# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c3bcaea-5815-45fa-97b8-0ccec1c5084c/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 La(ClO4)3 / P6_3/m (176) / materials id 768419](https://mdr.nims.go.jp/datasets/528785f4-be9a-47f9-a340-1d4bf37fef16) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.443381750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.721690860000000, 8.178208480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.903946990000000 ] # c points: - symbol: La # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 138.905470 - symbol: Cl # 3 coordinates: [ 0.386345370000000, 0.293095780000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.906750390000000, 0.613654630000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.706904220000000, 0.093249610000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.293095780000000, 0.906750390000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.093249610000000, 0.386345370000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.613654630000000, 0.706904220000000, 0.250000000000000 ] mass: 35.453000 - symbol: O # 9 coordinates: [ 0.214064630000000, 0.195775940000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.557865490000000, 0.531738340000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.455627860000000, 0.257610150000000, 0.949436380000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.455627860000000, 0.257610150000000, 0.550563620000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.468261660000000, 0.026127140000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.801982290000000, 0.544372140000000, 0.550563620000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.801982290000000, 0.544372140000000, 0.949436380000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.981711310000000, 0.785935370000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.742389850000000, 0.198017710000000, 0.949436380000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.742389850000000, 0.198017710000000, 0.550563620000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.195775940000000, 0.981711310000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.026127140000000, 0.557865490000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.973872860000000, 0.442134510000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.804224060000000, 0.018288690000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.257610150000000, 0.801982290000000, 0.449436380000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.257610150000000, 0.801982290000000, 0.050563620000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.018288690000000, 0.214064630000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.198017710000000, 0.455627860000000, 0.050563620000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.198017710000000, 0.455627860000000, 0.449436380000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.531738340000000, 0.973872860000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.544372140000000, 0.742389850000000, 0.050563620000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.544372140000000, 0.742389850000000, 0.449436380000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.442134510000000, 0.468261660000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.785935370000000, 0.804224060000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.105894268226528, 0.061138084170188, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122276168728827, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.169378214556090 ] # c*unit_cell: lattice: - [ 9.443381750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.721690860000000, 8.178208480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.903946990000000 ] # c points: - symbol: La # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.386345370000000, 0.293095780000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.906750390000000, 0.613654630000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.706904220000000, 0.093249610000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.293095780000000, 0.906750390000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.093249610000000, 0.386345370000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.613654630000000, 0.706904220000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.214064630000000, 0.195775940000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.557865490000000, 0.531738340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.455627860000000, 0.257610150000000, 0.949436380000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.455627860000000, 0.257610150000000, 0.550563620000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.468261660000000, 0.026127140000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.801982290000000, 0.544372140000000, 0.550563620000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.801982290000000, 0.544372140000000, 0.949436380000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.981711310000000, 0.785935370000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.742389850000000, 0.198017710000000, 0.949436380000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.742389850000000, 0.198017710000000, 0.550563620000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.195775940000000, 0.981711310000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.026127140000000, 0.557865490000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.973872860000000, 0.442134510000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.804224060000000, 0.018288690000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.257610150000000, 0.801982290000000, 0.449436380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.257610150000000, 0.801982290000000, 0.050563620000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.018288690000000, 0.214064630000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.198017710000000, 0.455627860000000, 0.050563620000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.198017710000000, 0.455627860000000, 0.449436380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.531738340000000, 0.973872860000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.544372140000000, 0.742389850000000, 0.050563620000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.544372140000000, 0.742389850000000, 0.449436380000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.442134510000000, 0.468261660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.785935370000000, 0.804224060000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 9.443381750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.721690860000000, 8.178208480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.807893979999999 ] # c points: - symbol: La # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.386345370000000, 0.293095780000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.386345370000000, 0.293095780000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.906750390000000, 0.613654630000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.906750390000000, 0.613654630000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.706904220000000, 0.093249610000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.706904220000000, 0.093249610000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.293095780000000, 0.906750390000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.293095780000000, 0.906750390000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 13 coordinates: [ 0.093249610000000, 0.386345370000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.093249610000000, 0.386345370000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.613654630000000, 0.706904220000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.613654630000000, 0.706904220000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.214064630000000, 0.195775940000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.214064630000000, 0.195775940000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.557865490000000, 0.531738340000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.557865490000000, 0.531738340000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.455627860000000, 0.257610150000000, 0.474718190000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.455627860000000, 0.257610150000000, 0.974718190000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.455627860000000, 0.257610150000000, 0.275281810000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.455627860000000, 0.257610150000000, 0.775281810000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.468261660000000, 0.026127140000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.468261660000000, 0.026127140000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.801982290000000, 0.544372140000000, 0.275281810000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.801982290000000, 0.544372140000000, 0.775281810000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.801982290000000, 0.544372140000000, 0.474718190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.801982290000000, 0.544372140000000, 0.974718190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.981711310000000, 0.785935370000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.981711310000000, 0.785935370000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.742389850000000, 0.198017710000000, 0.474718190000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.742389850000000, 0.198017710000000, 0.974718190000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.742389850000000, 0.198017710000000, 0.275281810000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.742389850000000, 0.198017710000000, 0.775281810000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.195775940000000, 0.981711310000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.195775940000000, 0.981711310000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.026127140000000, 0.557865490000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.026127140000000, 0.557865490000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.973872860000000, 0.442134510000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.973872860000000, 0.442134510000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.804224060000000, 0.018288690000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.804224060000000, 0.018288690000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.257610150000000, 0.801982290000000, 0.224718190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.257610150000000, 0.801982290000000, 0.724718190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.257610150000000, 0.801982290000000, 0.025281810000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.257610150000000, 0.801982290000000, 0.525281810000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.018288690000000, 0.214064630000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.018288690000000, 0.214064630000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.198017710000000, 0.455627860000000, 0.025281810000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.198017710000000, 0.455627860000000, 0.525281810000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.198017710000000, 0.455627860000000, 0.224718190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.198017710000000, 0.455627860000000, 0.724718190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.531738340000000, 0.973872860000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.531738340000000, 0.973872860000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.544372140000000, 0.742389850000000, 0.025281810000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.544372140000000, 0.742389850000000, 0.525281810000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.544372140000000, 0.742389850000000, 0.224718190000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.544372140000000, 0.742389850000000, 0.724718190000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.442134510000000, 0.468261660000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.442134510000000, 0.468261660000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.785935370000000, 0.804224060000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.785935370000000, 0.804224060000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 63displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0898441100000000, -0.0001613800000000, 0.0000000000000000 ] - [ -0.0095659900000000, 0.0000154300000000, 0.0000000000000000 ] - [ 0.0062264100000000, 0.0000277900000000, 0.0000338800000000 ] - [ 0.0062264100000000, 0.0000277900000000, -0.0000338800000000 ] - [ 0.0208491800000000, -0.0057652400000000, -0.0325575600000000 ] - [ 0.0208491800000000, -0.0057652400000000, 0.0325575600000000 ] - [ -0.0002261600000000, 0.0055566200000000, 0.0073940900000000 ] - [ -0.0002261600000000, 0.0055566200000000, -0.0073940900000000 ] - [ 0.0001700600000000, -0.0192966000000000, 0.0252154000000000 ] - [ 0.0001700600000000, -0.0192966000000000, -0.0252154000000000 ] - [ 0.0029122700000000, 0.0178282400000000, 0.0000000000000000 ] - [ -0.0019016800000000, 0.0025133600000000, 0.0000000000000000 ] - [ 0.0566809400000000, -0.0018957900000000, 0.0000000000000000 ] - [ 0.0028686300000000, 0.0010248200000000, 0.0000000000000000 ] - [ 0.0130730800000000, -0.0392478400000000, 0.0000000000000000 ] - [ -0.0001417200000000, -0.0032470800000000, 0.0000000000000000 ] - [ -0.0054046800000000, -0.0005895600000000, 0.0039612800000000 ] - [ -0.0054046800000000, -0.0005895600000000, -0.0039612800000000 ] - [ 0.0069374900000000, 0.0081953400000000, 0.0000000000000000 ] - [ -0.0001937700000000, 0.0016440600000000, 0.0000000000000000 ] - [ 0.0027299100000000, 0.0002644200000000, 0.0117093000000000 ] - [ 0.0011920200000000, 0.0050517800000000, -0.0025834700000000 ] - [ 0.0011920200000000, 0.0050517800000000, 0.0025834700000000 ] - [ 0.0027299100000000, 0.0002644200000000, -0.0117093000000000 ] - [ -0.0004196200000000, -0.0027429900000000, 0.0000000000000000 ] - [ 0.0009015100000000, -0.0006901900000000, 0.0000000000000000 ] - [ 0.0013202500000000, -0.0002791100000000, -0.0008873300000000 ] - [ 0.0011937500000000, 0.0006675200000000, 0.0025219200000000 ] - [ 0.0011937500000000, 0.0006675200000000, -0.0025219200000000 ] - [ 0.0013202500000000, -0.0002791100000000, 0.0008873300000000 ] - [ -0.0000298900000000, -0.0018153500000000, -0.0004915600000000 ] - [ -0.0000298900000000, -0.0018153500000000, 0.0004915600000000 ] - [ 0.0015959200000000, -0.0008408200000000, -0.0088285500000000 ] - [ 0.0060599200000000, 0.0022769200000000, 0.0016184000000000 ] - [ 0.0060599200000000, 0.0022769200000000, -0.0016184000000000 ] - [ 0.0015959200000000, -0.0008408200000000, 0.0088285500000000 ] - [ 0.0018633800000000, -0.0035445300000000, 0.0000000000000000 ] - [ 0.0011581200000000, -0.0008526000000000, 0.0000000000000000 ] - [ 0.0012762200000000, -0.0018572200000000, -0.0009488000000000 ] - [ 0.0012762200000000, -0.0018572200000000, 0.0009488000000000 ] - [ -0.0052387400000000, 0.0097928200000000, 0.0000000000000000 ] - [ -0.0014849100000000, -0.0000462800000000, 0.0000000000000000 ] - [ -0.0022260400000000, 0.0035304800000000, -0.0034430900000000 ] - [ -0.0022260400000000, 0.0035304800000000, 0.0034430900000000 ] - [ 0.0002363800000000, -0.0038762700000000, 0.0028495400000000 ] - [ 0.0005175500000000, -0.0003898300000000, 0.0006526700000000 ] - [ 0.0002363800000000, -0.0038762700000000, -0.0028495400000000 ] - [ 0.0005175500000000, -0.0003898300000000, -0.0006526700000000 ] - [ -0.0086247500000000, 0.0028257000000000, 0.0000000000000000 ] - [ -0.0007240700000000, -0.0001686000000000, 0.0000000000000000 ] - [ -0.0118711900000000, -0.0050033300000000, 0.0088278300000000 ] - [ -0.0008874800000000, -0.0003743200000000, 0.0004444900000000 ] - [ -0.0118711900000000, -0.0050033300000000, -0.0088278300000000 ] - [ -0.0008874800000000, -0.0003743200000000, -0.0004444900000000 ] - [ 0.0049007900000000, 0.0089397400000000, -0.0031207100000000 ] - [ 0.0049007900000000, 0.0089397400000000, 0.0031207100000000 ] - [ -0.0067953400000000, 0.0060717900000000, -0.0063116200000000 ] - [ -0.0002079500000000, 0.0008480000000000, -0.0001348000000000 ] - [ -0.0067953400000000, 0.0060717900000000, 0.0063116200000000 ] - [ -0.0002079500000000, 0.0008480000000000, 0.0001348000000000 ] - [ -0.0058182400000000, 0.0067858300000000, 0.0040589700000000 ] - [ -0.0058182400000000, 0.0067858300000000, -0.0040589700000000 ] - [ 0.0017505500000000, 0.0082226900000000, 0.0000000000000000 ] - [ 0.0003905500000000, 0.0006682900000000, 0.0000000000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0896168500000000, -0.0001587800000000, 0.0000000000000000 ] - [ 0.0095815600000000, 0.0000182300000000, 0.0000000000000000 ] - [ -0.0062618800000000, 0.0000235700000000, 0.0000351800000000 ] - [ -0.0062618800000000, 0.0000235700000000, -0.0000351800000000 ] - [ -0.0213467100000000, 0.0062898100000000, 0.0327660800000000 ] - [ -0.0213467100000000, 0.0062898100000000, -0.0327660800000000 ] - [ 0.0007705900000000, -0.0055233700000000, -0.0075766200000000 ] - [ 0.0007705900000000, -0.0055233700000000, 0.0075766200000000 ] - [ -0.0003872700000000, 0.0186085100000000, -0.0251466200000000 ] - [ -0.0003872700000000, 0.0186085100000000, 0.0251466200000000 ] - [ -0.0023851500000000, -0.0170188400000000, 0.0000000000000000 ] - [ 0.0021672600000000, -0.0018464400000000, 0.0000000000000000 ] - [ -0.0568158000000000, 0.0019481000000000, 0.0000000000000000 ] - [ -0.0036193500000000, -0.0010856800000000, 0.0000000000000000 ] - [ -0.0128151000000000, 0.0389610500000000, 0.0000000000000000 ] - [ 0.0005808800000000, 0.0026691400000000, 0.0000000000000000 ] - [ 0.0056510700000000, 0.0008927700000000, -0.0039627700000000 ] - [ 0.0056510700000000, 0.0008927700000000, 0.0039627700000000 ] - [ -0.0076751600000000, -0.0078564200000000, 0.0000000000000000 ] - [ -0.0001163400000000, -0.0016858100000000, 0.0000000000000000 ] - [ -0.0027277800000000, -0.0002584200000000, -0.0115202700000000 ] - [ -0.0015167300000000, -0.0051734800000000, 0.0023551800000000 ] - [ -0.0015167300000000, -0.0051734800000000, -0.0023551800000000 ] - [ -0.0027277800000000, -0.0002584200000000, 0.0115202700000000 ] - [ 0.0004846600000000, 0.0023728100000000, 0.0000000000000000 ] - [ -0.0007208400000000, 0.0004504300000000, 0.0000000000000000 ] - [ -0.0012708500000000, 0.0002998500000000, 0.0007587000000000 ] - [ -0.0012070700000000, -0.0006926100000000, -0.0028144000000000 ] - [ -0.0012070700000000, -0.0006926100000000, 0.0028144000000000 ] - [ -0.0012708500000000, 0.0002998500000000, -0.0007587000000000 ] - [ 0.0001828300000000, 0.0014708000000000, 0.0005356800000000 ] - [ 0.0001828300000000, 0.0014708000000000, -0.0005356800000000 ] - [ -0.0016048600000000, 0.0008574200000000, 0.0090540800000000 ] - [ -0.0059407700000000, -0.0024516900000000, -0.0016913000000000 ] - [ -0.0059407700000000, -0.0024516900000000, 0.0016913000000000 ] - [ -0.0016048600000000, 0.0008574200000000, -0.0090540800000000 ] - [ -0.0015100000000000, 0.0034609900000000, 0.0000000000000000 ] - [ -0.0007422700000000, 0.0007560300000000, 0.0000000000000000 ] - [ -0.0013061400000000, 0.0015656200000000, 0.0009633800000000 ] - [ -0.0013061400000000, 0.0015656200000000, -0.0009633800000000 ] - [ 0.0062380700000000, -0.0091234900000000, 0.0000000000000000 ] - [ 0.0016249500000000, 0.0003277200000000, 0.0000000000000000 ] - [ 0.0018366900000000, -0.0034604800000000, 0.0034563000000000 ] - [ 0.0018366900000000, -0.0034604800000000, -0.0034563000000000 ] - [ -0.0002636600000000, 0.0037953700000000, -0.0025886000000000 ] - [ -0.0005147400000000, 0.0003749600000000, -0.0004336300000000 ] - [ -0.0002636600000000, 0.0037953700000000, 0.0025886000000000 ] - [ -0.0005147400000000, 0.0003749600000000, 0.0004336300000000 ] - [ 0.0084227700000000, -0.0024301000000000, 0.0000000000000000 ] - [ 0.0006103500000000, 0.0005612300000000, 0.0000000000000000 ] - [ 0.0118473400000000, 0.0049631400000000, -0.0090113700000000 ] - [ 0.0009129900000000, 0.0003915400000000, -0.0006694100000000 ] - [ 0.0118473400000000, 0.0049631400000000, 0.0090113700000000 ] - [ 0.0009129900000000, 0.0003915400000000, 0.0006694100000000 ] - [ -0.0050861500000000, -0.0086877100000000, 0.0031120600000000 ] - [ -0.0050861500000000, -0.0086877100000000, -0.0031120600000000 ] - [ 0.0068123200000000, -0.0060846400000000, 0.0061004700000000 ] - [ 0.0001887000000000, -0.0008422200000000, -0.0000893400000000 ] - [ 0.0068123200000000, -0.0060846400000000, -0.0061004700000000 ] - [ 0.0001887000000000, -0.0008422200000000, 0.0000893400000000 ] - [ 0.0061284800000000, -0.0067406200000000, -0.0040845000000000 ] - [ 0.0061284800000000, -0.0067406200000000, 0.0040845000000000 ] - [ -0.0020471200000000, -0.0085885800000000, 0.0000000000000000 ] - [ -0.0006730200000000, -0.0009678000000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1157275000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0289555300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004018200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003060600000000 ] - [ -0.0228601400000000, 0.0077612400000000, 0.0370706500000000 ] - [ 0.0221417700000000, -0.0071918000000000, 0.0368865600000000 ] - [ 0.0181515000000000, 0.0159168400000000, 0.0370706500000000 ] - [ -0.0172991600000000, -0.0155794300000000, 0.0368865600000000 ] - [ 0.0047086400000000, -0.0236780800000000, 0.0370706500000000 ] - [ -0.0048426000000000, 0.0227712300000000, 0.0368865600000000 ] - [ 0.0002412700000000, 0.0004170700000000, -0.0124367000000000 ] - [ 0.0001407400000000, 0.0003225600000000, 0.0123529700000000 ] - [ -0.0004818300000000, 0.0000004100000000, -0.0124367000000000 ] - [ -0.0003497100000000, -0.0000393900000000, 0.0123529700000000 ] - [ 0.0002405600000000, -0.0004174800000000, -0.0124367000000000 ] - [ 0.0002089700000000, -0.0002831600000000, 0.0123529700000000 ] - [ 0.0062672100000000, 0.0011049400000000, -0.0054132500000000 ] - [ -0.0060541700000000, -0.0008070800000000, -0.0054257100000000 ] - [ -0.0001650900000000, 0.0000337300000000, 0.0035423800000000 ] - [ -0.0001520000000000, -0.0000363000000000, -0.0028312900000000 ] - [ -0.0024127300000000, -0.0005100200000000, -0.0122555100000000 ] - [ -0.0007785300000000, 0.0057713600000000, -0.0013641300000000 ] - [ 0.0003589300000000, -0.0059470600000000, -0.0011153800000000 ] - [ 0.0024734500000000, 0.0004956700000000, -0.0125063200000000 ] - [ 0.0000533400000000, -0.0001598400000000, 0.0035423800000000 ] - [ 0.0001074400000000, -0.0001134900000000, -0.0028312900000000 ] - [ -0.0053297700000000, 0.0026626800000000, -0.0011153800000000 ] - [ -0.0008074600000000, -0.0023899100000000, -0.0125063200000000 ] - [ 0.0007646700000000, 0.0023445000000000, -0.0122555100000000 ] - [ 0.0053874100000000, -0.0022114600000000, -0.0013641300000000 ] - [ -0.0021767000000000, -0.0059800300000000, -0.0054132500000000 ] - [ 0.0023281300000000, 0.0056466000000000, -0.0054257100000000 ] - [ 0.0016480600000000, -0.0018344800000000, -0.0122555100000000 ] - [ -0.0046088800000000, -0.0035599100000000, -0.0013641300000000 ] - [ 0.0049708400000000, 0.0032843700000000, -0.0011153800000000 ] - [ -0.0016659900000000, 0.0018942400000000, -0.0125063200000000 ] - [ 0.0001584100000000, -0.0000305100000000, 0.0022750300000000 ] - [ 0.0001796800000000, -0.0000213600000000, -0.0020004500000000 ] - [ -0.0103900400000000, -0.0014126800000000, -0.0045212900000000 ] - [ 0.0102312800000000, 0.0010987500000000, -0.0045103800000000 ] - [ 0.0001117500000000, 0.0001261100000000, 0.0035423800000000 ] - [ 0.0000445700000000, 0.0001497900000000, -0.0028312900000000 ] - [ -0.0040905100000000, 0.0048750900000000, -0.0054132500000000 ] - [ 0.0037260400000000, -0.0048395200000000, -0.0054257100000000 ] - [ 0.0005105200000000, -0.0037129700000000, 0.0068782000000000 ] - [ -0.0010423100000000, 0.0025229500000000, -0.0059019000000000 ] - [ -0.0005321700000000, 0.0036311500000000, 0.0065719100000000 ] - [ 0.0010370600000000, -0.0025384400000000, -0.0061354300000000 ] - [ -0.0000527800000000, 0.0001524400000000, 0.0022750300000000 ] - [ -0.0000713400000000, 0.0001662900000000, -0.0020004500000000 ] - [ -0.0028785800000000, -0.0022764500000000, 0.0065719100000000 ] - [ 0.0016798200000000, 0.0021673400000000, -0.0061354300000000 ] - [ 0.0029602600000000, 0.0022986100000000, 0.0068782000000000 ] - [ -0.0016637900000000, -0.0021641400000000, -0.0059019000000000 ] - [ 0.0039716000000000, 0.0097043800000000, -0.0045212900000000 ] - [ -0.0041641000000000, -0.0094099200000000, -0.0045103800000000 ] - [ 0.0034107500000000, -0.0013547000000000, 0.0065719100000000 ] - [ -0.0027168800000000, 0.0003711000000000, -0.0061354300000000 ] - [ -0.0034707800000000, 0.0014143600000000, 0.0068782000000000 ] - [ 0.0027060900000000, -0.0003588100000000, -0.0059019000000000 ] - [ 0.0064184400000000, -0.0082917000000000, -0.0045212900000000 ] - [ -0.0060671800000000, 0.0083111800000000, -0.0045103800000000 ] - [ -0.0001056300000000, -0.0001219300000000, 0.0022750300000000 ] - [ -0.0001083400000000, -0.0001449300000000, -0.0020004500000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0210530000000000, 0.0069312800000000, -0.0225312700000000 ] - [ 0.0210530000000000, 0.0069312800000000, 0.0225312700000000 ] - [ 0.0129723500000000, -0.0233225500000000, 0.0000000000000000 ] - [ -0.0003576900000000, -0.0031419200000000, 0.0000000000000000 ] - [ -0.8363736400000000, -0.0895335200000000, 0.0000000000000000 ] - [ -0.0058573800000000, 0.0026928500000000, 0.0000000000000000 ] - [ 0.0109174700000000, 0.0116736800000000, 0.0000000000000000 ] - [ 0.0031130600000000, 0.0003973200000000, 0.0000000000000000 ] - [ 0.0161449600000000, -0.0086691200000000, 0.0000000000000000 ] - [ 0.0007674500000000, -0.0017676300000000, 0.0000000000000000 ] - [ -0.0062784600000000, -0.0081089000000000, -0.0004014000000000 ] - [ -0.0062784600000000, -0.0081089000000000, 0.0004014000000000 ] - [ 0.0106378500000000, -0.0016389400000000, 0.0148708700000000 ] - [ 0.0106378500000000, -0.0016389400000000, -0.0148708700000000 ] - [ -0.0037908400000000, 0.0053097500000000, 0.0060440200000000 ] - [ -0.0037908400000000, 0.0053097500000000, -0.0060440200000000 ] - [ 0.3636989000000000, 0.1873181500000000, 0.0000000000000000 ] - [ 0.0018257000000000, 0.0002913200000000, 0.0000000000000000 ] - [ 0.0027203500000000, -0.0054716800000000, -0.0005137800000000 ] - [ 0.0027203500000000, -0.0054716800000000, 0.0005137800000000 ] - [ 0.1663920100000000, -0.0235054100000000, 0.1123390300000000 ] - [ 0.0020911200000000, -0.0003939600000000, 0.0020577300000000 ] - [ 0.1663920100000000, -0.0235054100000000, -0.1123390300000000 ] - [ 0.0020911200000000, -0.0003939600000000, -0.0020577300000000 ] - [ 0.0025340500000000, 0.0055331800000000, 0.0015427700000000 ] - [ 0.0025340500000000, 0.0055331800000000, -0.0015427700000000 ] - [ -0.0045285400000000, -0.0062587400000000, -0.0036592500000000 ] - [ -0.0009295200000000, -0.0009910500000000, -0.0011569000000000 ] - [ -0.0045285400000000, -0.0062587400000000, 0.0036592500000000 ] - [ -0.0009295200000000, -0.0009910500000000, 0.0011569000000000 ] - [ -0.0009142600000000, -0.0042390500000000, 0.0000000000000000 ] - [ -0.0003599800000000, -0.0005303200000000, 0.0000000000000000 ] - [ -0.0048379800000000, 0.0031654400000000, 0.0019692900000000 ] - [ -0.0008806700000000, 0.0009435400000000, 0.0012425700000000 ] - [ -0.0048379800000000, 0.0031654400000000, -0.0019692900000000 ] - [ -0.0008806700000000, 0.0009435400000000, -0.0012425700000000 ] - [ 0.0018471800000000, 0.0017783300000000, 0.0001342800000000 ] - [ 0.0018471800000000, 0.0017783300000000, -0.0001342800000000 ] - [ -0.0050822600000000, -0.0008831600000000, 0.0000000000000000 ] - [ -0.0015753900000000, 0.0001315700000000, 0.0000000000000000 ] - [ -0.0083646000000000, 0.0005784000000000, -0.0016110500000000 ] - [ -0.0083646000000000, 0.0005784000000000, 0.0016110500000000 ] - [ -0.0060006200000000, 0.0025631700000000, 0.0000000000000000 ] - [ -0.0010227200000000, 0.0006671900000000, 0.0000000000000000 ] - [ 0.0001492600000000, 0.0024316000000000, -0.0017055600000000 ] - [ 0.0007004600000000, 0.0015312000000000, -0.0007671000000000 ] - [ 0.0007004600000000, 0.0015312000000000, 0.0007671000000000 ] - [ 0.0001492600000000, 0.0024316000000000, 0.0017055600000000 ] - [ -0.0020113700000000, 0.0014368800000000, -0.0024058300000000 ] - [ -0.0020113700000000, 0.0014368800000000, 0.0024058300000000 ] - [ 0.0004215400000000, 0.0019141300000000, -0.0051846500000000 ] - [ -0.0053398500000000, 0.0001769500000000, 0.0080248900000000 ] - [ -0.0053398500000000, 0.0001769500000000, -0.0080248900000000 ] - [ 0.0004215400000000, 0.0019141300000000, 0.0051846500000000 ] - [ -0.0042425100000000, 0.0029831200000000, 0.0000000000000000 ] - [ -0.0001871600000000, 