# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7c7ccf8-7c84-4418-83f6-7816a84f90ec/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 Al2Te5 / C2/m (12) / materials id 9254](https://mdr.nims.go.jp/datasets/a82e3a6a-37cc-4a63-9c0d-de59cb9156d2) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.734545260000000, -2.080299320000000, 0.122171875000000 ] # a - [ 6.734545260000000, 2.080299320000000, 0.122171875000000 ] # b - [ -5.859693590000000, 0.000000000000000, 7.655809150000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.373885440000000, 0.373885440000000, 0.099751570000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.626114560000000, 0.626114560000000, 0.900248430000000 ] mass: 26.981539 - symbol: Te # 3 coordinates: [ 0.595638260000000, 0.595638260000000, 0.381079400000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.404361740000000, 0.404361740000000, 0.618920600000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.180704600000000, 0.180704600000000, 0.111680350000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.819295400000000, 0.819295400000000, 0.888319650000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.073227299488746, -0.240350028091150, 0.056047574987840 ] # a* - [ 0.073227299488746, 0.240350028091150, 0.056047574987840 ] # b* - [ -0.002337131530957, 0.000000000000000, 0.128830944714585 ] # c*unit_cell: lattice: - [ 13.469090520000000, 0.000000000000000, 0.244343750000000 ] # a - [ 0.000000000000000, 4.160598640000000, 0.000000000000000 ] # b - [ -5.859693590000000, 0.000000000000000, 7.655809150000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.373885440000000, 0.000000000000000, 0.099751570000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.626114560000000, 0.000000000000000, 0.900248430000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.873885440000000, 0.500000000000000, 0.099751570000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.126114560000000, 0.500000000000000, 0.900248430000000 ] mass: 26.981539 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.595638260000000, 0.000000000000000, 0.381079400000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.404361740000000, 0.000000000000000, 0.618920600000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.680704600000000, 0.500000000000000, 0.111680350000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.319295400000000, 0.500000000000000, 0.888319650000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.095638260000000, 0.500000000000000, 0.381079400000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 11 coordinates: [ 0.904361740000000, 0.500000000000000, 0.618920600000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 13 coordinates: [ 0.180704600000000, 0.000000000000000, 0.111680350000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 14 coordinates: [ 0.819295400000000, 0.000000000000000, 0.888319650000000 ] mass: 127.600000 reduced_to: 9supercell: lattice: - [ 13.469090520000000, 0.000000000000000, 0.244343750000000 ] # a - [ 0.000000000000000, 16.642394560000000, 0.000000000000000 ] # b - [ -11.719387180000000, 0.000000000000000, 15.311618299999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.373885440000000, 0.000000000000000, 0.049875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.373885440000000, 0.250000000000000, 0.049875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.373885440000000, 0.500000000000000, 0.049875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.373885440000000, 0.750000000000000, 0.049875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.373885440000000, 0.000000000000000, 0.549875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.373885440000000, 0.250000000000000, 0.549875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.373885440000000, 0.500000000000000, 0.549875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.373885440000000, 0.750000000000000, 0.549875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.626114560000000, 0.000000000000000, 0.450124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.626114560000000, 0.250000000000000, 0.450124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.626114560000000, 0.500000000000000, 0.450124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.626114560000000, 0.750000000000000, 0.450124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.626114560000000, 0.000000000000000, 0.950124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.626114560000000, 0.250000000000000, 0.950124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.626114560000000, 0.500000000000000, 0.950124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.626114560000000, 0.750000000000000, 0.950124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.873885440000000, 0.125000000000000, 0.049875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.873885440000000, 0.375000000000000, 0.049875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.873885440000000, 0.625000000000000, 0.049875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.873885440000000, 0.875000000000000, 0.049875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.873885440000000, 0.125000000000000, 0.549875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.873885440000000, 0.375000000000000, 0.549875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.873885440000000, 0.625000000000000, 0.549875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.873885440000000, 0.875000000000000, 0.549875785000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.126114560000000, 0.125000000000000, 0.450124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.126114560000000, 0.375000000000000, 0.450124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.126114560000000, 0.625000000000000, 0.450124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.126114560000000, 0.875000000000000, 0.450124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.126114560000000, 0.125000000000000, 0.950124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.126114560000000, 0.375000000000000, 0.950124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.126114560000000, 0.625000000000000, 0.950124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.126114560000000, 0.875000000000000, 0.950124215000000 ] mass: 26.981539 reduced_to: 9 - symbol: Te # 33 coordinates: [ 0.595638260000000, 0.000000000000000, 0.190539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.595638260000000, 0.250000000000000, 0.190539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.595638260000000, 0.500000000000000, 0.190539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.595638260000000, 0.750000000000000, 0.190539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.595638260000000, 0.000000000000000, 0.690539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.595638260000000, 0.250000000000000, 0.690539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.595638260000000, 0.500000000000000, 0.690539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.595638260000000, 0.750000000000000, 0.690539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.404361740000000, 0.000000000000000, 0.309460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.404361740000000, 0.250000000000000, 0.309460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.404361740000000, 0.500000000000000, 0.309460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.404361740000000, 0.750000000000000, 0.309460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.404361740000000, 0.000000000000000, 0.809460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.404361740000000, 0.250000000000000, 0.809460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.404361740000000, 0.500000000000000, 0.809460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.404361740000000, 0.750000000000000, 0.809460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.500000000000000, 0.125000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.500000000000000, 0.375000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.500000000000000, 0.625000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.500000000000000, 0.875000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.500000000000000, 0.125000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.500000000000000, 0.375000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.500000000000000, 0.625000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.500000000000000, 0.875000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.680704600000000, 0.125000000000000, 0.055840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.680704600000000, 0.375000000000000, 0.055840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.680704600000000, 0.625000000000000, 0.055840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.680704600000000, 0.875000000000000, 0.055840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.680704600000000, 0.125000000000000, 0.555840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.680704600000000, 0.375000000000000, 0.555840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.680704600000000, 0.625000000000000, 0.555840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.680704600000000, 0.875000000000000, 0.555840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.319295400000000, 0.125000000000000, 0.444159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.319295400000000, 0.375000000000000, 0.444159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.319295400000000, 0.625000000000000, 0.444159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.319295400000000, 0.875000000000000, 0.444159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.319295400000000, 0.125000000000000, 0.944159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.319295400000000, 0.375000000000000, 0.944159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.319295400000000, 0.625000000000000, 0.944159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.319295400000000, 0.875000000000000, 0.944159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.095638260000000, 0.125000000000000, 0.190539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 74 coordinates: [ 0.095638260000000, 0.375000000000000, 0.190539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 75 coordinates: [ 0.095638260000000, 0.625000000000000, 0.190539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 76 coordinates: [ 0.095638260000000, 0.875000000000000, 0.190539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 77 coordinates: [ 0.095638260000000, 0.125000000000000, 0.690539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 78 coordinates: [ 0.095638260000000, 0.375000000000000, 0.690539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 79 coordinates: [ 0.095638260000000, 0.625000000000000, 0.690539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 80 coordinates: [ 