# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5cb2209c-f3cc-45f1-ba93-b11dc239d5e1/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 BaBPO5 / P3_121 (152) / materials id 15840](https://mdr.nims.go.jp/datasets/29efdc71-00d2-4d9b-8b68-2642fde87ad4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.131026740000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.565513380000000, 6.175650320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.992391830000000 ] # c points: - symbol: B # 1 coordinates: [ 0.905754280000000, 0.905754280000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.094245720000000, 0.000000000000000, 0.333333330000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.094245720000000, 0.666666670000000 ] mass: 10.811000 - symbol: O # 4 coordinates: [ 0.571190520000000, 0.142877720000000, 0.968190680000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.571687200000000, 0.428809480000000, 0.634857350000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.857122280000000, 0.428312800000000, 0.301524010000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.040628980000000, 0.166666670000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.040628980000000, 0.000000000000000, 0.833333330000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.959371020000000, 0.959371020000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.859179240000000, 0.676748270000000, 0.036558750000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.817569030000000, 0.140820760000000, 0.703225420000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.323251730000000, 0.182430970000000, 0.369892090000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.140820760000000, 0.817569030000000, 0.296774580000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.182430970000000, 0.323251730000000, 0.630107910000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.676748270000000, 0.859179240000000, 0.963441250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.142877720000000, 0.571190520000000, 0.031809320000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.428312800000000, 0.857122280000000, 0.698475990000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.428809480000000, 0.571687200000000, 0.365142650000000 ] mass: 15.999400 - symbol: P # 19 coordinates: [ 0.390480860000000, 0.390480860000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.609519140000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.000000000000000, 0.609519140000000, 0.166666670000000 ] mass: 30.973762 - symbol: Ba # 22 coordinates: [ 0.392802790000000, 0.392802790000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.607197210000000, 0.000000000000000, 0.333333330000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.000000000000000, 0.607197210000000, 0.666666670000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.140232260579071, 0.080963133515358, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.161926266576570, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143012580575022 ] # c*unit_cell: lattice: - [ 7.131026740000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.565513380000000, 6.175650320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.992391830000000 ] # c points: - symbol: B # 1 coordinates: [ 0.905754280000000, 0.905754280000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.094245720000000, 0.000000000000000, 0.333333330000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.094245720000000, 0.666666670000000 ] mass: 10.811000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.571190520000000, 0.142877720000000, 0.968190680000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.571687200000000, 0.428809480000000, 0.634857350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.857122280000000, 0.428312800000000, 0.301524010000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.040628980000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.040628980000000, 0.000000000000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.959371020000000, 0.959371020000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.859179240000000, 0.676748270000000, 0.036558750000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.817569030000000, 0.140820760000000, 0.703225420000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.323251730000000, 0.182430970000000, 0.369892090000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.140820760000000, 0.817569030000000, 0.296774580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.182430970000000, 0.323251730000000, 0.630107910000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.676748270000000, 0.859179240000000, 0.963441250000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.142877720000000, 0.571190520000000, 0.031809320000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.428312800000000, 0.857122280000000, 0.698475990000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.428809480000000, 0.571687200000000, 0.365142650000000 ] mass: 15.999400 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.390480860000000, 0.390480860000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.609519140000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.000000000000000, 0.609519140000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.392802790000000, 0.392802790000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.607197210000000, 0.000000000000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.000000000000000, 0.607197210000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 7.131026740000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.565513380000000, 6.175650320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.984783660000000 ] # c points: - symbol: B # 1 coordinates: [ 0.905754280000000, 0.905754280000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.905754280000000, 0.905754280000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.094245720000000, 0.000000000000000, 0.166666665000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.094245720000000, 0.000000000000000, 0.666666665000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.094245720000000, 0.333333335000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.094245720000000, 0.833333335000000 ] mass: 10.811000 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.571190520000000, 0.142877720000000, 0.484095340000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.571190520000000, 0.142877720000000, 0.984095340000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.571687200000000, 0.428809480000000, 0.317428675000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.571687200000000, 0.428809480000000, 0.817428675000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.857122280000000, 0.428312800000000, 0.150762005000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.857122280000000, 0.428312800000000, 0.650762005000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.040628980000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.040628980000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.040628980000000, 0.000000000000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.040628980000000, 0.000000000000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.959371020000000, 0.959371020000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.959371020000000, 0.959371020000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.859179240000000, 0.676748270000000, 0.018279375000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.859179240000000, 0.676748270000000, 0.518279375000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.817569030000000, 0.140820760000000, 0.351612710000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.817569030000000, 0.140820760000000, 0.851612710000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.323251730000000, 0.182430970000000, 0.184946045000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.323251730000000, 0.182430970000000, 0.684946045000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.140820760000000, 0.817569030000000, 0.148387290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.140820760000000, 0.817569030000000, 0.648387290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.182430970000000, 0.323251730000000, 0.315053955000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.182430970000000, 0.323251730000000, 0.815053955000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.676748270000000, 0.859179240000000, 0.481720625000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.676748270000000, 0.859179240000000, 0.981720625000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.142877720000000, 0.571190520000000, 0.015904660000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.142877720000000, 0.571190520000000, 0.515904660000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.428312800000000, 0.857122280000000, 0.349237995000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.428312800000000, 0.857122280000000, 0.849237995000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.428809480000000, 0.571687200000000, 0.182571325000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.428809480000000, 0.571687200000000, 0.682571325000000 ] mass: 15.999400 reduced_to: 35 - symbol: P # 37 coordinates: [ 0.390480860000000, 0.390480860000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.390480860000000, 0.390480860000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.609519140000000, 0.000000000000000, 0.416666665000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.609519140000000, 0.000000000000000, 0.916666665000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 41 coordinates: [ 0.000000000000000, 0.609519140000000, 0.083333335000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.000000000000000, 0.609519140000000, 0.583333335000000 ] mass: 30.973762 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.392802790000000, 0.392802790000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.392802790000000, 0.392802790000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 45 coordinates: [ 0.607197210000000, 0.000000000000000, 0.166666665000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.607197210000000, 0.000000000000000, 0.666666665000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.000000000000000, 0.607197210000000, 0.333333335000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.000000000000000, 0.607197210000000, 0.833333335000000 ] mass: 137.327000 reduced_to: 47born_effective_charge:- # 1 (B) - [ 2.458202750000000, -0.124478930000000, 0.304107790000000 ] - [ -0.124478930000000, 2.314466860000000, -0.175576720000000 ] - [ 0.243528480000000, -0.140601230000000, 2.771457310000000 ]- # 2 (B) - [ 2.242598916884095, -0.000000000575520, 0.000000005458888 ] - [ -0.000000001600045, 2.530070693115905, 0.351153431529789 ] - [ -0.000000003517752, 0.281202465304252, 2.771457310000000 ]- # 3 (B) - [ 2.458202748115905, 0.124478931414069, -0.304107795458888 ] - [ 0.124478930761496, 2.314466861884095, -0.175576711529789 ] - [ -0.243528476482248, -0.140601235304252, 2.771457310000000 ]- # 4 (O) - [ -1.672135050000000, 0.579191570000000, 0.305701160000000 ] - [ 0.504261240000000, -1.514949570000000, -0.349154830000000 ] - [ 0.287497080000000, -0.325540950000000, -1.772507270000000 ]- # 5 (O) - [ -2.023394768679292, -0.301461347352245, -0.455227533459027 ] - [ -0.376391676181423, -1.163689851320708, -0.090167555669021 ] - [ -0.425675271899460, -0.086209299663649, -1.772507270000000 ]- # 6 (O) - [ -1.085097111502705, -0.165334730012212, 0.149526373459027 ] - [ -0.240265056159507, -2.101987508497295, 0.439322385669022 ] - [ 0.138178191899460, 0.411750249663649, -1.772507270000000 ]- # 7 (O) - [ -1.507690560000000, -0.098823190000000, -0.432816480000000 ] - [ -0.098823190000000, -1.393579370000000, -0.249886710000000 ] - [ -0.437749010000000, -0.252734510000000, -2.429423010000000 ]- # 8 (O) - [ -1.336523774476984, 0.000000000154318, 0.000000001395207 ] - [ 0.000000000449609, -1.564746155523017, 0.499773421014881 ] - [ -0.000000001400018, 0.505469018992758, -2.429423010000000 ]- # 9 (O) - [ -1.507690560523016, 0.098823189957074, 0.432816478604793 ] - [ 0.098823189438999, -1.393579369476984, -0.249886711014881 ] - [ 0.437749011400019, -0.252734508992758, -2.429423010000000 ]- # 10 (O) - [ -1.878374360000000, 0.579445940000000, -0.516640990000000 ] - [ 0.491902060000000, -1.887731840000000, 0.294768310000000 ] - [ -0.552365050000000, 0.349168080000000, -1.616615140000000 ]- # 11 (O) - [ -2.349299762203461, -0.220013152440091, 0.513597340749672 ] - [ -0.307557031869636, -1.416806437796540, 0.300040066803303 ] - [ 0.578570951299730, 0.303778125599962, -1.616615140000000 ]- # 12 (O) - [ -1.421485178009174, -0.228116969471257, 0.003043649250327 ] - [ -0.315660845874809, -2.344621021990826, -0.594808376803303 ] - [ -0.026205901299730, -0.652946205599962, -1.616615140000000 ]- # 13 (O) - [ -1.421485178747937, 0.228116969471257, -0.003043649250327 ] - [ 0.315660848864408, -2.344621021252064, -0.594808376813160 ] - [ 0.026205903414313, -0.652946205599962, -1.616615140000000 ]- # 14 (O) - [ -1.878374358123450, -0.579445940000000, 0.516640990000000 ] - [ -0.491902059969696, -1.887731841876550, 0.294768311673155 ] - [ 0.552365048869211, 0.349168080000000, -1.616615140000000 ]- # 15 (O) - [ -2.349299762915979, 0.220013152440091, -0.513597340749672 ] - [ 0.307557028849733, -1.416806437084021, 0.300040065140006 ] - [ -0.578570952283523, 0.303778125599962, -1.616615140000000 ]- # 16 (O) - [ -2.023394769655583, 0.301461347352245, 0.455227533459027 ] - [ 0.376391673397247, -1.163689850344418, -0.090167554194756 ] - [ 0.425675272178651, -0.086209299663649, -1.772507270000000 ]- # 17 (O) - [ -1.672135048124274, -0.579191570000000, -0.305701160000000 ] - [ -0.504261240509049, -1.514949571875726, -0.349154830990021 ] - [ -0.287497078945728, -0.325540950000000, -1.772507270000000 ]- # 18 (O) - [ -1.085097112038146, 0.165334730012212, -0.149526373459027 ] - [ 0.240265059452732, -2.101987507961854, 0.439322385184777 ] - [ -0.138178193232924, 0.411750249663649, -1.772507270000000 ]- # 19 (P) - [ 3.127592850000001, 0.258950270000000, 0.151253060000000 ] - [ 0.258950270000000, 3.426602870000000, -0.087325990000000 ] - [ 0.074897760000000, -0.043242240000000, 3.630944930000000 ]- # 20 (P) - [ 3.576107877136840, 0.000000000587400, -0.000000003938152 ] - [ 0.000000002718693, 2.978087842863161, 0.174651987310916 ] - [ -0.000000001797568, 0.086484482870921, 3.630944930000000 ]- # 21 (P) - [ 3.127592852863161, -0.258950272331813, -0.151253056061848 ] - [ -0.258950270974281, 3.426602867136840, -0.087325997310916 ] - [ -0.074897758202432, -0.043242242870921, 3.630944930000000 ]- # 22 (Ba) - [ 2.788411560000000, -0.083170400000000, -0.111774460000000 ] - [ -0.083170400000000, 2.692374650000000, 0.064533010000000 ] - [ -0.236260550000000, 0.136405090000000, 2.805265580000000 ]- # 23 (Ba) - [ 2.644356198257087, -0.000000001538212, 0.000000003727335 ] - [ -0.000000002222747, 2.836430011742913, -0.129066026817917 ] - [ 0.000000002340634, -0.272810183288961, 2.805265580000000 ]- # 24 (Ba) - [ 2.788411556742913, 0.083170402098488, 0.111774456272665 ] - [ 0.083170401662472, 2.692374653257087, 0.064533016817917 ] - [ 0.236260547659367, 0.136405093288961, 2.805265580000000 ]dielectric_constant: - [ 2.887194010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.887194010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.004158970000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2529561900000000, -0.0095152600000000, 0.0055656100000000 ] - [ -0.0002107800000000, 0.0000892600000000, 0.0004740100000000 ] - [ 0.0050121800000000, 0.0061818900000000, 0.0134526500000000 ] - [ 0.0016790500000000, 0.0005020300000000, -0.0012289400000000 ] - [ -0.0003889700000000, 0.0006870200000000, 0.0018316200000000 ] - [ -0.0178708100000000, 0.0071888200000000, -0.0108162800000000 ] - [ -0.0001691800000000, 0.0002186900000000, -0.0006046900000000 ] - [ -0.0154144600000000, 0.0146821700000000, 0.0011567000000000 ] - [ 0.0005526400000000, 0.0001282900000000, -0.0000285100000000 ] - [ -0.0005279400000000, -0.0005963000000000, -0.0012286000000000 ] - [ -0.0025912800000000, 0.0052809300000000, -0.0041487200000000 ] - [ 0.0002143700000000, 0.0004056200000000, -0.0000722100000000 ] - [ 0.0450583900000000, 0.0002252100000000, 0.0089795800000000 ] - [ -0.0004254500000000, 0.0008038300000000, 0.0005812900000000 ] - [ 0.0012257900000000, -0.0000728900000000, -0.0009363800000000 ] - [ 0.0706313500000000, 0.0159750500000000, -0.0370616700000000 ] - [ 0.0001552100000000, -0.0003626800000000, -0.0048891700000000 ] - [ 0.0007591000000000, -0.0009252900000000, 0.0074816000000000 ] - [ 0.0318198700000000, -0.0007724600000000, 0.0015066100000000 ] - [ -0.0002663600000000, 0.0002541900000000, -0.0005593300000000 ] - [ 0.0010657200000000, 0.0003135100000000, -0.0002119600000000 ] - [ 0.0118862000000000, 0.0087895700000000, -0.0105587500000000 ] - [ 0.0004914600000000, -0.0010452900000000, 0.0011152800000000 ] - [ -0.0011333900000000, -0.0007883100000000, -0.0003267000000000 ] - [ -0.0039362600000000, 0.0003041100000000, -0.0042265400000000 ] - [ -0.0005960900000000, 0.0001636900000000, 0.0001184100000000 ] - [ -0.0006332900000000, -0.0008785600000000, 0.0000882800000000 ] - [ -0.0011530700000000, -0.0054420900000000, 0.0041276700000000 ] - [ 0.0004937800000000, -0.0000732400000000, -0.0002457800000000 ] - [ 0.0554801400000000, 0.0143419400000000, -0.0030307300000000 ] - [ -0.0064079100000000, 0.0018213000000000, 0.0018818100000000 ] - [ 0.0001128000000000, -0.0001439000000000, -0.0003667800000000 ] - [ -0.0005342100000000, -0.0004466300000000, 0.0006257500000000 ] - [ -0.0140594300000000, 0.0007572100000000, -0.0136235800000000 ] - [ -0.0001100100000000, -0.0018106500000000, 0.0014874800000000 ] - [ -0.0004240000000000, -0.0009501900000000, -0.0001681600000000 ] - [ 0.0003365400000000, 0.0021401200000000, -0.0004055000000000 ] - [ 0.0044082500000000, 0.0030133300000000, 0.0000459500000000 ] - [ -0.0010786700000000, -0.0002540800000000, 0.0003575000000000 ] - [ 0.0471032500000000, -0.0423113000000000, 0.0437509200000000 ] - [ 0.0289717300000000, -0.0229229800000000, 0.0153683800000000 ] - [ 0.0003516200000000, -0.0005800900000000, 0.0006077200000000 ] - [ 0.0040083000000000, 0.0151366100000000, -0.0017643900000000 ] - [ -0.0002624600000000, -0.0004419100000000, 0.0005581800000000 ] - [ 0.0050618700000000, -0.0038324000000000, -0.0132261000000000 ] - [ 0.0000068500000000, -0.0005133900000000, 0.0034825400000000 ] - [ -0.0000496000000000, 0.0002560900000000, 0.0018895900000000 ] - [ 0.0043133200000000, -0.0049805900000000, -0.0068056700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2629204800000000, 0.0124456900000000, -0.0019619800000000 ] - [ 0.0007087400000000, 0.0007728900000000, -0.0004911200000000 ] - [ -0.0062007100000000, -0.0061570100000000, -0.0133693400000000 ] - [ -0.0026661800000000, -0.0005018500000000, 0.0012143100000000 ] - [ 0.0008956000000000, -0.0015588300000000, -0.0018686700000000 ] - [ 0.0185835200000000, -0.0079932300000000, 0.0107123700000000 ] - [ -0.0002404700000000, -0.0000260200000000, 0.0004515300000000 ] - [ 0.0150632000000000, -0.0144818000000000, -0.0013145600000000 ] - [ -0.0001883000000000, 0.0001301900000000, -0.0001317000000000 ] - [ 0.0008935200000000, 0.0008489600000000, 0.0010652900000000 ] - [ 0.0026689300000000, -0.0057816400000000, 0.0040725000000000 ] - [ -0.0001773000000000, -0.0008565700000000, -0.0000834200000000 ] - [ -0.0463907500000000, 0.0013485100000000, -0.0097544300000000 ] - [ -0.0007064400000000, 0.0011625100000000, -0.0005694400000000 ] - [ 0.0010427300000000, 0.0000719400000000, 0.0009613200000000 ] - [ -0.0685074200000000, -0.0153995700000000, 0.0358242200000000 ] - [ -0.0012963500000000, -0.0016236200000000, 0.0049697000000000 ] - [ -0.0019352000000000, -0.0010461400000000, -0.0074835300000000 ] - [ -0.0319231700000000, 0.0005097100000000, -0.0017510900000000 ] - [ -0.0001105100000000, -0.0000227400000000, 0.0003002900000000 ] - [ -0.0006823500000000, -0.0001069200000000, -0.0000499300000000 ] - [ -0.0114383800000000, -0.0086727700000000, 0.0104003000000000 ] - [ -0.0004613700000000, 0.0006027100000000, -0.0013850200000000 ] - [ 0.0011173600000000, 0.0003375000000000, 0.0000624500000000 ] - [ 0.0040145200000000, 0.0001477900000000, 0.0045270600000000 ] - [ 0.0005864200000000, 0.0002884900000000, 0.0001625500000000 ] - [ 0.0002553900000000, 0.0006450900000000, 0.0001889400000000 ] - [ 0.0007504500000000, 0.0052345100000000, -0.0038733600000000 ] - [ -0.0000992800000000, -0.0001401500000000, 0.0005232700000000 ] - [ -0.0638788100000000, -0.0159461200000000, 0.0015703100000000 ] - [ 0.0068550200000000, -0.0020407400000000, -0.0017498100000000 ] - [ 0.0002510500000000, -0.0001119800000000, 0.0005439300000000 ] - [ 0.0001300700000000, 0.0002575000000000, -0.0004634900000000 ] - [ 0.0136371700000000, -0.0009236300000000, 0.0136987100000000 ] - [ 0.0001477800000000, 0.0022753700000000, -0.0013374000000000 ] - [ 0.0004668100000000, 0.0013998100000000, 0.0003403100000000 ] - [ 0.0001865100000000, -0.0012462800000000, 0.0004005300000000 ] - [ -0.0038929700000000, -0.0021032400000000, -0.0000624100000000 ] - [ 0.0000352400000000, 0.0002599200000000, -0.0003682200000000 ] - [ -0.0488011500000000, 0.0421909300000000, -0.0439034400000000 ] - [ -0.0286224000000000, 0.0217473400000000, -0.0153204300000000 ] - [ 0.0001756500000000, -0.0003245200000000, -0.0006315300000000 ] - [ -0.0047237100000000, -0.0162952000000000, 0.0018015300000000 ] - [ -0.0004144600000000, -0.0007320300000000, -0.0005715900000000 ] - [ -0.0037237400000000, 0.0038577400000000, 0.0133213300000000 ] - [ 0.0013418000000000, 0.0005089200000000, -0.0035090200000000 ] - [ -0.0006328100000000, 0.0009146400000000, -0.0019102400000000 ] - [ -0.0050137000000000, 0.0061339300000000, 0.0068024500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011507400000000, -0.0068056900000000, -0.3538079800000000 ] - [ 0.0007295100000000, 0.0001512900000000, 0.0083212600000000 ] - [ 0.0237918000000000, 0.0017031400000000, 0.0435762700000000 ] - [ -0.0035548000000000, 0.0003661700000000, 0.0109417500000000 ] - [ -0.0016060600000000, 0.0020630800000000, 0.0109624300000000 ] - [ 0.0111085300000000, -0.0219514300000000, 0.0431215300000000 ] - [ 0.0006705400000000, -0.0006679300000000, -0.0046642900000000 ] - [ -0.0045989600000000, 0.0066550800000000, 0.0081109700000000 ] - [ -0.0009747900000000, -0.0012908800000000, -0.0045467000000000 ] - [ 0.0006564900000000, 0.0001972100000000, 0.0001574200000000 ] - [ 0.0014467100000000, -0.0011338100000000, 0.0031207900000000 ] - [ 0.0002278000000000, 0.0008667500000000, -0.0041829600000000 ] - [ 0.0145216800000000, 0.0494465200000000, 0.1144908900000000 ] - [ -0.0017269500000000, 0.0003766100000000, -0.0082794300000000 ] - [ 0.0011075700000000, 0.0013088600000000, -0.0082882500000000 ] - [ -0.0295059700000000, -0.0334576500000000, 0.1075159400000000 ] - [ 0.0008129300000000, -0.0018938700000000, -0.0150332500000000 ] - [ 0.0008446100000000, -0.0017883500000000, -0.0149781200000000 ] - [ 0.0026119800000000, 0.0075224500000000, 0.0395489700000000 ] - [ -0.0016065600000000, 