000000 ] - [ -0.0005561000000000, 0.0001356200000000, 0.0009273300000000 ] - [ -0.0023929300000000, 0.0033570900000000, 0.0075433000000000 ] - [ 0.0043309200000000, 0.0002314900000000, -0.0046684000000000 ] - [ 0.0004653600000000, 0.0000827200000000, 0.0006171300000000 ] - [ 0.0000758500000000, -0.0000210300000000, 0.0008793600000000 ] - [ -0.0099650000000000, 0.0001058800000000, 0.0014162800000000 ]- atom: 28 displacement: [ 0.0049999999841515, -0.0086602540469945, 0.0000000000000000 ] forces: - [ 0.0038191500000000, -0.0074380100000000, 0.0015505700000000 ] - [ 0.0117945400000000, -0.0072889000000000, -0.0047841600000000 ] - [ 0.0056065000000000, -0.0065700800000000, 0.0002214400000000 ] - [ 0.0006610500000000, 0.0000167100000000, 0.0001109900000000 ] - [ 0.0045458900000000, -0.0024955200000000, 0.0004780300000000 ] - [ -0.0014877500000000, 0.0005997100000000, -0.0007525600000000 ] - [ 0.0002851500000000, 0.0011868400000000, -0.0001067800000000 ] - [ 0.0021841700000000, -0.0071614900000000, -0.0022563100000000 ] - [ -0.0000203800000000, -0.0000040100000000, -0.0000405400000000 ] - [ 0.0000029600000000, -0.0000191500000000, 0.0010021500000000 ] - [ 0.0000172100000000, -0.0000042800000000, 0.0009806800000000 ] - [ -0.0000121800000000, -0.0000183700000000, 0.0003161900000000 ] - [ -0.0002471300000000, -0.0004746200000000, 0.0002138400000000 ] - [ 0.0000141300000000, -0.0000191200000000, -0.0000538600000000 ] - [ 0.0000207800000000, 0.0000229400000000, -0.0000307300000000 ] - [ -0.0000129500000000, -0.0000013800000000, 0.0007324600000000 ] - [ -0.0007354900000000, 0.0006233900000000, 0.0004049600000000 ] - [ 0.0001083900000000, -0.0000403200000000, 0.0007722800000000 ] - [ -0.0001461300000000, -0.0000738800000000, -0.0002983800000000 ] - [ -0.0049811600000000, 0.0072460900000000, -0.0088454100000000 ] - [ 0.0000153300000000, 0.0000090900000000, 0.0003282800000000 ] - [ 0.0008115700000000, 0.0007963900000000, 0.0006457500000000 ] - [ 0.0003147300000000, -0.0012911200000000, -0.0002858900000000 ] - [ 0.0001356400000000, -0.0001129100000000, 0.0002219600000000 ] - [ 0.0130330300000000, -0.0136692600000000, -0.0107962800000000 ] - [ -0.0021108900000000, 0.0029049300000000, 0.0021561800000000 ] - [ -0.0000101700000000, 0.0001287300000000, 0.0018254500000000 ] - [ -0.0637747900000000, 0.0626942300000000, 0.0259813100000000 ] - [ 0.0015877800000000, 0.0004011700000000, -0.0036379800000000 ] - [ 0.0012709700000000, -0.0025690000000000, 0.0053805500000000 ] - [ 0.0148448300000000, -0.0141455100000000, 0.0021074600000000 ] - [ 0.0048333000000000, -0.0070356600000000, 0.0028324400000000 ] - [ -0.0008158600000000, -0.0016427100000000, -0.0045659700000000 ] - [ 0.0001599000000000, -0.0003496500000000, -0.0009650000000000 ] - [ -0.0001016000000000, -0.0001957900000000, -0.0007526600000000 ] - [ -0.0001353200000000, 0.0001835200000000, -0.0007421000000000 ] - [ -0.0000118300000000, 0.0001155100000000, -0.0006772200000000 ] - [ 0.0002895100000000, -0.0003188800000000, -0.0009861500000000 ] - [ 0.0002514900000000, -0.0000468900000000, -0.0007562300000000 ] - [ 0.0005607000000000, -0.0001281500000000, -0.0009585900000000 ] - [ 