0.095638260000000, 0.875000000000000, 0.690539700000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 81 coordinates: [ 0.904361740000000, 0.125000000000000, 0.309460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 82 coordinates: [ 0.904361740000000, 0.375000000000000, 0.309460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 83 coordinates: [ 0.904361740000000, 0.625000000000000, 0.309460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 84 coordinates: [ 0.904361740000000, 0.875000000000000, 0.309460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 85 coordinates: [ 0.904361740000000, 0.125000000000000, 0.809460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 86 coordinates: [ 0.904361740000000, 0.375000000000000, 0.809460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 87 coordinates: [ 0.904361740000000, 0.625000000000000, 0.809460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 88 coordinates: [ 0.904361740000000, 0.875000000000000, 0.809460300000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 90 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 92 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 94 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 96 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 97 coordinates: [ 0.180704600000000, 0.000000000000000, 0.055840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 98 coordinates: [ 0.180704600000000, 0.250000000000000, 0.055840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 99 coordinates: [ 0.180704600000000, 0.500000000000000, 0.055840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 100 coordinates: [ 0.180704600000000, 0.750000000000000, 0.055840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 101 coordinates: [ 0.180704600000000, 0.000000000000000, 0.555840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 102 coordinates: [ 0.180704600000000, 0.250000000000000, 0.555840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 103 coordinates: [ 0.180704600000000, 0.500000000000000, 0.555840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 104 coordinates: [ 0.180704600000000, 0.750000000000000, 0.555840175000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 105 coordinates: [ 0.819295400000000, 0.000000000000000, 0.444159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 106 coordinates: [ 0.819295400000000, 0.250000000000000, 0.444159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 107 coordinates: [ 0.819295400000000, 0.500000000000000, 0.444159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 108 coordinates: [ 0.819295400000000, 0.750000000000000, 0.444159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 109 coordinates: [ 0.819295400000000, 0.000000000000000, 0.944159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 110 coordinates: [ 0.819295400000000, 0.250000000000000, 0.944159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 111 coordinates: [ 0.819295400000000, 0.500000000000000, 0.944159825000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 112 coordinates: [ 0.819295400000000, 0.750000000000000, 0.944159825000000 ] mass: 127.600000 reduced_to: 65born_effective_charge:- # 1 (Al) - [ 1.151991740000000, -0.000000000000000, -0.095845190000000 ] - [ 0.000000000000000, 2.853624140000000, 0.000000000000000 ] - [ 0.916724750000000, 0.000000000000000, 2.926659870000000 ]- # 2 (Al) - [ 1.151991740000000, -0.000000000000000, -0.095845190000000 ] - [ 0.000000000000000, 2.853624140000000, 0.000000000000000 ] - [ 0.916724750000000, 0.000000000000000, 2.926659870000000 ]- # 3 (Te) - [ -0.892199550000000, 0.000000000000000, 0.720089110000000 ] - [ -0.000000000000000, -4.385188390000000, -0.000000000000000 ] - [ 0.373234570000000, -0.000000000000000, -1.376518080000000 ]- # 4 (Te) - [ -0.892199550000000, 0.000000000000000, 0.720089110000000 ] - [ -0.000000000000001, -4.385188390000000, -0.000000000000000 ] - [ 0.373234570000000, -0.000000000000000, -1.376518080000000 ]- # 5 (Te) - [ 1.739982040000000, -0.000000000000000, -1.468751810000000 ] - [ 0.000000000000001, 7.827265450000000, 0.000000000000000 ] - [ -2.140775260000000, 0.000000000000000, -0.933371740000000 ]- # 6 (Te) - [ -1.129783210000000, 0.000000000000000, 0.110131990000000 ] - [ -0.000000000000000, -2.382068470000000, -0.000000000000000 ] - [ -0.219571700000000, -0.000000000000000, -1.083455920000000 ]- # 7 (Te) - [ -1.129783210000000, 0.000000000000000, 0.110131990000000 ] - [ -0.000000000000000, -2.382068470000000, -0.000000000000000 ] - [ -0.219571700000000, -0.000000000000000, -1.083455920000000 ]dielectric_constant: - [ 11.120696760000000, 0.000000000000000, -1.818093300000000 ] - [ 0.000000000000000, 19.378808920000001, 0.000000000000000 ] - [ -1.818085820000000, 0.000000000000000, 10.662293450000000 ]displacements:- atom: 1 displacement: [ 0.0099983549134464, 0.0000000000000000, 0.0001813808831231 ] forces: - [ -0.0855266600000000, 0.0000000000000000, -0.0317096300000000 ] - [ -0.0088552000000000, 0.0009248900000000, -0.0082259100000000 ] - [ -0.0089061600000000, 0.0000000000000000, -0.0091445800000000 ] - [ -0.0088552000000000, -0.0009248900000000, -0.0082259100000000 ] - [ -0.0085347600000000, 0.0000000000000000, -0.0090678100000000 ] - [ -0.0085679300000000, -0.0000299000000000, -0.0090372200000000 ] - [ -0.0084326000000000, 0.0000000000000000, -0.0089314400000000 ] - [ -0.0085679300000000, 0.0000299000000000, -0.0090372200000000 ] - [ 0.0084500600000000, 0.0000000000000000, 0.0092612800000000 ] - [ 0.0089842900000000, -0.0000695200000000, 0.0098109300000000 ] - [ 0.0087951500000000, 0.0000000000000000, 0.0094905900000000 ] - [ 0.0089842900000000, 0.0000695200000000, 0.0098109300000000 ] - [ 0.0096636900000000, 0.0000000000000000, 0.0085828000000000 ] - [ 0.0085033000000000, 0.0001380000000000, 0.0089486300000000 ] - [ 0.0085445300000000, 0.0000000000000000, 0.0090574000000000 ] - [ 0.0085033000000000, -0.0001380000000000, 0.0089486300000000 ] - [ -0.0078408500000000, -0.0004886400000000, -0.0092622400000000 ] - [ -0.0085251200000000, -0.0000237700000000, -0.0091868800000000 ] - [ -0.0085251200000000, 0.0000237700000000, -0.0091868800000000 ] - [ -0.0078408500000000, 0.0004886400000000, -0.0092622400000000 ] - [ -0.0085372500000000, 0.0001567700000000, -0.0089873100000000 ] - [ -0.0084476100000000, 0.0000057700000000, -0.0090660800000000 ] - [ -0.0084476100000000, -0.0000057700000000, -0.0090660800000000 ] - [ -0.0085372500000000, -0.0001567700000000, -0.0089873100000000 ] - [ 0.0084749700000000, 0.0000286100000000, 0.0090746000000000 ] - [ 0.0083539800000000, -0.0000141100000000, 0.0089753000000000 ] - [ 0.0083539800000000, 0.0000141100000000, 0.0089753000000000 ] - [ 0.0084749700000000, -0.0000286100000000, 0.0090746000000000 ] - [ 0.0056781600000000, -0.0084102500000000, 0.0148537400000000 ] - [ 0.0083246500000000, -0.0001566800000000, 0.0096410900000000 ] - [ 0.0083246500000000, 0.0001566800000000, 0.0096410900000000 ] - [ 0.0056781600000000, 0.0084102500000000, 0.0148537400000000 ] - [ 0.0190554900000000, 0.0000000000000000, 0.0347784700000000 ] - [ -0.0040325300000000, 0.0001616600000000, 0.0052435200000000 ] - [ -0.0044649600000000, 0.0000000000000000, 0.0054785200000000 ] - [ -0.0040325300000000, -0.0001616600000000, 0.0052435200000000 ] - [ -0.0042715100000000, 0.0000000000000000, 0.0052274700000000 ] - [ -0.0043135800000000, -0.0000774400000000, 0.0051855900000000 ] - [ -0.0041024900000000, 0.0000000000000000, 0.0049829500000000 ] - [ -0.0043135800000000, 0.0000774400000000, 0.0051855900000000 ] - [ 0.0049589100000000, 0.0000000000000000, -0.0059229100000000 ] - [ 0.0056152200000000, -0.0017778800000000, -0.0059682900000000 ] - [ 0.0042451400000000, 0.0000000000000000, -0.0053796300000000 ] - [ 0.0056152200000000, 0.0017778800000000, -0.0059682900000000 ] - [ 0.0039089200000000, 0.0000000000000000, -0.0052609400000000 ] - [ 0.0044788500000000, 0.0001496700000000, -0.0053014500000000 ] - [ 0.0042540000000000, 0.0000000000000000, -0.0051661900000000 ] - [ 0.0044788500000000, -0.0001496700000000, -0.0053014500000000 ] - [ -0.0037254000000000, 0.0032343900000000, 0.0005819900000000 ] - [ 0.0005358100000000, 0.0005148300000000, -0.0002434600000000 ] - [ 0.0005358100000000, -0.0005148300000000, -0.0002434600000000 ] - [ -0.0037254000000000, -0.0032343900000000, 0.0005819900000000 ] - [ 0.0000836600000000, 0.0001569100000000, -0.0000103700000000 ] - [ -0.0001381000000000, -0.0002199900000000, 0.0000552700000000 ] - [ -0.0001381000000000, 0.0002199900000000, 0.0000552700000000 ] - [ 0.0000836600000000, -0.0001569100000000, -0.0000103700000000 ] - [ 0.0085685100000000, 0.0003600600000000, -0.0031052100000000 ] - [ 0.0085960900000000, -0.0000080400000000, -0.0032103800000000 ] - [ 0.0085960900000000, 0.0000080400000000, -0.0032103800000000 ] - [ 0.0085685100000000, -0.0003600600000000, -0.0031052100000000 ] - [ 0.0085975600000000, 0.0001381800000000, -0.0031986100000000 ] - [ 0.0084730400000000, -0.0000250500000000, -0.0033078200000000 ] - [ 0.0084730400000000, 0.0000250500000000, -0.0033078200000000 ] - [ 0.0085975600000000, -0.0001381800000000, -0.0031986100000000 ] - [ -0.0086401400000000, -0.0000301500000000, 0.0032367700000000 ] - [ -0.0085362200000000, -0.0000187200000000, 0.0032399500000000 ] - [ -0.0085362200000000, 0.0000187200000000, 0.0032399500000000 ] - [ -0.0086401400000000, 0.0000301500000000, 0.0032367700000000 ] - [ -0.0022987900000000, 0.0058353700000000, -0.0026921500000000 ] - [ -0.0084454500000000, -0.0002069000000000, 0.0030897700000000 ] - [ -0.0084454500000000, 0.0002069000000000, 0.0030897700000000 ] - [ -0.0022987900000000, -0.0058353700000000, -0.0026921500000000 ] - [ -0.0044158000000000, 0.0000278700000000, 0.0051449400000000 ] - [ -0.0042424900000000, -0.0000405700000000, 0.0051260700000000 ] - [ -0.0042424900000000, 0.0000405700000000, 0.0051260700000000 ] - [ -0.0044158000000000, -0.0000278700000000, 0.0051449400000000 ] - [ -0.0040535200000000, 0.0000391700000000, 0.0049349600000000 ] - [ -0.0040422200000000, 0.0002367700000000, 0.0050869500000000 ] - [ -0.0040422200000000, -0.0002367700000000, 0.0050869500000000 ] - [ -0.0040535200000000, -0.0000391700000000, 0.0049349600000000 ] - [ 0.0044529000000000, 0.0002366000000000, -0.0049494300000000 ] - [ 0.0040935400000000, 0.0004627700000000, -0.0049807600000000 ] - [ 0.0040935400000000, -0.0004627700000000, -0.0049807600000000 ] - [ 0.0044529000000000, -0.0002366000000000, -0.0049494300000000 ] - [ 0.0048869000000000, 0.0006423700000000, -0.0060434900000000 ] - [ 0.0042812800000000, -0.0000532600000000, -0.0051374900000000 ] - [ 0.0042812800000000, 0.0000532600000000, -0.0051374900000000 ] - [ 0.0048869000000000, -0.0006423700000000, -0.0060434900000000 ] - [ 0.0002176200000000, 0.0000000000000000, -0.0000494400000000 ] - [ 0.0004396200000000, -0.0007122200000000, -0.0002034700000000 ] - [ -0.0003275700000000, 0.0000000000000000, 0.0001800400000000 ] - [ 0.0004396200000000, 0.0007122200000000, -0.0002034700000000 ] - [ -0.0007125800000000, 0.0000000000000000, 0.0001206700000000 ] - [ -0.0002398300000000, -0.0004177200000000, 0.0000750900000000 ] - [ 0.0001386600000000, 0.0000000000000000, -0.0000763400000000 ] - [ -0.0002398300000000, 0.0004177200000000, 0.0000750900000000 ] - [ 0.0533606500000000, 0.0000000000000000, -0.0089084300000000 ] - [ 0.0094395700000000, 0.0006760400000000, -0.0040346500000000 ] - [ 0.0087323900000000, 0.0000000000000000, -0.0034157600000000 ] - [ 0.0094395700000000, -0.0006760400000000, -0.0040346500000000 ] - [ 0.0086327500000000, 0.0000000000000000, -0.0032764600000000 ] - [ 0.0086436600000000, 0.0000079700000000, -0.0032732500000000 ] - [ 0.0087669400000000, 0.0000000000000000, -0.0033062800000000 ] - [ 0.0086436600000000, -0.0000079700000000, -0.0032732500000000 ] - [ -0.0084897000000000, 0.0000000000000000, 0.0033677900000000 ] - [ -0.0086523500000000, 0.0000806700000000, 0.0032058700000000 ] - [ -0.0086770900000000, 0.0000000000000000, 0.0032441600000000 ] - [ -0.0086523500000000, -0.0000806700000000, 0.0032058700000000 ] - [ -0.0090488900000000, 0.0000000000000000, 0.0037126600000000 ] - [ -0.0087682000000000, -0.0000265900000000, 0.0033323700000000 ] - [ -0.0086039400000000, 0.0000000000000000, 0.0032960400000000 ] - [ -0.0087682000000000, 0.0000265900000000, 0.0033323700000000 ]- atom: 1 displacement: [ -0.0099983549134464, 0.0000000000000000, -0.0001813808831231 ] forces: - [ 0.0705028900000000, 0.0000000000000000, 0.0126398100000000 ] - [ -0.0082430500000000, -0.0009370800000000, -0.0101259300000000 ] - [ -0.0081995000000000, 0.0000000000000000, -0.0091975200000000 ] - [ -0.0082430500000000, 0.0009370800000000, -0.0101259300000000 ] - [ -0.0085719400000000, 0.0000000000000000, -0.0092671100000000 ] - [ -0.0085389100000000, 0.0000290000000000, -0.0092975600000000 ] - [ -0.0086730700000000, 0.0000000000000000, -0.0094024500000000 ] - [ -0.0085389100000000, -0.0000290000000000, -0.0092975600000000 ] - [ 0.0086614800000000, 0.0000000000000000, 0.0090747200000000 ] - [ 0.0081254400000000, 0.0000683800000000, 0.0085272700000000 ] - [ 0.0083128300000000, 0.0000000000000000, 0.0088457400000000 ] - [ 0.0081254400000000, -0.0000683800000000, 0.0085272700000000 ] - [ 0.0074589300000000, 0.0000000000000000, 0.0097433200000000 ] - [ 0.0086027500000000, -0.0001365600000000, 0.0093847400000000 ] - [ 0.0085621300000000, 0.0000000000000000, 0.0092775300000000 ] - [ 0.0086027500000000, 0.0001365600000000, 0.0093847400000000 ] - [ -0.0092575000000000, 0.0004816000000000, -0.0090750100000000 ] - [ -0.0085811500000000, 0.0000238400000000, -0.0091475100000000 ] - [ -0.0085811500000000, -0.0000238400000000, -0.0091475100000000 ] - [ -0.0092575000000000, -0.0004816000000000, -0.0090750100000000 ] - [ -0.0085691000000000, -0.0001595300000000, -0.0093489900000000 ] - [ -0.0086594300000000, -0.0000054200000000, -0.0092702900000000 ] - [ -0.0086594300000000, 0.0000054200000000, -0.0092702900000000 ] - [ -0.0085691000000000, 0.0001595300000000, -0.0093489900000000 ] - [ 0.0086316500000000, -0.0000283900000000, 0.0092589100000000 ] - [ 0.0087509500000000, 0.0000135100000000, 0.0093576300000000 ] - [ 0.0087509500000000, -0.0000135100000000, 0.0093576300000000 ] - [ 0.0086316500000000, 0.0000283900000000, 0.0092589100000000 ] - [ 0.0114540000000000, 0.0084493200000000, 0.0034633100000000 ] - [ 0.0087856300000000, 0.0001591800000000, 0.0086907100000000 ] - [ 0.0087856300000000, -0.0001591800000000, 0.0086907100000000 ] - [ 0.0114540000000000, -0.0084493200000000, 0.0034633100000000 ] - [ -0.0274396600000000, 0.0000000000000000, -0.0237730600000000 ] - [ -0.0044850200000000, -0.0001620400000000, 0.0051605000000000 ] - [ -0.0040511300000000, 0.0000000000000000, 0.0049243100000000 ] - [ -0.0044850200000000, 0.0001620400000000, 0.0051605000000000 ] - [ -0.0042425500000000, 0.0000000000000000, 0.0051728300000000 ] - [ -0.0041996700000000, 0.0000779200000000, 0.0052143600000000 ] - [ -0.0044103900000000, 0.0000000000000000, 0.0054158300000000 ] - [ -0.0041996700000000, -0.0000779200000000, 0.0052143600000000 ] - [ 0.0035520600000000, 0.0000000000000000, -0.0044811900000000 ] - [ 0.0029049600000000, 0.0017672600000000, -0.0044355300000000 ] - [ 0.0042669800000000, 0.0000000000000000, -0.0050205400000000 ] - [ 0.0029049600000000, -0.0017672600000000, -0.0044355300000000 ] - [ 0.0046003100000000, 0.0000000000000000, -0.0051404800000000 ] - [ 0.0040318600000000, -0.0001520600000000, -0.0050963200000000 ] - [ 0.0042607200000000, 0.0000000000000000, -0.0052341300000000 ] - [ 0.0040318600000000, 0.0001520600000000, -0.0050963200000000 ] - [ 0.0037093500000000, -0.0032154700000000, -0.0005862500000000 ] - [ -0.0005311100000000, -0.0005124200000000, 0.0002418200000000 ] - [ -0.0005311100000000, 0.0005124200000000, 0.0002418200000000 ] - [ 0.0037093500000000, 0.0032154700000000, -0.0005862500000000 ] - [ -0.0000850200000000, -0.0001574300000000, 0.0000115300000000 ] - [ 0.0001370700000000, 0.0002198600000000, -0.0000543600000000 ] - [ 0.0001370700000000, -0.0002198600000000, -0.0000543600000000 ] - [ -0.0000850200000000, 0.0001574300000000, 0.0000115300000000 ] - [ 0.0086139600000000, -0.0003562800000000, -0.0034126600000000 ] - [ 0.0085907300000000, 0.0000077700000000, -0.0033105900000000 ] - [ 0.0085907300000000, -0.0000077700000000, -0.0033105900000000 ] - [ 0.0086139600000000, 0.0003562800000000, -0.0034126600000000 ] - [ 0.0085876100000000, -0.0001377700000000, -0.0033232200000000 ] - [ 0.0087134700000000, 0.0000256000000000, -0.0032134800000000 ] - [ 0.0087134700000000, -0.0000256000000000, -0.0032134800000000 ] - [ 0.0085876100000000, 0.0001377700000000, -0.0033232200000000 ] - [ -0.0085465800000000, 0.0000300300000000, 0.0032847900000000 ] - [ -0.0086500800000000, 0.0000185100000000, 0.0032811000000000 ] - [ -0.0086500800000000, -0.0000185100000000, 0.0032811000000000 ] - [ -0.0085465800000000, -0.0000300300000000, 0.0032847900000000 ] - [ -0.0149602300000000, -0.0058849400000000, 0.0092739000000000 ] - [ -0.0087434600000000, 0.0002112300000000, 0.0034354200000000 ] - [ -0.0087434600000000, -0.0002112300000000, 0.0034354200000000 ] - [ -0.0149602300000000, 0.0058849400000000, 0.0092739000000000 ] - [ -0.0040974200000000, -0.0000276700000000, 0.0052543600000000 ] - [ -0.0042707700000000, 0.0000412900000000, 0.0052730200000000 ] - [ -0.0042707700000000, -0.0000412900000000, 0.0052730200000000 ] - [ -0.0040974200000000, 0.0000276700000000, 0.0052543600000000 ] - [ -0.0044631600000000, -0.0000390900000000, 0.0054677600000000 ] - [ -0.0044737600000000, -0.0002381600000000, 0.0053136800000000 ] - [ -0.0044737600000000, 0.0002381600000000, 0.0053136800000000 ] - [ -0.0044631600000000, 0.0000390900000000, 0.0054677600000000 ] - [ 0.0040604000000000, -0.0002375900000000, -0.0054522100000000 ] - [ 0.0044203100000000, -0.0004589300000000, -0.0054179600000000 ] - [ 0.0044203100000000, 0.0004589300000000, -0.0054179600000000 ] - [ 0.0040604000000000, 0.0002375900000000, -0.0054522100000000 ] - [ 0.0036231800000000, -0.0006496200000000, -0.0043490600000000 ] - [ 0.0042320300000000, 0.0000537000000000, -0.0052630600000000 ] - [ 0.0042320300000000, -0.0000537000000000, -0.0052630600000000 ] - [ 0.0036231800000000, 0.0006496200000000, -0.0043490600000000 ] - [ -0.0002192000000000, 0.0000000000000000, 0.0000506800000000 ] - [ -0.0004388300000000, 0.0007058100000000, 0.0002041800000000 ] - [ 0.0003254700000000, 0.0000000000000000, -0.0001789300000000 ] - [ -0.0004388300000000, -0.0007058100000000, 0.0002041800000000 ] - [ 0.0007200100000000, 0.0000000000000000, -0.0001239900000000 ] - [ 0.0002444300000000, 0.0004187200000000, -0.0000727100000000 ] - [ -0.0001396700000000, 0.0000000000000000, 0.0000768800000000 ] - [ 0.0002444300000000, -0.0004187200000000, -0.0000727100000000 ] - [ -0.0382713100000000, 0.0000000000000000, 0.0024527800000000 ] - [ 0.0077439800000000, -0.0006860000000000, -0.0024825100000000 ] - [ 0.0084522000000000, 0.0000000000000000, -0.0031034900000000 ] - [ 0.0077439800000000, 0.0006860000000000, -0.0024825100000000 ] - [ 0.0085543300000000, 0.0000000000000000, -0.0032444900000000 ] - [ 0.0085436100000000, -0.0000073500000000, -0.0032473100000000 ] - [ 0.0084207500000000, 0.0000000000000000, -0.0032149500000000 ] - [ 0.0085436100000000, 0.0000073500000000, -0.0032473100000000 ] - [ -0.0086987600000000, 0.0000000000000000, 0.0031516000000000 ] - [ -0.0085356000000000, -0.0000801700000000, 0.0033149800000000 ] - [ -0.0085108900000000, 0.0000000000000000, 0.0032772800000000 ] - [ -0.0085356000000000, 0.0000801700000000, 0.0033149800000000 ] - [ -0.0081546800000000, 0.0000000000000000, 0.0028125100000000 ] - [ -0.0084201400000000, 0.0000270400000000, 0.0031892900000000 ] - [ -0.0085830700000000, 0.0000000000000000, 0.0032251000000000 ] - [ -0.0084201400000000, -0.0000270400000000, 0.0031892900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0088083700000000, -0.0582559300000000, -0.0082569500000000 ] - [ -0.0095348600000000, 0.0057045900000000, -0.0063874900000000 ] - [ -0.0085516300000000, 0.0009551800000000, -0.0091753400000000 ] - [ -0.0075712200000000, 0.0056760400000000, -0.0119709200000000 ] - [ -0.0085520300000000, 0.0000588400000000, -0.0091693700000000 ] - [ -0.0085225500000000, -0.0000186200000000, -0.0091796700000000 ] - [ -0.0085517600000000, -0.0000382100000000, -0.0091683800000000 ] - [ -0.0085816700000000, -0.0000187800000000, -0.0091590400000000 ] - [ 0.0085528400000000, -0.0004401400000000, 0.0091744700000000 ] - [ 0.0084777800000000, 0.0001138700000000, 0.0094791900000000 ] - [ 0.0085526800000000, 0.0002392100000000, 0.0091704600000000 ] - [ 0.0086267700000000, 0.0001105500000000, 0.0088637800000000 ] - [ 0.0085517900000000, -0.0007170600000000, 0.0091696400000000 ] - [ 0.0086895200000000, 0.0002273900000000, 0.0091425000000000 ] - [ 0.0085522200000000, 0.0001918100000000, 0.0091692600000000 ] - [ 0.0084141400000000, 0.0002276600000000, 0.0091960300000000 ] - [ -0.0080652900000000, -0.0001821400000000, -0.0092136900000000 ] - [ -0.0085294600000000, 0.0001398700000000, -0.0091085300000000 ] - [ -0.0085749200000000, 0.0001398700000000, -0.0092318000000000 ] - [ -0.0090373300000000, -0.0001804700000000, -0.0091275700000000 ] - [ -0.0087074200000000, -0.0002606000000000, -0.0093456700000000 ] - [ -0.0085559300000000, 0.0002542300000000, -0.0092831900000000 ] - [ -0.0085491600000000, 0.0002534400000000, -0.0090541000000000 ] - [ -0.0083976500000000, -0.0002617300000000, -0.0089917500000000 ] - [ 0.0085817200000000, 0.0000450600000000, 0.0091175500000000 ] - [ 0.0085388300000000, -0.0000123200000000, 0.0091505900000000 ] - [ 0.0085655900000000, -0.0000127100000000, 0.0091895800000000 ] - [ 0.0085229000000000, 0.0000448900000000, 0.0092223100000000 ] - [ 0.0001190000000000, -0.0001221800000000, 0.0084628000000000 ] - [ 0.0084022800000000, 0.0008418900000000, 0.0088564800000000 ] - [ 