# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31612db2-3e96-46f6-84b2-2011103b683b/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 KZr2(PO4)3 / R-3c (167) / materials id 540577](https://mdr.nims.go.jp/datasets/390fddea-8ff9-4c41-b618-c384e5470a26) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.392372830000004, 2.535937636666664, 7.995357659999992 ] # a - [ -4.392372829999996, 2.535937636666664, 7.995357659999992 ] # b - [ 0.000000000000005, -5.071875273333336, 7.995357659999992 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 39.098300 - symbol: Zr # 3 coordinates: [ 0.851064680000000, 0.851064670000000, 0.851064680000000 ] mass: 91.224000 - symbol: Zr # 4 coordinates: [ 0.648935320000000, 0.648935330000001, 0.648935320000000 ] mass: 91.224000 - symbol: Zr # 5 coordinates: [ 0.148935320000000, 0.148935320000000, 0.148935320000000 ] mass: 91.224000 - symbol: Zr # 6 coordinates: [ 0.351064670000000, 0.351064680000000, 0.351064670000000 ] mass: 91.224000 - symbol: P # 7 coordinates: [ 0.750000000000000, 0.463695880000000, 0.036304110000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.463695880000000, 0.036304110000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.036304110000000, 0.750000000000000, 0.463695880000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.250000000000000, 0.536304120000001, 0.963695880000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.536304120000000, 0.963695880000001, 0.250000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.963695880000000, 0.250000000000001, 0.536304120000000 ] mass: 30.973762 - symbol: O # 13 coordinates: [ 0.205460080000000, 0.576824610000000, 0.430540980000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.576824600000000, 0.430540990000000, 0.205460080000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.430540980000000, 0.205460090000000, 0.576824600000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.294539910000000, 0.069459000000000, 0.923175400000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.069459010000000, 0.923175390000000, 0.294539910000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.923175400000000, 0.294539900000000, 0.069459010000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.794539910000000, 0.423175390000001, 0.569459020000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.423175400000000, 0.569459010000001, 0.794539910000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.569459020000000, 0.794539900000001, 0.423175400000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.705460090000000, 0.930540990000001, 0.076824600000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.930540980000000, 0.076824610000001, 0.705460090000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.076824600000000, 0.705460100000000, 0.930540980000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.010256550000000, 0.759747820000000, 0.634244490000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.759747820000000, 0.634244490000000, 0.010256550000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.634244490000000, 0.010256550000000, 0.759747820000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.489743440000000, 0.865755500000000, 0.740252180000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.865755500000000, 0.740252180000000, 0.489743440000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.740252180000000, 0.489743440000000, 0.865755500000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.989743440000000, 0.240252180000000, 0.365755510000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.240252180000000, 0.365755510000001, 0.989743440000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.365755510000000, 0.989743440000001, 0.240252180000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.510256560000000, 0.134244490000001, 0.259747820000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.134244490000000, 0.259747820000001, 0.510256560000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.259747820000000, 0.510256560000001, 0.134244490000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.113833688384781, 0.065721910608866, 0.041690859559788 ] # a* - [ -0.113833688384781, 0.065721910608866, 0.041690859559788 ] # b* - [ 0.000000000000000, -0.131443821217733, 0.041690859559788 ] # c*unit_cell: lattice: - [ 8.784745660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.392372830000000, 7.607812910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.986072979999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 2 - symbol: Zr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.184398010000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315601990000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148935320000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017731340000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517731340000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648935320000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.482268660000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.351064680000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.851064680000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.982268660000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815601990000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684398010000000 ] mass: 91.224000 reduced_to: 10 - symbol: P # 19 coordinates: [ 0.666666670000000, 0.047029220000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.380362550000000, 0.333333330000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.952970780000000, 0.619637450000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.286304120000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.286304120000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.713695880000000, 0.713695880000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.333333330000000, 0.380362550000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 26 coordinates: [ 0.047029220000000, 0.666666670000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 27 coordinates: [ 0.619637450000000, 0.952970780000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 28 coordinates: [ 0.666666670000000, 0.619637450000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 29 coordinates: [ 0.952970780000000, 0.333333330000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 30 coordinates: [ 0.380362550000000, 0.047029220000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 31 coordinates: [ 0.000000000000000, 0.713695880000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 32 coordinates: [ 0.713695880000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 33 coordinates: [ 0.286304120000000, 0.286304120000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 34 coordinates: [ 0.333333330000000, 0.952970780000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 35 coordinates: [ 0.619637450000000, 0.666666670000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 36 coordinates: [ 0.047029220000000, 0.380362550000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 24 - symbol: O # 37 coordinates: [ 0.134518190000000, 0.640400910000000, 0.070941890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.505882710000000, 0.865481810000000, 0.070941890000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.359599090000000, 0.494117290000000, 0.070941890000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.198815140000000, 0.172549370000000, 0.095724770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.973734240000000, 0.801184860000000, 0.095724770000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.827450630000000, 0.026265760000000, 0.095724770000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.532148470000000, 0.692932420000000, 0.262391440000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.160783960000000, 0.467851530000000, 0.262391440000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.307067580000000, 0.839216040000000, 0.262391440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.467851530000000, 0.160783960000000, 0.237608560000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.692932420000000, 0.532148470000000, 0.237608560000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.839216040000000, 0.307067580000000, 0.237608560000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.875506930000000, 0.500505130000000, 0.134749620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.624998200000000, 0.124493070000000, 0.134749620000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.499494870000000, 0.375001800000000, 0.134749620000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.457826400000000, 0.291664860000000, 0.031917040000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.833838460000000, 0.542173600000000, 0.031917040000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.708335140000000, 0.166161540000000, 0.031917040000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.791159730000000, 0.832828200000000, 0.198583710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.041668470000000, 0.208840270000000, 0.198583710000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.167171800000000, 0.958331530000000, 0.198583710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.208840270000000, 0.041668470000000, 0.301416290000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.832828200000000, 0.791159730000000, 0.301416290000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.958331530000000, 0.167171800000000, 0.301416290000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.801184860000000, 0.973734240000000, 0.404275230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.172549370000000, 0.198815140000000, 0.404275230000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.026265760000000, 0.827450630000000, 0.404275230000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.865481810000000, 0.505882710000000, 0.429058110000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.640400910000000, 0.134518190000000, 0.429058110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.494117290000000, 0.359599090000000, 0.429058110000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.198815140000000, 0.026265760000000, 0.595724770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.827450630000000, 0.801184860000000, 0.595724770000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.973734240000000, 0.172549370000000, 0.595724770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.134518190000000, 0.494117290000000, 0.570941890000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.359599090000000, 0.865481810000000, 0.570941890000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.505882710000000, 0.640400910000000, 0.570941890000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.542173600000000, 0.833838460000000, 0.468082960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.291664860000000, 0.457826400000000, 0.468082960000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.166161540000000, 0.708335140000000, 0.468082960000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.124493070000000, 0.624998200000000, 0.365250380000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.500505130000000, 0.875506930000000, 0.365250380000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.375001800000000, 0.499494870000000, 0.365250380000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.457826400000000, 0.166161540000000, 0.531917040000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.708335140000000, 0.542173600000000, 0.531917040000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.833838460000000, 0.291664860000000, 0.531917040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.875506930000000, 0.375001800000000, 0.634749620000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 83 coordinates: [ 0.499494870000000, 0.124493070000000, 0.634749620000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.624998200000000, 0.500505130000000, 0.634749620000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 85 coordinates: [ 0.467851530000000, 0.307067580000000, 0.737608560000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.839216040000000, 0.532148470000000, 0.737608560000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.692932420000000, 0.160783960000000, 0.737608560000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.532148470000000, 0.839216040000000, 0.762391440000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.307067580000000, 0.467851530000000, 0.762391440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.160783960000000, 0.692932420000000, 0.762391440000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.865481810000000, 0.359599090000000, 0.929058110000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.494117290000000, 0.134518190000000, 0.929058110000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.640400910000000, 0.505882710000000, 0.929058110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.801184860000000, 0.827450630000000, 0.904275230000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.026265760000000, 0.198815140000000, 0.904275230000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.172549370000000, 0.973734240000000, 0.904275230000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 97 coordinates: [ 0.208840270000000, 0.167171800000000, 0.801416290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.958331530000000, 0.791159730000000, 0.801416290000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 99 coordinates: [ 0.832828200000000, 0.041668470000000, 0.801416290000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 100 coordinates: [ 0.791159730000000, 0.958331530000000, 0.698583710000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 101 coordinates: [ 0.167171800000000, 0.208840270000000, 0.698583710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.041668470000000, 0.832828200000000, 0.698583710000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 103 coordinates: [ 0.124493070000000, 0.499494870000000, 0.865250380000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 104 coordinates: [ 0.375001800000000, 0.875506930000000, 0.865250380000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 105 coordinates: [ 0.500505130000000, 0.624998200000000, 0.865250380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.542173600000000, 0.708335140000000, 0.968082960000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 107 coordinates: [ 0.166161540000000, 0.457826400000000, 0.968082960000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 108 coordinates: [ 0.291664860000000, 0.833838460000000, 0.968082960000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 8.784745660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.392372830000000, 7.607812910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.986072979999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 2 - symbol: Zr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.184398010000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315601990000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148935320000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017731340000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517731340000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648935320000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.482268660000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.351064680000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.851064680000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.982268660000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815601990000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684398010000000 ] mass: 91.224000 reduced_to: 10 - symbol: P # 19 coordinates: [ 0.666666670000000, 0.047029220000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.380362550000000, 0.333333330000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.952970780000000, 0.619637450000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.286304120000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.286304120000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.713695880000000, 0.713695880000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.333333330000000, 0.380362550000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 26 coordinates: [ 0.047029220000000, 0.666666670000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 27 coordinates: [ 0.619637450000000, 0.952970780000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 28 coordinates: [ 0.666666670000000, 0.619637450000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 29 coordinates: [ 0.952970780000000, 0.333333330000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 30 coordinates: [ 0.380362550000000, 0.047029220000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 31 coordinates: [ 0.000000000000000, 0.713695880000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 32 coordinates: [ 0.713695880000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 33 coordinates: [ 0.286304120000000, 0.286304120000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 34 coordinates: [ 0.333333330000000, 0.952970780000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 35 coordinates: [ 0.619637450000000, 0.666666670000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 36 coordinates: [ 0.047029220000000, 0.380362550000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 24 - symbol: O # 37 coordinates: [ 0.134518190000000, 0.640400910000000, 0.070941890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.505882710000000, 0.865481810000000, 0.070941890000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.359599090000000, 0.494117290000000, 0.070941890000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.198815140000000, 0.172549370000000, 0.095724770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.973734240000000, 0.801184860000000, 0.095724770000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.827450630000000, 0.026265760000000, 0.095724770000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.532148470000000, 0.692932420000000, 0.262391440000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.160783960000000, 0.467851530000000, 0.262391440000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.307067580000000, 0.839216040000000, 0.262391440000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.467851530000000, 0.160783960000000, 0.237608560000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.692932420000000, 0.532148470000000, 0.237608560000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.839216040000000, 0.307067580000000, 0.237608560000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.875506930000000, 0.500505130000000, 0.134749620000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.624998200000000, 0.124493070000000, 0.134749620000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.499494870000000, 0.375001800000000, 0.134749620000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.457826400000000, 0.291664860000000, 0.031917040000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.833838460000000, 0.542173600000000, 0.031917040000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.708335140000000, 0.166161540000000, 0.031917040000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.791159730000000, 0.832828200000000, 0.198583710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.041668470000000, 0.208840270000000, 0.198583710000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.167171800000000, 0.958331530000000, 0.198583710000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.208840270000000, 0.041668470000000, 0.301416290000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.832828200000000, 0.791159730000000, 0.301416290000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.958331530000000, 0.167171800000000, 0.301416290000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.801184860000000, 0.973734240000000, 0.404275230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.172549370000000, 0.198815140000000, 0.404275230000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.026265760000000, 0.827450630000000, 0.404275230000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.865481810000000, 0.505882710000000, 0.429058110000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.640400910000000, 0.134518190000000, 0.429058110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.494117290000000, 0.359599090000000, 0.429058110000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.198815140000000, 0.026265760000000, 0.595724770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.827450630000000, 0.801184860000000, 0.595724770000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.973734240000000, 0.172549370000000, 0.595724770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.134518190000000, 0.494117290000000, 0.570941890000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.359599090000000, 0.865481810000000, 0.570941890000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.505882710000000, 0.640400910000000, 0.570941890000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.542173600000000, 0.833838460000000, 0.468082960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.291664860000000, 0.457826400000000, 0.468082960000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.166161540000000, 0.708335140000000, 0.468082960000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.124493070000000, 0.624998200000000, 0.365250380000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.500505130000000, 0.875506930000000, 0.365250380000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.375001800000000, 0.499494870000000, 0.365250380000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.457826400000000, 0.166161540000000, 0.531917040000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.708335140000000, 0.542173600000000, 