0.0006158000000000, 0.0000000000000000 ] - [ 0.0007682100000000, -0.0011024800000000, -0.0007485300000000 ] - [ 0.0021447000000000, 0.0007028800000000, 0.0043668100000000 ] - [ 0.0021447000000000, 0.0007028800000000, -0.0043668100000000 ] - [ 0.0007682100000000, -0.0011024800000000, 0.0007485300000000 ] - [ 0.1015574700000000, -0.0423312500000000, 0.0000000000000000 ] - [ 0.0017665400000000, -0.0018049400000000, 0.0000000000000000 ] - [ 0.0001069500000000, -0.0015177400000000, -0.0006970700000000 ] - [ 0.0001069500000000, -0.0015177400000000, 0.0006970700000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0211456300000000, -0.0069271200000000, 0.0224191900000000 ] - [ -0.0211456300000000, -0.0069271200000000, -0.0224191900000000 ] - [ -0.0129225600000000, 0.0234275400000000, 0.0000000000000000 ] - [ 0.0003781000000000, 0.0031518900000000, 0.0000000000000000 ] - [ 0.8487412800000000, 0.1100621100000000, 0.0000000000000000 ] - [ 0.0054724900000000, -0.0021162300000000, 0.0000000000000000 ] - [ -0.0101400800000000, -0.0115038200000000, 0.0000000000000000 ] - [ -0.0023897300000000, -0.0003290100000000, 0.0000000000000000 ] - [ -0.0163480800000000, 0.0079188300000000, 0.0000000000000000 ] - [ -0.0010472300000000, 0.0010793600000000, 0.0000000000000000 ] - [ 0.0065097400000000, 0.0088194100000000, 0.0004004500000000 ] - [ 0.0065097400000000, 0.0088194100000000, -0.0004004500000000 ] - [ -0.0114261800000000, 0.0015415100000000, -0.0149926200000000 ] - [ -0.0114261800000000, 0.0015415100000000, 0.0149926200000000 ] - [ 0.0042168400000000, -0.0059231900000000, -0.0060537300000000 ] - [ 0.0042168400000000, -0.0059231900000000, 0.0060537300000000 ] - [ -0.3838809500000000, -0.2039502900000000, 0.0000000000000000 ] - [ -0.0015655800000000, 0.0000086500000000, 0.0000000000000000 ] - [ -0.0030209900000000, 0.0054260900000000, 0.0005209700000000 ] - [ -0.0030209900000000, 0.0054260900000000, -0.0005209700000000 ] - [ -0.1627224500000000, 0.0218174900000000, -0.1050194300000000 ] - [ -0.0020840700000000, 0.0003949900000000, -0.0018429900000000 ] - [ -0.1627224500000000, 0.0218174900000000, 0.1050194300000000 ] - [ -0.0020840700000000, 0.0003949900000000, 0.0018429900000000 ] - [ -0.0023318800000000, -0.0057841000000000, -0.0015315400000000 ] - [ -0.0023318800000000, -0.0057841000000000, 0.0015315400000000 ] - [ 0.0044966700000000, 0.0062105900000000, 0.0034439000000000 ] - [ 0.0009244100000000, 0.0009862400000000, 0.0009387700000000 ] - [ 0.0044966700000000, 0.0062105900000000, -0.0034439000000000 ] - [ 0.0009244100000000, 0.0009862400000000, -0.0009387700000000 ] - [ 0.0010385100000000, 0.0038625900000000, 0.0000000000000000 ] - [ 0.0004895600000000, 0.0001475000000000, 0.0000000000000000 ] - [ 0.0048043300000000, -0.0031292800000000, -0.0017654900000000 ] - [ 0.0008818000000000, -0.0009268200000000, -0.0010177800000000 ] - [ 0.0048043300000000, -0.0031292800000000, 0.0017654900000000 ] - [ 0.0008818000000000, -0.0009268200000000, 0.0010177800000000 ] - [ -0.0014290700000000, -0.0018794800000000, -0.0001297500000000 ] - [ -0.0014290700000000, -0.0018794800000000, 0.0001297500000000 ] - [ 0.0049715300000000, 0.0005863100000000, 0.0000000000000000 ] - [ 0.0014731800000000, -0.0004114200000000, 0.0000000000000000 ] - [ 0.0084996200000000, -0.0002891300000000, 0.0016321400000000 ] - [ 0.0084996200000000, -0.0002891300000000, -0.0016321400000000 ] - [ 0.0056039100000000, -0.0024583400000000, 0.0000000000000000 ] - [ 0.0006240600000000, -0.0005838900000000, 0.0000000000000000 ] - [ -0.0001333600000000, -0.0024663200000000, 0.0019514600000000 ] - [ -0.0006871500000000, -0.0015606200000000, 0.0009937600000000 ] - [ -0.0006871500000000, -0.0015606200000000, -0.0009937600000000 ] - [ -0.0001333600000000, -0.0024663200000000, -0.0019514600000000 ] - [ 0.0018975000000000, -0.0010564100000000, 0.0024300100000000 ] - [ 0.0018975000000000, -0.0010564100000000, -0.0024300100000000 ] - [ -0.0004079300000000, -0.0019073900000000, 0.0049956700000000 ] - [ 0.0054063400000000, -0.0001694500000000, -0.0083408300000000 ] - [ 0.0054063400000000, -0.0001694500000000, 0.0083408300000000 ] - [ -0.0004079300000000, -0.0019073900000000, -0.0049956700000000 ] - [ 0.0040302800000000, -0.0027070000000000, 0.0000000000000000 ] - [ -0.0000075300000000, -0.0003875800000000, 0.0000000000000000 ] - [ -0.0007917400000000, 0.0011105600000000, 0.0005201100000000 ] - [ -0.0021695600000000, -0.0006835800000000, -0.0045926800000000 ] - [ -0.0021695600000000, -0.0006835800000000, 0.0045926800000000 ] - [ -0.0007917400000000, 0.0011105600000000, -0.0005201100000000 ] - [ -0.1008980100000000, 0.0426675000000000, 0.0000000000000000 ] - [ -0.0014739300000000, 0.0018640800000000, 0.0000000000000000 ] - [ -0.0003618600000000, 0.0012316300000000, 0.0007059200000000 ] - [ -0.0003618600000000, 0.0012316300000000, -0.0007059200000000 ]- atom: 5 displacement: [ -0.0049999999941095, 0.0086602540412453, 0.0000000000000000 ] forces: - [ -0.0157982000000000, -0.0096634200000000, 0.0177100900000000 ] - [ -0.0157982000000000, -0.0096634200000000, -0.0177100900000000 ] - [ -0.0402876100000000, 0.0422372700000000, 0.0000000000000000 ] - [ -0.0023715100000000, 0.0023644800000000, 0.0000000000000000 ] - [ 0.3340258300000000, -0.6124514100000000, 0.0000000000000000 ] - [ 0.0047269300000000, -0.0039880600000000, 0.0000000000000000 ] - [ -0.0014670700000000, 0.0021541600000000, 0.0000000000000000 ] - [ -0.0016187600000000, 0.0002597500000000, 0.0000000000000000 ] - [ -0.0087971600000000, 0.0068356000000000, 0.0000000000000000 ] - [ -0.0009143900000000, 0.0024036000000000, 0.0000000000000000 ] - [ -0.0015949900000000, 0.0120436100000000, 0.0013718200000000 ] - [ -0.0015949900000000, 0.0120436100000000, -0.0013718200000000 ] - [ -0.0096778400000000, -0.0068318700000000, -0.0134351000000000 ] - [ -0.0096778400000000, -0.0068318700000000, 0.0134351000000000 ] - [ 0.0070648100000000, -0.0000162000000000, -0.0156387000000000 ] - [ 0.0070648100000000, -0.0000162000000000, 0.0156387000000000 ] - [ -0.0173688200000000, 0.0999631900000000, 0.0000000000000000 ] - [ -0.0010962900000000, 0.0005332000000000, 0.0000000000000000 ] - [ -0.0042427100000000, 0.0037471000000000, 0.0035622000000000 ] - [ -0.0042427100000000, 0.0037471000000000, -0.0035622000000000 ] - [ -0.0908447900000000, 0.0900743300000000, -0.0719006100000000 ] - [ -0.0019911100000000, 0.0008155600000000, -0.0017629500000000 ] - [ -0.0908447900000000, 0.0900743300000000, 0.0719006100000000 ] - [ -0.0019911100000000, 0.0008155600000000, 0.0017629500000000 ] - [ -0.0009514900000000, -0.0041968300000000, -0.0006305000000000 ] - [ -0.0009514900000000, -0.0041968300000000, 0.0006305000000000 ] - [ 0.0005181800000000, 0.0027588200000000, 0.0020041800000000 ] - [ 0.0006421800000000, 0.0010754600000000, 0.0009340000000000 ] - [ 0.0005181800000000, 0.0027588200000000, -0.0020041800000000 ] - [ 0.0006421800000000, 0.0010754600000000, -0.0009340000000000 ] - [ 0.0004624700000000, -0.0004021600000000, 0.0000000000000000 ] - [ 0.0003932700000000, 0.0001201000000000, 0.0000000000000000 ] - [ 0.0033285900000000, -0.0024231400000000, -0.0013894100000000 ] - [ 0.0009282100000000, -0.0013457400000000, -0.0014278100000000 ] - [ 0.0033285900000000, -0.0024231400000000, 0.0013894100000000 ] - [ 0.0009282100000000, -0.0013457400000000, 0.0014278100000000 ] - [ 0.0020807100000000, -0.0033804900000000, -0.0005533100000000 ] - [ 0.0020807100000000, -0.0033804900000000, 0.0005533100000000 ] - [ 0.0039324800000000, -0.0006137900000000, 0.0000000000000000 ] - [ 0.0010051700000000, -0.0004360000000000, 0.0000000000000000 ] - [ 0.0084707300000000, 0.0009799100000000, 0.0024253500000000 ] - [ 0.0084707300000000, 0.0009799100000000, -0.0024253500000000 ] - [ 0.0030592000000000, -0.0021405700000000, 0.0000000000000000 ] - [ 0.0007969500000000, -0.0009925700000000, 0.0000000000000000 ] - [ 0.0024156100000000, -0.0052473700000000, 0.0043430000000000 ] - [ 0.0010845700000000, -0.0029944300000000, 0.0020426100000000 ] - [ 0.0010845700000000, -0.0029944300000000, -0.0020426100000000 ] - [ 0.0024156100000000, -0.0052473700000000, -0.0043430000000000 ] - [ 0.0010299800000000, 0.0027888900000000, 0.0017283800000000 ] - [ 0.0010299800000000, 0.0027888900000000, -0.0017283800000000 ] - [ 0.0003443700000000, -0.0003124500000000, 0.0038888600000000 ] - [ 0.0064161100000000, 0.0062120200000000, -0.0109533100000000 ] - [ 0.0064161100000000, 0.0062120200000000, 0.0109533100000000 ] - [ 0.0003443700000000, -0.0003124500000000, -0.0038888600000000 ] - [ 0.0014102300000000, -0.0055470200000000, 0.0000000000000000 ] - [ -0.0001425800000000, -0.0010418900000000, 0.0000000000000000 ] - [ 0.0008118700000000, 0.0004213000000000, 0.0038977100000000 ] - [ -0.0042673400000000, -0.0031152500000000, -0.0100191900000000 ] - [ -0.0042673400000000, -0.0031152500000000, 0.0100191900000000 ] - [ 0.0008118700000000, 0.0004213000000000, -0.0038977100000000 ] - [ -0.0819094300000000, 0.3054488100000000, 0.0000000000000000 ] - [ -0.0014471800000000, 0.0027887900000000, 0.0000000000000000 ] - [ -0.0019633300000000, -0.0001375400000000, 0.0016568500000000 ] - [ -0.0019633300000000, -0.0001375400000000, -0.0016568500000000 ]- atom: 5 displacement: [ 0.0049999999941095, -0.0086602540412453, 0.0000000000000000 ] forces: - [ 0.0157458500000000, 0.0097102200000000, -0.0177363000000000 ] - [ 0.0157458500000000, 0.0097102200000000, 0.0177363000000000 ] - [ 0.0403965100000000, -0.0422387600000000, 0.0000000000000000 ] - [ 0.0023920200000000, -0.0023846000000000, 0.0000000000000000 ] - [ -0.3358872700000000, 0.5862134100000000, 0.0000000000000000 ] - [ -0.0051195000000000, 0.0045569300000000, 0.0000000000000000 ] - [ 0.0021925100000000, -0.0021379700000000, 0.0000000000000000 ] - [ 0.0023205100000000, -0.0002080700000000, 0.0000000000000000 ] - [ 0.0086241700000000, -0.0074502800000000, 0.0000000000000000 ] - [ 0.0006388400000000, -0.0030515700000000, 0.0000000000000000 ] - [ 0.0018843200000000, -0.0114218600000000, -0.0014272700000000 ] - [ 0.0018843200000000, -0.0114218600000000, 0.0014272700000000 ] - [ 0.0088931800000000, 0.0067480500000000, 0.0133607700000000 ] - [ 0.0088931800000000, 0.0067480500000000, -0.0133607700000000 ] - [ -0.0066501500000000, -0.0005462400000000, 0.0156282900000000 ] - [ -0.0066501500000000, -0.0005462400000000, -0.0156282900000000 ] - [ 0.0188601000000000, -0.0983003500000000, 0.0000000000000000 ] - [ 0.0013575400000000, -0.0002353800000000, 0.0000000000000000 ] - [ 0.0039347200000000, -0.0038212200000000, -0.0035460900000000 ] - [ 0.0039347200000000, -0.0038212200000000, 0.0035460900000000 ] - [ 0.0933211000000000, -0.0901041800000000, 0.0763236400000000 ] - [ 0.0019932900000000, -0.0008217200000000, 0.0019787600000000 ] - [ 0.0933211000000000, -0.0901041800000000, -0.0763236400000000 ] - [ 0.0019932900000000, -0.0008217200000000, -0.0019787600000000 ] - [ 0.0011496500000000, 0.0039742900000000, 0.0006599400000000 ] - [ 0.0011496500000000, 0.0039742900000000, -0.0006599400000000 ] - [ -0.0005287400000000, -0.0027465500000000, -0.0022101700000000 ] - [ -0.0006512100000000, -0.0010717800000000, -0.0011467300000000 ] - [ -0.0005287400000000, -0.0027465500000000, 0.0022101700000000 ] - [ -0.0006512100000000, -0.0010717800000000, 0.0011467300000000 ] - [ -0.0003399200000000, 0.0000414200000000, 0.0000000000000000 ] - [ -0.0002640700000000, -0.0005048700000000, 0.0000000000000000 ] - [ -0.0033373900000000, 0.0024235500000000, 0.0015931700000000 ] - [ -0.0009253300000000, 0.0013590200000000, 0.0016490900000000 ] - [ -0.0033373900000000, 0.0024235500000000, -0.0015931700000000 ] - [ -0.0009253300000000, 0.0013590200000000, -0.0016490900000000 ] - [ -0.0016747200000000, 0.0032988500000000, 0.0005679800000000 ] - [ -0.0016747200000000, 0.0032988500000000, -0.0005679800000000 ] - [ -0.0040416000000000, 0.0003296300000000, 0.0000000000000000 ] - [ -0.0010935200000000, 0.0001531100000000, 0.0000000000000000 ] - [ -0.0083554200000000, -0.0006889900000000, -0.0024170000000000 ] - [ -0.0083554200000000, -0.0006889900000000, 0.0024170000000000 ] - [ -0.0034872400000000, 0.0022274900000000, 0.0000000000000000 ] - [ -0.0012101400000000, 0.0010820700000000, 0.0000000000000000 ] - [ -0.0024240200000000, 0.0052388100000000, -0.0041042800000000 ] - [ -0.0010862900000000, 0.0029869900000000, -0.0018324000000000 ] - [ -0.0010862900000000, 0.0029869900000000, 0.0018324000000000 ] - [ -0.0024240200000000, 0.0052388100000000, 0.0041042800000000 ] - [ -0.0011484000000000, -0.0024000700000000, -0.0017200600000000 ] - [ -0.0011484000000000, -0.0024000700000000, 0.0017200600000000 ] - [ -0.0003217400000000, 0.0003246400000000, -0.0041058700000000 ] - [ -0.0063224800000000, -0.0061842900000000, 0.0106452300000000 ] - [ -0.0063224800000000, -0.0061842900000000, -0.0106452300000000 ] - [ -0.0003217400000000, 0.0003246400000000, 0.0041058700000000 ] - [ -0.0016739700000000, 0.0057827200000000, 0.0000000000000000 ] - [ -0.0000685800000000, 0.0012585700000000, 0.0000000000000000 ] - [ -0.0008342800000000, -0.0004137300000000, -0.0041320200000000 ] - [ 0.0042649700000000, 0.0031285300000000, 0.0098118500000000 ] - [ 0.0042649700000000, 0.0031285300000000, -0.0098118500000000 ] - [ -0.0008342800000000, -0.0004137300000000, 0.0041320200000000 ] - [ 0.0774095600000000, -0.2800406500000000, 0.0000000000000000 ] - [ 0.0017380500000000, -0.0027215100000000, 0.0000000000000000 ] - [ 0.0017011000000000, -0.0001579900000000, -0.0016528600000000 ] - [ 0.0017011000000000, -0.0001579900000000, 0.0016528600000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0326585500000000, -0.0102541100000000, 0.0370287700000000 ] - [ 0.0326818200000000, 0.0101803900000000, 0.0369156800000000 ] - [ -0.0000049700000000, 0.0000095900000000, -0.0124812700000000 ] - [ -0.0000027200000000, -0.0000041500000000, 0.0123878900000000 ] - [ -0.0123303900000000, 0.0040928400000000, -0.6760219100000000 ] - [ -0.0002010300000000, 0.0002893600000000, 0.0183993400000000 ] - [ 0.0003533800000000, 0.0000158800000000, -0.0263663500000000 ] - [ 0.0003455200000000, 0.0000300600000000, 0.0115667500000000 ] - [ -0.0001626800000000, -0.0002915300000000, -0.0263705000000000 ] - [ -0.0001318300000000, -0.0003189500000000, 0.0115686000000000 ] - [ -0.0013319700000000, 0.0166599900000000, 0.0042697200000000 ] - [ 0.0017284800000000, -0.0160398500000000, 0.0042699500000000 ] - [ 0.0009915800000000, -0.0003543400000000, 0.0042568600000000 ] - [ -0.0018030800000000, 