# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9fc43cff-16b1-4795-863b-6d291413fe10/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 Na3CuO3 / P4_2/mnm (136) / materials id 761827](https://mdr.nims.go.jp/datasets/2a2d77eb-d2f2-4c8e-b3ed-0092fd999f52) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.139371990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.139371990000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.433673900000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.629592030000000, 0.874149230000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.625850770000000, 0.129592030000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.648912830000000, 0.648912830000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.851087170000000, 0.148912830000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.874149230000000, 0.629592030000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.870407970000000, 0.374149230000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.129592030000000, 0.625850770000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.125850770000000, 0.370407970000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.148912830000000, 0.851087170000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.351087170000000, 0.351087170000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.374149230000000, 0.870407970000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.370407970000000, 0.125850770000000, 0.500000000000000 ] mass: 22.989769 - symbol: Cu # 13 coordinates: [ 0.609524590000000, 0.390475410000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.890475410000000, 0.890475410000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.109524590000000, 0.109524590000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.390475410000000, 0.609524590000000, 0.500000000000000 ] mass: 63.546000 - symbol: O # 17 coordinates: [ 0.594705140000000, 0.594705140000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.605708360000000, 0.191261900000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.691261900000000, 0.894291640000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.808738100000000, 0.394291640000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.894291640000000, 0.691261900000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.905294860000000, 0.094705140000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.094705140000000, 0.905294860000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.105708360000000, 0.308738100000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.191261900000000, 0.605708360000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.308738100000000, 0.105708360000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.394291640000000, 0.808738100000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.405294860000000, 0.405294860000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.109416708401208, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109416708401208, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.225546583387651 ] # c*unit_cell: lattice: - [ 9.139371990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.139371990000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.433673900000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.629592030000000, 0.874149230000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.625850770000000, 0.129592030000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.648912830000000, 0.648912830000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.851087170000000, 0.148912830000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.874149230000000, 0.629592030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.870407970000000, 0.374149230000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.129592030000000, 0.625850770000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.125850770000000, 0.370407970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.148912830000000, 0.851087170000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.351087170000000, 0.351087170000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.374149230000000, 0.870407970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.370407970000000, 0.125850770000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.609524590000000, 0.390475410000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.890475410000000, 0.890475410000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.109524590000000, 0.109524590000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.390475410000000, 0.609524590000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.594705140000000, 0.594705140000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.605708360000000, 0.191261900000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.691261900000000, 0.894291640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.808738100000000, 0.394291640000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.894291640000000, 0.691261900000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.905294860000000, 0.094705140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.094705140000000, 0.905294860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.105708360000000, 0.308738100000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.191261900000000, 0.605708360000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.308738100000000, 0.105708360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.394291640000000, 0.808738100000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.405294860000000, 0.405294860000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.139371990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.139371990000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.301021700000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.629592030000000, 0.874149230000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.629592030000000, 0.874149230000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.629592030000000, 0.874149230000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.625850770000000, 0.129592030000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.625850770000000, 0.129592030000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.625850770000000, 0.129592030000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 7 coordinates: [ 0.648912830000000, 0.648912830000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.648912830000000, 0.648912830000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.648912830000000, 0.648912830000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.851087170000000, 0.148912830000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.851087170000000, 0.148912830000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.851087170000000, 0.148912830000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 13 coordinates: [ 0.874149230000000, 0.629592030000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.874149230000000, 0.629592030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.874149230000000, 0.629592030000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.870407970000000, 0.374149230000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.870407970000000, 0.374149230000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 18 coordinates: [ 0.870407970000000, 0.374149230000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 19 coordinates: [ 0.129592030000000, 0.625850770000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.129592030000000, 0.625850770000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.129592030000000, 0.625850770000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.125850770000000, 0.370407970000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.125850770000000, 0.370407970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 24 coordinates: [ 0.125850770000000, 0.370407970000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 25 coordinates: [ 0.148912830000000, 0.851087170000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.148912830000000, 0.851087170000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.148912830000000, 0.851087170000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.351087170000000, 0.351087170000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.351087170000000, 0.351087170000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 30 coordinates: [ 0.351087170000000, 0.351087170000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 31 coordinates: [ 0.374149230000000, 0.870407970000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.374149230000000, 0.870407970000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.374149230000000, 0.870407970000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 34 coordinates: [ 0.370407970000000, 0.125850770000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.370407970000000, 0.125850770000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 36 coordinates: [ 0.370407970000000, 0.125850770000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 34 - symbol: Cu # 37 coordinates: [ 0.609524590000000, 0.390475410000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.609524590000000, 0.390475410000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.609524590000000, 0.390475410000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.890475410000000, 0.890475410000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.890475410000000, 0.890475410000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 42 coordinates: [ 0.890475410000000, 0.890475410000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 43 coordinates: [ 0.109524590000000, 0.109524590000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.109524590000000, 0.109524590000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.109524590000000, 0.109524590000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.390475410000000, 0.609524590000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.390475410000000, 0.609524590000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 48 coordinates: [ 0.390475410000000, 0.609524590000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.594705140000000, 0.594705140000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.594705140000000, 0.594705140000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.594705140000000, 0.594705140000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.605708360000000, 0.191261900000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.605708360000000, 0.191261900000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.605708360000000, 0.191261900000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.691261900000000, 0.894291640000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.691261900000000, 0.894291640000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.691261900000000, 0.894291640000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.808738100000000, 0.394291640000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.808738100000000, 0.394291640000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.808738100000000, 0.394291640000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.894291640000000, 0.691261900000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.894291640000000, 0.691261900000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.894291640000000, 0.691261900000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.905294860000000, 0.094705140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.905294860000000, 0.094705140000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.905294860000000, 0.094705140000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.094705140000000, 0.905294860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.094705140000000, 0.905294860000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.094705140000000, 0.905294860000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.105708360000000, 0.308738100000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.105708360000000, 0.308738100000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.105708360000000, 0.308738100000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.191261900000000, 0.605708360000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.191261900000000, 0.605708360000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.191261900000000, 0.605708360000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.308738100000000, 0.105708360000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.308738100000000, 0.105708360000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.308738100000000, 0.105708360000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.394291640000000, 0.808738100000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.394291640000000, 0.808738100000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.394291640000000, 0.808738100000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.405294860000000, 0.405294860000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.405294860000000, 0.405294860000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.405294860000000, 0.405294860000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 0.990670900000000, -0.030986100000000, 0.000000000000000 ] - [ 0.387879950000000, 1.409559010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.986009540000000 ]- # 2 (Na) - [ 1.409559010000000, -0.387879950000000, 0.000000000000000 ] - [ 0.030986100000000, 0.990670900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.986009540000000 ]- # 3 (Na) - [ 0.983885010000000, 0.440342990000000, 0.000000000000000 ] - [ 0.440342990000000, 0.983885010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.081335710000000 ]- # 4 (Na) - [ 0.983885010000000, -0.440342990000000, 0.000000000000000 ] - [ -0.440342990000000, 0.983885010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.081335710000000 ]- # 5 (Na) - [ 1.409559010000000, 0.387879950000000, 0.000000000000000 ] - [ -0.030986100000000, 0.990670900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.986009540000000 ]- # 6 (Na) - [ 0.990670900000000, 0.030986100000000, 0.000000000000000 ] - [ -0.387879950000000, 1.409559010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.986009540000000 ]- # 7 (Na) - [ 0.990670900000000, 0.030986100000000, 0.000000000000000 ] - [ -0.387879950000000, 1.409559010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.986009540000000 ]- # 8 (Na) - [ 1.409559010000000, 0.387879950000000, 0.000000000000000 ] - [ -0.030986100000000, 0.990670900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.986009540000000 ]- # 9 (Na) - [ 0.983885010000000, -0.440342990000000, 0.000000000000000 ] - [ -0.440342990000000, 0.983885010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.081335710000000 ]- # 10 (Na) - [ 0.983885010000000, 0.440342990000000, 0.000000000000000 ] - [ 0.440342990000000, 0.983885010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.081335710000000 ]- # 11 (Na) - [ 1.409559010000000, -0.387879950000000, 0.000000000000000 ] - [ 0.030986100000000, 0.990670900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.986009540000000 ]- # 12 (Na) - [ 0.990670900000000, -0.030986100000000, 0.000000000000000 ] - [ 0.387879950000000, 1.409559010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.986009540000000 ]- # 13 (Cu) - [ 1.275491830000000, -0.393517580000000, 0.000000000000000 ] - [ -0.393517580000000, 1.275491830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.306044220000000 ]- # 14 (Cu) - [ 1.275491830000000, 