0.0009404500000000, -0.0044498500000000 ] - [ 0.0028341500000000, 0.0006744200000000, -0.0044539200000000 ] - [ -0.0144970500000000, 0.0031760600000000, -0.0012150700000000 ] - [ -0.0079475200000000, -0.0089910300000000, -0.0079594500000000 ] - [ 0.0013883100000000, -0.0003833800000000, -0.0042441000000000 ] - [ -0.0100403600000000, 0.0114962900000000, -0.0009101200000000 ] - [ 0.0008219000000000, -0.0023478000000000, -0.0041863700000000 ] - [ 0.0006418800000000, -0.0012511200000000, -0.0039761900000000 ] - [ 0.0033979000000000, 0.0111812800000000, -0.0077070700000000 ] - [ -0.0012319900000000, 0.0007066100000000, -0.0041865700000000 ] - [ -0.0044193300000000, -0.0061164000000000, 0.0396610000000000 ] - [ -0.0076204600000000, 0.0003921100000000, 0.0082754400000000 ] - [ 0.0012784200000000, -0.0005029000000000, -0.0044949200000000 ] - [ -0.0010413600000000, -0.0008188800000000, -0.0040156300000000 ] - [ 0.0012606500000000, -0.0008658700000000, 0.0031862200000000 ] - [ 0.0002036500000000, -0.0002159400000000, 0.0003356300000000 ] - [ 0.0006750800000000, 0.0019355300000000, -0.0043852700000000 ] - [ 0.0001716200000000, 0.0071159900000000, 0.0082165700000000 ] - [ -0.0055473800000000, -0.0027801100000000, 0.0082310200000000 ] - [ -0.0010475300000000, -0.0001713300000000, 0.0093453100000000 ] - [ 0.0224966400000000, -0.0035711000000000, -0.0035440300000000 ] - [ 0.0148345900000000, -0.0187742100000000, -0.0037932100000000 ] - [ 0.0001576700000000, 0.0000723400000000, 0.0093400100000000 ] - [ 0.0013669800000000, -0.0015393900000000, -0.0203217500000000 ] - [ -0.0009342200000000, -0.0002382300000000, 0.0074506800000000 ] - [ -0.0099145900000000, 0.0004437400000000, 0.0001544700000000 ] - [ 0.0018968800000000, -0.0004439200000000, 0.0066978500000000 ] - [ 0.0006608300000000, -0.0002632400000000, 0.0066927100000000 ] - [ -0.0059521300000000, 0.0094725000000000, 0.0001693800000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002852500000000, 0.0004761500000000, 0.0008681600000000 ] - [ -0.0149819200000000, -0.0025992000000000, -0.0043702000000000 ] - [ -0.0015565800000000, -0.0008198300000000, 0.0018106400000000 ] - [ -0.0033053900000000, -0.0004858600000000, -0.0003027600000000 ] - [ -0.0135906900000000, 0.0005148600000000, -0.0014714100000000 ] - [ -0.0000793400000000, -0.0007538100000000, 0.0008301600000000 ] - [ -0.1883706900000000, 0.1473812000000000, 0.1322885700000000 ] - [ -0.0001681600000000, 0.0001297700000000, -0.0006045900000000 ] - [ 0.0011820700000000, -0.0014580100000000, 0.0033321400000000 ] - [ -0.0002146600000000, -0.0000254700000000, -0.0008422900000000 ] - [ -0.0000854300000000, 0.0001023200000000, -0.0005452300000000 ] - [ -0.0003558600000000, 0.0005714100000000, 0.0004745600000000 ] - [ -0.0005245600000000, 0.0009976200000000, -0.0008976500000000 ] - [ 0.0033429000000000, 0.0025706600000000, 0.0025352100000000 ] - [ 0.0081146800000000, 0.0012253100000000, 0.0017903100000000 ] - [ 0.0011937600000000, 0.0002066700000000, -0.0007280300000000 ] - [ 0.0028111100000000, -0.0022423700000000, -0.0028770800000000 ] - [ -0.0001160400000000, -0.0009567400000000, -0.0003642400000000 ] - [ -0.0003675000000000, 0.0001927700000000, -0.0006215000000000 ] - [ 0.0040172100000000, -0.0032016100000000, 0.0022261000000000 ] - [ 0.0196777700000000, -0.0057952500000000, -0.0218390200000000 ] - [ 0.0005122300000000, 0.0002388500000000, -0.0004910000000000 ] - [ 0.0006378600000000, 0.0005931200000000, 0.0000097500000000 ] - [ 0.0011162300000000, -0.0003767800000000, -0.0020438900000000 ] - [ 0.0003294100000000, -0.0001740500000000, -0.0005346900000000 ] - [ 0.0014501000000000, 0.0013798800000000, -0.0004329900000000 ] - [ 0.0030280900000000, 0.0020497000000000, 0.0003641600000000 ] - [ 0.0003954800000000, -0.0000235700000000, -0.0006995500000000 ] - [ 0.0247652100000000, -0.0299590300000000, -0.0037007200000000 ] - [ 0.0001220800000000, -0.0000671100000000, -0.0003175400000000 ] - [ 0.0003746100000000, -0.0002284000000000, -0.0003988800000000 ] - [ 0.0041915800000000, 0.0006744100000000, 0.0002188600000000 ] - [ -0.0097841500000000, 0.0054403100000000, 0.0066857000000000 ] - [ -0.0003452100000000, -0.0002969600000000, 0.0000664000000000 ] - [ 0.0006874600000000, 0.0000373000000000, 0.0006617400000000 ] - [ 0.0001005700000000, -0.0005169300000000, -0.0011889300000000 ] - [ -0.0028828400000000, -0.0006478900000000, -0.0016304400000000 ] - [ 0.0001128500000000, 0.0014526400000000, 0.0023692300000000 ] - [ 0.1464988100000000, -0.1055733300000000, -0.1129487700000000 ] - [ -0.0006632100000000, -0.0001337400000000, 0.0008438200000000 ] - [ 0.0002036100000000, -0.0003212000000000, 0.0010420200000000 ] - [ -0.0018699600000000, -0.0026458700000000, -0.0008543700000000 ] - [ -0.0003957900000000, -0.0005985600000000, 0.0006375900000000 ] - [ 0.0079857100000000, -0.0043096300000000, -0.0011219100000000 ] - [ 0.0018827300000000, 0.0007228600000000, 0.0018542900000000 ] - [ 0.0054585100000000, -0.0013552000000000, 0.0009365700000000 ] - [ -0.0005695500000000, -0.0019799800000000, -0.0007825500000000 ] - [ -0.0002503600000000, 0.0005885100000000, 0.0007642700000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002123000000000, 0.0003841100000000, -0.0008791000000000 ] - [ 0.0154924800000000, 0.0034746400000000, 0.0043791300000000 ] - [ 0.0005569900000000, 0.0008252100000000, -0.0018095100000000 ] - [ 0.0023255300000000, 0.0004999600000000, 0.0002827600000000 ] - [ 0.0141055700000000, -0.0013747400000000, 0.0014943600000000 ] - [ 0.0005839700000000, -0.0000990100000000, -0.0008475900000000 ] - [ 0.1866686800000000, -0.1431830700000000, -0.1280001200000000 ] - [ -0.0002370500000000, 0.0000598400000000, 0.0004481400000000 ] - [ -0.0007990600000000, 0.0017206000000000, -0.0035217100000000 ] - [ 0.0005848200000000, 0.0002827200000000, 0.0006867900000000 ] - [ 0.0001231800000000, -0.0005474600000000, 0.0003814900000000 ] - [ 0.0004014400000000, -0.0010256300000000, -0.0006399800000000 ] - [ -0.0006108000000000, 0.0009686100000000, 0.0008997300000000 ] - [ -0.0044942000000000, -0.0006170400000000, -0.0025279700000000 ] - [ -0.0058881000000000, -0.0012415100000000, -0.0018251800000000 ] - [ 0.0010711300000000, -0.0002096700000000, 0.0007404700000000 ] - [ -0.0039393000000000, 0.0002641600000000, 0.0028626900000000 ] - [ -0.0010291300000000, -0.0010122600000000, 0.0003780500000000 ] - [ -0.0000088700000000, 0.0000407800000000, 0.0003597900000000 ] - [ -0.0043846100000000, 0.0034364300000000, -0.0024968100000000 ] - [ -0.0191596900000000, 0.0059685300000000, 0.0211526400000000 ] - [ -0.0001252300000000, -0.0000291100000000, 0.0002236000000000 ] - [ -0.0006521500000000, -0.0010438400000000, -0.0002802900000000 ] - [ -0.0011416200000000, -0.0000728000000000, 0.0018035000000000 ] - [ -0.0003396500000000, 0.0006193700000000, 0.0008102300000000 ] - [ -0.0014583800000000, -0.0009431500000000, 0.0007169600000000 ] - [ -0.0034051500000000, -0.0022759700000000, -0.0001153200000000 ] - [ -0.0007845500000000, -0.0002200300000000, 0.0009831600000000 ] - [ -0.0241729800000000, 0.0291774200000000, 0.0039056500000000 ] - [ 0.0002714500000000, -0.0001438100000000, 0.0005919900000000 ] - [ -0.0000066900000000, -0.0000266300000000, 0.0005693200000000 ] - [ -0.0038506000000000, -0.0009170600000000, -0.0000626800000000 ] - [ 0.0092973600000000, -0.0054328100000000, -0.0063003700000000 ] - [ -0.0000569200000000, 0.0001095000000000, 0.0000997000000000 ] - [ -0.0006562700000000, 0.0004280000000000, -0.0004899800000000 ] - [ -0.0000628100000000, 0.0009693200000000, 0.0013803000000000 ] - [ 0.0034069300000000, 0.0015320900000000, 0.0016549500000000 ] - [ 0.0004131500000000, -0.0005472600000000, -0.0024056200000000 ] - [ -0.1459894000000000, 0.1015604600000000, 0.1086595800000000 ] - [ -0.0003847200000000, 0.0001350700000000, -0.0008535100000000 ] - [ 0.0003196500000000, -0.0005913300000000, -0.0010621900000000 ] - [ 0.0023865100000000, 0.0017632800000000, 0.0008513100000000 ] - [ -0.0002807200000000, -0.0005763700000000, -0.0006519700000000 ] - [ -0.0090835100000000, 0.0035448800000000, 0.0012101100000000 ] - [ -0.0005134500000000, -0.0007028900000000, -0.0018895100000000 ] - [ -0.0041302500000000, 0.0013450400000000, -0.0008832600000000 ] - [ -0.0001455200000000, 0.0031407300000000, 0.0007937800000000 ] - [ -0.0004297400000000, 0.0005826500000000, -0.0007775400000000 ]- atom: 7 displacement: [ -0.0050000000056026, 0.0086602540346097, 0.0000000000000000 ] forces: - [ 0.0003358600000000, 0.0003992900000000, -0.0011024000000000 ] - [ 0.0204463100000000, 0.0044143900000000, 0.0078356500000000 ] - [ -0.0000672000000000, 0.0006781400000000, -0.0011640700000000 ] - [ 0.0019218800000000, 0.0005872100000000, 0.0004665500000000 ] - [ 0.0065125800000000, 0.0000036200000000, 0.0000806500000000 ] - [ 0.0007235900000000, 0.0000486300000000, -0.0010541200000000 ] - [ 0.2156737200000000, -0.2469956500000000, -0.1902361200000000 ] - [ -0.0001889900000000, 0.0000642800000000, 0.0008492800000000 ] - [ -0.0027981700000000, 0.0024296200000000, -0.0060599800000000 ] - [ 0.0004779400000000, 0.0002249200000000, 0.0009348300000000 ] - [ 0.0001272100000000, -0.0006223000000000, 0.0002480000000000 ] - [ 0.0020151700000000, 0.0020593900000000, 0.0024327000000000 ] - [ -0.0007414300000000, 0.0009680000000000, 0.0008624800000000 ] - [ -0.0046205600000000, -0.0010031200000000, -0.0030542800000000 ] - [ -0.0043701500000000, -0.0025435800000000, -0.0003880600000000 ] - [ 0.0010195700000000, -0.0002216600000000, 0.0009269200000000 ] - [ -0.0019924300000000, -0.0006815900000000, 0.0011016000000000 ] - [ -0.0012096900000000, -0.0010280200000000, 0.0004147800000000 ] - [ 0.0000222300000000, 0.0000901200000000, 0.0005488400000000 ] - [ -0.0058942900000000, 0.0078071600000000, -0.0032000100000000 ] - [ -0.0044983100000000, -0.0036640000000000, 0.0058066000000000 ] - [ -0.0002672400000000, -0.0001687900000000, 0.0001892900000000 ] - [ -0.0004093600000000, -0.0012634100000000, -0.0005837000000000 ] - [ -0.0012390000000000, -0.0004688300000000, 0.0018036100000000 ] - [ 0.0001838400000000, 0.0006585800000000, 0.0008338600000000 ] - [ -0.0004582200000000, 0.0010643400000000, 0.0004608100000000 ] - [ -0.0025504400000000, -0.0014253900000000, -0.0007089100000000 ] - [ -0.0007945400000000, -0.0003612300000000, 0.0011430300000000 ] - [ -0.0419831400000000, 0.0264308400000000, 0.0027866300000000 ] - [ 0.0002449500000000, -0.0001287700000000, 0.0008526200000000 ] - [ 0.0000305600000000, 0.0000053100000000, 0.0007448300000000 ] - [ -0.0021944500000000, 0.0031650700000000, -0.0003130100000000 ] - [ -0.0001785300000000, 0.0059881200000000, 0.0183278700000000 ] - [ 0.0000474200000000, 0.0002637200000000, 0.0003282000000000 ] - [ -0.0016652700000000, 0.0017837000000000, -0.0005383300000000 ] - [ -0.0000693300000000, 0.0010690700000000, 0.0015765000000000 ] - [ 0.0047119100000000, 0.0007971900000000, 0.0034367600000000 ] - [ 0.0005461500000000, -0.0002193700000000, -0.0028171700000000 ] - [ -0.1589005800000000, 0.1999463900000000, 0.1618640700000000 ] - [ -0.0004287900000000, -0.0000134800000000, -0.0013166400000000 ] - [ 0.0002487300000000, -0.0008871600000000, -0.0013832600000000 ] - [ -0.0009987600000000, -0.0052123400000000, 0.0003400200000000 ] - [ -0.0002852400000000, -0.0006089200000000, -0.0009833900000000 ] - [ -0.0084124300000000, 0.0038024800000000, 0.0014376800000000 ] - [ 0.0007939500000000, 0.0010459800000000, -0.0036895600000000 ] - [ -0.0034355900000000, 0.0048898000000000, -0.0015117200000000 ] - [ -0.0048860800000000, -0.0034681300000000, 0.0029782000000000 ] - [ -0.0005453500000000, 0.0003003900000000, -0.0015081000000000 ]- atom: 7 displacement: [ 0.0050000000056026, -0.0086602540346097, 0.0000000000000000 ] forces: - [ 0.0001616800000000, 0.0004597000000000, 0.0010939800000000 ] - [ -0.0200454300000000, -0.0036487500000000, -0.0078503300000000 ] - [ -0.0009171600000000, -0.0006673100000000, 0.0011516500000000 ] - [ -0.0029095100000000, -0.0005627200000000, -0.0004808000000000 ] - [ -0.0058803300000000, -0.0008680800000000, -0.0000578300000000 ] - [ -0.0002173500000000, -0.0008983300000000, 0.0010404600000000 ] - [ -0.2235563800000000, 0.2546550300000000, 0.2010029500000000 ] - [ -0.0002149100000000, 0.0001236900000000, -0.0010096600000000 ] - [ 0.0031508400000000, -0.0021673100000000, 0.0058279600000000 ] - [ -0.0001077500000000, 0.0000323800000000, -0.0010907900000000 ] - [ -0.0000874600000000, 0.0001775100000000, -0.0004125900000000 ] - [ -0.0019546200000000, -0.0025213900000000, -0.0025776100000000 ] - [ -0.0003947600000000, 0.0009998600000000, -0.0008576800000000 ] - [ 0.0034806400000000, 0.0029767300000000, 0.0030762400000000 ] - [ 0.0066497300000000, 0.0025691800000000, 0.0003341600000000 ] - [ 0.0012461100000000, 0.0002197400000000, -0.0009159800000000 ] - [ 0.0008263100000000, -0.0012764100000000, -0.0010796500000000 ] - [ 0.0000623900000000, -0.0009426400000000, -0.0004040000000000 ] - [ -0.0003977500000000, 0.0001431600000000, -0.0008109400000000 ] - [ 0.0055699200000000, -0.0075421000000000, 0.0029611000000000 ] - [ 0.0046511000000000, 0.0039671800000000, -0.0059764600000000 ] - [ 0.0006523900000000, 0.0003777000000000, -0.0004583300000000 ] - [ 0.0003866200000000, 0.0008068200000000, 0.0003126800000000 ] - [ 0.0012156600000000, 0.0000155800000000, -0.0020400900000000 ] - [ -0.0002010900000000, -0.0002120200000000, -0.0005609000000000 ] - [ 0.0004665400000000, -0.0006113900000000, -0.0001819500000000 ] - [ 0.0021464500000000, 0.0011729700000000, 0.0009643800000000 ] - [ 0.0004067100000000, 0.0001178000000000, -0.0008606400000000 ] - [ 0.0433019200000000, -0.0272804000000000, -0.0026136000000000 ] - [ 0.0001460900000000, -0.0000796000000000, -0.0005820600000000 ] - [ 0.0003360600000000, -0.0002593700000000, -0.0005754500000000 ] - [ 0.0025240300000000, -0.0033977900000000, 0.0004764000000000 ] - [ -0.0003018200000000, -0.0060860000000000, -0.0183202600000000 ] - [ -0.0004484000000000, -0.0004493500000000, -0.0001674800000000 ] - [ 0.0016931100000000, -0.0013240600000000, 0.0007001600000000 ] - [ 0.0001067000000000, -0.0006148000000000, -0.0013777000000000 ] - [ -0.0041640100000000, 0.0001154700000000, -0.0034167600000000 ] - [ -0.0000209600000000, 0.0011301600000000, 0.0027777400000000 ] - [ 0.1653986500000000, -0.2074306600000000, -0.1728195600000000 ] - [ -0.0006172500000000, 0.0000177200000000, 0.0013148800000000 ] - [ 0.0002757600000000, -0.0000222200000000, 0.0013678500000000 ] - [ 0.0014727500000000, 0.0043059100000000, -0.0003865600000000 ] - [ -0.0003910100000000, -0.0005639400000000, 0.0009736800000000 ] - [ 0.0070977200000000, -0.0045192200000000, -0.0013353600000000 ] - [ 0.0005561000000000, -0.0010438000000000, 0.0036603600000000 ] - [ 0.0048041800000000, -0.0049089800000000, 0.0016458800000000 ] - [ 0.0041763900000000, 0.0046442200000000, -0.0029600600000000 ] - [ -0.0001346000000000, 0.0008701300000000, 0.0014985500000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002840400000000, 0.0006489600000000, -0.0045912500000000 ] - [ 0.0015507300000000, -0.0009296400000000, 0.0082291500000000 ] - [ -0.0008002200000000, -0.0001170700000000, -0.0044748000000000 ] - [ 0.0020716500000000, 0.0001566600000000, 0.0002691500000000 ] - [ 0.0138937900000000, -0.0035559100000000, 0.0031352300000000 ] - [ -0.0003026000000000, -0.0001187400000000, -0.0041061700000000 ] - [ 0.1269395900000000, -0.1472065500000000, -0.2208734600000000 ] - [ -0.0007297200000000, 0.0008662200000000, 0.0033652500000000 ] - [ 0.0026884300000000, -0.0019512400000000, 0.0014026900000000 ] - [ 0.0005079300000000, 0.0004727300000000, 0.0023014400000000 ] - [ -0.0002291200000000, -0.0012492800000000, 0.0023096700000000 ] - [ 0.0025477100000000, 0.0052175000000000, 0.0013968300000000 ] - [ -0.0000056200000000, 0.0014081200000000, 0.0038136200000000 ] - [ -0.0009219000000000, 0.0000263800000000, -0.0042140700000000 ] - [ -0.0003818500000000, 0.0024762000000000, -0.0073131300000000 ] - [ 0.0012440400000000, -0.0008474300000000, 0.0037415400000000 ] - [ -0.0036738700000000, 0.0003608300000000, 0.0033950300000000 ] - [ 0.0002213600000000, -0.0007347800000000, 0.0020834000000000 ] - [ 0.0007222400000000, -0.0004148900000000, 0.0024991800000000 ] - [ -0.0019458400000000, 0.0024275000000000, -0.0044461700000000 ] - [ -0.0280489800000000, 0.0061071100000000, 0.0108113800000000 ] - [ -0.0001507900000000, -0.0000874900000000, 0.0034328600000000 ] - [ 0.0003093900000000, 0.0003699200000000, 0.0018910200000000 ] - [ -0.0020250900000000, 0.0010348000000000, 0.0018027400000000 ] - [ 0.0001033000000000, 0.0015839700000000, 0.0027155000000000 ] - [ -0.0017354200000000, -0.0007638600000000, -0.0003648100000000 ] - [ -0.0021465800000000, -0.0005908400000000, -0.0003158300000000 ] - [ -0.0009203700000000, -0.0002851200000000, 0.0024731800000000 ] - [ 0.0031999700000000, -0.0038498700000000, -0.0121388600000000 ] - [ 0.0013802800000000, -0.0006836600000000, 0.0032262000000000 ] - [ -0.0004779400000000, 0.0000498200000000, 0.0030170500000000 ] - [ 0.0005753900000000, -0.0000624900000000, -0.0045687500000000 ] - [ -0.0066770900000000, 0.0245682200000000, 0.0131395900000000 ] - [ -0.0001871800000000, 0.0001829100000000, 0.0047231500000000 ] - [ -0.0000206600000000, 0.0009127200000000, 0.0032342100000000 ] - [ 0.0002148200000000, -0.0013822300000000, 0.0005792600000000 ] - [ -0.0005514300000000, -0.0015920100000000, -0.0032055500000000 ] - [ 0.0005149500000000, -0.0009394200000000, -0.0045970500000000 ] - [ -0.1044081500000000, 0.1231142300000000, 0.1933605600000000 ] - [ -0.0008578800000000, -0.0006524100000000, -0.0075299400000000 ] - [ 0.0002924500000000, -0.0007622600000000, -0.0058025800000000 ] - [ -0.0005656600000000, -0.0034070700000000, 0.0081790700000000 ] - [ 0.0000598900000000, -0.0008309900000000, -0.0046070500000000 ] - [ 0.0003928700000000, -0.0012579700000000, 0.0078498000000000 ] - [ 0.0009697500000000, 0.0012426600000000, -0.0076233000000000 ] - [ 0.0013263300000000, -0.0002756400000000, 0.0036140000000000 ] - [ -0.0032366300000000, 0.0009807700000000, 0.0028042400000000 ] - [ -0.0004422400000000, 0.0003406300000000, -0.0040232300000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007755600000000, 0.0002094400000000, 0.0045775600000000 ] - [ -0.0009200300000000, 0.0018405400000000, -0.0081666900000000 ] - [ -0.0001897500000000, 0.0001176000000000, 0.0044613300000000 ] - [ -0.0030472400000000, -0.0001521100000000, -0.0002292200000000 ] - [ -0.0134268600000000, 0.0027249500000000, -0.0031760300000000 ] - [ 0.0007874300000000, -0.0007374100000000, 0.0040947100000000 ] - [ -0.1333759900000000, 0.1541719100000000, 0.2246636000000000 ] - [ 0.0003235100000000, -0.0006728300000000, -0.0035210600000000 ] - [ -0.0023271800000000, 0.0022272200000000, -0.0015652000000000 ] - [ -0.0001480700000000, -0.0002156200000000, -0.0024723200000000 ] - [ 0.0002678800000000, 0.0008069600000000, -0.0024705300000000 ] - [ -0.0024895600000000, -0.0056097000000000, -0.0015629900000000 ] - [ -0.0011258300000000, 0.0005597300000000, -0.0038052900000000 ] - [ -0.0002264600000000, 0.0019274200000000, 0.0041586800000000 ] - [ 0.0026516100000000, -0.0024978800000000, 0.0073469500000000 ] - [ 0.0010240000000000, 0.0008449100000000, -0.0037327900000000 ] - [ 0.0025428200000000, -0.0023342000000000, -0.0033868100000000 ] - [ -0.0013376600000000, -0.0012330400000000, -0.0020927600000000 ] - [ -0.0010977500000000, 0.0006461800000000, -0.0027618800000000 ] - [ 0.0015209300000000, -0.0021728000000000, 0.0041370500000000 ] - [ 0.0288694500000000, -0.0059647700000000, -0.0112399100000000 ] - [ 0.0005492900000000, 0.0003057900000000, -0.0036854900000000 ] - [ -0.0003245800000000, -0.0008138800000000, -0.0021512000000000 ] - [ 0.0019917000000000, -0.0014819900000000, -0.0020746300000000 ] - [ -0.0001176700000000, -0.0011375500000000, -0.0024405900000000 ] - [ 0.0017107500000000, 0.0011943800000000, 0.0006144400000000 ] - [ 0.0017784800000000, 0.0003506200000000, 0.0005916500000000 ] - [ 0.0005411700000000, 0.0000487300000000, -0.0022023600000000 ] - [ -0.0030874900000000, 0.0038359800000000, 0.0124352200000000 ] - [ -0.0009806600000000, 0.0004702100000000, -0.0029493800000000 ] - [ 0.0008426600000000, -0.0003059700000000, -0.0028452200000000 ] - [ -0.0002130900000000, -0.0001929800000000, 0.0047157100000000 ] - [ 0.0063122900000000, -0.0252482800000000, -0.0131426600000000 ] - [ -0.0002243100000000, -0.0003749500000000, -0.0045286600000000 ] - [ 0.0000661900000000, -0.0004709100000000, -0.0030626500000000 ] - [ -0.0001728000000000, 0.0018119400000000, -0.0004281900000000 ] - [ 0.0010570100000000, 0.0025048700000000, 0.0031837100000000 ] - [ 0.0000101400000000, 0.0018440900000000, 0.0045993300000000 ] - [ 0.1089418900000000, -0.1294100800000000, -0.1975519100000000 ] - [ -0.0001927900000000, 0.0006469700000000, 0.0074983400000000 ] - [ 0.0002327600000000, -0.0001453200000000, 0.0057789000000000 ] - [ 0.0010976800000000, 0.0025026600000000, -0.0080964600000000 ] - [ -0.0007353600000000, -0.0003424300000000, 0.0045933600000000 ] - [ -0.0010617600000000, 0.0000602000000000, -0.0078386400000000 ] - [ 0.0003840600000000, -0.0012412100000000, 0.0076121400000000 ] - [ 0.0001948500000000, 0.0000775300000000, -0.0030695700000000 ] - [ 0.0025806300000000, 0.0001935900000000, -0.0028321800000000 ] - [ -0.0002318500000000, 0.0008315200000000, 0.0040205800000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0459245400000000, 0.0024973700000000, 0.0144531200000000 ] - [ 0.0003821900000000, 0.0003803100000000, -0.0011590500000000 ] - [ 0.0709932000000000, -0.0152167500000000, 0.0487304100000000 ] - [ -0.0005873800000000, -0.0000372300000000, -0.0011248400000000 ] - [ 0.0009605400000000, -0.0000945000000000, -0.0013832700000000 ] - [ 0.0015586200000000, -0.0013776400000000, -0.0014798800000000 ] - [ -0.0001584400000000, -0.0000781200000000, 0.0004839000000000 ] - [ 0.0037211600000000, -0.0023218700000000, -0.0004484600000000 ] - [ 0.0011492100000000, 0.0027876200000000, 0.0026541100000000 ] - [ 0.0004631500000000, 0.0002021500000000, -0.0002597700000000 ] - [ -0.0003907600000000, -0.0057246300000000, -0.0014941900000000 ] - [ -0.0000176200000000, -0.0004871800000000, 0.0005992700000000 ] - [ -0.1549122400000000, 0.0146075900000000, -0.1199112500000000 ] - [ -0.0005070000000000, 0.0010571400000000, 0.0008995600000000 ] - [ 0.0010557200000000, -0.0000881200000000, 0.0007771400000000 ] - [ -0.0102592000000000, 0.0021420600000000, -0.0049265300000000 ] - [ -0.0105513800000000, -0.0023353400000000, 0.0000239500000000 ] - [ -0.0006683600000000, -0.0009109500000000, 0.0005242400000000 ] - [ -0.0086223100000000, -0.0043036600000000, -0.0034299600000000 ] - [ 0.0000421600000000, 0.0000511400000000, 0.0006690800000000 ] - [ -0.0006873300000000, -0.0001159800000000, -0.0002651300000000 ] - [ -0.0006738100000000, -0.0013541600000000, 0.0017336800000000 ] - [ 0.0170175500000000, 0.0165630100000000, 0.0225671700000000 ] - [ 0.0000282800000000, -0.0001641000000000, 0.0004198900000000 ] - [ 0.0248942700000000, -0.0315239600000000, 0.0136418500000000 ] - [ 0.0000553700000000, 0.0005513400000000, 0.0008406200000000 ] - [ -0.0018173500000000, 0.0002850600000000, 0.0015800500000000 ] - [ -0.0007242100000000, -0.0004903800000000, 0.0002711400000000 ] - [ 