0.0024028900000000, -0.0033428300000000, -0.0076254900000000 ] - [ -0.0043638700000000, -0.0002881800000000, 0.0046317200000000 ] - [ -0.0004385200000000, -0.0000567000000000, -0.0006419800000000 ] - [ -0.0000952800000000, 0.0000239500000000, -0.0009209000000000 ] - [ 0.0099297000000000, -0.0001508300000000, -0.0014135000000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005445100000000, 0.0002450300000000, 0.0077406400000000 ] - [ -0.0037125900000000, 0.0004268900000000, 0.0128873000000000 ] - [ -0.0005644700000000, 0.0008989100000000, 0.0114927300000000 ] - [ 0.0000131600000000, 0.0001204400000000, -0.0021095100000000 ] - [ -0.0012627800000000, -0.0014041400000000, 0.0093637600000000 ] - [ -0.0002505800000000, 0.0003270900000000, 0.0029758600000000 ] - [ -0.0005052700000000, -0.0002190200000000, 0.0029391400000000 ] - [ -0.0001472700000000, 0.0002674500000000, 0.0121546400000000 ] - [ 0.0001091400000000, 0.0000137500000000, -0.0034888600000000 ] - [ -0.0000502700000000, -0.0000668600000000, -0.0025935000000000 ] - [ -0.0000678100000000, 0.0000919200000000, -0.0025783800000000 ] - [ -0.0000091000000000, -0.0000013500000000, -0.0020748200000000 ] - [ 0.0000369500000000, 0.0000677700000000, -0.0022071500000000 ] - [ -0.0000499300000000, 0.0000834700000000, -0.0034726400000000 ] - [ -0.0000654300000000, -0.0000863900000000, -0.0034925500000000 ] - [ 0.0001139800000000, -0.0000371600000000, -0.0025279500000000 ] - [ 0.0000892400000000, 0.0000796000000000, -0.0013880800000000 ] - [ -0.0002363100000000, 0.0000586600000000, -0.0032306500000000 ] - [ -0.0001883800000000, -0.0000724300000000, -0.0032174300000000 ] - [ -0.0032611500000000, 0.0044425400000000, 0.0052589100000000 ] - [ 0.0000113000000000, -0.0000119900000000, -0.0020927500000000 ] - [ -0.0000516000000000, 0.0000250800000000, -0.0013934400000000 ] - [ -0.0001338100000000, -0.0000982400000000, -0.0048313700000000 ] - [ -0.0000040800000000, -0.0000348200000000, -0.0033547900000000 ] - [ -0.0151057200000000, -0.0004040200000000, 0.0484928400000000 ] - [ 0.0007017400000000, -0.0009737700000000, -0.0130434000000000 ] - [ 0.0000578200000000, 0.0000548000000000, -0.0129742300000000 ] - [ 0.0441430300000000, -0.0043041100000000, -0.1004235800000000 ] - [ -0.0053788200000000, 0.0019072100000000, 0.0058805200000000 ] - [ 0.0031992400000000, -0.0060966200000000, 0.0058760700000000 ] - [ -0.0026116200000000, 0.0047720100000000, -0.0184283100000000 ] - [ -0.0021135800000000, -0.0049758800000000, -0.0184388900000000 ] - [ 0.0006721000000000, 0.0056892100000000, 0.0063276300000000 ] - [ -0.0015998800000000, 0.0001895800000000, 0.0059116800000000 ] - [ 0.0008026800000000, 0.0013740100000000, 0.0059274900000000 ] - [ 0.0007690600000000, -0.0014015900000000, 0.0059156000000000 ] - [ 0.0008772500000000, -0.0015474800000000, 0.0056886600000000 ] - [ 0.0006435300000000, 0.0014621300000000, 0.0059058800000000 ] - [ -0.0016147300000000, 0.0000025500000000, 0.0059707600000000 ] - [ -0.0017132600000000, 0.0000595200000000, 0.0059761600000000 ] - [ -0.0046196900000000, 0.0056698800000000, 0.0068711600000000 ] - [ -0.0043799000000000, -0.0061787500000000, 0.0068670600000000 ] - [ 0.0007953000000000, -0.0015026200000000, 