0.531917040000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.833838460000000, 0.291664860000000, 0.531917040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.875506930000000, 0.375001800000000, 0.634749620000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 83 coordinates: [ 0.499494870000000, 0.124493070000000, 0.634749620000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.624998200000000, 0.500505130000000, 0.634749620000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 85 coordinates: [ 0.467851530000000, 0.307067580000000, 0.737608560000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.839216040000000, 0.532148470000000, 0.737608560000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.692932420000000, 0.160783960000000, 0.737608560000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.532148470000000, 0.839216040000000, 0.762391440000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.307067580000000, 0.467851530000000, 0.762391440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.160783960000000, 0.692932420000000, 0.762391440000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.865481810000000, 0.359599090000000, 0.929058110000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.494117290000000, 0.134518190000000, 0.929058110000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.640400910000000, 0.505882710000000, 0.929058110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.801184860000000, 0.827450630000000, 0.904275230000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.026265760000000, 0.198815140000000, 0.904275230000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.172549370000000, 0.973734240000000, 0.904275230000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 97 coordinates: [ 0.208840270000000, 0.167171800000000, 0.801416290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.958331530000000, 0.791159730000000, 0.801416290000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 99 coordinates: [ 0.832828200000000, 0.041668470000000, 0.801416290000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 100 coordinates: [ 0.791159730000000, 0.958331530000000, 0.698583710000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 101 coordinates: [ 0.167171800000000, 0.208840270000000, 0.698583710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.041668470000000, 0.832828200000000, 0.698583710000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 103 coordinates: [ 0.124493070000000, 0.499494870000000, 0.865250380000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 104 coordinates: [ 0.375001800000000, 0.875506930000000, 0.865250380000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 105 coordinates: [ 0.500505130000000, 0.624998200000000, 0.865250380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.542173600000000, 0.708335140000000, 0.968082960000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 107 coordinates: [ 0.166161540000000, 0.457826400000000, 0.968082960000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 108 coordinates: [ 0.291664860000000, 0.833838460000000, 0.968082960000000 ] mass: 15.999400 reduced_to: 60displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0081437700000000, 0.0000001100000000, 0.0000009100000000 ] - [ 0.0001434300000000, 0.0001379800000000, 0.0000010000000000 ] - [ 0.0000066900000000, -0.0000002100000000, 0.0000007000000000 ] - [ -0.0000008400000000, -0.0000002000000000, -0.0000000300000000 ] - [ 0.0000069300000000, 0.0000000800000000, -0.0000006600000000 ] - [ 0.0001436500000000, 0.0001398400000000, -0.0000009800000000 ] - [ 0.0008268300000000, -0.0010827500000000, -0.0003595800000000 ] - [ 0.0000283700000000, -0.0000109200000000, 0.0003635800000000 ] - [ -0.0059367400000000, 0.0000367900000000, 0.0003394000000000 ] - [ 0.0054245700000000, -0.0005761800000000, -0.0003542600000000 ] - [ 0.0000024700000000, 0.0000005800000000, -0.0003592300000000 ] - [ -0.0000521900000000, -0.0000189000000000, 0.0003636100000000 ] - [ -0.0000001300000000, 0.0000000900000000, 0.0003595900000000 ] - [ -0.0000537900000000, -0.0000198500000000, -0.0003636000000000 ] - [ -0.0059441600000000, 0.0000422400000000, -0.0003398300000000 ] - [ 0.0054236500000000, -0.0005234100000000, 0.0003540000000000 ] - [ 0.0008285900000000, -0.0010930500000000, 0.0003598200000000 ] - [ 0.0000248000000000, -0.0000104300000000, -0.0003632700000000 ] - [ 0.0063729800000000, -0.0000468400000000, -0.0044606600000000 ] - [ 0.0004586900000000, 0.0040560500000000, 0.0029897200000000 ] - [ -0.0001513100000000, -0.0030952600000000, 0.0015348500000000 ] - [ -0.0000189600000000, -0.0000608200000000, -0.0001184900000000 ] - [ 0.0002092300000000, 0.0000201500000000, 0.0002141500000000 ] - [ 0.0000218200000000, 0.0001758200000000, -0.0000985600000000 ] - [ 0.0000013400000000, 0.0000052300000000, 0.0000012300000000 ] - [ -0.0000011800000000, -0.0000004300000000, 0.0000004500000000 ] - [ 0.0000019100000000, -0.0000016200000000, -0.0000029300000000 ] - [ -0.0000016100000000, 0.0000013200000000, 0.0000010100000000 ] - [ -0.0000015900000000, -0.0000022800000000, 0.0000015900000000 ] - [ 0.0000041800000000, 0.0000020600000000, -0.0000026300000000 ] - [ -0.0000174200000000, -0.0000624600000000, -0.0001158600000000 ] - [ 0.0002074300000000, 0.0000233500000000, 0.0002156300000000 ] - [ 0.0000234300000000, 0.0001762900000000, -0.0000961300000000 ] - [ 0.0063717800000000, -0.0000533700000000, -0.0045462900000000 ] - [ 0.0004909600000000, 0.0040586100000000, 0.0029555200000000 ] - [ -0.0001159200000000, -0.0031122000000000, 0.0015268700000000 ] - [ -0.0008667700000000, 0.0007513500000000, 0.0002516200000000 ] - [ -0.0019292700000000, -0.0012514200000000, 0.0002755500000000 ] - [ 0.0004126600000000, -0.0013651200000000, 0.0006518700000000 ] - [ 0.0020064200000000, 0.0007861800000000, -0.0005273800000000 ] - [ 0.0016892800000000, -0.0005916000000000, -0.0004285600000000 ] - [ 0.0027642300000000, -0.0002062800000000, -0.0001680900000000 ] - [ 0.0000490000000000, -0.0000367700000000, -0.0003697700000000 ] - [ -0.0000345500000000, -0.0000174100000000, -0.0003852400000000 ] - [ -0.0000656600000000, 0.0000854000000000, -0.0004133200000000 ] - [ -0.0001304300000000, -0.0000322300000000, 0.0003869400000000 ] - [ -0.0000764400000000, 0.0000170800000000, 0.0003627800000000 ] - [ 0.0000391700000000, 0.0000830500000000, 0.0004161400000000 ] - [ -0.0000903600000000, 0.0007867700000000, -0.0006393100000000 ] - [ -0.0011227500000000, 0.0009249600000000, 0.0012734300000000 ] - [ -0.0007902400000000, -0.0003750500000000, -0.0012021100000000 ] - [ -0.0024710800000000, -0.0018978700000000, -0.0000737600000000 ] - [ 0.0004067100000000, 0.0010756500000000, 0.0003523800000000 ] - [ -0.0038557000000000, 0.0018121800000000, 0.0002702900000000 ] - [ 0.0003482500000000, -0.0001914600000000, 0.0002699600000000 ] - [ 0.0001704400000000, -0.0000013300000000, 0.0002306700000000 ] - [ 0.0002027200000000, 0.0001017300000000, 0.0000638200000000 ] - [ 0.0000522300000000, -0.0001306800000000, -0.0002641900000000 ] - [ -0.0001031800000000, 0.0000333500000000, -0.0001165600000000 ] - [ 0.0000861900000000, 0.0000816100000000, -0.0001780300000000 ] - [ -0.0000665500000000, 0.0000128800000000, 0.0003983600000000 ] - [ 0.0000482500000000, 0.0000518100000000, 0.0003955800000000 ] - [ 0.0000299800000000, -0.0000670200000000, 0.0003976900000000 ] - [ 0.0000263500000000, 0.0000676100000000, -0.0003975100000000 ] - [ 0.0000436700000000, -0.0000552500000000, -0.0003964800000000 ] - [ -0.0000744700000000, -0.0000112000000000, -0.0003986300000000 ] - [ 0.0000691100000000, -0.0000111300000000, -0.0003949500000000 ] - [ -0.0000425200000000, -0.0000545500000000, -0.0003983200000000 ] - [ -0.0000223200000000, 0.0000700400000000, -0.0003980000000000 ] - [ -0.0000258400000000, -0.0000667800000000, 0.0003974000000000 ] - [ -0.0000454100000000, 0.0000562000000000, 0.0003972700000000 ] - [ 0.0000731800000000, 0.0000101800000000, 0.0003969900000000 ] - [ -0.0000843700000000, 0.0000892300000000, -0.0001866800000000 ] - [ 0.0001201300000000, 0.0000269800000000, -0.0001875800000000 ] - [ -0.0000368000000000, -0.0001174400000000, -0.0001882200000000 ] - [ -0.0000241000000000, 0.0001162000000000, 0.0001858400000000 ] - [ 0.0001080000000000, -0.0000380500000000, 0.0001870100000000 ] - [ -0.0000879300000000, -0.0000781900000000, 0.0001865600000000 ] - [ 0.0000828600000000, -0.0000903400000000, 0.0001879000000000 ] - [ -0.0001205100000000, -0.0000277900000000, 0.0001875000000000 ] - [ 0.0000372300000000, 0.0001170400000000, 0.0001879600000000 ] - [ 0.0000219300000000, -0.0001139800000000, -0.0001871300000000 ] - [ -0.0001139800000000, 0.0000378300000000, -0.0001857500000000 ] - [ 0.0000876300000000, 0.0000751100000000, -0.0001862300000000 ] - [ -0.0000723800000000, -0.0000074700000000, 0.0004072800000000 ] - [ 0.0000533100000000, 0.0000755900000000, 0.0003928300000000 ] - [ -0.0000261900000000, -0.0000408200000000, 0.0003663700000000 ] - [ -0.0000951000000000, 0.0000890100000000, -0.0003899200000000 ] - [ 0.0000090200000000, -0.0000719000000000, -0.0004131100000000 ] - [ -0.0000892800000000, 0.0000547500000000, -0.0003623200000000 ] - [ -0.0007386000000000, 0.0007238300000000, -0.0005331300000000 ] - [ -0.0020206700000000, -0.0013676100000000, -0.0005076800000000 ] - [ 0.0003551400000000, -0.0012371000000000, -0.0001368600000000 ] - [ 0.0019433900000000, 0.0006255900000000, 0.0002374800000000 ] - [ 0.0015986400000000, -0.0004737600000000, 0.0003544300000000 ] - [ 0.0030007400000000, -0.0001939300000000, 0.0005320500000000 ] - [ 0.0001802600000000, -0.0000140100000000, -0.0001055200000000 ] - [ 0.0004106200000000, 0.0000531600000000, -0.0001455200000000 ] - [ 0.0001294500000000, -0.0001326500000000, -0.0003127100000000 ] - [ -0.0000171900000000, 0.0001045300000000, 0.0001087000000000 ] - [ 0.0001333100000000, -0.0000268500000000, 0.0002550100000000 ] - [ -0.0000819500000000, -0.0000953700000000, 0.0001942700000000 ] - [ 0.0000840400000000, 0.0006406700000000, -0.0002686900000000 ] - [ -0.0013398800000000, 0.0008532300000000, 0.0016593400000000 ] - [ -0.0007498400000000, -0.0001490700000000, -0.0008238700000000 ] - [ -0.0024037800000000, -0.0021196600000000, -0.0004364000000000 ] - [ 0.0001642800000000, 0.0011528200000000, -0.0000178500000000 ] - [ -0.0037059600000000, 0.0020101000000000, -0.0000945400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0446892900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000187200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007260800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007802500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007253400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000226100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008351500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034057800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0162840600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0118214700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027929400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036463700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035136500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029187700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0153603700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0110841300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015754700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026788300000000 ] - [ -0.0091509500000000, 0.0008184100000000, -0.0040296300000000 ] - [ 0.0052842400000000, 0.0075157500000000, -0.0040296300000000 ] - [ 0.0038667200000000, -0.0083341600000000, -0.0040296300000000 ] - [ -0.0003580500000000, 0.0008509600000000, 0.0027924900000000 ] - [ 0.0009159700000000, -0.0001154000000000, 0.0027924900000000 ] - [ -0.0005579300000000, -0.0007355600000000, 0.0027924900000000 ] - [ 0.0004517900000000, 0.0002877800000000, 0.0022086500000000 ] - [ 0.0000233300000000, -0.0005351500000000, 0.0022086500000000 ] - [ -0.0004751200000000, 0.0002473700000000, 0.0022086500000000 ] - [ 0.0004525700000000, 0.0002843600000000, 0.0022090900000000 ] - [ 0.0000199800000000, -0.0005341100000000, 0.0022090900000000 ] - [ -0.0004725500000000, 0.0002497600000000, 0.0022090900000000 ] - [ -0.0003507900000000, 0.0008445700000000, 0.0027891500000000 ] - [ 0.0009068100000000, -0.0001185000000000, 0.0027891500000000 ] - [ -0.0005560300000000, -0.0007260800000000, 0.0027891500000000 ] - [ -0.0091231700000000, 0.0008100900000000, -0.0040071900000000 ] - [ 0.0052631400000000, 0.0074958500000000, -0.0040071900000000 ] - [ 0.0038600300000000, -0.0083059400000000, -0.0040071900000000 ] - [ -0.0032856800000000, 0.0007899200000000, 0.0032598700000000 ] - [ 0.0023269300000000, 0.0024505200000000, 0.0032598700000000 ] - [ 0.0009587500000000, -0.0032404400000000, 0.0032598700000000 ] - [ -0.0011353000000000, -0.0015470500000000, 0.0033194900000000 ] - [ -0.0007721400000000, 0.0017567200000000, 0.0033194900000000 ] - [ 0.0019074300000000, -0.0002096700000000, 0.0033194900000000 ] - [ 0.0009051100000000, 0.0001792500000000, -0.0014009000000000 ] - [ -0.0002973200000000, -0.0008734700000000, -0.0014009000000000 ] - [ -0.0006077900000000, 0.0006942200000000, -0.0014009000000000 ] - [ -0.0000885200000000, 0.0000477200000000, -0.0003059800000000 ] - [ 0.0000855800000000, 0.0000528000000000, -0.0003059800000000 ] - [ 0.0000029300000000, -0.0001005100000000, -0.0003059800000000 ] - [ -0.0004772900000000, 0.0014484900000000, 0.0000907300000000 ] - [ 0.0014930800000000, -0.0003109000000000, 0.0000907300000000 ] - [ -0.0010157900000000, -0.0011376000000000, 0.0000907300000000 ] - [ -0.0033266000000000, -0.0009580500000000, 0.0045078900000000 ] - [ 0.0008336100000000, 0.0033599500000000, 0.0045078900000000 ] - [ 0.0024930000000000, -0.0024019000000000, 0.0045078900000000 ] - [ 0.0010187700000000, 0.0013555700000000, -0.0020933300000000 ] - [ 0.0006645700000000, -0.0015600600000000, -0.0020933300000000 ] - [ -0.0016833400000000, 0.0002044900000000, -0.0020933300000000 ] - [ 0.0006387400000000, -0.0001317300000000, -0.0016104000000000 ] - [ -0.0004334500000000, -0.0004873000000000, -0.0016104000000000 ] - [ -0.0002052900000000, 0.0006190300000000, -0.0016104000000000 ] - [ 0.0006339700000000, 0.0000555300000000, -0.0006177800000000 ] - [ -0.0002689000000000, -0.0005768000000000, -0.0006177800000000 ] - [ -0.0003650700000000, 0.0005212700000000, -0.0006177800000000 ] - [ 0.0004000000000000, 0.0006430200000000, -0.0013880900000000 ] - [ 0.0003568800000000, -0.0006679200000000, -0.0013880900000000 ] - [ -0.0007568700000000, 0.0000248900000000, -0.0013880900000000 ] - [ 0.0007746700000000, 0.0000318300000000, -0.0014123100000000 ] - [ -0.0003597700000000, -0.0006868000000000, -0.0014123100000000 ] - [ -0.0004149100000000, 0.0006549700000000, -0.0014123100000000 ] - [ 0.0003456800000000, 0.0005069100000000, -0.0005938900000000 ] - [ 0.0002661600000000, -0.0005528300000000, -0.0005938900000000 ] - [ -0.0006118400000000, 0.0000459100000000, -0.0005938900000000 ] - [ 0.0003169200000000, 0.0006813500000000, -0.0014813200000000 ] - [ 0.0004316000000000, -0.0006151400000000, -0.0014813200000000 ] - [ -0.0007485200000000, -0.0000662100000000, -0.0014813200000000 ] - [ 0.0006772100000000, 0.0001688700000000, -0.0010924400000000 ] - [ -0.0001923600000000, -0.0006709100000000, -0.0010924400000000 ] - [ -0.0004848500000000, 0.0005020500000000, -0.0010924400000000 ] - [ 0.0004854400000000, 0.0005021400000000, -0.0011069900000000 ] - [ 0.0001921400000000, -0.0006714700000000, -0.0011069900000000 ] - [ -0.0006775800000000, 0.0001693300000000, -0.0011069900000000 ] - [ 0.0007208700000000, -0.0000610600000000, -0.0014644900000000 ] - [ -0.0004133200000000, -0.0005937600000000, -0.0014644900000000 ] - [ -0.0003075500000000, 0.0006548300000000, -0.0014644900000000 ] - [ 0.0007771700000000, 0.0002066600000000, -0.0006228200000000 ] - [ -0.0002096100000000, -0.0007763800000000, -0.0006228200000000 ] - [ -0.0005675600000000, 0.0005697200000000, -0.0006228200000000 ] - [ -0.0000469400000000, 0.0001748800000000, -0.0010857100000000 ] - [ 0.0001749200000000, -0.0000467800000000, -0.0010857100000000 ] - [ -0.0001279800000000, -0.0001280900000000, -0.0010857100000000 ] - [ -0.0031337300000000, 0.0007644900000000, 0.0024558500000000 ] - [ 0.0022289400000000, 0.0023316500000000, 0.0024558500000000 ] - [ 0.0009048000000000, -0.0030961400000000, 0.0024558500000000 ] - [ -0.0012587200000000, -0.0017823200000000, 0.0039079100000000 ] - [ -0.0009141700000000, 0.0019812400000000, 0.0039079100000000 ] - [ 0.0021728900000000, -0.0001989200000000, 0.0039079100000000 ] - [ 0.0008443900000000, 0.0015245200000000, -0.0024598000000000 ] - [ 0.0008980800000000, -0.0014935200000000, -0.0024598000000000 ] - [ -0.0017424700000000, -0.0000310000000000, -0.0024598000000000 ] - [ 0.0005725000000000, 0.0001038700000000, -0.0012371800000000 ] - [ -0.0001963000000000, -0.0005477300000000, -0.0012371800000000 ] - [ -0.0003762000000000, 0.0004438600000000, -0.0012371800000000 ] - [ -0.0002977400000000, 0.0012984700000000, 0.0004557100000000 ] - [ 0.0012733800000000, -0.0003913900000000, 0.0004557100000000 ] - [ -0.0009756400000000, -0.0009070800000000, 0.0004557100000000 ] - [ -0.0032535200000000, -0.0011971900000000, 0.0041169100000000 ] - [ 0.0005899700000000, 0.0034162300000000, 0.0041169100000000 ] - [ 0.0026635600000000, -0.0022190400000000, 0.0041169100000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008242500000000, 0.0010858800000000, -0.0000027100000000 ] - [ 0.0054240900000000, -0.0005308700000000, -0.0000019700000000 ] - [ -0.0059466200000000, -0.0000378700000000, -0.0000201900000000 ] - [ 0.0000270200000000, -0.0000107200000000, -0.0000003100000000 ] - [ 0.0000014300000000, -0.0000002200000000, -0.0000008100000000 ] - [ -0.0000524100000000, -0.0000191800000000, 0.0000006600000000 ] - [ -0.2291374700000000, -0.0002429600000000, -0.0003101800000000 ] - [ 0.0056572600000000, 0.0111929700000000, 0.0003746600000000 ] - [ 0.0169890900000000, -0.0000775800000000, 0.0003431400000000 ] - [ 0.0102079100000000, -0.0081208900000000, -0.0003669900000000 ] - [ 0.0001613200000000, -0.0000509800000000, -0.0003598900000000 ] - [ 0.0000045700000000, 0.0000024700000000, 0.0003624000000000 ] - [ -0.0003345700000000, -0.0000001900000000, 0.0003577600000000 ] - [ 0.0102101600000000, -0.0081686000000000, -0.0003582700000000 ] - [ 0.0001595400000000, 0.0000525300000000, -0.0003652900000000 ] - [ -0.0153353900000000, -0.0045292900000000, 0.0003605200000000 ] - [ 0.0000531900000000, -0.0000014000000000, 0.0003625200000000 ] - [ -0.0000128100000000, -0.0000019400000000, -0.0003640200000000 ] - [ 0.0084949200000000, -0.0148291900000000, -0.0218167900000000 ] - [ 0.0464531500000000, 0.0123387100000000, 0.0622740600000000 ] - [ 0.0039742000000000, 0.0316958800000000, -0.0406658300000000 ] - [ 0.0734969700000000, -0.0085802200000000, 0.0208812500000000 ] - [ 0.0237029800000000, 0.0373957600000000, -0.0128102100000000 ] - [ 0.0087516300000000, -0.0286698500000000, -0.0079057000000000 ] - [ 0.0005053400000000, 0.0001946400000000, -0.0004498800000000 ] - [ -0.0008158500000000, 0.0007040600000000, 0.0004254800000000 ] - [ -0.0005968900000000, -0.0006908000000000, 0.0000263100000000 ] - [ -0.0000058000000000, -0.0000062900000000, -0.0000150500000000 ] - [ 0.0000144300000000, -0.0000021300000000, 0.0000222500000000 ] - [ 0.0000037300000000, 0.0000155300000000, -0.0000095100000000 ] - [ 0.0000003400000000, -0.0000010000000000, -0.0000083400000000 ] - [ -0.0000110800000000, -0.0000019400000000, -0.0000107000000000 ] - [ -0.0000000500000000, -0.0000044000000000, 0.0000173500000000 ] - [ -0.0002156500000000, 0.0009827300000000, -0.0000391500000000 ] - [ -0.0003524600000000, -0.0003535000000000, 0.0003098600000000 ] - [ 0.0008657100000000, 0.0001984500000000, -0.0002756900000000 ] - [ -0.0107620300000000, -0.0048466000000000, 0.0097135500000000 ] - [ 0.0000841600000000, 0.0072621700000000, 0.0050096700000000 ] - [ -0.0157687700000000, 0.0104074300000000, -0.0135260300000000 ] - [ -0.0172057800000000, -0.0148263000000000, -0.0027417200000000 ] - [ 0.0032954900000000, -0.0152903400000000, 0.0012840600000000 ] - [ -0.0067231900000000, 0.0026551000000000, 0.0002848300000000 ] - [ -0.0067155300000000, 0.0028686600000000, 0.0032359300000000 ] - [ -0.0166724100000000, -0.0127516300000000, -0.0087203300000000 ] - [ 0.0017750100000000, -0.0134138800000000, 0.0042968700000000 ] - [ 0.0184001400000000, 0.0087778700000000, -0.0135433100000000 ] - [ 0.0146410300000000, -0.0077143900000000, -0.0095242000000000 ] - [ 0.0325644900000000, -0.0028719700000000, 0.0258089900000000 ] - [ 0.0283638200000000, 0.0133584000000000, -0.0097454400000000 ] - [ 0.0144258800000000, -0.0105882000000000, -0.0047675700000000 ] - [ 0.0402274300000000, -0.0106157800000000, 0.0124643300000000 ] - [ 0.0069770700000000, -0.0026774500000000, -0.0214806500000000 ] - [ 0.0056491100000000, 0.0024296000000000, 0.0145283900000000 ] - [ 0.0016449600000000, -0.0015395100000000, 0.0075050500000000 ] - [ -0.0004096000000000, 0.0089927200000000, -0.0037436500000000 ] - [ -0.0191290800000000, 0.0105881700000000, 0.0090228600000000 ] - [ -0.0110569300000000, -0.0060821000000000, -0.0047710900000000 ] - [ -0.0100646400000000, -0.0038201800000000, 0.0077145700000000 ] - [ 0.0000414000000000, 0.0075151900000000, 0.0051090100000000 ] - [ -0.0145421100000000, 0.0108475200000000, -0.0133815700000000 ] - [ -0.0005237700000000, 0.0006448200000000, 0.0003075900000000 ] - [ -0.0007249400000000, 0.0003695200000000, 0.0003749700000000 ] - [ -0.0003094000000000, 0.0001308000000000, 0.0005105000000000 ] - [ 0.0002572700000000, 0.0000256700000000, -0.0005232700000000 ] - [ 0.0002401100000000, 0.0000009600000000, -0.0004896300000000 ] - [ 0.0000521000000000, -0.0000316000000000, -0.0001773600000000 ] - [ 0.0000661400000000, -0.0000138000000000, -0.0003951600000000 ] - [ -0.0000440400000000, -0.0000503000000000, -0.0003945400000000 ] - [ -0.0000303900000000, 