0.393517580000000, 0.000000000000000 ] - [ 0.393517580000000, 1.275491830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.306044220000000 ]- # 15 (Cu) - [ 1.275491830000000, 0.393517580000000, 0.000000000000000 ] - [ 0.393517580000000, 1.275491830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.306044220000000 ]- # 16 (Cu) - [ 1.275491830000000, -0.393517580000000, 0.000000000000000 ] - [ -0.393517580000000, 1.275491830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.306044220000000 ]- # 17 (O) - [ -1.184182600000000, -0.178871610000000, 0.000000000000000 ] - [ -0.178871610000000, -1.184182600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.610011100000000 ]- # 18 (O) - [ -0.931278300000000, 0.589509180000000, 0.000000000000000 ] - [ -0.122112570000000, -2.544145840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.068649740000000 ]- # 19 (O) - [ -2.544145840000000, 0.122112570000000, 0.000000000000000 ] - [ -0.589509180000000, -0.931278300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.068649740000000 ]- # 20 (O) - [ -2.544145840000000, -0.122112570000000, 0.000000000000000 ] - [ 0.589509180000000, -0.931278300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.068649740000000 ]- # 21 (O) - [ -0.931278300000000, -0.589509180000000, 0.000000000000000 ] - [ 0.122112570000000, -2.544145840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.068649740000000 ]- # 22 (O) - [ -1.184182600000000, 0.178871610000000, 0.000000000000000 ] - [ 0.178871610000000, -1.184182600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.610011100000000 ]- # 23 (O) - [ -1.184182600000000, 0.178871610000000, 0.000000000000000 ] - [ 0.178871610000000, -1.184182600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.610011100000000 ]- # 24 (O) - [ -0.931278300000000, -0.589509180000000, 0.000000000000000 ] - [ 0.122112570000000, -2.544145840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.068649740000000 ]- # 25 (O) - [ -2.544145840000000, -0.122112570000000, 0.000000000000000 ] - [ 0.589509180000000, -0.931278300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.068649740000000 ]- # 26 (O) - [ -2.544145840000000, 0.122112570000000, 0.000000000000000 ] - [ -0.589509180000000, -0.931278300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.068649740000000 ]- # 27 (O) - [ -0.931278300000000, 0.589509180000000, 0.000000000000000 ] - [ -0.122112570000000, -2.544145840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.068649740000000 ]- # 28 (O) - [ -1.184182600000000, -0.178871610000000, 0.000000000000000 ] - [ -0.178871610000000, -1.184182600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.610011100000000 ]dielectric_constant: - [ 5.097389960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.097389960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.992187640000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0459377600000000, -0.0074461600000000, 0.0000000000000000 ] - [ -0.0001995800000000, -0.0000812500000000, 0.0000663900000000 ] - [ -0.0001995800000000, -0.0000812500000000, -0.0000663900000000 ] - [ -0.0011321200000000, -0.0000542000000000, 0.0004357600000000 ] - [ -0.0011321200000000, -0.0000542000000000, -0.0004357600000000 ] - [ 0.0000344500000000, 0.0000419500000000, 0.0000000000000000 ] - [ -0.0017616100000000, -0.0002447100000000, -0.0000421400000000 ] - [ -0.0017616100000000, -0.0002447100000000, 0.0000421400000000 ] - [ 0.0000187800000000, 0.0000696100000000, 0.0000000000000000 ] - [ 0.0014575000000000, 0.0038999900000000, 0.0000000000000000 ] - [ -0.0001197900000000, 0.0002227500000000, 0.0001603200000000 ] - [ -0.0001197900000000, 0.0002227500000000, -0.0001603200000000 ] - [ 0.0024504800000000, -0.0042668000000000, 0.0000000000000000 ] - [ -0.0001004900000000, -0.0001122100000000, 0.0002234000000000 ] - [ -0.0001004900000000, -0.0001122100000000, -0.0002234000000000 ] - [ -0.0001885900000000, -0.0000704600000000, 0.0002281800000000 ] - [ -0.0001885900000000, -0.0000704600000000, -0.0002281800000000 ] - [ -0.0000304600000000, -0.0000703500000000, 0.0000000000000000 ] - [ 0.0005586200000000, 0.0000689500000000, 0.0003522100000000 ] - [ 0.0005586200000000, 0.0000689500000000, -0.0003522100000000 ] - [ 0.0000792600000000, 0.0000626400000000, 0.0000000000000000 ] - [ 0.0003767000000000, 0.0001701300000000, 0.0000000000000000 ] - [ 0.0001540500000000, -0.0000271300000000, 0.0000558600000000 ] - [ 0.0001540500000000, -0.0000271300000000, -0.0000558600000000 ] - [ 0.0012770500000000, -0.0001786800000000, 0.0000000000000000 ] - [ 0.0003243500000000, -0.0000874000000000, 0.0000761300000000 ] - [ 0.0003243500000000, -0.0000874000000000, -0.0000761300000000 ] - [ 0.0001020400000000, 0.0000491400000000, 0.0004450800000000 ] - [ 0.0001020400000000, 0.0000491400000000, -0.0004450800000000 ] - [ -0.0000776900000000, -0.0000724300000000, 0.0000000000000000 ] - [ 0.0024278800000000, 0.0000461300000000, 0.0032643800000000 ] - [ 0.0024278800000000, 0.0000461300000000, -0.0032643800000000 ] - [ -0.0000728400000000, -0.0000419700000000, 0.0000000000000000 ] - [ 0.0026273400000000, -0.0027242800000000, 0.0000000000000000 ] - [ -0.0000193200000000, 0.0000738200000000, -0.0000203200000000 ] - [ -0.0000193200000000, 0.0000738200000000, 0.0000203200000000 ] - [ -0.0001099300000000, 0.0006833700000000, 0.0000000000000000 ] - [ -0.0004426200000000, 0.0003870400000000, -0.0006076800000000 ] - [ -0.0004426200000000, 0.0003870400000000, 0.0006076800000000 ] - [ 0.0029674700000000, 0.0010374800000000, -0.0029491600000000 ] - [ 0.0029674700000000, 0.0010374800000000, 0.0029491600000000 ] - [ 0.0003257400000000, 0.0003410500000000, 0.0000000000000000 ] - [ 0.0007310500000000, 0.0001179100000000, -0.0006965800000000 ] - [ 0.0007310500000000, 0.0001179100000000, 0.0006965800000000 ] - [ -0.0002310100000000, -0.0002694900000000, 0.0000000000000000 ] - [ 0.0022157800000000, 0.0041495800000000, 0.0000000000000000 ] - [ 0.0003563000000000, -0.0002365000000000, -0.0005829200000000 ] - [ 0.0003563000000000, -0.0002365000000000, 0.0005829200000000 ] - [ 0.0014470500000000, 0.0002164200000000, 0.0000000000000000 ] - [ -0.0000852500000000, -0.0001275000000000, 0.0000268900000000 ] - [ -0.0000852500000000, -0.0001275000000000, -0.0000268900000000 ] - [ 0.0014661400000000, -0.0003244800000000, 0.0000000000000000 ] - [ 0.0000588500000000, -0.0000294200000000, 0.0000368300000000 ] - [ 0.0000588500000000, -0.0000294200000000, -0.0000368300000000 ] - [ 0.0036846600000000, 0.0004459800000000, -0.0038939600000000 ] - [ 0.0036846600000000, 0.0004459800000000, 0.0038939600000000 ] - [ 0.0001399000000000, 0.0000158000000000, 0.0000000000000000 ] - [ 0.0011818500000000, 0.0002644000000000, 0.0000000000000000 ] - [ 0.0000692000000000, 0.0000639000000000, -0.0000557000000000 ] - [ 0.0000692000000000, 0.0000639000000000, 0.0000557000000000 ] - [ -0.0007164100000000, 0.0005170900000000, 0.0011861500000000 ] - [ -0.0007164100000000, 0.0005170900000000, -0.0011861500000000 ] - [ 0.0000096600000000, 0.0000910400000000, 0.0000000000000000 ] - [ -0.0004377600000000, -0.0005861600000000, 0.0005149900000000 ] - [ -0.0004377600000000, -0.0005861600000000, -0.0005149900000000 ] - [ 0.0001472800000000, -0.0001898300000000, 0.0000000000000000 ] - [ -0.0005714800000000, 0.0001824500000000, 0.0000206200000000 ] - [ -0.0005714800000000, 0.0001824500000000, -0.0000206200000000 ] - [ -0.0002212800000000, 0.0001727500000000, 0.0000000000000000 ] - [ -0.0001638600000000, -0.0005482800000000, -0.0001740100000000 ] - [ -0.0001638600000000, -0.0005482800000000, 0.0001740100000000 ] - [ -0.0000422700000000, -0.0001333100000000, 0.0000000000000000 ] - [ -0.0007734700000000, 0.0002742100000000, 0.0000000000000000 ] - [ -0.0000984200000000, -0.0000152600000000, 0.0000341000000000 ] - [ -0.0000984200000000, -0.0000152600000000, -0.0000341000000000 ] - [ -0.0017339900000000, 0.0004405200000000, -0.0007999700000000 ] - [ -0.0017339900000000, 0.0004405200000000, 0.0007999700000000 ] - [ -0.0001694900000000, -0.0000036300000000, 0.0000000000000000 ] - [ 0.0244434700000000, 0.0033901400000000, 0.0000000000000000 ] - [ 0.0000441500000000, -0.0001644400000000, 0.0003067400000000 ] - [ 0.0000441500000000, -0.0001644400000000, -0.0003067400000000 ] - [ 0.0001195200000000, -0.0009935500000000, 0.0000000000000000 ] - [ 0.0002168000000000, 0.0001676900000000, 0.0000732700000000 ] - [ 0.0002168000000000, 0.0001676900000000, -0.0000732700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0476384400000000, 0.0077566900000000, 0.0000000000000000 ] - [ 0.0002567100000000, -0.0000777900000000, 0.0000288900000000 ] - [ 0.0002567100000000, -0.0000777900000000, -0.0000288900000000 ] - [ 0.0012907000000000, 0.0001008100000000, -0.0003259000000000 ] - [ 0.0012907000000000, 0.0001008100000000, 0.0003259000000000 ] - [ 0.0001069700000000, -0.0000150100000000, 0.0000000000000000 ] - [ 0.0019230100000000, 0.0004278300000000, 0.0001323400000000 ] - [ 0.0019230100000000, 0.0004278300000000, -0.0001323400000000 ] - [ 0.0001705100000000, 0.0001217400000000, 0.0000000000000000 ] - [ -0.0016535500000000, -0.0036780600000000, 0.0000000000000000 ] - [ -0.0000505900000000, -0.0000558800000000, -0.0000901600000000 ] - [ -0.0000505900000000, -0.0000558800000000, 0.0000901600000000 ] - [ -0.0025870300000000, 0.0042507600000000, 0.0000000000000000 ] - [ -0.0000614700000000, 0.0001707500000000, -0.0001269500000000 ] - [ -0.0000614700000000, 0.0001707500000000, 0.0001269500000000 ] - [ 0.0001259500000000, -0.0000882600000000, -0.0001313300000000 ] - [ 0.0001259500000000, -0.0000882600000000, 0.0001313300000000 ] - [ 0.0000012200000000, -0.0000732000000000, 0.0000000000000000 ] - [ -0.0005004300000000, 0.0000891500000000, -0.0002564000000000 ] - [ -0.0005004300000000, 0.0000891500000000, 0.0002564000000000 ] - [ -0.0000538200000000, 0.0000806200000000, 0.0000000000000000 ] - [ -0.0002357300000000, -0.0001964100000000, 0.0000000000000000 ] - [ 0.0000036200000000, -0.0000312500000000, 0.0000399100000000 ] - [ 0.0000036200000000, -0.0000312500000000, -0.0000399100000000 ] - [ -0.0010890300000000, -0.0000154800000000, 0.0000000000000000 ] - [ -0.0001588900000000, -0.0000798500000000, -0.0000049600000000 ] - [ -0.0001588900000000, -0.0000798500000000, 0.0000049600000000 ] - [ -0.0002686600000000, -0.0002151700000000, -0.0003754400000000 ] - [ -0.0002686600000000, -0.0002151700000000, 0.0003754400000000 ] - [ -0.0001149700000000, -0.0001187600000000, 0.0000000000000000 ] - [ -0.0026072000000000, -0.0001098000000000, -0.0032024600000000 ] - [ -0.0026072000000000, -0.0001098000000000, 0.0032024600000000 ] - [ -0.0000721500000000, 0.0000149600000000, 0.0000000000000000 ] - [ -0.0026712500000000, 0.0029036900000000, 0.0000000000000000 ] - [ -0.0000401500000000, 0.0000857800000000, 0.0001163400000000 ] - [ -0.0000401500000000, 0.0000857800000000, -0.0001163400000000 ] - [ -0.0005202000000000, -0.0000646900000000, 0.0000000000000000 ] - [ -0.0002506600000000, 0.0003027400000000, -0.0005891100000000 ] - [ -0.0002506600000000, 0.0003027400000000, 0.0005891100000000 ] - [ -0.0022609200000000, -0.0003444900000000, 0.0017177200000000 ] - [ -0.0022609200000000, -0.0003444900000000, -0.0017177200000000 ] - [ 0.0002947000000000, 0.0002809900000000, 0.0000000000000000 ] - [ -0.0014260300000000, -0.0008128600000000, -0.0004988900000000 ] - [ -0.0014260300000000, -0.0008128600000000, 0.0004988900000000 ] - [ -0.0003930100000000, -0.0003533300000000, 0.0000000000000000 ] - [ -0.0016669000000000, -0.0047902400000000, 0.0000000000000000 ] - [ 0.0003336800000000, -0.0004553600000000, -0.0006143100000000 ] - [ 0.0003336800000000, -0.0004553600000000, 0.0006143100000000 ] - [ -0.0017962200000000, -0.0005586600000000, 0.0000000000000000 ] - [ -0.0002633900000000, -0.0002194200000000, -0.0000475100000000 ] - [ -0.0002633900000000, -0.0002194200000000, 0.0000475100000000 ] - [ -0.0015063000000000, 0.0005136800000000, 0.0000000000000000 ] - [ -0.0001092600000000, 0.0001885900000000, -0.0000617700000000 ] - [ -0.0001092600000000, 0.0001885900000000, 0.0000617700000000 ] - [ -0.0035626100000000, -0.0003951700000000, 0.0038370100000000 ] - [ -0.0035626100000000, -0.0003951700000000, -0.0038370100000000 ] - [ 0.0000313300000000, 0.0000175200000000, 0.0000000000000000 ] - [ -0.0013435200000000, -0.0002283000000000, 0.0000000000000000 ] - [ -0.0002273000000000, -0.0000154000000000, 0.0000297500000000 ] - [ -0.0002273000000000, -0.0000154000000000, -0.0000297500000000 ] - [ 0.0007598300000000, -0.0003532300000000, -0.0011974600000000 ] - [ 0.0007598300000000, -0.0003532300000000, 0.0011974600000000 ] - [ 0.0000218700000000, 0.0000808200000000, 0.0000000000000000 ] - [ 0.0007781400000000, 0.0002378800000000, -0.0005300700000000 ] - [ 0.0007781400000000, 0.0002378800000000, 0.0005300700000000 ] - [ 0.0001956400000000, -0.0001575700000000, 0.0000000000000000 ] - [ 0.0002268500000000, 0.0001620400000000, -0.0000407400000000 ] - [ 0.0002268500000000, 0.0001620400000000, 0.0000407400000000 ] - [ -0.0001281600000000, 0.0001719600000000, 0.0000000000000000 ] - [ 0.0001146600000000, 0.0003932200000000, 0.0001490500000000 ] - [ 0.0001146600000000, 0.0003932200000000, -0.0001490500000000 ] - [ 0.0000076800000000, -0.0000328600000000, 0.0000000000000000 ] - [ 0.0009424900000000, -0.0003158100000000, 0.0000000000000000 ] - [ 0.0002539500000000, -0.0000329500000000, -0.0000607200000000 ] - [ 0.0002539500000000, -0.0000329500000000, 0.0000607200000000 ] - [ 0.0015849300000000, -0.0004924100000000, 0.0007810600000000 ] - [ 0.0015849300000000, -0.0004924100000000, -0.0007810600000000 ] - [ 0.0000019400000000, -0.0000287100000000, 0.0000000000000000 ] - [ -0.0257986000000000, -0.0040465600000000, 0.0000000000000000 ] - [ 0.0000008200000000, 0.0000062700000000, -0.0003346100000000 ] - [ 0.0000008200000000, 0.0000062700000000, 0.0003346100000000 ] - [ 0.0002323700000000, 0.0013522800000000, 0.0000000000000000 ] - [ 0.0001273400000000, 0.0001781900000000, -0.0000949700000000 ] - [ 0.0001273400000000, 0.0001781900000000, 0.0000949700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0075520900000000, -0.0148986800000000, 0.0000000000000000 ] - [ 0.0000278300000000, -0.0002090500000000, 0.0000327800000000 ] - [ 0.0000278300000000, -0.0002090500000000, -0.0000327800000000 ] - [ 0.0000584700000000, 0.0025538200000000, -0.0032997500000000 ] - [ 0.0000584700000000, 0.0025538200000000, 0.0032997500000000 ] - [ 0.0000694600000000, 0.0000138800000000, 0.0000000000000000 ] - [ -0.0002418200000000, 0.0028619300000000, 0.0044627500000000 ] - [ -0.0002418200000000, 0.0028619300000000, -0.0044627500000000 ] - [ 0.0000799900000000, 0.0000825400000000, 0.0000000000000000 ] - [ 0.0030629900000000, 0.0033355500000000, 0.0000000000000000 ] - [ -0.0000869800000000, 0.0001087900000000, 0.0001397000000000 ] - [ -0.0000869800000000, 0.0001087900000000, -0.0001397000000000 ] - [ -0.0034426600000000, 0.0025303900000000, 0.0000000000000000 ] - [ -0.0000939100000000, 0.0000115300000000, -0.0000293300000000 ] - [ -0.0000939100000000, 0.0000115300000000, 0.0000293300000000 ] - [ -0.0000361000000000, 0.0002767100000000, 0.0000939900000000 ] - [ -0.0000361000000000, 0.0002767100000000, -0.0000939900000000 ] - [ -0.0000145400000000, -0.0000441900000000, 0.0000000000000000 ] - [ 0.0000392900000000, 0.0000943000000000, 0.0002043800000000 ] - [ 0.0000392900000000, 0.0000943000000000, -0.0002043800000000 ] - [ 0.0000226700000000, 0.0000721400000000, 0.0000000000000000 ] - [ 0.0000081700000000, 0.0002923500000000, 0.0000000000000000 ] - [ 0.0000755700000000, 0.0000466300000000, 0.0000779600000000 ] - [ 0.0000755700000000, 