0.0003263300000000, 0.0042887000000000 ] - [ 0.0062422900000000, -0.0148106200000000, -0.0018252100000000 ] - [ -0.0058464100000000, 0.0143113600000000, -0.0018106700000000 ] - [ 0.0010434100000000, 0.0006712200000000, 0.0880163000000000 ] - [ 0.0001378700000000, 0.0001574300000000, -0.0027624000000000 ] - [ -0.0032738200000000, 0.0105903900000000, -0.0012247600000000 ] - [ 0.0029467100000000, -0.0106689200000000, -0.0012504600000000 ] - [ 0.1035004100000000, -0.0418959400000000, 0.2321640300000000 ] - [ -0.0048396400000000, 0.0005683100000000, -0.0104217000000000 ] - [ -0.0924967000000000, 0.0381572500000000, 0.2183742400000000 ] - [ 0.0048132300000000, -0.0005719200000000, -0.0106111300000000 ] - [ -0.0010008300000000, -0.0072467800000000, -0.0028467600000000 ] - [ 0.0011291000000000, 0.0069371700000000, -0.0028407200000000 ] - [ 0.0062232000000000, 0.0077083100000000, 0.0114908400000000 ] - [ -0.0021511300000000, -0.0034782400000000, -0.0071740000000000 ] - [ -0.0062253500000000, -0.0076922500000000, 0.0116761900000000 ] - [ 0.0021606600000000, 0.0035039500000000, -0.0070022700000000 ] - [ 0.0000647000000000, -0.0001942000000000, 0.0043571800000000 ] - [ 0.0000677800000000, -0.0001956800000000, -0.0020561300000000 ] - [ -0.0069648500000000, 0.0064161000000000, 0.0110639500000000 ] - [ 0.0019522100000000, -0.0036047000000000, -0.0071196600000000 ] - [ 0.0070062500000000, -0.0064386600000000, 0.0108805600000000 ] - [ -0.0019399200000000, 0.0035906800000000, -0.0073059900000000 ] - [ 0.0023533100000000, -0.0045334200000000, -0.0014582800000000 ] - [ -0.0019537700000000, 0.0044714900000000, -0.0014706900000000 ] - [ -0.0000756700000000, -0.0001379900000000, 0.0040513600000000 ] - [ -0.0000690200000000, -0.0001370000000000, -0.0020361700000000 ] - [ 0.0014147000000000, 0.0004304500000000, -0.0005568000000000 ] - [ -0.0012046700000000, -0.0001593800000000, -0.0005611900000000 ] - [ -0.0002032600000000, 0.0000398100000000, 0.0038153900000000 ] - [ -0.0002076400000000, 0.0000420400000000, -0.0020206600000000 ] - [ 0.0014406500000000, -0.0038067500000000, 0.0033023000000000 ] - [ -0.0016395300000000, 0.0049253800000000, -0.0051289000000000 ] - [ 0.0016139300000000, -0.0049182700000000, -0.0053183600000000 ] - [ -0.0014662600000000, 0.0038217800000000, 0.0031259500000000 ] - [ -0.0004428400000000, 0.0007728400000000, -0.0005564800000000 ] - [ 0.0003307400000000, -0.0003772600000000, -0.0005632400000000 ] - [ 0.0006472800000000, 0.0012138600000000, -0.0029522800000000 ] - [ 0.0010573900000000, -0.0009212300000000, 0.0003947000000000 ] - [ -0.0010264600000000, 0.0009016900000000, 0.0005876200000000 ] - [ -0.0006351300000000, -0.0012274800000000, -0.0027668600000000 ] - [ -0.0000847600000000, 0.0001237300000000, 0.0044998100000000 ] - [ -0.0000927000000000, 0.0001214300000000, -0.0022007100000000 ] - [ -0.0033757200000000, 0.0024556100000000, -0.0034192300000000 ] - [ 0.0025908800000000, -0.0008320800000000, 0.0041474000000000 ] - [ -0.0025739300000000, 0.0008213900000000, 0.0043316300000000 ] - [ 0.0033850800000000, -0.0024565600000000, -0.0032295900000000 ] - [ 0.0003282000000000, -0.0004748100000000, 0.0825042900000000 ] - [ 0.0001556200000000, 0.0000107300000000, -0.0027642500000000 ] - [ 0.0000050000000000, 0.0029751800000000, 0.0003799700000000 ] - [ -0.0002941800000000, -0.0033009800000000, 0.0003795700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0055504000000000, -0.0014915200000000, 0.0061858800000000 ] - [ -0.0055504000000000, -0.0014915200000000, -0.0061858800000000 ] - [ 0.0018636700000000, 0.0034131200000000, 0.0000000000000000 ] - [ 0.0005286900000000, 0.0010490700000000, 0.0000000000000000 ] - [ 0.3832831500000000, 0.2030327300000000, 0.0000000000000000 ] - [ 0.0014907100000000, -0.0001571900000000, 0.0000000000000000 ] - [ -0.0031568600000000, -0.0037830600000000, 0.0000000000000000 ] - [ -0.0010402800000000, -0.0002531200000000, 0.0000000000000000 ] - [ -0.0041446200000000, 0.0019916900000000, 0.0000000000000000 ] - [ -0.0002086200000000, 0.0002035500000000, 0.0000000000000000 ] - [ 0.0030363100000000, 0.0018972600000000, -0.0003131000000000 ] - [ 0.0030363100000000, 0.0018972600000000, 0.0003131000000000 ] - [ -0.0042110800000000, 0.0012972900000000, -0.0049756900000000 ] - [ -0.0042110800000000, 0.0012972900000000, 0.0049756900000000 ] - [ 0.0004561800000000, -0.0022732700000000, 0.0001363700000000 ] - [ 0.0004561800000000, -0.0022732700000000, -0.0001363700000000 ] - [ -0.4121286200000000, -0.2304960900000000, 0.0000000000000000 ] - [ -0.0004455200000000, 0.0000284400000000, 0.0000000000000000 ] - [ -0.0007434300000000, 0.0014850900000000, -0.0001481200000000 ] - [ -0.0007434300000000, 0.0014850900000000, 0.0001481200000000 ] - [ 0.0223483600000000, 0.0190131900000000, 0.0131380700000000 ] - [ -0.0006983800000000, 0.0000240500000000, -0.0004930600000000 ] - [ 0.0223483600000000, 0.0190131900000000, -0.0131380700000000 ] - [ -0.0006983800000000, 0.0000240500000000, 0.0004930600000000 ] - [ -0.0010036400000000, -0.0017908700000000, -0.0002963100000000 ] - [ -0.0010036400000000, -0.0017908700000000, 0.0002963100000000 ] - [ 0.0015125300000000, 0.0019404800000000, 0.0011913000000000 ] - [ 0.0004365400000000, 0.0005088900000000, 0.0004900500000000 ] - [ 0.0015125300000000, 0.0019404800000000, -0.0011913000000000 ] - [ 0.0004365400000000, 0.0005088900000000, -0.0004900500000000 ] - [ 0.0004359500000000, 0.0011356900000000, 0.0000000000000000 ] - [ 0.0003044200000000, 0.0000600400000000, 0.0000000000000000 ] - [ 0.0014717700000000, -0.0009688300000000, -0.0006043800000000 ] - [ 0.0002970300000000, -0.0004452000000000, -0.0004003300000000 ] - [ 0.0014717700000000, -0.0009688300000000, 0.0006043800000000 ] - [ 0.0002970300000000, -0.0004452000000000, 0.0004003300000000 ] - [ -0.0006768200000000, -0.0001552900000000, 0.0001114900000000 ] - [ -0.0006768200000000, -0.0001552900000000, -0.0001114900000000 ] - [ 0.0013311200000000, 0.0001660400000000, 0.0000000000000000 ] - [ 0.0006559300000000, -0.0002013700000000, 0.0000000000000000 ] - [ 0.0028333800000000, -0.0001066800000000, 0.0004279800000000 ] - [ 0.0028333800000000, -0.0001066800000000, -0.0004279800000000 ] - [ 0.0014858900000000, -0.0005267700000000, 0.0000000000000000 ] - [ 0.0000588300000000, -0.0001943300000000, 0.0000000000000000 ] - [ -0.0003459400000000, -0.0004269900000000, 0.0004548500000000 ] - [ -0.0004696900000000, -0.0001563000000000, 0.0000275500000000 ] - [ -0.0004696900000000, -0.0001563000000000, -0.0000275500000000 ] - [ -0.0003459400000000, -0.0004269900000000, -0.0004548500000000 ] - [ 0.0006966400000000, -0.0006452500000000, 0.0009021400000000 ] - [ 0.0006966400000000, -0.0006452500000000, -0.0009021400000000 ] - [ -0.0002031900000000, -0.0007367700000000, 0.0016716100000000 ] - [ 0.0020315500000000, -0.0015775200000000, -0.0032664600000000 ] - [ 0.0020315500000000, -0.0015775200000000, 0.0032664600000000 ] - [ -0.0002031900000000, -0.0007367700000000, -0.0016716100000000 ] - [ 0.0007874600000000, -0.0003490900000000, 0.0000000000000000 ] - [ -0.0001778300000000, -0.0001026300000000, 0.0000000000000000 ] - [ -0.0003908200000000, 0.0003055600000000, -0.0004892000000000 ] - [ -0.0003203700000000, 0.0003395100000000, -0.0001630100000000 ] - [ -0.0003203700000000, 0.0003395100000000, 0.0001630100000000 ] - [ -0.0003908200000000, 0.0003055600000000, 0.0004892000000000 ] - [ -0.0116880300000000, -0.0081354100000000, 0.0000000000000000 ] - [ -0.0003164700000000, 0.0003977200000000, 0.0000000000000000 ] - [ 0.0000340000000000, 0.0003236700000000, 0.0000357300000000 ] - [ 0.0000340000000000, 0.0003236700000000, -0.0000357300000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055036600000000, 0.0014731200000000, -0.0061400500000000 ] - [ 0.0055036600000000, 0.0014731200000000, 0.0061400500000000 ] - [ -0.0019216200000000, -0.0033674700000000, 0.0000000000000000 ] - [ -0.0005203200000000, -0.0010640800000000, 0.0000000000000000 ] - [ -0.3642833100000000, -0.1869171900000000, 0.0000000000000000 ] - [ -0.0018991300000000, 0.0007271200000000, 0.0000000000000000 ] - [ 0.0038995900000000, 0.0038465900000000, 0.0000000000000000 ] - [ 0.0017695500000000, 0.0003118100000000, 0.0000000000000000 ] - [ 0.0038449000000000, -0.0026274500000000, 0.0000000000000000 ] - [ -0.0000553000000000, -0.0008713100000000, 0.0000000000000000 ] - [ -0.0027409800000000, -0.0012136400000000, 0.0002962100000000 ] - [ -0.0027409800000000, -0.0012136400000000, -0.0002962100000000 ] - [ 0.0034602200000000, -0.0013603600000000, 0.0049672300000000 ] - [ 0.0034602200000000, -0.0013603600000000, -0.0049672300000000 ] - [ -0.0000297100000000, 0.0016864600000000, -0.0001658300000000 ] - [ -0.0000297100000000, 0.0016864600000000, 0.0001658300000000 ] - [ 0.3920097500000000, 0.2146966600000000, 0.0000000000000000 ] - [ 0.0007233100000000, 0.0002718300000000, 0.0000000000000000 ] - [ 0.0004325300000000, -0.0015138000000000, 0.0001570600000000 ] - [ 0.0004325300000000, -0.0015138000000000, -0.0001570600000000 ] - [ -0.0216223200000000, -0.0185224700000000, -0.0123571000000000 ] - [ 0.0007022100000000, -0.0000283900000000, 0.0007043900000000 ] - [ -0.0216223200000000, -0.0185224700000000, 0.0123571000000000 ] - [ 0.0007022100000000, -0.0000283900000000, -0.0007043900000000 ] - [ 0.0011791900000000, 0.0015382700000000, 0.0003011100000000 ] - [ 0.0011791900000000, 0.0015382700000000, -0.0003011100000000 ] - [ -0.0015249000000000, -0.0019442000000000, -0.0014024800000000 ] - [ -0.0004462200000000, -0.0005106700000000, -0.0007026000000000 ] - [ -0.0015249000000000, -0.0019442000000000, 0.0014024800000000 ] - [ -0.0004462200000000, -0.0005106700000000, 0.0007026000000000 ] - [ -0.0003115300000000, -0.0015105500000000, 0.0000000000000000 ] - [ -0.0001794200000000, -0.0004505300000000, 0.0000000000000000 ] - [ -0.0014653600000000, 0.0009636100000000, 0.0008058900000000 ] - [ -0.0002953600000000, 0.0004503300000000, 0.0006100400000000 ] - [ -0.0014653600000000, 0.0009636100000000, -0.0008058900000000 ] - [ -0.0002953600000000, 0.0004503300000000, -0.0006100400000000 ] - [ 0.0010887900000000, 0.0000574700000000, -0.0001032800000000 ] - [ 0.0010887900000000, 0.0000574700000000, 0.0001032800000000 ] - [ -0.0014299500000000, -0.0004473000000000, 0.0000000000000000 ] - [ -0.0007697700000000, -0.0000758600000000, 0.0000000000000000 ] - [ -0.0027134600000000, 0.0003894900000000, -0.0004229800000000 ] - [ -0.0027134600000000, 0.0003894900000000, 0.0004229800000000 ] - [ -0.0018798400000000, 0.0006072200000000, 0.0000000000000000 ] - [ -0.0004731700000000, 0.0002883100000000, 0.0000000000000000 ] - [ 0.0003461600000000, 0.0004092000000000, -0.0002226500000000 ] - [ 0.0004658000000000, 0.0001473800000000, 0.0001781500000000 ] - [ 0.0004658000000000, 0.0001473800000000, -0.0001781500000000 ] - [ 0.0003461600000000, 0.0004092000000000, 0.0002226500000000 ] - [ -0.0008174900000000, 0.0010400000000000, -0.0009005900000000 ] - [ -0.0008174900000000, 0.0010400000000000, 0.0009005900000000 ] - [ 0.0002222600000000, 0.0007480300000000, -0.0018942100000000 ] - [ -0.0020159000000000, 0.0016096900000000, 0.0030528700000000 ] - [ -0.0020159000000000, 0.0016096900000000, -0.0030528700000000 ] - [ 0.0002222600000000, 0.0007480300000000, 0.0018942100000000 ] - [ -0.0009745700000000, 0.0005713100000000, 0.0000000000000000 ] - [ -0.0000065600000000, 0.0003370200000000, 0.0000000000000000 ] - [ 0.0003823600000000, -0.0002985800000000, 0.0002846800000000 ] - [ 0.0003009300000000, -0.0003377900000000, -0.0000760100000000 ] - [ 0.0003009300000000, -0.0003377900000000, 0.0000760100000000 ] - [ 0.0003823600000000, -0.0002985800000000, -0.0002846800000000 ] - [ 0.0116525700000000, 0.0077188000000000, 0.0000000000000000 ] - [ 0.0006166400000000, -0.0003580300000000, 0.0000000000000000 ] - [ -0.0003183200000000, -0.0006266000000000, -0.0000307600000000 ] - [ -0.0003183200000000, -0.0006266000000000, 0.0000307600000000 ]- atom: 17 displacement: [ -0.0049999999941095, 0.0086602540412453, 0.0000000000000000 ] forces: - [ 0.0021371900000000, 0.0011037600000000, -0.0022702900000000 ] - [ 0.0021371900000000, 0.0011037600000000, 0.0022702900000000 ] - [ 0.0063414800000000, -0.0061981800000000, 0.0000000000000000 ] - [ 0.0004500700000000, -0.0005263900000000, 0.0000000000000000 ] - [ -0.0187778400000000, 0.0988650900000000, 0.0000000000000000 ] - [ -0.0009381000000000, 0.0009663000000000, 0.0000000000000000 ] - [ 0.0006254600000000, -0.0009556300000000, 0.0000000000000000 ] - [ 0.0007656100000000, -0.0000527400000000, 0.0000000000000000 ] - [ 0.0004498900000000, -0.0011398500000000, 0.0000000000000000 ] - [ -0.0000398400000000, -0.0007699600000000, 0.0000000000000000 ] - [ 0.0010031100000000, -0.0014291300000000, -0.0003878100000000 ] - [ 0.0010031100000000, -0.0014291300000000, 0.0003878100000000 ] - [ 0.0015995100000000, 0.0016148000000000, 0.0028270800000000 ] - [ 0.0015995100000000, 0.0016148000000000, -0.0028270800000000 ] - [ -0.0011089400000000, 0.0000276800000000, 0.0026435000000000 ] - [ -0.0011089400000000, 0.0000276800000000, -0.0026435000000000 ] - [ 0.0091934000000000, -0.0835842700000000, 0.0000000000000000 ] - [ 0.0003208000000000, 0.0000749700000000, 0.0000000000000000 ] - [ 0.0004898100000000, -0.0007305300000000, -0.0004740900000000 ] - [ 0.0004898100000000, -0.0007305300000000, 0.0004740900000000 ] - [ -0.0144456700000000, -0.0208842900000000, -0.0122911200000000 ] - [ 0.0003187800000000, -0.0001294300000000, 0.0003894100000000 ] - [ -0.0144456700000000, -0.0208842900000000, 0.0122911200000000 ] - [ 0.0003187800000000, -0.0001294300000000, -0.0003894100000000 ] - [ 0.0001001000000000, 0.0003978000000000, 0.0000735400000000 ] - [ 0.0001001000000000, 0.0003978000000000, -0.0000735400000000 ] - [ -0.0000359300000000, -0.0002422200000000, -0.0003530400000000 ] - [ -0.0001318800000000, -0.0002007200000000, -0.0003192300000000 ] - [ -0.0000359300000000, -0.0002422200000000, 0.0003530400000000 ] - [ -0.0001318800000000, -0.0002007200000000, 0.0003192300000000 ] - [ -0.0000223100000000, 0.0002505400000000, 0.0000000000000000 ] - [ -0.0000103200000000, -0.0002388300000000, 0.0000000000000000 ] - [ -0.0003128000000000, 0.0003101900000000, 0.0003719500000000 ] - [ -0.0001595000000000, 0.0002539300000000, 0.0003972200000000 ] - [ -0.0003128000000000, 0.0003101900000000, -0.0003719500000000 ] - [ -0.0001595000000000, 0.0002539300000000, -0.0003972200000000 ] - [ -0.0003572400000000, 