0.0000718600000000, -0.0004003200000000 ] - [ -0.0000397500000000, -0.0000644800000000, 0.0003953100000000 ] - [ -0.0000545400000000, 0.0000517700000000, 0.0003957200000000 ] - [ 0.0000685100000000, 0.0000132300000000, 0.0004012900000000 ] - [ -0.0000514500000000, 0.0001191800000000, -0.0001044200000000 ] - [ 0.0000393400000000, 0.0001115700000000, 0.0000301500000000 ] - [ -0.0001066400000000, -0.0001585800000000, -0.0004877500000000 ] - [ -0.0003633300000000, -0.0009766400000000, -0.0001396600000000 ] - [ 0.0001256900000000, -0.0003305900000000, 0.0002108200000000 ] - [ -0.0009430500000000, -0.0004596900000000, 0.0004830500000000 ] - [ 0.0001022600000000, -0.0000936900000000, 0.0001933200000000 ] - [ -0.0001000600000000, -0.0000295300000000, 0.0001918400000000 ] - [ 0.0000567900000000, 0.0001153500000000, 0.0001797100000000 ] - [ 0.0000249700000000, -0.0001161400000000, -0.0001934400000000 ] - [ -0.0001093000000000, 0.0000384100000000, -0.0001809700000000 ] - [ 0.0000894500000000, 0.0000752900000000, -0.0001834200000000 ] - [ -0.0000559300000000, 0.0000154600000000, 0.0003844300000000 ] - [ 0.0000467100000000, 0.0000494400000000, 0.0003913600000000 ] - [ 0.0000232800000000, -0.0000639000000000, 0.0003913000000000 ] - [ 0.0000166100000000, 0.0000632400000000, -0.0003881900000000 ] - [ 0.0000394600000000, -0.0000450200000000, -0.0003914100000000 ] - [ -0.0000670500000000, -0.0000141400000000, -0.0003862700000000 ] - [ 0.0003662000000000, 0.0000701300000000, -0.0001078500000000 ] - [ 0.0009435000000000, -0.0003666500000000, -0.0007054400000000 ] - [ 0.0009480000000000, 0.0005606400000000, -0.0003819900000000 ] - [ 0.0000120000000000, -0.0000049900000000, 0.0004738400000000 ] - [ -0.0002445900000000, 0.0001162400000000, 0.0004449200000000 ] - [ -0.0000116500000000, -0.0001311800000000, 0.0002748700000000 ] - [ -0.0001002300000000, 0.0000815400000000, -0.0001941300000000 ] - [ 0.0001126000000000, 0.0000223900000000, -0.0001812100000000 ] - [ -0.0000434900000000, -0.0001158300000000, -0.0001816200000000 ] - [ -0.0000360700000000, 0.0001181300000000, 0.0001909000000000 ] - [ 0.0001161100000000, -0.0000324700000000, 0.0001788600000000 ] - [ -0.0000834400000000, -0.0000902000000000, 0.0001900500000000 ] - [ 0.0000141400000000, -0.0001126300000000, 0.0001464700000000 ] - [ -0.0001189200000000, -0.0001640200000000, 0.0002374000000000 ] - [ 0.0000580700000000, 0.0000918100000000, 0.0001752100000000 ] - [ -0.0004153700000000, 0.0004716200000000, -0.0001815000000000 ] - [ -0.0010696900000000, 0.0003374200000000, -0.0002469900000000 ] - [ -0.0003782700000000, 0.0001074800000000, -0.0001305900000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008304200000000, -0.0010900700000000, -0.0000027200000000 ] - [ -0.0054239600000000, 0.0005686300000000, -0.0000017600000000 ] - [ 0.0059343100000000, 0.0000410100000000, -0.0000204100000000 ] - [ -0.0000270300000000, 0.0000106800000000, -0.0000003900000000 ] - [ -0.0000011900000000, 0.0000004500000000, -0.0000008500000000 ] - [ 0.0000527300000000, 0.0000195200000000, 0.0000006300000000 ] - [ 0.2291540400000000, -0.0002387000000000, -0.0002475100000000 ] - [ -0.0056356200000000, -0.0111324700000000, 0.0003741900000000 ] - [ -0.0170300500000000, -0.0000770300000000, 0.0003440300000000 ] - [ -0.0102029600000000, 0.0081710000000000, -0.0003668400000000 ] - [ -0.0001586200000000, 0.0000524000000000, -0.0003596000000000 ] - [ -0.0000029300000000, -0.0000015800000000, 0.0003619900000000 ] - [ 0.0003319700000000, -0.0000002300000000, 0.0003573000000000 ] - [ -0.0102010300000000, 0.0081236000000000, -0.0003581500000000 ] - [ -0.0001602900000000, -0.0000508600000000, -0.0003651700000000 ] - [ 0.0153916900000000, 0.0045099500000000, 0.0003601000000000 ] - [ -0.0000510200000000, -0.0000014500000000, 0.0003620000000000 ] - [ 0.0000090200000000, 0.0000022600000000, -0.0003639300000000 ] - [ -0.0086601800000000, 0.0149496700000000, 0.0219836500000000 ] - [ -0.0467376700000000, -0.0123388800000000, -0.0627467700000000 ] - [ -0.0040371900000000, -0.0316007900000000, 0.0405506600000000 ] - [ -0.0731548400000000, 0.0085347900000000, -0.0205572400000000 ] - [ -0.0235961000000000, -0.0373939600000000, 0.0128612700000000 ] - [ -0.0086313000000000, 0.0285318300000000, 0.0078598000000000 ] - [ -0.0004977000000000, -0.0001934100000000, 0.0004541000000000 ] - [ 0.0008080400000000, -0.0007003100000000, -0.0004246000000000 ] - [ 0.0005937100000000, 0.0006880100000000, -0.0000280600000000 ] - [ 0.0000027800000000, 0.0000023800000000, 0.0000126700000000 ] - [ -0.0000150100000000, 0.0000004600000000, -0.0000231700000000 ] - [ -0.0000013700000000, -0.0000118600000000, 0.0000077300000000 ] - [ 0.0000039400000000, -0.0000032200000000, 0.0000074500000000 ] - [ 0.0000050700000000, 0.0000040900000000, 0.0000091500000000 ] - [ 0.0000027900000000, 0.0000083400000000, -0.0000187200000000 ] - [ 0.0002179600000000, -0.0009820000000000, 0.0000363700000000 ] - [ 0.0003526500000000, 0.0003486200000000, -0.0003135100000000 ] - [ -0.0008743700000000, -0.0001978400000000, 0.0002717700000000 ] - [ 0.0106195800000000, 0.0048536700000000, -0.0088997900000000 ] - [ 0.0000108300000000, -0.0072183000000000, -0.0042556200000000 ] - [ 0.0158267500000000, -0.0105638000000000, 0.0143528400000000 ] - [ 0.0172968900000000, 0.0149952100000000, 0.0019822300000000 ] - [ -0.0032076100000000, 0.0152228100000000, -0.0020761600000000 ] - [ 0.0066756900000000, -0.0026894100000000, -0.0010786500000000 ] - [ 0.0067895800000000, -0.0028887100000000, -0.0040006100000000 ] - [ 0.0165583400000000, 0.0126245000000000, 0.0078839400000000 ] - [ -0.0018197400000000, 0.0134781200000000, -0.0050705000000000 ] - [ -0.0186735600000000, -0.0095447400000000, 0.0150302700000000 ] - [ -0.0145877100000000, 0.0078708400000000, 0.0104250900000000 ] - [ -0.0299723600000000, 0.0025611500000000, -0.0227438000000000 ] - [ -0.0280217900000000, -0.0124100800000000, 0.0086476600000000 ] - [ -0.0143505200000000, 0.0105842900000000, 0.0043546800000000 ] - [ -0.0430291700000000, 0.0110092900000000, -0.0150795900000000 ] - [ -0.0070656200000000, 0.0029169200000000, 0.0219262800000000 ] - [ -0.0054129300000000, -0.0024851200000000, -0.0141660000000000 ] - [ -0.0018053600000000, 0.0013812200000000, -0.0072066900000000 ] - [ 0.0005752600000000, -0.0090915600000000, 0.0040758900000000 ] - [ 0.0188385900000000, -0.0105791500000000, -0.0086663500000000 ] - [ 0.0110887100000000, 0.0063190100000000, 0.0050980000000000 ] - [ 0.0101087000000000, 0.0035856200000000, -0.0080856000000000 ] - [ -0.0002848600000000, -0.0074011100000000, -0.0054465600000000 ] - [ 0.0147122000000000, -0.0106603200000000, 0.0129737200000000 ] - [ 0.0003862000000000, -0.0006179000000000, 0.0004861700000000 ] - [ 0.0008143700000000, -0.0002591800000000, 0.0004189800000000 ] - [ 0.0003663100000000, -0.0002703400000000, 0.0002876400000000 ] - [ -0.0002025700000000, 0.0001089800000000, -0.0002700600000000 ] - [ -0.0001506600000000, -0.0001142100000000, -0.0003025500000000 ] - [ -0.0002019100000000, 0.0000114300000000, -0.0006173100000000 ] - [ 0.0000699600000000, -0.0000102100000000, -0.0003972000000000 ] - [ -0.0000472600000000, -0.0000568000000000, -0.0003982100000000 ] - [ -0.0000215000000000, 0.0000648300000000, -0.0003941500000000 ] - [ -0.0000126900000000, -0.0000705100000000, 0.0003997000000000 ] - [ -0.0000348100000000, 0.0000600400000000, 0.0003981100000000 ] - [ 0.0000801700000000, 0.0000081100000000, 0.0003944400000000 ] - [ -0.0001161700000000, 0.0000592400000000, -0.0002685900000000 ] - [ 0.0002004200000000, -0.0000561700000000, -0.0004048900000000 ] - [ 0.0000340400000000, -0.0000764200000000, 0.0001112400000000 ] - [ 0.0003189600000000, 0.0012016000000000, 0.0005072800000000 ] - [ 0.0000956500000000, 0.0002524300000000, 0.0001611800000000 ] - [ 0.0007656500000000, 0.0003033500000000, -0.0001137900000000 ] - [ 0.0000637900000000, -0.0000869700000000, 0.0001825300000000 ] - [ -0.0001414200000000, -0.0000236400000000, 0.0001852600000000 ] - [ 0.0000187800000000, 0.0001186600000000, 0.0001977600000000 ] - [ 0.0000206800000000, -0.0001143200000000, -0.0001789800000000 ] - [ -0.0001126900000000, 0.0000380500000000, -0.0001910100000000 ] - [ 0.0000867000000000, 0.0000773800000000, -0.0001881300000000 ] - [ -0.0000663100000000, 0.0000134900000000, 0.0003925200000000 ] - [ 0.0000414500000000, 0.0000455600000000, 0.0003866700000000 ] - [ 0.0000173100000000, -0.0000630800000000, 0.0003878600000000 ] - [ 0.0000206200000000, 0.0000596000000000, -0.0003888100000000 ] - [ 0.0000465700000000, -0.0000463500000000, -0.0003843700000000 ] - [ -0.0000638900000000, -0.0000140900000000, -0.0003919700000000 ] - [ -0.0002206600000000, -0.0000884100000000, -0.0006899700000000 ] - [ -0.0010395800000000, 0.0002510600000000, -0.0000910600000000 ] - [ -0.0010093800000000, -0.0004184700000000, -0.0004138100000000 ] - [ -0.0000600000000000, -0.0001284400000000, 0.0003215000000000 ] - [ 0.0001571700000000, -0.0000092100000000, 0.0003497000000000 ] - [ 0.0001557000000000, 0.0001547900000000, 0.0005223200000000 ] - [ -0.0000701400000000, 0.0000925300000000, -0.0001762600000000 ] - [ 0.0001250300000000, 0.0000358000000000, -0.0001903800000000 ] - [ -0.0000251700000000, -0.0001184300000000, -0.0001904100000000 ] - [ -0.0000339200000000, 0.0001172900000000, 0.0001835300000000 ] - [ 0.0001205000000000, -0.0000270800000000, 0.0001938600000000 ] - [ -0.0000845500000000, -0.0000867300000000, 0.0001831000000000 ] - [ 0.0001642100000000, -0.0000411800000000, 0.0002267600000000 ] - [ -0.0001031700000000, 0.0000881300000000, 0.0001358100000000 ] - [ -0.0000144600000000, 0.0001369200000000, 0.0001972200000000 ] - [ 0.0004883000000000, -0.0007102400000000, -0.0001905800000000 ] - [ 0.0008339200000000, -0.0002857300000000, -0.0001240500000000 ] - [ 0.0005407000000000, 0.0000714600000000, -0.0002446600000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0012085600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0114528700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0159161800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030426900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031529300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032842900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2804508900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045825000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0568258900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0091984600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0122138300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0132519500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0143670400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0091698200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0122115300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0197034300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0132512900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0125901800000000 ] - [ -0.0290395300000000, 0.0262522900000000, 0.0287337600000000 ] - [ 0.0372549100000000, 0.0120228200000000, 0.0287337600000000 ] - [ -0.0082153800000000, -0.0382751100000000, 0.0287337600000000 ] - [ 0.0497441500000000, -0.0088933200000000, -0.0085329000000000 ] - [ -0.0325739100000000, -0.0386330400000000, -0.0085329000000000 ] - [ -0.0171702400000000, 0.0475263600000000, -0.0085329000000000 ] - [ 0.0001026000000000, 0.0013188500000000, 0.0079963800000000 ] - [ 0.0010908600000000, -0.0007482800000000, 0.0079963800000000 ] - [ -0.0011934600000000, -0.0005705800000000, 0.0079963800000000 ] - [ 0.0016545700000000, 0.0011248000000000, 0.0091573200000000 ] - [ 0.0001468200000000, -0.0019953000000000, 0.0091573200000000 ] - [ -0.0018013900000000, 0.0008705000000000, 0.0091573200000000 ] - [ 0.0017972900000000, 0.0009949800000000, 0.0090325600000000 ] - [ -0.0000369600000000, -0.0020539900000000, 0.0090325600000000 ] - [ -0.0017603300000000, 0.0010590100000000, 0.0090325600000000 ] - [ 0.0023899900000000, 0.0022868700000000, 0.0087481700000000 ] - [ 0.0007854900000000, -0.0032132200000000, 0.0087481700000000 ] - [ -0.0031754800000000, 0.0009263500000000, 0.0087481700000000 ] - [ 0.0064343400000000, 0.0051253200000000, -0.0043047700000000 ] - [ 0.0012214800000000, -0.0081349600000000, -0.0043047700000000 ] - [ -0.0076558200000000, 0.0030096400000000, -0.0043047700000000 ] - [ -0.0143260700000000, -0.0148440200000000, 0.0067483300000000 ] - [ -0.0056922700000000, 0.0198287500000000, 0.0067483300000000 ] - [ 0.0200183300000000, -0.0049847300000000, 0.0067483300000000 ] - [ 0.0080112900000000, -0.0062116100000000, 0.0008054500000000 ] - [ -0.0093850500000000, -0.0038321700000000, 0.0008054500000000 ] - [ 0.0013737700000000, 0.0100437800000000, 0.0008054500000000 ] - [ -0.0124447100000000, -0.0170276700000000, 0.0370398100000000 ] - [ -0.0085240400000000, 0.0192912700000000, 0.0370398100000000 ] - [ 0.0209687500000000, -0.0022636000000000, 0.0370398100000000 ] - [ -0.0212855900000000, -0.0189469300000000, 0.0327435900000000 ] - [ -0.0057657300000000, 0.0279073300000000, 0.0327435900000000 ] - [ 0.0270513200000000, -0.0089603900000000, 0.0327435900000000 ] - [ -0.0018252100000000, -0.0016285400000000, -0.0083659800000000 ] - [ -0.0004977600000000, 0.0023949500000000, -0.0083659800000000 ] - [ 0.0023229600000000, -0.0007664000000000, -0.0083659800000000 ] - [ -0.0036347900000000, -0.0201163600000000, 0.0225321500000000 ] - [ -0.0156038900000000, 0.0132060000000000, 0.0225321500000000 ] - [ 0.0192386800000000, 0.0069103600000000, 0.0225321500000000 ] - [ 0.0068934700000000, 0.0051046100000000, -0.0023432000000000 ] - [ 0.0009739900000000, -0.0085222200000000, -0.0023432000000000 ] - [ -0.0078674600000000, 0.0034176100000000, -0.0023432000000000 ] - [ 0.0022319100000000, 0.0003098200000000, -0.0030562900000000 ] - [ -0.0008476500000000, -0.0020878000000000, -0.0030562900000000 ] - [ -0.0013842700000000, 0.0017779800000000, -0.0030562900000000 ] - [ 0.0008493900000000, 0.0014955500000000, -0.0048731800000000 ] - [ 0.0008704900000000, -0.0014833700000000, -0.0048731800000000 ] - [ -0.0017198800000000, -0.0000121800000000, -0.0048731800000000 ] - [ 0.0028603900000000, 0.0001730600000000, -0.0044675000000000 ] - [ -0.0012803200000000, -0.0025637000000000, -0.0044675000000000 ] - [ -0.0015800700000000, 0.0023906400000000, -0.0044675000000000 ] - [ 0.0014199200000000, 0.0021705600000000, -0.0036184500000000 ] - [ 0.0011698000000000, -0.0023149700000000, -0.0036184500000000 ] - [ -0.0025897200000000, 0.0001444100000000, -0.0036184500000000 ] - [ 0.0014250800000000, 0.0026611600000000, -0.0051935500000000 ] - [ 0.0015921000000000, -0.0025647400000000, -0.0051935500000000 ] - [ -0.0030171800000000, -0.0000964300000000, -0.0051935500000000 ] - [ 0.0011900700000000, -0.0002369600000000, -0.0035954300000000 ] - [ -0.0008002500000000, -0.0009121400000000, -0.0035954300000000 ] - [ -0.0003898200000000, 0.0011491100000000, -0.0035954300000000 ] - [ 0.0017854200000000, 0.0024608600000000, -0.0052674100000000 ] - [ 0.0012384600000000, -0.0027766500000000, -0.0052674100000000 ] - [ -0.0030238800000000, 0.0003157900000000, -0.0052674100000000 ] - [ 0.0029113200000000, 0.0000690800000000, -0.0055058800000000 ] - [ -0.0013958300000000, -0.0025558200000000, -0.0055058800000000 ] - [ -0.0015154900000000, 0.0024867400000000, -0.0055058800000000 ] - [ 0.0026856100000000, 0.0001684400000000, -0.0036890300000000 ] - [ -0.0011969300000000, -0.0024100300000000, -0.0036890300000000 ] - [ -0.0014886800000000, 0.0022415900000000, -0.0036890300000000 ] - [ 0.0015498100000000, 0.0023824400000000, -0.0044529200000000 ] - [ 0.0012883500000000, -0.0025334000000000, -0.0044529200000000 ] - [ -0.0028381600000000, 0.0001509500000000, -0.0044529200000000 ] - [ 0.0038932200000000, 0.0002964600000000, -0.0051812100000000 ] - [ -0.0016898700000000, -0.0035198600000000, -0.0051812100000000 ] - [ -0.0022033500000000, 0.0032234000000000, -0.0051812100000000 ] - [ 0.0015112800000000, 0.0025577100000000, -0.0034609700000000 ] - [ 0.0014594000000000, -0.0025876600000000, -0.0034609700000000 ] - [ -0.0029706800000000, 0.0000299500000000, -0.0034609700000000 ] - [ 0.0014990100000000, 0.0024626800000000, -0.0054303600000000 ] - [ 0.0013832400000000, -0.0025295200000000, -0.0054303600000000 ] - [ -0.0028822500000000, 0.0000668400000000, -0.0054303600000000 ] - [ 0.0028732000000000, 0.0003112400000000, -0.0051007000000000 ] - [ -0.0011670600000000, -0.0026438800000000, -0.0051007000000000 ] - [ -0.0017061400000000, 0.0023326400000000, -0.0051007000000000 ] - [ 0.0019056700000000, 0.0023550900000000, -0.0050533600000000 ] - [ 0.0010867300000000, -0.0028279100000000, -0.0050533600000000 ] - [ -0.0029924100000000, 0.0004728100000000, -0.0050533600000000 ] - [ 0.0025013200000000, 0.0003278800000000, -0.0048494100000000 ] - [ -0.0009667100000000, -0.0023301500000000, -0.0048494100000000 ] - [ -0.0015346100000000, 0.0020022700000000, -0.0048494100000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0012012500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0114523300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0157281900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030419900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031525300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032814600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2792927500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038966100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0575255500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0098834400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0129290700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0125161000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0136279600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0099145200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0129312200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0190447000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0125148800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0133115000000000 ] - [ 0.0291318500000000, -0.0264157200000000, -0.0286862000000000 ] - [ -0.0374426100000000, -0.0120210600000000, -0.0286862000000000 ] - [ 0.0083107600000000, 0.0384367800000000, -0.0286862000000000 ] - [ -0.0495833000000000, 0.0088825400000000, 0.0084834200000000 ] - [ 0.0324841600000000, 0.0384991300000000, 0.0084834200000000 ] - [ 0.0170991500000000, -0.0473816700000000, 0.0084834200000000 ] - [ -0.0001182900000000, -0.0013143100000000, -0.0080017800000000 ] - [ -0.0010790900000000, 0.0007596000000000, -0.0080017800000000 ] - [ 0.0011973700000000, 0.0005547200000000, -0.0080017800000000 ] - [ -0.0016540300000000, -0.0011261700000000, -0.0091509200000000 ] - [ -0.0001482800000000, 0.0019955200000000, -0.0091509200000000 ] - [ 0.0018023100000000, -0.0008693500000000, -0.0091509200000000 ] - [ -0.0017942200000000, -0.0009975600000000, -0.0090279300000000 ] - [ 0.0000332000000000, 0.0020526300000000, -0.0090279300000000 ] - [ 0.0017610300000000, -0.0010550600000000, -0.0090279300000000 ] - [ -0.0023882800000000, -0.0022976600000000, -0.0087393800000000 ] - [ -0.0007956900000000, 0.0032171400000000, -0.0087393800000000 ] - [ 0.0031839700000000, -0.0009194800000000, -0.0087393800000000 ] - [ -0.0065640000000000, -0.0051066500000000, 0.0050583500000000 ] - [ -0.0011404900000000, 0.0082379100000000, 0.0050583500000000 ] - [ 0.0077044900000000, -0.0031312600000000, 0.0050583500000000 ] - [ 0.0143815000000000, 0.0149666300000000, -0.0075652200000000 ] - [ 0.0057707300000000, -0.0199380600000000, -0.0075652200000000 ] - [ -0.0201522300000000, 0.0049714300000000, -0.0075652200000000 ] - [ -0.0078998800000000, 0.0061815900000000, -0.0015619400000000 ] - [ 0.0093033600000000, 0.0037507000000000, -0.0015619400000000 ] - [ -0.0014034800000000, -0.0099322900000000, -0.0015619400000000 ] - [ 0.0115226100000000, 0.0157338300000000, -0.0353471700000000 ] - [ 0.0078646000000000, -0.0178457900000000, -0.0353471700000000 ] - [ -0.0193872000000000, 0.0021119500000000, -0.0353471700000000 ] - [ 0.0222524100000000, 0.0203734800000000, -0.0338852100000000 ] - [ 0.0065177500000000, -0.0294578900000000, -0.0338852100000000 ] - [ -0.0287701500000000, 0.0090844100000000, -0.0338852100000000 ] - [ 0.0017977500000000, 0.0018647200000000, 0.0087274600000000 ] - [ 0.0007160200000000, -0.0024892600000000, 0.0087274600000000 ] - [ -0.0025137700000000, 0.0006245400000000, 0.0087274600000000 ] - [ 0.0037988800000000, 0.0199315900000000, -0.0221569900000000 ] - [ 0.0153618200000000, -0.0132557200000000, -0.0221569900000000 ] - [ -0.0191607000000000, -0.0066758700000000, -0.0221569900000000 ] - [ -0.0068287800000000, -0.0053315500000000, 0.0019998400000000 ] - [ -0.0012028600000000, 0.0085796700000000, 0.0019998400000000 ] - [ 0.0080316500000000, -0.0032481300000000, 0.0019998400000000 ] - [ -0.0023770900000000, -0.0002847700000000, 0.0038559000000000 ] - [ 0.0009419200000000, 0.0022010100000000, 0.0038559000000000 ] - [ 0.0014351700000000, -0.0019162400000000, 0.0038559000000000 ] - [ -0.0008006200000000, -0.0013669700000000, 0.0040707500000000 ] - [ -0.0007835200000000, 0.0013768400000000, 0.0040707500000000 ] - [ 0.0015841400000000, -0.0000098700000000, 0.0040707500000000 ] - [ -0.0027175700000000, -0.0001963400000000, 0.0036699000000000 ] - [ 0.0011887500000000, 0.0024516500000000, 0.0036699000000000 ] - [ 0.0015288200000000, -0.0022553200000000, 0.0036699000000000 ] - [ -0.0014740700000000, -0.0023060700000000, 0.0044115300000000 ] - [ -0.0012600800000000, 0.0024296100000000, 0.0044115300000000 ] - [ 0.0027341500000000, -0.0001235400000000, 0.0044115300000000 ] - [ -0.0015935400000000, -0.0024790000000000, 0.0048186400000000 ] - [ -0.0013501100000000, 0.0026195500000000, 0.0048186400000000 ] - [ 0.0029436500000000, -0.0001405500000000, 0.0048186400000000 ] - [ -0.0012444700000000, 0.0004617900000000, 0.0039750800000000 ] - [ 0.0010221600000000, 0.0008468500000000, 0.0039750800000000 ] - [ 0.0002223200000000, -0.0013086400000000, 0.0039750800000000 ] - [ -0.0016156300000000, -0.0026365300000000, 0.0056356300000000 ] - [ -0.0014754900000000, 0.0027174400000000, 0.0056356300000000 ] - [ 0.0030911200000000, -0.0000809100000000, 0.0056356300000000 ] - [ -0.0028671300000000, -0.0002985800000000, 0.0051319700000000 ] - [ 0.0011749900000000, 0.0026323000000000, 0.0051319700000000 ] - [ 0.0016921400000000, -0.0023337200000000, 0.0051319700000000 ] - [ -0.0028108800000000, -0.0001400400000000, 0.0044654700000000 ] - [ 0.0012841600000000, 0.0025043100000000, 0.0044654700000000 ] - [ 0.0015267200000000, -0.0023642700000000, 0.0044654700000000 ] - [ -0.0015098500000000, -0.0022568300000000, 0.0036724600000000 ] - [ -0.0011995500000000, 0.0024359800000000, 0.0036724600000000 ] - [ 0.0027094000000000, -0.0001791500000000, 0.0036724600000000 ] - [ -0.0037541300000000, -0.0003186100000000, 0.0043870500000000 ] - [ 0.0016011400000000, 0.0034104700000000, 0.0043870500000000 ] - [ 0.0021529800000000, -0.0030918700000000, 0.0043870500000000 ] - [ -0.0015594500000000, -0.0026914300000000, 0.0042513500000000 ] - [ -0.0015511300000000, 0.0026962400000000, 0.0042513500000000 ] - [ 0.0031105700000000, -0.0000048000000000, 0.0042513500000000 ] - [ -0.0016684400000000, -0.0022872000000000, 0.0050569800000000 ] - [ -0.0011465600000000, 0.0025885200000000, 0.0050569800000000 ] - [ 0.0028150000000000, -0.0003013100000000, 0.0050569800000000 ] - [ -0.0029380800000000, -0.0000765400000000, 0.0054694700000000 ] - [ 0.0014027500000000, 0.0025827200000000, 0.0054694700000000 ] - [ 0.0015353200000000, -0.0025061800000000, 0.0054694700000000 ] - [ -0.0017282900000000, -0.0025058900000000, 0.0054200100000000 ] - [ -0.0013060200000000, 0.0027496900000000, 0.0054200100000000 ] - [ 0.0030343100000000, -0.0002437900000000, 0.0054200100000000 ] - [ -0.0024199700000000, -0.0005630500000000, 0.0044630700000000 ] - [ 0.0007223700000000, 0.0023772800000000, 0.0044630700000000 ] - [ 0.0016976000000000, -0.0018142300000000, 0.0044630700000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0064021400000000, -0.0006592600000000, -0.0091699900000000 ] - [ -0.0001296100000000, 0.0036992900000000, -0.0038536600000000 ] - [ -0.0000183300000000, -0.0001525800000000, -0.0003558600000000 ] - [ 0.0000030700000000, 0.0000013400000000, 0.0004725600000000 ] - [ -0.0000000300000000, 0.0000019600000000, 0.0004504500000000 ] - [ 0.0000229200000000, -0.0000852600000000, 0.0005571500000000 ] - [ 0.0085979000000000, -0.0342644100000000, -0.0293981400000000 ] - [ -0.0005939000000000, 0.0008285600000000, 0.0015557700000000 ] - [ 0.0734329700000000, -0.0087406400000000, 0.0500904700000000 ] - [ 0.0087060400000000, 0.0287414400000000, 0.0167632600000000 ] - [ -0.0000005100000000, 0.0000069200000000, 0.0014308300000000 ] - [ -0.0000005500000000, 0.0000012700000000, 0.0021185400000000 ] - [ -0.0000056200000000, -0.0000099900000000, 0.0020083900000000 ] - [ 0.0008710600000000, 0.0003541300000000, 0.0028114100000000 ] - [ 0.0005006100000000, 0.0000572400000000, -0.0002631400000000 ] - [ 0.0040454300000000, -0.0122443200000000, 0.0086091500000000 ] - [ -0.0002157000000000, 0.0004272400000000, 0.0027484000000000 ] - [ 0.0000006900000000, -0.0000081500000000, 0.0014340700000000 ] - [ -0.5971436700000000, 0.0012092600000000, -0.0053415200000000 ] - [ 0.0147542900000000, 0.0146282300000000, -0.0053547000000000 ] - [ 0.0097393700000000, -0.0175081300000000, -0.0037651400000000 ] - [ -0.0130988700000000, 0.0072298200000000, 0.0100888300000000 ] - [ 0.0100649200000000, 0.0060113400000000, 0.0037560400000000 ] - [ -0.0015673000000000, -0.0127426700000000, 0.0099795500000000 ] - [ 0.0004824300000000, 0.0003787400000000, 0.0012373800000000 ] - [ 0.0001908900000000, -0.0006204900000000, 0.0011903900000000 ] - [ -0.0007141500000000, 0.0001558400000000, 0.0011935300000000 ] - [ 0.0002472500000000, 0.0001184000000000, 0.0012397300000000 ] - [ -0.0000210800000000, -0.0002766500000000, 0.0012404800000000 ] - [ -0.0002265000000000, 0.0001582100000000, 0.0012387700000000 ] - [ 0.0004835500000000, -0.0000042200000000, 0.0011098400000000 ] - [ -0.0002759400000000, -0.0004111500000000, 0.0011066300000000 ] - [ -0.0002255700000000, 0.0003828100000000, 0.0010994000000000 ] - [ 0.0031368100000000, -0.0021368800000000, 0.0057824500000000 ] - [ -0.0029128600000000, -0.0014849100000000, 0.0025946400000000 ] - [ -0.0015710300000000, 0.0022610900000000, 0.0019500200000000 ] - [ -0.0087880500000000, -0.0003398600000000, 0.0041830900000000 ] - [ 0.0881230000000000, 0.0861305900000000, 0.0133965700000000 ] - [ 0.0011800800000000, -0.0094832600000000, 0.0038264300000000 ] - [ -0.0168914100000000, -0.0145178100000000, 0.0067211800000000 ] - [ -0.0126769800000000, 0.0169970800000000, 0.0054627800000000 ] - [ 0.2895865000000000, -0.0251637000000000, 0.0320387400000000 ] - [ 0.0022110500000000, 0.0017524200000000, -0.0019938400000000 ] - [ 0.0010966500000000, -0.0028484100000000, -0.0019586900000000 ] - [ -0.0021493300000000, -0.0002162600000000, -0.0007291000000000 ] - [ -0.0061560500000000, -0.0043678700000000, 0.0047808000000000 ] - [ -0.0028927000000000, 0.0102878600000000, 0.0041769300000000 ] - [ 0.0095086100000000, 0.0004860400000000, 0.0050977200000000 ] - [ 0.0019112900000000, 0.0090144200000000, -0.0029908100000000 ] - [ 0.1034830400000000, -0.0337270900000000, -0.0884627700000000 ] - [ -0.0081299200000000, 0.0004725700000000, -0.0018254900000000 ] - [ -0.0051942700000000, 0.0003640500000000, 0.0022198500000000 ] - [ -0.0004859200000000, 0.0057814500000000, 0.0030045000000000 ] - [ 0.0504379900000000, -0.0154626600000000, 0.0228598000000000 ] - [ 0.0030199700000000, 0.0114478700000000, -0.0138846400000000 ] - [ 0.0025923100000000, -0.0101621400000000, -0.0140985300000000 ] - [ -0.0141351600000000, 0.0007137800000000, -0.0104893500000000 ] - [ -0.0014882900000000, -0.0009806800000000, -0.0010373100000000 ] - [ -0.0006509500000000, 0.0010674900000000, -0.0034490000000000 ] - [ 0.0014313300000000, -0.0000495900000000, -0.0027621100000000 ] - [ 0.0005974400000000, 0.0000591300000000, -0.0004021100000000 ] - [ -0.0002831200000000, -0.0005265900000000, -0.0003541500000000 ] - [ -0.0004199500000000, 0.0004463100000000, -0.0003720400000000 ] - [ 0.0002643300000000, 0.0005016800000000, -0.0008932500000000 ] - [ 0.0003126500000000, -0.0004824700000000, -0.0008842800000000 ] - [ -0.0005730900000000, -0.0000025200000000, -0.0008875600000000 ] - [ 0.0004357200000000, 0.0000064400000000, -0.0009539900000000 ] - [ -0.0002134400000000, -0.0003817500000000, -0.0009543800000000 ] - [ -0.0002261100000000, 0.0003777400000000, -0.0009553800000000 ] - [ 0.0001887000000000, 0.0002534600000000, -0.0001663400000000 ] - [ 0.0001263100000000, -0.0002910900000000, -0.0001666700000000 ] - [ -0.0003109200000000, 0.0000353100000000, -0.0001658300000000 ] - [ 0.0002016300000000, 0.0004189300000000, -0.0009021900000000 ] - [ 0.0002700900000000, -0.0003737200000000, -0.0009254100000000 ] - [ -0.0004656800000000, -0.0000397600000000, -0.0009174300000000 ] - [ 0.0003776000000000, 0.0001785300000000, -0.0004500700000000 ] - [ 0.0000851700000000, -0.0004730200000000, -0.0004323100000000 ] - [ -0.0003526300000000, 0.0001868300000000, -0.0004811900000000 ] - [ 0.0002935700000000, 0.0002282600000000, -0.0005233500000000 ] - [ 0.0000496200000000, -0.0003665200000000, -0.0005233200000000 ] - [ -0.0003419500000000, 0.0001403200000000, -0.0005230300000000 ] - [ 0.0004263400000000, -0.0000899500000000, -0.0009170100000000 ] - [ -0.0002913700000000, -0.0003227900000000, -0.0009165700000000 ] - [ -0.0001353500000000, 0.0004138300000000, -0.0009166400000000 ] - [ 0.0002829100000000, 0.0000011000000000, -0.0001612600000000 ] - [ -0.0001483900000000, -0.0002444700000000, -0.0001598100000000 ] - [ -0.0001361600000000, 0.0002543900000000, -0.0001678400000000 ] - [ 0.0003825200000000, 0.0004940100000000, -0.0010547200000000 ] - [ 0.0002726600000000, -0.0005675400000000, -0.0010305600000000 ] - [ -0.0006092200000000, 0.0000216400000000, -0.0010392500000000 ] - [ 0.0011276300000000, 0.0008844800000000, -0.0025019400000000 ] - [ -0.0005176900000000, 0.0006952300000000, -0.0017432800000000 ] - [ 0.0010229000000000, 0.0000579700000000, -0.0006267300000000 ] - [ 0.0010982400000000, 0.0012192500000000, 0.0006762000000000 ] - [ 0.0006014100000000, -0.0018300600000000, 0.0005212100000000 ] - [ -0.0026575000000000, 0.0005931100000000, -0.0000006100000000 ] - [ -0.0000104000000000, 0.0002280300000000, -0.0006655500000000 ] - [ 0.0001433400000000, -0.0001356500000000, -0.0006643200000000 ] - [ -0.0002050200000000, -0.0000939500000000, -0.0006673900000000 ] - [ 0.0004000800000000, 0.0001659000000000, -0.0005130000000000 ] - [ -0.0000568300000000, -0.0004224500000000, -0.0005148100000000 ] - [ -0.0003365700000000, 0.0002590600000000, -0.0005067000000000 ] - [ 0.0005727100000000, -0.0000983400000000, -0.0007243600000000 ] - [ 0.0000400500000000, -0.0004706600000000, -0.0016506000000000 ] - [ 0.0001881700000000, 0.0002022600000000, -0.0008324700000000 ] - [ 0.0047814500000000, -0.0002611800000000, -0.0041912800000000 ] - [ -0.0010516200000000, -0.0047680200000000, -0.0031383300000000 ] - [ -0.0031042000000000, 0.0014196100000000, -0.0055009000000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0063428700000000, 0.0006454600000000, 0.0091038900000000 ] - [ 0.0001374300000000, -0.0037125000000000, 0.0038726500000000 ] - [ 0.0000179200000000, 0.0001524800000000, 0.0003527800000000 ] - [ -0.0000031800000000, -0.0000012800000000, -0.0004752300000000 ] - [ 0.0000000800000000, -0.0000017400000000, -0.0004539900000000 ] - [ -0.0000227100000000, 0.0000855100000000, -0.0005567200000000 ] - [ -0.0085565300000000, 0.0343114000000000, 0.0287724800000000 ] - [ 0.0005964400000000, -0.0008260700000000, -0.0008356600000000 ] - [ -0.0732149300000000, 0.0086897300000000, -0.0492349100000000 ] - [ -0.0086759000000000, -0.0287758400000000, -0.0175053000000000 ] - [ 0.0000029900000000, -0.0000063200000000, -0.0021602100000000 ] - [ 0.0000022100000000, -0.0000003800000000, -0.0014025500000000 ] - [ 0.0000029100000000, 0.0000093700000000, -0.0013003000000000 ] - [ -0.0008695400000000, -0.0003555700000000, -0.0035480100000000 ] - [ -0.0005025500000000, -0.0000551700000000, -0.0004836400000000 ] - [ -0.0039657700000000, 0.0122553600000000, -0.0079156600000000 ] - [ 0.0002176300000000, -0.0004316600000000, -0.0020298400000000 ] - [ -0.0000045500000000, 0.0000084000000000, -0.0021700500000000 ] - [ 0.5747214800000000, 0.0031904900000000, -0.0038703700000000 ] - [ -0.0147935700000000, -0.0145511000000000, 0.0053861800000000 ] - [ -0.0097728900000000, 0.0174651300000000, 0.0037898400000000 ] - [ 0.0130803600000000, -0.0072208000000000, -0.0100811600000000 ] - [ -0.0100694400000000, -0.0060146000000000, -0.0037657700000000 ] - [ 0.0015680800000000, 0.0127181100000000, -0.0099713500000000 ] - [ -0.0004808400000000, -0.0003760400000000, -0.0012445900000000 ] - [ -0.0001909100000000, 0.0006241800000000, -0.0011989700000000 ] - [ 0.0007132700000000, -0.0001602100000000, -0.0012013300000000 ] - [ -0.0002514100000000, -0.0001234700000000, -0.0012476800000000 ] - [ 0.0000201200000000, 0.0002765400000000, -0.0012471400000000 ] - [ 0.0002303500000000, -0.0001549500000000, -0.0012462300000000 ] - [ -0.0004798500000000, -0.0000008600000000, -0.0011174000000000 ] - [ 0.0002695600000000, 0.0004142300000000, -0.0011147300000000 ] - [ 0.0002292600000000, -0.0003788800000000, -0.0011074100000000 ] - [ -0.0031229100000000, 0.0021411600000000, -0.0057924500000000 ] - [ 0.0029052800000000, 0.0014730100000000, -0.0025949500000000 ] - [ 0.0015645400000000, -0.0022455600000000, -0.0019484800000000 ] - [ 0.0086710300000000, 0.0003831200000000, -0.0033885300000000 ] - [ -0.0877535500000000, -0.0882369600000000, -0.0130213300000000 ] - [ -0.0011045100000000, 0.0092975500000000, -0.0030208200000000 ] - [ 0.0169473600000000, 0.0146647700000000, -0.0075723400000000 ] - [ 0.0127705800000000, -0.0171215400000000, -0.0063082400000000 ] - [ -0.2683076400000000, 0.0225846300000000, -0.0278432900000000 ] - [ -0.0020957600000000, -0.0017803000000000, 0.0012179900000000 ] - [ -0.0011805600000000, 0.0027588200000000, 0.0011805600000000 ] - [ 0.0021213600000000, 0.0003326800000000, -0.0000423200000000 ] - [ 0.0061085500000000, 0.0042388900000000, -0.0039995800000000 ] - [ 0.0027950600000000, -0.0101634900000000, -0.0033753000000000 ] - [ -0.0093602600000000, -0.0004547900000000, -0.0043114400000000 ] - [ -0.0020694700000000, -0.0088356100000000, 0.0025879400000000 ] - [ -0.1035678600000000, 0.0352540500000000, 0.0912444700000000 ] - [ 0.0080576100000000, -0.0007236500000000, 0.0014084300000000 ] - [ 0.0051186100000000, -0.0001727300000000, -0.0018261500000000 ] - [ 0.0007230400000000, -0.0058091100000000, -0.0026286700000000 ] - [ -0.0499662000000000, 0.0142478700000000, -0.0210772300000000 ] - [ -0.0028837300000000, -0.0116241400000000, 0.0142389700000000 ] - [ -0.0028570700000000, 0.0101360000000000, 0.0144696500000000 ] - [ 0.0142870000000000, -0.0004926400000000, 0.0109109400000000 ] - [ 0.0015530900000000, 0.0007452300000000, 0.0006734800000000 ] - [ 0.0004141500000000, -0.0009984100000000, 0.0030824300000000 ] - [ -0.0012607900000000, 0.0002253100000000, 0.0023896100000000 ] - [ -0.0007357100000000, -0.0000354400000000, 0.0011985800000000 ] - [ 0.0003740600000000, 0.0006348200000000, 0.0011517700000000 ] - [ 0.0004744500000000, -0.0005864100000000, 0.0011714700000000 ] - [ -0.0002129800000000, -0.0003691000000000, 0.0001017100000000 ] - [ -0.0002245600000000, 0.0003722800000000, 0.0000939300000000 ] - [ 0.0004278600000000, -0.0000186900000000, 0.0000953700000000 ] - [ -0.0003016200000000, -0.0000302900000000, 0.0001643200000000 ] - [ 0.0001233500000000, 0.0002764100000000, 0.0001642600000000 ] - [ 0.0001751100000000, -0.0002430700000000, 0.0001634800000000 ] - [ -0.0002423900000000, -0.0003897600000000, 0.0009640900000000 ] - [ -0.0002161900000000, 0.0004045300000000, 0.0009630000000000 ] - [ 0.0004611600000000, -0.0000143200000000, 0.0009641700000000 ] - [ -0.0003710100000000, -0.0002416900000000, 0.0005317100000000 ] - [ -0.0000309500000000, 0.0004314300000000, 0.0005549100000000 ] - [ 0.0003946300000000, -0.0001954500000000, 0.0005451500000000 ] - [ -0.0004255100000000, 0.0000511100000000, 0.0008268400000000 ] - [ 0.0001379400000000, 0.0003990000000000, 0.0008094900000000 ] - [ 0.0001784400000000, -0.0003420700000000, 0.0008585600000000 ] - [ -0.0001276700000000, -0.0004100200000000, 0.0009026600000000 ] - [ -0.0002918700000000, 0.0003140500000000, 0.0009038400000000 ] - [ 0.0004182900000000, 0.0000940300000000, 0.0009039100000000 ] - [ -0.0003829900000000, -0.0001410400000000, 0.0005474700000000 ] - [ 0.0000699500000000, 0.0004015100000000, 0.0005474700000000 ] - [ 0.0003130900000000, -0.0002628800000000, 0.0005479900000000 ] - [ -0.0004069000000000, 0.0000272400000000, 0.0009407700000000 ] - [ 0.0002368800000000, 0.0003411100000000, 0.0009405800000000 ] - [ 0.0001779900000000, -0.0003825800000000, 0.0009497500000000 ] - [ -0.0003456400000000, -0.0003723300000000, 0.0002799200000000 ] - [ -0.0001875800000000, 0.0004770200000000, 0.0002569300000000 ] - [ 0.0004794500000000, -0.0000494000000000, 0.0002631600000000 ] - [ -0.0009811900000000, -0.0009015600000000, 0.0017006100000000 ] - [ 0.0004108200000000, -0.0008182100000000, 0.0009410800000000 ] - [ -0.0010814200000000, 0.0000867700000000, -0.0001755100000000 ] - [ -0.0011413200000000, -0.0013454700000000, 0.0001244000000000 ] - [ -0.0006866500000000, 0.0019261600000000, 0.0002770300000000 ] - [ 0.0027941700000000, -0.0005697600000000, 0.0008054600000000 ] - [ -0.0001622700000000, -0.0000568400000000, 0.0002994900000000 ] - [ 0.0000930200000000, 0.0001971500000000, 0.0002970000000000 ] - [ 0.0001398900000000, -0.0001409800000000, 0.0002995400000000 ] - [ -0.0004714700000000, 0.0000698000000000, 0.0008914900000000 ] - [ 0.0002943500000000, 0.0003636900000000, 0.0008915200000000 ] - [ 0.0001688400000000, -0.0004372100000000, 0.0008837900000000 ] - [ -0.0003942000000000, -0.0000575700000000, 0.0010976500000000 ] - [ -0.0002659200000000, 0.0003963400000000, 0.0020285700000000 ] - [ -0.0001419900000000, 0.0000280400000000, 0.0012067200000000 ] - [ -0.0046916600000000, 0.0000281700000000, 0.0038098400000000 ] - [ 0.0008085700000000, 0.0047841800000000, 0.0027469200000000 ] - [ 0.0032497400000000, -0.0012158100000000, 0.0051221000000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0044788200000000, 0.0008283400000000, -0.0040181500000000 ] - [ -0.0015393800000000, -0.0043391100000000, -0.0040197000000000 ] - [ -0.0001182500000000, 0.0001812000000000, 0.0027895300000000 ] - [ 0.0000027200000000, 0.0000001100000000, 0.0022086400000000 ] - [ 0.0000015300000000, 0.0000023800000000, 0.0022081000000000 ] - [ 0.0000970000000000, -0.0001901400000000, 0.0027936300000000 ] - [ -0.0219663900000000, 0.0596232400000000, 0.0283983600000000 ] - [ -0.0000246300000000, -0.0005086500000000, 0.0083664400000000 ] - [ 0.0207445800000000, -0.0028611300000000, -0.0081831200000000 ] - [ 0.0078714100000000, 0.0193480900000000, -0.0088301700000000 ] - [ -0.0000067400000000, -0.0000159700000000, 0.0086701500000000 ] - [ -0.0000170600000000, 0.0000016200000000, 0.0093936700000000 ] - [ -0.0000154100000000, 0.0000179100000000, 0.0095140000000000 ] - [ 0.0002746900000000, -0.0002042400000000, 0.0083804300000000 ] - [ -0.0004506700000000, 0.0002288400000000, 0.0076311100000000 ] - [ 0.0405649800000000, -0.0486332600000000, 0.0290173200000000 ] - [ -0.0000353800000000, 0.0003340500000000, 0.0091085200000000 ] - [ 0.0000067500000000, -0.0000208900000000, 0.0087911100000000 ] - [ 0.0043587500000000, -0.0090223500000000, -0.6137363200000000 ] - [ -0.0016019000000000, 0.0052841100000000, -0.0366902800000000 ] - [ 0.0037820000000000, -0.0040133900000000, -0.0367029000000000 ] - [ 0.0100870200000000, 0.0008685800000000, 0.0051920000000000 ] - [ -0.0073842000000000, -0.0072491800000000, 0.0037783200000000 ] - [ -0.0019378200000000, 0.0031856900000000, 0.0037871900000000 ] - [ 0.0011154500000000, 0.0007917300000000, 0.0062130600000000 ] - [ 0.0000908700000000, -0.0013257400000000, 0.0062437700000000 ] - [ -0.0011981600000000, 0.0005898400000000, 0.0063398100000000 ] - [ 0.0012423700000000, 0.0007158600000000, 0.0063745700000000 ] - [ 0.0000008000000000, -0.0014363100000000, 0.0063771600000000 ] - [ -0.0012412200000000, 0.0007209500000000, 0.0063767500000000 ] - [ 0.0012431800000000, 0.0005674600000000, 0.0062130400000000 ] - [ -0.0000899100000000, -0.0013318200000000, 0.0063383900000000 ] - [ -0.0011021300000000, 0.0007447800000000, 0.0062439600000000 ] - [ 0.0057794300000000, 0.0083022400000000, 0.0051710400000000 ] - [ 0.0018297700000000, -0.0033245200000000, 0.0037724500000000 ] - [ -0.0099793200000000, -0.0027507000000000, 0.0037811200000000 ] - [ -0.0086626500000000, -0.0010785600000000, 0.0109368100000000 ] - [ 0.0209515700000000, 0.0459749400000000, 0.0629899100000000 ] - [ 0.0039926500000000, -0.0073727600000000, 0.0112737900000000 ] - [ -0.0052028800000000, -0.0068263500000000, 0.0101371400000000 ] - [ -0.0042857200000000, 0.0070220200000000, 0.0104769900000000 ] - [ 0.0492128200000000, -0.0046902700000000, 0.0614382000000000 ] - [ 0.0022833100000000, -0.0000319900000000, -0.0024125700000000 ] - [ -0.0024176100000000, -0.0024670000000000, -0.0021136700000000 ] - [ 0.0000617800000000, 0.0028344200000000, -0.0025034400000000 ] - [ 0.0065196100000000, 0.0034316200000000, -0.0062262900000000 ] - [ 0.0034147400000000, -0.0078553800000000, -0.0041274000000000 ] - [ -0.0073750900000000, -0.0028908700000000, -0.0067498200000000 ] - [ -0.0070594900000000, -0.0160226200000000, 0.0182921600000000 ] - [ -0.0989131300000000, 0.0669742500000000, 0.2205192700000000 ] - [ 0.0167115200000000, -0.0062771500000000, 0.0165944400000000 ] - [ -0.0174502100000000, 0.0021064100000000, 0.0186700300000000 ] - [ 0.0031549000000000, 0.0175490400000000, 0.0169876700000000 ] - [ 0.0065999800000000, -0.1096784800000000, 0.2103001900000000 ] - [ -0.0024883700000000, -0.0004838100000000, 0.0007981100000000 ] - [ -0.0039808900000000, 0.0008946700000000, 0.0012407100000000 ] - [ 0.0034911000000000, 0.0012402000000000, 0.0031137700000000 ] - [ 0.0028662200000000, 0.0009247600000000, -0.0032077800000000 ] - [ -0.0008023900000000, -0.0022969200000000, -0.0035594100000000 ] - [ -0.0021523200000000, 0.0019376200000000, -0.0035950100000000 ] - [ 0.0018266700000000, 0.0001500600000000, -0.0024187000000000 ] - [ -0.0008286100000000, -0.0016660500000000, -0.0024026900000000 ] - [ -0.0010490300000000, 0.0015331500000000, -0.0023974600000000 ] - [ 0.0010352200000000, 0.0016091800000000, -0.0032800700000000 ] - [ 0.0008935900000000, -0.0017221200000000, -0.0033021400000000 ] - [ -0.0019083100000000, 0.0000767500000000, -0.0032723100000000 ] - [ 0.0020033900000000, 0.0001000600000000, -0.0032475300000000 ] - [ -0.0009145700000000, -0.0017858100000000, -0.0032484900000000 ] - [ -0.0010900000000000, 0.0016879300000000, -0.0032492100000000 ] - [ 0.0010371400000000, 0.0015515400000000, -0.0024527900000000 ] - [ 0.0008257400000000, -0.0016738300000000, -0.0024541400000000 ] - [ -0.0018588600000000, 0.0001236300000000, -0.0024532100000000 ] - [ 0.0010487300000000, 0.0018111200000000, -0.0039036400000000 ] - [ 0.0010316700000000, -0.0017991400000000, -0.0038600900000000 ] - [ -0.0020772200000000, 0.0000060900000000, -0.0038700700000000 ] - [ 0.0018391700000000, 0.0002182900000000, -0.0033673000000000 ] - [ -0.0007378200000000, -0.0016267800000000, -0.0034092700000000 ] - [ -0.0011013600000000, 0.0015078300000000, -0.0033424700000000 ] - [ 0.0012271600000000, 0.0016164500000000, -0.0035444800000000 ] - [ 0.0007871900000000, -0.0018710400000000, -0.0035431300000000 ] - [ -0.0020124600000000, 0.0002516100000000, -0.0035436500000000 ] - [ 0.0020719700000000, 0.0000216500000000, -0.0039189600000000 ] - [ -0.0010194800000000, -0.0018034600000000, -0.0039188100000000 ] - [ -0.0010544500000000, 0.0017842500000000, -0.0039177700000000 ] - [ 0.0017771500000000, 0.0001165100000000, -0.0024939400000000 ] - [ -0.0007972700000000, -0.0015832800000000, -0.0024851900000000 ] - [ -0.0009965300000000, 0.0015034800000000, -0.0025150500000000 ] - [ 0.0010873300000000, 0.0016352400000000, -0.0032053100000000 ] - [ 0.0008932500000000, -0.0017807500000000, -0.0031850700000000 ] - [ -0.0019934700000000, 0.0000897800000000, -0.0031904900000000 ] - [ 0.0064052100000000, 0.0038897400000000, -0.0070375200000000 ] - [ -0.0062710600000000, -0.0050997000000000, -0.0075404200000000 ] - [ -0.0051946700000000, 0.0070883600000000, -0.0049580600000000 ] - [ 0.0010671200000000, 0.0018867600000000, -0.0016236700000000 ] - [ 0.0023957300000000, -0.0012693300000000, -0.0017115700000000 ] - [ -0.0032068500000000, -0.0008351000000000, -0.0013233500000000 ] - [ 0.0009340400000000, 0.0016470000000000, -0.0037384300000000 ] - [ 0.0009839300000000, -0.0016392900000000, -0.0037148200000000 ] - [ -0.0018340000000000, -0.0000579500000000, -0.0037809600000000 ] - [ 0.0020228800000000, 0.0002382200000000, -0.0035284700000000 ] - [ -0.0007950100000000, -0.0018596300000000, -0.0034950600000000 ] - [ -0.0012111300000000, 0.0016150400000000, -0.0034861500000000 ] - [ 0.0024108000000000, 0.0018548400000000, -0.0028377700000000 ] - [ 0.0003722600000000, -0.0028987400000000, -0.0032187000000000 ] - [ -0.0023462200000000, 0.0006936200000000, -0.0031914000000000 ] - [ -0.0015884400000000, -0.0021096100000000, 0.0004249400000000 ] - [ 0.0025789800000000, 0.0024395600000000, 0.0027311100000000 ] - [ -0.0010448300000000, -0.0036935400000000, 0.0008569200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008099400000000, 0.0019868600000000, -0.0032138900000000 ] - [ 0.0029334700000000, 0.0001895500000000, -0.0019771100000000 ] - [ -0.0000125000000000, -0.0000415400000000, 0.0008424400000000 ] - [ -0.0000009000000000, 0.0000009600000000, 0.0006854300000000 ] - [ 0.0000008600000000, -0.0000001700000000, 0.0007051800000000 ] - [ -0.0000255900000000, -0.0000214400000000, 0.0000648100000000 ] - [ -0.0107020900000000, -0.0134411300000000, 0.0061364400000000 ] - [ 0.0001303700000000, 0.0000180200000000, 0.0020247000000000 ] - [ -0.0067548100000000, 0.0183665900000000, 0.0082907000000000 ] - [ 0.0324411800000000, 0.0019807500000000, -0.0216181100000000 ] - [ 0.0000062600000000, -0.0000003400000000, 0.0023947900000000 ] - [ -0.0000007900000000, 0.0000022800000000, 0.0031431200000000 ] - [ -0.0000031000000000, -0.0000054200000000, 0.0031540800000000 ] - [ -0.0000852500000000, 0.0001293700000000, 0.0026826200000000 ] - [ -0.0004619200000000, -0.0001366800000000, 0.0019462000000000 ] - [ -0.0067098600000000, -0.0209727100000000, -0.0197267100000000 ] - [ 0.0003033900000000, -0.0001000400000000, 0.0041925200000000 ] - [ -0.0000077400000000, -0.0000015000000000, 0.0023056200000000 ] - [ -0.0087340800000000, -0.0193544300000000, -0.0086109100000000 ] - [ -0.0124382700000000, 0.0172721100000000, -0.0083289600000000 ] - [ 0.2684245400000000, 0.0217390500000000, -0.0473281300000000 ] - [ 0.0021493800000000, 0.0006806800000000, 0.0022322900000000 ] - [ 0.0011203300000000, -0.0015980800000000, 0.0023672800000000 ] - [ -0.0027226300000000, 0.0005724300000000, 0.0032782700000000 ] - [ 0.0003471300000000, 0.0003759400000000, 0.0018431400000000 ] - [ 0.0001496200000000, -0.0004955800000000, 0.0018698400000000 ] - [ -0.0005021400000000, 0.0001141600000000, 0.0018375600000000 ] - [ 0.0003679900000000, 0.0002318100000000, 0.0019384600000000 ] - [ 0.0000172600000000, -0.0004384400000000, 0.0019384900000000 ] - [ -0.0003860500000000, 0.0002058100000000, 0.0019382600000000 ] - [ 0.0006689200000000, 0.0002571700000000, 0.0019001100000000 ] - [ -0.0001059200000000, -0.0007149200000000, 0.0019308300000000 ] - [ -0.0005442100000000, 0.0004589400000000, 0.0019311600000000 ] - [ 0.0010471500000000, -0.0084353400000000, 0.0062981300000000 ] - [ -0.0097591000000000, 0.0062483100000000, 0.0086593400000000 ] - [ 0.0094350800000000, 0.0049542600000000, 0.0074562700000000 ] - [ -0.4336957900000000, -0.0407179700000000, 0.1026811600000000 ] - [ 0.0144035400000000, 0.0217844100000000, 0.0086312800000000 ] - [ 0.0204809100000000, -0.0182989700000000, 0.0092082800000000 ] - [ -0.0012806900000000, -0.0075718800000000, 0.0034950100000000 ] - [ 0.0368143500000000, -0.0265430300000000, -0.0185586000000000 ] - [ 0.0086158900000000, 0.0005461700000000, 0.0042411300000000 ] - [ 0.0019870700000000, 0.0000922000000000, -0.0007002700000000 ] - [ -0.0008993600000000, -0.0013976700000000, -0.0008805200000000 ] - [ -0.0010105500000000, 0.0013365900000000, -0.0008230500000000 ] - [ 0.0014313400000000, 0.0022568500000000, -0.0013293500000000 ] - [ 0.0015779100000000, -0.0006940300000000, -0.0015535100000000 ] - [ -0.0012505800000000, 0.0008532800000000, -0.0013724700000000 ] - [ 0.0256979900000000, 0.0200615400000000, -0.0249797500000000 ] - [ -0.0000633400000000, 0.0075754100000000, 0.0049676500000000 ] - [ 0.0072105300000000, -0.0013524900000000, 0.0054383100000000 ] - [ 0.0062421300000000, -0.0007322100000000, -0.0005829800000000 ] - [ 0.0417225100000000, 0.0271011400000000, 0.0244784300000000 ] - [ 0.0000115300000000, 0.0060828600000000, 0.0000835100000000 ] - [ 0.0020063200000000, 0.0002771600000000, -0.0020943000000000 ] - [ 0.0005941000000000, -0.0026131400000000, -0.0017609500000000 ] - [ -0.0017153600000000, -0.0003828100000000, -0.0017663100000000 ] - [ 0.0007192700000000, 0.0001427300000000, -0.0017034900000000 ] - [ -0.0001866300000000, -0.0006322700000000, -0.0015993700000000 ] - [ -0.0005031000000000, 0.0004662500000000, -0.0013298800000000 ] - [ 0.0006252000000000, 0.0000626200000000, -0.0005161900000000 ] - [ -0.0002395800000000, -0.0005773700000000, -0.0005152600000000 ] - [ -0.0003671100000000, 0.0004903000000000, -0.0005238000000000 ] - [ 0.0003167200000000, 0.0005534400000000, -0.0012749000000000 ] - [ 0.0003157100000000, -0.0005428600000000, -0.0012669700000000 ] - [ -0.0006313300000000, -0.0000005200000000, -0.0012698100000000 ] - [ 0.0006659100000000, 0.0000250000000000, -0.0012715300000000 ] - [ -0.0003122800000000, -0.0005901200000000, -0.0012720700000000 ] - [ -0.0003572400000000, 0.0005675200000000, -0.0012729200000000 ] - [ 0.0002924300000000, 0.0004226900000000, -0.0004735600000000 ] - [ 0.0002196800000000, -0.0004654200000000, -0.0004741900000000 ] - [ -0.0005098200000000, 0.0000419200000000, -0.0004731400000000 ] - [ 0.0002784000000000, 0.0006178800000000, -0.0012987100000000 ] - [ 0.0003961800000000, -0.0005509600000000, -0.0012993100000000 ] - [ -0.0006810400000000, -0.0000675300000000, -0.0013099800000000 ] - [ 0.0004268800000000, 0.0001464200000000, -0.0007963000000000 ] - [ -0.0000993700000000, -0.0004624100000000, -0.0007838800000000 ] - [ -0.0003524200000000, 0.0003083700000000, -0.0007836700000000 ] - [ 0.0004328000000000, 0.0004334200000000, -0.0009508000000000 ] - [ 0.0001582300000000, -0.0005911800000000, -0.0009506900000000 ] - [ -0.0005908000000000, 0.0001584600000000, -0.0009500000000000 ] - [ 0.0006297300000000, -0.0000763900000000, -0.0013082600000000 ] - [ -0.0003807600000000, -0.0005065500000000, -0.0013079900000000 ] - [ -0.0002483100000000, 0.0005825000000000, -0.0013081400000000 ] - [ 0.0006327400000000, 0.0000312600000000, -0.0004390400000000 ] - [ -0.0002838200000000, -0.0005506700000000, -0.0004271600000000 ] - [ -0.0003359400000000, 0.0005264400000000, -0.0004282600000000 ] - [ 0.0004552600000000, 0.0007353000000000, -0.0014168200000000 ] - [ 0.0003666000000000, -0.0007689500000000, -0.0014203500000000 ] - [ -0.0008816700000000, 0.0000501200000000, -0.0014184800000000 ] - [ -0.0062960000000000, -0.0002553100000000, 0.0023922300000000 ] - [ 0.0021882000000000, 0.0063350600000000, 0.0020824400000000 ] - [ 0.0055218000000000, -0.0044423800000000, 0.0026620800000000 ] - [ 0.0033989000000000, 0.0011385800000000, -0.0019524400000000 ] - [ -0.0006970900000000, -0.0020011400000000, -0.0009131500000000 ] - [ -0.0012454000000000, 0.0012792700000000, -0.0006412400000000 ] - [ 0.0003578000000000, 0.0005867300000000, -0.0012955500000000 ] - [ 0.0003708700000000, -0.0005770400000000, -0.0012661800000000 ] - [ -0.0006391800000000, 0.0000041400000000, -0.0012659200000000 ] - [ 0.0006061200000000, 0.0001961300000000, -0.0009503100000000 ] - [ -0.0001354100000000, -0.0006274300000000, -0.0009498600000000 ] - [ -0.0004741500000000, 0.0004253900000000, -0.0009479700000000 ] - [ -0.0008875100000000, -0.0000235200000000, -0.0019846000000000 ] - [ 0.0000609200000000, 0.0006849200000000, -0.0018028700000000 ] - [ 0.0003616300000000, -0.0007209100000000, -0.0023674200000000 ] - [ 0.0211728800000000, 0.0008836900000000, -0.0177859000000000 ] - [ -0.0050762800000000, -0.0096008900000000, -0.0117369600000000 ] - [ -0.0062150600000000, 0.0090445900000000, -0.0094484200000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007951500000000, -0.0019855800000000, 0.0032052500000000 ] - [ -0.0028305600000000, -0.0001750200000000, 0.0021040200000000 ] - [ 0.0000119600000000, 0.0000413300000000, -0.0008394600000000 ] - [ 0.0000007100000000, -0.0000008300000000, -0.0006826100000000 ] - [ -0.0000007400000000, 0.0000003900000000, -0.0007033200000000 ] - [ 0.0000243900000000, 0.0000232200000000, -0.0000602000000000 ] - [ 0.0106793600000000, 0.0134260700000000, -0.0068626200000000 ] - [ -0.0001237700000000, -0.0000175900000000, -0.0012773300000000 ] - [ 0.0067505300000000, -0.0183976400000000, -0.0076198500000000 ] - [ -0.0300926700000000, -0.0016530000000000, 0.0187507300000000 ] - [ -0.0000039100000000, 0.0000009100000000, -0.0031020900000000 ] - [ 0.0000023600000000, -0.0000014000000000, -0.0024039500000000 ] - [ 0.0000003600000000, 0.0000048800000000, -0.0024230600000000 ] - [ 0.0000820600000000, -0.0001314500000000, -0.0033992500000000 ] - [ 0.0004482600000000, 0.0001285300000000, -0.0026626200000000 ] - [ 0.0066898600000000, 0.0210325000000000, 0.0204445500000000 ] - [ -0.0002835100000000, 0.0000880700000000, -0.0034532700000000 ] - [ 0.0000036000000000, 0.0000018800000000, -0.0030193800000000 ] - [ 0.0087246000000000, 0.0192851100000000, 0.0085623000000000 ] - [ 0.0124267800000000, -0.0171835800000000, 0.0082701800000000 ] - [ -0.2894558900000000, -0.0242649400000000, 0.0522972400000000 ] - [ -0.0021572800000000, -0.0006909400000000, -0.0022265200000000 ] - [ -0.0011169700000000, 0.0016099800000000, -0.0023571900000000 ] - [ 0.0027294100000000, -0.0005720600000000, -0.0032838900000000 ] - [ -0.0003424300000000, -0.0003719800000000, -0.0018341700000000 ] - [ -0.0001505800000000, 0.0004959500000000, -0.0018619700000000 ] - [ 0.0004989900000000, -0.0001161000000000, -0.0018291700000000 ] - [ -0.0003690900000000, -0.0002349000000000, -0.0019305000000000 ] - [ -0.0000181500000000, 0.0004346300000000, -0.0019292700000000 ] - [ 0.0003865900000000, -0.0002007900000000, -0.0019298800000000 ] - [ -0.0006645000000000, -0.0002592800000000, -0.0018912000000000 ] - [ 0.0001013000000000, 0.0007146000000000, -0.0019218500000000 ] - [ 0.0005447600000000, -0.0004536400000000, -0.0019221800000000 ] - [ -0.0010615200000000, 0.0084695600000000, -0.0063300800000000 ] - [ 0.0097194100000000, -0.0062409900000000, -0.0085742600000000 ] - [ -0.0094336400000000, -0.0049617300000000, -0.0074647500000000 ] - [ 0.4530013900000000, 0.0430275800000000, -0.1050500300000000 ] - [ -0.0142099300000000, -0.0214737000000000, -0.0077486800000000 ] - [ -0.0202230000000000, 0.0179797600000000, -0.0083233600000000 ] - [ 0.0013216300000000, 0.0076822200000000, -0.0042792500000000 ] - [ -0.0372155700000000, 0.0267985200000000, 0.0179902600000000 ] - [ -0.0087390600000000, -0.0005516300000000, -0.0050207500000000 ] - [ -0.0018715900000000, -0.0001220100000000, -0.0000814200000000 ] - [ 0.0008119200000000, 0.0013090700000000, 0.0000944700000000 ] - [ 0.0009704800000000, -0.0012141600000000, 0.0000345900000000 ] - [ -0.0014730900000000, -0.0023874500000000, 0.0021133500000000 ] - [ -0.0016643000000000, 0.0007894000000000, 0.0023331800000000 ] - [ 0.0013879200000000, -0.0008224000000000, 0.0021537500000000 ] - [ -0.0260024600000000, -0.0200756900000000, 0.0248311300000000 ] - [ 0.0002799000000000, -0.0074834300000000, -0.0053210000000000 ] - [ -0.0072266300000000, 0.0011189300000000, -0.0057797200000000 ] - [ -0.0063128700000000, 0.0009376600000000, 0.0009664000000000 ] - [ -0.0420496300000000, -0.0274592300000000, -0.0243908400000000 ] - [ -0.0001608800000000, -0.0062510100000000, 0.0003089700000000 ] - [ -0.0018410700000000, -0.0004612900000000, 0.0024768100000000 ] - [ -0.0008400700000000, 0.0025780400000000, 0.0021436700000000 ] - [ 0.0018054700000000, 0.0006062400000000, 0.0021434300000000 ] - [ -0.0006475700000000, -0.0003800400000000, 0.0013251600000000 ] - [ -0.0000516900000000, 0.0006923400000000, 0.0012265300000000 ] - [ 0.0006715000000000, -0.0002854900000000, 0.0009528900000000 ] - [ -0.0007591900000000, -0.0000388000000000, 0.0013059100000000 ] - [ 0.0003288200000000, 0.0006818300000000, 0.0013057500000000 ] - [ 0.0004197600000000, -0.0006269700000000, 0.0013163600000000 ] - [ -0.0002624800000000, -0.0004165200000000, 0.0004767100000000 ] - [ -0.0002255100000000, 0.0004280700000000, 0.0004699500000000 ] - [ 0.0004806500000000, -0.0000202500000000, 0.0004708700000000 ] - [ -0.0005265800000000, -0.0000485400000000, 0.0004747400000000 ] - [ 0.0002197100000000, 0.0004799100000000, 0.0004748700000000 ] - [ 0.0003031300000000, -0.0004281900000000, 0.0004738900000000 ] - [ -0.0003437200000000, -0.0005551800000000, 0.0012643700000000 ] - [ -0.0003076400000000, 0.0005749200000000, 0.0012636700000000 ] - [ 0.0006557000000000, -0.0000206800000000, 0.0012646400000000 ] - [ -0.0004452000000000, -0.0004366700000000, 0.0009193300000000 ] - [ -0.0001549300000000, 0.0006044300000000, 0.0009199700000000 ] - [ 0.0006051700000000, -0.0001674600000000, 0.0009287000000000 ] - [ -0.0004689200000000, 0.0000839000000000, 0.0011629900000000 ] - [ 0.0003193400000000, 0.0003829000000000, 0.0011508100000000 ] - [ 0.0001743000000000, -0.0004583200000000, 0.0011507100000000 ] - [ -0.0002639000000000, -0.0006106200000000, 0.0013207100000000 ] - [ -0.0003981500000000, 0.0005337900000000, 0.0013217300000000 ] - [ 0.0006616100000000, 0.0000762800000000, 0.0013214100000000 ] - [ -0.0005816600000000, -0.0001542300000000, 0.0009299500000000 ] - [ 0.0001572800000000, 0.0005808500000000, 0.0009301600000000 ] - [ 0.0004232800000000, -0.0004275700000000, 0.0009307100000000 ] - [ -0.0007517600000000, -0.0000025000000000, 0.0012112600000000 ] - [ 0.0003706300000000, 0.0006431200000000, 0.0012008500000000 ] - [ 0.0003748200000000, -0.0006507400000000, 0.0012031800000000 ] - [ -0.0004175500000000, -0.0006093500000000, 0.0006354700000000 ] - [ -0.0002805700000000, 0.0006745500000000, 0.0006398200000000 ] - [ 0.0007471600000000, -0.0000774700000000, 0.0006362000000000 ] - [ 0.0064474000000000, 0.0002365700000000, -0.0031905600000000 ] - [ -0.0022876100000000, -0.0064810700000000, -0.0028837000000000 ] - [ -0.0055578000000000, 0.0045612000000000, -0.0034688300000000 ] - [ -0.0034163800000000, -0.0012478800000000, 0.0027164900000000 ] - [ 0.0006107400000000, 0.0021094300000000, 0.0017060100000000 ] - [ 0.0013930000000000, -0.0012597200000000, 0.0014413600000000 ] - [ -0.0005260400000000, -0.0004101300000000, 0.0009189100000000 ] - [ -0.0001305300000000, 0.0006328700000000, 0.0008883100000000 ] - [ 0.0005676600000000, -0.0002377000000000, 0.0008875700000000 ] - [ -0.0006726700000000, 0.0000396400000000, 0.0013192100000000 ] - [ 0.0003703000000000, 0.0005640000000000, 0.0013172000000000 ] - [ 0.0003038500000000, -0.0005994100000000, 0.0013154200000000 ] - [ 0.0010646900000000, -0.0001285400000000, 0.0023554500000000 ] - [ -0.0002883900000000, -0.0007595300000000, 0.0021942000000000 ] - [ -0.0003306700000000, 0.0009478600000000, 0.0027089000000000 ] - [ -0.0208617800000000, -0.0010799800000000, 0.0172633400000000 ] - [ 0.0047439900000000, 0.0096006900000000, 0.0113574100000000 ] - [ 0.0062806500000000, -0.0088792000000000, 0.0091397100000000 ]- atom: 37 displacement: [ -0.0049999999986914, 0.0086602540385999, 0.0000000000000000 ] forces: - [ 0.0010410600000000, -0.0016796000000000, 0.0022840900000000 ] - [ -0.0012666100000000, 0.0011695400000000, 0.0008450300000000 ] - [ -0.0000132800000000, 0.0000032200000000, -0.0002525200000000 ] - [ 0.0000008500000000, -0.0000006500000000, -0.0003119300000000 ] - [ 0.0000004500000000, 0.0000038800000000, -0.0003153400000000 ] - [ -0.0000469000000000, -0.0000657800000000, -0.0001305500000000 ] - [ 0.0011210000000000, 0.0006780200000000, 0.0008449500000000 ] - [ -0.0000429100000000, 0.0002000200000000, -0.0004655200000000 ] - [ 0.0058879700000000, -0.0158347900000000, -0.0090176100000000 ] - [ -0.0132370700000000, 0.0093113600000000, 0.0077563600000000 ] - [ -0.0000005100000000, 0.0000024500000000, -0.0016017300000000 ] - [ 0.0000015600000000, -0.0000031000000000, -0.0008826600000000 ] - [ -0.0000021300000000, 0.0000011000000000, -0.0008768300000000 ] - [ 0.0001646100000000, -0.0001369500000000, -0.0018714000000000 ] - [ 0.0007719900000000, -0.0004380000000000, -0.0012587600000000 ] - [ 0.0010292900000000, 0.0043199400000000, 0.0060706300000000 ] - [ -0.0000778900000000, 0.0010931100000000, -0.0012839700000000 ] - [ -0.0000013000000000, -0.0000109200000000, -0.0015800000000000 ] - [ 0.0040714700000000, 0.0024874600000000, 0.0033613500000000 ] - [ 0.0051395500000000, -0.0117065000000000, 0.0043376500000000 ] - [ -0.1196539600000000, 0.0323164800000000, 0.0209981700000000 ] - [ 0.0004613400000000, -0.0009012500000000, -0.0011432300000000 ] - [ -0.0019557700000000, -0.0003885200000000, -0.0024475300000000 ] - [ 0.0008570100000000, 0.0018222800000000, -0.0023816600000000 ] - [ -0.0001826800000000, -0.0001899900000000, -0.0008321000000000 ] - [ -0.0000714500000000, 0.0002704900000000, -0.0008505800000000 ] - [ 0.0002426600000000, -0.0000840300000000, -0.0008429900000000 ] - [ -0.0001702100000000, -0.0001020200000000, -0.0008721300000000 ] - [ -0.0000029800000000, 0.0001954900000000, -0.0008714500000000 ] - [ 0.0001729500000000, -0.0000935900000000, -0.0008703800000000 ] - [ -0.0002905900000000, -0.0000562000000000, -0.0008289900000000 ] - [ -0.0000087700000000, 0.0002633000000000, -0.0008513500000000 ] - [ 0.0002425400000000, -0.0002385000000000, -0.0008747900000000 ] - [ 0.0002372400000000, 0.0006290900000000, 0.0002129000000000 ] - [ 0.0033564200000000, -0.0013464100000000, -0.0034809900000000 ] - [ -0.0051045400000000, -0.0034858400000000, -0.0062173800000000 ] - [ 0.1863503900000000, -0.0327635000000000, -0.0407269700000000 ] - [ -0.0008013300000000, -0.0058648200000000, -0.0034414800000000 ] - [ -0.0133790600000000, 0.0086550100000000, -0.0029963100000000 ] - [ 0.0013987000000000, 0.0061621500000000, -0.0028960200000000 ] - [ -0.0419589600000000, 0.0188470700000000, 0.0180020100000000 ] - [ -0.0049064900000000, 0.0017316900000000, -0.0026170200000000 ] - [ -0.0008117600000000, -0.0003667800000000, -0.0000739700000000 ] - [ 0.0000854600000000, 0.0005835900000000, -0.0001899100000000 ] - [ 0.0007066100000000, -0.0005058800000000, 0.0001003300000000 ] - [ 0.0005626700000000, 0.0003906300000000, 0.0004109200000000 ] - [ -0.0000018000000000, -0.0006953600000000, 0.0004088700000000 ] - [ -0.0003825800000000, 0.0001171000000000, 0.0004333200000000 ] - [ 0.0062419400000000, -0.0069316700000000, -0.0031656100000000 ] - [ -0.0002241800000000, -0.0009593800000000, -0.0012837900000000 ] - [ -0.0022819500000000, 0.0012245200000000, -0.0025179800000000 ] - [ -0.0024112800000000, 0.0018246900000000, 0.0004953800000000 ] - [ -0.0054083400000000, -0.0151051000000000, -0.0053881500000000 ] - [ -0.0002803100000000, -0.0004878700000000, -0.0007127700000000 ] - [ -0.0014791000000000, -0.0012366600000000, 0.0028618500000000 ] - [ -0.0014117600000000, 0.0028502800000000, 0.0022792800000000 ] - [ 0.0017861400000000, 0.0008099700000000, 0.0026905600000000 ] - [ -0.0001350000000000, -0.0000378600000000, 0.0008275000000000 ] - [ -0.0000216100000000, 0.0000934500000000, 0.0006490900000000 ] - [ 0.0000955600000000, 0.0000787100000000, 0.0002748300000000 ] - [ -0.0003998800000000, -0.0000032300000000, 0.0008235200000000 ] - [ 0.0001735400000000, 0.0003629100000000, 0.0008286300000000 ] - [ 0.0002124700000000, -0.0003402500000000, 0.0008366100000000 ] - [ -0.0001140100000000, -0.0001704000000000, -0.0000121200000000 ] - [ -0.0000853200000000, 0.0001822400000000, -0.0000140400000000 ] - [ 0.0001962500000000, -0.0000140700000000, -0.0000140300000000 ] - [ -0.0001985300000000, -0.0000274400000000, -0.0000037900000000 ] - [ 0.0000738400000000, 0.0001850700000000, -0.0000037700000000 ] - [ 0.0001207400000000, -0.0001543900000000, -0.0000045300000000 ] - [ -0.0001714600000000, -0.0002892000000000, 0.0007897200000000 ] - [ -0.0001636300000000, 0.0002919600000000, 0.0007886800000000 ] - [ 0.0003387200000000, -0.0000047000000000, 0.0007900000000000 ] - [ -0.0002505600000000, -0.0001461700000000, 0.0003183500000000 ] - [ 0.0000002600000000, 0.0002916500000000, 0.0003148100000000 ] - [ 0.0002539400000000, -0.0001460500000000, 0.0003175600000000 ] - [ -0.0002466600000000, 0.0000723800000000, 0.0006395400000000 ] - [ 0.0002107300000000, 0.0001715300000000, 0.0006427200000000 ] - [ 0.0000502200000000, -0.0002707300000000, 0.0006338100000000 ] - [ -0.0000710200000000, -0.0003220300000000, 0.0006961600000000 ] - [ -0.0002445400000000, 0.0002228100000000, 0.0006974100000000 ] - [ 0.0003159400000000, 0.0000992000000000, 0.0006975700000000 ] - [ -0.0002527300000000, -0.0001325500000000, 0.0003202100000000 ] - [ 0.0000112500000000, 0.0002871400000000, 0.0003195500000000 ] - [ 0.0002412600000000, -0.0001532300000000, 0.0003205500000000 ] - [ -0.0003633300000000, 0.0000161500000000, 0.0007670400000000 ] - [ 0.0001855700000000, 0.0002971300000000, 0.0007699200000000 ] - [ 0.0001762900000000, -0.0003016500000000, 0.0007571900000000 ] - [ -0.0001326200000000, -0.0002720900000000, 0.0000376300000000 ] - [ -0.0001099300000000, 0.0002402100000000, 0.0000734200000000 ] - [ 0.0002868300000000, -0.0001271300000000, 0.0000711500000000 ] - [ 0.0030349500000000, 