0.0000466300000000, -0.0000779600000000 ] - [ 0.0000364900000000, -0.0004339100000000, 0.0000000000000000 ] - [ 0.0000799500000000, -0.0001808500000000, 0.0000511700000000 ] - [ 0.0000799500000000, -0.0001808500000000, -0.0000511700000000 ] - [ -0.0001127800000000, 0.0002536400000000, 0.0000131300000000 ] - [ -0.0001127800000000, 0.0002536400000000, -0.0000131300000000 ] - [ -0.0000952500000000, -0.0000535700000000, 0.0000000000000000 ] - [ -0.0000519600000000, -0.0012384900000000, -0.0000315500000000 ] - [ -0.0000519600000000, -0.0012384900000000, 0.0000315500000000 ] - [ -0.0000694400000000, -0.0000485700000000, 0.0000000000000000 ] - [ -0.0028420100000000, 0.0020291900000000, 0.0000000000000000 ] - [ -0.0000357900000000, 0.0000837700000000, 0.0001521000000000 ] - [ -0.0000357900000000, 0.0000837700000000, -0.0001521000000000 ] - [ -0.0010650400000000, 0.0047827700000000, 0.0000000000000000 ] - [ -0.0003743100000000, 0.0005524600000000, -0.0006073800000000 ] - [ -0.0003743100000000, 0.0005524600000000, 0.0006073800000000 ] - [ 0.0006640500000000, -0.0006434700000000, -0.0006927600000000 ] - [ 0.0006640500000000, -0.0006434700000000, 0.0006927600000000 ] - [ 0.0003068700000000, 0.0002650900000000, 0.0000000000000000 ] - [ -0.0003758500000000, -0.0003554300000000, -0.0004285700000000 ] - [ -0.0003758500000000, -0.0003554300000000, 0.0004285700000000 ] - [ -0.0003178100000000, -0.0003085900000000, 0.0000000000000000 ] - [ 0.0042927000000000, 0.0014627200000000, 0.0000000000000000 ] - [ 0.0003850700000000, -0.0003428600000000, -0.0005793000000000 ] - [ 0.0003850700000000, -0.0003428600000000, 0.0005793000000000 ] - [ -0.0026063500000000, -0.0037934400000000, 0.0000000000000000 ] - [ -0.0002258500000000, -0.0002600500000000, 0.0002061100000000 ] - [ -0.0002258500000000, -0.0002600500000000, -0.0002061100000000 ] - [ 0.0000632700000000, -0.0106044900000000, 0.0000000000000000 ] - [ -0.0000290900000000, -0.0001131400000000, -0.0002543500000000 ] - [ -0.0000290900000000, -0.0001131400000000, 0.0002543500000000 ] - [ 0.0004360800000000, 0.0021665800000000, -0.0012204300000000 ] - [ 0.0004360800000000, 0.0021665800000000, 0.0012204300000000 ] - [ 0.0001019000000000, 0.0000447800000000, 0.0000000000000000 ] - [ 0.0003590000000000, -0.0001383700000000, 0.0000000000000000 ] - [ -0.0000461000000000, -0.0000646500000000, 0.0000037100000000 ] - [ -0.0000461000000000, -0.0000646500000000, -0.0000037100000000 ] - [ 0.0008498200000000, 0.0006558300000000, -0.0012452700000000 ] - [ 0.0008498200000000, 0.0006558300000000, 0.0012452700000000 ] - [ 0.0000148200000000, 0.0001383400000000, 0.0000000000000000 ] - [ -0.0003193900000000, -0.0000213100000000, 0.0005252600000000 ] - [ -0.0003193900000000, -0.0000213100000000, -0.0005252600000000 ] - [ 0.0001665100000000, -0.0001547600000000, 0.0000000000000000 ] - [ -0.0002829200000000, 0.0002299700000000, -0.0000246300000000 ] - [ -0.0002829200000000, 0.0002299700000000, 0.0000246300000000 ] - [ -0.0001802700000000, 0.0001924100000000, 0.0000000000000000 ] - [ 0.0000007100000000, -0.0003014000000000, -0.0000196400000000 ] - [ 0.0000007100000000, -0.0003014000000000, 0.0000196400000000 ] - [ -0.0000165100000000, -0.0001135600000000, 0.0000000000000000 ] - [ -0.0003253600000000, 0.0000274600000000, 0.0000000000000000 ] - [ 0.0001162000000000, -0.0000349800000000, 0.0000256500000000 ] - [ 0.0001162000000000, -0.0000349800000000, -0.0000256500000000 ] - [ 0.0006733400000000, -0.0001039300000000, 0.0003155700000000 ] - [ 0.0006733400000000, -0.0001039300000000, -0.0003155700000000 ] - [ -0.0000733500000000, -0.0000080800000000, 0.0000000000000000 ] - [ 0.0070804900000000, 0.0026119900000000, 0.0000000000000000 ] - [ 0.0000132700000000, 0.0000112600000000, 0.0000526600000000 ] - [ 0.0000132700000000, 0.0000112600000000, -0.0000526600000000 ] - [ 0.0003946600000000, 0.0003981000000000, 0.0000000000000000 ] - [ 0.0001635300000000, 0.0001226400000000, -0.0000102100000000 ] - [ 0.0001635300000000, 0.0001226400000000, 0.0000102100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0076410300000000, 0.0149235100000000, 0.0000000000000000 ] - [ 0.0000314800000000, 0.0000514500000000, 0.0000614000000000 ] - [ 0.0000314800000000, 0.0000514500000000, -0.0000614000000000 ] - [ 0.0000986400000000, -0.0024818900000000, 0.0033548400000000 ] - [ 0.0000986400000000, -0.0024818900000000, -0.0033548400000000 ] - [ 0.0000731200000000, 0.0000143700000000, 0.0000000000000000 ] - [ 0.0004101900000000, -0.0027001500000000, -0.0044388400000000 ] - [ 0.0004101900000000, -0.0027001500000000, 0.0044388400000000 ] - [ 0.0001096100000000, 0.0001087900000000, 0.0000000000000000 ] - [ -0.0032118700000000, -0.0031266700000000, 0.0000000000000000 ] - [ -0.0000794700000000, 0.0000567200000000, -0.0000707400000000 ] - [ -0.0000794700000000, 0.0000567200000000, 0.0000707400000000 ] - [ 0.0033356500000000, -0.0025063900000000, 0.0000000000000000 ] - [ -0.0000648300000000, 0.0000495000000000, 0.0001243500000000 ] - [ -0.0000648300000000, 0.0000495000000000, -0.0001243500000000 ] - [ -0.0000194000000000, -0.0004344300000000, -0.0000032700000000 ] - [ -0.0000194000000000, -0.0004344300000000, 0.0000032700000000 ] - [ -0.0000128400000000, -0.0000978400000000, 0.0000000000000000 ] - [ 0.0000194800000000, 0.0000673100000000, -0.0001111300000000 ] - [ 0.0000194800000000, 0.0000673100000000, 0.0001111300000000 ] - [ 0.0000048500000000, 0.0000717100000000, 0.0000000000000000 ] - [ 0.0001346600000000, -0.0003205000000000, 0.0000000000000000 ] - [ 0.0000828800000000, -0.0001045400000000, 0.0000176300000000 ] - [ 0.0000828800000000, -0.0001045400000000, -0.0000176300000000 ] - [ 0.0001524100000000, 0.0002469800000000, 0.0000000000000000 ] - [ 0.0000856400000000, 0.0000158200000000, 0.0000172200000000 ] - [ 0.0000856400000000, 0.0000158200000000, -0.0000172200000000 ] - [ -0.0000569300000000, -0.0004189600000000, 0.0000522200000000 ] - [ -0.0000569300000000, -0.0004189600000000, -0.0000522200000000 ] - [ -0.0000951700000000, -0.0001356400000000, 0.0000000000000000 ] - [ -0.0000925800000000, 0.0011821200000000, 0.0001401600000000 ] - [ -0.0000925800000000, 0.0011821200000000, -0.0001401600000000 ] - [ -0.0000736900000000, 0.0000225000000000, 0.0000000000000000 ] - [ 0.0027849800000000, -0.0018812600000000, 0.0000000000000000 ] - [ -0.0000231900000000, 0.0000752200000000, -0.0000563400000000 ] - [ -0.0000231900000000, 0.0000752200000000, 0.0000563400000000 ] - [ 0.0004301900000000, -0.0041494500000000, 0.0000000000000000 ] - [ -0.0003146400000000, 0.0001355200000000, -0.0005899800000000 ] - [ -0.0003146400000000, 0.0001355200000000, 0.0005899800000000 ] - [ 0.0000012400000000, 0.0013336100000000, -0.0004978400000000 ] - [ 0.0000012400000000, 0.0013336100000000, 0.0004978400000000 ] - [ 0.0003139100000000, 0.0003547300000000, 0.0000000000000000 ] - [ -0.0003171600000000, -0.0003382800000000, -0.0007658900000000 ] - [ -0.0003171600000000, -0.0003382800000000, 0.0007658900000000 ] - [ -0.0003023600000000, -0.0003120000000000, 0.0000000000000000 ] - [ -0.0037267200000000, -0.0020823300000000, 0.0000000000000000 ] - [ 0.0003017400000000, -0.0003428400000000, -0.0006177300000000 ] - [ 0.0003017400000000, -0.0003428400000000, 0.0006177300000000 ] - [ 0.0022520100000000, 0.0031898100000000, 0.0000000000000000 ] - [ -0.0001218700000000, -0.0000876000000000, -0.0002296400000000 ] - [ -0.0001218700000000, -0.0000876000000000, 0.0002296400000000 ] - [ -0.0000892700000000, 0.0107591400000000, 0.0000000000000000 ] - [ -0.0000193500000000, 0.0002729700000000, 0.0002265700000000 ] - [ -0.0000193500000000, 0.0002729700000000, -0.0002265700000000 ] - [ -0.0002796000000000, -0.0021352700000000, 0.0012539800000000 ] - [ -0.0002796000000000, -0.0021352700000000, -0.0012539800000000 ] - [ 0.0000695700000000, -0.0000099800000000, 0.0000000000000000 ] - [ -0.0005323100000000, 0.0001742200000000, 0.0000000000000000 ] - [ -0.0001119100000000, 0.0001136600000000, -0.0000300600000000 ] - [ -0.0001119100000000, 0.0001136600000000, 0.0000300600000000 ] - [ -0.0008082600000000, -0.0005049600000000, 0.0012274000000000 ] - [ -0.0008082600000000, -0.0005049600000000, -0.0012274000000000 ] - [ 0.0000182400000000, 0.0000326500000000, 0.0000000000000000 ] - [ 0.0006569900000000, -0.0003203700000000, -0.0005418500000000 ] - [ 0.0006569900000000, -0.0003203700000000, 0.0005418500000000 ] - [ 0.0001817600000000, -0.0001917400000000, 0.0000000000000000 ] - [ -0.0000583600000000, 0.0001169300000000, 0.0000041700000000 ] - [ -0.0000583600000000, 0.0001169300000000, -0.0000041700000000 ] - [ -0.0001676400000000, 0.0001570200000000, 0.0000000000000000 ] - [ -0.0000496800000000, 0.0001518400000000, -0.0000029400000000 ] - [ -0.0000496800000000, 0.0001518400000000, 0.0000029400000000 ] - [ -0.0000175600000000, -0.0000582500000000, 0.0000000000000000 ] - [ 0.0005139700000000, -0.0000621900000000, 0.0000000000000000 ] - [ 0.0000425500000000, -0.0000134700000000, -0.0000516000000000 ] - [ 0.0000425500000000, -0.0000134700000000, 0.0000516000000000 ] - [ -0.0008218000000000, 0.0000597100000000, -0.0003375300000000 ] - [ -0.0008218000000000, 0.0000597100000000, 0.0003375300000000 ] - [ -0.0000989100000000, -0.0000238400000000, 0.0000000000000000 ] - [ -0.0070678900000000, -0.0027500800000000, 0.0000000000000000 ] - [ 0.0000344200000000, -0.0001706900000000, -0.0000764800000000 ] - [ 0.0000344200000000, -0.0001706900000000, 0.0000764800000000 ] - [ -0.0000401700000000, -0.0000554300000000, 0.0000000000000000 ] - [ 0.0001840200000000, 0.0002251600000000, -0.0000123200000000 ] - [ 0.0001840200000000, 0.0002251600000000, 0.0000123200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003264300000000, -0.0001910200000000, -0.0557203200000000 ] - [ 0.0000259100000000, -0.0000715400000000, 0.0009274800000000 ] - [ 0.0000331200000000, -0.0000854000000000, 0.0008307400000000 ] - [ 0.0000015300000000, -0.0031721400000000, 0.0020705400000000 ] - [ 0.0001573800000000, 0.0032597500000000, 0.0019873400000000 ] - [ 0.0000711800000000, 0.0000135300000000, 0.0006357300000000 ] - [ -0.0001523300000000, 0.0045990200000000, 0.0033169600000000 ] - [ 0.0003253500000000, -0.0044854100000000, 0.0032763300000000 ] - [ 0.0000940500000000, 0.0000942200000000, 0.0006659300000000 ] - [ -0.0001020200000000, 0.0000904200000000, -0.0020873200000000 ] - [ 0.0000168400000000, 0.0002758100000000, 0.0006775800000000 ] - [ -0.0001834500000000, -0.0001132700000000, 0.0006044600000000 ] - [ -0.0000767200000000, 0.0000190400000000, -0.0021273400000000 ] - [ -0.0000107100000000, -0.0001304200000000, 0.0006338700000000 ] - [ -0.0001493200000000, 0.0001898400000000, 0.0005386600000000 ] - [ 0.0001335200000000, -0.0001331000000000, -0.0002501300000000 ] - [ -0.0001899800000000, -0.0000224600000000, -0.0003490100000000 ] - [ -0.0000136000000000, -0.0000713000000000, 0.0005913200000000 ] - [ -0.0002589700000000, 0.0002436900000000, -0.0002684600000000 ] - [ 0.0003147200000000, -0.0000875400000000, -0.0003699300000000 ] - [ 0.0000119500000000, 0.0000719500000000, 0.0005940600000000 ] - [ 0.0000703800000000, -0.0000098100000000, -0.0007573600000000 ] - [ 0.0001168500000000, -0.0000351700000000, 0.0004341200000000 ] - [ 0.0000409300000000, -0.0000220900000000, 0.0003401800000000 ] - [ 0.0000962500000000, -0.0000977300000000, -0.0011774700000000 ] - [ 0.0001399500000000, -0.0000988300000000, 0.0006332200000000 ] - [ 0.0000238000000000, -0.0000657800000000, 0.0005588600000000 ] - [ -0.0002830400000000, -0.0003814900000000, -0.0002658800000000 ] - [ 0.0001171200000000, 0.0002168700000000, -0.0003357200000000 ] - [ -0.0000942200000000, -0.0000937700000000, 0.0005929600000000 ] - [ 0.0032217700000000, 0.0003361300000000, 0.0020706300000000 ] - [ -0.0034194100000000, -0.0003902600000000, 0.0019860900000000 ] - [ -0.0000721900000000, -0.0000121700000000, 0.0006356700000000 ] - [ -0.0000057000000000, 0.0000657000000000, -0.0018889100000000 ] - [ -0.0001117300000000, 0.0001919000000000, 0.0005447200000000 ] - [ 0.0000528900000000, -0.0000322900000000, 0.0004500100000000 ] - [ -0.0003091100000000, 0.0003089300000000, 0.0001962700000000 ] - [ -0.0003513100000000, 0.0003952400000000, -0.0002026200000000 ] - [ -0.0003174800000000, 0.0002670900000000, 0.0009965900000000 ] - [ -0.0041207400000000, -0.0001693600000000, 0.0015577400000000 ] - [ 0.0048366600000000, 0.0008742500000000, 0.0027964500000000 ] - [ 0.0003031600000000, 0.0003050300000000, -0.0013529600000000 ] - [ -0.0006829200000000, -0.0009006600000000, -0.0000189300000000 ] - [ -0.0000091300000000, 0.0002128000000000, 0.0011755500000000 ] - [ -0.0003074600000000, -0.0003062800000000, -0.0013587400000000 ] - [ 0.0003137300000000, -0.0003042200000000, -0.0008166300000000 ] - [ 0.0002816000000000, -0.0005478500000000, -0.0001890700000000 ] - [ 0.0003890300000000, -0.0001295100000000, 0.0010107600000000 ] - [ -0.0001887800000000, -0.0001794500000000, 0.0020477700000000 ] - [ -0.0000711600000000, -0.0000401000000000, -0.0003929600000000 ] - [ -0.0002957800000000, -0.0003308500000000, -0.0003696200000000 ] - [ -0.0000191400000000, 0.0000957600000000, 0.0021585700000000 ] - [ 0.0000084700000000, -0.0001648100000000, -0.0005807100000000 ] - [ -0.0000567000000000, 0.0003595100000000, -0.0005512900000000 ] - [ -0.0008106900000000, -0.0012688100000000, 0.0168131300000000 ] - [ 0.0013051800000000, 0.0014242200000000, 0.0179210800000000 ] - [ 0.0000974300000000, 0.0000173000000000, -0.0007768200000000 ] - [ -0.0000900000000000, 0.0000196400000000, 0.0008702400000000 ] - [ -0.0001286100000000, 0.0000420200000000, -0.0004326500000000 ] - [ -0.0000628300000000, 0.0000037900000000, -0.0004055100000000 ] - [ 0.0007751200000000, -0.0007489000000000, -0.0003682200000000 ] - [ -0.0007263700000000, 0.0009248400000000, -0.0003458000000000 ] - [ 0.0000162900000000, 0.0000970400000000, -0.0006480500000000 ] - [ 0.0002337400000000, 0.0004560000000000, -0.0000111400000000 ] - [ 0.0001381500000000, -0.0008240200000000, 0.0000100500000000 ] - [ 0.0001817000000000, -0.0001831500000000, -0.0003837600000000 ] - [ 0.0011879300000000, 0.0001124400000000, 0.0002402900000000 ] - [ -0.0015613800000000, 0.0002586300000000, 0.0002563100000000 ] - [ -0.0001844000000000, 0.0001832700000000, -0.0003690500000000 ] - [ -0.0000966400000000, 0.0010142600000000, 0.0002607900000000 ] - [ 0.0000447400000000, -0.0011913400000000, 0.0002847600000000 ] - [ -0.0000179600000000, -0.0000971700000000, -0.0005198400000000 ] - [ 0.0000946800000000, -0.0000178400000000, 0.0006299400000000 ] - [ 0.0000931500000000, 0.0000311600000000, -0.0003675200000000 ] - [ 0.0000897500000000, -0.0000801400000000, -0.0003391200000000 ] - [ 0.0001258100000000, 0.0003328300000000, 0.0001068300000000 ] - [ -0.0002976500000000, -0.0003856200000000, 0.0001316700000000 ] - [ -0.0000971900000000, -0.0000170200000000, -0.0005678900000000 ] - [ 0.0000755100000000, -0.0000862800000000, 0.0035487600000000 ] - [ 0.0002033300000000, 0.0001180800000000, -0.0007858400000000 ] - [ -0.0001574900000000, -0.0002982100000000, -0.0007541600000000 ] - [ 0.0001811600000000, 0.0001857900000000, 0.0001450100000000 ] - [ 0.0002281800000000, 0.0002494800000000, -0.0001355400000000 ] - [ 0.0001407500000000, 0.0001173800000000, -0.0001137100000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018265800000000, -0.0004081300000000, -0.0001405900000000 ] - [ -0.0000295200000000, -0.0001026000000000, 0.0000000000000000 ] - [ -0.0018265800000000, -0.0004081300000000, 0.0001405900000000 ] - [ -0.0002533000000000, 0.0001268500000000, 0.0000000000000000 ] - [ -0.0000267200000000, 0.0000175600000000, -0.0001248100000000 ] - [ -0.0000267200000000, 