0.0001337100000000, -0.0000680100000000, 0.0006012700000000 ] - [ 0.0214452500000000, 0.0125147800000000, 0.0259253500000000 ] - [ 0.0007159000000000, -0.0026259000000000, -0.0028478900000000 ] - [ 0.0000449900000000, -0.0000318800000000, 0.0008787100000000 ] - [ 0.0002589900000000, 0.0003772000000000, -0.0006797600000000 ] - [ 0.0031663800000000, -0.0004186900000000, 0.0031812500000000 ] - [ -0.0003888200000000, 0.0043140800000000, -0.0009157200000000 ] - [ -0.0000467600000000, 0.0002986100000000, 0.0007357100000000 ] - [ 0.0050129100000000, -0.0106027100000000, -0.0047001200000000 ] - [ 0.0004449200000000, 0.0003644800000000, -0.0008118200000000 ] - [ -0.0003967800000000, 0.0003053700000000, -0.0003843800000000 ] - [ -0.0097184300000000, 0.0096715500000000, -0.0069457000000000 ] - [ 0.0044343000000000, 0.0137152700000000, 0.0115571000000000 ] - [ 0.0002252900000000, -0.0004631100000000, -0.0016068900000000 ] - [ 0.0015099100000000, -0.0029952900000000, 0.0024865400000000 ] - [ -0.0001672800000000, -0.0006362100000000, -0.0015043100000000 ] - [ -0.0037475300000000, 0.0000101400000000, 0.0037141700000000 ] - [ 0.0007341600000000, 0.0001910200000000, -0.0016126500000000 ] - [ -0.0006009800000000, 0.0011935500000000, -0.0019760700000000 ] - [ -0.0007286600000000, 0.0003855300000000, -0.0000816300000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0455264500000000, -0.0013276000000000, -0.0142566600000000 ] - [ 0.0001012800000000, 0.0004687500000000, 0.0011483700000000 ] - [ -0.0705154600000000, 0.0148080700000000, -0.0450149900000000 ] - [ -0.0003848800000000, 0.0000410000000000, 0.0011005200000000 ] - [ -0.0004919200000000, -0.0006926300000000, 0.0013990400000000 ] - [ -0.0011375000000000, 0.0006002800000000, 0.0014116300000000 ] - [ -0.0002476600000000, 0.0002736300000000, -0.0006343500000000 ] - [ -0.0041179200000000, 0.0025072300000000, 0.0002485200000000 ] - [ -0.0007745800000000, -0.0025053100000000, -0.0027878600000000 ] - [ -0.0001002700000000, 0.0000542500000000, 0.0000888000000000 ] - [ 0.0004088600000000, 0.0052895300000000, 0.0012947400000000 ] - [ 0.0000556800000000, 0.0000438100000000, -0.0007568500000000 ] - [ 0.1524525300000000, -0.0122171100000000, 0.1152949900000000 ] - [ -0.0006237000000000, 0.0009083100000000, -0.0008840400000000 ] - [ 0.0012114000000000, 0.0000840400000000, -0.0007966000000000 ] - [ 0.0125335000000000, -0.0021706200000000, 0.0053034200000000 ] - [ 0.0093661100000000, 0.0003153900000000, -0.0003086500000000 ] - [ -0.0004642500000000, -0.0010551100000000, -0.0004591700000000 ] - [ 0.0081267000000000, 0.0047883600000000, 0.0032107800000000 ] - [ -0.0004184400000000, 0.0001850200000000, -0.0009275800000000 ] - [ 0.0010928300000000, 0.0003254100000000, 0.0000060100000000 ] - [ 0.0011002800000000, 0.0015685900000000, -0.0020140700000000 ] - [ -0.0167891700000000, -0.0167957100000000, -0.0224516000000000 ] - [ -0.0000497500000000, -0.0002886600000000, -0.0006822200000000 ] - [ -0.0246119400000000, 0.0314336400000000, -0.0131094700000000 ] - [ -0.0000677400000000, -0.0000972400000000, -0.0005559600000000 ] - [ 0.0014124300000000, -0.0005393400000000, -0.0012894600000000 ] - [ 0.0003332800000000, 0.0002290200000000, 0.0000139900000000 ] - [ 0.0002726300000000, -0.0001431700000000, -0.0003196000000000 ] - [ -0.0212279300000000, -0.0129921400000000, -0.0259915300000000 ] - [ -0.0003695500000000, 0.0023673000000000, 0.0029782200000000 ] - [ 0.0003141300000000, -0.0002222800000000, -0.0006976500000000 ] - [ -0.0006568000000000, -0.0005662400000000, 0.0008765900000000 ] - [ -0.0035849500000000, 0.0002239400000000, -0.0030335300000000 ] - [ 0.0004281200000000, -0.0038698900000000, 0.0010767700000000 ] - [ 0.0000855600000000, 0.0001420800000000, -0.0005584400000000 ] - [ -0.0044497900000000, 0.0114604200000000, 0.0046640600000000 ] - [ 0.0000941700000000, 0.0005555800000000, 0.0007976000000000 ] - [ -0.0006695100000000, -0.0003156600000000, 0.0003535600000000 ] - [ 0.0086469100000000, -0.0096587900000000, 0.0069813200000000 ] - [ -0.0037550200000000, -0.0146334700000000, -0.0113687200000000 ] - [ 0.0003026900000000, -0.0004465700000000, 0.0015793900000000 ] - [ -0.0021395000000000, 0.0019035900000000, -0.0024833200000000 ] - [ -0.0005074900000000, -0.0005332500000000, 0.0014854000000000 ] - [ 0.0047306300000000, -0.0000577700000000, -0.0035583700000000 ] - [ 0.0006144600000000, -0.0001902600000000, 0.0016006900000000 ] - [ -0.0000678500000000, -0.0000270200000000, 0.0019568000000000 ] - [ 0.0000658400000000, 0.0007686100000000, 0.0000694800000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0089574100000000, 0.0451767700000000, 0.1074868200000000 ] - [ 0.0008289800000000, 0.0018653300000000, -0.0082879100000000 ] - [ 0.0481371700000000, -0.0164598200000000, 0.1145265400000000 ] - [ 0.0010205100000000, -0.0002163400000000, -0.0082785500000000 ] - [ 0.0051881600000000, -0.0119547700000000, -0.0150224000000000 ] - [ -0.0072024100000000, 0.0095558000000000, -0.0149886600000000 ] - [ -0.0011015600000000, 0.0005672500000000, 0.0037228400000000 ] - [ 0.0023257200000000, -0.0019746800000000, -0.0042567700000000 ] - [ 0.0012726600000000, 0.0028142600000000, 0.0033054800000000 ] - [ 0.0005956700000000, 0.0003228000000000, 0.0020123700000000 ] - [ -0.0014187300000000, 0.0010289800000000, -0.0074220900000000 ] - [ -0.0001677600000000, -0.0011787600000000, 0.0036535100000000 ] - [ -0.1204721200000000, -0.0630530700000000, -0.3796578700000000 ] - [ 0.0003175500000000, 0.0015107100000000, 0.0075915800000000 ] - [ 0.0014511400000000, -0.0007335900000000, 0.0119735800000000 ] - [ -0.0040143200000000, 0.0027360600000000, 0.0617544800000000 ] - [ -0.0006991100000000, -0.0071674300000000, 0.0630955000000000 ] - [ -0.0010746800000000, -0.0003754200000000, 0.0119155000000000 ] - [ -0.0097242300000000, 0.0249502200000000, -0.0070503100000000 ] - [ 0.0012478900000000, -0.0010503300000000, 0.0036989600000000 ] - [ -0.0040138300000000, 0.0001213500000000, 0.0037910400000000 ] - [ 0.0038505800000000, -0.0017503000000000, 0.0022873100000000 ] - [ 0.0254688600000000, 0.0185072400000000, 0.0152305300000000 ] - [ -0.0004446300000000, 0.0005443200000000, 0.0034570800000000 ] - [ 0.0166664400000000, -0.0203523100000000, -0.0070011600000000 ] - [ -0.0002858100000000, 0.0020380700000000, 0.0039606200000000 ] - [ 0.0000477300000000, 0.0040123300000000, 0.0025374800000000 ] - [ -0.0022735000000000, -0.0037417700000000, 0.0040544300000000 ] - [ 0.0006238300000000, -0.0008739400000000, 0.0037181500000000 ] - [ 0.0288461000000000, 0.0123542900000000, 0.0154771200000000 ] - [ 0.0005390600000000, -0.0020149700000000, -0.0072357600000000 ] - [ -0.0007397800000000, 0.0001882300000000, 0.0038219700000000 ] - [ 0.0001662500000000, 0.0001623200000000, 0.0021630600000000 ] - [ 0.0026665000000000, -0.0004910000000000, 0.0034751700000000 ] - [ -0.0005185900000000, 0.0034616700000000, -0.0041153100000000 ] - [ -0.0000165900000000, -0.0007932300000000, 0.0038959200000000 ] - [ 0.0024097700000000, -0.0138938500000000, -0.0041727300000000 ] - [ 0.0020703900000000, 0.0016446400000000, -0.0073189200000000 ] - [ 0.0014185000000000, 0.0009816800000000, -0.0073081600000000 ] - [ -0.0118659600000000, 0.0090093500000000, -0.0041989300000000 ] - [ 0.0113040600000000, 0.0058821500000000, 0.0280639800000000 ] - [ 0.0000351700000000, -0.0005870500000000, -0.0081740200000000 ] - [ -0.0009507700000000, -0.0003042300000000, 0.0113265600000000 ] - [ -0.0000085300000000, -0.0012268400000000, -0.0062714200000000 ] - [ 0.0005388100000000, -0.0006893700000000, 0.0113847300000000 ] - [ 0.0002883900000000, 0.0006058800000000, -0.0062737400000000 ] - [ -0.0021780100000000, 0.0030723300000000, -0.0031611300000000 ] - [ 0.0008876200000000, -0.0022309400000000, -0.0031864600000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0318989200000000, 0.0000146000000000, 0.0027009400000000 ] - [ 0.0001673100000000, 0.0002443300000000, -0.0014250200000000 ] - [ 0.0110375500000000, -0.0088666100000000, 0.0047731900000000 ] - [ -0.0002189200000000, -0.0005576500000000, -0.0018207300000000 ] - [ -0.0001979400000000, -0.0002513100000000, -0.0008368700000000 ] - [ -0.0007356500000000, 0.0012341300000000, -0.0036568600000000 ] - [ -0.0003828600000000, 0.0002355100000000, 0.0008327500000000 ] - [ 0.0039964000000000, -0.0040845000000000, -0.0018181200000000 ] - [ -0.0005156100000000, 0.0000822200000000, 0.0002768300000000 ] - [ 0.0005884700000000, 0.0006984200000000, 0.0020051400000000 ] - [ -0.0009985600000000, -0.0061516600000000, 0.0090168300000000 ] - [ -0.0001720700000000, -0.0006508500000000, 0.0002658700000000 ] - [ -0.0088953000000000, -0.0115278400000000, -0.0096047700000000 ] - [ -0.0003372100000000, 0.0012107100000000, 0.0014415900000000 ] - [ 0.0010323400000000, 0.0000180600000000, 0.0008868600000000 ] - [ -0.0052093000000000, -0.0033894800000000, 0.0036504000000000 ] - [ -0.0021892900000000, 0.0000627900000000, -0.0002370900000000 ] - [ -0.0010969800000000, -0.0005552000000000, 0.0021035000000000 ] - [ -0.2694493800000000, 0.0984805100000000, -0.1271740600000000 ] - [ -0.0000766300000000, 0.0001142000000000, 0.0007704600000000 ] - [ 0.0000007800000000, -0.0002790900000000, 0.0006212100000000 ] - [ 0.0001182000000000, -0.0024872100000000, 0.0022183000000000 ] - [ -0.0013720500000000, 0.0016464500000000, -0.0014003300000000 ] - [ 0.0002190900000000, 0.0004003700000000, 0.0009980200000000 ] - [ 0.0059723800000000, 0.0094735200000000, 0.0198785400000000 ] - [ -0.0000986000000000, 0.0009563700000000, 0.0007551700000000 ] - [ 0.0002162700000000, 0.0000756900000000, 0.0001606500000000 ] - [ 0.0000209400000000, -0.0014119800000000, 0.0013400600000000 ] - [ 0.0005414900000000, -0.0002762300000000, 0.0010387300000000 ] - [ 0.0448896500000000, -0.0299789600000000, 0.0180820600000000 ] - [ 0.0454088700000000, -0.0183268200000000, 0.0050041000000000 ] - [ 0.0001355900000000, -0.0000725200000000, 0.0011778200000000 ] - [ 0.0003899700000000, 0.0002598600000000, 0.0008183800000000 ] - [ 0.0030097100000000, 0.0007614400000000, 0.0020306100000000 ] - [ 0.0022453200000000, 0.0009337400000000, -0.0016134500000000 ] - [ 0.0003143700000000, -0.0001531100000000, 0.0013188800000000 ] - [ 0.0008829400000000, -0.0004878200000000, 0.0011891100000000 ] - [ -0.0008061600000000, 0.0003003400000000, -0.0026235500000000 ] - [ -0.0005210300000000, -0.0000081200000000, -0.0018227600000000 ] - [ -0.0093112100000000, 0.0063072000000000, -0.0080548600000000 ] - [ 0.1516481500000000, -0.0357016900000000, 0.0775371600000000 ] - [ 0.0002955300000000, -0.0006968600000000, -0.0017030100000000 ] - [ -0.0044935700000000, 0.0004585500000000, 0.0031323600000000 ] - [ -0.0002186900000000, -0.0006056600000000, -0.0013980000000000 ] - [ -0.0033702700000000, 0.0019688500000000, 0.0031285000000000 ] - [ 0.0005792900000000, 0.0002602000000000, -0.0017519300000000 ] - [ -0.0001528000000000, 0.0006161100000000, -0.0037952700000000 ] - [ 0.0052105700000000, -0.0002930000000000, 0.0015826600000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0318454800000000, 0.0017838200000000, -0.0030007300000000 ] - [ 0.0003270400000000, 0.0006139600000000, 0.0014125300000000 ] - [ -0.0119070600000000, 0.0088139900000000, -0.0046604500000000 ] - [ -0.0007629700000000, 0.0005618200000000, 0.0018037000000000 ] - [ 0.0006939800000000, -0.0005953200000000, 0.0008319900000000 ] - [ 0.0011696000000000, -0.0020653100000000, 0.0035518100000000 ] - [ -0.0000240500000000, -0.0000430100000000, -0.0009885400000000 ] - [ -0.0044056600000000, 0.0043006700000000, 0.0016463400000000 ] - [ 0.0008800400000000, 0.0001701600000000, -0.0004349600000000 ] - [ -0.0002210500000000, -0.0004423500000000, -0.0021819100000000 ] - [ 0.0009558100000000, 0.0056278700000000, -0.0089864600000000 ] - [ 0.0002118300000000, 0.0002068800000000, -0.0004237800000000 ] - [ 0.0078526800000000, 0.0131678400000000, 0.0094124200000000 ] - [ -0.0007943800000000, 0.0007548900000000, -0.0014285400000000 ] - [ 0.0012353900000000, -0.0000193500000000, -0.0008766900000000 ] - [ 0.0075278700000000, 0.0030902200000000, -0.0033677700000000 ] - [ 0.0010418500000000, -0.0020179100000000, 0.0002209800000000 ] - [ -0.0000381900000000, -0.0014115600000000, -0.0020706100000000 ] - [ 0.2622840400000000, -0.0954173500000000, 0.1208603500000000 ] - [ -0.0002999800000000, 0.0001194600000000, -0.0010297900000000 ] - [ 0.0003928900000000, 0.0004858500000000, -0.0008839900000000 ] - [ 0.0003192300000000, 0.0027091700000000, -0.0025020100000000 ] - [ 0.0013372900000000, -0.0021036400000000, 0.0011221100000000 ] - [ -0.0002391800000000, -0.0008530700000000, -0.0012630700000000 ] - [ -0.0059621700000000, -0.0088649200000000, -0.0192673400000000 ] - [ 0.0000884800000000, -0.0005051400000000, -0.0004714900000000 ] - [ -0.0006022900000000, -0.0003252700000000, 0.0001186500000000 ] - [ -0.0004123300000000, 0.0011342500000000, -0.0010494300000000 ] - [ -0.0001432800000000, 0.0000648500000000, -0.0007622600000000 ] - [ -0.0451841100000000, 0.0303300000000000, -0.0180645600000000 ] - [ -0.0437515500000000, 0.0175948800000000, -0.0047958000000000 ] - [ 0.0002258800000000, -0.0001822200000000, -0.0009982500000000 ] - [ -0.0007915500000000, -0.0004468300000000, -0.0006459400000000 ] - [ -0.0034232100000000, -0.0009469100000000, -0.0018892500000000 ] - [ -0.0022078900000000, -0.0004954900000000, 0.0018013900000000 ] - [ -0.0002766300000000, 0.0005945600000000, -0.0011427700000000 ] - [ -0.0003575200000000, 0.0014270500000000, -0.0012009600000000 ] - [ 0.0013462100000000, 0.0006165000000000, 0.0026154000000000 ] - [ -0.0005302200000000, 0.0000088700000000, 0.0018101900000000 ] - [ 0.0081737800000000, -0.0062809300000000, 0.0080290200000000 ] - [ -0.1443015100000000, 0.0316132100000000, -0.0715430500000000 ] - [ 0.0002317500000000, -0.0002108700000000, 0.0016787600000000 ] - [ 0.0035318400000000, -0.0017346000000000, -0.0031320800000000 ] - [ -0.0004574000000000, -0.0005671100000000, 0.0013858100000000 ] - [ 0.0047000400000000, -0.0019823600000000, -0.0031313000000000 ] - [ 0.0007707700000000, -0.0002607000000000, 0.0017454600000000 ] - [ -0.0005235600000000, 0.0005542200000000, 0.0037687800000000 ] - [ -0.0058350500000000, 0.0014272300000000, -0.0016219100000000 ]- atom: 19 displacement: [ -0.0050000000056026, 0.0086602540346097, 0.0000000000000000 ] forces: - [ -0.0176182500000000, 0.0639708000000000, 0.0039565600000000 ] - [ 0.0004083300000000, 0.0008645100000000, 0.0014307000000000 ] - [ -0.0142678400000000, 0.0056112800000000, -0.0147465600000000 ] - [ -0.0016132100000000, 0.0003662300000000, 0.0026468500000000 ] - [ 0.0011307100000000, -0.0021512200000000, -0.0005579200000000 ] - [ 0.0053478000000000, -0.0039293700000000, 0.0115658300000000 ] - [ -0.0000475600000000, 0.0000363800000000, -0.0009993300000000 ] - [ -0.0051984600000000, 0.0082216600000000, 0.0027842200000000 ] - [ 0.0012793400000000, 0.0006877200000000, -0.0007562700000000 ] - [ 0.0010075600000000, 0.0001538800000000, -0.0001683900000000 ] - [ -0.0147776600000000, 0.0135791400000000, -0.0283150700000000 ] - [ 0.0001616100000000, 0.0002296500000000, -0.0004342900000000 ] - [ -0.0002841700000000, 0.0469371500000000, 0.0263960700000000 ] - [ -0.0007404100000000, 0.0007929100000000, -0.0017259500000000 ] - [ 0.0012770200000000, 0.0000022100000000, -0.0004398600000000 ] - [ 0.0027397000000000, 0.0256608300000000, -0.0289057600000000 ] - [ -0.0001081800000000, -0.0017568700000000, 0.0036746900000000 ] - [ 0.0000113700000000, -0.0016820000000000, -0.0042027100000000 ] - [ 0.2158953600000000, -0.2500396600000000, 0.1037059500000000 ] - [ -0.0002491600000000, 0.0000334000000000, -0.0011062300000000 ] - [ 0.0000662800000000, 0.0009415700000000, -0.0009300500000000 ] - [ -0.0029265700000000, 0.0030198200000000, -0.0022493000000000 ] - [ 0.0032348200000000, 0.0015135800000000, 0.0023287300000000 ] - [ 0.0003206000000000, -0.0002618900000000, -0.0010874100000000 ] - [ 0.0082297800000000, -0.0103392200000000, 0.0016345600000000 ] - [ 0.0002824700000000, -0.0007295000000000, -0.0004733500000000 ] - [ -0.0005697400000000, 0.0007978100000000, -0.0000819400000000 ] - [ 0.0008046900000000, 0.0040827800000000, -0.0025604000000000 ] - [ -0.0001392100000000, 0.0000959900000000, -0.0007870900000000 ] - [ -0.0486487600000000, 0.0241746500000000, -0.0179843700000000 ] - [ -0.0421267800000000, 0.0035558200000000, -0.0030485700000000 ] - [ 0.0002311600000000, -0.0001863300000000, -0.0010978900000000 ] - [ -0.0005857100000000, -0.0004648400000000, -0.0004312200000000 ] - [ -0.0037016100000000, -0.0007443200000000, -0.0013288600000000 ] - [ -0.0012155800000000, 0.0006151400000000, 0.0000674500000000 ] - [ 0.0002517900000000, 0.0006786600000000, -0.0010409200000000 ] - [ -0.0006501500000000, -0.0023641200000000, -0.0008915600000000 ] - [ -0.0015252600000000, -0.0003266900000000, 0.0020411500000000 ] - [ -0.0006768000000000, -0.0002704200000000, 0.0018383000000000 ] - [ 0.0115177000000000, -0.0082839800000000, 0.0055181100000000 ] - [ -0.0990327500000000, 0.0793389600000000, -0.0541635800000000 ] - [ 0.0001560700000000, -0.0001187100000000, 0.0017511500000000 ] - [ 0.0015294300000000, -0.0036286800000000, -0.0029154500000000 ] - [ -0.0005068900000000, -0.0006394300000000, 0.0015121900000000 ] - [ 0.0045388400000000, -0.0045617600000000, -0.0027062000000000 ] - [ 0.0010362500000000, -0.0002353000000000, 0.0017942900000000 ] - [ -0.0000692300000000, 0.0027144800000000, 0.0045973000000000 ] - [ -0.0041787400000000, 0.0040372500000000, -0.0031075800000000 ]- atom: 19 displacement: [ 0.0050000000056026, -0.0086602540346097, 0.0000000000000000 ] forces: - [ 0.0154169300000000, -0.0547822500000000, -0.0056209900000000 ] - [ 0.0000883600000000, -0.0000052800000000, -0.0014218800000000 ] - [ 0.0131683200000000, -0.0054804200000000, 0.0147250000000000 ] - [ 0.0006209300000000, -0.0003640200000000, -0.0026313500000000 ] - [ -0.0006347100000000, 0.0012959400000000, 0.0005638500000000 ] - [ -0.0048516000000000, 0.0030585700000000, -0.0115734500000000 ] - [ -0.0003575900000000, 0.0001523100000000, 0.0008292500000000 ] - [ 0.0047526800000000, -0.0080018800000000, -0.0029338200000000 ] - [ -0.0009148100000000, -0.0004301100000000, 0.0005850600000000 ] - [ -0.0006384800000000, 0.0001047200000000, 0.0000041700000000 ] - [ 0.0149083100000000, -0.0141259900000000, 0.0286042500000000 ] - [ -0.0001216400000000, -0.0006708900000000, 0.0002669300000000 ] - [ -0.0007850900000000, -0.0443167300000000, -0.0260356200000000 ] - [ -0.0003946400000000, 0.0011702200000000, 0.0017152500000000 ] - [ 0.0009910100000000, -0.0000016100000000, 0.0004361600000000 ] - [ -0.0003809700000000, -0.0254129900000000, 0.0287051300000000 ] - [ -0.0010104000000000, -0.0002272100000000, -0.0036763700000000 ] - [ -0.0011425100000000, -0.0002920400000000, 0.0041851900000000 ] - [ -0.2178951000000000, 0.2413183600000000, -0.1060558300000000 ] - [ -0.0001305800000000, 0.0001993600000000, 0.0008337900000000 ] - [ 0.0003297000000000, -0.0007320900000000, 0.0006581800000000 ] - [ 0.0033343200000000, -0.0027845400000000, 0.0019600200000000 ] - [ -0.0032310600000000, -0.0019828500000000, -0.0025910700000000 ] - [ -0.0003353100000000, -0.0001883600000000, 0.0008129800000000 ] - [ -0.0083892300000000, 0.0106987300000000, -0.0015265400000000 ] - [ -0.0002899500000000, 0.0011705700000000, 0.0007419100000000 ] - [ 0.0001890100000000, -0.0010380300000000, 0.0003497800000000 ] - [ -0.0011839800000000, -0.0043007800000000, 0.0028210900000000 ] - [ 0.0005306000000000, -0.0003066400000000, 0.0010500200000000 ] - [ 0.0481532200000000, -0.0239509900000000, 0.0179780100000000 ] - [ 0.0431518100000000, -0.0037166200000000, 0.0032395700000000 ] - [ 0.0001322800000000, -0.0000708500000000, 0.0012618500000000 ] - [ 0.0001764200000000, 0.0002706100000000, 0.0005902000000000 ] - [ 0.0032622000000000, 0.0005468400000000, 0.0014485700000000 ] - [ 0.0012550600000000, -0.0001694500000000, 0.0000959300000000 ] - [ -0.0002098500000000, -0.0002341600000000, 0.0012032100000000 ] - [ 0.0011721900000000, 0.0032666900000000, 0.0009055400000000 ] - [ 0.0020411200000000, 0.0012334300000000, -0.0020331000000000 ] - [ -0.0003699400000000, 0.0002732300000000, -0.0018246100000000 ] - [ -0.0125865700000000, 0.0082452800000000, -0.0055053100000000 ] - [ 0.1041201200000000, -0.0809593600000000, 0.0578100700000000 ] - [ 0.0003702600000000, -0.0007834100000000, -0.0017471100000000 ] - [ -0.0022050900000000, 0.0024723600000000, 0.0028993500000000 ] - [ -0.0001712600000000, -0.0005351600000000, -0.0015026400000000 ] - [ -0.0031523600000000, 0.0045647800000000, 0.0026719400000000 ] - [ 0.0003175500000000, 0.0002310700000000, -0.0017787400000000 ] - [ -0.0006084900000000, -0.0015532700000000, -0.0045757300000000 ] - [ 0.0035088100000000, -0.0028550900000000, 0.0030819400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0017808100000000, 0.0040729700000000, 0.0395016800000000 ] - [ -0.0001833000000000, 0.0006218200000000, -0.0043208400000000 ] - [ 0.0056676700000000, -0.0086051300000000, -0.0009954600000000 ] - [ -0.0004290700000000, -0.0000622000000000, -0.0043244100000000 ] - [ 0.0002956300000000, -0.0002274600000000, -0.0041070400000000 ] - [ -0.0037607500000000, 0.0004509800000000, -0.0078642000000000 ] - [ -0.0006928400000000, 0.0005967100000000, 0.0025491900000000 ] - [ 0.0021585600000000, -0.0020948200000000, -0.0043714800000000 ] - [ -0.0002729400000000, 0.0002175000000000, 0.0019339400000000 ] - [ 0.0020979200000000, 0.0012340500000000, 0.0018556400000000 ] - [ 0.0157619600000000, -0.0162262300000000, 0.0111140200000000 ] - [ 0.0000492900000000, -0.0006188900000000, 0.0034686000000000 ] - [ -0.0038849700000000, 0.0182787600000000, -0.0071199700000000 ] - [ 0.0002299700000000, 0.0013299100000000, 0.0038314200000000 ] - [ 0.0010436400000000, -0.0005829100000000, 0.0035878900000000 ] - [ 0.0045888100000000, -0.0278318500000000, 0.0153674800000000 ] - [ -0.0020027700000000, 0.0003551100000000, 0.0023975100000000 ] - [ -0.0007004500000000, -0.0012118600000000, 0.0039346500000000 ] - [ -0.1264806500000000, 0.0503719700000000, -0.1718699500000000 ] - [ 0.0007079900000000, -0.0004811400000000, 0.0026528300000000 ] - [ -0.0007518900000000, -0.0006528100000000, 0.0022283300000000 ] - [ 0.0026615500000000, 0.0001368200000000, -0.0001210700000000 ] - [ -0.0002768900000000, 0.0023503600000000, -0.0001435400000000 ] - [ 0.0000336800000000, 0.0006649800000000, 0.0022283400000000 ] - [ 0.0213745900000000, 0.0107636700000000, 0.0169986900000000 ] - [ 0.0000016600000000, 0.0009349600000000, 0.0031017900000000 ] - [ -0.0002096300000000, -0.0003578200000000, 0.0020043600000000 ] - [ -0.0013895200000000, -0.0025417400000000, 0.0027038400000000 ] - [ 0.0011166200000000, -0.0006172300000000, 0.0026033600000000 ] - [ 0.0182011700000000, -0.0106078200000000, -0.0013409800000000 ] - [ -0.0025794900000000, 0.0027520200000000, -0.0122476400000000 ] - [ -0.0005344900000000, -0.0000158500000000, 0.0031720400000000 ] - [ 0.0006425100000000, 0.0005781900000000, 0.0024225600000000 ] - [ -0.0004304700000000, -0.0009200800000000, -0.0003604200000000 ] - [ -0.0002359900000000, -0.0002975000000000, -0.0004117700000000 ] - [ 0.0000451100000000, -0.0005683500000000, 0.0026618900000000 ] - [ 0.0007090200000000, 0.0000824400000000, -0.0025583300000000 ] - [ 0.0004386900000000, 