0.0087065200000000, 0.0008397700000000, 0.0094827700000000 ] - [ 0.0169549800000000, -0.0001096200000000, 0.0098800400000000 ] - [ -0.0043161700000000, 0.0007605100000000, 0.0050823400000000 ] - [ -0.0037493900000000, -0.0005044800000000, 0.0041662200000000 ] - [ -0.0042572100000000, -0.0002130800000000, 0.0052027300000000 ] - [ -0.0047605000000000, -0.0005010100000000, 0.0062366000000000 ] - [ -0.0042564300000000, 0.0002557500000000, 0.0052014000000000 ] - [ -0.0041059200000000, 0.0001417600000000, 0.0051021500000000 ] - [ -0.0042552900000000, -0.0009265400000000, 0.0051999300000000 ] - [ -0.0044072500000000, 0.0001435900000000, 0.0053010500000000 ] - [ 0.0042550800000000, 0.0003437900000000, -0.0052058800000000 ] - [ 0.0038347800000000, 0.0002467700000000, -0.0052210600000000 ] - [ 0.0042576000000000, -0.0005675400000000, -0.0052024900000000 ] - [ 0.0046714900000000, 0.0002391200000000, -0.0051810400000000 ] - [ 0.0042545800000000, 0.0000761600000000, -0.0052008300000000 ] - [ 0.0041597800000000, -0.0001059500000000, -0.0050958200000000 ] - [ 0.0042570300000000, 0.0000062900000000, -0.0052017000000000 ] - [ 0.0043520000000000, -0.0001041300000000, -0.0053059200000000 ] - [ -0.0000803300000000, -0.0004122600000000, 0.0002473500000000 ] - [ -0.0005816800000000, 0.0006914100000000, -0.0001558100000000 ] - [ 0.0005791900000000, 0.0006887500000000, 0.0001564800000000 ] - [ 0.0000970700000000, -0.0003922600000000, -0.0002811800000000 ] - [ -0.0000938200000000, -0.0006916400000000, 0.0000441000000000 ] - [ 0.0007115400000000, 0.0009335200000000, -0.0003042400000000 ] - [ -0.0007135000000000, 0.0009354500000000, 0.0003051800000000 ] - [ 0.0000937700000000, -0.0006950600000000, -0.0000446000000000 ] - [ 0.0085335000000000, 0.0001656300000000, -0.0030611900000000 ] - [ 0.0085729900000000, -0.0001049500000000, -0.0032412900000000 ] - [ 0.0086019200000000, -0.0001046700000000, -0.0032766300000000 ] - [ 0.0086389100000000, 0.0001664700000000, -0.0034566900000000 ] - [ 0.0086295300000000, 0.0002468900000000, -0.0030893200000000 ] - [ 0.0085714600000000, -0.0002076000000000, -0.0033236600000000 ] - [ 0.0086027300000000, -0.0002061200000000, -0.0031942100000000 ] - [ 0.0085439500000000, 0.0002489800000000, -0.0034287200000000 ] - [ -0.0085679800000000, 0.0000317600000000, 0.0032699800000000 ] - [ -0.0086422200000000, -0.0000149700000000, 0.0032656500000000 ] - [ -0.0085324600000000, -0.0000147300000000, 0.0032516000000000 ] - [ -0.0086061800000000, 0.0000319400000000, 0.0032472900000000 ] - [ 0.0005800500000000, 0.0227545600000000, -0.0156813100000000 ] - [ -0.0083973800000000, -0.0012037900000000, 0.0029388000000000 ] - [ -0.0087797100000000, -0.0012111700000000, 0.0035848100000000 ] - [ -0.0175085900000000, 0.0220004600000000, 0.0214665300000000 ] - [ -0.0045010300000000, 0.0001356700000000, 0.0052297300000000 ] - [ -0.0041640900000000, -0.0000110800000000, 0.0050858900000000 ] - [ -0.0043490000000000, -0.0000107000000000, 0.0053169200000000 ] - [ -0.0040105300000000, 0.0001364400000000, 0.0051721300000000 ] - [ -0.0036411000000000, 0.0000766800000000, 0.0048313400000000 ] - [ -0.0041370600000000, -0.0001601100000000, 0.0051406400000000 ] - [ -0.0043769000000000, -0.0001594500000000, 0.0052619800000000 ] - [ -0.0048711600000000, 0.0000743000000000, 0.0055764700000000 ] - [ 0.0042443700000000, 0.0000656700000000, -0.0051336500000000 ] - [ 0.0041204400000000, 0.0000396600000000, -0.0050928100000000 ] - [ 0.0043923700000000, 0.0000382400000000, -0.0053099300000000 ] - [ 0.0042680400000000, 0.0000668300000000, -0.0052710600000000 ] - [ 0.0047981300000000, 0.0002711900000000, -0.0046385000000000 ] - [ 0.0042147300000000, -0.0002405400000000, -0.0050313300000000 ] - [ 0.0042985200000000, -0.0002399800000000, -0.0053718400000000 ] - [ 0.0037176700000000, 0.0002693300000000, -0.0057656800000000 ] - [ -0.0000001600000000, -0.0000433600000000, 0.0000002400000000 ] - [ 0.0000628300000000, -0.0003307600000000, 0.0000303200000000 ] - [ -0.0000004400000000, 0.0003439400000000, 0.0000001600000000 ] - [ -0.0000613500000000, -0.0003291200000000, -0.0000300100000000 ] - [ 0.0000007100000000, -0.0014164700000000, 0.0000008900000000 ] - [ 0.0001510600000000, 0.0003804800000000, 0.0002912400000000 ] - [ -0.0000002600000000, 0.0004961500000000, -0.0000008900000000 ] - [ -0.0001529100000000, 0.0003776700000000, -0.0002989100000000 ] - [ 0.0086760100000000, 0.0042521400000000, -0.0032696100000000 ] - [ 0.0098537600000000, -0.0010158700000000, -0.0035950500000000 ] - [ 0.0085862400000000, -0.0004315300000000, -0.0032585900000000 ] - [ 0.0073244900000000, -0.0010126400000000, -0.0029240100000000 ] - [ 0.0085871700000000, -0.0000109800000000, -0.0032586400000000 ] - [ 0.0085937000000000, 0.0000275900000000, -0.0032374000000000 ] - [ 0.0085870500000000, -0.0000150400000000, -0.0032587600000000 ] - [ 0.0085805400000000, 0.0000276500000000, -0.0032797100000000 ] - [ -0.0085866900000000, 0.0004471600000000, 0.0032572300000000 ] - [ -0.0084364900000000, -0.0001487800000000, 0.0032892200000000 ] - [ -0.0085873700000000, -0.0001881300000000, 0.0032585300000000 ] - [ -0.0087368000000000, -0.0001468600000000, 0.0032268600000000 ] - [ -0.0085887800000000, 0.0002669800000000, 0.0032598200000000 ] - [ -0.0086564100000000, -0.0000683300000000, 0.0032466200000000 ] - [ -0.0085874300000000, -0.0001064800000000, 0.0032587200000000 ] - [ -0.0085171200000000, -0.0000687900000000, 0.0032708000000000 ]- atom: 1 displacement: [ -0.0060779375141407, 0.0000000000000000, 0.0079409492867163 ] forces: - [ 0.0224922800000000, 0.0000000000000000, -0.0656757900000000 ] - [ -0.0075209600000000, -0.0028160100000000, -0.0141430900000000 ] - [ -0.0082883100000000, 0.0000000000000000, -0.0107805700000000 ] - [ -0.0075209600000000, 0.0028160100000000, -0.0141430900000000 ] - [ -0.0084902400000000, 0.0000000000000000, -0.0089032000000000 ] - [ -0.0084461300000000, 0.0000262600000000, -0.0088928300000000 ] - [ -0.0084424700000000, 0.0000000000000000, -0.0089587800000000 ] - [ -0.0084461300000000, -0.0000262600000000, -0.0088928300000000 ] - [ 0.0086767000000000, 0.0000000000000000, 0.0100389800000000 ] - [ 0.0087912000000000, 0.0002907800000000, 0.0097648000000000 ] - [ 0.0086634000000000, 0.0000000000000000, 0.0091614300000000 ] - [ 0.0087912000000000, -0.0002907800000000, 0.0097648000000000 ] - [ 0.0074230200000000, 0.0000000000000000, 0.0093789500000000 ] - [ 0.0084098200000000, -0.0001049300000000, 0.0091621400000000 ] - [ 0.0084722000000000, 0.0000000000000000, 0.0091126900000000 ] - [ 0.0084098200000000, 0.0001049300000000, 0.0091621400000000 ] - [ -0.0090576400000000, 0.0003274200000000, -0.0091064400000000 ] - [ -0.0085843500000000, -0.0000351900000000, -0.0092583000000000 ] - [ -0.0085843500000000, 0.0000351900000000, -0.0092583000000000 ] - [ -0.0090576400000000, -0.0003274200000000, -0.0091064400000000 ] - [ -0.0084254400000000, 0.0000458800000000, -0.0088191400000000 ] - [ -0.0085404200000000, 0.0000892700000000, -0.0089756700000000 ] - [ -0.0085404200000000, -0.0000892700000000, -0.0089756700000000 ] - [ -0.0084254400000000, -0.0000458800000000, -0.0088191400000000 ] - [ 0.0085253300000000, -0.0000594200000000, 0.0093010600000000 ] - [ 0.0085221700000000, -0.0000073500000000, 0.0091507000000000 ] - [ 0.0085221700000000, 0.0000073500000000, 0.0091507000000000 ] - [ 0.0085253300000000, 0.0000594200000000, 0.0093010600000000 ] - [ 0.0148973100000000, 0.0045415700000000, 0.0063518300000000 ] - [ 0.0090712600000000, -0.0001550000000000, 0.0092050100000000 ] - [ 0.0090712600000000, 0.0001550000000000, 0.0092050100000000 ] - [ 0.0148973100000000, -0.0045415700000000, 0.0063518300000000 ] - [ 0.0089355700000000, 0.0000000000000000, 0.0244223300000000 ] - [ -0.0043035700000000, 0.0002119500000000, 0.0057778000000000 ] - [ -0.0044880100000000, 0.0000000000000000, 0.0055813900000000 ] - [ -0.0043035700000000, -0.0002119500000000, 0.0057778000000000 ] - [ -0.0041910100000000, 0.0000000000000000, 0.0049892800000000 ] - [ -0.0040997300000000, 0.0001991200000000, 0.0049591100000000 ] - [ -0.0041294100000000, 0.0000000000000000, 0.0050479000000000 ] - [ -0.0040997300000000, -0.0001991200000000, 0.0049591100000000 ] - [ 0.0033518100000000, 0.0000000000000000, -0.0049775400000000 ] - [ 0.0044743800000000, -0.0008199900000000, -0.0057733900000000 ] - [ 0.0041396000000000, 0.0000000000000000, -0.0053124600000000 ] - [ 0.0044743800000000, 0.0008199900000000, -0.0057733900000000 ] - [ 0.0046276900000000, 0.0000000000000000, -0.0050889000000000 ] - [ 0.0041321000000000, -0.0001040400000000, -0.0050436500000000 ] - [ 0.0042894300000000, 0.0000000000000000, -0.0051510500000000 ] - [ 0.0041321000000000, 0.0001040400000000, -0.0050436500000000 ] - [ -0.0015858300000000, 0.0029644300000000, 0.0009066000000000 ] - [ 0.0004565900000000, 0.0005566000000000, 0.0002107600000000 ] - [ 0.0004565900000000, -0.0005566000000000, 0.0002107600000000 ] - [ -0.0015858300000000, -0.0029644300000000, 0.0009066000000000 ] - [ -0.0003695700000000, -0.0003171200000000, 0.0000801000000000 ] - [ -0.0001182300000000, -0.0001184900000000, 0.0000003300000000 ] - [ -0.0001182300000000, 0.0001184900000000, 0.0000003300000000 ] - [ -0.0003695700000000, 0.0003171200000000, 0.0000801000000000 ] - [ 0.0089066800000000, -0.0001230900000000, -0.0035780900000000 ] - [ 0.0086247000000000, -0.0000032800000000, -0.0032505700000000 ] - [ 0.0086247000000000, 0.0000032800000000, -0.0032505700000000 ] - [ 0.0089066800000000, 0.0001230900000000, -0.0035780900000000 ] - [ 0.0085125500000000, -0.0001784000000000, -0.0034787900000000 ] - [ 0.0085349200000000, -0.0001561600000000, -0.0034044800000000 ] - [ 0.0085349200000000, 0.0001561600000000, -0.0034044800000000 ] - [ 0.0085125500000000, 0.0001784000000000, -0.0034787900000000 ] - [ -0.0086817200000000, -0.0000209100000000, 0.0031857900000000 ] - [ -0.0085829100000000, -0.0000044900000000, 0.0031983800000000 ] - [ -0.0085829100000000, 0.0000044900000000, 0.0031983800000000 ] - [ -0.0086817200000000, 0.0000209100000000, 0.0031857900000000 ] - [ -0.0182375000000000, -0.0164280600000000, 0.0236796500000000 ] - [ -0.0088675700000000, 0.0012294000000000, 0.0041591200000000 ] - [ -0.0088675700000000, -0.0012294000000000, 0.0041591200000000 ] - [ -0.0182375000000000, 0.0164280600000000, 0.0236796500000000 ] - [ -0.0043553000000000, 0.0000245500000000, 0.0053835200000000 ] - [ -0.0044055800000000, -0.0000255700000000, 0.0053408700000000 ] - [ -0.0044055800000000, 0.0000255700000000, 0.0053408700000000 ] - [ -0.0043553000000000, -0.0000245500000000, 0.0053835200000000 ] - [ -0.0044134500000000, -0.0000260200000000, 0.0053424700000000 ] - [ -0.0043918500000000, -0.0001370400000000, 0.0051279200000000 ] - [ -0.0043918500000000, 0.0001370400000000, 0.0051279200000000 ] - [ -0.0044134500000000, 0.0000260200000000, 0.0053424700000000 ] - [ 0.0042211000000000, 0.0000671100000000, -0.0051450100000000 ] - [ 0.0042993600000000, -0.0001413500000000, -0.0052153500000000 ] - [ 0.0042993600000000, 0.0001413500000000, -0.0052153500000000 ] - [ 0.0042211000000000, -0.0000671100000000, -0.0051450100000000 ] - [ 0.0034989400000000, -0.0005077800000000, -0.0047977000000000 ] - [ 0.0042060400000000, 0.0000469400000000, -0.0052876500000000 ] - [ 0.0042060400000000, -0.0000469400000000, -0.0052876500000000 ] - [ 0.0034989400000000, 0.0005077800000000, -0.0047977000000000 ] - [ 0.0002467100000000, 0.0000000000000000, -0.0001034000000000 ] - [ 0.0000181400000000, 0.0004281100000000, -0.0000760000000000 ] - [ 0.0001947600000000, 0.0000000000000000, -0.0000177900000000 ] - [ 0.0000181400000000, -0.0004281100000000, -0.0000760000000000 ] - [ 0.0001555200000000, 0.0000000000000000, -0.0003627400000000 ] - [ 0.0000054200000000, 0.0000432100000000, -0.0000711300000000 ] - [ -0.0002546500000000, 0.0000000000000000, -0.0001919900000000 ] - [ 0.0000054200000000, -0.0000432100000000, -0.0000711300000000 ] - [ -0.0224645400000000, 0.0000000000000000, 0.0017079200000000 ] - [ 0.0071527200000000, 0.0002366000000000, -0.0025394700000000 ] - [ 0.0082692500000000, 0.0000000000000000, -0.0030938400000000 ] - [ 0.0071527200000000, -0.0002366000000000, -0.0025394700000000 ] - [ 0.0085839300000000, 0.0000000000000000, -0.0033044100000000 ] - [ 0.0086038800000000, -0.0000620200000000, -0.0033268000000000 ] - [ 0.0086532300000000, 0.0000000000000000, -0.0033164300000000 ] - [ 0.0086038800000000, 0.0000620200000000, -0.0033268000000000 ] - [ -0.0085496200000000, 0.0000000000000000, 0.0032593700000000 ] - [ -0.0086050100000000, -0.0001075600000000, 0.0031128500000000 ] - [ -0.0086326200000000, 0.0000000000000000, 0.0031865100000000 ] - [ -0.0086050100000000, 0.0001075600000000, 0.0031128500000000 ] - [ -0.0080532700000000, 0.0000000000000000, 0.0030390900000000 ] - [ -0.0085649300000000, -0.0000167800000000, 0.0032821600000000 ] - [ -0.0086047600000000, 0.0000000000000000, 0.0033141700000000 ] - [ -0.0085649300000000, 0.0000167800000000, 0.0032821600000000 ]- atom: 1 displacement: [ 0.0060779375141407, 0.0000000000000000, -0.0079409492867163 ] forces: - [ -0.0391869400000000, 0.0000000000000000, 0.0480491800000000 ] - [ -0.0095824100000000, 0.0028113000000000, -0.0041977700000000 ] - [ -0.0088183700000000, 0.0000000000000000, -0.0075582600000000 ] - [ -0.0095824100000000, -0.0028113000000000, -0.0041977700000000 ] - [ -0.0086162600000000, 0.0000000000000000, -0.0094307600000000 ] - [ -0.0086605500000000, -0.0000260100000000, -0.0094414200000000 ] - [ -0.0086628300000000, 0.0000000000000000, -0.0093731700000000 ] - [ -0.0086605500000000, 0.0000260100000000, -0.0094414200000000 ] - [ 0.0084315300000000, 0.0000000000000000, 0.0083046900000000 ] - [ 0.0083153400000000, -0.0002885500000000, 0.0085740400000000 ] - [ 0.0084441700000000, 0.0000000000000000, 0.0091740400000000 ] - [ 0.0083153400000000, 0.0002885500000000, 0.0085740400000000 ] - [ 0.0096926200000000, 0.0000000000000000, 0.0089534200000000 ] - [ 0.0086955300000000, 0.0001050600000000, 0.0091709500000000 ] - [ 0.0086344300000000, 0.0000000000000000, 0.0092213600000000 ] - [ 0.0086955300000000, -0.0001050600000000, 0.0091709500000000 ] - [ -0.0080455600000000, -0.0003317400000000, -0.0092295200000000 ] - [ -0.0085222800000000, 0.0000351300000000, -0.0090763900000000 ] - [ -0.0085222800000000, -0.0000351300000000, -0.0090763900000000 ] - [ -0.0080455600000000, 0.0003317400000000, -0.0092295200000000 ] - [ -0.0086807400000000, -0.0000467700000000, -0.0095131600000000 ] - [ -0.0085669500000000, -0.0000882500000000, -0.0093577500000000 ] - [ -0.0085669500000000, 0.0000882500000000, -0.0093577500000000 ] - [ -0.0086807400000000, 0.0000467700000000, -0.0095131600000000 ] - [ 0.0085813500000000, 0.0000595700000000, 0.0090331100000000 ] - [ 0.0085839700000000, 0.0000074000000000, 0.0091833100000000 ] - [ 0.0085839700000000, -0.0000074000000000, 0.0091833100000000 ] - [ 0.0085813500000000, -0.0000595700000000, 0.0090331100000000 ] - [ 0.0022373000000000, -0.0045662900000000, 0.0120064800000000 ] - [ 0.0080376200000000, 0.0001574900000000, 0.0091275800000000 ] - [ 0.0080376200000000, -0.0001574900000000, 0.0091275800000000 ] - [ 0.0022373000000000, 0.0045662900000000, 0.0120064800000000 ] - [ -0.0172299700000000, 0.0000000000000000, -0.0140037700000000 ] - [ -0.0042096800000000, -0.0002141300000000, 0.0046196200000000 ] - [ -0.0040268000000000, 0.0000000000000000, 0.0048191500000000 ] - [ -0.0042096800000000, 0.0002141300000000, 0.0046196200000000 ] - [ -0.0043234900000000, 0.0000000000000000, 0.0054094400000000 ] - [ -0.0044154100000000, -0.0002001500000000, 0.0054401000000000 ] - [ -0.0043825400000000, 0.0000000000000000, 0.0053474100000000 ] - [ -0.0044154100000000, 0.0002001500000000, 0.0054401000000000 ] - [ 0.0051535900000000, 0.0000000000000000, -0.0054203100000000 ] - [ 0.0040336300000000, 0.0008243400000000, -0.0046244300000000 ] - [ 0.0043765000000000, 0.0000000000000000, -0.0050875600000000 ] - [ 0.0040336300000000, -0.0008243400000000, -0.0046244300000000 ] - [ 0.0038825300000000, 0.0000000000000000, -0.0053107600000000 ] - [ 0.0043838100000000, 0.0001038500000000, -0.0053553300000000 ] - [ 0.0042263600000000, 0.0000000000000000, -0.0052481900000000 ] - [ 0.0043838100000000, -0.0001038500000000, -0.0053553300000000 ] - [ 0.0015929900000000, -0.0029787500000000, -0.0009216200000000 ] - [ -0.0004582000000000, -0.0005542000000000, -0.0002114900000000 ] - [ -0.0004582000000000, 0.0005542000000000, -0.0002114900000000 ] - [ 0.0015929900000000, 0.0029787500000000, -0.0009216200000000 ] - [ 0.0003694300000000, 0.0003208800000000, -0.0000793300000000 ] - [ 0.0001151000000000, 0.0001147500000000, 0.0000014500000000 ] - [ 0.0001151000000000, -0.0001147500000000, 0.0000014500000000 ] - [ 0.0003694300000000, -0.0003208800000000, -0.0000793300000000 ] - [ 0.0082772000000000, 0.0001230600000000, -0.0029416900000000 ] - [ 0.0085625800000000, 0.0000033000000000, -0.0032708100000000 ] - [ 0.0085625800000000, -0.0000033000000000, -0.0032708100000000 ] - [ 0.0082772000000000, -0.0001230600000000, -0.0029416900000000 ] - [ 0.0086742000000000, 0.0001771600000000, -0.0030439100000000 ] - [ 0.0086523700000000, 0.0001547100000000, -0.0031179500000000 ] - [ 0.0086523700000000, -0.0001547100000000, -0.0031179500000000 ] - [ 0.0086742000000000, -0.0001771600000000, -0.0030439100000000 ] - [ -0.0085056500000000, 0.0000208100000000, 0.0033358300000000 ] - [ -0.0086048000000000, 0.0000040900000000, 0.0033229700000000 ] - [ -0.0086048000000000, -0.0000040900000000, 0.0033229700000000 ] - [ -0.0085056500000000, -0.0000208100000000, 0.0033358300000000 ] - [ 0.0010837100000000, 0.0169665500000000, -0.0174582300000000 ] - [ -0.0083202700000000, -0.0012300000000000, 0.0023655700000000 ] - [ -0.0083202700000000, 0.0012300000000000, 0.0023655700000000 ] - [ 0.0010837100000000, -0.0169665500000000, -0.0174582300000000 ] - [ -0.0041607100000000, -0.0000237700000000, 0.0050161100000000 ] - [ -0.0041087500000000, 0.0000251700000000, 0.0050575500000000 ] - [ -0.0041087500000000, -0.0000251700000000, 0.0050575500000000 ] - [ -0.0041607100000000, 0.0000237700000000, 0.0050161100000000 ] - [ -0.0041045600000000, 0.0000275000000000, 0.0050598300000000 ] - [ -0.0041243600000000, 0.0001360100000000, 0.0052705400000000 ] - [ -0.0041243600000000, -0.0001360100000000, 0.0052705400000000 ] - [ -0.0041045600000000, -0.0000275000000000, 0.0050598300000000 ] - [ 0.0042929200000000, -0.0000678100000000, -0.0052554800000000 ] - [ 0.0042154700000000, 0.0001447600000000, -0.0051830100000000 ] - [ 0.0042154700000000, -0.0001447600000000, -0.0051830100000000 ] - [ 0.0042929200000000, 0.0000678100000000, -0.0052554800000000 ] - [ 0.0050158400000000, 0.0005062500000000, -0.0055999500000000 ] - [ 0.0043086300000000, -0.0000465500000000, -0.0051107500000000 ] - [ 0.0043086300000000, 0.0000465500000000, -0.0051107500000000 ] - [ 0.0050158400000000, -0.0005062500000000, -0.0055999500000000 ] - [ -0.0002465700000000, 0.0000000000000000, 0.0001038400000000 ] - [ -0.0000155100000000, -0.0004341300000000, 0.0000757300000000 ] - [ -0.0001973600000000, 0.0000000000000000, 0.0000186000000000 ] - [ -0.0000155100000000, 0.0004341300000000, 0.0000757300000000 ] - [ -0.0001512600000000, 0.0000000000000000, 0.0003598500000000 ] - [ -0.0000044700000000, -0.0000435500000000, 0.0000674500000000 ] - [ 0.0002539900000000, 0.0000000000000000, 0.0001907800000000 ] - [ -0.0000044700000000, 0.0000435500000000, 0.0000674500000000 ] - [ 0.0388952300000000, 0.0000000000000000, -0.0083717000000000 ] - [ 0.0100399200000000, -0.0002427900000000, -0.0039835900000000 ] - [ 0.0089164900000000, 0.0000000000000000, -0.0034262700000000 ] - [ 0.0100399200000000, 0.0002427900000000, -0.0039835900000000 ] - [ 0.0086036700000000, 0.0000000000000000, -0.0032170600000000 ] - [ 0.0085839800000000, 0.0000622600000000, -0.0031946700000000 ] - [ 0.0085344400000000, 0.0000000000000000, -0.0032056200000000 ] - [ 0.0085839800000000, -0.0000622600000000, -0.0031946700000000 ] - [ -0.0086376500000000, 0.0000000000000000, 0.0032598200000000 ] - [ -0.0085817300000000, 0.0001059300000000, 0.0034068600000000 ] - [ -0.0085557200000000, 0.0000000000000000, 0.0033347000000000 ] - [ -0.0085817300000000, -0.0001059300000000, 0.0034068600000000 ] - [ -0.0091405200000000, 0.0000000000000000, 0.0034857500000000 ] - [ -0.0086231900000000, 0.0000172800000000, 0.0032399800000000 ] - [ -0.0085835800000000, 0.0000000000000000, 0.0032077800000000 ] - [ -0.0086231900000000, -0.0000172800000000, 0.0032399800000000 ]- atom: 33 displacement: [ 0.0099983549134464, 0.0000000000000000, 0.0001813808831231 ] forces: - [ 0.0145192700000000, 0.0000000000000000, 0.0251281400000000 ] - [ -0.0083302900000000, -0.0004820500000000, -0.0090411500000000 ] - [ -0.0087488200000000, 0.0000000000000000, -0.0095972700000000 ] - [ -0.0083302900000000, 0.0004820500000000, -0.0090411500000000 ] - [ -0.0085692800000000, 0.0000000000000000, -0.0091009300000000 ] - [ -0.0086130700000000, -0.0001502300000000, -0.0090202000000000 ] - [ -0.0084085500000000, 0.0000000000000000, -0.0089006500000000 ] - [ -0.0086130700000000, 0.0001502300000000, -0.0090202000000000 ] - [ 0.0092566700000000, 0.0000000000000000, 0.0085787400000000 ] - [ 0.0098703900000000, -0.0004174400000000, 0.0104423400000000 ] - [ 0.0085437600000000, 0.0000000000000000, 0.0090070900000000 ] - [ 0.0098703900000000, 0.0004174400000000, 0.0104423400000000 ] - [ 0.0082033200000000, 0.0000000000000000, 0.0093716700000000 ] - [ 0.0087781100000000, -0.0000955000000000, 0.0091820300000000 ] - [ 0.0085510800000000, 0.0000000000000000, 0.0092059300000000 ] - [ 0.0087781100000000, 0.0000955000000000, 0.0091820300000000 ] - [ -0.0087109600000000, 0.0002454700000000, -0.0094079900000000 ] - [ -0.0085367300000000, -0.0000913900000000, -0.0093398800000000 ] - [ -0.0085367300000000, 0.0000913900000000, -0.0093398800000000 ] - [ -0.0087109600000000, -0.0002454700000000, -0.0094079900000000 ] - [ -0.0083529700000000, -0.0006124800000000, -0.0092049500000000 ] - [ -0.0083400900000000, -0.0001181500000000, -0.0091731200000000 ] - [ -0.0083400900000000, 0.0001181500000000, -0.0091731200000000 ] - [ -0.0083529700000000, 0.0006124800000000, -0.0092049500000000 ] - [ 0.0087552600000000, -0.0000099500000000, 0.0092763500000000 ] - [ 0.0083955700000000, -0.0001349700000000, 0.0090988400000000 ] - [ 0.0083955700000000, 0.0001349700000000, 0.0090988400000000 ] - [ 0.0087552600000000, 0.0000099500000000, 0.0092763500000000 ] - [ 0.0091735500000000, 0.0005462400000000, 0.0087024700000000 ] - [ 0.0085800400000000, -0.0000380800000000, 0.0091208400000000 ] - [ 0.0085800400000000, 0.0000380800000000, 0.0091208400000000 ] - [ 0.0091735500000000, -0.0005462400000000, 0.0087024700000000 ] - [ -0.0651231700000000, 0.0000000000000000, -0.0165610800000000 ] - [ -0.0063106700000000, -0.0001438900000000, 0.0060589200000000 ] - [ -0.0050818600000000, 0.0000000000000000, 0.0058747400000000 ] - [ -0.0063106700000000, 0.0001438900000000, 0.0060589200000000 ] - [ -0.0042623500000000, 0.0000000000000000, 0.0051746400000000 ] - [ -0.0042375800000000, 0.0000568200000000, 0.0051876600000000 ] - [ -0.0042287900000000, 0.0000000000000000, 0.0051144400000000 ] - [ -0.0042375800000000, -0.0000568200000000, 0.0051876600000000 ] - [ 0.0058630100000000, 0.0000000000000000, -0.0061500000000000 ] - [ 0.0061214300000000, -0.0027922500000000, -0.0087280100000000 ] - [ 0.0033046400000000, 0.0000000000000000, -0.0046798400000000 ] - [ 0.0061214300000000, 0.0027922500000000, -0.0087280100000000 ] - [ 0.0043690400000000, 0.0000000000000000, -0.0052124800000000 ] - [ 0.0042097600000000, 0.0000328100000000, -0.0052877000000000 ] - [ 0.0042565300000000, 0.0000000000000000, -0.0051856000000000 ] - [ 0.0042097600000000, -0.0000328100000000, -0.0052877000000000 ] - [ 0.0150206100000000, -0.0098499600000000, -0.0032670700000000 ] - [ 0.0018903000000000, 0.0003539000000000, -0.0009888300000000 ] - [ 0.0018903000000000, -0.0003539000000000, -0.0009888300000000 ] - [ 0.0150206100000000, 0.0098499600000000, -0.0032670700000000 ] - [ -0.0000609100000000, -0.0000393600000000, -0.0000198800000000 ] - [ -0.0000883200000000, -0.0001142500000000, 0.0000048800000000 ] - [ -0.0000883200000000, 0.0001142500000000, 0.0000048800000000 ] - [ -0.0000609100000000, 0.0000393600000000, -0.0000198800000000 ] - [ 0.0086903800000000, 0.0003220800000000, -0.0034047200000000 ] - [ 0.0086041700000000, 0.0000152100000000, -0.0032727300000000 ] - [ 0.0086041700000000, -0.0000152100000000, -0.0032727300000000 ] - [ 0.0086903800000000, -0.0003220800000000, -0.0034047200000000 ] - [ 0.0084639700000000, 0.0001840000000000, -0.0033809900000000 ] - [ 0.0083550200000000, -0.0001432000000000, -0.0034817200000000 ] - [ 0.0083550200000000, 0.0001432000000000, -0.0034817200000000 ] - [ 0.0084639700000000, -0.0001840000000000, -0.0033809900000000 ] - [ -0.0085010600000000, -0.0000905700000000, 0.0033459100000000 ] - [ -0.0085254300000000, -0.0000597800000000, 0.0031596100000000 ] - [ -0.0085254300000000, 0.0000597800000000, 0.0031596100000000 ] - [ -0.0085010600000000, 0.0000905700000000, 0.0033459100000000 ] - [ -0.0095558000000000, 0.0005324600000000, 0.0028703700000000 ] - [ -0.0086391300000000, 0.0001443800000000, 0.0032416300000000 ] - [ -0.0086391300000000, -0.0001443800000000, 0.0032416300000000 ] - [ -0.0095558000000000, -0.0005324600000000, 0.0028703700000000 ] - [ -0.0043620200000000, -0.0000588200000000, 0.0052326800000000 ] - [ -0.0042180400000000, 0.0001580900000000, 0.0051639900000000 ] - [ -0.0042180400000000, -0.0001580900000000, 0.0051639900000000 ] - [ -0.0043620200000000, 0.0000588200000000, 0.0052326800000000 ] - [ -0.0043661900000000, 0.0001321200000000, 0.0053646400000000 ] - [ -0.0042543000000000, -0.0000392100000000, 0.0052127500000000 ] - [ -0.0042543000000000, 0.0000392100000000, 0.0052127500000000 ] - [ -0.0043661900000000, -0.0001321200000000, 0.0053646400000000 ] - [ 0.0045247300000000, 0.0005450800000000, -0.0050704600000000 ] - [ 0.0043127200000000, -0.0000338700000000, -0.0052082400000000 ] - [ 0.0043127200000000, 0.0000338700000000, -0.0052082400000000 ] - [ 0.0045247300000000, -0.0005450800000000, -0.0050704600000000 ] - [ 0.0042120000000000, -0.0000105300000000, -0.0051545000000000 ] - [ 0.0042303700000000, -0.0000051900000000, -0.0051702500000000 ] - [ 0.0042303700000000, 0.0000051900000000, -0.0051702500000000 ] - [ 0.0042120000000000, 0.0000105300000000, -0.0051545000000000 ] - [ -0.0000331600000000, 0.0000000000000000, 0.0000912000000000 ] - [ 0.0000761300000000, -0.0000484300000000, 0.0002252900000000 ] - [ 0.0000259800000000, 0.0000000000000000, 0.0001237600000000 ] - [ 0.0000761300000000, 0.0000484300000000, 0.0002252900000000 ] - [ 0.0000820800000000, 0.0000000000000000, -0.0001120200000000 ] - [ 0.0000550100000000, -0.0000188500000000, -0.0000427200000000 ] - [ -0.0001551900000000, 0.0000000000000000, -0.0000955200000000 ] - [ 0.0000550100000000, 0.0000188500000000, -0.0000427200000000 ] - [ 0.0096933000000000, 0.0000000000000000, -0.0020266900000000 ] - [ 0.0084582300000000, 0.0000275500000000, -0.0032623800000000 ] - [ 0.0086100700000000, 0.0000000000000000, -0.0032155600000000 ] - [ 0.0084582300000000, -0.0000275500000000, -0.0032623800000000 ] - [ 0.0085811300000000, 0.0000000000000000, -0.0032828400000000 ] - [ 0.0085881500000000, 0.0001138400000000, -0.0031704100000000 ] - [ 0.0088120000000000, 0.0000000000000000, -0.0033450800000000 ] - [ 0.0085881500000000, -0.0001138400000000, -0.0031704100000000 ] - [ -0.0090470800000000, 0.0000000000000000, 0.0035903200000000 ] - [ -0.0089008600000000, 0.0001665300000000, 0.0031854100000000 ] - [ -0.0085949300000000, 0.0000000000000000, 0.0032998400000000 ] - [ -0.0089008600000000, -0.0001665300000000, 0.0031854100000000 ] - [ -0.0083223900000000, 0.0000000000000000, 0.0033242800000000 ] - [ -0.0082304800000000, 0.0003192400000000, 0.0031564900000000 ] - [ -0.0085583200000000, 0.0000000000000000, 0.0033104200000000 ] - [ -0.0082304800000000, -0.0003192400000000, 0.0031564900000000 ]- atom: 33 displacement: [ -0.0099983549134464, 0.0000000000000000, -0.0001813808831231 ] forces: - [ -0.0317810400000000, 0.0000000000000000, -0.0441372400000000 ] - [ -0.0087786500000000, 0.0004915700000000, -0.0092939300000000 ] - [ -0.0083591400000000, 0.0000000000000000, -0.0087375300000000 ] - [ -0.0087786500000000, -0.0004915700000000, -0.0092939300000000 ] - [ -0.0085373500000000, 0.0000000000000000, -0.0092357500000000 ] - [ -0.0084939600000000, 0.0001478300000000, -0.0093159000000000 ] - [ -0.0086974800000000, 0.0000000000000000, -0.0094342600000000 ] - [ -0.0084939600000000, -0.0001478300000000, -0.0093159000000000 ] - [ 0.0078536800000000, 0.0000000000000000, 0.0097652500000000 ] - [ 0.0072342600000000, 0.0004196600000000, 0.0078963200000000 ] - [ 0.0085633700000000, 0.0000000000000000, 0.0093280700000000 ] - [ 0.0072342600000000, -0.0004196600000000, 0.0078963200000000 ] - [ 0.0089052800000000, 0.0000000000000000, 0.0089664000000000 ] - [ 0.0083343800000000, 0.0000921300000000, 0.0091536900000000 ] - [ 0.0085557600000000, 0.0000000000000000, 0.0091299800000000 ] - [ 0.0083343800000000, -0.0000921300000000, 0.0091536900000000 ] - [ -0.0083977500000000, -0.0002439000000000, -0.0089332500000000 ] - [ -0.0085686500000000, 0.0000890000000000, -0.0089969700000000 ] - [ -0.0085686500000000, -0.0000890000000000, -0.0089969700000000 ] - [ -0.0083977500000000, 0.0002439000000000, -0.0089332500000000 ] - [ -0.0087542000000000, 0.0006045700000000, -0.0091296700000000 ] - [ -0.0087669600000000, 0.0001189900000000, -0.0091614600000000 ] - [ -0.0087669600000000, -0.0001189900000000, -0.0091614600000000 ] - [ -0.0087542000000000, -0.0006045700000000, -0.0091296700000000 ] - [ 0.0083569600000000, 0.0000108600000000, 0.0090601900000000 ] - [ 0.0087107300000000, 0.0001335600000000, 0.0092368400000000 ] - [ 0.0087107300000000, -0.0001335600000000, 0.0092368400000000 ] - [ 0.0083569600000000, -0.0000108600000000, 0.0090601900000000 ] - [ 0.0079223600000000, -0.0005544600000000, 0.0096382300000000 ] - [ 0.0085261600000000, 0.0000393400000000, 0.0092140200000000 ] - [ 0.0085261600000000, -0.0000393400000000, 0.0092140200000000 ] - [ 0.0079223600000000, 0.0005544600000000, 0.0096382300000000 ] - [ 0.0573324600000000, 0.0000000000000000, 0.0273072400000000 ] - [ -0.0021967900000000, 0.0001446600000000, 0.0043389900000000 ] - [ -0.0034310600000000, 0.0000000000000000, 0.0045250200000000 ] - [ -0.0021967900000000, -0.0001446600000000, 0.0043389900000000 ] - [ -0.0042524200000000, 0.0000000000000000, 0.0052253800000000 ] - [ -0.0042773000000000, -0.0000563300000000, 0.0052124200000000 ] - [ -0.0042858400000000, 0.0000000000000000, 0.0052860000000000 ] - [ -0.0042773000000000, 0.0000563300000000, 0.0052124200000000 ] - [ 0.0025901600000000, 0.0000000000000000, -0.0042286900000000 ] - [ 0.0023814000000000, 0.0028037000000000, -0.0016519100000000 ] - [ 0.0052082300000000, 0.0000000000000000, -0.0057189200000000 ] - [ 0.0023814000000000, -0.0028037000000000, -0.0016519100000000 ] - [ 0.0041457200000000, 0.0000000000000000, -0.0051881200000000 ] - [ 0.0043041800000000, -0.0000318500000000, -0.0051137800000000 ] - [ 0.0042576600000000, 0.0000000000000000, -0.0052142100000000 ] - [ 0.0043041800000000, 0.0000318500000000, -0.0051137800000000 ] - [ -0.0152883700000000, 0.0102020700000000, 0.0033957100000000 ] - [ -0.0018863200000000, -0.0003521100000000, 0.0009852300000000 ] - [ -0.0018863200000000, 0.0003521100000000, 0.0009852300000000 ] - [ -0.0152883700000000, -0.0102020700000000, 0.0033957100000000 ] - [ 0.0000607200000000, 0.0000395500000000, 0.0000192800000000 ] - [ 0.0000882200000000, 0.0001136800000000, -0.0000050800000000 ] - [ 0.0000882200000000, -0.0001136800000000, -0.0000050800000000 ] - [ 0.0000607200000000, -0.0000395500000000, 0.0000192800000000 ] - [ 0.0085019500000000, -0.0003134100000000, -0.0031221500000000 ] - [ 0.0085823200000000, -0.0000143400000000, -0.0032488000000000 ] - [ 0.0085823200000000, 0.0000143400000000, -0.0032488000000000 ] - [ 0.0085019500000000, 0.0003134100000000, -0.0031221500000000 ] - [ 0.0087208300000000, -0.0001825300000000, -0.0031404100000000 ] - [ 0.0088322700000000, 0.0001429900000000, -0.0030394700000000 ] - [ 0.0088322700000000, -0.0001429900000000, -0.0030394700000000 ] - [ 0.0087208300000000, 0.0001825300000000, -0.0031404100000000 ] - [ -0.0086811800000000, 0.0000917000000000, 0.0031778500000000 ] - [ -0.0086612500000000, 0.0000583500000000, 0.0033606200000000 ] - [ -0.0086612500000000, -0.0000583500000000, 0.0033606200000000 ] - [ -0.0086811800000000, -0.0000917000000000, 0.0031778500000000 ] - [ -0.0076173300000000, -0.0005383300000000, 0.0036623200000000 ] - [ -0.0085468000000000, -0.0001463500000000, 0.0032794400000000 ] - [ -0.0085468000000000, 0.0001463500000000, 0.0032794400000000 ] - [ -0.0076173300000000, 0.0005383300000000, 0.0036623200000000 ] - [ -0.0041526900000000, 0.0000579200000000, 0.0051680600000000 ] - [ -0.0042938600000000, -0.0001558000000000, 0.0052340800000000 ] - [ -0.0042938600000000, 0.0001558000000000, 0.0052340800000000 ] - [ -0.0041526900000000, -0.0000579200000000, 0.0051680600000000 ] - [ -0.0041470200000000, -0.0001311900000000, 0.0050351300000000 ] - [ -0.0042586600000000, 0.0000386500000000, 0.0051860500000000 ] - [ -0.0042586600000000, -0.0000386500000000, 0.0051860500000000 ] - [ -0.0041470200000000, 0.0001311900000000, 0.0050351300000000 ] - [ 0.0039919700000000, -0.0005341600000000, -0.0053259000000000 ] - [ 0.0042018800000000, 0.0000339700000000, -0.0051918100000000 ] - [ 0.0042018800000000, -0.0000339700000000, -0.0051918100000000 ] - [ 0.0039919700000000, 0.0005341600000000, -0.0053259000000000 ] - [ 0.0043028000000000, 0.0000111900000000, -0.0052455400000000 ] - [ 0.0042831000000000, 0.0000046100000000, -0.0052281100000000 ] - [ 0.0042831000000000, -0.0000046100000000, -0.0052281100000000 ] - [ 0.0043028000000000, -0.0000111900000000, -0.0052455400000000 ] - [ 0.0000369500000000, 0.0000000000000000, -0.0000893500000000 ] - [ -0.0000743600000000, 0.0000454800000000, -0.0002197800000000 ] - [ -0.0000247700000000, 0.0000000000000000, -0.0001233000000000 ] - [ -0.0000743600000000, -0.0000454800000000, -0.0002197800000000 ] - [ -0.0000818900000000, 0.0000000000000000, 0.0001117100000000 ] - [ -0.0000538600000000, 0.0000175300000000, 0.0000454400000000 ] - [ 0.0001545000000000, 0.0000000000000000, 0.0000952900000000 ] - [ -0.0000538600000000, -0.0000175300000000, 0.0000454400000000 ] - [ 0.0074460700000000, 0.0000000000000000, -0.0045237800000000 ] - [ 0.0087304300000000, -0.0000293700000000, -0.0032583300000000 ] - [ 0.0085765900000000, 0.0000000000000000, -0.0033053300000000 ] - [ 0.0087304300000000, 0.0000293700000000, -0.0032583300000000 ] - [ 0.0086055000000000, 0.0000000000000000, -0.0032381300000000 ] - [ 0.0085982700000000, -0.0001111500000000, -0.0033491000000000 ] - [ 0.0083755200000000, 0.0000000000000000, -0.0031773500000000 ] - [ 0.0085982700000000, 0.0001111500000000, -0.0033491000000000 ] - [ -0.0081406200000000, 0.0000000000000000, 0.0029274000000000 ] - [ -0.0082855000000000, -0.0001662600000000, 0.0033354600000000 ] - [ -0.0085914800000000, 0.0000000000000000, 0.0032212400000000 ] - [ -0.0082855000000000, 0.0001662600000000, 0.0033354600000000 ] - [ -0.0088662800000000, 0.0000000000000000, 0.0031984000000000 ] - [ -0.0089485900000000, -0.0003117800000000, 0.0033627700000000 ] - [ -0.0086283500000000, 0.0000000000000000, 0.0032110200000000 ] - [ -0.0089485900000000, 0.0003117800000000, 0.0033627700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0084980700000000, 0.0007607300000000, -0.0090694200000000 ] - [ -0.0087108800000000, -0.0005018200000000, -0.0095562200000000 ] - [ -0.0085533100000000, -0.0002133700000000, -0.0091653700000000 ] - [ -0.0084013200000000, -0.0005043500000000, -0.0087822700000000 ] - [ -0.0085535000000000, 0.0002557500000000, -0.0091672200000000 ] - [ -0.0084723100000000, 0.0001426000000000, -0.0093570900000000 ] - [ -0.0085539300000000, -0.0009266600000000, -0.0091673600000000 ] - [ -0.0086342200000000, 0.0001420200000000, -0.0089780700000000 ] - [ 0.0085571700000000, 0.0003437900000000, 0.0091711600000000 ] - [ 0.0068186300000000, 0.0002434200000000, 0.0068035600000000 ] - [ 0.0085524600000000, -0.0005673000000000, 0.0091665200000000 ] - [ 0.0102786700000000, 0.0002413000000000, 0.0115227200000000 ] - [ 0.0085544700000000, 0.0000755600000000, 0.0091659800000000 ] - [ 0.0087055800000000, -0.0001051300000000, 0.0091511800000000 ] - [ 0.0085533600000000, 0.0000067400000000, 0.0091668700000000 ] - [ 0.0084028100000000, -0.0001061200000000, 0.0091812600000000 ] - [ -0.0085800600000000, 0.0001356100000000, -0.0092196800000000 ] - [ -0.0085136100000000, -0.0000107300000000, -0.0091048200000000 ] - [ -0.0085933600000000, -0.0000108700000000, -0.0092296800000000 ] - [ -0.0085262700000000, 0.0001354700000000, -0.0091174900000000 ] - [ -0.0085931200000000, 0.0000721200000000, -0.0091640800000000 ] - [ -0.0087912500000000, -0.0001592300000000, -0.0091770900000000 ] - [ -0.0083169200000000, -0.0001599100000000, -0.0091576400000000 ] - [ -0.0085142500000000, 0.0000794100000000, -0.0091713100000000 ] - [ 0.0087865000000000, 0.0000667900000000, 0.0094316300000000 ] - [ 0.0090111900000000, 0.0000392300000000, 0.0093376500000000 ] - [ 0.0080960200000000, 0.0000386600000000, 0.0089975400000000 ] - [ 0.0083214100000000, 0.0000663200000000, 0.0089052200000000 ] - [ 0.0092034400000000, 0.0002726200000000, 0.0090236900000000 ] - [ 0.0084992100000000, -0.0002397600000000, 0.0091844000000000 ] - [ 0.0086066000000000, -0.0002403600000000, 0.0091492500000000 ] - [ 0.0079063500000000, 0.0002679500000000, 0.0093078900000000 ] - [ -0.0039672800000000, -0.0360429500000000, 0.0049596600000000 ] - [ -0.0041305100000000, 0.0017378200000000, 0.0054906200000000 ] - [ -0.0042591700000000, 0.0009031400000000, 0.0051995500000000 ] - [ -0.0044087900000000, 0.0017004300000000, 0.0049234300000000 ] - [ -0.0042583200000000, -0.0000710600000000, 0.0051994700000000 ] - [ -0.0043160800000000, -0.0000180700000000, 0.0052648500000000 ] - [ -0.0042583100000000, 0.0002220000000000, 0.0051993400000000 ] - [ -0.0042004900000000, -0.0000176800000000, 0.0051340700000000 ] - [ 0.0042691200000000, -0.0015972300000000, -0.0052037200000000 ] - [ 0.0013698800000000, 0.0068104200000000, -0.0014664700000000 ] - [ 0.0042506600000000, 0.0021042600000000, -0.0051964300000000 ] - [ 0.0071016400000000, 0.0067433100000000, -0.0089017200000000 ] - [ 0.0042579900000000, -0.0000037800000000, -0.0051988700000000 ] - [ 0.0042909300000000, 0.0000295200000000, -0.0052431000000000 ] - [ 0.0042580900000000, 0.0000170800000000, -0.0051993900000000 ] - [ 0.0042244000000000, 0.0000303900000000, -0.0051551200000000 ] - [ -0.0068371100000000, 0.0084301500000000, 0.0016530400000000 ] - [ -0.0017454000000000, -0.0032528000000000, 0.0006079500000000 ] - [ 0.0017453800000000, -0.0032443500000000, -0.0006084600000000 ] - [ 0.0065301000000000, 0.0081753900000000, -0.0015329900000000 ] - [ 0.0000446600000000, 0.0001498400000000, -0.0000054600000000 ] - [ -0.0000831000000000, -0.0001884600000000, 0.0000123800000000 ] - [ 0.0000837100000000, -0.0001887700000000, -0.0000119700000000 ] - [ -0.0000439200000000, 0.0001496500000000, 0.0000054500000000 ] - [ 0.0092614200000000, 0.0005382900000000, -0.0037763400000000 ] - [ 0.0085132100000000, 0.0000503800000000, -0.0032912200000000 ] - [ 0.0086751500000000, 0.0000504700000000, -0.0032314000000000 ] - [ 0.0079455700000000, 0.0005332200000000, -0.0027585200000000 ] - [ 0.0086933000000000, -0.0002555800000000, -0.0031204200000000 ] - [ 0.0089202400000000, 0.0004715200000000, -0.0030220500000000 ] - [ 0.0082694100000000, 0.0004709900000000, -0.0034996600000000 ] - [ 0.0084940600000000, -0.0002553700000000, -0.0034028200000000 ] - [ -0.0085262400000000, 0.0000462500000000, 0.0031958400000000 ] - [ -0.0091043200000000, 0.0003639900000000, 0.0034593200000000 ] - [ -0.0080803100000000, 0.0003650600000000, 0.0030600900000000 ] - [ -0.0086621200000000, 0.0000456000000000, 0.0033264800000000 ] - [ -0.0097675900000000, 0.0009595800000000, 0.0015998300000000 ] - [ -0.0085120400000000, 0.0001523200000000, 0.0033572900000000 ] - [ -0.0086756800000000, 0.0001550400000000, 0.0031659400000000 ] - [ -0.0074226700000000, 0.0009514700000000, 0.0049067700000000 ] - [ -0.0041994200000000, 0.0000915700000000, 0.0052277600000000 ] - [ -0.0044172500000000, -0.0001009700000000, 0.0053603800000000 ] - [ -0.0040972000000000, -0.0001002900000000, 0.0050413500000000 ] - [ -0.0043157200000000, 0.0000915500000000, 0.0051718800000000 ] - [ -0.0043921300000000, -0.0000327600000000, 0.0053352100000000 ] - [ -0.0042198100000000, 0.0000984100000000, 0.0052382800000000 ] - [ -0.0042962100000000, 0.0000986400000000, 0.0051610700000000 ] - [ -0.0041242300000000, -0.0000337500000000, 0.0050657100000000 ] - [ 0.0047979800000000, 0.0004705700000000, -0.0049299300000000 ] - [ 0.0042253200000000, 0.0000923300000000, -0.0052797700000000 ] - [ 0.0042902200000000, 0.0000933400000000, -0.0051197900000000 ] - [ 0.0037283000000000, 0.0004680800000000, -0.0054596700000000 ] - [ 0.0042511100000000, 0.0000023700000000, -0.0054321900000000 ] - [ 0.0042538200000000, 0.0000847300000000, -0.0052422900000000 ] - [ 0.0042622200000000, 0.0000843900000000, -0.0051567800000000 ] - [ 0.0042643800000000, 0.0000033100000000, -0.0049651700000000 ] - [ -0.0000006500000000, -0.0000374600000000, -0.0000012300000000 ] - [ 0.0003723000000000, 0.0002220400000000, -0.0001974600000000 ] - [ 0.0000000800000000, -0.0003390500000000, -0.0000007400000000 ] - [ -0.0003721500000000, 0.0002191000000000, 0.0001979000000000 ] - [ 0.0000010300000000, 0.0004017500000000, -0.0000000900000000 ] - [ -0.0000846900000000, -0.0000629400000000, -0.0001216800000000 ] - [ 0.0000000300000000, -0.0001712900000000, 0.0000004600000000 ] - [ 0.0000862200000000, -0.0000632300000000, 0.0001217300000000 ] - [ 0.0085948100000000, 0.0003217600000000, -0.0032555700000000 ] - [ 0.0085411000000000, 0.0001731900000000, -0.0031457900000000 ] - [ 0.0085942700000000, 0.0001013600000000, -0.0032610600000000 ] - [ 0.0086470200000000, 0.0001731500000000, -0.0033756100000000 ] - [ 0.0085936500000000, -0.0001455400000000, -0.0032616800000000 ] - [ 0.0085205700000000, -0.0000560800000000, -0.0032793500000000 ] - [ 0.0085929000000000, 0.0005733800000000, -0.0032606800000000 ] - [ 0.0086671000000000, -0.0000558000000000, -0.0032428700000000 ] - [ -0.0085951500000000, 0.0000171200000000, 0.0032615600000000 ] - [ -0.0082367900000000, -0.0000495700000000, 0.0034857700000000 ] - [ -0.0085939200000000, 0.0001826900000000, 0.0032611800000000 ] - [ -0.0089495500000000, -0.0000485400000000, 0.0030368800000000 ] - [ -0.0085937900000000, -0.0000294200000000, 0.0032613500000000 ] - [ -0.0084238100000000, 0.0001853600000000, 0.0031758000000000 ] - [ -0.0085948000000000, 0.0000289400000000, 0.0032614100000000 ] - [ -0.0087641500000000, 0.0001856000000000, 0.0033467300000000 ]- atom: 33 displacement: [ -0.0060779375141407, 0.0000000000000000, 0.0079409492867163 ] forces: - [ 0.0001999300000000, 0.0000000000000000, 0.0067813700000000 ] - [ -0.0086668600000000, 0.0011277200000000, -0.0086435800000000 ] - [ -0.0082217700000000, 0.0000000000000000, -0.0083571200000000 ] - [ -0.0086668600000000, -0.0011277200000000, -0.0086435800000000 ] - [ -0.0085174500000000, 0.0000000000000000, -0.0094022900000000 ] - [ -0.0085242800000000, 0.0001699500000000, -0.0095064600000000 ] - [ -0.0088105300000000, 0.0000000000000000, -0.0096103500000000 ] - [ -0.0085242800000000, -0.0001699500000000, -0.0095064600000000 ] - [ 0.0075423200000000, 0.0000000000000000, 0.0093148300000000 ] - [ 0.0071544700000000, 0.0002378700000000, 0.0073535000000000 ] - [ 0.0084197600000000, 0.0000000000000000, 0.0090433400000000 ] - [ 0.0071544700000000, -0.0002378700000000, 