0.0000175600000000, 0.0001248100000000 ] - [ -0.0394147600000000, -0.0083709200000000, 0.0000000000000000 ] - [ -0.0001955700000000, 0.0000865800000000, -0.0000769300000000 ] - [ -0.0001955700000000, 0.0000865800000000, 0.0000769300000000 ] - [ -0.0002697900000000, 0.0002080300000000, 0.0004700600000000 ] - [ -0.0000956000000000, 0.0000919700000000, 0.0000000000000000 ] - [ -0.0002697900000000, 0.0002080300000000, -0.0004700600000000 ] - [ 0.0027150900000000, -0.0003222500000000, 0.0046728600000000 ] - [ -0.0001012100000000, 0.0000198000000000, 0.0000000000000000 ] - [ 0.0027150900000000, -0.0003222500000000, -0.0046728600000000 ] - [ 0.0015116000000000, -0.0032399700000000, 0.0000000000000000 ] - [ -0.0000482100000000, -0.0000676200000000, -0.0000071600000000 ] - [ -0.0000482100000000, -0.0000676200000000, 0.0000071600000000 ] - [ 0.0012289600000000, 0.0001456300000000, 0.0000000000000000 ] - [ 0.0002551300000000, 0.0000748500000000, -0.0001657400000000 ] - [ 0.0002551300000000, 0.0000748500000000, 0.0001657400000000 ] - [ 0.0004082500000000, 0.0001180400000000, 0.0004086700000000 ] - [ 0.0001284500000000, -0.0000230600000000, 0.0000000000000000 ] - [ 0.0004082500000000, 0.0001180400000000, -0.0004086700000000 ] - [ 0.0007557500000000, -0.0002079700000000, 0.0004403100000000 ] - [ 0.0001562000000000, -0.0000917400000000, 0.0000000000000000 ] - [ 0.0007557500000000, -0.0002079700000000, -0.0004403100000000 ] - [ 0.0011579400000000, 0.0013968400000000, 0.0000000000000000 ] - [ -0.0000201300000000, 0.0000373400000000, -0.0002036500000000 ] - [ -0.0000201300000000, 0.0000373400000000, 0.0002036500000000 ] - [ 0.0031321700000000, -0.0038140200000000, 0.0000000000000000 ] - [ -0.0000455900000000, -0.0001523700000000, -0.0003021000000000 ] - [ -0.0000455900000000, -0.0001523700000000, 0.0003021000000000 ] - [ 0.0001722300000000, 0.0000443100000000, 0.0003096500000000 ] - [ -0.0000272800000000, 0.0000876100000000, 0.0000000000000000 ] - [ 0.0001722300000000, 0.0000443100000000, -0.0003096500000000 ] - [ -0.0021406200000000, 0.0014653400000000, -0.0015028100000000 ] - [ -0.0004767100000000, 0.0004318400000000, 0.0000000000000000 ] - [ -0.0021406200000000, 0.0014653400000000, 0.0015028100000000 ] - [ 0.0036243700000000, 0.0067925700000000, 0.0000000000000000 ] - [ 0.0002857500000000, 0.0004288300000000, 0.0011819900000000 ] - [ 0.0002857500000000, 0.0004288300000000, -0.0011819900000000 ] - [ 0.0003767400000000, -0.0001413800000000, 0.0000000000000000 ] - [ -0.0001733000000000, -0.0002862700000000, 0.0012022100000000 ] - [ -0.0001733000000000, -0.0002862700000000, -0.0012022100000000 ] - [ 0.0028159300000000, 0.0007819400000000, -0.0033243200000000 ] - [ 0.0003913400000000, -0.0003459400000000, 0.0000000000000000 ] - [ 0.0028159300000000, 0.0007819400000000, 0.0033243200000000 ] - [ 0.0019178100000000, 0.0004752800000000, -0.0029060300000000 ] - [ -0.0001355900000000, -0.0001779200000000, 0.0000000000000000 ] - [ 0.0019178100000000, 0.0004752800000000, 0.0029060300000000 ] - [ 0.0001484300000000, -0.0005895300000000, -0.0001985400000000 ] - [ -0.0000012200000000, 0.0000173500000000, 0.0000000000000000 ] - [ 0.0001484300000000, -0.0005895300000000, 0.0001985400000000 ] - [ 0.0027164100000000, 0.0023630500000000, 0.0000000000000000 ] - [ 0.0003085600000000, 0.0000277000000000, -0.0000297100000000 ] - [ 0.0003085600000000, 0.0000277000000000, 0.0000297100000000 ] - [ 0.0010182900000000, 0.0013270500000000, -0.0017757300000000 ] - [ 0.0000367100000000, 0.0000406700000000, 0.0000000000000000 ] - [ 0.0010182900000000, 0.0013270500000000, 0.0017757300000000 ] - [ 0.0204846500000000, 0.0001950300000000, 0.0000000000000000 ] - [ -0.0000057000000000, -0.0000087700000000, -0.0003261600000000 ] - [ -0.0000057000000000, -0.0000087700000000, 0.0003261600000000 ] - [ 0.0001002700000000, -0.0013483100000000, 0.0000000000000000 ] - [ 0.0001194500000000, -0.0001608000000000, -0.0000748400000000 ] - [ 0.0001194500000000, -0.0001608000000000, 0.0000748400000000 ] - [ -0.0006239300000000, 0.0004969400000000, 0.0000000000000000 ] - [ -0.0002863200000000, 0.0002134100000000, -0.0000085000000000 ] - [ -0.0002863200000000, 0.0002134100000000, 0.0000085000000000 ] - [ -0.0004191700000000, -0.0010136400000000, 0.0000000000000000 ] - [ -0.0001293200000000, -0.0001636600000000, -0.0000367100000000 ] - [ -0.0001293200000000, -0.0001636600000000, 0.0000367100000000 ] - [ -0.0008291600000000, -0.0000877400000000, -0.0001393600000000 ] - [ -0.0000140900000000, -0.0000365000000000, 0.0000000000000000 ] - [ -0.0008291600000000, -0.0000877400000000, 0.0001393600000000 ] - [ -0.0015418800000000, 0.0002896600000000, 0.0000000000000000 ] - [ -0.0002780000000000, 0.0000460800000000, 0.0000952500000000 ] - [ -0.0002780000000000, 0.0000460800000000, -0.0000952500000000 ] - [ -0.0010471700000000, 0.0004281500000000, 0.0017503600000000 ] - [ 0.0000342500000000, -0.0000707800000000, 0.0000000000000000 ] - [ -0.0010471700000000, 0.0004281500000000, -0.0017503600000000 ] - [ 0.0003309500000000, -0.0002621400000000, 0.0005330200000000 ] - [ 0.0001953400000000, 0.0001545300000000, 0.0000000000000000 ] - [ 0.0003309500000000, -0.0002621400000000, -0.0005330200000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018577600000000, 0.0002447200000000, 0.0003106600000000 ] - [ 0.0001216600000000, -0.0000725700000000, 0.0000000000000000 ] - [ 0.0018577600000000, 0.0002447200000000, -0.0003106600000000 ] - [ 0.0004284100000000, -0.0000360600000000, 0.0000000000000000 ] - [ 0.0001710300000000, 0.0000098700000000, -0.0000682100000000 ] - [ 0.0001710300000000, 0.0000098700000000, 0.0000682100000000 ] - [ 0.0381393900000000, 0.0083212900000000, 0.0000000000000000 ] - [ 0.0003862400000000, 0.0001030400000000, -0.0000639300000000 ] - [ 0.0003862400000000, 0.0001030400000000, 0.0000639300000000 ] - [ 0.0000787700000000, -0.0000180800000000, -0.0003307200000000 ] - [ -0.0000453100000000, 0.0000494600000000, 0.0000000000000000 ] - [ 0.0000787700000000, -0.0000180800000000, 0.0003307200000000 ] - [ -0.0028453900000000, 0.0003496100000000, -0.0044381400000000 ] - [ -0.0000734400000000, 0.0000713900000000, 0.0000000000000000 ] - [ -0.0028453900000000, 0.0003496100000000, 0.0044381400000000 ] - [ -0.0015989200000000, 0.0030348800000000, 0.0000000000000000 ] - [ 0.0000211100000000, -0.0000761300000000, -0.0001852100000000 ] - [ 0.0000211100000000, -0.0000761300000000, 0.0001852100000000 ] - [ -0.0011363900000000, 0.0000291400000000, 0.0000000000000000 ] - [ -0.0002275800000000, 0.0000685600000000, -0.0000252200000000 ] - [ -0.0002275800000000, 0.0000685600000000, 0.0000252200000000 ] - [ -0.0002639500000000, -0.0001460700000000, -0.0002177500000000 ] - [ 0.0000472800000000, -0.0000678600000000, 0.0000000000000000 ] - [ -0.0002639500000000, -0.0001460700000000, 0.0002177500000000 ] - [ -0.0005659900000000, 0.0000176300000000, -0.0003020400000000 ] - [ -0.0000141600000000, -0.0000499000000000, 0.0000000000000000 ] - [ -0.0005659900000000, 0.0000176300000000, 0.0003020400000000 ] - [ -0.0013035900000000, -0.0015501300000000, 0.0000000000000000 ] - [ -0.0001686900000000, -0.0002278200000000, 0.0000645100000000 ] - [ -0.0001686900000000, -0.0002278200000000, -0.0000645100000000 ] - [ -0.0033284000000000, 0.0037647500000000, 0.0000000000000000 ] - [ -0.0000968700000000, 0.0001257800000000, 0.0001104700000000 ] - [ -0.0000968700000000, 0.0001257800000000, -0.0001104700000000 ] - [ -0.0001978500000000, 0.0000998300000000, -0.0001188400000000 ] - [ -0.0000632000000000, 0.0000874700000000, 0.0000000000000000 ] - [ -0.0001978500000000, 0.0000998300000000, 0.0001188400000000 ] - [ 0.0015183200000000, -0.0008231400000000, -0.0008943600000000 ] - [ -0.0002818800000000, 0.0003254200000000, 0.0000000000000000 ] - [ 0.0015183200000000, -0.0008231400000000, 0.0008943600000000 ] - [ -0.0028239700000000, -0.0059805900000000, 0.0000000000000000 ] - [ 0.0003378800000000, 0.0001938100000000, 0.0012108500000000 ] - [ 0.0003378800000000, 0.0001938100000000, -0.0012108500000000 ] - [ -0.0011250800000000, -0.0006184800000000, 0.0000000000000000 ] - [ -0.0004489200000000, -0.0003385500000000, 0.0011920000000000 ] - [ -0.0004489200000000, -0.0003385500000000, -0.0011920000000000 ] - [ -0.0022081100000000, -0.0014153100000000, 0.0009659700000000 ] - [ 0.0003697900000000, -0.0004135000000000, 0.0000000000000000 ] - [ -0.0022081100000000, -0.0014153100000000, -0.0009659700000000 ] - [ -0.0022381600000000, -0.0008367400000000, 0.0028659400000000 ] - [ -0.0002102300000000, -0.0001696900000000, 0.0000000000000000 ] - [ -0.0022381600000000, -0.0008367400000000, -0.0028659400000000 ] - [ -0.0001808700000000, 0.0007629300000000, 0.0001496800000000 ] - [ -0.0000611900000000, 0.0001307000000000, 0.0000000000000000 ] - [ -0.0001808700000000, 0.0007629300000000, -0.0001496800000000 ] - [ -0.0025816800000000, -0.0023767000000000, 0.0000000000000000 ] - [ -0.0001311800000000, 0.0000061700000000, 0.0000832600000000 ] - [ -0.0001311800000000, 0.0000061700000000, -0.0000832600000000 ] - [ -0.0011849100000000, -0.0012854900000000, 0.0017201300000000 ] - [ -0.0001828000000000, 0.0000222400000000, 0.0000000000000000 ] - [ -0.0011849100000000, -0.0012854900000000, -0.0017201300000000 ] - [ -0.0191574700000000, 0.0002088700000000, 0.0000000000000000 ] - [ 0.0000404900000000, 0.0001833100000000, 0.0003762600000000 ] - [ 0.0000404900000000, 0.0001833100000000, -0.0003762600000000 ] - [ 0.0002371700000000, 0.0009911400000000, 0.0000000000000000 ] - [ 0.0002303600000000, -0.0001889800000000, 0.0001184500000000 ] - [ 0.0002303600000000, -0.0001889800000000, -0.0001184500000000 ] - [ 0.0002814000000000, -0.0001477200000000, 0.0000000000000000 ] - [ -0.0000628200000000, 0.0001361500000000, 0.0000519600000000 ] - [ -0.0000628200000000, 0.0001361500000000, -0.0000519600000000 ] - [ 0.0003538000000000, 0.0008772400000000, 0.0000000000000000 ] - [ 0.0000962200000000, -0.0000100300000000, 0.0000884100000000 ] - [ 0.0000962200000000, -0.0000100300000000, -0.0000884100000000 ] - [ 0.0010068900000000, 0.0000535600000000, 0.0000898100000000 ] - [ 0.0001585900000000, -0.0000264600000000, 0.0000000000000000 ] - [ 0.0010068900000000, 0.0000535600000000, -0.0000898100000000 ] - [ 0.0014026500000000, -0.0003544500000000, 0.0000000000000000 ] - [ 0.0001045600000000, -0.0000798200000000, -0.0000437800000000 ] - [ 0.0001045600000000, -0.0000798200000000, 0.0000437800000000 ] - [ 0.0010836000000000, -0.0006104000000000, -0.0018142400000000 ] - [ 0.0000291000000000, -0.0000743000000000, 0.0000000000000000 ] - [ 0.0010836000000000, -0.0006104000000000, 0.0018142400000000 ] - [ 0.0000208900000000, 0.0006184400000000, -0.0005812200000000 ] - [ 0.0001527300000000, 0.0001907300000000, 0.0000000000000000 ] - [ 0.0000208900000000, 0.0006184400000000, 0.0005812200000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000779100000000, 0.0044066300000000, 0.0034379000000000 ] - [ 0.0000455300000000, -0.0000869900000000, 0.0005924600000000 ] - [ 0.0000981000000000, -0.0044950400000000, 0.0032213400000000 ] - [ 0.0000858900000000, 0.0000461600000000, -0.0012501600000000 ] - [ 0.0000877300000000, -0.0000275800000000, 0.0005340800000000 ] - [ 0.0000536800000000, 0.0000557500000000, 0.0007247000000000 ] - [ 0.0003450000000000, 0.0003450000000000, -0.0493406900000000 ] - [ 0.0000998300000000, 0.0000998300000000, 0.0009819100000000 ] - [ 0.0000857500000000, 0.0000857500000000, 0.0011189600000000 ] - [ 0.0003052700000000, -0.0002766100000000, -0.0002528700000000 ] - [ -0.0000707500000000, 0.0000701200000000, 0.0005816600000000 ] - [ -0.0004941400000000, 0.0004645100000000, -0.0003896000000000 ] - [ 0.0044066300000000, -0.0000779100000000, 0.0034379000000000 ] - [ -0.0000869900000000, 0.0000455300000000, 0.0005924600000000 ] - [ -0.0044950400000000, 0.0000981000000000, 0.0032213400000000 ] - [ -0.0000526600000000, -0.0000793200000000, -0.0021600400000000 ] - [ 0.0001117000000000, -0.0001765000000000, 0.0005784500000000 ] - [ -0.0001406100000000, 0.0000337100000000, 0.0007691700000000 ] - [ 0.0000461600000000, 0.0000858900000000, -0.0012501600000000 ] - [ -0.0000275800000000, 0.0000877300000000, 0.0005340800000000 ] - [ 0.0000557500000000, 0.0000536800000000, 0.0007247000000000 ] - [ 0.0000905900000000, -0.0004236600000000, -0.0001726000000000 ] - [ 0.0000865300000000, -0.0000458900000000, 0.0005201600000000 ] - [ 0.0000514200000000, 0.0003945300000000, -0.0003625800000000 ] - [ -0.0002766100000000, 0.0003052700000000, -0.0002528700000000 ] - [ 0.0000701200000000, -0.0000707500000000, 0.0005816600000000 ] - [ 0.0004645100000000, -0.0004941400000000, -0.0003896000000000 ] - [ -0.0000689500000000, -0.0000689500000000, -0.0014059300000000 ] - [ -0.0002291100000000, -0.0002291100000000, 0.0005855700000000 ] - [ 0.0000399600000000, 0.0000399600000000, 0.0007252400000000 ] - [ -0.0000793200000000, -0.0000526600000000, -0.0021600400000000 ] - [ -0.0001765000000000, 0.0001117000000000, 0.0005784500000000 ] - [ 0.0000337100000000, -0.0001406100000000, 0.0007691700000000 ] - [ -0.0004236600000000, 0.0000905900000000, -0.0001726000000000 ] - [ -0.0000458900000000, 0.0000865300000000, 0.0005201600000000 ] - [ 0.0003945300000000, 0.0000514200000000, -0.0003625800000000 ] - [ -0.0003723400000000, -0.0036698000000000, 0.0003313000000000 ] - [ -0.0003815100000000, 0.0003816100000000, -0.0001746500000000 ] - [ -0.0002639800000000, 0.0042780000000000, 0.0026932300000000 ] - [ 0.0003677200000000, 0.0003677200000000, 0.0001133900000000 ] - [ 0.0005235200000000, 0.0005235200000000, 0.0009629100000000 ] - [ 0.0001059000000000, 0.0001059000000000, -0.0014272400000000 ] - [ -0.0003808800000000, -0.0003808800000000, 0.0003064900000000 ] - [ -0.0003195500000000, -0.0003195500000000, 0.0010359400000000 ] - [ -0.0003045500000000, -0.0003045500000000, -0.0013565400000000 ] - [ -0.0036698000000000, -0.0003723400000000, 0.0003313000000000 ] - [ 0.0003816100000000, -0.0003815100000000, -0.0001746500000000 ] - [ 0.0042780000000000, -0.0002639800000000, 0.0026932300000000 ] - [ -0.0017826400000000, -0.0017826400000000, 0.0153857400000000 ] - [ -0.0001719800000000, -0.0001719800000000, -0.0005034600000000 ] - [ 0.0012027400000000, 0.0012027400000000, 0.0145224900000000 ] - [ 0.0000553200000000, 0.0017593400000000, 0.0003395000000000 ] - [ -0.0000317100000000, 0.0000693100000000, -0.0006094200000000 ] - [ -0.0000892300000000, -0.0015902300000000, 0.0003927400000000 ] - [ 0.0000687800000000, -0.0000089200000000, 0.0039348400000000 ] - [ -0.0001833100000000, -0.0001453900000000, -0.0008045500000000 ] - [ 0.0003519600000000, 0.0001778800000000, -0.0008481400000000 ] - [ -0.0012455000000000, 0.0011249700000000, -0.0007705800000000 ] - [ -0.0000702100000000, 0.0000317200000000, -0.0006728700000000 ] - [ 0.0010757700000000, -0.0010819800000000, -0.0007186200000000 ] - [ -0.0000089200000000, 0.0000687800000000, 0.0039348400000000 ] - [ -0.0001453900000000, -0.0001833100000000, -0.0008045500000000 ] - [ 0.0001778800000000, 0.0003519600000000, -0.0008481400000000 ] - [ 0.0001689400000000, -0.0001711900000000, 0.0002675700000000 ] - [ 0.0001530100000000, -0.0002080500000000, -0.0001613500000000 ] - [ 0.0001942600000000, -0.0001410400000000, -0.0002032400000000 ] - [ -0.0001711900000000, 0.0001689400000000, 0.0002675700000000 ] - [ -0.0002080500000000, 0.0001530100000000, -0.0001613500000000 ] - [ -0.0001410400000000, 0.0001942600000000, -0.0002032400000000 ] - [ -0.0000328200000000, -0.0000643300000000, 0.0008866600000000 ] - [ -0.0000441600000000, -0.0000407700000000, -0.0004320700000000 ] - [ 0.0000093800000000, -0.0001307600000000, -0.0004798000000000 ] - [ 