0.0005017600000000, 0.0002213300000000 ] - [ -0.0003572400000000, 0.0005017600000000, -0.0002213300000000 ] - [ -0.0007866700000000, 0.0000734200000000, 0.0000000000000000 ] - [ -0.0002664100000000, -0.0000834500000000, 0.0000000000000000 ] - [ -0.0013967900000000, -0.0000521000000000, -0.0004082400000000 ] - [ -0.0013967900000000, -0.0000521000000000, 0.0004082400000000 ] - [ -0.0005076900000000, 0.0003140300000000, 0.0000000000000000 ] - [ -0.0003769200000000, 0.0002278400000000, 0.0000000000000000 ] - [ -0.0004765900000000, 0.0008155000000000, -0.0004501800000000 ] - [ -0.0002909500000000, 0.0005546700000000, -0.0003197800000000 ] - [ -0.0002909500000000, 0.0005546700000000, 0.0003197800000000 ] - [ -0.0004765900000000, 0.0008155000000000, 0.0004501800000000 ] - [ -0.0002552700000000, -0.0003127900000000, -0.0003221300000000 ] - [ -0.0002552700000000, -0.0003127900000000, 0.0003221300000000 ] - [ -0.0000274800000000, 0.0000214300000000, -0.0009973500000000 ] - [ -0.0017610700000000, 0.0001230400000000, 0.0027879200000000 ] - [ -0.0017610700000000, 0.0001230400000000, -0.0027879200000000 ] - [ -0.0000274800000000, 0.0000214300000000, 0.0009973500000000 ] - [ -0.0001336600000000, 0.0007977400000000, 0.0000000000000000 ] - [ -0.0000885400000000, 0.0002989300000000, 0.0000000000000000 ] - [ -0.0001049300000000, -0.0000872500000000, -0.0008139000000000 ] - [ 0.0006742200000000, 0.0004543100000000, 0.0017142000000000 ] - [ 0.0006742200000000, 0.0004543100000000, -0.0017142000000000 ] - [ -0.0001049300000000, -0.0000872500000000, 0.0008139000000000 ] - [ 0.0321112100000000, 0.0281638200000000, 0.0000000000000000 ] - [ 0.0004016800000000, -0.0003987800000000, 0.0000000000000000 ] - [ 0.0001866500000000, -0.0001527200000000, -0.0002782300000000 ] - [ 0.0001866500000000, -0.0001527200000000, 0.0002782300000000 ]- atom: 17 displacement: [ 0.0049999999941095, -0.0086602540412453, 0.0000000000000000 ] forces: - [ -0.0021150000000000, -0.0010936700000000, 0.0022384700000000 ] - [ -0.0021150000000000, -0.0010936700000000, -0.0022384700000000 ] - [ -0.0063275100000000, 0.0061915000000000, 0.0000000000000000 ] - [ -0.0004450000000000, 0.0005094000000000, 0.0000000000000000 ] - [ 0.0163251800000000, -0.1000558500000000, 0.0000000000000000 ] - [ 0.0005120500000000, -0.0003813400000000, 0.0000000000000000 ] - [ 0.0001256700000000, 0.0010363000000000, 0.0000000000000000 ] - [ -0.0000220000000000, 0.0001156800000000, 0.0000000000000000 ] - [ -0.0006985300000000, 0.0004310700000000, 0.0000000000000000 ] - [ -0.0002406400000000, 0.0000900600000000, 0.0000000000000000 ] - [ -0.0007415700000000, 0.0020964200000000, 0.0003944600000000 ] - [ -0.0007415700000000, 0.0020964200000000, -0.0003944600000000 ] - [ -0.0023167900000000, -0.0016823300000000, -0.0028125700000000 ] - [ -0.0023167900000000, -0.0016823300000000, 0.0028125700000000 ] - [ 0.0015201500000000, -0.0006001000000000, -0.0026375100000000 ] - [ 0.0015201500000000, -0.0006001000000000, 0.0026375100000000 ] - [ -0.0074750200000000, 0.0846469500000000, 0.0000000000000000 ] - [ -0.0000544800000000, 0.0002192900000000, 0.0000000000000000 ] - [ -0.0007817300000000, 0.0006510700000000, 0.0004789500000000 ] - [ -0.0007817300000000, 0.0006510700000000, -0.0004789500000000 ] - [ 0.0144632600000000, 0.0209527200000000, 0.0126843000000000 ] - [ -0.0002967000000000, 0.0001229500000000, -0.0001548500000000 ] - [ 0.0144632600000000, 0.0209527200000000, -0.0126843000000000 ] - [ -0.0002967000000000, 0.0001229500000000, 0.0001548500000000 ] - [ 0.0001166300000000, -0.0006086200000000, -0.0000665800000000 ] - [ 0.0001166300000000, -0.0006086200000000, 0.0000665800000000 ] - [ 0.0000068100000000, 0.0002148700000000, 0.0001175800000000 ] - [ 0.0001064600000000, 0.0001783900000000, 0.0000756000000000 ] - [ 0.0000068100000000, 0.0002148700000000, -0.0001175800000000 ] - [ 0.0001064600000000, 0.0001783900000000, -0.0000756000000000 ] - [ 0.0001380100000000, -0.0006505300000000, 0.0000000000000000 ] - [ 0.0001309800000000, -0.0001441500000000, 0.0000000000000000 ] - [ 0.0002964500000000, -0.0002711500000000, -0.0001334300000000 ] - [ 0.0001543500000000, -0.0002243200000000, -0.0001576000000000 ] - [ 0.0002964500000000, -0.0002711500000000, 0.0001334300000000 ] - [ 0.0001543500000000, -0.0002243200000000, 0.0001576000000000 ] - [ 0.0007708200000000, -0.0005950100000000, -0.0002187300000000 ] - [ 0.0007708200000000, -0.0005950100000000, 0.0002187300000000 ] - [ 0.0006838400000000, -0.0003654700000000, 0.0000000000000000 ] - [ 0.0001751000000000, -0.0002093600000000, 0.0000000000000000 ] - [ 0.0014750600000000, 0.0003417000000000, 0.0004126700000000 ] - [ 0.0014750600000000, 0.0003417000000000, -0.0004126700000000 ] - [ 0.0000852600000000, -0.0002102800000000, 0.0000000000000000 ] - [ -0.0000298300000000, -0.0001349600000000, 0.0000000000000000 ] - [ 0.0004822800000000, -0.0008419200000000, 0.0006853900000000 ] - [ 0.0002996700000000, -0.0005794800000000, 0.0005479400000000 ] - [ 0.0002996700000000, -0.0005794800000000, -0.0005479400000000 ] - [ 0.0004822800000000, -0.0008419200000000, -0.0006853900000000 ] - [ 0.0001313300000000, 0.0006980700000000, 0.0003245000000000 ] - [ 0.0001313300000000, 0.0006980700000000, -0.0003245000000000 ] - [ 0.0000515600000000, -0.0000018000000000, 0.0007583800000000 ] - [ 0.0017645600000000, -0.0000837300000000, -0.0029954100000000 ] - [ 0.0017645600000000, -0.0000837300000000, 0.0029954100000000 ] - [ 0.0000515600000000, -0.0000018000000000, -0.0007583800000000 ] - [ -0.0000844000000000, -0.0005698300000000, 0.0000000000000000 ] - [ -0.0001181300000000, -0.0000782500000000, 0.0000000000000000 ] - [ 0.0000907100000000, 0.0000887000000000, 0.0005936000000000 ] - [ -0.0006897300000000, -0.0004490100000000, -0.0019447000000000 ] - [ -0.0006897300000000, -0.0004490100000000, 0.0019447000000000 ] - [ 0.0000907100000000, 0.0000887000000000, -0.0005936000000000 ] - [ -0.0312467800000000, -0.0272449100000000, 0.0000000000000000 ] - [ -0.0001046000000000, 0.0004667200000000, 0.0000000000000000 ] - [ -0.0004531700000000, -0.0001447600000000, 0.0002829800000000 ] - [ -0.0004531700000000, -0.0001447600000000, -0.0002829800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0039675000000000, 0.0016917400000000, -0.0054300900000000 ] - [ -0.0039569100000000, -0.0017023400000000, -0.0054250600000000 ] - [ -0.0000252700000000, 0.0000166500000000, 0.0022908100000000 ] - [ -0.0000040500000000, -0.0000118900000000, -0.0020257700000000 ] - [ -0.0014165500000000, -0.0005390500000000, 0.0880243300000000 ] - [ -0.0002069600000000, 0.0002868800000000, -0.0027668100000000 ] - [ 0.0003754300000000, 0.0000462200000000, 0.0038216500000000 ] - [ 0.0003645000000000, 0.0000329200000000, -0.0020287600000000 ] - [ -0.0001208300000000, -0.0003358400000000, 0.0043683100000000 ] - [ -0.0001374900000000, -0.0003294500000000, -0.0020664400000000 ] - [ 0.0008292600000000, -0.0020582200000000, -0.0005600000000000 ] - [ -0.0005669900000000, 0.0027305800000000, -0.0005630200000000 ] - [ -0.0009199100000000, 0.0001521600000000, -0.0014567500000000 ] - [ 0.0002014500000000, -0.0002103900000000, -0.0014721300000000 ] - [ -0.0005003000000000, 0.0012147100000000, 0.0003757500000000 ] - [ 0.0009174200000000, -0.0017886200000000, 0.0003914200000000 ] - [ 0.0007555600000000, 0.0008372900000000, -0.0736459100000000 ] - [ 0.0001349700000000, 0.0001472100000000, 0.0004327300000000 ] - [ 0.0002778400000000, -0.0011945500000000, 0.0000329900000000 ] - [ -0.0005762300000000, 0.0011385000000000, 0.0000314500000000 ] - [ 0.0402747900000000, 0.0145396400000000, 0.0042630000000000 ] - [ 0.0007760500000000, -0.0000974900000000, 0.0017016500000000 ] - [ -0.0395897900000000, -0.0144697400000000, 0.0038786600000000 ] - [ -0.0007629500000000, 0.0000921400000000, 0.0014828300000000 ] - [ 0.0001757200000000, 0.0008272900000000, 0.0003138600000000 ] - [ 0.0000149500000000, -0.0010593500000000, 0.0003148900000000 ] - [ -0.0008997000000000, -0.0012329900000000, -0.0018761600000000 ] - [ 0.0003635800000000, 0.0006498400000000, 0.0011735800000000 ] - [ 0.0008756100000000, 0.0012142800000000, -0.0016463700000000 ] - [ -0.0003822200000000, -0.0006613300000000, 0.0013984000000000 ] - [ 0.0000594700000000, -0.0001950200000000, -0.0006481100000000 ] - [ 0.0000591700000000, -0.0001914300000000, 0.0003667900000000 ] - [ 0.0011301000000000, -0.0010833800000000, -0.0017041300000000 ] - [ -0.0003363300000000, 0.0006749000000000, 0.0014122900000000 ] - [ -0.0011366700000000, 0.0011048200000000, -0.0019306600000000 ] - [ 0.0003350300000000, -0.0006523800000000, 0.0011883400000000 ] - [ -0.0003713700000000, 0.0006584000000000, 0.0002854900000000 ] - [ 0.0007852800000000, -0.0007559000000000, 0.0002911800000000 ] - [ -0.0000575000000000, -0.0001408300000000, -0.0005894500000000 ] - [ -0.0000579800000000, -0.0001402800000000, 0.0003502200000000 ] - [ 0.0000539000000000, 0.0000745300000000, 0.0001450300000000 ] - [ 0.0000557700000000, 0.0002086200000000, 0.0001493600000000 ] - [ -0.0002132900000000, 0.0000507700000000, -0.0006468500000000 ] - [ -0.0002047300000000, 0.0000488100000000, 0.0003661300000000 ] - [ -0.0002918500000000, 0.0005856300000000, -0.0004320400000000 ] - [ 0.0003772500000000, -0.0008263500000000, 0.0009741300000000 ] - [ -0.0003732900000000, 0.0008040300000000, 0.0007464600000000 ] - [ 0.0002967300000000, -0.0006080700000000, -0.0006582300000000 ] - [ 0.0001582500000000, -0.0000554900000000, 0.0002852300000000 ] - [ -0.0002808000000000, 0.0004457400000000, 0.0002924900000000 ] - [ -0.0001993700000000, -0.0002986800000000, 0.0006215300000000 ] - [ -0.0008262700000000, 0.0010699800000000, 0.0006027000000000 ] - [ 0.0008291500000000, -0.0010365400000000, 0.0008092800000000 ] - [ 0.0002201800000000, 0.0003139500000000, 0.0008566700000000 ] - [ -0.0000985400000000, 0.0001155800000000, -0.0006645500000000 ] - [ -0.0000930700000000, 0.0001191200000000, 0.0003609700000000 ] - [ 0.0003370000000000, -0.0002583300000000, 0.0002390100000000 ] - [ -0.0003141400000000, 0.0000213000000000, -0.0007794200000000 ] - [ 0.0002975900000000, -0.0000235600000000, -0.0005482300000000 ] - [ -0.0003478700000000, 0.0002613300000000, 0.0004552600000000 ] - [ 0.0000917900000000, 0.0000587800000000, -0.0158556000000000 ] - [ 0.0001501200000000, 0.0000220000000000, 0.0004166600000000 ] - [ -0.0001029400000000, -0.0004556300000000, -0.0000461300000000 ] - [ -0.0001692900000000, 0.0001568000000000, -0.0000448300000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0073639100000000, -0.0020563700000000, 0.0000000000000000 ] - [ -0.0000499800000000, 0.0010627400000000, 0.0000000000000000 ] - [ -0.0059975500000000, -0.0024959000000000, 0.0062781200000000 ] - [ -0.0059975500000000, -0.0024959000000000, -0.0062781200000000 ] - [ 0.0026948900000000, -0.0027985200000000, -0.0031527300000000 ] - [ 0.0026948900000000, -0.0027985200000000, 0.0031527300000000 ] - [ -0.0026568800000000, -0.0024976400000000, -0.0056297300000000 ] - [ -0.0026568800000000, -0.0024976400000000, 0.0056297300000000 ] - [ 0.0009470800000000, 0.0047546800000000, -0.0009192000000000 ] - [ 0.0009470800000000, 0.0047546800000000, 0.0009192000000000 ] - [ -0.0014227300000000, 0.0030903800000000, 0.0000000000000000 ] - [ -0.0001221900000000, 0.0008044700000000, 0.0000000000000000 ] - [ -0.0060724700000000, -0.0019810400000000, 0.0000000000000000 ] - [ -0.0013436700000000, -0.0000211100000000, 0.0000000000000000 ] - [ 0.1014782000000000, -0.0338829400000000, 0.0000000000000000 ] - [ 0.0018418200000000, -0.0012054300000000, 0.0000000000000000 ] - [ -0.0004615600000000, 0.0005538000000000, 0.0004316400000000 ] - [ -0.0004615600000000, 0.0005538000000000, -0.0004316400000000 ] - [ -0.1053088600000000, 0.0748953700000000, 0.0000000000000000 ] - [ -0.0006960000000000, 0.0006427500000000, 0.0000000000000000 ] - [ -0.0003216200000000, 0.0004493100000000, 0.0007293700000000 ] - [ -0.0022737600000000, -0.0006280800000000, -0.0034343700000000 ] - [ -0.0022737600000000, -0.0006280800000000, 0.0034343700000000 ] - [ -0.0003216200000000, 0.0004493100000000, -0.0007293700000000 ] - [ -0.0002661400000000, -0.0025406400000000, 0.0000000000000000 ] - [ 0.0001247500000000, -0.0003087900000000, 0.0000000000000000 ] - [ 0.0040728000000000, 0.0030153400000000, 0.0066245800000000 ] - [ -0.0001284900000000, -0.0003076400000000, -0.0020053600000000 ] - [ -0.0001284900000000, -0.0003076400000000, 0.0020053600000000 ] - [ 0.0040728000000000, 0.0030153400000000, -0.0066245800000000 ] - [ 0.0005097600000000, 0.0005915900000000, 0.0007781600000000 ] - [ 0.0005097600000000, 0.0005915900000000, -0.0007781600000000 ] - [ -0.0000169600000000, -0.0009761300000000, -0.0000789600000000 ] - [ 0.0009548000000000, -0.0023234900000000, -0.0025799900000000 ] - [ 0.0009548000000000, -0.0023234900000000, 0.0025799900000000 ] - [ -0.0000169600000000, -0.0009761300000000, 0.0000789600000000 ] - [ 0.0009916800000000, -0.0007016700000000, 0.0000000000000000 ] - [ 0.0004656000000000, -0.0002520700000000, 0.0000000000000000 ] - [ 0.0033407000000000, 0.0001379400000000, 0.0010341400000000 ] - [ 0.0033407000000000, 0.0001379400000000, -0.0010341400000000 ] - [ 0.0038560500000000, 0.0001542500000000, 0.0000000000000000 ] - [ 0.0006207800000000, 0.0000218500000000, 0.0000000000000000 ] - [ 0.0000778700000000, -0.0011542400000000, 0.0000592800000000 ] - [ 0.0000778700000000, -0.0011542400000000, -0.0000592800000000 ] - [ 0.0009236700000000, -0.0009922000000000, 0.0008404300000000 ] - [ 0.0002706300000000, -0.0002920200000000, 0.0004605900000000 ] - [ 0.0009236700000000, -0.0009922000000000, -0.0008404300000000 ] - [ 0.0002706300000000, -0.0002920200000000, -0.0004605900000000 ] - [ 0.0005427800000000, 0.0008150900000000, 0.0000000000000000 ] - [ 0.0000898400000000, 0.0002812100000000, 0.0000000000000000 ] - [ 0.0023651400000000, 0.0013387200000000, -0.0008548100000000 ] - [ 0.0003452100000000, 0.0003138600000000, -0.0004721900000000 ] - [ 0.0023651400000000, 0.0013387200000000, 0.0008548100000000 ] - [ 0.0003452100000000, 0.0003138600000000, 0.0004721900000000 ] - [ -0.0007124500000000, -0.0024731200000000, -0.0007067700000000 ] - [ -0.0007124500000000, -0.0024731200000000, 0.0007067700000000 ] - [ 0.0026733900000000, -0.0307775000000000, 0.0152624000000000 ] - [ -0.0005938700000000, 0.0001562200000000, -0.0006695600000000 ] - [ 0.0026733900000000, -0.0307775000000000, -0.0152624000000000 ] - [ -0.0005938700000000, 0.0001562200000000, 0.0006695600000000 ] - [ -0.0008753800000000, 0.0021911700000000, -0.0003210400000000 ] - [ -0.0008753800000000, 0.0021911700000000, 0.0003210400000000 ] - [ -0.0117638400000000, 0.0297453500000000, 0.0000000000000000 ] - [ -0.0006044000000000, -0.0001357000000000, 0.0000000000000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0072445800000000, 0.0017834800000000, 0.0000000000000000 ] - [ 0.0000310000000000, -0.0010637700000000, 0.0000000000000000 ] - [ 0.0059545200000000, 0.0024688500000000, -0.0062082100000000 ] - [ 0.0059545200000000, 0.0024688500000000, 0.0062082100000000 ] - [ -0.0030701600000000, 0.0033219900000000, 0.0030724100000000 ] - [ -0.0030701600000000, 0.0033219900000000, -0.0030724100000000 ] - [ 0.0033853300000000, 0.0025448700000000, 0.0055944500000000 ] - [ 0.0033853300000000, 0.0025448700000000, -0.0055944500000000 ] - [ -0.0012114500000000, -0.0053875000000000, 0.0009064700000000 ] - [ -0.0012114500000000, -0.0053875000000000, -0.0009064700000000 ] - [ 0.0016951500000000, -0.0023610100000000, 0.0000000000000000 ] - [ 0.0003823200000000, -0.0001026100000000, 0.0000000000000000 ] - [ 0.0052772900000000, 0.0019068900000000, 0.0000000000000000 ] - [ 0.0006015600000000, -0.0000688600000000, 0.0000000000000000 ] - [ -0.1009559600000000, 0.0331100800000000, 0.0000000000000000 ] - [ -0.0013798800000000, 0.0006102800000000, 0.0000000000000000 ] - [ 0.0007043400000000, -0.0002435800000000, -0.0004231400000000 ] - [ 0.0007043400000000, -0.0002435800000000, 0.0004231400000000 ] - [ 0.1043908200000000, -0.0752877300000000, 0.0000000000000000 ] - [ 0.0003801000000000, -0.0006653800000000, 0.0000000000000000 ] - [ 0.0003231100000000, -0.0004449900000000, -0.0004925500000000 ] - [ 0.0022271900000000, 0.0006101900000000, 0.0035619200000000 ] - [ 0.0022271900000000, 0.0006101900000000, -0.0035619200000000 ] - [ 0.0003231100000000, -0.0004449900000000, 0.0004925500000000 ] - [ 0.0004315400000000, 0.0022445000000000, 0.0000000000000000 ] - [ 0.0000573100000000, 0.0000538100000000, 0.0000000000000000 ] - [ -0.0040135500000000, -0.0029666800000000, -0.0067305000000000 ] - [ 0.0001189400000000, 0.0003071800000000, 0.0017730400000000 ] - [ 0.0001189400000000, 0.0003071800000000, -0.0017730400000000 ] - [ -0.0040135500000000, -0.0029666800000000, 0.0067305000000000 ] - [ -0.0003752700000000, -0.0009500600000000, -0.0007741700000000 ] - [ -0.0003752700000000, -0.0009500600000000, 0.0007741700000000 ] - [ 0.0000241200000000, 0.0009697300000000, 0.0002864000000000 ] - [ -0.0009339600000000, 0.0023015500000000, 0.0027593700000000 ] - [ -0.0009339600000000, 0.0023015500000000, -0.0027593700000000 ] - [ 0.0000241200000000, 0.0009697300000000, -0.0002864000000000 ] - [ -0.0005728100000000, 0.0006113400000000, 0.0000000000000000 ] - [ -0.0000421700000000, 0.0001653700000000, 0.0000000000000000 ] - [ -0.0034364100000000, -0.0004123800000000, -0.0010229500000000 ] - [ -0.0034364100000000, -0.0004123800000000, 0.0010229500000000 ] - [ -0.0036679400000000, 0.0001196200000000, 0.0000000000000000 ] - [ -0.0004802300000000, 0.0002581700000000, 0.0000000000000000 ] - [ -0.0004796300000000, 0.0012200000000000, -0.0000589000000000 ] - [ -0.0004796300000000, 0.0012200000000000, 0.0000589000000000 ] - [ -0.0009190200000000, 0.0009716300000000, -0.0006170000000000 ] - [ -0.0002697000000000, 0.0002812100000000, -0.0002440900000000 ] - [ -0.0009190200000000, 0.0009716300000000, 0.0006170000000000 ] - [ -0.0002697000000000, 0.0002812100000000, 0.0002440900000000 ] - [ -0.0006680300000000, -0.0004429700000000, 0.0000000000000000 ] - [ -0.0002220100000000, 0.0001024600000000, 0.0000000000000000 ] - [ -0.0023538300000000, -0.0013351300000000, 0.0006313800000000 ] - [ -0.0003319700000000, -0.0003079000000000, 0.0002563700000000 ] - [ -0.0023538300000000, -0.0013351300000000, -0.0006313800000000 ] - [ -0.0003319700000000, -0.0003079000000000, -0.0002563700000000 ] - [ 0.0005272500000000, 0.0027017800000000, 0.0007014500000000 ] - [ 0.0005272500000000, 0.0027017800000000, -0.0007014500000000 ] - [ -0.0026005000000000, 0.0311805800000000, -0.0158118600000000 ] - [ 0.0005896200000000, -0.0001533900000000, 0.0004562500000000 ] - [ -0.0026005000000000, 0.0311805800000000, 0.0158118600000000 ] - [ 0.0005896200000000, -0.0001533900000000, -0.0004562500000000 ] - [ 0.0011662700000000, -0.0021211400000000, 0.0003267000000000 ] - [ 0.0011662700000000, -0.0021211400000000, -0.0003267000000000 ] - [ 0.0115915300000000, -0.0299192800000000, 0.0000000000000000 ] - [ 0.0003445100000000, -0.0001680500000000, 0.0000000000000000 ]- atom: 19 displacement: [ -0.0049999999941095, 0.0086602540412453, 0.0000000000000000 ] forces: - [ 0.0036079100000000, -0.0049984300000000, 0.0000000000000000 ] - [ 0.0014691600000000, -0.0009705100000000, 0.0000000000000000 ] - [ 0.0088522400000000, 0.0066285700000000, -0.0103312100000000 ] - [ 0.0088522400000000, 0.0066285700000000, 0.0103312100000000 ] - [ -0.0063340000000000, 0.0028165800000000, 0.0107276700000000 ] - [ -0.0063340000000000, 0.0028165800000000, -0.0107276700000000 ] - [ 0.0044518000000000, 0.0047641100000000, 0.0066749500000000 ] - [ 0.0044518000000000, 0.0047641100000000, -0.0066749500000000 ] - [ -0.0001230000000000, -0.0100628300000000, 0.0012760400000000 ] - [ -0.0001230000000000, -0.0100628300000000, -0.0012760400000000 ] - [ 0.0012012400000000, -0.0048340300000000, 0.0000000000000000 ] - [ 0.0006278600000000, -0.0011354500000000, 0.0000000000000000 ] - [ 0.0036765800000000, -0.0019990600000000, 0.0000000000000000 ] - [ 0.0006329700000000, -0.0001788100000000, 0.0000000000000000 ] - [ -0.0895766200000000, 0.2998887300000000, 0.0000000000000000 ] - [ -0.0021813100000000, 0.0020057400000000, 0.0000000000000000 ] - [ 0.0017219000000000, 0.0000050300000000, -0.0012219400000000 ] - [ 0.0017219000000000, 0.0000050300000000, 0.0012219400000000 ] - [ 0.1195636400000000, -0.3817480900000000, 0.0000000000000000 ] - [ 0.0006848100000000, -0.0015329200000000, 0.0000000000000000 ] - [ -0.0003344800000000, -0.0005387400000000, -0.0027251100000000 ] - [ 0.0038652600000000, 0.0039511800000000, 0.0100576300000000 ] - [ 0.0038652600000000, 0.0039511800000000, -0.0100576300000000 ] - [ -0.0003344800000000, -0.0005387400000000, 0.0027251100000000 ] - [ 0.0011794700000000, 0.0048253500000000, 0.0000000000000000 ] - [ 0.0000810600000000, 0.0005055500000000, 0.0000000000000000 ] - [ -0.0040944100000000, -0.0051911900000000, -0.0078254900000000 ] - [ -0.0002307300000000, -0.0000782900000000, 0.0017755500000000 ] - [ -0.0002307300000000, -0.0000782900000000, -0.0017755500000000 ] - [ -0.0040944100000000, -0.0051911900000000, 0.0078254900000000 ] - [ -0.0003824500000000, -0.0022356200000000, -0.0008615800000000 ] - [ -0.0003824500000000, -0.0022356200000000, 0.0008615800000000 ] - [ -0.0004257800000000, 0.0020869000000000, 0.0007413200000000 ] - [ -0.0021929000000000, 0.0046313700000000, 0.0051815100000000 ] - [ -0.0021929000000000, 0.0046313700000000, -0.0051815100000000 ] - [ -0.0004257800000000, 0.0020869000000000, -0.0007413200000000 ] - [ -0.0004551800000000, 0.0011595200000000, 0.0000000000000000 ] - [ -0.0002975600000000, 0.0004866600000000, 0.0000000000000000 ] - [ -0.0041568200000000, -0.0007246700000000, -0.0013426700000000 ] - [ -0.0041568200000000, -0.0007246700000000, 0.0013426700000000 ] - [ -0.0047499800000000, 0.0003527100000000, 0.0000000000000000 ] - [ -0.0004715000000000, 0.0002843000000000, 0.0000000000000000 ] - [ -0.0015310900000000, 0.0024775200000000, -0.0000019300000000 ] - [ -0.0015310900000000, 0.0024775200000000, 0.0000019300000000 ] - [ -0.0014441100000000, 0.0015332700000000, -0.0010002100000000 ] - [ -0.0004698400000000, 0.0006496100000000, -0.0006373000000000 ] - [ -0.0014441100000000, 0.0015332700000000, 0.0010002100000000 ] - [ -0.0004698400000000, 0.0006496100000000, 0.0006373000000000 ] - [ -0.0006253600000000, 0.0005770400000000, 0.0000000000000000 ] - [ -0.0002245300000000, 0.0000214600000000, 0.0000000000000000 ] - [ -0.0010041600000000, -0.0010647300000000, 0.0009317500000000 ] - [ -0.0003653400000000, -0.0005462900000000, 0.0004634600000000 ] - [ -0.0010041600000000, -0.0010647300000000, -0.0009317500000000 ] - [ -0.0003653400000000, -0.0005462900000000, -0.0004634600000000 ] - [ 0.0006139100000000, 0.0044382000000000, 0.0011524500000000 ] - [ 0.0006139100000000, 0.0044382000000000, -0.0011524500000000 ] - [ -0.0166559000000000, 0.0293432100000000, -0.0208938700000000 ] - [ 0.0009666800000000, -0.0004495000000000, 0.0008101600000000 ] - [ -0.0166559000000000, 0.0293432100000000, 0.0208938700000000 ] - [ 0.0009666800000000, -0.0004495000000000, -0.0008101600000000 ] - [ 0.0025270900000000, -0.0029014100000000, -0.0018142000000000 ] - [ 0.0025270900000000, -0.0029014100000000, 0.0018142000000000 ] - [ -0.0010774300000000, 0.0086165200000000, 0.0000000000000000 ] - [ 0.0004270300000000, -0.0003908800000000, 0.0000000000000000 ]- atom: 19 displacement: [ 0.0049999999941095, -0.0086602540412453, 0.0000000000000000 ] forces: - [ -0.0030124500000000, 0.0044761300000000, 0.0000000000000000 ] - [ -0.0014711300000000, 0.0009382200000000, 0.0000000000000000 ] - [ -0.0088337500000000, -0.0065735400000000, 0.0103285600000000 ] - [ -0.0088337500000000, -0.0065735400000000, -0.0103285600000000 ] - [ 0.0059992900000000, -0.0023803000000000, -0.0107816200000000 ] - [ 0.0059992900000000, -0.0023803000000000, 0.0107816200000000 ] - [ -0.0037040900000000, -0.0046854400000000, -0.0066534900000000 ] - [ -0.0037040900000000, -0.0046854400000000, 0.0066534900000000 ] - [ -0.0001663400000000, 0.0094131900000000, -0.0013250900000000 ] - [ -0.0001663400000000, 0.0094131900000000, 0.0013250900000000 ] - [ -0.0008720900000000, 0.0055419600000000, 0.0000000000000000 ] - [ -0.0003429900000000, 0.0018180800000000, 0.0000000000000000 ] - [ -0.0045542600000000, 0.0018894100000000, 0.0000000000000000 ] - [ -0.0013675800000000, 0.0001019500000000, 0.0000000000000000 ] - [ 0.0853076900000000, -0.2765772200000000, 0.0000000000000000 ] - [ 0.0025950500000000, -0.0025753400000000, 0.0000000000000000 ] - [ -0.0014731800000000, 0.0003061000000000, 0.0012276200000000 ] - [ -0.0014731800000000, 0.0003061000000000, -0.0012276200000000 ] - [ -0.1154195200000000, 0.3572213100000000, 0.0000000000000000 ] - [ -0.0009874600000000, 0.0015003800000000, 0.0000000000000000 ] - [ 0.0003246700000000, 0.0005524900000000, 0.0029446500000000 ] - [ -0.0039315900000000, -0.0040139800000000, -0.0099960400000000 ] - [ -0.0039315900000000, -0.0040139800000000, 0.0099960400000000 ] - [ 0.0003246700000000, 0.0005524900000000, -0.0029446500000000 ] - [ -0.0010262600000000, -0.0051270500000000, 0.0000000000000000 ] - [ 0.0001037500000000, -0.0007508800000000, 0.0000000000000000 ] - [ 0.0040580000000000, 0.0052247400000000, 0.0076171100000000 ] - [ 0.0002233100000000, 0.0000795700000000, -0.0019761700000000 ] - [ 0.0002233100000000, 0.0000795700000000, 0.0019761700000000 ] - [ 0.0040580000000000, 0.0052247400000000, -0.0076171100000000 ] - [ 0.0005020300000000, 0.0018588100000000, 0.0008585500000000 ] - [ 0.0005020300000000, 0.0018588100000000, -0.0008585500000000 ] - [ 0.0004286000000000, -0.0020803400000000, -0.0005158900000000 ] - [ 0.0022221200000000, -0.0046624800000000, -0.0050280900000000 ] - [ 0.0022221200000000, -0.0046624800000000, 0.0050280900000000 ] - [ 0.0004286000000000, -0.0020803400000000, 0.0005158900000000 ] - [ 0.0008559500000000, -0.0012614800000000, 0.0000000000000000 ] - [ 0.0007078600000000, -0.0005797600000000, 0.0000000000000000 ] - [ 0.0040205500000000, 0.0004452900000000, 0.0013366400000000 ] - [ 0.0040205500000000, 0.0004452900000000, -0.0013366400000000 ] - [ 0.0049751700000000, -0.0000696900000000, 0.0000000000000000 ] - [ 0.0006068600000000, -0.0000063400000000, 0.0000000000000000 ] - [ 0.0011315400000000, -0.0023959100000000, 0.0000047500000000 ] - [ 0.0011315400000000, -0.0023959100000000, -0.0000047500000000 ] - [ 0.0014351800000000, -0.0015573400000000, 0.0012155300000000 ] - [ 0.0004674800000000, -0.0006577600000000, 0.0008497300000000 ] - [ 0.0014351800000000, -0.0015573400000000, -0.0012155300000000 ] - [ 0.0004674800000000, -0.0006577600000000, -0.0008497300000000 ] - [ 0.0005163400000000, -0.0001819800000000, 0.0000000000000000 ] - [ 0.0001018600000000, 0.0003675200000000, 0.0000000000000000 ] - [ 0.0010603100000000, 0.0010765100000000, -0.0011387700000000 ] - [ 0.0003757900000000, 0.0005473100000000, -0.0006744200000000 ] - [ 0.0010603100000000, 0.0010765100000000, 0.0011387700000000 ] - [ 0.0003757900000000, 0.0005473100000000, 0.0006744200000000 ] - [ -0.0007938100000000, -0.0041908000000000, -0.0011441200000000 ] - [ -0.0007938100000000, -0.0041908000000000, 0.0011441200000000 ] - [ 0.0163369800000000, -0.0286359500000000, 0.0200896700000000 ] - [ -0.0009626500000000, 0.0004521500000000, -0.0010171100000000 ] - [ 0.0163369800000000, -0.0286359500000000, -0.0200896700000000 ] - [ -0.0009626500000000, 0.0004521500000000, 0.0010171100000000 ] - [ -0.0022289500000000, 0.0029932000000000, 0.0017832300000000 ] - [ -0.0022289500000000, 0.0029932000000000, -0.0017832300000000 ] - [ 0.0009939800000000, -0.0090502500000000, 0.0000000000000000 ] - [ -0.0006937200000000, 0.0000939800000000, 0.0000000000000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000814200000000, 0.0000437500000000, 0.0035580600000000 ] - [ -0.0000051200000000, -0.0000036100000000, -0.0028602500000000 ] - [ 0.0040687800000000, 0.0012435100000000, -0.0045099400000000 ] - [ -0.0040804900000000, -0.0012615300000000, -0.0045294600000000 ] - [ -0.0007327100000000, 0.0041090900000000, -0.0012362500000000 ] - [ 0.0003089900000000, -0.0035008500000000, -0.0012411300000000 ] - [ -0.0002815400000000, -0.0013752000000000, -0.0028506900000000 ] - [ 0.0010091700000000, 0.0014143800000000, -0.0028358800000000 ] - [ -0.0009392600000000, -0.0026557400000000, -0.0005615800000000 ] - [ 0.0006452100000000, 0.0020211200000000, -0.0005566700000000 ] - [ 0.0001481000000000, 0.0003414800000000, 0.0040618500000000 ] - [ 0.0001433500000000, 0.0003363900000000, -0.0020466400000000 ] - [ -0.0003705700000000, -0.0000156800000000, 0.0045113300000000 ] - [ -0.0003664900000000, -0.0000205500000000, -0.0022160000000000 ] - [ 0.0003108600000000, -0.0011286500000000, 0.0825194200000000 ] - [ 0.0002111500000000, -0.0002935200000000, -0.0027788200000000 ] - [ -0.0000076200000000, -0.0004885500000000, 0.0000280500000000 ] - [ 0.0002914000000000, 0.0007843500000000, 0.0000345900000000 ] - [ 0.0000542700000000, 0.0003582100000000, -0.0705737500000000 ] - [ -0.0001498000000000, -0.0000114900000000, 0.0005180000000000 ] - [ 0.0007596000000000, -0.0004775300000000, 0.0010516600000000 ] - [ -0.0004851700000000, 0.0022299400000000, 0.0009036800000000 ] - [ 0.0004855500000000, -0.0022390400000000, 0.0007031400000000 ] - [ -0.0007593300000000, 0.0004768500000000, 0.0008581500000000 ] - [ 0.0000855600000000, -0.0001286500000000, -0.0007811200000000 ] - [ 0.0000886300000000, -0.0001225900000000, 0.0004174700000000 ] - [ 0.0029078100000000, 0.0010854400000000, 0.0028960300000000 ] - [ 0.0001837700000000, 0.0002728200000000, 0.0010050200000000 ] - [ -0.0001895600000000, -0.0002780400000000, 0.0012127400000000 ] - [ -0.0028655800000000, -0.0010717700000000, 0.0030637700000000 ] - [ 0.0001274100000000, 0.0001072800000000, 0.0003135000000000 ] - [ -0.0000114400000000, -0.0004955700000000, 0.0003169300000000 ] - [ -0.0000490300000000, 0.0006640200000000, 0.0008353400000000 ] - [ 0.0001249100000000, -0.0005411900000000, -0.0004856400000000 ] - [ -0.0001196000000000, 0.0005296900000000, -0.0006743700000000 ] - [ 0.0000485100000000, -0.0006656900000000, 0.0006359100000000 ] - [ 0.0002049900000000, -0.0000517100000000, -0.0005863600000000 ] - [ 0.0002144000000000, -0.0000534600000000, 0.0003485800000000 ] - [ 0.0010888800000000, 0.0000165100000000, 0.0006911300000000 ] - [ -0.0012054100000000, -0.0002839600000000, 0.0006884500000000 ] - [ 0.0000774800000000, 0.0001362100000000, -0.0007811000000000 ] - [ 0.0000585800000000, 0.0001397700000000, 0.0004157700000000 ] - [ -0.0002207200000000, 0.0005298900000000, 0.0001454000000000 ] - [ -0.0001951800000000, -0.0004349400000000, 0.0001502800000000 ] - [ -0.0009246200000000, 0.0009080300000000, -0.0016174400000000 ] - [ 0.0002794300000000, -0.0005777700000000, 0.0012805300000000 ] - [ 0.0009251100000000, -0.0009150200000000, -0.0018188400000000 ] - [ -0.0002743700000000, 0.0005690800000000, 0.0010726800000000 ] - [ -0.0000556900000000, 0.0001955400000000, -0.0006628500000000 ] - [ -0.0000587900000000, 0.0001986800000000, 0.0003584700000000 ] - [ 0.0011742400000000, 0.0010288500000000, -0.0019481100000000 ] - [ -0.0003812700000000, -0.0005651000000000, 0.0011745000000000 ] - [ -0.0011635500000000, -0.0010232600000000, -0.0017420000000000 ] - [ 0.0003947300000000, 0.0005777200000000, 0.0013928900000000 ] - [ 0.0002242100000000, 0.0014836600000000, 0.0006858100000000 ] - [ -0.0004013300000000, -0.0012532000000000, 0.0006932100000000 ] - [ 0.0166376400000000, -0.0294388800000000, -0.0002937600000000 ] - [ 0.0007095800000000, -0.0000523100000000, 0.0014239100000000 ] - [ -0.0170097700000000, 0.0298812500000000, 0.0000200100000000 ] - [ -0.0007108300000000, 0.0000508200000000, 0.0016285900000000 ] - [ -0.0001824400000000, -0.0022591400000000, 0.0020307100000000 ] - [ 0.0004651800000000, 0.0022610900000000, 0.0019811000000000 ] - [ -0.0000417900000000, -0.0001640400000000, -0.0158524000000000 ] - [ -0.0001370000000000, -0.0001472300000000, 0.0004144000000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027700000000000, 0.0002128100000000, -0.0024956700000000 ] - [ 0.0014076200000000, 0.0003537300000000, -0.0004336300000000 ] - [ -0.0068208600000000, 0.0079374900000000, 0.0034610800000000 ] - [ -0.0002052100000000, 0.0007865800000000, -0.0027397800000000 ] - [ 0.1625032300000000, -0.0102772200000000, 0.0946903200000000 ] - [ 0.0018878100000000, -0.0008128200000000, -0.0048576100000000 ] - [ -0.0034143700000000, -0.0037376900000000, 0.0091170600000000 ] - [ -0.0012738800000000, -0.0004660000000000, -0.0041216200000000 ] - [ -0.0051351500000000, 0.0056424200000000, 0.0098469500000000 ] - [ -0.0002027600000000, 0.0011598800000000, -0.0041371600000000 ] - [ 0.0018886600000000, -0.0008199700000000, -0.0013899400000000 ] - [ 0.0062155800000000, 0.0067507800000000, 0.0002836700000000 ] - [ -0.0034996700000000, 0.0006186600000000, -0.0050910400000000 ] - [ -0.0061538200000000, 0.0009260900000000, 0.0040442100000000 ] - [ 0.0009870200000000, 0.0011266400000000, -0.0033894300000000 ] - [ 0.0023668400000000, -0.0039646200000000, 0.0025928100000000 ] - [ 0.0215836000000000, -0.0040280300000000, 0.0393770800000000 ] - [ -0.0005765700000000, 0.0000950900000000, 0.0007743500000000 ] - [ -0.0004642400000000, -0.0006025500000000, 0.0007599300000000 ] - [ -0.0024032900000000, 0.0031794200000000, -0.0004865500000000 ] - [ -0.1780408100000000, 0.0265393900000000, -0.1498034500000000 ] - [ 0.0005455900000000, 0.0000207100000000, 0.0022283900000000 ] - [ -0.0184543100000000, -0.0021105000000000, -0.0069901500000000 ] - [ -0.0026672300000000, 0.0002515000000000, 0.0037390900000000 ] - [ -0.0004204000000000, -0.0000231700000000, 0.0003342700000000 ] - [ -0.0018625400000000, -0.0066086400000000, 0.0023931200000000 ] - [ -0.0004979400000000, -0.0002663000000000, -0.0025068500000000 ] - [ 0.0012890700000000, 0.0023703600000000, 0.0035675300000000 ] - [ 0.0046897900000000, 0.0064992200000000, -0.0054899800000000 ] - [ -0.0002671500000000, -0.0006290700000000, 0.0019626800000000 ] - [ 0.0004678500000000, 0.0014074600000000, -0.0015247400000000 ] - [ 0.0003487000000000, 0.0002739600000000, 0.0007461300000000 ] - [ 0.0072561200000000, -0.0050352600000000, -0.0051358700000000 ] - [ -0.0003056000000000, 0.0006095100000000, 0.0019729500000000 ] - [ -0.0001510900000000, 0.0004634700000000, -0.0028221300000000 ] - [ 0.0012859100000000, -0.0023711500000000, 0.0036156100000000 ] - [ -0.0005589300000000, 0.0003890100000000, 0.0003690000000000 ] - [ -0.0009700500000000, -0.0002823500000000, -0.0004989000000000 ] - [ 0.0020112300000000, 0.0001882100000000, -0.0012585900000000 ] - [ 0.0007431000000000, -0.0001530500000000, 0.0006381200000000 ] - [ 0.0020811700000000, -0.0000691000000000, 0.0005996800000000 ] - [ 0.0052204400000000, 0.0000311400000000, -0.0005241300000000 ] - [ 0.0020375700000000, -0.0014999500000000, -0.0015131500000000 ] - [ 0.0002433300000000, -0.0004731500000000, 0.0007584400000000 ] - [ -0.0001542700000000, -0.0001361500000000, 0.0003735700000000 ] - [ -0.0006635200000000, -0.0014863500000000, 0.0010636600000000 ] - [ -0.0005070200000000, 0.0006840500000000, 0.0010357000000000 ] - [ -0.0000473100000000, -0.0018954700000000, -0.0019801800000000 ] - [ 0.0005774300000000, -0.0003009700000000, 0.0008890800000000 ] - [ 0.0009007100000000, -0.0001541600000000, -0.0006599800000000 ] - [ -0.0002569500000000, -0.0008218400000000, 0.0019709200000000 ] - [ 0.0022047900000000, 0.0006039000000000, -0.0032342400000000 ] - [ 0.0018275500000000, 0.0000557900000000, 0.0026913800000000 ] - [ 0.0005559600000000, -0.0002641200000000, -0.0006303500000000 ] - [ 0.0007983800000000, -0.0020826400000000, -0.0014793300000000 ] - [ -0.0003082900000000, -0.0005210700000000, 0.0006944200000000 ] - [ 0.0007276600000000, -0.0001983800000000, 0.0014886100000000 ] - [ -0.0014387600000000, 0.0000053400000000, -0.0026162400000000 ] - [ -0.0005887200000000, -0.0010920600000000, 0.0020026200000000 ] - [ -0.0005861800000000, 0.0006266100000000, 0.0002434300000000 ] - [ 0.0028791700000000, -0.0173844000000000, 0.0167329900000000 ] - [ -0.0004469100000000, 0.0007904000000000, 0.0007139300000000 ] - [ -0.0005163600000000, -0.0004896000000000, 0.0003393100000000 ] - [ -0.0004417100000000, 0.0004581700000000, -0.0003013900000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0026829000000000, -0.0001858000000000, 0.0024163700000000 ] - [ -0.0012907800000000, -0.0002837300000000, 0.0006704700000000 ] - [ 0.0067944000000000, -0.0078946200000000, -0.0034435900000000 ] - [ 0.0002004400000000, -0.0007995800000000, 0.0027052300000000 ] - [ -0.1666290300000000, 0.0123694300000000, -0.1011487800000000 ] - [ -0.0023120800000000, 0.0013760300000000, 0.0048017200000000 ] - [ 0.0041160900000000, 0.0038071000000000, -0.0090009100000000 ] - [ 0.0019952400000000, 0.0005443300000000, 0.0040646900000000 ] - [ 0.0049067800000000, -0.0062609800000000, -0.0097208100000000 ] - [ -0.0000591500000000, -0.0018181400000000, 0.0040775600000000 ] - [ -0.0016314200000000, 0.0014646700000000, 0.0013737700000000 ] - [ -0.0058362900000000, -0.0060468200000000, -0.0002590600000000 ] - [ 0.0027608300000000, -0.0007236100000000, 0.0050706200000000 ] - [ 0.0053385400000000, -0.0009913700000000, -0.0040222000000000 ] - [ -0.0005610100000000, -0.0016668600000000, 0.0033783600000000 ] - [ -0.0019322600000000, 0.0033969000000000, -0.0025808900000000 ] - [ -0.0223693400000000, 0.0039743600000000, -0.0405043700000000 ] - [ 0.0008455200000000, 0.0002035500000000, -0.0007617100000000 ] - [ 0.0001617400000000, 0.0005587600000000, -0.0007546300000000 ] - [ 0.0020803200000000, -0.0032087600000000, 0.0004737100000000 ] - [ 0.1821034800000000, -0.0279307600000000, 0.1569991900000000 ] - [ -0.0005406700000000, -0.0000262900000000, -0.0019982300000000 ] - [ 0.0185519000000000, 0.0020505200000000, 0.0073178300000000 ] - [ 0.0026270900000000, -0.0002529700000000, -0.0038908600000000 ] - [ 0.0005826800000000, -0.0002210600000000, -0.0003257800000000 ] - [ 0.0020024700000000, 0.0062535500000000, -0.0023667200000000 ] - [ 0.0004789700000000, 0.0002531400000000, 0.0022643600000000 ] - [ -0.0012817800000000, -0.0023351700000000, -0.0037251800000000 ] - [ -0.0046357700000000, -0.0064078700000000, 0.0056209100000000 ] - [ 0.0002578500000000, 0.0006225900000000, -0.0017351600000000 ] - [ -0.0003413400000000, -0.0017902600000000, 0.0015021800000000 ] - [ -0.0002233000000000, -0.0006584400000000, -0.0007365400000000 ] - [ -0.0071196500000000, 0.0049564200000000, 0.0052673600000000 ] - [ 0.0003028000000000, -0.0005978500000000, -0.0017413400000000 ] - [ 0.0001376700000000, -0.0004500000000000, 0.0025823900000000 ] - [ -0.0012641400000000, 0.0023422100000000, -0.0037671900000000 ] - [ 0.0009813100000000, -0.0004788400000000, -0.0003647900000000 ] - [ 0.0013694700000000, 0.0001949600000000, 0.0004916300000000 ] - [ -0.0021438500000000, -0.0004554300000000, 0.0012428100000000 ] - [ -0.0008811100000000, -0.0001160500000000, -0.0006297600000000 ] - [ -0.0019300100000000, 0.0003403700000000, -0.0005964100000000 ] - [ -0.0050171500000000, 0.0002426300000000, 0.0005207400000000 ] - [ -0.0024532500000000, 0.0015806700000000, 0.0014909300000000 ] - [ -0.0006583700000000, 0.0005644500000000, -0.0007466200000000 ] - [ 0.0001483800000000, 0.0001441800000000, -0.0001804800000000 ] - [ 0.0006428200000000, 0.0014724100000000, -0.0008563700000000 ] - [ 0.0004981200000000, -0.0006699200000000, -0.0012171600000000 ] - [ 0.0000370900000000, 0.0018788200000000, 0.0017590000000000 ] - [ -0.0006977800000000, 0.0007023000000000, -0.0008888400000000 ] - [ -0.0010147800000000, 0.0005429900000000, 0.0006586000000000 ] - [ 0.0002623300000000, 0.0008164900000000, -0.0021600400000000 ] - [ -0.0021720300000000, -0.0005963900000000, 0.0030039300000000 ] - [ -0.0018081700000000, -0.0000511300000000, -0.0024750300000000 ] - [ -0.0005376100000000, 0.0002632700000000, 0.0008386300000000 ] - [ -0.0009781600000000, 0.0023143000000000, 0.0014641800000000 ] - [ 0.0001337500000000, 0.0007681500000000, -0.0006847300000000 ] - [ -0.0007098500000000, 0.0001942400000000, -0.0016716300000000 ] - [ 0.0014383500000000, -0.0000059700000000, 0.0024059500000000 ] - [ 0.0005958300000000, 0.0010864500000000, -0.0018058800000000 ] - [ 0.0005965400000000, -0.0006273100000000, -0.0000456300000000 ] - [ -0.0023779100000000, 0.0176379800000000, -0.0169184500000000 ] - [ 0.0007527100000000, -0.0007737000000000, -0.0007033400000000 ] - [ 0.0002311900000000, 0.0001754300000000, -0.0003390900000000 ] - [ 0.0001582400000000, -0.0007679700000000, 0.0003050400000000 ]- atom: 21 displacement: [ -0.0049999999941095, 0.0086602540412453, 0.0000000000000000 ] forces: - [ -0.0011218600000000, 0.0007385100000000, 0.0007631500000000 ] - [ 0.0037204200000000, 0.0036267500000000, 0.0053178600000000 ] - [ 0.0087148000000000, -0.0087161700000000, -0.0029369300000000 ] - [ 0.0008372600000000, -0.0005799200000000, 0.0016706000000000 ] - [ -0.1031154200000000, 0.0848152100000000, -0.0853361500000000 ] - [ -0.0016090800000000, 0.0014599000000000, 0.0029009700000000 ] - [ 0.0008110900000000, 0.0001655800000000, -0.0020752700000000 ] - [ 0.0010711700000000, 0.0000596700000000, 0.0021365900000000 ] - [ 0.0038438900000000, -0.0032571600000000, -0.0062088100000000 ] - [ 0.0001558800000000, -0.0012481700000000, 0.0021542800000000 ] - [ -0.0006135700000000, 0.0003796500000000, 0.0006439900000000 ] - [ -0.0008987300000000, -0.0064440400000000, 0.0010310300000000 ] - [ 0.0016809200000000, 0.0007241400000000, 0.0034464400000000 ] - [ 0.0029544000000000, 0.0005712400000000, -0.0025710300000000 ] - [ -0.0011399400000000, -0.0011210500000000, 0.0038345500000000 ] - [ -0.0002689100000000, -0.0012105900000000, -0.0020094400000000 ] - [ 0.0054263200000000, -0.0095103800000000, -0.0073758100000000 ] - [ 0.0005164600000000, 0.0000647600000000, -0.0004623000000000 ] - [ 0.0003932100000000, -0.0000534700000000, -0.0007926100000000 ] - [ 0.0004312100000000, 0.0020743100000000, 0.0021929800000000 ] - [ 0.1149034400000000, -0.0886142900000000, 0.1160559100000000 ] - [ -0.0002445100000000, -0.0000957600000000, -0.0010919500000000 ] - [ 0.0074901100000000, -0.0111761400000000, 0.0106089600000000 ] - [ 0.0015390400000000, -0.0003525200000000, -0.0023866000000000 ] - [ 0.0004368100000000, -0.0000681700000000, -0.0001840400000000 ] - [ 0.0001406100000000, 0.0045559400000000, -0.0028780600000000 ] - [ 0.0004229500000000, 0.0001235300000000, 0.0006334100000000 ] - [ -0.0006384900000000, -0.0012494400000000, -0.0020330300000000 ] - [ 0.0001564500000000, -0.0009462000000000, 0.0017378100000000 ] - [ 0.0001572300000000, 0.0003265500000000, -0.0008599800000000 ] - [ -0.0000385400000000, -0.0002700900000000, 0.0003809400000000 ] - [ -0.0000648200000000, -0.0004004400000000, -0.0004031400000000 ] - [ -0.0047987000000000, 0.0025879800000000, 0.0030201900000000 ] - [ 0.0000971300000000, -0.0002390600000000, -0.0007684100000000 ] - [ 0.0000555800000000, -0.0005227000000000, 0.0017188700000000 ] - [ -0.0006478700000000, 0.0011105200000000, -0.0018856600000000 ] - [ 0.0004626000000000, -0.0001454600000000, -0.0002071700000000 ] - [ -0.0000470400000000, 0.0021294600000000, -0.0008222100000000 ] - [ -0.0007100100000000, -0.0002294800000000, 0.0003264500000000 ] - [ -0.0004028800000000, -0.0000798600000000, -0.0003551300000000 ] - [ -0.0015156300000000, 0.0000714900000000, -0.0005495100000000 ] - [ -0.0028364300000000, 0.0000593400000000, 0.0004000700000000 ] - [ -0.0017105600000000, 0.0009407700000000, 0.0008819700000000 ] - [ -0.0005364300000000, 0.0003753300000000, -0.0003687000000000 ] - [ -0.0001547300000000, 0.0005475700000000, -0.0003668600000000 ] - [ -0.0003548100000000, 0.0018931200000000, -0.0014391400000000 ] - [ 0.0001779100000000, -0.0001929400000000, -0.0006309200000000 ] - [ -0.0006702000000000, 0.0021405100000000, 0.0016178000000000 ] - [ -0.0004038500000000, -0.0000201500000000, -0.0005150000000000 ] - [ -0.0005376500000000, -0.0001425100000000, 0.0003665600000000 ] - [ 0.0000813500000000, 0.0003408500000000, -0.0013805000000000 ] - [ -0.0015073900000000, -0.0010365500000000, 0.0022299400000000 ] - [ -0.0014535100000000, -0.0010209300000000, -0.0022093200000000 ] - [ -0.0003883200000000, 0.0000029900000000, 0.0005546500000000 ] - [ -0.0013968500000000, 0.0020889100000000, 0.0011606800000000 ] - [ -0.0000598400000000, 0.0005401500000000, -0.0003864600000000 ] - [ -0.0005246900000000, 0.0000554200000000, -0.0015121900000000 ] - [ 0.0007318500000000, 0.0005974100000000, 0.0017524300000000 ] - [ 0.0008466600000000, 0.0011758300000000, -0.0022584700000000 ] - [ -0.0006430700000000, 0.0003128100000000, 0.0009998800000000 ] - [ -0.0284099000000000, 0.0228075800000000, -0.0346610800000000 ] - [ 0.0005908500000000, -0.0007519300000000, -0.0003956700000000 ] - [ 0.0003111500000000, 0.0000737200000000, -0.0003934800000000 ] - [ 0.0003055300000000, 0.0001580500000000, 0.0001720400000000 ]- atom: 21 displacement: [ 0.0049999999941095, -0.0086602540412453, 0.0000000000000000 ] forces: - [ 0.0011580400000000, -0.0007241100000000, -0.0008191400000000 ] - [ -0.0037839700000000, -0.0037042400000000, -0.0053879100000000 ] - [ -0.0086325100000000, 0.0086892400000000, 0.0029298000000000 ] - [ -0.0008294400000000, 0.0005629300000000, -0.0016885600000000 ] - [ 0.1006972600000000, -0.0840421800000000, 0.0818318400000000 ] - [ 0.0011891800000000, -0.0008789700000000, -0.0029223500000000 ] - [ -0.0000569200000000, -0.0000832000000000, 0.0020691000000000 ] - [ -0.0003497300000000, 0.0000102000000000, -0.0021524800000000 ] - [ -0.0041504300000000, 0.0025727300000000, 0.0062487400000000 ] - [ -0.0004319500000000, 0.0005772200000000, -0.0021666200000000 ] - [ 0.0008968200000000, 0.0002679900000000, -0.0006430700000000 ] - [ 0.0011132600000000, 0.0070942900000000, -0.0010502700000000 ] - [ -0.0024110500000000, -0.0007856900000000, -0.0034539700000000 ] - [ -0.0037026200000000, -0.0006263600000000, 0.0025780400000000 ] - [ 0.0015355700000000, 0.0005559800000000, -0.0038044700000000 ] - [ 0.0006668600000000, 0.0006612900000000, 0.0020046200000000 ] - [ -0.0051046800000000, 0.0095531600000000, 0.0074398700000000 ] - [ -0.0002378700000000, 0.0002388400000000, 0.0004659100000000 ] - [ -0.0006882900000000, 0.0000056400000000, 0.0007899400000000 ] - [ -0.0007351800000000, -0.0020817900000000, -0.0021582000000000 ] - [ -0.1123170900000000, 0.0877740300000000, -0.1115220300000000 ] - [ 0.0002567500000000, 0.0000913300000000, 0.0013174200000000 ] - [ -0.0074030800000000, 0.0111085200000000, -0.0105600100000000 ] - [ -0.0015451200000000, 0.0003497700000000, 0.0021931800000000 ] - [ -0.0002579100000000, -0.0001686300000000, 0.0001864600000000 ] - [ 0.0000810100000000, -0.0048019100000000, 0.0028981400000000 ] - [ -0.0004363400000000, -0.0001314000000000, -0.0008420400000000 ] - [ 0.0006336700000000, 0.0012589300000000, 0.0018433700000000 ] - [ -0.0001748800000000, 0.0009348900000000, -0.0015357800000000 ] - [ -0.0001713000000000, -0.0003398000000000, 0.0010874800000000 ] - [ 0.0001617800000000, -0.0001346600000000, -0.0003787500000000 ] - [ 0.0001923000000000, 0.0000100800000000, 0.0004080200000000 ] - [ 0.0048574900000000, -0.0025981600000000, -0.0028335000000000 ] - [ -0.0001022300000000, 0.0002544100000000, 0.0009931800000000 ] - [ -0.0000624000000000, 0.0005407300000000, -0.0019430300000000 ] - [ 0.0006493200000000, -0.0011074300000000, 0.0016858300000000 ] - [ -0.0000450200000000, 0.0000573600000000, 0.0002086300000000 ] - [ 0.0004744900000000, -0.0022418900000000, 0.0008364000000000 ] - [ 0.0005502600000000, -0.0000416600000000, -0.0003245400000000 ] - [ 0.0002762400000000, -0.0001970900000000, 0.0003583400000000 ] - [ 0.0016443200000000, 0.0002045600000000, 0.0005492600000000 ] - [ 0.0029910100000000, 0.0002186900000000, -0.0004018300000000 ] - [ 0.0012948300000000, -0.0008427800000000, -0.0008882600000000 ] - [ 0.0001128800000000, -0.0002782500000000, 0.0003729300000000 ] - [ 0.0001477500000000, -0.0005419300000000, 0.0005617700000000 ] - [ 0.0003651900000000, -0.0018970200000000, 0.0016553900000000 ] - [ -0.0001821200000000, 0.0001947200000000, 0.0004261900000000 ] - [ 0.0006709700000000, -0.0021423700000000, -0.0018165100000000 ] - [ 0.0002820800000000, 0.0004163000000000, 0.0005165300000000 ] - [ 0.0004190500000000, 0.0005368500000000, -0.0003684400000000 ] - [ -0.0000751000000000, -0.0003406000000000, 0.0011795700000000 ] - [ 0.0015300600000000, 0.0010361100000000, -0.0024449200000000 ] - [ 0.0014650900000000, 0.0010104600000000, 0.0024153600000000 ] - [ 0.0004049600000000, 0.0000029700000000, -0.0003427700000000 ] - [ 0.0012519900000000, -0.0018441200000000, -0.0011736300000000 ] - [ -0.0001279800000000, -0.0002958300000000, 0.0003897700000000 ] - [ 0.0005269900000000, -0.0000575900000000, 0.0013040300000000 ] - [ -0.0007187200000000, -0.0005988200000000, -0.0019382100000000 ] - [ -0.0008350300000000, -0.0011682200000000, 0.0024390600000000 ] - [ 0.0006479500000000, -0.0003161400000000, -0.0007964300000000 ] - [ 0.0278793700000000, -0.0217018900000000, 0.0335523300000000 ] - [ -0.0002829800000000, 0.0007843600000000, 0.0003986500000000 ] - [ -0.0005880100000000, -0.0003863500000000, 0.0003921100000000 ] - [ -0.0005848300000000, -0.0004734800000000, -0.0001695600000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0115482900000000, 0.0036003500000000, -0.0124136800000000 ] - [ -0.0023154200000000, -0.0004460300000000, -0.0010649300000000 ] - [ -0.0062256200000000, 0.0067459200000000, 0.0067635200000000 ] - [ -0.0000104500000000, 0.0006336400000000, -0.0060662100000000 ] - [ 0.1035474600000000, -0.0208633600000000, 0.2188249600000000 ] - [ 0.0017691700000000, -0.0007598600000000, -0.0105521800000000 ] - [ -0.0011205300000000, -0.0012680000000000, 0.0109664400000000 ] - [ -0.0011929700000000, -0.0003869500000000, -0.0072463200000000 ] - [ -0.0015625200000000, 0.0029567700000000, 0.0115989200000000 ] - [ -0.0001445400000000, 0.0008896900000000, -0.0071231000000000 ] - [ 0.0012448300000000, -0.0049042000000000, -0.0028886000000000 ] - [ 0.0027923200000000, 0.0113022400000000, 0.0005370400000000 ] - [ -0.0023133100000000, 0.0000762300000000, -0.0052665000000000 ] - [ -0.0046125900000000, 0.0002916500000000, 0.0032512900000000 ] - [ -0.0004313300000000, 0.0039709000000000, -0.0033609300000000 ] - [ 0.0046976100000000, -0.0091571200000000, 0.0042831200000000 ] - [ 0.0127817800000000, -0.0069113800000000, 0.0042190900000000 ] - [ -0.0004777400000000, 0.0001131700000000, 0.0015843500000000 ] - [ 0.0004656300000000, -0.0029568800000000, 0.0009613800000000 ] - [ -0.0036553300000000, 0.0095652000000000, 0.0008053300000000 ] - [ -0.1483886800000000, 0.0410789300000000, -0.2800980600000000 ] - [ 0.0021181500000000, -0.0001760100000000, 0.0055976100000000 ] - [ 0.0070952100000000, -0.0080400500000000, 0.0550324700000000 ] - [ -0.0038254700000000, 0.0004371700000000, 0.0069982800000000 ] - [ 0.0000858100000000, 0.0020549000000000, 0.0011096000000000 ] - [ -0.0009499500000000, -0.0084819300000000, 0.0029950200000000 ] - [ -0.0018372000000000, -0.0020585000000000, -0.0043884800000000 ] - [ 0.0017856200000000, 0.0032481100000000, 0.0053611100000000 ] - [ 0.0029003600000000, 0.0043002100000000, -0.0068775700000000 ] - [ -0.0008897600000000, -0.0016367100000000, 0.0039639100000000 ] - [ 0.0003131900000000, 0.0004974900000000, -0.0018032300000000 ] - [ 0.0003401600000000, 0.0002510600000000, 0.0012952300000000 ] - [ 0.0039144700000000, -0.0041525500000000, -0.0068935500000000 ] - [ -0.0008755500000000, 0.0016399900000000, 0.0039652500000000 ] - [ -0.0016429100000000, 0.0018003400000000, -0.0043919900000000 ] - [ 0.0017170000000000, -0.0032290700000000, 0.0053573600000000 ] - [ -0.0007047300000000, 0.0014888400000000, 0.0007381600000000 ] - [ 0.0004529200000000, -0.0035459400000000, 0.0007055100000000 ] - [ 0.0010601400000000, 0.0000652400000000, -0.0017076500000000 ] - [ 0.0007028400000000, -0.0001592200000000, 0.0011732400000000 ] - [ 0.0006795100000000, -0.0000081400000000, 0.0007390100000000 ] - [ 0.0051731200000000, 0.0002796700000000, -0.0005850100000000 ] - [ 0.0008627700000000, -0.0008530900000000, -0.0017511300000000 ] - [ 0.0002018400000000, -0.0004219500000000, 0.0012804600000000 ] - [ -0.0002848900000000, 0.0006672600000000, -0.0000222200000000 ] - [ 0.0002607100000000, -0.0028356600000000, 0.0023657700000000 ] - [ -0.0007872600000000, 0.0019266400000000, 0.0025101000000000 ] - [ 0.0007778800000000, -0.0031675000000000, -0.0036536600000000 ] - [ 0.0003705700000000, -0.0001635500000000, 0.0008607700000000 ] - [ 0.0005092700000000, 0.0002357300000000, -0.0005447500000000 ] - [ -0.0005247000000000, -0.0009992000000000, 0.0025151100000000 ] - [ 0.0017365800000000, 0.0011752700000000, -0.0036517600000000 ] - [ 0.0015649200000000, 0.0002234600000000, 0.0023970500000000 ] - [ 0.0004716300000000, 0.0000478900000000, -0.0000520700000000 ] - [ -0.0004077200000000, -0.0009253100000000, -0.0018371000000000 ] - [ -0.0003078200000000, -0.0004399400000000, 0.0012838200000000 ] - [ 0.0015798100000000, -0.0007112700000000, 0.0024651600000000 ] - [ -0.0025270900000000, 0.0006898800000000, -0.0040708300000000 ] - [ -0.0001576300000000, -0.0011175300000000, 0.0013158800000000 ] - [ -0.0019102700000000, 0.0016259500000000, 0.0012889400000000 ] - [ 0.0156606800000000, -0.0146547600000000, 0.0000007900000000 ] - [ -0.0004253900000000, 0.0007793800000000, 0.0015218800000000 ] - [ -0.0005100400000000, -0.0011829500000000, 0.0003459600000000 ] - [ -0.0001628600000000, 0.0019554400000000, -0.0006673900000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0116727600000000, -0.0036476100000000, 0.0124222700000000 ] - [ 0.0026396600000000, 0.0005176600000000, 0.0013802800000000 ] - [ 0.0061858500000000, -0.0066975000000000, -0.0067447300000000 ] - [ 0.0000237900000000, -0.0006431400000000, 0.0060476700000000 ] - [ -0.1139718000000000, 0.0248914200000000, -0.2317406400000000 ] - [ -0.0021511300000000, 0.0013198300000000, 0.0105208600000000 ] - [ 0.0018711800000000, 0.0013578300000000, -0.0110128900000000 ] - [ 0.0018964600000000, 0.0004562300000000, 0.0072091700000000 ] - [ 0.0013522800000000, -0.0036015100000000, -0.0115974100000000 ] - [ -0.0001186300000000, -0.0015315500000000, 0.0070878900000000 ] - [ -0.0009625700000000, 0.0056158100000000, 0.0028561500000000 ] - [ -0.0024391700000000, -0.0106058100000000, -0.0004683000000000 ] - [ 0.0015563600000000, -0.0001600800000000, 0.0052026000000000 ] - [ 0.0038222300000000, -0.0003640100000000, -0.0031972800000000 ] - [ 0.0008698900000000, -0.0045704500000000, 0.0033052700000000 ] - [ -0.0042508700000000, 0.0085581800000000, -0.0042097500000000 ] - [ -0.0126950200000000, 0.0072039700000000, -0.0039390700000000 ] - [ 0.0007227800000000, 0.0001683300000000, -0.0015821200000000 ] - [ -0.0007727000000000, 0.0029054500000000, -0.0009422400000000 ] - [ 0.0033277800000000, -0.0095394700000000, -0.0008114400000000 ] - [ 0.1585459200000000, -0.0446737400000000, 0.2942755500000000 ] - [ -0.0021077200000000, 0.0001716900000000, -0.0053610200000000 ] - [ -0.0072163600000000, 0.0081449300000000, -0.0572956200000000 ] - [ 0.0038094300000000, -0.0004442900000000, -0.0071880500000000 ] - [ 0.0000945900000000, -0.0023146000000000, -0.0011019200000000 ] - [ 0.0011267700000000, 0.0081284200000000, -0.0029702300000000 ] - [ 0.0018221300000000, 0.0020626100000000, 0.0041935600000000 ] - [ -0.0017879000000000, -0.0032251700000000, -0.0055519900000000 ] - [ -0.0029604700000000, -0.0043387600000000, 0.0070891000000000 ] - [ 0.0008772000000000, 0.0016306200000000, -0.0037302800000000 ] - [ -0.0001993000000000, -0.0008611300000000, 0.0018163700000000 ] - [ -0.0002182600000000, -0.0006030900000000, -0.0012914600000000 ] - [ -0.0039317100000000, 0.0041622900000000, 0.0070801200000000 ] - [ 0.0008741100000000, -0.0016207900000000, -0.0037274700000000 ] - [ 0.0016450800000000, -0.0017950500000000, 0.0041879100000000 ] - [ -0.0017040200000000, 0.0032238100000000, -0.0055519500000000 ] - [ 0.0010980100000000, -0.0015901600000000, -0.0007279400000000 ] - [ -0.0000793900000000, 0.0034349600000000, -0.0007167100000000 ] - [ -0.0011889400000000, -0.0003355800000000, 0.0017165600000000 ] - [ -0.0007983900000000, -0.0001152700000000, -0.0011705600000000 ] - [ -0.0005441100000000, 0.0002905000000000, -0.0007244400000000 ] - [ -0.0050103000000000, 0.0000062800000000, 0.0005702900000000 ] - [ -0.0012619400000000, 0.0009325300000000, 0.0017545200000000 ] - [ -0.0005926400000000, 0.0005050000000000, -0.0012756900000000 ] - [ 0.0002879600000000, -0.0007042300000000, 0.0002813400000000 ] - [ -0.0002757700000000, 0.0028129500000000, -0.0021538000000000 ] - [ 0.0007852500000000, -0.0019464500000000, -0.0027233500000000 ] - [ -0.0007832300000000, 0.0031333300000000, 0.0033863100000000 ] - [ -0.0004809800000000, 0.0005261300000000, -0.0008476600000000 ] - [ -0.0006176100000000, 0.0001256900000000, 0.0005329900000000 ] - [ 0.0005394300000000, 0.0010045800000000, -0.0027182900000000 ] - [ -0.0016980300000000, -0.0011552200000000, 0.0033892100000000 ] - [ -0.0015205700000000, -0.0002028500000000, -0.0021238200000000 ] - [ -0.0004561800000000, -0.0000452400000000, 0.0002548700000000 ] - [ 0.0001844000000000, 0.0011510600000000, 0.0018446300000000 ] - [ 0.0001123000000000, 0.0006589000000000, -0.0012800800000000 ] - [ -0.0015902000000000, 0.0007201600000000, -0.0026750800000000 ] - [ 0.0024968900000000, -0.0006792600000000, 0.0038092600000000 ] - [ 0.0001286200000000, 0.0011198400000000, -0.0010547600000000 ] - [ 0.0018904900000000, -0.0016056800000000, -0.0010711700000000 ] - [ -0.0153999700000000, 0.0147024800000000, 0.0002633100000000 ] - [ 0.0007101500000000, -0.0007027400000000, -0.0015189100000000 ] - [ 0.0002503600000000, 0.0008990100000000, -0.0003347800000000 ] - [ -0.0000887000000000, -0.0022220900000000, 0.0006548600000000 ]