0.0004093000000000, -0.0009773600000000 ] - [ -0.0004958400000000, -0.0011002100000000, -0.0011352000000000 ] - [ -0.0018096900000000, 0.0016193800000000, -0.0010146500000000 ] - [ -0.0014058400000000, -0.0007536700000000, 0.0012349700000000 ] - [ -0.0000089900000000, 0.0019428900000000, 0.0015031700000000 ] - [ 0.0000108700000000, -0.0001057300000000, 0.0001308500000000 ] - [ -0.0003033000000000, -0.0000747400000000, 0.0002900100000000 ] - [ -0.0000166200000000, 0.0002817600000000, 0.0002764300000000 ] - [ 0.0002096700000000, -0.0001234400000000, 0.0002877900000000 ] - [ -0.0003155200000000, 0.0000912800000000, 0.0006971600000000 ] - [ 0.0002348900000000, 0.0002394700000000, 0.0006917400000000 ] - [ 0.0000931000000000, -0.0003245700000000, 0.0006920700000000 ] - [ 0.0004462200000000, -0.0006086900000000, 0.0022200000000000 ] - [ 0.0001247300000000, -0.0005274300000000, -0.0004535300000000 ] - [ 0.0000187600000000, 0.0002171700000000, 0.0013393700000000 ] - [ -0.0082497300000000, -0.0007411700000000, 0.0067830900000000 ] - [ 0.0007098400000000, 0.0047478600000000, 0.0091380500000000 ] - [ 0.0036765600000000, -0.0014531100000000, -0.0018241100000000 ]- atom: 37 displacement: [ 0.0049999999986914, -0.0086602540385999, 0.0000000000000000 ] forces: - [ -0.0010390100000000, 0.0016801500000000, -0.0022715100000000 ] - [ 0.0012690400000000, -0.0011629900000000, -0.0008416600000000 ] - [ 0.0000128400000000, -0.0000035900000000, 0.0002543700000000 ] - [ -0.0000009600000000, 0.0000006700000000, 0.0003108400000000 ] - [ -0.0000002800000000, -0.0000037200000000, 0.0003133200000000 ] - [ 0.0000473300000000, 0.0000664700000000, 0.0001298900000000 ] - [ -0.0011688700000000, -0.0007285200000000, -0.0015168700000000 ] - [ 0.0000464400000000, -0.0001997900000000, 0.0011881600000000 ] - [ -0.0058511800000000, 0.0157596000000000, 0.0096713500000000 ] - [ 0.0133162700000000, -0.0091076000000000, -0.0086259000000000 ] - [ 0.0000028900000000, -0.0000018500000000, 0.0008789300000000 ] - [ -0.0000000500000000, 0.0000041100000000, 0.0016053200000000 ] - [ -0.0000006600000000, -0.0000017000000000, 0.0015920100000000 ] - [ -0.0001666700000000, 0.0001358800000000, 0.0011391500000000 ] - [ -0.0007766900000000, 0.0004455400000000, 0.0005303200000000 ] - [ -0.0010417600000000, -0.0043847700000000, -0.0053923400000000 ] - [ 0.0000782700000000, -0.0011065700000000, 0.0020068000000000 ] - [ -0.0000025300000000, 0.0000112200000000, 0.0008501900000000 ] - [ -0.0040313300000000, -0.0024790300000000, -0.0033466800000000 ] - [ -0.0051860800000000, 0.0117169900000000, -0.0043350700000000 ] - [ 0.1177815000000000, -0.0336849300000000, -0.0205040300000000 ] - [ -0.0004448400000000, 0.0008941400000000, 0.0011292000000000 ] - [ 0.0019430700000000, 0.0003755800000000, 0.0024337400000000 ] - [ -0.0008619900000000, -0.0017995900000000, 0.0023653200000000 ] - [ 0.0001846100000000, 0.0001932200000000, 0.0008291200000000 ] - [ 0.0000714800000000, -0.0002674000000000, 0.0008463700000000 ] - [ -0.0002439600000000, 0.0000799900000000, 0.0008394800000000 ] - [ 0.0001666900000000, 0.0000978900000000, 0.0008688300000000 ] - [ 0.0000024400000000, -0.0001967300000000, 0.0008694900000000 ] - [ -0.0001703200000000, 0.0000969700000000, 0.0008675400000000 ] - [ 0.0002943900000000, 0.0000522600000000, 0.0008270100000000 ] - [ 0.0000041200000000, -0.0002607200000000, 0.0008487300000000 ] - [ -0.0002404400000000, 0.0002416700000000, 0.0008728500000000 ] - [ -0.0002550000000000, -0.0006121300000000, -0.0002424900000000 ] - [ -0.0033583000000000, 0.0013441200000000, 0.0034715300000000 ] - [ 0.0051449900000000, 0.0035034300000000, 0.0062443200000000 ] - [ -0.1843097100000000, 0.0337554100000000, 0.0410108900000000 ] - [ 0.0008553700000000, 0.0059561800000000, 0.0042376100000000 ] - [ 0.0135781700000000, -0.0088215500000000, 0.0037832000000000 ] - [ -0.0013337700000000, -0.0060122900000000, 0.0020925900000000 ] - [ 0.0412194600000000, -0.0186150200000000, -0.0184639300000000 ] - [ 0.0047219700000000, -0.0017495400000000, 0.0018052200000000 ] - [ 0.0009319400000000, 0.0003340200000000, -0.0007003300000000 ] - [ -0.0001752000000000, -0.0006730500000000, -0.0005853000000000 ] - [ -0.0007439100000000, 0.0006325600000000, -0.0008775300000000 ] - [ -0.0005845500000000, -0.0004951100000000, 0.0003582900000000 ] - [ -0.0000750800000000, 0.0007723300000000, 0.0003596900000000 ] - [ 0.0004968400000000, -0.0000826600000000, 0.0003380300000000 ] - [ -0.0062678100000000, 0.0071586000000000, 0.0026932600000000 ] - [ 0.0004392200000000, 0.0010472200000000, 0.0009141800000000 ] - [ 0.0022638700000000, -0.0014526200000000, 0.0021588500000000 ] - [ 0.0023675500000000, -0.0015848100000000, -0.0001380100000000 ] - [ 0.0057924000000000, 0.0150266900000000, 0.0057962900000000 ] - [ 0.0001006300000000, 0.0003175600000000, 0.0010780000000000 ] - [ 0.0016381500000000, 0.0010445500000000, -0.0024635000000000 ] - [ 0.0011581100000000, -0.0028870900000000, -0.0018817200000000 ] - [ -0.0016973700000000, -0.0005754800000000, -0.0022986400000000 ] - [ 0.0002058000000000, -0.0001956300000000, -0.0011971800000000 ] - [ -0.0002139800000000, -0.0000350200000000, -0.0010170800000000 ] - [ 0.0000704200000000, 0.0000989600000000, -0.0006445100000000 ] - [ 0.0002632800000000, 0.0000270300000000, -0.0000286400000000 ] - [ -0.0000828900000000, -0.0002560300000000, -0.0000327500000000 ] - [ -0.0001588200000000, 0.0002014000000000, -0.0000389100000000 ] - [ 0.0001656100000000, 0.0003037100000000, -0.0007813400000000 ] - [ 0.0001738000000000, -0.0002930700000000, -0.0007782600000000 ] - [ -0.0003424500000000, -0.0000072000000000, -0.0007802300000000 ] - [ 0.0003339300000000, 0.0000035900000000, -0.0007880800000000 ] - [ -0.0001646900000000, -0.0002917800000000, -0.0007885300000000 ] - [ -0.0001725800000000, 0.0002903600000000, -0.0007895600000000 ] - [ 0.0001186300000000, 0.0001541600000000, 0.0000062400000000 ] - [ 0.0000742900000000, -0.0001798600000000, 0.0000059400000000 ] - [ -0.0001899600000000, 0.0000258000000000, 0.0000066300000000 ] - [ 0.0000818500000000, 0.0003245000000000, -0.0006910000000000 ] - [ 0.0002395300000000, -0.0002352000000000, -0.0006875100000000 ] - [ -0.0003263000000000, -0.0000892000000000, -0.0006919900000000 ] - [ 0.0001996400000000, 0.0001574600000000, -0.0002649800000000 ] - [ 0.0000115900000000, -0.0002464900000000, -0.0002679700000000 ] - [ -0.0002251600000000, 0.0001166600000000, -0.0002589500000000 ] - [ 0.0002380200000000, 0.0001418300000000, -0.0003197900000000 ] - [ 0.0000030600000000, -0.0002771000000000, -0.0003199500000000 ] - [ -0.0002415100000000, 0.0001353200000000, -0.0003196600000000 ] - [ 0.0002971700000000, -0.0000983800000000, -0.0006918300000000 ] - [ -0.0002331300000000, -0.0002095300000000, -0.0006906600000000 ] - [ -0.0000642800000000, 0.0003051100000000, -0.0006913000000000 ] - [ 0.0002413900000000, 0.0000126200000000, 0.0000106200000000 ] - [ -0.0000977600000000, -0.0002024400000000, 0.0000089100000000 ] - [ -0.0001359000000000, 0.0001748000000000, 0.0000229000000000 ] - [ 0.0001690400000000, 0.0003944600000000, -0.0008139800000000 ] - [ 0.0001956000000000, -0.0003305700000000, -0.0008487400000000 ] - [ -0.0004168800000000, 0.0000998300000000, -0.0008491000000000 ] - [ -0.0029109400000000, -0.0004298200000000, 0.0001915100000000 ] - [ 0.0004078000000000, 0.0009846700000000, 0.0003455100000000 ] - [ 0.0017625200000000, -0.0014865200000000, 0.0002283600000000 ] - [ 0.0013575200000000, 0.0006183600000000, -0.0004411000000000 ] - [ -0.0000822000000000, -0.0018436500000000, -0.0007161800000000 ] - [ 0.0001430200000000, 0.0001260800000000, 0.0006702900000000 ] - [ 0.0001326700000000, 0.0002479800000000, -0.0006601700000000 ] - [ 0.0002543800000000, -0.0002234100000000, -0.0006477600000000 ] - [ -0.0002781500000000, -0.0001118400000000, -0.0006594500000000 ] - [ 0.0002453500000000, 0.0001443100000000, -0.0003217900000000 ] - [ 0.0000017000000000, -0.0002996200000000, -0.0003179300000000 ] - [ -0.0002614500000000, 0.0001474100000000, -0.0003178700000000 ] - [ -0.0002723000000000, 0.0004600800000000, -0.0018603700000000 ] - [ -0.0003486200000000, 0.0004562200000000, 0.0008406600000000 ] - [ 0.0000274200000000, 0.0000117300000000, -0.0009662000000000 ] - [ 0.0083583700000000, 0.0005004400000000, -0.0071619500000000 ] - [ -0.0009518600000000, -0.0047203300000000, -0.0095966600000000 ] - [ -0.0035032600000000, 0.0016037000000000, 0.0014776100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001431200000000, -0.0002094300000000, 0.0028452300000000 ] - [ -0.0001076600000000, -0.0000525200000000, 0.0036962000000000 ] - [ 0.0000189000000000, 0.0000154500000000, -0.0010098400000000 ] - [ 0.0000005700000000, -0.0000001500000000, -0.0009891000000000 ] - [ 0.0000019700000000, -0.0000006000000000, -0.0010137400000000 ] - [ -0.0000268600000000, 0.0000133400000000, -0.0006966100000000 ] - [ 0.0092976900000000, 0.0107054000000000, -0.0050290300000000 ] - [ -0.0002185100000000, -0.0000190000000000, -0.0041068800000000 ] - [ 0.0036030100000000, -0.0074480400000000, 0.0015884500000000 ] - [ -0.0235937400000000, -0.0024122900000000, 0.0355078400000000 ] - [ -0.0000027700000000, 0.0000006100000000, -0.0044293300000000 ] - [ -0.0000022100000000, 0.0000026000000000, -0.0036920900000000 ] - [ -0.0000002400000000, 0.0000025700000000, -0.0037021000000000 ] - [ 0.0001232000000000, 0.0000165000000000, -0.0042118000000000 ] - [ -0.0000886700000000, -0.0000734800000000, -0.0038160400000000 ] - [ -0.0007040400000000, -0.0024055900000000, 0.0074325500000000 ] - [ 0.0002906600000000, -0.0001870000000000, -0.0044102100000000 ] - [ -0.0000052300000000, -0.0000004600000000, -0.0043711600000000 ] - [ 0.0037627100000000, 0.0060342500000000, 0.0105327900000000 ] - [ 0.0024472200000000, -0.0053494300000000, 0.0108721600000000 ] - [ -0.0297350000000000, -0.0019712300000000, 0.0619548600000000 ] - [ -0.0016073200000000, 0.0012531700000000, -0.0020138500000000 ] - [ 0.0004739600000000, 0.0001226700000000, -0.0021033600000000 ] - [ 0.0003944300000000, -0.0015855900000000, -0.0017105700000000 ] - [ -0.0005487400000000, -0.0002531800000000, -0.0028780600000000 ] - [ 0.0000703000000000, 0.0006046400000000, -0.0029013800000000 ] - [ 0.0004887100000000, -0.0003532100000000, -0.0028702200000000 ] - [ -0.0005596400000000, -0.0003312700000000, -0.0028456500000000 ] - [ -0.0000057500000000, 0.0006470800000000, -0.0028456100000000 ] - [ 0.0005652600000000, -0.0003172800000000, -0.0028461100000000 ] - [ -0.0007954500000000, -0.0003096800000000, -0.0028112800000000 ] - [ 0.0001244800000000, 0.0008157300000000, -0.0027917600000000 ] - [ 0.0006506200000000, -0.0004898700000000, -0.0027957200000000 ] - [ -0.0020893200000000, 0.0062432900000000, -0.0065997000000000 ] - [ 0.0039680200000000, -0.0020353400000000, -0.0045259700000000 ] - [ -0.0046571500000000, -0.0042393800000000, -0.0071073100000000 ] - [ 0.1028475300000000, 0.0127352400000000, -0.1058902300000000 ] - [ -0.0033405600000000, -0.0080797400000000, -0.0085284700000000 ] - [ -0.0043221300000000, 0.0068535200000000, -0.0085305300000000 ] - [ 0.0014124600000000, 0.0037343700000000, -0.0043240600000000 ] - [ -0.0181309400000000, 0.0104892900000000, -0.0051439100000000 ] - [ -0.0046859900000000, 0.0001082900000000, -0.0043294600000000 ] - [ -0.0002418800000000, 0.0001698300000000, 0.0008938100000000 ] - [ 0.0004436100000000, 0.0001613300000000, 0.0010356400000000 ] - [ 0.0002667800000000, -0.0003290800000000, 0.0010356200000000 ] - [ -0.0015159900000000, -0.0018916600000000, 0.0018218700000000 ] - [ -0.0011502800000000, 0.0009183600000000, 0.0017895100000000 ] - [ 0.0011071500000000, -0.0008980500000000, 0.0018519700000000 ] - [ -0.0360420400000000, -0.0214402000000000, 0.0167163800000000 ] - [ 0.0010558100000000, -0.0048261300000000, -0.0055089500000000 ] - [ -0.0053781900000000, -0.0001835800000000, -0.0059332800000000 ] - [ 0.0022882400000000, 0.0011535000000000, -0.0043906000000000 ] - [ 0.0161349400000000, 0.0049431300000000, -0.0072190000000000 ] - [ -0.0017718300000000, 0.0012526400000000, -0.0045866000000000 ] - [ -0.0001588600000000, 0.0004941800000000, 0.0002696600000000 ] - [ 0.0000362700000000, -0.0002814100000000, 0.0003694400000000 ] - [ -0.0004920300000000, 0.0010063400000000, 0.0007037300000000 ] - [ -0.0010912400000000, -0.0001824400000000, 0.0015002800000000 ] - [ 0.0002829600000000, 0.0009106500000000, 0.0011325000000000 ] - [ 0.0006976300000000, -0.0007948700000000, 0.0012028700000000 ] - [ -0.0008909200000000, -0.0000275700000000, 0.0016414600000000 ] - [ 0.0004114800000000, 0.0007810700000000, 0.0016438800000000 ] - [ 0.0004589000000000, -0.0007572300000000, 0.0016465000000000 ] - [ -0.0004643600000000, -0.0006592100000000, 0.0008892900000000 ] - [ -0.0003367100000000, 0.0007249900000000, 0.0008852600000000 ] - [ 0.0007952300000000, -0.0000707900000000, 0.0008858300000000 ] - [ -0.0008032800000000, -0.0000632300000000, 0.0008817700000000 ] - [ 0.0003461900000000, 0.0007267400000000, 0.0008814700000000 ] - [ 0.0004540700000000, -0.0006609900000000, 0.0008805500000000 ] - [ -0.0005024800000000, -0.0007938600000000, 0.0016783500000000 ] - [ -0.0004352300000000, 0.0008318200000000, 0.0016778800000000 ] - [ 0.0009415000000000, -0.0000387300000000, 0.0016783800000000 ] - [ -0.0005836600000000, -0.0006671400000000, 0.0014829900000000 ] - [ -0.0002851800000000, 0.0008396700000000, 0.0014823800000000 ] - [ 0.0008715100000000, -0.0001711000000000, 0.0014903400000000 ] - [ -0.0009737500000000, 0.0000612500000000, 0.0019156200000000 ] - [ 0.0005584800000000, 0.0008313200000000, 0.0019052500000000 ] - [ 0.0004568700000000, -0.0008837000000000, 0.0019073000000000 ] - [ -0.0004265700000000, -0.0008509000000000, 0.0018515200000000 ] - [ -0.0005245500000000, 0.0007948700000000, 0.0018517600000000 ] - [ 0.0009511500000000, 0.0000555500000000, 0.0018521800000000 ] - [ -0.0008821500000000, -0.0001749100000000, 0.0014710800000000 ] - [ 0.0002898200000000, 0.0008518100000000, 0.0014712800000000 ] - [ 0.0005927900000000, -0.0006775700000000, 0.0014711200000000 ] - [ -0.0009699600000000, -0.0000195800000000, 0.0016333000000000 ] - [ 0.0004806800000000, 0.0008553200000000, 0.0016375800000000 ] - [ 0.0004991400000000, -0.0008358900000000, 0.0016363900000000 ] - [ -0.0005801800000000, -0.0007749100000000, 0.0009906300000000 ] - [ -0.0004168500000000, 0.0008752500000000, 0.0009886100000000 ] - [ 0.0009593600000000, -0.0000758700000000, 0.0010122600000000 ] - [ 0.0028344000000000, 0.0009239700000000, -0.0006765400000000 ] - [ -0.0006579100000000, -0.0032053100000000, -0.0010172600000000 ] - [ -0.0017526000000000, 0.0019165900000000, -0.0010145000000000 ] - [ -0.0017119500000000, -0.0010756300000000, 0.0018302100000000 ] - [ -0.0000731900000000, 0.0022725400000000, 0.0017965900000000 ] - [ 0.0018294200000000, -0.0009460300000000, 0.0018590800000000 ] - [ -0.0005994200000000, -0.0006149900000000, 0.0013949900000000 ] - [ -0.0002075900000000, 0.0008184500000000, 0.0013865700000000 ] - [ 0.0008230600000000, -0.0002087500000000, 0.0013814900000000 ] - [ -0.0009627400000000, 0.0000314800000000, 0.0018402400000000 ] - [ 0.0005085100000000, 0.0008143400000000, 0.0018403700000000 ] - [ 0.0004580600000000, -0.0008518800000000, 0.0018442300000000 ] - [ 0.0002541700000000, -0.0005615800000000, 0.0025175600000000 ] - [ -0.0005190100000000, 0.0001941100000000, 0.0031531800000000 ] - [ 0.0002117200000000, 0.0003794500000000, 0.0020582900000000 ] - [ -0.0102317900000000, -0.0005955600000000, 0.0086306500000000 ] - [ -0.0006722500000000, 0.0071308300000000, 0.0089386900000000 ] - [ 0.0008361200000000, -0.0089052800000000, 0.0096701800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001387000000000, 0.0002222500000000, -0.0028695600000000 ] - [ 0.0002544000000000, 0.0000716800000000, -0.0035302800000000 ] - [ -0.0000191600000000, -0.0000159200000000, 0.0010151500000000 ] - [ -0.0000006600000000, 0.0000003800000000, 0.0009928100000000 ] - [ -0.0000018700000000, 0.0000008100000000, 0.0010166500000000 ] - [ 0.0000269600000000, -0.0000138000000000, 0.0006967700000000 ] - [ -0.0093159200000000, -0.0107397000000000, 0.0043345400000000 ] - [ 0.0002214100000000, 0.0000194100000000, 0.0048403500000000 ] - [ -0.0036337900000000, 0.0075464400000000, -0.0007799100000000 ] - [ 0.0249379200000000, 0.0025637900000000, -0.0368803500000000 ] - [ 0.0000052700000000, -0.0000000200000000, 0.0037244700000000 ] - [ 0.0000038400000000, -0.0000016300000000, 0.0044331600000000 ] - [ -0.0000024100000000, -0.0000031000000000, 0.0044355300000000 ] - [ -0.0001244100000000, -0.0000165100000000, 0.0035032300000000 ] - [ 0.0000900800000000, 0.0000807600000000, 0.0030986500000000 ] - [ 0.0006597400000000, 0.0022622600000000, -0.0068807000000000 ] - [ -0.0002918400000000, 0.0001861400000000, 0.0051612200000000 ] - [ 0.0000015100000000, 0.0000006800000000, 0.0036591900000000 ] - [ -0.0038089200000000, -0.0060992500000000, -0.0105411000000000 ] - [ -0.0024773500000000, 0.0054000700000000, -0.0108782300000000 ] - [ 0.0300199800000000, 0.0020285600000000, -0.0624734600000000 ] - [ 0.0016045300000000, -0.0012379100000000, 0.0020324500000000 ] - [ -0.0004568000000000, -0.0001331200000000, 0.0021202600000000 ] - [ -0.0004119800000000, 0.0015735200000000, 0.0017368900000000 ] - [ 0.0005538300000000, 0.0002591900000000, 0.0028875600000000 ] - [ -0.0000692300000000, -0.0006055900000000, 0.0029096400000000 ] - [ -0.0004939200000000, 0.0003504200000000, 0.0028791600000000 ] - [ 0.0005584800000000, 0.0003287500000000, 0.0028552200000000 ] - [ 0.0000055500000000, -0.0006511100000000, 0.0028565400000000 ] - [ -0.0005651000000000, 0.0003218500000000, 0.0028562000000000 ] - [ 0.0008051200000000, 0.0003069400000000, 0.0028217900000000 ] - [ -0.0001315300000000, -0.0008186000000000, 0.0028016500000000 ] - [ -0.0006518100000000, 0.0004966700000000, 0.0028061300000000 ] - [ 0.0021131000000000, -0.0063217400000000, 0.0066586200000000 ] - [ -0.0040347400000000, 0.0020643500000000, 0.0045522000000000 ] - [ 0.0047522400000000, 0.0042927200000000, 0.0071780000000000 ] - [ -0.1047457500000000, -0.0127442000000000, 0.1078289700000000 ] - [ 0.0034387400000000, 0.0082498200000000, 0.0093809200000000 ] - [ 0.0043788100000000, -0.0070372700000000, 0.0093788600000000 ] - [ -0.0013733600000000, -0.0036345800000000, 0.0035409000000000 ] - [ 0.0183311000000000, -0.0106588800000000, 0.0041584700000000 ] - [ 0.0045760700000000, -0.0001328000000000, 0.0035463600000000 ] - [ 0.0003775900000000, -0.0001960400000000, -0.0016722600000000 ] - [ -0.0005344600000000, -0.0002650400000000, -0.0018164000000000 ] - [ -0.0003133300000000, 0.0004627200000000, -0.0018163700000000 ] - [ 0.0014765500000000, 0.0017720500000000, -0.0010478000000000 ] - [ 0.0010691400000000, -0.0008246200000000, -0.0010205400000000 ] - [ -0.0009757800000000, 0.0009268800000000, -0.0010781100000000 ] - [ 0.0355421500000000, 0.0213588100000000, -0.0170127500000000 ] - [ -0.0008276400000000, 0.0049215200000000, 0.0051435100000000 ] - [ 0.0053432800000000, -0.0000480900000000, 0.0055630700000000 ] - [ -0.0023415100000000, -0.0009092400000000, 0.0047700700000000 ] - [ -0.0157719300000000, -0.0049089200000000, 0.0077417200000000 ] - [ 0.0016091500000000, -0.0014057600000000, 0.0049648900000000 ] - [ 0.0003446500000000, -0.0006593100000000, 0.0000779500000000 ] - [ -0.0002657900000000, 0.0002019600000000, -0.0000187200000000 ] - [ 0.0005408000000000, -0.0007718500000000, -0.0003505500000000 ] - [ 0.0011612000000000, -0.0000522200000000, -0.0018805400000000 ] - [ -0.0005202700000000, -0.0008520500000000, -0.0015138500000000 ] - [ -0.0005308200000000, 0.0009730400000000, -0.0015836500000000 ] - [ 0.0007594000000000, 0.0000517700000000, -0.0008529200000000 ] - [ -0.0003229300000000, -0.0006789200000000, -0.0008544000000000 ] - [ -0.0004080500000000, 0.0006223300000000, -0.0008551800000000 ] - [ 0.0005181600000000, 0.0007961600000000, -0.0016879500000000 ] - [ 0.0004273500000000, -0.0008394600000000, -0.0016828200000000 ] - [ -0.0009455700000000, 0.0000495700000000, -0.0016853100000000 ] - [ 0.0009427000000000, 0.0000396000000000, -0.0016788100000000 ] - [ -0.0004387100000000, -0.0008369000000000, -0.0016789500000000 ] - [ -0.0005080200000000, 0.0008002700000000, -0.0016798100000000 ] - [ 0.0004516800000000, 0.0006618300000000, -0.0008879400000000 ] - [ 0.0003475500000000, -0.0007228900000000, -0.0008887500000000 ] - [ -0.0007962300000000, 0.0000600400000000, -0.0008873100000000 ] - [ 0.0004173600000000, 0.0008484800000000, -0.0018621200000000 ] - [ 0.0005264500000000, -0.0007866800000000, -0.0018615100000000 ] - [ -0.0009476400000000, -0.0000636400000000, -0.0018713300000000 ] - [ 0.0009305800000000, 0.0001688400000000, -0.0015477700000000 ] - [ -0.0003374700000000, -0.0009096300000000, -0.0015371200000000 ] - [ -0.0006337600000000, 0.0007324900000000, -0.0015390000000000 ] - [ 0.0005960200000000, 0.0006744800000000, -0.0014827600000000 ] - [ 0.0002852200000000, -0.0008530600000000, -0.0014819300000000 ] - [ -0.0008810800000000, 0.0001791100000000, -0.0014819500000000 ] - [ 0.0009302000000000, -0.0000557000000000, -0.0018492400000000 ] - [ -0.0005131900000000, -0.0007775000000000, -0.0018491000000000 ] - [ -0.0004178000000000, 0.0008324600000000, -0.0018484700000000 ] - [ 0.0008523400000000, 0.0000484300000000, -0.0008609900000000 ] - [ -0.0003949300000000, -0.0007642200000000, -0.0008640000000000 ] - [ -0.0004607000000000, 0.0007129400000000, -0.0008617300000000 ] - [ 0.0006208400000000, 0.0009018600000000, -0.0017739300000000 ] - [ 0.0005051700000000, -0.0009716000000000, -0.0017707000000000 ] - [ -0.0010957700000000, 0.0000481000000000, -0.0017972600000000 ] - [ -0.0027483800000000, -0.0009495200000000, -0.0000904800000000 ] - [ 0.0005851200000000, 0.0031565800000000, 0.0002450200000000 ] - [ 0.0017323800000000, -0.0018052600000000, 0.0002477000000000 ] - [ 0.0016781900000000, 0.0009427400000000, -0.0010397200000000 ] - [ -0.0000239100000000, -0.0021875700000000, -0.0010139100000000 ] - [ -0.0016972900000000, 0.0009799800000000, -0.0010714000000000 ] - [ 0.0004306400000000, 