0.0007445700000000, -0.0047640600000000 ] - [ -0.0003072400000000, 0.0000185700000000, -0.0053840800000000 ] - [ -0.0044082600000000, 0.0024485100000000, 0.0014255100000000 ] - [ 0.0724131200000000, -0.0245328000000000, 0.1060902800000000 ] - [ 0.0005312400000000, -0.0001715300000000, -0.0064671300000000 ] - [ -0.0020846900000000, -0.0008820000000000, 0.0090108500000000 ] - [ 0.0000023500000000, -0.0007821100000000, -0.0041828700000000 ] - [ -0.0005023800000000, 0.0022670400000000, 0.0031425600000000 ] - [ 0.0006027900000000, 0.0002351000000000, -0.0034317400000000 ] - [ -0.0006985900000000, 0.0002176900000000, -0.0070512300000000 ] - [ -0.0003390900000000, -0.0008345600000000, 0.0014489700000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0014775800000000, -0.0031671200000000, -0.0397183800000000 ] - [ 0.0006798300000000, 0.0002327200000000, 0.0043223900000000 ] - [ -0.0065390600000000, 0.0085484100000000, 0.0011243000000000 ] - [ -0.0005504000000000, 0.0000579300000000, 0.0043178900000000 ] - [ 0.0001964200000000, -0.0006227100000000, 0.0041144800000000 ] - [ 0.0042408500000000, -0.0012821100000000, 0.0077977500000000 ] - [ 0.0002876200000000, -0.0004068300000000, -0.0027116000000000 ] - [ -0.0025654800000000, 0.0022915000000000, 0.0042095000000000 ] - [ 0.0006268100000000, 0.0000366900000000, -0.0021074900000000 ] - [ -0.0017510200000000, -0.0009888900000000, -0.0020247300000000 ] - [ -0.0154462400000000, 0.0153937200000000, -0.0109378500000000 ] - [ -0.0000158600000000, 0.0001714000000000, -0.0036520100000000 ] - [ 0.0027537800000000, -0.0164441800000000, 0.0069335200000000 ] - [ -0.0013650600000000, 0.0006360200000000, -0.0038284600000000 ] - [ 0.0012239800000000, 0.0005855100000000, -0.0035889000000000 ] - [ -0.0023123800000000, 0.0281300400000000, -0.0153435900000000 ] - [ 0.0008661500000000, -0.0023145000000000, -0.0024265300000000 ] - [ -0.0004424400000000, -0.0007462200000000, -0.0039108800000000 ] - [ 0.1214874600000000, -0.0486027000000000, 0.1698305700000000 ] - [ -0.0010908100000000, 0.0007186300000000, -0.0029218400000000 ] - [ 0.0011485500000000, 0.0008615900000000, -0.0024974400000000 ] - [ -0.0022615200000000, 0.0000572800000000, -0.0001234600000000 ] - [ 0.0002367600000000, -0.0028043800000000, -0.0001502300000000 ] - [ -0.0000523800000000, -0.0011165900000000, -0.0024947600000000 ] - [ -0.0209324800000000, -0.0100149900000000, -0.0164463200000000 ] - [ -0.0000131700000000, -0.0004776800000000, -0.0028321200000000 ] - [ -0.0001678900000000, 0.0001176400000000, -0.0017366500000000 ] - [ 0.0010060900000000, 0.0022894100000000, -0.0024149800000000 ] - [ -0.0007218900000000, 0.0004053500000000, -0.0023318200000000 ] - [ -0.0177554200000000, 0.0103692000000000, 0.0017645200000000 ] - [ 0.0028225700000000, -0.0029137300000000, 0.0123246500000000 ] - [ 0.0009005800000000, -0.0002387800000000, -0.0030026500000000 ] - [ -0.0010438700000000, -0.0007668600000000, -0.0022572500000000 ] - [ 0.0000511700000000, 0.0007389900000000, 0.0005521800000000 ] - [ 0.0002697600000000, 0.0007438400000000, 0.0005604600000000 ] - [ -0.0000026900000000, 0.0010110800000000, -0.0024894800000000 ] - [ -0.0001785500000000, 0.0008335000000000, 0.0025872000000000 ] - [ 0.0000946800000000, 0.0001691700000000, 0.0047511200000000 ] - [ -0.0007410800000000, -0.0000171400000000, 0.0053882500000000 ] - [ 0.0033107300000000, -0.0024122400000000, -0.0014746700000000 ] - [ -0.0679894900000000, 0.0219337000000000, -0.1043284000000000 ] - [ -0.0000064000000000, -0.0007412600000000, 0.0064748600000000 ] - [ 0.0014416300000000, -0.0002879400000000, -0.0090159800000000 ] - [ -0.0006794500000000, -0.0003896300000000, 0.0041851300000000 ] - [ 0.0018268400000000, -0.0022441100000000, -0.0031136600000000 ] - [ 0.0007483200000000, -0.0002331100000000, 0.0034233400000000 ] - [ 0.0000240900000000, 0.0009500300000000, 0.0070322500000000 ] - [ -0.0001420600000000, 0.0019503400000000, -0.0018122500000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003176400000000, 0.0006463100000000, -0.0001120400000000 ] - [ 0.0043915200000000, 0.0044706800000000, -0.0057991600000000 ] - [ -0.0179871700000000, -0.0044253000000000, 0.0084956700000000 ] - [ -0.0010640300000000, -0.0002462400000000, -0.0004127600000000 ] - [ 0.0289368700000000, 0.0527721900000000, -0.0144154400000000 ] - [ 0.0003408000000000, -0.0005447000000000, 0.0000978400000000 ] - [ -0.0033408300000000, 0.0033957700000000, -0.0008881600000000 ] - [ -0.0003503900000000, 0.0003377700000000, 0.0001738200000000 ] - [ 0.2628856500000000, 0.0409158200000000, 0.1682607000000000 ] - [ 0.0001274300000000, 0.0002189100000000, -0.0004772000000000 ] - [ -0.0077240900000000, -0.0012874400000000, 0.0029417500000000 ] - [ -0.0002739800000000, -0.0004957600000000, 0.0001736400000000 ] - [ 0.0041443200000000, 0.0026247600000000, 0.0021470800000000 ] - [ -0.0004010500000000, 0.0012796800000000, 0.0018145300000000 ] - [ 0.0001174800000000, -0.0143589400000000, 0.0134492300000000 ] - [ 0.0011175600000000, -0.0002204700000000, -0.0001121500000000 ] - [ 0.0035101300000000, -0.0151351300000000, -0.0110154000000000 ] - [ -0.0006165800000000, -0.0009891200000000, 0.0002369200000000 ] - [ 0.0004448600000000, -0.0005983600000000, 0.0003302500000000 ] - [ -0.0012568300000000, -0.0025647300000000, 0.0000465400000000 ] - [ -0.0130156200000000, -0.0036235700000000, 0.0038807200000000 ] - [ 0.0000289300000000, 0.0002113200000000, -0.0002186100000000 ] - [ 0.0632812800000000, -0.0149939300000000, -0.0148604400000000 ] - [ 0.0000366100000000, 0.0000251400000000, -0.0005035900000000 ] - [ -0.0000486800000000, 0.0014385700000000, 0.0002957700000000 ] - [ -0.0003165400000000, 0.0003968200000000, 0.0002597500000000 ] - [ 0.1442254700000000, 0.0302220600000000, -0.0670133200000000 ] - [ -0.0001627500000000, -0.0000103900000000, -0.0001324400000000 ] - [ -0.0017922100000000, -0.0025580200000000, 0.0006747400000000 ] - [ 0.0004097200000000, 0.0004802400000000, -0.0000301800000000 ] - [ -0.0017512200000000, -0.0005243100000000, 0.0014828600000000 ] - [ -0.0005466300000000, 0.0005414400000000, 0.0014137400000000 ] - [ -0.0023487200000000, 0.0025521500000000, 0.0008998200000000 ] - [ -0.0002617100000000, -0.0000457500000000, 0.0000607100000000 ] - [ 0.0793288700000000, -0.0644343500000000, 0.0561417800000000 ] - [ -0.0001328800000000, 0.0000986900000000, -0.0006328000000000 ] - [ -0.5756377300000000, -0.0083104100000000, -0.1442843700000000 ] - [ 0.0004472000000000, 0.0002086300000000, 0.0007559500000000 ] - [ 0.0069537400000000, -0.0003680900000000, -0.0044066900000000 ] - [ 0.0001357100000000, -0.0003535500000000, 0.0002074900000000 ] - [ 0.0028133700000000, 0.0028419300000000, -0.0035751400000000 ] - [ 0.0020196900000000, -0.0007355700000000, -0.0003030700000000 ] - [ -0.0034109200000000, 0.0014526400000000, 0.0011666300000000 ] - [ -0.0129453700000000, -0.0034736400000000, 0.0033864900000000 ] - [ 0.0087195400000000, -0.0100431500000000, -0.0016976800000000 ] - [ 0.0008929200000000, -0.0000069800000000, 0.0004025900000000 ] - [ 0.0301501700000000, 0.0026294300000000, 0.0017692500000000 ] - [ -0.0003915100000000, 0.0005869700000000, -0.0000756000000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001665500000000, 0.0002332100000000, 0.0000843200000000 ] - [ -0.0039094500000000, -0.0036237300000000, 0.0058248400000000 ] - [ 0.0171306400000000, 0.0044309500000000, -0.0085030100000000 ] - [ 0.0000743500000000, 0.0002544900000000, 0.0003998600000000 ] - [ -0.0286573100000000, -0.0538376600000000, 0.0147599900000000 ] - [ 0.0001635600000000, -0.0003106500000000, -0.0001206300000000 ] - [ 0.0029518500000000, -0.0032231500000000, 0.0007159100000000 ] - [ -0.0000476800000000, -0.0001448000000000, -0.0003338300000000 ] - [ -0.2520743800000000, -0.0378680100000000, -0.1571992700000000 ] - [ 0.0002456700000000, 0.0000382900000000, 0.0003114900000000 ] - [ 0.0077018800000000, 0.0007566800000000, -0.0030103700000000 ] - [ 0.0003136500000000, 0.0000504000000000, -0.0003345300000000 ] - [ -0.0053186800000000, -0.0006387100000000, -0.0021314300000000 ] - [ -0.0007516400000000, 0.0007048700000000, -0.0018142200000000 ] - [ 0.0022021700000000, 0.0143722600000000, -0.0135250900000000 ] - [ 0.0011798900000000, 0.0002078400000000, 0.0001348500000000 ] - [ -0.0046813500000000, 0.0132135900000000, 0.0110360000000000 ] - [ -0.0005389200000000, -0.0010067900000000, -0.0002224800000000 ] - [ -0.0007939200000000, 0.0007885700000000, -0.0005543500000000 ] - [ 0.0008969100000000, 0.0027941400000000, -0.0002957800000000 ] - [ 0.0133508800000000, 0.0038361500000000, -0.0041844900000000 ] - [ 0.0003442900000000, 0.0000029200000000, -0.0000289000000000 ] - [ -0.0636777000000000, 0.0152559800000000, 0.0150879000000000 ] - [ -0.0000430700000000, -0.0004675100000000, 0.0002612000000000 ] - [ 0.0000553800000000, -0.0011167700000000, -0.0000556500000000 ] - [ 0.0003159300000000, 0.0000380000000000, 0.0000073400000000 ] - [ -0.1517213000000000, -0.0335521100000000, 0.0734521500000000 ] - [ -0.0002231200000000, -0.0002194000000000, 0.0004005300000000 ] - [ 0.0021687200000000, 0.0023644500000000, -0.0004242500000000 ] - [ -0.0000251100000000, -0.0006929300000000, 0.0002925100000000 ] - [ 0.0020941200000000, 0.0002480400000000, -0.0012577600000000 ] - [ 0.0009034200000000, -0.0007911700000000, -0.0012473600000000 ] - [ 0.0019101200000000, -0.0027574300000000, -0.0007601800000000 ] - [ -0.0001420600000000, -0.0001422300000000, 0.0001233500000000 ] - [ -0.0781989200000000, 0.0647261900000000, -0.0558269800000000 ] - [ 0.0001718300000000, 0.0003481600000000, 0.0008268700000000 ] - [ 0.5724176600000001, 0.0092667400000000, 0.1258301900000000 ] - [ 0.0000819300000000, 0.0007101100000000, -0.0007844300000000 ] - [ -0.0080303300000000, 0.0003542000000000, 0.0044621300000000 ] - [ -0.0011864300000000, 0.0003541100000000, -0.0002267300000000 ] - [ -0.0022805600000000, -0.0035913500000000, 0.0034428600000000 ] - [ -0.0015010800000000, -0.0001729500000000, 0.0002844000000000 ] - [ 0.0027475100000000, -0.0026382200000000, -0.0011307900000000 ] - [ 0.0122955800000000, 0.0023154500000000, -0.0034531100000000 ] - [ -0.0073522400000000, 0.0099617900000000, 0.0016864600000000 ] - [ 0.0004540900000000, 0.0000054000000000, -0.0004152900000000 ] - [ -0.0308950700000000, -0.0014149900000000, -0.0016302700000000 ] - [ -0.0002882600000000, 0.0005775900000000, 0.0000460200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001508400000000, 0.0001341700000000, 0.0082341800000000 ] - [ 0.0002983400000000, 0.0009270200000000, 0.0082141100000000 ] - [ 0.0279990200000000, 0.0340776300000000, -0.0036605100000000 ] - [ -0.0007557500000000, 0.0005629500000000, 0.0093423400000000 ] - [ -0.0151758700000000, -0.0422018800000000, -0.0036771800000000 ] - [ -0.0003717000000000, -0.0004962300000000, 0.0093440700000000 ] - [ -0.0018613900000000, 0.0031176300000000, -0.0032591700000000 ] - [ 0.0021780800000000, -0.0017512100000000, -0.0046917200000000 ] - [ 0.1717130300000000, 0.0323217400000000, 0.1975159800000000 ] - [ -0.0011337000000000, -0.0000924200000000, -0.0075872800000000 ] - [ 0.0005018300000000, -0.0009241900000000, 0.0080296400000000 ] - [ 0.0003395900000000, 0.0011758700000000, -0.0058656900000000 ] - [ -0.0052515300000000, -0.0043222300000000, -0.0042089000000000 ] - [ -0.0013738200000000, 0.0010389600000000, -0.0073111000000000 ] - [ 0.0034441500000000, 0.0067409300000000, -0.0041683100000000 ] - [ 0.0007180300000000, 0.0006839500000000, -0.0073178800000000 ] - [ -0.0120123000000000, 0.0056661700000000, 0.0280671400000000 ] - [ 0.0010169400000000, -0.0019155700000000, -0.0081708600000000 ] - [ 