0.0017593400000000, 0.0000553200000000, 0.0003395000000000 ] - [ 0.0000693100000000, -0.0000317100000000, -0.0006094200000000 ] - [ -0.0015902300000000, -0.0000892300000000, 0.0003927400000000 ] - [ -0.0000643300000000, -0.0000328200000000, 0.0008866600000000 ] - [ -0.0000407700000000, -0.0000441600000000, -0.0004320700000000 ] - [ -0.0001307600000000, 0.0000093800000000, -0.0004798000000000 ] - [ 0.0011249700000000, -0.0012455000000000, -0.0007705800000000 ] - [ 0.0000317200000000, -0.0000702100000000, -0.0006728700000000 ] - [ -0.0010819800000000, 0.0010757700000000, -0.0007186200000000 ] - [ 0.0004386200000000, 0.0004386200000000, -0.0000238100000000 ] - [ 0.0001715300000000, 0.0001715300000000, -0.0003881500000000 ] - [ -0.0000961300000000, -0.0000961300000000, 0.0000220000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002091600000000, -0.0008090300000000, 0.0000000000000000 ] - [ -0.0000680400000000, -0.0001080000000000, 0.0000344300000000 ] - [ -0.0000680400000000, -0.0001080000000000, -0.0000344300000000 ] - [ -0.0009197000000000, -0.0006606300000000, -0.0004968500000000 ] - [ -0.0009197000000000, -0.0006606300000000, 0.0004968500000000 ] - [ 0.0000201700000000, -0.0000161400000000, 0.0000000000000000 ] - [ -0.0017578900000000, 0.0011793300000000, -0.0000120100000000 ] - [ -0.0017578900000000, 0.0011793300000000, 0.0000120100000000 ] - [ -0.0000037700000000, 0.0001283000000000, 0.0000000000000000 ] - [ 0.0031348500000000, -0.0063324500000000, 0.0000000000000000 ] - [ -0.0001115600000000, -0.0000349600000000, 0.0002447000000000 ] - [ -0.0001115600000000, -0.0000349600000000, -0.0002447000000000 ] - [ 0.0017176100000000, 0.0045217600000000, 0.0000000000000000 ] - [ -0.0000804200000000, 0.0001393000000000, 0.0002267800000000 ] - [ -0.0000804200000000, 0.0001393000000000, -0.0002267800000000 ] - [ 0.0025997200000000, -0.0004083900000000, -0.0045000900000000 ] - [ 0.0025997200000000, -0.0004083900000000, 0.0045000900000000 ] - [ 0.0000000700000000, -0.0000642700000000, 0.0000000000000000 ] - [ 0.0011081200000000, 0.0001087000000000, 0.0003507800000000 ] - [ 0.0011081200000000, 0.0001087000000000, -0.0003507800000000 ] - [ 0.0000921000000000, 0.0000755100000000, 0.0000000000000000 ] - [ 0.0045392100000000, 0.0003657500000000, 0.0000000000000000 ] - [ 0.0002848200000000, 0.0000128600000000, 0.0000840300000000 ] - [ 0.0002848200000000, 0.0000128600000000, -0.0000840300000000 ] - [ 0.0008416700000000, -0.0003310400000000, 0.0000000000000000 ] - [ 0.0002197000000000, -0.0001089500000000, 0.0000435400000000 ] - [ 0.0002197000000000, -0.0001089500000000, -0.0000435400000000 ] - [ 0.0024174500000000, 0.0010624600000000, 0.0039841800000000 ] - [ 0.0024174500000000, 0.0010624600000000, -0.0039841800000000 ] - [ -0.0000845800000000, -0.0000421500000000, 0.0000000000000000 ] - [ -0.0000850200000000, -0.0004945900000000, 0.0005715800000000 ] - [ -0.0000850200000000, -0.0004945900000000, -0.0005715800000000 ] - [ -0.0000679900000000, -0.0000549900000000, 0.0000000000000000 ] - [ 0.0019327300000000, 0.0040498500000000, 0.0000000000000000 ] - [ -0.0000186200000000, 0.0001191800000000, -0.0000341000000000 ] - [ -0.0000186200000000, 0.0001191800000000, 0.0000341000000000 ] - [ -0.3211020100000000, 0.0021240700000000, 0.0000000000000000 ] - [ -0.0009573900000000, 0.0005251500000000, -0.0006221300000000 ] - [ -0.0009573900000000, 0.0005251500000000, 0.0006221300000000 ] - [ -0.0003867400000000, 0.0005834900000000, -0.0002521800000000 ] - [ -0.0003867400000000, 0.0005834900000000, 0.0002521800000000 ] - [ 0.0002766900000000, 0.0003197800000000, 0.0000000000000000 ] - [ 0.0002450200000000, -0.0005825100000000, -0.0005180400000000 ] - [ 0.0002450200000000, -0.0005825100000000, 0.0005180400000000 ] - [ -0.0002539000000000, -0.0003175200000000, 0.0000000000000000 ] - [ 0.0077757400000000, -0.0252096100000000, 0.0000000000000000 ] - [ 0.0003480800000000, -0.0004058700000000, -0.0005672800000000 ] - [ 0.0003480800000000, -0.0004058700000000, 0.0005672800000000 ] - [ 0.0282310100000000, 0.0063763700000000, 0.0000000000000000 ] - [ -0.0000808900000000, -0.0002465900000000, 0.0000924000000000 ] - [ -0.0000808900000000, -0.0002465900000000, -0.0000924000000000 ] - [ 0.0353418600000000, 0.0052392900000000, 0.0000000000000000 ] - [ 0.0001245100000000, -0.0000045600000000, -0.0000964500000000 ] - [ 0.0001245100000000, -0.0000045600000000, 0.0000964500000000 ] - [ 0.0006247700000000, 0.0000518700000000, -0.0009002200000000 ] - [ 0.0006247700000000, 0.0000518700000000, 0.0009002200000000 ] - [ 0.0001523600000000, 0.0000326400000000, 0.0000000000000000 ] - [ 0.1391022400000000, -0.0005543500000000, 0.0000000000000000 ] - [ 0.0003662900000000, 0.0000266500000000, -0.0008011800000000 ] - [ 0.0003662900000000, 0.0000266500000000, 0.0008011800000000 ] - [ -0.0000554200000000, -0.0016855100000000, 0.0005268200000000 ] - [ -0.0000554200000000, -0.0016855100000000, -0.0005268200000000 ] - [ 0.0000031300000000, 0.0000337300000000, 0.0000000000000000 ] - [ -0.0002589900000000, 0.0007596700000000, 0.0004741600000000 ] - [ -0.0002589900000000, 0.0007596700000000, -0.0004741600000000 ] - [ 0.0001398500000000, -0.0001344700000000, 0.0000000000000000 ] - [ -0.0003438000000000, 0.0004395500000000, -0.0001104900000000 ] - [ -0.0003438000000000, 0.0004395500000000, 0.0001104900000000 ] - [ -0.0002067900000000, 0.0002031900000000, 0.0000000000000000 ] - [ -0.0019481700000000, -0.0000428200000000, 0.0003601700000000 ] - [ -0.0019481700000000, -0.0000428200000000, -0.0003601700000000 ] - [ -0.0001007800000000, -0.0001044600000000, 0.0000000000000000 ] - [ -0.0022177500000000, 0.0014603300000000, 0.0000000000000000 ] - [ -0.0000635200000000, -0.0000323600000000, 0.0001060800000000 ] - [ -0.0000635200000000, -0.0000323600000000, -0.0001060800000000 ] - [ -0.0006978700000000, -0.0005360400000000, -0.0006859100000000 ] - [ -0.0006978700000000, -0.0005360400000000, 0.0006859100000000 ] - [ -0.0001548300000000, -0.0000086100000000, 0.0000000000000000 ] - [ 0.0011470800000000, 0.0035895400000000, 0.0000000000000000 ] - [ 0.0000084900000000, -0.0000949100000000, 0.0001396200000000 ] - [ 0.0000084900000000, -0.0000949100000000, -0.0001396200000000 ] - [ 0.0977471900000000, 0.0058772100000000, 0.0000000000000000 ] - [ 0.0003809000000000, 0.0002293400000000, 0.0004816800000000 ] - [ 0.0003809000000000, 0.0002293400000000, -0.0004816800000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001996200000000, 0.0006813600000000, 0.0000000000000000 ] - [ 0.0001271500000000, -0.0000493000000000, 0.0000611700000000 ] - [ 0.0001271500000000, -0.0000493000000000, -0.0000611700000000 ] - [ 0.0010647000000000, 0.0007197100000000, 0.0006085000000000 ] - [ 0.0010647000000000, 0.0007197100000000, -0.0006085000000000 ] - [ 0.0001219500000000, 0.0000422800000000, 0.0000000000000000 ] - [ 0.0019080700000000, -0.0010158400000000, 0.0000964200000000 ] - [ 0.0019080700000000, -0.0010158400000000, -0.0000964200000000 ] - [ 0.0001950800000000, 0.0000626200000000, 0.0000000000000000 ] - [ -0.0033090400000000, 0.0064375400000000, 0.0000000000000000 ] - [ -0.0000542800000000, 0.0001988200000000, -0.0001752300000000 ] - [ -0.0000542800000000, 0.0001988200000000, 0.0001752300000000 ] - [ -0.0018284300000000, -0.0044196900000000, 0.0000000000000000 ] - [ -0.0000768700000000, -0.0000798100000000, -0.0001286100000000 ] - [ -0.0000768700000000, -0.0000798100000000, 0.0001286100000000 ] - [ -0.0026225000000000, 0.0002498900000000, 0.0045211900000000 ] - [ -0.0026225000000000, 0.0002498900000000, -0.0045211900000000 ] - [ -0.0000255900000000, -0.0000774400000000, 0.0000000000000000 ] - [ -0.0010462700000000, 0.0000491800000000, -0.0002539500000000 ] - [ -0.0010462700000000, 0.0000491800000000, 0.0002539500000000 ] - [ -0.0000649100000000, 0.0000657100000000, 0.0000000000000000 ] - [ -0.0043869500000000, -0.0003807600000000, 0.0000000000000000 ] - [ -0.0001265700000000, -0.0000708400000000, 0.0000146900000000 ] - [ -0.0001265700000000, -0.0000708400000000, -0.0000146900000000 ] - [ -0.0006518600000000, 0.0001414200000000, 0.0000000000000000 ] - [ -0.0000522000000000, -0.0000576600000000, 0.0000264700000000 ] - [ -0.0000522000000000, -0.0000576600000000, -0.0000264700000000 ] - [ -0.0026068400000000, -0.0012313700000000, -0.0039647600000000 ] - [ -0.0026068400000000, -0.0012313700000000, 0.0039647600000000 ] - [ -0.0001050500000000, -0.0001486000000000, 0.0000000000000000 ] - [ -0.0000639700000000, 0.0004366700000000, -0.0004711100000000 ] - [ -0.0000639700000000, 0.0004366700000000, 0.0004711100000000 ] - [ -0.0000724500000000, 0.0000284700000000, 0.0000000000000000 ] - [ -0.0019459000000000, -0.0039687600000000, 0.0000000000000000 ] - [ -0.0000379400000000, 0.0000374400000000, 0.0001315100000000 ] - [ -0.0000379400000000, 0.0000374400000000, -0.0001315100000000 ] - [ 0.3184342300000000, -0.0028469100000000, 0.0000000000000000 ] - [ 0.0002654200000000, 0.0001660100000000, -0.0005616200000000 ] - [ 0.0002654200000000, 0.0001660100000000, 0.0005616200000000 ] - [ 0.0010563500000000, 0.0000936400000000, -0.0009456400000000 ] - [ 0.0010563500000000, 0.0000936400000000, 0.0009456400000000 ] - [ 0.0003502600000000, 0.0003071100000000, 0.0000000000000000 ] - [ -0.0009251900000000, -0.0000993100000000, -0.0006778100000000 ] - [ -0.0009251900000000, -0.0000993100000000, 0.0006778100000000 ] - [ -0.0003703400000000, -0.0003073400000000, 0.0000000000000000 ] - [ -0.0073410000000000, 0.0247010200000000, 0.0000000000000000 ] - [ 0.0003466000000000, -0.0002843700000000, -0.0006340400000000 ] - [ 0.0003466000000000, -0.0002843700000000, 0.0006340400000000 ] - [ -0.0284268800000000, -0.0063039400000000, 0.0000000000000000 ] - [ -0.0002645900000000, -0.0001048800000000, -0.0001111400000000 ] - [ -0.0002645900000000, -0.0001048800000000, 0.0001111400000000 ] - [ -0.0354562600000000, -0.0051691900000000, 0.0000000000000000 ] - [ -0.0001716300000000, 0.0001632300000000, 0.0000733800000000 ] - [ -0.0001716300000000, 0.0001632300000000, -0.0000733800000000 ] - [ -0.0004459500000000, -0.0000053900000000, 0.0008547600000000 ] - [ -0.0004459500000000, -0.0000053900000000, -0.0008547600000000 ] - [ 0.0000188900000000, 0.0000027300000000, 0.0000000000000000 ] - [ -0.1304534500000000, 0.0009534600000000, 0.0000000000000000 ] - [ -0.0005190000000000, 0.0000209700000000, 0.0007722900000000 ] - [ -0.0005190000000000, 0.0000209700000000, -0.0007722900000000 ] - [ 0.0001035900000000, 0.0018266700000000, -0.0005429200000000 ] - [ 0.0001035900000000, 0.0018266700000000, 0.0005429200000000 ] - [ 0.0000322700000000, 0.0001358400000000, 0.0000000000000000 ] - [ 0.0005964500000000, -0.0010869000000000, -0.0004822900000000 ] - [ 0.0005964500000000, -0.0010869000000000, 0.0004822900000000 ] - [ 0.0002110100000000, -0.0002141900000000, 0.0000000000000000 ] - [ 0.0000009700000000, -0.0000904800000000, 0.0000888600000000 ] - [ 0.0000009700000000, -0.0000904800000000, -0.0000888600000000 ] - [ -0.0001422100000000, 0.0001479600000000, 0.0000000000000000 ] - [ 0.0018950600000000, -0.0001078300000000, -0.0003816700000000 ] - [ 0.0018950600000000, -0.0001078300000000, 0.0003816700000000 ] - [ 0.0000657800000000, -0.0000656700000000, 0.0000000000000000 ] - [ 0.0023511100000000, -0.0014756300000000, 0.0000000000000000 ] - [ 0.0002149700000000, -0.0000174100000000, -0.0001311200000000 ] - [ 0.0002149700000000, -0.0000174100000000, 0.0001311200000000 ] - [ 0.0005451500000000, 0.0004982100000000, 0.0006672600000000 ] - [ 0.0005451500000000, 0.0004982100000000, -0.0006672600000000 ] - [ -0.0000136500000000, -0.0000257600000000, 0.0000000000000000 ] - [ -0.0011262900000000, -0.0037488900000000, 0.0000000000000000 ] - [ 0.0000404500000000, -0.0000569100000000, -0.0001624700000000 ] - [ 0.0000404500000000, -0.0000569100000000, 0.0001624700000000 ] - [ -0.1041021800000000, -0.0049892600000000, 0.0000000000000000 ] - [ -0.0000304000000000, 0.0001151100000000, -0.0005048100000000 ] - [ -0.0000304000000000, 0.0001151100000000, 0.0005048100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000143400000000, -0.0000681100000000, 0.0014681600000000 ] - [ 0.0000563400000000, -0.0000785300000000, -0.0002094900000000 ] - [ 0.0000027500000000, -0.0000800900000000, -0.0003061600000000 ] - [ -0.0000102600000000, 0.0023712200000000, 0.0015597600000000 ] - [ 0.0001696200000000, -0.0023276400000000, 0.0014753400000000 ] - [ 0.0000714500000000, 0.0000130200000000, -0.0000650900000000 ] - [ -0.0002295800000000, -0.0020630000000000, 0.0014949200000000 ] - [ 0.0003993900000000, 0.0022443800000000, 0.0014379100000000 ] - [ 0.0000954800000000, 0.0000954500000000, -0.0001138100000000 ] - [ -0.0001022900000000, 0.0001022900000000, 0.0001722600000000 ] - [ -0.0000838500000000, 0.0000838500000000, -0.0002403800000000 ] - [ -0.0000820900000000, 0.0000820900000000, -0.0003082900000000 ] - [ -0.0000795700000000, 0.0000102100000000, 0.0004553300000000 ] - [ -0.0001063000000000, 0.0000311600000000, -0.0001969300000000 ] - [ -0.0000524400000000, 0.0000268200000000, -0.0002923200000000 ] - [ -0.0023712200000000, 0.0000102600000000, 0.0015597600000000 ] - [ 0.0023276400000000, -0.0001696200000000, 0.0014753400000000 ] - [ -0.0000130200000000, -0.0000714500000000, -0.0000650900000000 ] - [ 0.0001420500000000, 0.0002540900000000, -0.0000374500000000 ] - [ -0.0000847200000000, -0.0000983700000000, -0.0001306100000000 ] - [ 0.0000137900000000, 0.0000709800000000, -0.0000745900000000 ] - [ 0.0000681100000000, -0.0000143400000000, 0.0014681600000000 ] - [ 0.0000785300000000, -0.0000563400000000, -0.0002094900000000 ] - [ 0.0000800900000000, -0.0000027500000000, -0.0003061600000000 ] - [ 0.0000923700000000, -0.0000923700000000, 0.0003612000000000 ] - [ 0.0000647800000000, -0.0000647800000000, -0.0001709200000000 ] - [ 0.0001018400000000, -0.0001018400000000, -0.0002414400000000 ] - [ 0.0020630000000000, 0.0002295800000000, 0.0014949200000000 ] - [ -0.0022443800000000, -0.0003993900000000, 0.0014379100000000 ] - [ -0.0000954500000000, -0.0000954800000000, -0.0001138100000000 ] - [ -0.0002540900000000, -0.0001420500000000, -0.0000374500000000 ] - [ 0.0000983700000000, 0.0000847200000000, -0.0001306100000000 ] - [ -0.0000709800000000, -0.0000137900000000, -0.0000745900000000 ] - [ -0.0000102100000000, 0.0000795700000000, 0.0004553300000000 ] - [ -0.0000311600000000, 0.0001063000000000, -0.0001969300000000 ] - [ -0.0000268200000000, 0.0000524400000000, -0.0002923200000000 ] - [ -0.0002290200000000, 0.0002290200000000, -0.0917732500000000 ] - [ -0.0003502500000000, 0.0003502500000000, -0.0009246200000000 ] - [ -0.0003410000000000, 0.0003410000000000, 0.0006684500000000 ] - [ 0.0007239800000000, 0.0004579200000000, 0.0000722500000000 ] - [ -0.0000334700000000, 0.0002338300000000, 0.0012681100000000 ] - [ 0.0003123200000000, 0.0003121100000000, -0.0011550300000000 ] - [ -0.0004579200000000, -0.0007239800000000, 0.0000722500000000 ] - [ -0.0002338300000000, 0.0000334700000000, 0.0012681100000000 ] - [ -0.0003121100000000, -0.0003123200000000, -0.0011550300000000 ] - [ 0.0003589300000000, -0.0003589300000000, 0.0001730000000000 ] - [ 0.0004179200000000, -0.0004179200000000, 0.0000108400000000 ] - [ 0.0002784400000000, -0.0002784400000000, 0.0012153800000000 ] - [ -0.0002034600000000, -0.0002391300000000, 0.0186944200000000 ] - [ -0.0002180900000000, -0.0000959700000000, 0.0002047200000000 ] - [ -0.0001284100000000, -0.0002453600000000, 0.0002196000000000 ] - [ -0.0000195700000000, 0.0002520300000000, 0.0189425700000000 ] - [ -0.0000446100000000, 0.0000470100000000, 0.0003583500000000 ] - [ -0.0000031500000000, 0.0001038300000000, 0.0003766700000000 ] - [ -0.0003499100000000, 0.0002015900000000, 0.0004951200000000 ] - [ 0.0005092300000000, -0.0001538400000000, 0.0005245500000000 ] - [ 0.0000857800000000, 0.0000165300000000, 0.0001604300000000 ] - [ -0.0002520300000000, 0.0000195700000000, 0.0189425700000000 ] - [ -0.0000470100000000, 0.0000446100000000, 0.0003583500000000 ] - [ -0.0001038300000000, 0.0000031500000000, 0.0003766700000000 ] - [ -0.0000455600000000, 0.0000418900000000, -0.0000660800000000 ] - [ 0.0000958000000000, 0.0001175300000000, -0.0000386100000000 ] - [ 0.0000168900000000, 0.0000847800000000, 0.0001395500000000 ] - [ 0.0001915100000000, -0.0001915100000000, -0.0000087400000000 ] - [ 0.0001544600000000, -0.0001544600000000, 0.0000152300000000 ] - [ 0.0001728800000000, -0.0001728800000000, 0.0000752300000000 ] - [ -0.0003530200000000, 0.0003530200000000, -0.0001157500000000 ] - [ 0.0000115200000000, -0.0000115200000000, -0.0000957900000000 ] - [ -0.0001724200000000, 0.0001724200000000, 0.0000628400000000 ] - [ -0.0002015900000000, 0.0003499100000000, 0.0004951200000000 ] - [ 0.0001538400000000, -0.0005092300000000, 0.0005245500000000 ] - [ -0.0000165300000000, -0.0000857800000000, 0.0001604300000000 ] - [ 0.0000872900000000, -0.0000142400000000, -0.0013947100000000 ] - [ 0.0000629200000000, -0.0000094100000000, 0.0001349400000000 ] - [ 0.0000928800000000, -0.0000387700000000, 0.0001605600000000 ] - [ -0.0000418900000000, 0.0000455600000000, -0.0000660800000000 ] - [ -0.0001175300000000, -0.0000958000000000, -0.0000386100000000 ] - [ -0.0000847800000000, -0.0000168900000000, 0.0001395500000000 ] - [ 0.0000142400000000, -0.0000872900000000, -0.0013947100000000 ] - [ 0.0000094100000000, -0.0000629200000000, 0.0001349400000000 ] - [ 0.0000387700000000, -0.0000928800000000, 0.0001605600000000 ] - [ 0.0002391300000000, 0.0002034600000000, 0.0186944200000000 ] - [ 0.0000959700000000, 0.0002180900000000, 0.0002047200000000 ] - [ 0.0002453600000000, 0.0001284100000000, 0.0002196000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016284800000000, -0.0024952100000000, 0.0000000000000000 ] - [ 0.0001197500000000, -0.0001307000000000, -0.0000589500000000 ] - [ 0.0001197500000000, -0.0001307000000000, 0.0000589500000000 ] - [ 0.0001337500000000, 0.0000181700000000, -0.0000272200000000 ] - [ 0.0001337500000000, 0.0000181700000000, 0.0000272200000000 ] - [ 0.0000884900000000, 0.0000148700000000, 0.0000000000000000 ] - [ 0.0021486600000000, 0.0007399500000000, -0.0014544400000000 ] - [ 0.0021486600000000, 0.0007399500000000, 0.0014544400000000 ] - [ 0.0001307200000000, 0.0000892000000000, 0.0000000000000000 ] - [ -0.0001582100000000, -0.0002360500000000, 0.0000000000000000 ] - [ -0.0001360100000000, 0.0000428300000000, 0.0000142600000000 ] - [ -0.0001360100000000, 0.0000428300000000, -0.0000142600000000 ] - [ -0.0034033600000000, 0.0004187800000000, 0.0000000000000000 ] - [ -0.0001652800000000, 0.0000761400000000, -0.0000935300000000 ] - [ -0.0001652800000000, 0.0000761400000000, 0.0000935300000000 ] - [ -0.0006351400000000, 0.0004126000000000, 0.0000908500000000 ] - [ -0.0006351400000000, 0.0004126000000000, -0.0000908500000000 ] - [ -0.0000389000000000, -0.0000635300000000, 0.0000000000000000 ] - [ -0.0003677800000000, 0.0001909100000000, -0.0013205900000000 ] - [ -0.0003677800000000, 0.0001909100000000, 0.0013205900000000 ] - [ -0.0000329700000000, 0.0000779200000000, 0.0000000000000000 ] - [ 0.0002983000000000, -0.0011787300000000, 0.0000000000000000 ] - [ 0.0000274600000000, -0.0000357500000000, 0.0001169900000000 ] - [ 0.0000274600000000, -0.0000357500000000, -0.0001169900000000 ] - [ -0.0003571500000000, 0.0010690400000000, 0.0000000000000000 ] - [ -0.0000290000000000, -0.0000962500000000, 0.0000666200000000 ] - [ -0.0000290000000000, -0.0000962500000000, -0.0000666200000000 ] - [ 0.0000702500000000, -0.0005237600000000, -0.0002330600000000 ] - [ 0.0000702500000000, -0.0005237600000000, 0.0002330600000000 ] - [ -0.0000714100000000, -0.0001111700000000, 0.0000000000000000 ] - [ 0.0000693000000000, 0.0003814900000000, -0.0005886900000000 ] - [ 0.0000693000000000, 0.0003814900000000, 0.0005886900000000 ] - [ -0.0000534100000000, 0.0000025800000000, 0.0000000000000000 ] - [ -0.0000701500000000, 0.0002823900000000, 0.0000000000000000 ] - [ 0.0000146400000000, 0.0000689200000000, 0.0000943000000000 ] - [ 0.0000146400000000, 0.0000689200000000, -0.0000943000000000 ] - [ 0.0280236600000000, 0.0058778900000000, 0.0000000000000000 ] - [ -0.0002499800000000, 0.0003999300000000, -0.0005548400000000 ] - [ -0.0002499800000000, 0.0003999300000000, 0.0005548400000000 ] - [ -0.0000790700000000, -0.0005807900000000, -0.0005779500000000 ] - [ -0.0000790700000000, -0.0005807900000000, 0.0005779500000000 ] - [ 0.0002758500000000, 0.0002710200000000, 0.0000000000000000 ] - [ -0.0005128100000000, -0.0006064700000000, -0.0004148000000000 ] - [ -0.0005128100000000, -0.0006064700000000, 0.0004148000000000 ] - [ -0.0003404200000000, -0.0003346900000000, 0.0000000000000000 ] - [ 0.0979786900000000, 0.0061682400000000, 0.0000000000000000 ] - [ 0.0005506300000000, -0.0004149400000000, -0.0006732100000000 ] - [ 0.0005506300000000, -0.0004149400000000, 0.0006732100000000 ] - [ -0.1427709900000000, -0.0068514500000000, 0.0000000000000000 ] - [ -0.0003731600000000, -0.0002943800000000, 0.0002935800000000 ] - [ -0.0003731600000000, -0.0002943800000000, -0.0002935800000000 ] - [ -0.0053371000000000, 0.0008336600000000, 0.0000000000000000 ] - [ -0.0000625200000000, 0.0001262200000000, -0.0000256900000000 ] - [ -0.0000625200000000, 0.0001262200000000, 0.0000256900000000 ] - [ 0.0002431300000000, 0.0010193300000000, -0.0008435500000000 ] - [ 0.0002431300000000, 0.0010193300000000, 0.0008435500000000 ] - [ 0.0000934800000000, 0.0000248000000000, 0.0000000000000000 ] - [ 0.0046183000000000, -0.0139108200000000, 0.0000000000000000 ] - [ -0.0001086800000000, -0.0000496200000000, 0.0000907100000000 ] - [ -0.0001086800000000, -0.0000496200000000, -0.0000907100000000 ] - [ 0.0025530200000000, 0.0014195200000000, -0.0017230100000000 ] - [ 0.0025530200000000, 0.0014195200000000, 0.0017230100000000 ] - [ 0.0000459800000000, 0.0001162700000000, 0.0000000000000000 ] - [ 0.0002064100000000, 0.0000311800000000, 0.0000352800000000 ] - [ 0.0002064100000000, 0.0000311800000000, -0.0000352800000000 ] - [ 0.0001952900000000, -0.0001718500000000, 0.0000000000000000 ] - [ 0.0002578700000000, -0.0000277000000000, 0.0002542500000000 ] - [ 0.0002578700000000, -0.0000277000000000, -0.0002542500000000 ] - [ -0.0001429500000000, 0.0001686900000000, 0.0000000000000000 ] - [ 0.0000761800000000, 0.0006838100000000, 0.0003005100000000 ] - [ 0.0000761800000000, 0.0006838100000000, -0.0003005100000000 ] - [ 0.0000072600000000, -0.0000481600000000, 0.0000000000000000 ] - [ 0.0020406900000000, -0.0009951800000000, 0.0000000000000000 ] - [ 0.0000623100000000, -0.0000450600000000, -0.0002590700000000 ] - [ 0.0000623100000000, -0.0000450600000000, 0.0002590700000000 ] - [ 0.0001402100000000, -0.0001265200000000, 0.0001819200000000 ] - [ 0.0001402100000000, -0.0001265200000000, -0.0001819200000000 ] - [ -0.0000619800000000, -0.0000204300000000, 0.0000000000000000 ] - [ -0.0002159400000000, -0.0086663500000000, 0.0000000000000000 ] - [ -0.0000486000000000, -0.0000328100000000, -0.0001163700000000 ] - [ -0.0000486000000000, -0.0000328100000000, 0.0001163700000000 ] - [ 0.0096191100000000, 0.0140383500000000, 0.0000000000000000 ] - [ 0.0000997400000000, 0.0001687000000000, -0.0000837200000000 ] - [ 0.0000997400000000, 0.0001687000000000, 0.0000837200000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016163000000000, 0.0023668500000000, 0.0000000000000000 ] - [ -0.0000608400000000, -0.0000269500000000, 0.0001562100000000 ] - [ -0.0000608400000000, -0.0000269500000000, -0.0001562100000000 ] - [ 0.0000217900000000, 0.0000376800000000, 0.0001198500000000 ] - [ 0.0000217900000000, 0.0000376800000000, -0.0001198500000000 ] - [ 0.0000541200000000, 0.0000117700000000, 0.0000000000000000 ] - [ -0.0020070400000000, -0.0005703000000000, 0.0015218900000000 ] - [ -0.0020070400000000, -0.0005703000000000, -0.0015218900000000 ] - [ 0.0000608300000000, 0.0001020200000000, 0.0000000000000000 ] - [ -0.0000234100000000, 0.0004085100000000, 0.0000000000000000 ] - [ -0.0000295200000000, 0.0001234300000000, 0.0000558200000000 ] - [ -0.0000295200000000, 0.0001234300000000, -0.0000558200000000 ] - [ 0.0035807900000000, -0.0003573400000000, 0.0000000000000000 ] - [ 0.0000087500000000, -0.0000171900000000, 0.0001903500000000 ] - [ 0.0000087500000000, -0.0000171900000000, -0.0001903500000000 ] - [ 0.0005798000000000, -0.0005651600000000, -0.0000034200000000 ] - [ 0.0005798000000000, -0.0005651600000000, 0.0000034200000000 ] - [ 0.0000124600000000, -0.0000791400000000, 0.0000000000000000 ] - [ 0.0004267300000000, -0.0000333700000000, 0.0014311800000000 ] - [ 0.0004267300000000, -0.0000333700000000, -0.0014311800000000 ] - [ 0.0000598200000000, 0.0000645000000000, 0.0000000000000000 ] - [ -0.0001577000000000, 0.0011677800000000, 0.0000000000000000 ] - [ 0.0001309900000000, -0.0000231400000000, -0.0000216400000000 ] - [ 0.0001309900000000, -0.0000231400000000, 0.0000216400000000 ] - [ 0.0005495400000000, -0.0012730300000000, 0.0000000000000000 ] - [ 0.0001955300000000, -0.0000705900000000, 0.0000021300000000 ] - [ 0.0001955300000000, -0.0000705900000000, -0.0000021300000000 ] - [ -0.0002424300000000, 0.0003569000000000, 0.0003012300000000 ] - [ -0.0002424300000000, 0.0003569000000000, -0.0003012300000000 ] - [ -0.0001197500000000, -0.0000800800000000, 0.0000000000000000 ] - [ -0.0002302600000000, -0.0004406000000000, 0.0006934800000000 ] - [ -0.0002302600000000, -0.0004406000000000, -0.0006934800000000 ] - [ -0.0000892900000000, -0.0000294600000000, 0.0000000000000000 ] - [ 0.0000421900000000, -0.0001521400000000, 0.0000000000000000 ] - [ -0.0000739300000000, 0.0000888400000000, 0.0000012000000000 ] - [ -0.0000739300000000, 0.0000888400000000, -0.0000012000000000 ] - [ -0.0286470600000000, -0.0049941000000000, 0.0000000000000000 ] - [ -0.0004384200000000, 0.0002868800000000, -0.0006440200000000 ] - [ -0.0004384200000000, 0.0002868800000000, 0.0006440200000000 ] - [ 0.0007731700000000, 0.0012608300000000, -0.0006194300000000 ] - [ 0.0007731700000000, 0.0012608300000000, 0.0006194300000000 ] - [ 0.0003449200000000, 0.0003495400000000, 0.0000000000000000 ] - [ -0.0001725100000000, -0.0000816700000000, -0.0007841200000000 ] - [ -0.0001725100000000, -0.0000816700000000, 0.0007841200000000 ] - [ -0.0002799000000000, -0.0002851700000000, 0.0000000000000000 ] - [ -0.1038881700000000, -0.0064993900000000, 0.0000000000000000 ] - [ 0.0001345600000000, -0.0002725900000000, -0.0005236400000000 ] - [ 0.0001345600000000, -0.0002725900000000, 0.0005236400000000 ] - [ 0.1489483800000000, 0.0061922000000000, 0.0000000000000000 ] - [ 0.0000299400000000, -0.0000516900000000, -0.0003193300000000 ] - [ 0.0000299400000000, -0.0000516900000000, 0.0003193300000000 ] - [ 0.0053094900000000, -0.0007824400000000, 0.0000000000000000 ] - [ 0.0000151000000000, 0.0000329600000000, 0.0000005200000000 ] - [ 0.0000151000000000, 0.0000329600000000, -0.0000005200000000 ] - [ -0.0000935900000000, -0.0009799100000000, 0.0008248700000000 ] - [ -0.0000935900000000, -0.0009799100000000, -0.0008248700000000 ] - [ 0.0000801200000000, 0.0000095800000000, 0.0000000000000000 ] - [ -0.0047400100000000, 0.0138242600000000, 0.0000000000000000 ] - [ -0.0000504000000000, 0.0000967000000000, -0.0001172500000000 ] - [ -0.0000504000000000, 0.0000967000000000, 0.0001172500000000 ] - [ -0.0025064300000000, -0.0012497700000000, 0.0016748100000000 ] - [ -0.0025064300000000, -0.0012497700000000, -0.0016748100000000 ] - [ -0.0000123200000000, 0.0000567200000000, 0.0000000000000000 ] - [ 0.0001351800000000, -0.0003714300000000, -0.0000538000000000 ] - [ 0.0001351800000000, -0.0003714300000000, 0.0000538000000000 ] - [ 0.0001515500000000, -0.0001779600000000, 0.0000000000000000 ] - [ -0.0006062700000000, 0.0003755300000000, -0.0002784300000000 ] - [ -0.0006062700000000, 0.0003755300000000, 0.0002784300000000 ] - [ -0.0002072900000000, 0.0001785800000000, 0.0000000000000000 ] - [ -0.0001260800000000, -0.0008433600000000, -0.0003246300000000 ] - [ -0.0001260800000000, -0.0008433600000000, 0.0003246300000000 ] - [ -0.0000408100000000, -0.0001221000000000, 0.0000000000000000 ] - [ -0.0020853600000000, 0.0009519400000000, 0.0000000000000000 ] - [ 0.0000969000000000, -0.0000032900000000, 0.0002370200000000 ] - [ 0.0000969000000000, -0.0000032900000000, -0.0002370200000000 ] - [ -0.0002983100000000, 0.0000828500000000, -0.0002101000000000 ] - [ -0.0002983100000000, 0.0000828500000000, 0.0002101000000000 ] - [ -0.0001075000000000, -0.0000126300000000, 0.0000000000000000 ] - [ 0.0002913500000000, 0.0086698200000000, 0.0000000000000000 ] - [ 0.0000971200000000, -0.0001245900000000, 0.0000925300000000 ] - [ 0.0000971200000000, -0.0001245900000000, -0.0000925300000000 ] - [ -0.0093853100000000, -0.0138952400000000, 0.0000000000000000 ] - [ 0.0002477800000000, 0.0001760900000000, 0.0000619300000000 ] - [ 0.0002477800000000, 0.0001760900000000, -0.0000619300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000114500000000, -0.0000809300000000, 0.0021609000000000 ] - [ 0.0000081500000000, -0.0003063300000000, -0.0003916100000000 ] - [ 0.0000491500000000, 0.0001452800000000, -0.0004880600000000 ] - [ 0.0000720700000000, 0.0000147700000000, 0.0002312200000000 ] - [ 0.0000851600000000, 0.0000467400000000, 0.0001443300000000 ] - [ 0.0000711600000000, 0.0000140900000000, -0.0002516900000000 ] - [ -0.0027077600000000, -0.0027077600000000, 0.0145151300000000 ] - [ 0.0030914300000000, 0.0030914300000000, 0.0153193400000000 ] - [ 0.0000945500000000, 0.0000945500000000, -0.0004313900000000 ] - [ -0.0000927600000000, 0.0000952000000000, 0.0003368100000000 ] - [ -0.0001670000000000, 0.0001009200000000, -0.0001788300000000 ] - [ 0.0000003100000000, 0.0000664800000000, -0.0002516200000000 ] - [ -0.0000809300000000, 0.0000114500000000, 0.0021609000000000 ] - [ -0.0003063300000000, 0.0000081500000000, -0.0003916100000000 ] - [ 0.0001452800000000, 0.0000491500000000, -0.0004880600000000 ] - [ 0.0004741800000000, -0.0006175200000000, -0.0000161200000000 ] - [ -0.0005403300000000, 0.0004649000000000, -0.0001073100000000 ] - [ -0.0000134300000000, -0.0000710200000000, -0.0002663000000000 ] - [ 0.0000147700000000, 0.0000720700000000, 0.0002312200000000 ] - [ 0.0000467400000000, 0.0000851600000000, 0.0001443300000000 ] - [ 0.0000140900000000, 0.0000711600000000, -0.0002516900000000 ] - [ 0.0000732700000000, -0.0000164400000000, 0.0002585100000000 ] - [ 0.0000886100000000, 0.0000387000000000, -0.0001344200000000 ] - [ 0.0000706600000000, -0.0000959600000000, -0.0002327800000000 ] - [ 0.0000952000000000, -0.0000927600000000, 0.0003368100000000 ] - [ 0.0001009200000000, -0.0001670000000000, -0.0001788300000000 ] - [ 0.0000664800000000, 0.0000003100000000, -0.0002516200000000 ] - [ -0.0006220900000000, -0.0006220900000000, -0.0000005900000000 ] - [ 0.0004689600000000, 0.0004689600000000, -0.0000701200000000 ] - [ -0.0000947600000000, -0.0000947600000000, -0.0003176600000000 ] - [ -0.0006175200000000, 0.0004741800000000, -0.0000161200000000 ] - [ 0.0004649000000000, -0.0005403300000000, -0.0001073100000000 ] - [ -0.0000710200000000, -0.0000134300000000, -0.0002663000000000 ] - [ -0.0000164400000000, 0.0000732700000000, 0.0002585100000000 ] - [ 0.0000387000000000, 0.0000886100000000, -0.0001344200000000 ] - [ -0.0000959600000000, 0.0000706600000000, -0.0002327800000000 ] - [ -0.0002898600000000, 0.0005960200000000, 0.0175305600000000 ] - [ -0.0004851000000000, 0.0008782200000000, 0.0002129000000000 ] - [ -0.0002100100000000, -0.0001773100000000, 0.0014087400000000 ] - [ 0.0008560700000000, 0.0008560700000000, 0.0000030900000000 ] - [ -0.0001664200000000, -0.0001664200000000, 0.0011962600000000 ] - [ 0.0003101600000000, 0.0003101600000000, -0.0010898800000000 ] - [ -0.0002810100000000, -0.0002810100000000, -0.0001027200000000 ] - [ -0.0004141000000000, -0.0004141000000000, 0.0010917200000000 ] - [ -0.0003116200000000, -0.0003116200000000, -0.0010998000000000 ] - [ 0.0005960200000000, -0.0002898600000000, 0.0175305600000000 ] - [ 0.0008782200000000, -0.0004851000000000, 0.0002129000000000 ] - [ -0.0001773100000000, -0.0002100100000000, 0.0014087400000000 ] - [ -0.0006723400000000, -0.0006723400000000, -0.0515752800000000 ] - [ -0.0004819100000000, -0.0004819100000000, 0.0013212900000000 ] - [ 0.0001322200000000, 0.0001322200000000, 0.0013271900000000 ] - [ -0.0000264100000000, 0.0000538800000000, -0.0065660200000000 ] - [ -0.0000564200000000, -0.0001759200000000, 0.0000869000000000 ] - [ 0.0000080100000000, 0.0003280400000000, 0.0001154900000000 ] - [ -0.0009606500000000, -0.0016608100000000, 0.0004106800000000 ] - [ 0.0011293600000000, 0.0017197200000000, 0.0004277700000000 ] - [ 0.0000865800000000, 0.0000173600000000, 0.0003601800000000 ] - [ -0.0001014200000000, 0.0000095100000000, -0.0029438700000000 ] - [ 0.0001450800000000, -0.0000758800000000, 0.0002964800000000 ] - [ -0.0002982400000000, 0.0001234300000000, 0.0003225300000000 ] - [ -0.0016608100000000, -0.0009606500000000, 0.0004106800000000 ] - [ 0.0017197200000000, 0.0011293600000000, 0.0004277700000000 ] - [ 0.0000173600000000, 0.0000865800000000, 0.0003601800000000 ] - [ 0.0002183100000000, -0.0004420500000000, -0.0001209900000000 ] - [ 0.0001302200000000, 0.0000890400000000, -0.0001013700000000 ] - [ 0.0001756600000000, -0.0001745400000000, 0.0001177700000000 ] - [ -0.0004420500000000, 0.0002183100000000, -0.0001209900000000 ] - [ 0.0000890400000000, 0.0001302200000000, -0.0001013700000000 ] - [ -0.0001745400000000, 0.0001756600000000, 0.0001177700000000 ] - [ -0.0000345900000000, -0.0003638200000000, -0.0001536100000000 ] - [ -0.0000148000000000, 0.0002064000000000, -0.0001322500000000 ] - [ -0.0000163000000000, -0.0000857100000000, 0.0002532400000000 ] - [ 0.0000538800000000, -0.0000264100000000, -0.0065660200000000 ] - [ -0.0001759200000000, -0.0000564200000000, 0.0000869000000000 ] - [ 0.0003280400000000, 0.0000080100000000, 0.0001154900000000 ] - [ -0.0003638200000000, -0.0000345900000000, -0.0001536100000000 ] - [ 0.0002064000000000, -0.0000148000000000, -0.0001322500000000 ] - [ -0.0000857100000000, -0.0000163000000000, 0.0002532400000000 ] - [ 0.0000095100000000, -0.0001014200000000, -0.0029438700000000 ] - [ -0.0000758800000000, 0.0001450800000000, 0.0002964800000000 ] - [ 0.0001234300000000, -0.0002982400000000, 0.0003225300000000 ] - [ 0.0001980100000000, 0.0001980100000000, -0.0051065200000000 ] - [ 0.0001005500000000, 0.0001005500000000, 0.0001625700000000 ] - [ 0.0002455000000000, 0.0002455000000000, 0.0001810500000000 ]- atom: 52 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014923500000000, 0.0000018500000000, 0.0000000000000000 ] - [ 0.0001124700000000, -0.0000863700000000, 0.0000041500000000 ] - [ 0.0001124700000000, -0.0000863700000000, -0.0000041500000000 ] - [ 0.0022192100000000, -0.0003915500000000, -0.0012761600000000 ] - [ 0.0022192100000000, -0.0003915500000000, 0.0012761600000000 ] - [ 0.0000996600000000, 0.0000120900000000, 0.0000000000000000 ] - [ 0.0002478100000000, 0.0000152100000000, 0.0001069600000000 ] - [ 0.0002478100000000, 0.0000152100000000, -0.0001069600000000 ] - [ 0.0001256300000000, 0.0000894800000000, 0.0000000000000000 ] - [ 0.0203516600000000, -0.0023964500000000, 0.0000000000000000 ] - [ -0.0001047700000000, 0.0000719700000000, -0.0001281600000000 ] - [ -0.0001047700000000, 0.0000719700000000, 0.0001281600000000 ] - [ -0.0000240100000000, 0.0003140700000000, 0.0000000000000000 ] - [ -0.0000912600000000, 0.0000364700000000, -0.0000174300000000 ] - [ -0.0000912600000000, 0.0000364700000000, 0.0000174300000000 ] - [ -0.0007606400000000, -0.0009121500000000, 0.0007869100000000 ] - [ -0.0007606400000000, -0.0009121500000000, -0.0007869100000000 ] - [ -0.0000169200000000, -0.0000706300000000, 0.0000000000000000 ] - [ -0.0001098200000000, 0.0000545400000000, 0.0001162500000000 ] - [ -0.0001098200000000, 0.0000545400000000, -0.0001162500000000 ] - [ -0.0000124100000000, 0.0000713700000000, 0.0000000000000000 ] - [ -0.0000804400000000, 0.0002334900000000, 0.0000000000000000 ] - [ -0.0000083200000000, 0.0000107900000000, 0.0000550500000000 ] - [ -0.0000083200000000, 0.0000107900000000, -0.0000550500000000 ] - [ -0.0002865300000000, -0.0004190200000000, 0.0000000000000000 ] - [ -0.0000288700000000, -0.0001454500000000, 0.0000590200000000 ] - [ -0.0000288700000000, -0.0001454500000000, -0.0000590200000000 ] - [ -0.0011509700000000, 0.0012192500000000, -0.0010643800000000 ] - [ -0.0011509700000000, 0.0012192500000000, 0.0010643800000000 ] - [ -0.0000919400000000, -0.0000863500000000, 0.0000000000000000 ] - [ -0.0001612600000000, -0.0004931300000000, -0.0003121000000000 ] - [ -0.0001612600000000, -0.0004931300000000, 0.0003121000000000 ] - [ -0.0000641400000000, -0.0000238300000000, 0.0000000000000000 ] - [ 0.0244351200000000, 0.0069123400000000, 0.0000000000000000 ] - [ -0.0000065100000000, 0.0000694200000000, 0.0002182800000000 ] - [ -0.0000065100000000, 0.0000694200000000, -0.0002182800000000 ] - [ 0.0351316200000000, -0.0007023400000000, 0.0000000000000000 ] - [ -0.0001863700000000, 0.0003393900000000, -0.0005811800000000 ] - [ -0.0001863700000000, 0.0003393900000000, 0.0005811800000000 ] - [ 0.0002685400000000, 0.0008628700000000, -0.0006816600000000 ] - [ 0.0002685400000000, 0.0008628700000000, 0.0006816600000000 ] - [ 0.0002981000000000, 0.0003030700000000, 0.0000000000000000 ] - [ -0.0022599200000000, -0.0003709200000000, -0.0004328500000000 ] - [ -0.0022599200000000, -0.0003709200000000, 0.0004328500000000 ] - [ -0.0003870300000000, -0.0003198500000000, 0.0000000000000000 ] - [ 0.0014222500000000, 0.0011657600000000, 0.0000000000000000 ] - [ 0.0003197900000000, -0.0003415600000000, -0.0006165200000000 ] - [ 0.0003197900000000, -0.0003415600000000, 0.0006165200000000 ] - [ -0.0055092900000000, -0.0011484300000000, 0.0000000000000000 ] - [ -0.0002091600000000, -0.0002005400000000, 0.0000172500000000 ] - [ -0.0002091600000000, -0.0002005400000000, -0.0000172500000000 ] - [ -0.0871990300000000, -0.0063443400000000, 0.0000000000000000 ] - [ -0.0002393500000000, 0.0001205800000000, -0.0000038300000000 ] - [ -0.0002393500000000, 0.0001205800000000, 0.0000038300000000 ] - [ -0.0003134200000000, -0.0003815200000000, -0.0004121800000000 ] - [ -0.0003134200000000, -0.0003815200000000, 0.0004121800000000 ] - [ 0.0000821800000000, 0.0000258700000000, 0.0000000000000000 ] - [ 0.0030479600000000, 0.0165340300000000, 0.0000000000000000 ] - [ -0.0002029900000000, 0.0000542600000000, 0.0001719100000000 ] - [ -0.0002029900000000, 0.0000542600000000, -0.0001719100000000 ] - [ 0.0000392500000000, 0.0001744400000000, -0.0000901300000000 ] - [ 0.0000392500000000, 0.0001744400000000, 0.0000901300000000 ] - [ 0.0000287900000000, 0.0001163200000000, 0.0000000000000000 ] - [ 0.0027101200000000, -0.0011868100000000, -0.0017140200000000 ] - [ 0.0027101200000000, -0.0011868100000000, 0.0017140200000000 ] - [ 0.0002091000000000, -0.0001888800000000, 0.0000000000000000 ] - [ -0.0000831500000000, 0.0002827900000000, -0.0000102600000000 ] - [ -0.0000831500000000, 0.0002827900000000, 0.0000102600000000 ] - [ -0.0001579500000000, 0.0001846400000000, 0.0000000000000000 ] - [ 0.0000895000000000, -0.0000639600000000, -0.0000851700000000 ] - [ 0.0000895000000000, -0.0000639600000000, 0.0000851700000000 ] - [ 0.0000127000000000, -0.0000856000000000, 0.0000000000000000 ] - [ -0.0005075100000000, 0.0003529300000000, 0.0000000000000000 ] - [ 0.0001274400000000, -0.0000237700000000, -0.0000057800000000 ] - [ 0.0001274400000000, -0.0000237700000000, 0.0000057800000000 ] - [ 0.0035846400000000, 0.0003826200000000, 0.0021738700000000 ] - [ 0.0035846400000000, 0.0003826200000000, -0.0021738700000000 ] - [ -0.0000365800000000, -0.0000239700000000, 0.0000000000000000 ] - [ -0.0000719600000000, 0.0006568300000000, 0.0000000000000000 ] - [ -0.0000068600000000, 0.0000338500000000, -0.0000532500000000 ] - [ -0.0000068600000000, 0.0000338500000000, 0.0000532500000000 ] - [ -0.0000939000000000, -0.0136211600000000, 0.0000000000000000 ] - [ 0.0001061400000000, 0.0000976400000000, -0.0001147700000000 ] - [ 0.0001061400000000, 0.0000976400000000, 0.0001147700000000 ]- atom: 52 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014771300000000, -0.0001463200000000, 0.0000000000000000 ] - [ -0.0000537300000000, -0.0000738600000000, 0.0000895900000000 ] - [ -0.0000537300000000, -0.0000738600000000, -0.0000895900000000 ] - [ -0.0020840000000000, 0.0004539500000000, 0.0014335600000000 ] - [ -0.0020840000000000, 0.0004539500000000, -0.0014335600000000 ] - [ 0.0000435600000000, 0.0000130500000000, 0.0000000000000000 ] - [ -0.0000826600000000, 0.0001547800000000, -0.0000385700000000 ] - [ -0.0000826600000000, 0.0001547800000000, 0.0000385700000000 ] - [ 0.0000650300000000, 0.0000997900000000, 0.0000000000000000 ] - [ -0.0192928600000000, 0.0023490600000000, 0.0000000000000000 ] - [ -0.0000592100000000, 0.0000925000000000, 0.0001965700000000 ] - [ -0.0000592100000000, 0.0000925000000000, -0.0001965700000000 ] - [ -0.0001140600000000, -0.0002750200000000, 0.0000000000000000 ] - [ -0.0000677500000000, 0.0000220800000000, 0.0001111200000000 ] - [ -0.0000677500000000, 0.0000220800000000, -0.0001111200000000 ] - [ 0.0007085200000000, 0.0007484700000000, -0.0006958400000000 ] - [ 0.0007085200000000, 0.0007484700000000, 0.0006958400000000 ] - [ -0.0000085100000000, -0.0000728300000000, 0.0000000000000000 ] - [ 0.0001692900000000, 0.0001044900000000, -0.0000156900000000 ] - [ 0.0001692900000000, 0.0001044900000000, 0.0000156900000000 ] - [ 0.0000378300000000, 0.0000714000000000, 0.0000000000000000 ] - [ 0.0002297400000000, -0.0002624200000000, 0.0000000000000000 ] - [ 0.0001680600000000, -0.0000700000000000, 0.0000374700000000 ] - [ 0.0001680600000000, -0.0000700000000000, -0.0000374700000000 ] - [ 0.0004815000000000, 0.0002289500000000, 0.0000000000000000 ] - [ 0.0001943700000000, -0.0000195600000000, 0.0000076300000000 ] - [ 0.0001943700000000, -0.0000195600000000, -0.0000076300000000 ] - [ 0.0009825100000000, -0.0013907600000000, 0.0011414900000000 ] - [ 0.0009825100000000, -0.0013907600000000, -0.0011414900000000 ] - [ -0.0000975700000000, -0.0001041400000000, 0.0000000000000000 ] - [ 0.0000040600000000, 0.0004371400000000, 0.0004170100000000 ] - [ 0.0000040600000000, 0.0004371400000000, -0.0004170100000000 ] - [ -0.0000790700000000, -0.0000017700000000, 0.0000000000000000 ] - [ -0.0258072900000000, -0.0072444700000000, 0.0000000000000000 ] - [ -0.0000527200000000, 0.0000893100000000, -0.0001255000000000 ] - [ -0.0000527200000000, 0.0000893100000000, 0.0001255000000000 ] - [ -0.0356795300000000, 0.0008170300000000, 0.0000000000000000 ] - [ -0.0004949100000000, 0.0003426800000000, -0.0006140900000000 ] - [ -0.0004949100000000, 0.0003426800000000, 0.0006140900000000 ] - [ 0.0004213100000000, -0.0001737400000000, -0.0005196500000000 ] - [ 0.0004213100000000, -0.0001737400000000, 0.0005196500000000 ] - [ 0.0003241900000000, 0.0003194400000000, 0.0000000000000000 ] - [ 0.0015747500000000, -0.0003179200000000, -0.0007676800000000 ] - [ 0.0015747500000000, -0.0003179200000000, 0.0007676800000000 ] - [ -0.0002323400000000, -0.0002988400000000, 0.0000000000000000 ] - [ -0.0008491200000000, -0.0017747700000000, 0.0000000000000000 ] - [ 0.0003583400000000, -0.0003360300000000, -0.0005775300000000 ] - [ 0.0003583400000000, -0.0003360300000000, 0.0005775300000000 ] - [ 0.0051510000000000, 0.0008081900000000, 0.0000000000000000 ] - [ -0.0001321900000000, -0.0001524800000000, -0.0000369800000000 ] - [ -0.0001321900000000, -0.0001524800000000, 0.0000369800000000 ] - [ 0.0872155100000000, 0.0073975500000000, 0.0000000000000000 ] - [ 0.0001911700000000, 0.0000460100000000, -0.0000229400000000 ] - [ 0.0001911700000000, 0.0000460100000000, 0.0000229400000000 ] - [ 0.0004786600000000, 0.0004355900000000, 0.0003818500000000 ] - [ 0.0004786600000000, 0.0004355900000000, -0.0003818500000000 ] - [ 0.0000967200000000, 0.0000139400000000, 0.0000000000000000 ] - [ -0.0031386500000000, -0.0163270900000000, 0.0000000000000000 ] - [ 0.0000349600000000, -0.0000062300000000, -0.0001944900000000 ] - [ 0.0000349600000000, -0.0000062300000000, 0.0001944900000000 ] - [ 0.0000102000000000, -0.0000199600000000, 0.0000624000000000 ] - [ 0.0000102000000000, -0.0000199600000000, -0.0000624000000000 ] - [ 0.0000103000000000, 0.0000589400000000, 0.0000000000000000 ] - [ -0.0023587800000000, 0.0008278800000000, 0.0016848000000000 ] - [ -0.0023587800000000, 0.0008278800000000, -0.0016848000000000 ] - [ 0.0001424400000000, -0.0001661600000000, 0.0000000000000000 ] - [ -0.0002725200000000, 0.0000677400000000, -0.0000129000000000 ] - [ -0.0002725200000000, 0.0000677400000000, 0.0000129000000000 ] - [ -0.0001983500000000, 0.0001681000000000, 0.0000000000000000 ] - [ -0.0001406400000000, -0.0000891500000000, 0.0000578100000000 ] - [ -0.0001406400000000, -0.0000891500000000, -0.0000578100000000 ] - [ -0.0000499200000000, -0.0000857000000000, 0.0000000000000000 ] - [ 0.0006777500000000, -0.0004011300000000, 0.0000000000000000 ] - [ 0.0000283000000000, -0.0000247500000000, -0.0000153600000000 ] - [ 0.0000283000000000, -0.0000247500000000, 0.0000153600000000 ] - [ -0.0037444800000000, -0.0004331700000000, -0.0022166000000000 ] - [ -0.0037444800000000, -0.0004331700000000, 0.0022166000000000 ] - [ -0.0001312200000000, -0.0000123900000000, 0.0000000000000000 ] - [ 0.0001141800000000, -0.0008085100000000, 0.0000000000000000 ] - [ 0.0000544200000000, -0.0001908100000000, 0.0000328100000000 ] - [ 0.0000544200000000, -0.0001908100000000, -0.0000328100000000 ] - [ 0.0004032700000000, 0.0140998800000000, 0.0000000000000000 ] - [ 0.0002459400000000, 0.0002439300000000, 0.0000951200000000 ] - [ 0.0002459400000000, 0.0002439300000000, -0.0000951200000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004099400000000, -0.0107810300000000, 0.0000000000000000 ] - [ -0.0000809000000000, -0.0002728200000000, 0.0003000500000000 ] - [ -0.0000809000000000, -0.0002728200000000, -0.0003000500000000 ] - [ -0.0002766500000000, 0.0036559600000000, 0.0010707400000000 ] - [ -0.0002766500000000, 0.0036559600000000, -0.0010707400000000 ] - [ 0.0000544700000000, 0.0000676200000000, 0.0000000000000000 ] - [ -0.0005938300000000, -0.0008330800000000, 0.0017187600000000 ] - [ -0.0005938300000000, -0.0008330800000000, -0.0017187600000000 ] - [ 0.0000409700000000, 0.0000113100000000, 0.0000000000000000 ] - [ -0.0000852900000000, 0.0027505000000000, 0.0000000000000000 ] - [ 0.0000132000000000, 0.0003040100000000, 0.0003049000000000 ] - [ 0.0000132000000000, 0.0003040100000000, -0.0003049000000000 ] - [ -0.0004933800000000, -0.0008463500000000, 0.0000000000000000 ] - [ -0.0000430700000000, -0.0001475600000000, 0.0000335500000000 ] - [ -0.0000430700000000, -0.0001475600000000, -0.0000335500000000 ] - [ -0.0004575100000000, 0.0005095700000000, 0.0008751800000000 ] - [ -0.0004575100000000, 0.0005095700000000, -0.0008751800000000 ] - [ -0.0000176800000000, -0.0000177700000000, 