0.0007906200000000, -0.0017707800000000 ] - [ 0.0004456900000000, -0.0007631200000000, -0.0017633200000000 ] - [ -0.0008945000000000, -0.0000254900000000, -0.0017586500000000 ] - [ 0.0008976300000000, 0.0002048300000000, -0.0014725000000000 ] - [ -0.0002737500000000, -0.0008790300000000, -0.0014742100000000 ] - [ -0.0006293300000000, 0.0006786600000000, -0.0014777500000000 ] - [ -0.0000856100000000, 0.0004087400000000, -0.0021612300000000 ] - [ 0.0002986500000000, -0.0002664300000000, -0.0028043700000000 ] - [ -0.0001601400000000, -0.0001556900000000, -0.0016962500000000 ] - [ 0.0104260800000000, 0.0003805600000000, -0.0090813200000000 ] - [ 0.0004437700000000, -0.0072024100000000, -0.0094641500000000 ] - [ -0.0006842000000000, 0.0092377200000000, -0.0102062500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000047400000000, -0.0001738800000000, -0.0003910900000000 ] - [ -0.0037856400000000, -0.0012398300000000, -0.0025763400000000 ] - [ 0.0002629500000000, -0.0000408700000000, 0.0009280800000000 ] - [ -0.0000003900000000, 0.0000010600000000, 0.0003940600000000 ] - [ -0.0000004600000000, 0.0000004400000000, 0.0003984600000000 ] - [ 0.0000022200000000, -0.0000044100000000, 0.0002887600000000 ] - [ 0.0280220300000000, 0.0181640300000000, -0.0217182600000000 ] - [ -0.0008524800000000, -0.0007935000000000, 0.0006610600000000 ] - [ -0.0005088000000000, 0.0001481700000000, -0.0032927700000000 ] - [ -0.0146183100000000, -0.0010921200000000, 0.0076098100000000 ] - [ -0.0000136200000000, 0.0000021500000000, 0.0012154600000000 ] - [ 0.0000015900000000, -0.0000003200000000, 0.0019755900000000 ] - [ 0.0000176000000000, 0.0000015600000000, 0.0020509900000000 ] - [ -0.0004593000000000, 0.0005939200000000, 0.0012472800000000 ] - [ 0.0000329900000000, -0.0000164700000000, 0.0011370000000000 ] - [ 0.0016987700000000, 0.0001997900000000, -0.0020881200000000 ] - [ -0.0000744600000000, 0.0000856100000000, 0.0021725200000000 ] - [ -0.0000006300000000, -0.0000001000000000, 0.0012325900000000 ] - [ 0.0019825000000000, -0.0038610800000000, -0.0069527100000000 ] - [ -0.0098581100000000, 0.0004562000000000, -0.0136241400000000 ] - [ 0.0500090300000000, 0.0033634500000000, -0.0070616200000000 ] - [ 0.0029479400000000, 0.0008974600000000, -0.0025553100000000 ] - [ -0.0039351700000000, -0.0065082700000000, -0.0007417500000000 ] - [ -0.0031717700000000, 0.0067063000000000, 0.0011351000000000 ] - [ 0.0000772200000000, 0.0002532400000000, 0.0010135100000000 ] - [ 0.0002578900000000, -0.0002700500000000, 0.0009445400000000 ] - [ -0.0002659400000000, -0.0000034800000000, 0.0010066900000000 ] - [ 0.0002078400000000, 0.0001350500000000, 0.0011369600000000 ] - [ 0.0000131600000000, -0.0002496800000000, 0.0011353700000000 ] - [ -0.0002219900000000, 0.0001132600000000, 0.0011367300000000 ] - [ 0.0002879100000000, 0.0001317900000000, 0.0011272000000000 ] - [ -0.0000330200000000, -0.0003069500000000, 0.0011215000000000 ] - [ -0.0002506600000000, 0.0001712200000000, 0.0011208200000000 ] - [ 0.0004827600000000, -0.0020270300000000, 0.0023196100000000 ] - [ -0.0011656100000000, 0.0006802000000000, 0.0016761600000000 ] - [ 0.0013572400000000, 0.0011268200000000, 0.0022348600000000 ] - [ 0.0258957200000000, 0.0222941400000000, -0.0355966100000000 ] - [ 0.0023414500000000, 0.0041356700000000, 0.0030137800000000 ] - [ 0.0054190400000000, -0.0043761000000000, 0.0041331400000000 ] - [ 0.0027041500000000, 0.0012731500000000, 0.0016424500000000 ] - [ -0.0101675400000000, -0.0029611900000000, 0.0033333700000000 ] - [ 0.0000221600000000, 0.0001534600000000, 0.0012865600000000 ] - [ 0.0019825600000000, -0.0006990700000000, -0.0006398700000000 ] - [ -0.0003121900000000, -0.0004134500000000, 0.0006417700000000 ] - [ -0.0000692700000000, 0.0022124300000000, -0.0002552600000000 ] - [ 0.0066256200000000, 0.0091699400000000, -0.0051683300000000 ] - [ 0.0036256500000000, -0.0045697500000000, -0.0060628600000000 ] - [ -0.0061696800000000, -0.0005163800000000, -0.0003831500000000 ] - [ -0.0870850900000000, -0.0517337700000000, 0.0584705800000000 ] - [ -0.0041622300000000, 0.0074261700000000, 0.0055960000000000 ] - [ 0.0166450300000000, 0.0046249200000000, 0.0079719800000000 ] - [ -0.0005104400000000, 0.0001501900000000, 0.0037388800000000 ] - [ -0.0086572900000000, -0.0014564100000000, 0.0072694700000000 ] - [ -0.0006213200000000, -0.0003912300000000, 0.0018012400000000 ] - [ -0.0001968900000000, -0.0025144500000000, 0.0017279600000000 ] - [ -0.0004853700000000, -0.0003931400000000, 0.0019883700000000 ] - [ 0.0017895900000000, 0.0016975000000000, 0.0022267600000000 ] - [ 0.0015837500000000, 0.0008287600000000, -0.0011304100000000 ] - [ -0.0001786000000000, -0.0014961800000000, -0.0012018900000000 ] - [ -0.0003268800000000, -0.0001449000000000, 0.0000715200000000 ] - [ 0.0003729900000000, 0.0000157800000000, -0.0001163000000000 ] - [ -0.0000811600000000, -0.0003421200000000, -0.0001093700000000 ] - [ -0.0002204600000000, 0.0002473500000000, -0.0001212100000000 ] - [ 0.0001280000000000, 0.0002964100000000, -0.0009169800000000 ] - [ 0.0001750500000000, -0.0002803500000000, -0.0009235800000000 ] - [ -0.0003352200000000, -0.0000176700000000, -0.0009398700000000 ] - [ 0.0004146600000000, 0.0000106100000000, -0.0009051700000000 ] - [ -0.0001997700000000, -0.0003651500000000, -0.0009056400000000 ] - [ -0.0002185200000000, 0.0003570800000000, -0.0009061300000000 ] - [ 0.0001572500000000, 0.0002134900000000, -0.0001047300000000 ] - [ 0.0001086400000000, -0.0002422100000000, -0.0001054800000000 ] - [ -0.0002598800000000, 0.0000280200000000, -0.0001050200000000 ] - [ 0.0001263500000000, 0.0004100200000000, -0.0008222600000000 ] - [ 0.0002964400000000, -0.0003173900000000, -0.0008290600000000 ] - [ -0.0004132400000000, -0.0000907500000000, -0.0007892200000000 ] - [ 0.0001405500000000, 0.0001710000000000, -0.0002160900000000 ] - [ 0.0000614000000000, -0.0001192200000000, -0.0002546200000000 ] - [ -0.0000542200000000, 0.0000807100000000, -0.0002595300000000 ] - [ 0.0002902100000000, 0.0002223400000000, -0.0004853700000000 ] - [ 0.0000445200000000, -0.0003626400000000, -0.0004847700000000 ] - [ -0.0003379500000000, 0.0001407700000000, -0.0004838300000000 ] - [ 0.0003807300000000, -0.0000927400000000, -0.0008460000000000 ] - [ -0.0002706500000000, -0.0002828200000000, -0.0008464300000000 ] - [ -0.0001105400000000, 0.0003753300000000, -0.0008461100000000 ] - [ 0.0002996700000000, 0.0000313400000000, -0.0001098500000000 ] - [ -0.0001250500000000, -0.0002747400000000, -0.0001099700000000 ] - [ -0.0001730600000000, 0.0002419400000000, -0.0001093800000000 ] - [ 0.0002421300000000, 0.0003780000000000, -0.0009266700000000 ] - [ 0.0002175900000000, -0.0003926100000000, -0.0009234800000000 ] - [ -0.0004528200000000, 0.0000056800000000, -0.0009307900000000 ] - [ -0.0009132800000000, -0.0001572400000000, -0.0002210500000000 ] - [ 0.0000500000000000, 0.0009343400000000, -0.0002536200000000 ] - [ 0.0003866600000000, -0.0005227400000000, -0.0003840500000000 ] - [ 0.0005282400000000, 0.0002687300000000, -0.0002193600000000 ] - [ -0.0000386700000000, -0.0005653000000000, -0.0001638600000000 ] - [ -0.0005145100000000, 0.0003367800000000, -0.0002144900000000 ] - [ 0.0001251800000000, 0.0003834000000000, -0.0008330600000000 ] - [ 0.0002617300000000, -0.0002978100000000, -0.0008318500000000 ] - [ -0.0003917800000000, -0.0000800900000000, -0.0008299300000000 ] - [ 0.0003325200000000, 0.0001496900000000, -0.0004730700000000 ] - [ -0.0000379400000000, -0.0003626100000000, -0.0004736900000000 ] - [ -0.0002956800000000, 0.0002142100000000, -0.0004753400000000 ] - [ 0.0000682300000000, 0.0001181800000000, -0.0006420600000000 ] - [ 0.0000875700000000, -0.0001584200000000, -0.0008897900000000 ] - [ -0.0001434300000000, 0.0000233000000000, -0.0005395500000000 ] - [ 0.0028689900000000, 0.0000997500000000, -0.0027102100000000 ] - [ -0.0003773400000000, -0.0016212700000000, -0.0024226200000000 ] - [ -0.0003325500000000, 0.0022476500000000, -0.0028835100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000020500000000, 0.0001867400000000, 0.0003847600000000 ] - [ 0.0037760500000000, 0.0012269700000000, 0.0025798200000000 ] - [ -0.0002652700000000, 0.0000413200000000, -0.0009349800000000 ] - [ 0.0000003100000000, -0.0000009500000000, -0.0003982200000000 ] - [ 0.0000005900000000, -0.0000002200000000, -0.0004036800000000 ] - [ -0.0000022100000000, 0.0000042100000000, -0.0002929700000000 ] - [ -0.0283625300000000, -0.0189556600000000, 0.0218137700000000 ] - [ 0.0008560000000000, 0.0007926500000000, 0.0000491900000000 ] - [ 0.0004764500000000, -0.0000367100000000, 0.0041398600000000 ] - [ 0.0146361900000000, 0.0010706700000000, -0.0082890500000000 ] - [ 0.0000160400000000, -0.0000015100000000, -0.0019515200000000 ] - [ 0.0000000800000000, 0.0000012800000000, -0.0012658600000000 ] - [ -0.0000204900000000, -0.0000020700000000, -0.0013498400000000 ] - [ 0.0004598400000000, -0.0005974800000000, -0.0019859600000000 ] - [ -0.0000322700000000, 0.0000203200000000, -0.0018816800000000 ] - [ -0.0017519800000000, -0.0003204500000000, 0.0027494500000000 ] - [ 0.0000757900000000, -0.0000881800000000, -0.0014608100000000 ] - [ -0.0000032100000000, 0.0000003200000000, -0.0019757200000000 ] - [ -0.0019981400000000, 0.0038551300000000, 0.0070036400000000 ] - [ 0.0099147400000000, -0.0004171700000000, 0.0137858300000000 ] - [ -0.0503949000000000, -0.0040142500000000, 0.0080357000000000 ] - [ -0.0029554100000000, -0.0008745500000000, 0.0025555700000000 ] - [ 0.0039778000000000, 0.0065386500000000, 0.0007533700000000 ] - [ 0.0031830000000000, -0.0067774500000000, -0.0011238700000000 ] - [ -0.0000755900000000, -0.0002493000000000, -0.0010260400000000 ] - [ -0.0002573800000000, 0.0002734900000000, -0.0009578100000000 ] - [ 0.0002645500000000, -0.0000013100000000, -0.0010191000000000 ] - [ -0.0002129500000000, -0.0001405600000000, -0.0011496100000000 ] - [ -0.0000140600000000, 0.0002505700000000, -0.0011466500000000 ] - [ 0.0002267100000000, -0.0001105200000000, -0.0011488800000000 ] - [ -0.0002854200000000, -0.0001364100000000, -0.0011386000000000 ] - [ 0.0000275100000000, 0.0003109800000000, -0.0011334700000000 ] - [ 0.0002546000000000, -0.0001689200000000, -0.0011323700000000 ] - [ -0.0004840900000000, 0.0020123400000000, -0.0023209200000000 ] - [ 0.0011411700000000, -0.0006682800000000, -0.0016827000000000 ] - [ -0.0013344000000000, -0.0011174600000000, -0.0022375600000000 ] - [ -0.0258072600000000, -0.0220024300000000, 0.0359877600000000 ] - [ -0.0022500200000000, -0.0040202400000000, -0.0022296200000000 ] - [ -0.0053815700000000, 0.0042493900000000, -0.0033670200000000 ] - [ -0.0026903600000000, -0.0011914300000000, -0.0024584000000000 ] - [ 0.0103266500000000, 0.0026771000000000, -0.0040877700000000 ] - [ -0.0001508600000000, -0.0001864100000000, -0.0020942100000000 ] - [ -0.0018648600000000, 0.0006791100000000, -0.0001362200000000 ] - [ 0.0002295400000000, 0.0003170300000000, -0.0014146900000000 ] - [ 0.0000252400000000, -0.0020955600000000, -0.0005227300000000 ] - [ -0.0067124200000000, -0.0093612300000000, 0.0060056400000000 ] - [ -0.0037436200000000, 0.0047083100000000, 0.0069083200000000 ] - [ 0.0063257700000000, 0.0005599900000000, 0.0011372700000000 ] - [ 0.0875585800000000, 0.0533810300000000, -0.0604832300000000 ] - [ 0.0044339800000000, -0.0073651400000000, -0.0060213600000000 ] - [ -0.0169650100000000, -0.0049511200000000, -0.0084469100000000 ] - [ 0.0004734700000000, 0.0000878800000000, -0.0034112100000000 ] - [ 0.0089646400000000, 0.0013968300000000, -0.0067363900000000 ] - [ 0.0004492800000000, 0.0002370600000000, -0.0014523600000000 ] - [ 0.0003826100000000, 0.0023659400000000, -0.0013872700000000 ] - [ 0.0002606700000000, 0.0003037700000000, -0.0016366700000000 ] - [ -0.0017509900000000, -0.0014741400000000, -0.0018846300000000 ] - [ -0.0015275600000000, -0.0010698600000000, 0.0007614900000000 ] - [ -0.0000572000000000, 0.0015707400000000, 0.0008332800000000 ] - [ 0.0004946100000000, 0.0003206900000000, -0.0004457000000000 ] - [ -0.0005111900000000, 0.0000083500000000, 0.0009138000000000 ] - [ 0.0001726100000000, 0.0004503000000000, 0.0009078500000000 ] - [ 0.0002748100000000, -0.0003871700000000, 0.0009216100000000 ] - [ -0.0000773400000000, -0.0001645900000000, 0.0001279500000000 ] - [ -0.0000873100000000, 0.0001713400000000, 0.0001357800000000 ] - [ 0.0001910100000000, -0.0000037800000000, 0.0001502400000000 ] - [ -0.0002822000000000, -0.0000345600000000, 0.0001177200000000 ] - [ 0.0001102900000000, 0.0002610500000000, 0.0001176100000000 ] - [ 0.0001682400000000, -0.0002235400000000, 0.0001163600000000 ] - [ -0.0002117300000000, -0.0003509100000000, 0.0009046000000000 ] - [ -0.0001991400000000, 0.0003568300000000, 0.0009038800000000 ] - [ 0.0004115000000000, -0.0000070900000000, 0.0009054700000000 ] - [ -0.0002965500000000, -0.0002341600000000, 0.0004546400000000 ] - [ -0.0000580900000000, 0.0003765300000000, 0.0004616100000000 ] - [ 0.0003438600000000, -0.0001445100000000, 0.0004198200000000 ] - [ -0.0001901200000000, 0.0000592600000000, 0.0005959900000000 ] - [ 0.0001626400000000, 0.0000463500000000, 0.0006346200000000 ] - [ -0.0001200200000000, -0.0002371900000000, 0.0006401300000000 ] - [ -0.0001248200000000, -0.0004051500000000, 0.0008673500000000 ] - [ -0.0002873600000000, 0.0003110900000000, 0.0008677000000000 ] - [ 0.0004155000000000, 0.0000936100000000, 0.0008672400000000 ] - [ -0.0003392800000000, -0.0001384600000000, 0.0004795500000000 ] - [ 0.0000500300000000, 0.0003633600000000, 0.0004804300000000 ] - [ 0.0002894400000000, -0.0002258900000000, 0.0004805100000000 ] - [ -0.0004243600000000, -0.0000028000000000, 0.0008914100000000 ] - [ 0.0002141100000000, 0.0003721000000000, 0.0008928300000000 ] - [ 0.0002152900000000, -0.0003709600000000, 0.0008933600000000 ] - [ -0.0002064400000000, -0.0002580700000000, 0.0001540400000000 ] - [ -0.0001330600000000, 0.0003042900000000, 0.0001521800000000 ] - [ 0.0003250900000000, -0.0000338800000000, 0.0001568500000000 ] - [ 0.0010386800000000, 0.0001402900000000, -0.0005609300000000 ] - [ -0.0001321100000000, -0.0010288400000000, -0.0005312600000000 ] - [ -0.0004240700000000, 0.0006552000000000, -0.0003941500000000 ] - [ -0.0005743200000000, -0.0004066500000000, 0.0010191900000000 ] - [ -0.0000538800000000, 0.0006727200000000, 0.0009607000000000 ] - [ 0.0006600700000000, -0.0003123000000000, 0.0010136000000000 ] - [ -0.0002980200000000, -0.0002123400000000, 0.0004682300000000 ] - [ -0.0000256500000000, 0.0003592900000000, 0.0004661000000000 ] - [ 0.0003267600000000, -0.0001548400000000, 0.0004636700000000 ] - [ -0.0004050400000000, 0.0000860300000000, 0.0008536800000000 ] - [ 0.0002760800000000, 0.0003049000000000, 0.0008526000000000 ] - [ 0.0001286300000000, -0.0003935600000000, 0.0008547600000000 ] - [ 0.0001053600000000, -0.0002751100000000, 0.0010183100000000 ] - [ -0.0003111700000000, 0.0000869900000000, 0.0012665100000000 ] - [ 0.0001944100000000, 0.0002030900000000, 0.0009177700000000 ] - [ -0.0027819500000000, -0.0003328300000000, 0.0023237900000000 ] - [ 0.0001290200000000, 0.0016679000000000, 0.0020381500000000 ] - [ 0.0004892800000000, -0.0020552300000000, 0.0024957200000000 ]- atom: 49 displacement: [ -0.0049999999986914, 0.0086602540385999, 0.0000000000000000 ] forces: - [ 0.0006192400000000, -0.0010631100000000, 0.0013905300000000 ] - [ 0.0002375000000000, 0.0004656700000000, -0.0007091800000000 ] - [ -0.0002201800000000, 0.0002073100000000, 0.0007815100000000 ] - [ 0.0000012200000000, -0.0000027300000000, 0.0003017800000000 ] - [ -0.0000000100000000, 0.0000000900000000, 0.0003102800000000 ] - [ 0.0000050800000000, 0.0000203700000000, 0.0003144700000000 ] - [ -0.0030364400000000, 0.0149675900000000, -0.0064614900000000 ] - [ 0.0007572500000000, 0.0004536300000000, 0.0012716900000000 ] - [ 0.0080899600000000, -0.0172998400000000, -0.0151665300000000 ] - [ -0.0019659500000000, -0.0009612600000000, -0.0014595500000000 ] - [ 0.0000041000000000, -0.0000054000000000, 0.0009012400000000 ] - [ 0.0000020900000000, -0.0000016300000000, 0.0016445700000000 ] - [ -0.0000139600000000, 0.0000165300000000, 0.0017130000000000 ] - [ 0.0002121500000000, -0.0009736600000000, 0.0004766700000000 ] - [ 0.0000102900000000, -0.0000857000000000, 0.0011052700000000 ] - [ 0.0003980900000000, 0.0065833300000000, 0.0009602200000000 ] - [ 0.0000075400000000, -0.0000065700000000, 0.0015558900000000 ] - [ -0.0000017900000000, 0.0000026200000000, 0.0009185000000000 ] - [ 0.0067445200000000, -0.0071181700000000, -0.0104082700000000 ] - [ -0.0029500300000000, -0.0024080500000000, -0.0030406800000000 ] - [ -0.0116318600000000, 0.1129809800000000, -0.0968164900000000 ] - [ 0.0085122000000000, -0.0020398600000000, 0.0009142300000000 ] - [ -0.0056594400000000, -0.0043500300000000, -0.0027071600000000 ] - [ 0.0004406200000000, 0.0034276900000000, -0.0038589000000000 ] - [ 0.0000858900000000, 0.0001204300000000, 0.0008387900000000 ] - [ -0.0000390900000000, -0.0000513600000000, 0.0008452200000000 ] - [ -0.0000967400000000, -0.0000287600000000, 0.0008623900000000 ] - [ 0.0001691900000000, 0.0001068800000000, 0.0009029100000000 ] - [ 0.0000102100000000, -0.0002028000000000, 0.0009059300000000 ] - [ -0.0001790900000000, 0.0000944900000000, 0.0009048600000000 ] - [ 0.0001441800000000, 0.0001192100000000, 0.0009223600000000 ] - [ 0.0000257700000000, -0.0001850300000000, 0.0009108100000000 ] - [ -0.0001737000000000, 0.0000737600000000, 0.0009092900000000 ] - [ -0.0002618800000000, 0.0001359800000000, 0.0005086700000000 ] - [ 0.0006875200000000, -0.0002147000000000, 0.0006795800000000 ] - [ -0.0005510000000000, -0.0001439800000000, 0.0004796900000000 ] - [ 0.0043349800000000, -0.0081216100000000, -0.0001734500000000 ] - [ 0.0000143400000000, 0.0029864000000000, 0.0031239700000000 ] - [ 0.0005303900000000, 0.0000307400000000, 0.0013353200000000 ] - [ 0.0012329500000000, 0.0038660900000000, -0.0001401300000000 ] - [ -0.0056010200000000, 0.0455541400000000, -0.0165572800000000 ] - [ -0.0054695000000000, 0.0025836700000000, -0.0001000400000000 ] - [ -0.0005789000000000, -0.0006290900000000, 0.0002377100000000 ] - [ -0.0015134700000000, -0.0007043300000000, -0.0008977800000000 ] - [ 0.0005493700000000, 0.0012168400000000, -0.0002371000000000 ] - [ 0.0060381100000000, 0.0076004700000000, -0.0043490800000000 ] - [ 0.0007998800000000, -0.0051538300000000, 0.0009336100000000 ] - [ -0.0045748000000000, 0.0032303700000000, -0.0070596200000000 ] - [ -0.0024238500000000, -0.1626067100000000, 0.1452115100000000 ] - [ 0.0003606100000000, 0.0142975500000000, 0.0050913700000000 ] - [ 0.0040306400000000, -0.0027409000000000, 0.0040789800000000 ] - [ -0.0003615400000000, 0.0000007700000000, 0.0014806300000000 ] - [ 0.0032299800000000, -0.0084591800000000, -0.0101135300000000 ] - [ 0.0004474100000000, -0.0011092700000000, 0.0039036800000000 ] - [ -0.0018886300000000, -0.0016416700000000, 0.0041077800000000 ] - [ -0.0033407400000000, 0.0044459100000000, 0.0034613600000000 ] - [ 0.0036381100000000, 0.0017609100000000, 0.0042772000000000 ] - [ 0.0011829200000000, 0.0006362800000000, -0.0001678600000000 ] - [ 0.0001102600000000, -0.0001333100000000, 0.0005740400000000 ] - [ -0.0015718400000000, 0.0012409300000000, -0.0011951400000000 ] - [ 0.0001418800000000, 0.0000978600000000, 0.0000467000000000 ] - [ -0.0000711700000000, -0.0001060700000000, 0.0000482400000000 ] - [ -0.0000878500000000, 0.0001529400000000, 0.0000726800000000 ] - [ 0.0001480900000000, 0.0002235100000000, -0.0008257300000000 ] - [ 0.0001437500000000, -0.0002396700000000, -0.0008435700000000 ] - [ -0.0002734700000000, -0.0000089900000000, -0.0008238400000000 ] - [ 0.0003456600000000, 0.0000059400000000, -0.0008003000000000 ] - [ -0.0001689900000000, -0.0003023500000000, -0.0008002600000000 ] - [ -0.0001803300000000, 0.0002999600000000, -0.0008015500000000 ] - [ 0.0001195600000000, 0.0001581000000000, -0.0000029500000000 ] - [ 0.0000773200000000, -0.0001832100000000, -0.0000036800000000 ] - [ -0.0001941800000000, 0.0000250600000000, -0.0000023800000000 ] - [ 0.0000677600000000, 0.0003441100000000, -0.0007050100000000 ] - [ 0.0002579700000000, -0.0002213100000000, -0.0006840700000000 ] - [ -0.0003215900000000, -0.0001167000000000, -0.0007072500000000 ] - [ 0.0001647900000000, 0.0000457800000000, -0.0002781400000000 ] - [ -0.0000408700000000, -0.0001836000000000, -0.0002751200000000 ] - [ -0.0002410800000000, 0.0000755700000000, -0.0002593400000000 ] - [ 0.0002512500000000, 0.0001577200000000, -0.0003477900000000 ] - [ 0.0000118100000000, -0.0002972600000000, -0.0003466000000000 ] - [ -0.0002608700000000, 0.0001363700000000, -0.0003475600000000 ] - [ 0.0003100100000000, -0.0000968300000000, -0.0007141700000000 ] - [ -0.0002383300000000, -0.0002196900000000, -0.0007134000000000 ] - [ -0.0000715300000000, 0.0003153000000000, -0.0007128100000000 ] - [ 0.0002140800000000, 0.0000341100000000, -0.0000167900000000 ] - [ -0.0000762300000000, -0.0002036800000000, -0.0000183800000000 ] - [ -0.0001351900000000, 0.0001642400000000, -0.0000153600000000 ] - [ 0.0001531200000000, 0.0002740500000000, -0.0007777900000000 ] - [ 0.0001593000000000, -0.0002698200000000, -0.0007782100000000 ] - [ -0.0003142600000000, -0.0000036600000000, -0.0007792800000000 ] - [ 0.0006026700000000, -0.0004420200000000, -0.0009003200000000 ] - [ -0.0001314900000000, -0.0006398800000000, -0.0007211600000000 ] - [ -0.0004365100000000, 0.0000342900000000, -0.0008028300000000 ] - [ -0.0000635600000000, 0.0000860000000000, -0.0001085300000000 ] - [ 0.0000507000000000, 0.0000334500000000, -0.0000047500000000 ] - [ 0.0000425600000000, 0.0000264300000000, -0.0000600500000000 ] - [ 0.0000877300000000, 0.0003541300000000, -0.0007366700000000 ] - [ 0.0002608500000000, -0.0002443900000000, -0.0007434300000000 ] - [ -0.0003494600000000, -0.0000947400000000, -0.0007376700000000 ] - [ 0.0002488100000000, 0.0001346700000000, -0.0003390700000000 ] - [ -0.0000090800000000, -0.0002846200000000, -0.0003403700000000 ] - [ -0.0002409000000000, 0.0001505400000000, -0.0003442900000000 ] - [ 