0.0009940900000000, -0.0002355500000000, -0.0027202300000000 ] - [ -0.0028114300000000, 0.0009498600000000, -0.0048807100000000 ] - [ 0.0056723400000000, 0.0061839900000000, 0.0013429100000000 ] - [ 0.0020217100000000, 0.0011474600000000, -0.0055152700000000 ] - [ -0.0181947700000000, 0.0730459300000000, 0.1040654200000000 ] - [ -0.0000615000000000, -0.0022018800000000, -0.0066008400000000 ] - [ -0.0025402000000000, -0.0076510400000000, 0.0015483500000000 ] - [ 0.0000114600000000, -0.0018834300000000, -0.0052496500000000 ] - [ -0.0766542800000000, -0.0224898600000000, 0.1063403500000000 ] - [ 0.0015031800000000, 0.0009327400000000, -0.0063333100000000 ] - [ 0.0010981400000000, -0.0009774800000000, -0.0024278900000000 ] - [ -0.0018478000000000, 0.0017358900000000, -0.0046350100000000 ] - [ -0.0032255300000000, -0.0002162100000000, -0.0031298200000000 ] - [ 0.0029888000000000, -0.0012727100000000, -0.0045047900000000 ] - [ 0.0006533800000000, -0.0001752800000000, 0.0082349100000000 ] - [ -0.0012536900000000, -0.0010767400000000, -0.0057066500000000 ] - [ 0.0550969300000000, -0.1562832600000000, 0.1933881200000000 ] - [ -0.0004454400000000, 0.0014685100000000, -0.0074309500000000 ] - [ -0.1359370600000000, 0.0764680600000000, -0.6535824200000000 ] - [ 0.0010333500000000, 0.0000104800000000, 0.0144510500000000 ] - [ -0.0014485300000000, -0.0045773100000000, -0.0012336900000000 ] - [ -0.0000189900000000, -0.0000415700000000, 0.0114763600000000 ] - [ 0.0037785700000000, 0.0026472300000000, -0.0011233200000000 ] - [ 0.0005607100000000, -0.0008779600000000, 0.0114541900000000 ] - [ -0.0014722500000000, 0.0003767100000000, 0.0296364400000000 ] - [ -0.0017446300000000, -0.0000774500000000, 0.0299461800000000 ] - [ -0.0050809100000000, -0.0108031200000000, -0.0117616000000000 ] - [ 0.0007180600000000, -0.0007438000000000, 0.0089854500000000 ] - [ 0.0061534600000000, 0.0109568400000000, -0.0118539700000000 ] - [ 0.0003306800000000, 0.0009176600000000, 0.0089915300000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0045953700000000, 0.0161750200000000, 0.0016733300000000 ] - [ 0.0003239600000000, 0.0005754200000000, -0.0005979400000000 ] - [ -0.0040966300000000, 0.0008253700000000, -0.0048948300000000 ] - [ -0.0014092400000000, -0.0003601800000000, 0.0002321100000000 ] - [ 0.0005468800000000, -0.0004646600000000, -0.0009978800000000 ] - [ 0.0049449700000000, 0.0032567600000000, 0.0056350300000000 ] - [ -0.0002587900000000, 0.0001229800000000, 0.0003160500000000 ] - [ 0.0086131900000000, -0.0041473100000000, 0.0006070700000000 ] - [ 0.0010408700000000, -0.0003806200000000, 0.0008531800000000 ] - [ 0.0065094500000000, 0.0006092600000000, -0.0005822000000000 ] - [ -0.0080778700000000, -0.0022204200000000, 0.0009899300000000 ] - [ -0.0002816400000000, -0.0004502100000000, 0.0001849600000000 ] - [ 0.0012126700000000, -0.0025555000000000, -0.0006162400000000 ] - [ -0.0003979100000000, 0.0011086000000000, 0.0003289600000000 ] - [ 0.0011286200000000, -0.0001546700000000, 0.0007215600000000 ] - [ 0.0019968200000000, -0.0030357100000000, -0.0005471600000000 ] - [ -0.0008378600000000, -0.0007230300000000, 0.0018299900000000 ] - [ -0.0009675100000000, -0.0016751600000000, -0.0012287500000000 ] - [ -0.0040639700000000, 0.0000278600000000, -0.0018778400000000 ] - [ -0.0000702100000000, -0.0000086400000000, 0.0002056000000000 ] - [ -0.0001849800000000, 0.0000107100000000, 0.0001013300000000 ] - [ -0.0056938900000000, -0.0007863900000000, 0.0024099000000000 ] - [ 0.0030620300000000, -0.0007945300000000, 0.0011351800000000 ] - [ 0.0020942400000000, 0.0008416200000000, 0.0003568100000000 ] - [ -0.0023318600000000, 0.0011789100000000, 0.0014868500000000 ] - [ 0.0001526300000000, 0.0003381200000000, 0.0003070700000000 ] - [ -0.0000168700000000, -0.0005466900000000, 0.0005076500000000 ] - [ 0.0053031600000000, 0.0011133900000000, 0.0001745200000000 ] - [ 0.0002367100000000, -0.0001712600000000, 0.0004754600000000 ] - [ -0.0033792100000000, 0.0012630100000000, -0.0004941400000000 ] - [ 0.0072550600000000, -0.0044614200000000, 0.0010623300000000 ] - [ 0.0001344500000000, -0.0001316900000000, 0.0004939100000000 ] - [ -0.0001121800000000, 0.0000920000000000, 0.0001874700000000 ] - [ -0.0004255200000000, 0.0052742400000000, 0.0030058600000000 ] - [ 0.0034230400000000, -0.0003201900000000, 0.0002382600000000 ] - [ 0.0021971900000000, 0.0003748200000000, 0.0013016400000000 ] - [ -0.0028225100000000, 0.0030763400000000, -0.0011978400000000 ] - [ -0.0123526000000000, -0.0030082300000000, -0.0013599500000000 ] - [ -0.0004443900000000, 0.0000717400000000, -0.0006201500000000 ] - [ 0.0119302900000000, -0.0125998400000000, -0.0122504600000000 ] - [ 0.0307184200000000, -0.0033316000000000, -0.0064168000000000 ] - [ 0.0002119200000000, -0.0002905800000000, -0.0006729000000000 ] - [ -0.0609748500000000, 0.0085083900000000, 0.0047114900000000 ] - [ -0.0002985800000000, -0.0006892100000000, -0.0008172900000000 ] - [ 0.0035493800000000, -0.0037252600000000, 0.0033554800000000 ] - [ 0.0010705700000000, 0.0000823100000000, -0.0009386500000000 ] - [ -0.0002627600000000, 0.0006920500000000, -0.0005029200000000 ] - [ 0.0075099400000000, 0.0014140500000000, 0.0017249500000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0041358300000000, -0.0152558500000000, -0.0017092200000000 ] - [ 0.0001717600000000, 0.0002858200000000, 0.0005962800000000 ] - [ 0.0031309700000000, -0.0007302200000000, 0.0049044000000000 ] - [ 0.0004210600000000, 0.0003747600000000, -0.0002296500000000 ] - [ -0.0000363800000000, -0.0003785900000000, 0.0009947800000000 ] - [ -0.0043817100000000, -0.0041206000000000, -0.0056575000000000 ] - [ -0.0001449700000000, 0.0000678900000000, -0.0004771200000000 ] - [ -0.0084585900000000, 0.0039058100000000, -0.0008483600000000 ] - [ -0.0006487600000000, 0.0006378100000000, -0.0010030300000000 ] - [ -0.0060971800000000, -0.0003493500000000, 0.0002846300000000 ] - [ 0.0081252900000000, 0.0017683200000000, -0.0012364700000000 ] - [ 0.0003224500000000, 0.0000079700000000, -0.0003444100000000 ] - [ -0.0024351500000000, 0.0043788600000000, 0.0006616900000000 ] - [ -0.0007362800000000, 0.0008537500000000, -0.0003312200000000 ] - [ 0.0011385400000000, 0.0001507900000000, -0.0007160300000000 ] - [ 0.0002265200000000, 0.0029508300000000, 0.0005290400000000 ] - [ -0.0003039200000000, -0.0012569700000000, -0.0018356800000000 ] - [ -0.0001718200000000, -0.0003029000000000, 0.0012304200000000 ] - [ 0.0039615100000000, 0.0003478800000000, 0.0016474300000000 ] - [ -0.0003050900000000, 0.0002424500000000, -0.0004723700000000 ] - [ 0.0005767600000000, 0.0002002900000000, -0.0003751800000000 ] - [ 0.0060552800000000, 0.0010386100000000, -0.0026608100000000 ] - [ -0.0030979300000000, 0.0003079900000000, -0.0013744500000000 ] - [ -0.0021133700000000, -0.0013069400000000, -0.0006361600000000 ] - [ 0.0023369800000000, -0.0008116400000000, -0.0012575100000000 ] - [ -0.0001606500000000, 0.0001057500000000, -0.0000268600000000 ] - [ -0.0003882800000000, 0.0002903300000000, -0.0002149300000000 ] - [ -0.0057409200000000, -0.0013863600000000, -0.0000221100000000 ] - [ 0.0001588800000000, -0.0000371200000000, -0.0002058000000000 ] - [ 0.0037692200000000, -0.0014310200000000, 0.0007514500000000 ] - [ -0.0077060400000000, 0.0046143400000000, -0.0008091100000000 ] - [ 0.0002269700000000, -0.0001227700000000, -0.0003260700000000 ] - [ -0.0002933500000000, -0.0002795000000000, -0.0000233400000000 ] - [ -0.0000028100000000, -0.0054349000000000, -0.0028127600000000 ] - [ -0.0033993200000000, 0.0007842200000000, -0.0000253400000000 ] - [ -0.0021638000000000, 0.0000827400000000, -0.0011412400000000 ] - [ 0.0033371300000000, -0.0021500500000000, 0.0010787400000000 ] - [ 0.0128893700000000, 0.0039196100000000, 0.0014485300000000 ] - [ -0.0006100500000000, -0.0000731800000000, 0.0006239700000000 ] - [ -0.0128092200000000, 0.0124082200000000, 0.0122124500000000 ] - [ -0.0303294400000000, 0.0026277600000000, 0.0065521000000000 ] - [ 0.0003152600000000, -0.0006169600000000, 0.0006612400000000 ] - [ 0.0603991100000000, -0.0096824700000000, -0.0045365700000000 ] - [ -0.0003784700000000, -0.0004838300000000, 0.0008146800000000 ] - [ -0.0021835200000000, 0.0036540700000000, -0.0033142000000000 ] - [ 0.0002862300000000, -0.0000824600000000, 0.0009286800000000 ] - [ -0.0004116600000000, 0.0004890200000000, 0.0005285800000000 ] - [ -0.0082047800000000, -0.0002022000000000, -0.0018256000000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015350200000000, 0.0014553300000000, -0.0203144700000000 ] - [ 0.0008133600000000, 0.0001085000000000, 0.0074441800000000 ] - [ -0.0069983100000000, -0.0116466000000000, 0.0001285300000000 ] - [ 0.0010881600000000, 0.0031070200000000, 0.0066962100000000 ] - [ -0.0016526500000000, -0.0033793200000000, 0.0066872200000000 ] - [ 0.0070208200000000, 0.0109105700000000, 0.0002025800000000 ] - [ 0.0004394900000000, -0.0006597500000000, -0.0046760400000000 ] - [ -0.0013928900000000, 0.0010402700000000, 0.0077513100000000 ] - [ -0.0034949300000000, 0.0000888300000000, -0.0077102200000000 ] - [ -0.0013127700000000, 0.0000033500000000, 0.0029702000000000 ] - [ -0.0021703500000000, -0.0024027400000000, 0.0027609700000000 ] - [ 0.0007501200000000, 0.0010885100000000, -0.0041035400000000 ] - [ 0.0019015000000000, 0.0037324000000000, 0.0114010500000000 ] - [ -0.0020664600000000, 0.0000055600000000, -0.0062699200000000 ] - [ 0.0012613500000000, 0.0017912900000000, -0.0062655900000000 ] - [ -0.0000225200000000, -0.0035549100000000, 0.0113001800000000 ] - [ 0.0013924800000000, 0.0000592900000000, -0.0031610200000000 ] - [ -0.0004939200000000, -0.0032204100000000, -0.0031881900000000 ] - [ 0.0029497600000000, -0.0014297700000000, 0.0088798900000000 ] - [ -0.0015783800000000, 0.0010482000000000, -0.0043084200000000 ] - [ 0.0019780000000000, 0.0010938100000000, -0.0035526500000000 ] - [ -0.0024815200000000, -0.0019421700000000, 0.0029635600000000 ] - [ 0.0014950400000000, 0.0024487800000000, 0.0016839200000000 ] - [ -0.0008044400000000, -0.0050440400000000, -0.0071607000000000 ] - [ 0.0004399000000000, 0.0035964600000000, 0.0032842800000000 ] - [ 0.0000354600000000, -0.0018197900000000, -0.0032957900000000 ] - [ 0.0035973700000000, 0.0030022500000000, -0.0069181200000000 ] - [ -0.0018273100000000, -0.0027722300000000, 0.0015706200000000 ] - [ -0.0013129700000000, 0.0006275900000000, -0.0040461900000000 ] - [ 0.0030967500000000, -0.0020339100000000, 0.0091319300000000 ] - [ -0.0011707600000000, 0.0004053300000000, 0.0079215700000000 ] - [ 0.0011603000000000, -0.0003078600000000, -0.0045078600000000 ] - [ -0.0009733100000000, -0.0013854600000000, -0.0039326900000000 ] - [ 0.0005794200000000, 0.0028643800000000, 0.0028667000000000 ] - [ -0.0006796500000000, 0.0017430100000000, 0.0037069500000000 ] - [ -0.0017803600000000, 0.0034206100000000, -0.0075177700000000 ] - [ 0.0014103900000000, -0.0028303400000000, 0.0299586000000000 ] - [ 0.0036809700000000, 0.0011030400000000, 0.0296254700000000 ] - [ -0.0000596300000000, 0.0002021400000000, 0.0089805600000000 ] - [ -0.0039167200000000, 0.0000073100000000, -0.0117200100000000 ] - [ -0.0014342300000000, 0.0024806600000000, -0.0118813900000000 ] - [ 0.0003265800000000, -0.0009639800000000, 0.0089804900000000 ] - [ 0.0043206400000000, -0.0031936200000000, -0.0678899500000000 ] - [ -0.0011530300000000, -0.0001135600000000, 0.0090575000000000 ] - [ 0.0022403900000000, 0.0029643900000000, -0.0025418200000000 ] - [ 0.0002582300000000, -0.0008360600000000, 0.0057470800000000 ] - [ 0.0001786900000000, 0.0013664900000000, 0.0057353400000000 ] - [ -0.0021030500000000, -0.0022288700000000, -0.0024745500000000 ]