0.0059679800000000 ] - [ 0.0006123700000000, 0.0014253400000000, 0.0057405400000000 ] - [ -0.0034053400000000, -0.0003375900000000, 0.0092292900000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006409300000000, -0.0002230000000000, -0.0061207500000000 ] - [ 0.0035721000000000, -0.0004059800000000, -0.0134160500000000 ] - [ 0.0006245000000000, -0.0010172000000000, -0.0119398400000000 ] - [ -0.0000165500000000, -0.0001274400000000, 0.0020969100000000 ] - [ 0.0011604300000000, 0.0012552300000000, -0.0096113900000000 ] - [ 0.0001950800000000, -0.0002982900000000, -0.0025117600000000 ] - [ 0.0004785100000000, 0.0001722300000000, -0.0024661700000000 ] - [ 0.0001325400000000, -0.0001707200000000, -0.0126090900000000 ] - [ -0.0000920200000000, 0.0000074400000000, 0.0025642600000000 ] - [ 0.0000575100000000, 0.0000569300000000, 0.0035124300000000 ] - [ 0.0000695600000000, -0.0000972000000000, 0.0035043500000000 ] - [ 0.0000084400000000, -0.0000052600000000, 0.0021673200000000 ] - [ -0.0000344300000000, -0.0000630000000000, 0.0021289800000000 ] - [ 0.0000454500000000, -0.0000816600000000, 0.0025318200000000 ] - [ 0.0000457100000000, 0.0000846100000000, 0.0025457100000000 ] - [ -0.0001147100000000, 0.0000195300000000, 0.0034378200000000 ] - [ -0.0000737400000000, -0.0000446300000000, 0.0019038800000000 ] - [ 0.0002489500000000, -0.0000341600000000, 0.0027943600000000 ] - [ 0.0002348500000000, 0.0000609400000000, 0.0027886600000000 ] - [ 0.0032253100000000, -0.0043950200000000, -0.0052807800000000 ] - [ -0.0000050900000000, 0.0000198100000000, 0.0021083900000000 ] - [ 0.0000362300000000, -0.0000092300000000, 0.0019048900000000 ] - [ 0.0001321000000000, 0.0001007700000000, 0.0053748900000000 ] - [ -0.0000545800000000, -0.0000265300000000, 0.0029098700000000 ] - [ 0.0165142900000000, 0.0004476500000000, -0.0492593600000000 ] - [ -0.0007082400000000, 0.0009635200000000, 0.0130243500000000 ] - [ -0.0000404900000000, -0.0000592700000000, 0.0129794400000000 ] - [ -0.0454499100000000, 0.0043305600000000, 0.1002721700000000 ] - [ 0.0053225400000000, -0.0019609700000000, -0.0058897500000000 ] - [ -0.0032405200000000, 0.0060785900000000, -0.0058953500000000 ] - [ 0.0026637000000000, -0.0048048100000000, 0.0185520600000000 ] - [ 0.0020866100000000, 0.0050584800000000, 0.0185418200000000 ] - [ -0.0005914900000000, -0.0056371000000000, -0.0063471700000000 ] - [ 0.0015354300000000, -0.0001717600000000, -0.0059964600000000 ] - [ -0.0008309800000000, -0.0014356200000000, -0.0058334800000000 ] - [ -0.0008305600000000, 0.0014498000000000, -0.0058429100000000 ] - [ -0.0008150400000000, 0.0015030800000000, -0.0057634900000000 ] - [ -0.0006100700000000, -0.0013920200000000, -0.0059891800000000 ] - [ 0.0016815500000000, -0.0000193300000000, -0.0058834700000000 ] - [ 0.0016451100000000, -0.0000579500000000, -0.0059341700000000 ] - [ 0.0046812000000000, -0.0058154600000000, -0.0070113900000000 ] - [ 0.0043688300000000, 0.0062891200000000, -0.0070180900000000 ] - [ -0.0007313200000000, 0.0014755500000000, -0.0059310500000000 ] - [ -0.0006030200000000, -0.0013652800000000, -0.0057168500000000 ] - [ 0.0034352800000000, 0.0003450600000000, -0.0093764000000000 ]