0.0000000000000000 ] - [ 0.0005006000000000, -0.0001471200000000, 0.0011530200000000 ] - [ 0.0005006000000000, -0.0001471200000000, -0.0011530200000000 ] - [ 0.0000613300000000, 0.0000430900000000, 0.0000000000000000 ] - [ 0.0005204900000000, 0.0012564300000000, 0.0000000000000000 ] - [ 0.0001115800000000, 0.0001210300000000, 0.0000048800000000 ] - [ 0.0001115800000000, 0.0001210300000000, -0.0000048800000000 ] - [ 0.0010425300000000, -0.0015714500000000, 0.0000000000000000 ] - [ 0.0001608100000000, -0.0002758500000000, 0.0000794600000000 ] - [ 0.0001608100000000, -0.0002758500000000, -0.0000794600000000 ] - [ 0.0004263000000000, 0.0010276500000000, 0.0011932600000000 ] - [ 0.0004263000000000, 0.0010276500000000, -0.0011932600000000 ] - [ -0.0000962800000000, 0.0000129700000000, 0.0000000000000000 ] - [ -0.0008236600000000, -0.0016884700000000, 0.0002643800000000 ] - [ -0.0008236600000000, -0.0016884700000000, -0.0002643800000000 ] - [ -0.0000834500000000, -0.0000962300000000, 0.0000000000000000 ] - [ 0.0036689400000000, 0.0027648100000000, 0.0000000000000000 ] - [ -0.0001140000000000, 0.0001704000000000, 0.0002448400000000 ] - [ -0.0001140000000000, 0.0001704000000000, -0.0002448400000000 ] - [ 0.0050624700000000, 0.1394071400000000, 0.0000000000000000 ] - [ -0.0004287400000000, 0.0007921600000000, -0.0005768700000000 ] - [ -0.0004287400000000, 0.0007921600000000, 0.0005768700000000 ] - [ 0.0020969700000000, -0.0002757000000000, -0.0005701000000000 ] - [ 0.0020969700000000, -0.0002757000000000, 0.0005701000000000 ] - [ 0.0003603900000000, 0.0002448600000000, 0.0000000000000000 ] - [ -0.0003796400000000, 0.0001982900000000, -0.0001776400000000 ] - [ -0.0003796400000000, 0.0001982900000000, 0.0001776400000000 ] - [ -0.0002922300000000, -0.0002390600000000, 0.0000000000000000 ] - [ 0.0040048600000000, -0.0026118400000000, 0.0000000000000000 ] - [ 0.0003260300000000, -0.0004825700000000, -0.0005893200000000 ] - [ 0.0003260300000000, -0.0004825700000000, 0.0005893200000000 ] - [ 0.0006218100000000, 0.0019775100000000, 0.0000000000000000 ] - [ -0.0001288700000000, -0.0001917100000000, 0.0002378000000000 ] - [ -0.0001288700000000, -0.0001917100000000, -0.0002378000000000 ] - [ -0.0069680500000000, -0.1602881000000000, 0.0000000000000000 ] - [ 0.0000079600000000, -0.0006719400000000, -0.0006830800000000 ] - [ 0.0000079600000000, -0.0006719400000000, 0.0006830800000000 ] - [ -0.0020630500000000, 0.0036940200000000, 0.0032170600000000 ] - [ -0.0020630500000000, 0.0036940200000000, -0.0032170600000000 ] - [ 0.0000823200000000, 0.0000675300000000, 0.0000000000000000 ] - [ 0.0085139400000000, 0.0030874000000000, 0.0000000000000000 ] - [ -0.0000279900000000, -0.0000907000000000, 0.0001307200000000 ] - [ -0.0000279900000000, -0.0000907000000000, -0.0001307200000000 ] - [ -0.0000681800000000, 0.0014034400000000, -0.0008391300000000 ] - [ -0.0000681800000000, 0.0014034400000000, 0.0008391300000000 ] - [ -0.0000088700000000, 0.0002051900000000, 0.0000000000000000 ] - [ -0.0011699200000000, 0.0000040500000000, 0.0010309500000000 ] - [ -0.0011699200000000, 0.0000040500000000, -0.0010309500000000 ] - [ 0.0001432600000000, -0.0001646700000000, 0.0000000000000000 ] - [ -0.0009351100000000, 0.0003947000000000, -0.0003045300000000 ] - [ -0.0009351100000000, 0.0003947000000000, 0.0003045300000000 ] - [ -0.0002076100000000, 0.0001951000000000, 0.0000000000000000 ] - [ -0.0000391000000000, -0.0013925100000000, -0.0007091500000000 ] - [ -0.0000391000000000, -0.0013925100000000, 0.0007091500000000 ] - [ -0.0000206100000000, -0.0002189400000000, 0.0000000000000000 ] - [ -0.0046612800000000, -0.0006110800000000, 0.0000000000000000 ] - [ 0.0000962600000000, 0.0000246900000000, 0.0002418300000000 ] - [ 0.0000962600000000, 0.0000246900000000, -0.0002418300000000 ] - [ 0.0020826600000000, -0.0004190800000000, 0.0007606200000000 ] - [ 0.0020826600000000, -0.0004190800000000, -0.0007606200000000 ] - [ -0.0000828900000000, -0.0000281800000000, 0.0000000000000000 ] - [ 0.0007473800000000, 0.0090168200000000, 0.0000000000000000 ] - [ 0.0001368200000000, 0.0002053000000000, 0.0000406100000000 ] - [ 0.0001368200000000, 0.0002053000000000, -0.0000406100000000 ] - [ -0.0085940300000000, 0.0048432400000000, 0.0000000000000000 ] - [ 0.0002192600000000, 0.0001454200000000, 0.0002062100000000 ] - [ 0.0002192600000000, 0.0001454200000000, -0.0002062100000000 ]- atom: 52 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004286900000000, 0.0105840300000000, 0.0000000000000000 ] - [ 0.0001393300000000, 0.0001141100000000, -0.0002034400000000 ] - [ 0.0001393300000000, 0.0001141100000000, 0.0002034400000000 ] - [ 0.0004381200000000, -0.0035873300000000, -0.0010258300000000 ] - [ 0.0004381200000000, -0.0035873300000000, 0.0010258300000000 ] - [ 0.0000863900000000, -0.0000390800000000, 0.0000000000000000 ] - [ 0.0007511800000000, 0.0009965500000000, -0.0016297600000000 ] - [ 0.0007511800000000, 0.0009965500000000, 0.0016297600000000 ] - [ 0.0001475400000000, 0.0001774100000000, 0.0000000000000000 ] - [ -0.0000957700000000, -0.0025551100000000, 0.0000000000000000 ] - [ -0.0001766600000000, -0.0001387600000000, -0.0002334700000000 ] - [ -0.0001766600000000, -0.0001387600000000, 0.0002334700000000 ] - [ 0.0003452200000000, 0.0008693800000000, 0.0000000000000000 ] - [ -0.0001140300000000, 0.0002076300000000, 0.0000607100000000 ] - [ -0.0001140300000000, 0.0002076300000000, -0.0000607100000000 ] - [ 0.0004078900000000, -0.0006509700000000, -0.0007826700000000 ] - [ 0.0004078900000000, -0.0006509700000000, 0.0007826700000000 ] - [ -0.0000111000000000, -0.0001225100000000, 0.0000000000000000 ] - [ -0.0004374600000000, 0.0003038700000000, -0.0010488500000000 ] - [ -0.0004374600000000, 0.0003038700000000, 0.0010488500000000 ] - [ -0.0000331800000000, 0.0000981400000000, 0.0000000000000000 ] - [ -0.0003740200000000, -0.0012704800000000, 0.0000000000000000 ] - [ 0.0000453300000000, -0.0001793900000000, 0.0000899600000000 ] - [ 0.0000453300000000, -0.0001793900000000, -0.0000899600000000 ] - [ -0.0008482000000000, 0.0013726800000000, 0.0000000000000000 ] - [ 0.0000044700000000, 0.0001092100000000, -0.0000116800000000 ] - [ 0.0000044700000000, 0.0001092100000000, 0.0000116800000000 ] - [ -0.0006067600000000, -0.0011696300000000, -0.0011270400000000 ] - [ -0.0006067600000000, -0.0011696300000000, 0.0011270400000000 ] - [ -0.0000927900000000, -0.0002006200000000, 0.0000000000000000 ] - [ 0.0006727300000000, 0.0016257900000000, -0.0001557800000000 ] - [ 0.0006727300000000, 0.0016257900000000, 0.0001557800000000 ] - [ -0.0000579800000000, 0.0000673500000000, 0.0000000000000000 ] - [ -0.0037595700000000, -0.0025967300000000, 0.0000000000000000 ] - [ 0.0000525300000000, -0.0000137500000000, -0.0001476100000000 ] - [ 0.0000525300000000, -0.0000137500000000, 0.0001476100000000 ] - [ -0.0053475200000000, -0.1301526700000000, 0.0000000000000000 ] - [ -0.0002605500000000, -0.0000982000000000, -0.0006234700000000 ] - [ -0.0002605500000000, -0.0000982000000000, 0.0006234700000000 ] - [ -0.0014163900000000, 0.0009544800000000, -0.0006257600000000 ] - [ -0.0014163900000000, 0.0009544800000000, 0.0006257600000000 ] - [ 0.0002593200000000, 0.0003751800000000, 0.0000000000000000 ] - [ -0.0003083400000000, -0.0008774600000000, -0.0010158800000000 ] - [ -0.0003083400000000, -0.0008774600000000, 0.0010158800000000 ] - [ -0.0003272100000000, -0.0003802800000000, 0.0000000000000000 ] - [ -0.0033436700000000, 0.0019618700000000, 0.0000000000000000 ] - [ 0.0003600000000000, -0.0002033000000000, -0.0006093100000000 ] - [ 0.0003600000000000, -0.0002033000000000, 0.0006093100000000 ] - [ -0.0009894900000000, -0.0021466500000000, 0.0000000000000000 ] - [ -0.0002207300000000, -0.0001576600000000, -0.0002564800000000 ] - [ -0.0002207300000000, -0.0001576600000000, 0.0002564800000000 ] - [ 0.0067763900000000, 0.1515832000000000, 0.0000000000000000 ] - [ -0.0000562800000000, 0.0008223900000000, 0.0006460200000000 ] - [ -0.0000562800000000, 0.0008223900000000, -0.0006460200000000 ] - [ 0.0022366000000000, -0.0036401000000000, -0.0032660200000000 ] - [ 0.0022366000000000, -0.0036401000000000, 0.0032660200000000 ] - [ 0.0000859600000000, -0.0000318300000000, 0.0000000000000000 ] - [ -0.0085739100000000, -0.0031045600000000, 0.0000000000000000 ] - [ -0.0001274100000000, 0.0001367000000000, -0.0001570000000000 ] - [ -0.0001274100000000, 0.0001367000000000, 0.0001570000000000 ] - [ 0.0001156500000000, -0.0012403100000000, 0.0008060000000000 ] - [ 0.0001156500000000, -0.0012403100000000, -0.0008060000000000 ] - [ 0.0000423200000000, -0.0000368300000000, 0.0000000000000000 ] - [ 0.0014965300000000, -0.0003334200000000, -0.0010427000000000 ] - [ 0.0014965300000000, -0.0003334200000000, 0.0010427000000000 ] - [ 0.0001998600000000, -0.0001790600000000, 0.0000000000000000 ] - [ 0.0005914800000000, -0.0000468900000000, 0.0002811900000000 ] - [ 0.0005914800000000, -0.0000468900000000, -0.0002811900000000 ] - [ -0.0001379100000000, 0.0001498600000000, 0.0000000000000000 ] - [ -0.0000109500000000, 0.0012288200000000, 0.0006797700000000 ] - [ -0.0000109500000000, 0.0012288200000000, -0.0006797700000000 ] - [ -0.0000138500000000, 0.0000499200000000, 0.0000000000000000 ] - [ 0.0047753600000000, 0.0005852000000000, 0.0000000000000000 ] - [ 0.0000628000000000, -0.0000746200000000, -0.0002648400000000 ] - [ 0.0000628000000000, -0.0000746200000000, 0.0002648400000000 ] - [ -0.0022133900000000, 0.0003821500000000, -0.0007761200000000 ] - [ -0.0022133900000000, 0.0003821500000000, 0.0007761200000000 ] - [ -0.0000831100000000, -0.0000048100000000, 0.0000000000000000 ] - [ -0.0007288300000000, -0.0091517600000000, 0.0000000000000000 ] - [ -0.0000877500000000, -0.0003633500000000, -0.0000633300000000 ] - [ -0.0000877500000000, -0.0003633500000000, 0.0000633300000000 ] - [ 0.0087393800000000, -0.0045184100000000, 0.0000000000000000 ] - [ 0.0001279200000000, 0.0002020300000000, -0.0002279700000000 ] - [ 0.0001279200000000, 0.0002020300000000, 0.0002279700000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000145800000000, -0.0000705000000000, 0.0022711400000000 ] - [ -0.0000033200000000, 0.0001546000000000, -0.0005765800000000 ] - [ 0.0000604600000000, -0.0003104000000000, -0.0006737900000000 ] - [ -0.0011021200000000, 0.0037595000000000, 0.0168273100000000 ] - [ 0.0013585100000000, -0.0040057000000000, 0.0177829700000000 ] - [ 0.0000713200000000, 0.0000142700000000, -0.0006508300000000 ] - [ -0.0001005200000000, -0.0000435000000000, 0.0003611500000000 ] - [ 0.0002676400000000, 0.0002057500000000, 0.0003004000000000 ] - [ 0.0000948900000000, 0.0000941100000000, -0.0005365100000000 ] - [ -0.0001419700000000, 0.0001016700000000, 0.0040016300000000 ] - [ -0.0004217000000000, 0.0001263200000000, -0.0008248800000000 ] - [ 0.0002522700000000, 0.0000418800000000, -0.0008930700000000 ] - [ -0.0000708500000000, 0.0000137500000000, 0.0007425400000000 ] - [ -0.0001250700000000, -0.0000013200000000, -0.0003631900000000 ] - [ -0.0000328700000000, 0.0000578200000000, -0.0004609800000000 ] - [ 0.0011399500000000, 0.0011442700000000, -0.0003758800000000 ] - [ -0.0012157800000000, -0.0013126900000000, -0.0004694400000000 ] - [ -0.0000142200000000, -0.0000713100000000, -0.0005225100000000 ] - [ 0.0002044000000000, 0.0000786700000000, 0.0002518500000000 ] - [ -0.0001464600000000, 0.0000790800000000, 0.0001642000000000 ] - [ 0.0000137300000000, 0.0000711400000000, -0.0003931900000000 ] - [ 0.0000702400000000, -0.0000154200000000, 0.0009832500000000 ] - [ 0.0001039900000000, -0.0000889000000000, -0.0004281500000000 ] - [ 0.0000545500000000, 0.0000310900000000, -0.0005246700000000 ] - [ 0.0000923100000000, -0.0000921700000000, 0.0009539800000000 ] - [ 0.0001323200000000, 0.0000004700000000, -0.0004517600000000 ] - [ 0.0000350300000000, -0.0001664400000000, -0.0005235400000000 ] - [ -0.0018441800000000, 0.0016688200000000, -0.0007465500000000 ] - [ 0.0017007200000000, -0.0018468000000000, -0.0008125400000000 ] - [ -0.0000935100000000, -0.0000949100000000, -0.0005991500000000 ] - [ -0.0004125400000000, -0.0008309700000000, 0.0000982500000000 ] - [ 0.0002565300000000, 0.0007772100000000, 0.0000103000000000 ] - [ -0.0000708400000000, -0.0000131800000000, -0.0004415800000000 ] - [ 0.0000482200000000, 0.0000890600000000, 0.0036614700000000 ] - [ 0.0002758800000000, 0.0001519300000000, -0.0007807400000000 ] - [ -0.0003300000000000, 0.0000077500000000, -0.0008745000000000 ] - [ -0.0003311500000000, -0.0000471300000000, 0.0177837800000000 ] - [ -0.0002969700000000, -0.0004096300000000, 0.0003655800000000 ] - [ -0.0003938000000000, 0.0010917600000000, 0.0015613900000000 ] - [ 0.0009130600000000, -0.0002968300000000, -0.0000540500000000 ] - [ -0.0002200800000000, 0.0009934000000000, 0.0011404200000000 ] - [ 0.0003104100000000, 0.0003116600000000, -0.0010237600000000 ] - [ -0.0007482600000000, 0.0004967000000000, 0.0005109200000000 ] - [ 0.0000575800000000, -0.0011943300000000, 0.0017065000000000 ] - [ -0.0003090400000000, -0.0003088700000000, -0.0009997200000000 ] - [ 0.0003049000000000, -0.0003029900000000, -0.0025536800000000 ] - [ 0.0005342700000000, -0.0005022700000000, 0.0001455800000000 ] - [ 0.0001590700000000, -0.0001913700000000, 0.0013417100000000 ] - [ -0.0001837300000000, -0.0001358500000000, -0.0065612100000000 ] - [ -0.0001637900000000, 0.0000728200000000, 0.0000864800000000 ] - [ -0.0001881000000000, -0.0004194300000000, 0.0001090600000000 ] - [ -0.0001193600000000, 0.0007594000000000, -0.0512743300000000 ] - [ -0.0000373700000000, 0.0007430700000000, 0.0023523200000000 ] - [ -0.0000113100000000, -0.0005790000000000, 0.0023585500000000 ] - [ -0.0006986700000000, 0.0022266100000000, 0.0004645100000000 ] - [ 0.0008562200000000, -0.0021860800000000, 0.0004813400000000 ] - [ 0.0000858200000000, 0.0000166700000000, 0.0006262600000000 ] - [ -0.0001059000000000, -0.0000040200000000, -0.0058560300000000 ] - [ 0.0000691400000000, 0.0002119200000000, 0.0005294000000000 ] - [ -0.0002256700000000, -0.0001614100000000, 0.0005517800000000 ] - [ -0.0000413700000000, 0.0008905900000000, -0.0003139600000000 ] - [ 0.0000890800000000, -0.0007364200000000, -0.0002931300000000 ] - [ 0.0000174200000000, 0.0000852400000000, 0.0004618900000000 ] - [ -0.0015208000000000, 0.0006576100000000, 0.0004092300000000 ] - [ 0.0018819900000000, -0.0010146100000000, 0.0004266200000000 ] - [ 0.0001766600000000, -0.0001744300000000, 0.0003618200000000 ] - [ -0.0004844600000000, 0.0003688000000000, -0.0001537700000000 ] - [ 0.0001372100000000, -0.0000180900000000, -0.0001333300000000 ] - [ -0.0001737700000000, 0.0001758000000000, 0.0002555400000000 ] - [ 0.0000359300000000, -0.0007632200000000, -0.0002104400000000 ] - [ -0.0000843900000000, 0.0006068800000000, -0.0001903900000000 ] - [ -0.0000165200000000, -0.0000873000000000, 0.0005332100000000 ] - [ 0.0001021300000000, -0.0000155500000000, -0.0005378300000000 ] - [ -0.0001784600000000, -0.0000336400000000, 0.0003021300000000 ] - [ 0.0003367100000000, -0.0000154800000000, 0.0003291400000000 ] - [ 0.0031631500000000, 0.0003594100000000, 0.0004622900000000 ] - [ -0.0033394400000000, -0.0004121700000000, 0.0004820800000000 ] - [ -0.0000877800000000, -0.0000167300000000, 0.0006255300000000 ] - [ 0.0000164100000000, -0.0001037900000000, -0.0005498800000000 ] - [ -0.0000140900000000, -0.0000231800000000, 0.0003746400000000 ] - [ 0.0000632900000000, -0.0001350900000000, 0.0004015000000000 ] - [ 0.0001932700000000, 0.0001616800000000, -0.0029376200000000 ] - [ 0.0000721800000000, 0.0002816900000000, 0.0002976100000000 ] - [ 0.0002767400000000, 0.0000722200000000, 0.0003179000000000 ]