0.0002678500000000, 0.0001850600000000, -0.0002242500000000 ] - [ 0.0000506100000000, -0.0003183700000000, -0.0002634300000000 ] - [ -0.0003380800000000, 0.0001355400000000, -0.0002705700000000 ] - [ -0.0000898100000000, -0.0001002000000000, -0.0003236200000000 ] - [ 0.0001076600000000, 0.0000918800000000, -0.0001326300000000 ] - [ 0.0004899500000000, 0.0000493100000000, -0.0001609300000000 ]- atom: 49 displacement: [ 0.0049999999986914, -0.0086602540385999, 0.0000000000000000 ] forces: - [ -0.0006202200000000, 0.0010650300000000, -0.0013762000000000 ] - [ -0.0002335400000000, -0.0004652200000000, 0.0007148500000000 ] - [ 0.0002215600000000, -0.0002087300000000, -0.0007810800000000 ] - [ -0.0000012000000000, 0.0000027300000000, -0.0003037500000000 ] - [ 0.0000001900000000, 0.0000001000000000, -0.0003132700000000 ] - [ -0.0000048900000000, -0.0000203900000000, -0.0003154700000000 ] - [ 0.0028477600000000, -0.0148620100000000, 0.0058153300000000 ] - [ -0.0007578900000000, -0.0004559100000000, -0.0005512300000000 ] - [ -0.0080638800000000, 0.0172143000000000, 0.0157999400000000 ] - [ 0.0020325200000000, 0.0009702500000000, 0.0007183900000000 ] - [ -0.0000014700000000, 0.0000058600000000, -0.0016278400000000 ] - [ -0.0000003800000000, 0.0000022000000000, -0.0009253300000000 ] - [ 0.0000112900000000, -0.0000169200000000, -0.0010015200000000 ] - [ -0.0002163200000000, 0.0009771200000000, -0.0012120600000000 ] - [ -0.0000097900000000, 0.0000889700000000, -0.0018369700000000 ] - [ -0.0004056000000000, -0.0066534200000000, -0.0002547100000000 ] - [ -0.0000055400000000, 0.0000038800000000, -0.0008373800000000 ] - [ -0.0000020600000000, -0.0000020000000000, -0.0016512800000000 ] - [ -0.0067239500000000, 0.0071483300000000, 0.0104777200000000 ] - [ 0.0028982800000000, 0.0023649200000000, 0.0030242200000000 ] - [ 0.0128129700000000, -0.1119864900000000, 0.0936584500000000 ] - [ -0.0085171200000000, 0.0020334700000000, -0.0009407500000000 ] - [ 0.0056468900000000, 0.0043253400000000, 0.0026928000000000 ] - [ -0.0004546800000000, -0.0033811800000000, 0.0038448500000000 ] - [ -0.0000845100000000, -0.0001175200000000, -0.0008440700000000 ] - [ 0.0000398800000000, 0.0000545600000000, -0.0008519700000000 ] - [ 0.0000958300000000, 0.0000244700000000, -0.0008685200000000 ] - [ -0.0001728500000000, -0.0001117200000000, -0.0009087300000000 ] - [ -0.0000110700000000, 0.0002020900000000, -0.0009104500000000 ] - [ 0.0001825800000000, -0.0000910400000000, -0.0009102700000000 ] - [ -0.0001412800000000, -0.0001229000000000, -0.0009266900000000 ] - [ -0.0000304900000000, 0.0001880800000000, -0.0009157000000000 ] - [ 0.0001766600000000, -0.0000715800000000, -0.0009138000000000 ] - [ 0.0002567400000000, -0.0001331900000000, -0.0005168200000000 ] - [ -0.0006932100000000, 0.0002177700000000, -0.0006873900000000 ] - [ 0.0005567400000000, 0.0001420900000000, -0.0004867600000000 ] - [ -0.0045731500000000, 0.0080476200000000, 0.0010984800000000 ] - [ 0.0000597100000000, -0.0029047200000000, -0.0023541500000000 ] - [ -0.0004766200000000, -0.0001537000000000, -0.0005481300000000 ] - [ -0.0011489000000000, -0.0036779400000000, -0.0006681900000000 ] - [ 0.0056008500000000, -0.0447127400000000, 0.0153537000000000 ] - [ 0.0052989300000000, -0.0026076100000000, -0.0007111800000000 ] - [ 0.0007049900000000, 0.0005934700000000, -0.0010132000000000 ] - [ 0.0014282300000000, 0.0006194900000000, 0.0001257100000000 ] - [ -0.0005859100000000, -0.0010950800000000, -0.0005392300000000 ] - [ -0.0060485300000000, -0.0077247000000000, 0.0051337000000000 ] - [ -0.0008615700000000, 0.0052248300000000, -0.0001826900000000 ] - [ 0.0046993000000000, -0.0032125100000000, 0.0078908000000000 ] - [ 0.0013077800000000, 0.1611225400000000, -0.1422306200000000 ] - [ -0.0001911300000000, -0.0143632500000000, -0.0054743500000000 ] - [ -0.0040138700000000, 0.0025403800000000, -0.0044399900000000 ] - [ 0.0003025500000000, 0.0002476300000000, -0.0011099800000000 ] - [ -0.0029383300000000, 0.0083274600000000, 0.0105649600000000 ] - [ -0.0006322000000000, 0.0009415100000000, -0.0035577400000000 ] - [ 0.0020484600000000, 0.0014432200000000, -0.0037096400000000 ] - [ 0.0030988000000000, -0.0044886400000000, -0.0030666100000000 ] - [ -0.0035481300000000, -0.0015257400000000, -0.0038845400000000 ] - [ -0.0011120900000000, -0.0008687000000000, -0.0002023400000000 ] - [ -0.0003462800000000, 0.0001879200000000, -0.0009447800000000 ] - [ 0.0017437300000000, -0.0010682700000000, 0.0008309500000000 ] - [ -0.0002789300000000, -0.0000742600000000, 0.0007488200000000 ] - [ 0.0001627100000000, 0.0002134200000000, 0.0007482300000000 ] - [ 0.0001421900000000, -0.0002926900000000, 0.0007258200000000 ] - [ -0.0000966100000000, -0.0000905100000000, 0.0000332600000000 ] - [ -0.0000554600000000, 0.0001292000000000, 0.0000524400000000 ] - [ 0.0001278000000000, -0.0000122400000000, 0.0000305900000000 ] - [ -0.0002107400000000, -0.0000298500000000, 0.0000096500000000 ] - [ 0.0000785600000000, 0.0001960800000000, 0.0000091000000000 ] - [ 0.0001289300000000, -0.0001646000000000, 0.0000086600000000 ] - [ -0.0001728800000000, -0.0002940300000000, 0.0007999500000000 ] - [ -0.0001669400000000, 0.0002962000000000, 0.0007992700000000 ] - [ 0.0003441700000000, -0.0000041200000000, 0.0008000300000000 ] - [ -0.0002368500000000, -0.0001663500000000, 0.0003333600000000 ] - [ -0.0000182000000000, 0.0002783600000000, 0.0003122200000000 ] - [ 0.0002499700000000, -0.0001187400000000, 0.0003338200000000 ] - [ -0.0002123400000000, 0.0001844200000000, 0.0006544300000000 ] - [ 0.0002639800000000, 0.0001091100000000, 0.0006515900000000 ] - [ 0.0000670700000000, -0.0002304100000000, 0.0006358600000000 ] - [ -0.0000846500000000, -0.0003389000000000, 0.0007260100000000 ] - [ -0.0002537200000000, 0.0002438400000000, 0.0007259000000000 ] - [ 0.0003365200000000, 0.0000981300000000, 0.0007273600000000 ] - [ -0.0002660600000000, -0.0001343200000000, 0.0003433900000000 ] - [ 0.0000167200000000, 0.0002979700000000, 0.0003431100000000 ] - [ 0.0002491900000000, -0.0001639100000000, 0.0003428200000000 ] - [ -0.0003370500000000, -0.0000054500000000, 0.0007952800000000 ] - [ 0.0001646500000000, 0.0002993100000000, 0.0007981400000000 ] - [ 0.0001763600000000, -0.0002918600000000, 0.0007962100000000 ] - [ -0.0001166000000000, -0.0001527400000000, 0.0000025000000000 ] - [ -0.0000739200000000, 0.0001800300000000, 0.0000042100000000 ] - [ 0.0001849300000000, -0.0000245400000000, 0.0000026300000000 ] - [ -0.0004650300000000, 0.0004251600000000, 0.0001098700000000 ] - [ 0.0000423900000000, 0.0005295000000000, -0.0000715900000000 ] - [ 0.0003866500000000, 0.0001052700000000, 0.0000149300000000 ] - [ 0.0000131900000000, -0.0002241900000000, 0.0009050300000000 ] - [ -0.0001414900000000, 0.0000775400000000, 0.0007982800000000 ] - [ 0.0001060100000000, -0.0000045400000000, 0.0008568000000000 ] - [ -0.0002591000000000, -0.0001808300000000, 0.0003672100000000 ] - [ -0.0000233100000000, 0.0003035700000000, 0.0003729900000000 ] - [ 0.0002817900000000, -0.0001402500000000, 0.0003666300000000 ] - [ -0.0003195000000000, 0.0001010400000000, 0.0007160400000000 ] - [ 0.0002464300000000, 0.0002251900000000, 0.0007155300000000 ] - [ 0.0000729200000000, -0.0003283900000000, 0.0007200200000000 ] - [ -0.0000910800000000, -0.0003390800000000, 0.0005992600000000 ] - [ -0.0002732300000000, 0.0002433800000000, 0.0006407300000000 ] - [ 0.0003843100000000, 0.0000923600000000, 0.0006466600000000 ] - [ 0.0001542100000000, -0.0001390400000000, -0.0000446400000000 ] - [ -0.0003486800000000, -0.0000311900000000, -0.0002380400000000 ] - [ -0.0003238400000000, 0.0001242100000000, -0.0002079000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004550400000000, 0.0014301600000000, 0.0002647300000000 ] - [ -0.0000792900000000, -0.0002397300000000, 0.0043177700000000 ] - [ 0.0000816700000000, 0.0000962500000000, -0.0022791200000000 ] - [ -0.0000000700000000, -0.0000007000000000, -0.0012782800000000 ] - [ 0.0000005400000000, -0.0000000500000000, -0.0012940100000000 ] - [ -0.0000085800000000, -0.0000845100000000, -0.0014224400000000 ] - [ -0.0097236200000000, -0.0111933800000000, 0.0333331400000000 ] - [ -0.0002954800000000, -0.0001999700000000, -0.0034164000000000 ] - [ -0.0039202600000000, 0.0079754700000000, 0.0227474300000000 ] - [ 0.0131755100000000, 0.0015094400000000, -0.0025500000000000 ] - [ -0.0000076400000000, 0.0000005000000000, -0.0056027900000000 ] - [ -0.0000028600000000, 0.0000069900000000, -0.0049198500000000 ] - [ 0.0000040600000000, 0.0000066900000000, -0.0050923300000000 ] - [ -0.0000583800000000, 0.0000377700000000, -0.0050189200000000 ] - [ 0.0000818300000000, 0.0002984300000000, -0.0053729900000000 ] - [ -0.0073349000000000, -0.0207334700000000, -0.0081735500000000 ] - [ -0.0000384100000000, 0.0000331900000000, -0.0048740400000000 ] - [ -0.0000045500000000, -0.0000071500000000, -0.0056807400000000 ] - [ -0.0027862000000000, 0.0039311300000000, 0.0184390600000000 ] - [ 0.0044247200000000, -0.0006930200000000, 0.0167421900000000 ] - [ -0.0211068500000000, -0.1117528700000000, 0.2102371000000000 ] - [ -0.0141012700000000, 0.0035019200000000, 0.0006321900000000 ] - [ 0.0077819600000000, 0.0078964400000000, 0.0029412000000000 ] - [ 0.0053195200000000, -0.0134704800000000, 0.0010708000000000 ] - [ -0.0004806600000000, -0.0004564800000000, -0.0035530800000000 ] - [ -0.0001373000000000, 0.0006377600000000, -0.0035955000000000 ] - [ 0.0006681600000000, -0.0001697400000000, -0.0035292900000000 ] - [ -0.0007139200000000, -0.0004365400000000, -0.0037314600000000 ] - [ -0.0000197700000000, 0.0008333400000000, -0.0037309000000000 ] - [ 0.0007336600000000, -0.0003985400000000, -0.0037302400000000 ] - [ -0.0007151200000000, -0.0003986700000000, -0.0037151800000000 ] - [ 0.0000255900000000, 0.0008292500000000, -0.0036816100000000 ] - [ 0.0006962800000000, -0.0004516400000000, -0.0036726100000000 ] - [ -0.0009091000000000, -0.0004542100000000, -0.0030297900000000 ] - [ -0.0022365700000000, 0.0024606000000000, -0.0033775800000000 ] - [ 0.0025653100000000, -0.0006353700000000, -0.0034106300000000 ] - [ -0.0248448200000000, -0.0176345800000000, 0.0172324200000000 ] - [ -0.0022897900000000, -0.0050645400000000, -0.0053382000000000 ] - [ -0.0040147700000000, 0.0035297400000000, -0.0049164700000000 ] - [ -0.0004314100000000, -0.0005632000000000, -0.0049715500000000 ] - [ 0.0056445800000000, -0.0250718000000000, -0.0077988100000000 ] - [ 0.0000448000000000, -0.0011104000000000, -0.0051696900000000 ] - [ -0.0022291200000000, 0.0017473200000000, -0.0002962800000000 ] - [ 0.0024542600000000, 0.0007705800000000, 0.0001329800000000 ] - [ -0.0001509200000000, -0.0022719700000000, -0.0001995100000000 ] - [ -0.0105975800000000, -0.0142475200000000, 0.0092933300000000 ] - [ -0.0094611900000000, 0.0080082500000000, 0.0096348400000000 ] - [ 0.0094028000000000, -0.0073024400000000, 0.0103863400000000 ] - [ 0.0590278600000000, 0.1960956100000000, -0.3065961600000000 ] - [ 0.0043832600000000, -0.0118551000000000, -0.0150228800000000 ] - [ -0.0110702200000000, 0.0002151100000000, -0.0150103900000000 ] - [ 0.0048179500000000, 0.0014305700000000, -0.0065351300000000 ] - [ 0.0103242000000000, -0.0020707900000000, 0.0447092400000000 ] - [ -0.0017010400000000, 0.0051439200000000, -0.0067902200000000 ] - [ 0.0016499300000000, 0.0053352900000000, -0.0058086300000000 ] - [ 0.0039689400000000, -0.0047655700000000, -0.0057521900000000 ] - [ -0.0050538200000000, -0.0007255600000000, -0.0057499800000000 ] - [ -0.0026276200000000, -0.0014949600000000, 0.0011603800000000 ] - [ -0.0001724400000000, 0.0025806200000000, 0.0010307800000000 ] - [ 0.0027818100000000, -0.0014387900000000, 0.0013679700000000 ] - [ -0.0011755000000000, -0.0000789100000000, 0.0019792600000000 ] - [ 0.0005189300000000, 0.0010232700000000, 0.0019668900000000 ] - [ 0.0006422900000000, -0.0009583300000000, 0.0019728800000000 ] - [ -0.0005006700000000, -0.0007588400000000, 0.0013346700000000 ] - [ -0.0004105600000000, 0.0007971800000000, 0.0013248400000000 ] - [ 0.0008925200000000, -0.0000535400000000, 0.0013258000000000 ] - [ -0.0010670400000000, -0.0000810600000000, 0.0012710200000000 ] - [ 0.0004627600000000, 0.0009633100000000, 0.0012707100000000 ] - [ 0.0006008900000000, -0.0008808800000000, 0.0012696300000000 ] - [ -0.0006395200000000, -0.0010056800000000, 0.0020575600000000 ] - [ -0.0005496500000000, 0.0010563100000000, 0.0020568500000000 ] - [ 0.0011935900000000, -0.0000517000000000, 0.0020575700000000 ] - [ -0.0007352600000000, -0.0009235700000000, 0.0019332900000000 ] - [ -0.0004319400000000, 0.0010937900000000, 0.0019356000000000 ] - [ 0.0011707800000000, -0.0001704700000000, 0.0019547100000000 ] - [ -0.0008941000000000, 0.0001503500000000, 0.0021319400000000 ] - [ 0.0005742500000000, 0.0007413100000000, 0.0020865600000000 ] - [ 0.0003606500000000, -0.0008525900000000, 0.0021021500000000 ] - [ -0.0005922600000000, -0.0011002600000000, 0.0023815800000000 ] - [ -0.0006581400000000, 0.0010622800000000, 0.0023824000000000 ] - [ 0.0012490000000000, 0.0000367200000000, 0.0023826600000000 ] - [ -0.0011688600000000, -0.0001932800000000, 0.0019908900000000 ] - [ 0.0004167500000000, 0.0011094400000000, 0.0019908100000000 ] - [ 0.0007518600000000, -0.0009159700000000, 0.0019913100000000 ] - [ -0.0011703700000000, -0.0000433400000000, 0.0020606200000000 ] - [ 0.0005487700000000, 0.0010486100000000, 0.0020695100000000 ] - [ 0.0006289600000000, -0.0009937200000000, 0.0020612600000000 ] - [ -0.0006063300000000, -0.0008877400000000, 0.0012680600000000 ] - [ -0.0004618100000000, 0.0009713100000000, 0.0012695700000000 ] - [ 0.0010656900000000, -0.0000843100000000, 0.0012719700000000 ] - [ -0.0020894500000000, 0.0010893600000000, 0.0019376400000000 ] - [ 0.0011029600000000, 0.0021975600000000, 0.0014752200000000 ] - [ 0.0026052400000000, -0.0007062200000000, 0.0025711600000000 ] - [ -0.0005269100000000, -0.0015229400000000, 0.0020882900000000 ] - [ -0.0008756400000000, 0.0012036700000000, 0.0017219000000000 ] - [ 0.0012136800000000, -0.0001176600000000, 0.0017932500000000 ] - [ -0.0007247800000000, -0.0008814900000000, 0.0019351200000000 ] - [ -0.0004015300000000, 0.0010287900000000, 0.0019568900000000 ] - [ 0.0011100000000000, -0.0002029800000000, 0.0019366500000000 ] - [ -0.0012247200000000, 0.0000399100000000, 0.0023462300000000 ] - [ 0.0006461900000000, 0.0010391300000000, 0.0023432200000000 ] - [ 0.0005796600000000, -0.0010862200000000, 0.0023611000000000 ] - [ -0.0007396600000000, -0.0010313900000000, 0.0021950600000000 ] - [ -0.0005705700000000, 0.0010667400000000, 0.0023121500000000 ] - [ 0.0015496500000000, -0.0002450900000000, 0.0023101200000000 ] - [ -0.0008980600000000, -0.0006712100000000, 0.0011672100000000 ] - [ -0.0008753300000000, 0.0007667000000000, 0.0010372400000000 ] - [ -0.0001750700000000, -0.0009349100000000, 0.0013744900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004532500000000, -0.0014321200000000, -0.0002815200000000 ] - [ 0.0000966200000000, 0.0002481400000000, -0.0043074600000000 ] - [ -0.0000822300000000, -0.0000965500000000, 0.0022749500000000 ] - [ -0.0000001000000000, 0.0000006200000000, 0.0012786700000000 ] - [ -0.0000004300000000, 0.0000001900000000, 0.0012932800000000 ] - [ 0.0000084200000000, 0.0000854400000000, 0.0014265400000000 ] - [ 0.0086736600000000, 0.0099687300000000, -0.0332986600000000 ] - [ 0.0003014100000000, 0.0002023300000000, 0.0041558100000000 ] - [ 0.0038987200000000, -0.0079342900000000, -0.0219444900000000 ] - [ -0.0131788500000000, -0.0015181000000000, 0.0017920400000000 ] - [ 0.0000101800000000, 0.0000000900000000, 0.0048845800000000 ] - [ 0.0000043800000000, -0.0000061200000000, 0.0056482100000000 ] - [ -0.0000069000000000, -0.0000076100000000, 0.0058120700000000 ] - [ 0.0000558200000000, -0.0000382300000000, 0.0042968700000000 ] - [ -0.0000826100000000, -0.0002988900000000, 0.0046423000000000 ] - [ 0.0073771500000000, 0.0208949600000000, 0.0089214800000000 ] - [ 0.0000416600000000, -0.0000379800000000, 0.0056016800000000 ] - [ 0.0000003800000000, 0.0000072300000000, 0.0049555400000000 ] - [ 0.0027919600000000, -0.0039620700000000, -0.0185217400000000 ] - [ -0.0044426400000000, 0.0006923500000000, -0.0168402400000000 ] - [ 0.0228725500000000, 0.1212689200000000, -0.2205766200000000 ] - [ 0.0140223400000000, -0.0034960400000000, -0.0005932200000000 ] - [ -0.0077331900000000, -0.0078571200000000, -0.0029044000000000 ] - [ -0.0053033800000000, 0.0133838900000000, -0.0010296100000000 ] - [ 0.0004847900000000, 0.0004603100000000, 0.0035547700000000 ] - [ 0.0001367900000000, -0.0006371200000000, 0.0035963000000000 ] - [ -0.0006711700000000, 0.0001670300000000, 0.0035303800000000 ] - [ 0.0007116300000000, 0.0004317200000000, 0.0037316800000000 ] - [ 0.0000181100000000, -0.0008355300000000, 0.0037324500000000 ] - [ -0.0007312100000000, 0.0004031400000000, 0.0037309500000000 ] - [ 0.0007188700000000, 0.0003952200000000, 0.0037165600000000 ] - [ -0.0000308000000000, -0.0008274800000000, 0.0036820600000000 ] - [ -0.0006941900000000, 0.0004548400000000, 0.0036733500000000 ] - [ 0.0009128900000000, 0.0004697700000000, 0.0030172000000000 ] - [ 0.0022562500000000, -0.0024880600000000, 0.0033749700000000 ] - [ -0.0025871100000000, 0.0006383600000000, 0.0034042400000000 ] - [ 0.0249662300000000, 0.0178900900000000, -0.0164964400000000 ] - [ 0.0023870900000000, 0.0051894800000000, 0.0061570900000000 ] - [ 0.0040762100000000, -0.0036797900000000, 0.0057352000000000 ] - [ 0.0004836400000000, 0.0006958900000000, 0.0041887400000000 ] - [ -0.0055397400000000, 0.0248949400000000, 0.0071624500000000 ] - [ -0.0001792400000000, 0.0010871800000000, 0.0043813900000000 ] - [ 0.0023419700000000, -0.0017624700000000, -0.0004883600000000 ] - [ -0.0025346800000000, -0.0008634000000000, -0.0009216900000000 ] - [ 0.0001054500000000, 0.0023844100000000, -0.0005880400000000 ] - [ 0.0105056900000000, 0.0140394400000000, -0.0084183500000000 ] - [ 0.0092735800000000, -0.0078430900000000, -0.0087668100000000 ] - [ -0.0091860100000000, 0.0072423900000000, -0.0094890800000000 ] - [ -0.0599678700000000, -0.2046477900000000, 0.3164244100000000 ] - [ -0.0041366700000000, 0.0120210200000000, 0.0146111900000000 ] - [ 0.0111130900000000, -0.0003913500000000, 0.0146237400000000 ] - [ -0.0049227500000000, -0.0012019800000000, 0.0069537600000000 ] - [ -0.0103585600000000, 0.0021641500000000, -0.0453288500000000 ] - [ 0.0015528100000000, -0.0053498700000000, 0.0072094800000000 ] - [ -0.0014665300000000, -0.0054898900000000, 0.0061464100000000 ] - [ -0.0041922100000000, 0.0046952900000000, 0.0060904100000000 ] - [ 0.0050997400000000, 0.0009491400000000, 0.0060922100000000 ] - [ 0.0026853900000000, 0.0012514100000000, -0.0015358400000000 ] - [ -0.0000662200000000, -0.0025099600000000, -0.0014072000000000 ] - [ -0.0025982200000000, 0.0016124900000000, -0.0017419800000000 ] - [ 0.0010395600000000, 0.0001024300000000, -0.0011870400000000 ] - [ -0.0004287000000000, -0.0009173100000000, -0.0011738600000000 ] - [ -0.0005883800000000, 0.0008197300000000, -0.0011775700000000 ] - [ 0.0005542300000000, 0.0008945900000000, -0.0021289500000000 ] - [ 0.0005001000000000, -0.0009111000000000, -0.0021179700000000 ] - [ -0.0010418900000000, 0.0000326600000000, -0.0021208100000000 ] - [ 0.0012041000000000, 0.0000573500000000, -0.0020638700000000 ] - [ -0.0005542300000000, -0.0010717900000000, -0.0020639900000000 ] - [ -0.0006538700000000, 0.0010180300000000, -0.0020646700000000 ] - [ 0.0005866500000000, 0.0008708900000000, -0.0012633800000000 ] - [ 0.0004606200000000, -0.0009445800000000, -0.0012640300000000 ] - [ -0.0010450900000000, 0.0000724600000000, -0.0012627100000000 ] - [ 0.0005667200000000, 0.0011019900000000, -0.0023081000000000 ] - [ 0.0006717300000000, -0.0010375900000000, -0.0023103100000000 ] - [ -0.0012434600000000, -0.0000649300000000, -0.0023314600000000 ] - [ 0.0008509200000000, 0.0000801700000000, -0.0017615300000000 ] - [ -0.0003532400000000, -0.0008204400000000, -0.0017157000000000 ] - [ -0.0005387100000000, 0.0007011800000000, -0.0017311400000000 ] - [ 0.0007600700000000, 0.0009211200000000, -0.0020070500000000 ] - [ 0.0004172300000000, -0.0011181000000000, -0.0020067100000000 ] - [ -0.0011761600000000, 0.0001978400000000, -0.0020065700000000 ] - [ 0.0012137700000000, -0.0000379400000000, -0.0023644800000000 ] - [ -0.0006390300000000, -0.0010324200000000, -0.0023639800000000 ] - [ -0.0005750200000000, 0.0010681900000000, -0.0023640000000000 ] - [ 0.0010480400000000, 0.0000716300000000, -0.0012848700000000 ] - [ -0.0004609900000000, -0.0009536300000000, -0.0012925700000000 ] - [ -0.0005881200000000, 0.0008667700000000, -0.0012831100000000 ] - [ 0.0006443900000000, 0.0010111700000000, -0.0020456000000000 ] - [ 0.0005479200000000, -0.0010637700000000, -0.0020458500000000 ] - [ -0.0011980000000000, 0.0000564800000000, -0.0020508300000000 ] - [ 0.0022510900000000, -0.0011163200000000, -0.0027413400000000 ] - [ -0.0012029400000000, -0.0023334500000000, -0.0022798400000000 ] - [ -0.0026863800000000, 0.0008549300000000, -0.0033866700000000 ] - [ 0.0004774800000000, 0.0013952700000000, -0.0012933100000000 ] - [ 0.0007908500000000, -0.0010979100000000, -0.0009250400000000 ] - [ -0.0010697300000000, 0.0001386800000000, -0.0009940600000000 ] - [ 0.0005532600000000, 0.0010548300000000, -0.0023062400000000 ] - [ 0.0006391200000000, -0.0009693900000000, -0.0023292100000000 ] - [ -0.0011777500000000, -0.0000319700000000, -0.0023093000000000 ] - [ 0.0011566800000000, 0.0001959300000000, -0.0019725800000000 ] - [ -0.0004102500000000, -0.0011011300000000, -0.0019714500000000 ] - [ -0.0007494000000000, 0.0009107800000000, -0.0019891400000000 ] - [ 0.0009206100000000, 0.0008787400000000, -0.0018220800000000 ] - [ 0.0003472500000000, -0.0011457900000000, -0.0019369200000000 ] - [ -0.0015112700000000, 0.0004775400000000, -0.0019389500000000 ] - [ 0.0009595500000000, 0.0004413000000000, -0.0015294200000000 ] - [ 0.0006437600000000, -0.0007065000000000, -0.0014010300000000 ] - [ 0.0003417100000000, 0.0011057000000000, -0.0017354900000000 ]