0.0073535000000000 ] - [ 0.0087164300000000, 0.0000000000000000, 0.0091188400000000 ] - [ 0.0083370700000000, 0.0001420300000000, 0.0092510800000000 ] - [ 0.0085812800000000, 0.0000000000000000, 0.0092127100000000 ] - [ 0.0083370700000000, -0.0001420300000000, 0.0092510800000000 ] - [ -0.0085041000000000, -0.0001701100000000, -0.0088742500000000 ] - [ -0.0086240000000000, 0.0001471300000000, -0.0089657400000000 ] - [ -0.0086240000000000, -0.0001471300000000, -0.0089657400000000 ] - [ -0.0085041000000000, 0.0001701100000000, -0.0088742500000000 ] - [ -0.0088918600000000, 0.0006741200000000, -0.0091622100000000 ] - [ -0.0087716300000000, 0.0001214000000000, -0.0093031500000000 ] - [ -0.0087716300000000, -0.0001214000000000, -0.0093031500000000 ] - [ -0.0088918600000000, -0.0006741200000000, -0.0091622100000000 ] - [ 0.0086311800000000, 0.0000624900000000, 0.0093079500000000 ] - [ 0.0088230100000000, 0.0001686600000000, 0.0093258800000000 ] - [ 0.0088230100000000, -0.0001686600000000, 0.0093258800000000 ] - [ 0.0086311800000000, -0.0000624900000000, 0.0093079500000000 ] - [ 0.0074979000000000, 0.0001220600000000, 0.0093359100000000 ] - [ 0.0085885600000000, 0.0001607900000000, 0.0091455600000000 ] - [ 0.0085885600000000, -0.0001607900000000, 0.0091455600000000 ] - [ 0.0074979000000000, -0.0001220600000000, 0.0093359100000000 ] - [ 0.0166342900000000, 0.0000000000000000, -0.0342434200000000 ] - [ -0.0022991000000000, -0.0001388100000000, 0.0040819700000000 ] - [ -0.0032000400000000, 0.0000000000000000, 0.0041775600000000 ] - [ -0.0022991000000000, 0.0001388100000000, 0.0040819700000000 ] - [ -0.0042759800000000, 0.0000000000000000, 0.0052695300000000 ] - [ -0.0042813900000000, -0.0000868000000000, 0.0053002200000000 ] - [ -0.0043461100000000, 0.0000000000000000, 0.0053660700000000 ] - [ -0.0042813900000000, 0.0000868000000000, 0.0053002200000000 ] - [ 0.0024415800000000, 0.0000000000000000, -0.0037676800000000 ] - [ 0.0002475700000000, 0.0047047900000000, -0.0025973500000000 ] - [ 0.0052574500000000, 0.0000000000000000, -0.0055968700000000 ] - [ 0.0002475700000000, -0.0047047900000000, -0.0025973500000000 ] - [ 0.0041801200000000, 0.0000000000000000, -0.0051725800000000 ] - [ 0.0042157400000000, -0.0000551800000000, -0.0051397800000000 ] - [ 0.0042706400000000, 0.0000000000000000, -0.0052699400000000 ] - [ 0.0042157400000000, 0.0000551800000000, -0.0051397800000000 ] - [ -0.0099628300000000, 0.0064405800000000, 0.0064009400000000 ] - [ -0.0025225900000000, -0.0008066600000000, 0.0012443000000000 ] - [ -0.0025225900000000, 0.0008066600000000, 0.0012443000000000 ] - [ -0.0099628300000000, -0.0064405800000000, 0.0064009400000000 ] - [ 0.0001472700000000, 0.0000758000000000, 0.0000024000000000 ] - [ 0.0001213100000000, 0.0002083300000000, -0.0000109600000000 ] - [ 0.0001213100000000, -0.0002083300000000, -0.0000109600000000 ] - [ 0.0001472700000000, -0.0000758000000000, 0.0000024000000000 ] - [ 0.0082008400000000, -0.0006239700000000, -0.0030334600000000 ] - [ 0.0085658000000000, -0.0000070800000000, -0.0032813000000000 ] - [ 0.0085658000000000, 0.0000070800000000, -0.0032813000000000 ] - [ 0.0082008400000000, 0.0006239700000000, -0.0030334600000000 ] - [ 0.0089168800000000, -0.0003334900000000, -0.0031876800000000 ] - [ 0.0087908400000000, 0.0000830300000000, -0.0030801600000000 ] - [ 0.0087908400000000, -0.0000830300000000, -0.0030801600000000 ] - [ 0.0089168800000000, 0.0003334900000000, -0.0031876800000000 ] - [ -0.0085363900000000, 0.0000940800000000, 0.0032283100000000 ] - [ -0.0086985800000000, 0.0000659700000000, 0.0033713200000000 ] - [ -0.0086985800000000, -0.0000659700000000, 0.0033713200000000 ] - [ -0.0085363900000000, -0.0000940800000000, 0.0032283100000000 ] - [ -0.0067161500000000, -0.0013768400000000, 0.0050191800000000 ] - [ -0.0086004700000000, -0.0002199000000000, 0.0031496500000000 ] - [ -0.0086004700000000, 0.0002199000000000, 0.0031496500000000 ] - [ -0.0067161500000000, 0.0013768400000000, 0.0050191800000000 ] - [ -0.0041673300000000, 0.0000126900000000, 0.0051568600000000 ] - [ -0.0043100400000000, -0.0002239600000000, 0.0053248500000000 ] - [ -0.0043100400000000, 0.0002239600000000, 0.0053248500000000 ] - [ -0.0041673300000000, -0.0000126900000000, 0.0051568600000000 ] - [ -0.0040578900000000, -0.0001888600000000, 0.0050869400000000 ] - [ -0.0042507200000000, -0.0000076800000000, 0.0053462700000000 ] - [ -0.0042507200000000, 0.0000076800000000, 0.0053462700000000 ] - [ -0.0040578900000000, 0.0001888600000000, 0.0050869400000000 ] - [ 0.0041961600000000, -0.0001157700000000, -0.0052281300000000 ] - [ 0.0042176000000000, -0.0000437700000000, -0.0052155800000000 ] - [ 0.0042176000000000, 0.0000437700000000, -0.0052155800000000 ] - [ 0.0041961600000000, 0.0001157700000000, -0.0052281300000000 ] - [ 0.0043168600000000, -0.0001818700000000, -0.0049818800000000 ] - [ 0.0042977200000000, -0.0000318100000000, -0.0052629300000000 ] - [ 0.0042977200000000, 0.0000318100000000, -0.0052629300000000 ] - [ 0.0043168600000000, 0.0001818700000000, -0.0049818800000000 ] - [ 0.0001216000000000, 0.0000000000000000, -0.0001501800000000 ] - [ 0.0000961800000000, 0.0003771100000000, -0.0001951000000000 ] - [ -0.0000170000000000, 0.0000000000000000, -0.0002211500000000 ] - [ 0.0000961800000000, -0.0003771100000000, -0.0001951000000000 ] - [ 0.0000170400000000, 0.0000000000000000, 0.0000672400000000 ] - [ 0.0001309600000000, 0.0002047600000000, 0.0001549300000000 ] - [ 0.0001481800000000, 0.0000000000000000, 0.0000615300000000 ] - [ 0.0001309600000000, -0.0002047600000000, 0.0001549300000000 ] - [ 0.0087922500000000, 0.0000000000000000, -0.0030867300000000 ] - [ 0.0087832800000000, -0.0003106100000000, -0.0032233700000000 ] - [ 0.0085636200000000, 0.0000000000000000, -0.0033037900000000 ] - [ 0.0087832800000000, 0.0003106100000000, -0.0032233700000000 ] - [ 0.0085066500000000, 0.0000000000000000, -0.0032409400000000 ] - [ 0.0085120600000000, -0.0000525700000000, -0.0032832600000000 ] - [ 0.0082555600000000, 0.0000000000000000, -0.0030986200000000 ] - [ 0.0085120600000000, 0.0000525700000000, -0.0032832600000000 ] - [ -0.0080134000000000, 0.0000000000000000, 0.0042239100000000 ] - [ -0.0082525100000000, -0.0002287300000000, 0.0033759300000000 ] - [ -0.0085327900000000, 0.0000000000000000, 0.0032799400000000 ] - [ -0.0082525100000000, 0.0002287300000000, 0.0033759300000000 ] - [ -0.0085333100000000, 0.0000000000000000, 0.0031440700000000 ] - [ -0.0089304600000000, -0.0003735900000000, 0.0033533900000000 ] - [ -0.0086204500000000, 0.0000000000000000, 0.0031787100000000 ] - [ -0.0089304600000000, 0.0003735900000000, 0.0033533900000000 ]- atom: 33 displacement: [ 0.0060779375141407, 0.0000000000000000, -0.0079409492867163 ] forces: - [ -0.0174570500000000, 0.0000000000000000, -0.0251362700000000 ] - [ -0.0084386500000000, -0.0011310100000000, -0.0097013200000000 ] - [ -0.0088841300000000, 0.0000000000000000, -0.0099821300000000 ] - [ -0.0084386500000000, 0.0011310100000000, -0.0097013200000000 ] - [ -0.0085875300000000, 0.0000000000000000, -0.0089358500000000 ] - [ -0.0085821200000000, -0.0001710100000000, -0.0088311500000000 ] - [ -0.0082949100000000, 0.0000000000000000, -0.0087259200000000 ] - [ -0.0085821200000000, 0.0001710100000000, -0.0088311500000000 ] - [ 0.0095479700000000, 0.0000000000000000, 0.0090290600000000 ] - [ 0.0099523700000000, -0.0002382800000000, 0.0109853700000000 ] - [ 0.0086878000000000, 0.0000000000000000, 0.0092948800000000 ] - [ 0.0099523700000000, 0.0002382800000000, 0.0109853700000000 ] - [ 0.0083894600000000, 0.0000000000000000, 0.0092175900000000 ] - [ 0.0087745600000000, -0.0001411200000000, 0.0090842100000000 ] - [ 0.0085252100000000, 0.0000000000000000, 0.0091245900000000 ] - [ 0.0087745600000000, 0.0001411200000000, 0.0090842100000000 ] - [ -0.0085999200000000, 0.0001739000000000, -0.0094668700000000 ] - [ -0.0084811900000000, -0.0001486400000000, -0.0093727500000000 ] - [ -0.0084811900000000, 0.0001486400000000, -0.0093727500000000 ] - [ -0.0085999200000000, -0.0001739000000000, -0.0094668700000000 ] - [ -0.0082181900000000, -0.0006654100000000, -0.0091696900000000 ] - [ -0.0083343300000000, -0.0001205800000000, -0.0090323300000000 ] - [ -0.0083343300000000, 0.0001205800000000, -0.0090323300000000 ] - [ -0.0082181900000000, 0.0006654100000000, -0.0091696900000000 ] - [ 0.0084748500000000, -0.0000611500000000, 0.0090269600000000 ] - [ 0.0082828800000000, -0.0001694200000000, 0.0090117100000000 ] - [ 0.0082828800000000, 0.0001694200000000, 0.0090117100000000 ] - [ 0.0084748500000000, 0.0000611500000000, 0.0090269600000000 ] - [ 0.0096178000000000, -0.0001160000000000, 0.0089981900000000 ] - [ 0.0085173700000000, -0.0001606400000000, 0.0091914600000000 ] - [ 0.0085173700000000, 0.0001606400000000, 0.0091914600000000 ] - [ 0.0096178000000000, 0.0001160000000000, 0.0089981900000000 ] - [ -0.0243935400000000, 0.0000000000000000, 0.0445138400000000 ] - [ -0.0062076800000000, 0.0001426000000000, 0.0063193500000000 ] - [ -0.0053141700000000, 0.0000000000000000, 0.0062257000000000 ] - [ -0.0062076800000000, -0.0001426000000000, 0.0063193500000000 ] - [ -0.0042407700000000, 0.0000000000000000, 0.0051339200000000 ] - [ -0.0042352100000000, 0.0000872700000000, 0.0051033000000000 ] - [ -0.0041704700000000, 0.0000000000000000, 0.0050371200000000 ] - [ -0.0042352100000000, -0.0000872700000000, 0.0051033000000000 ] - [ 0.0060101500000000, 0.0000000000000000, -0.0066039300000000 ] - [ 0.0082371500000000, -0.0046834800000000, -0.0078079800000000 ] - [ 0.0032625300000000, 0.0000000000000000, -0.0048101500000000 ] - [ 0.0082371500000000, 0.0046834800000000, -0.0078079800000000 ] - [ 0.0043372600000000, 0.0000000000000000, -0.0052307900000000 ] - [ 0.0043000300000000, 0.0000548400000000, -0.0052642500000000 ] - [ 0.0042463400000000, 0.0000000000000000, -0.0051341500000000 ] - [ 0.0043000300000000, -0.0000548400000000, -0.0052642500000000 ] - [ 0.0096965100000000, -0.0061390700000000, -0.0063044200000000 ] - [ 0.0025225000000000, 0.0008062400000000, -0.0012425800000000 ] - [ 0.0025225000000000, -0.0008062400000000, -0.0012425800000000 ] - [ 0.0096965100000000, 0.0061390700000000, -0.0063044200000000 ] - [ -0.0001479500000000, -0.0000756000000000, -0.0000022400000000 ] - [ -0.0001216700000000, -0.0002083800000000, 0.0000111400000000 ] - [ -0.0001216700000000, 0.0002083800000000, 0.0000111400000000 ] - [ -0.0001479500000000, 0.0000756000000000, -0.0000022400000000 ] - [ 0.0090016900000000, 0.0006420700000000, -0.0035005100000000 ] - [ 0.0086192600000000, 0.0000068000000000, -0.0032412800000000 ] - [ 0.0086192600000000, -0.0000068000000000, -0.0032412800000000 ] - [ 0.0090016900000000, -0.0006420700000000, -0.0035005100000000 ] - [ 0.0082700800000000, 0.0003315700000000, -0.0033369200000000 ] - [ 0.0083947900000000, -0.0000832100000000, -0.0034441200000000 ] - [ 0.0083947900000000, 0.0000832100000000, -0.0034441200000000 ] - [ 0.0082700800000000, -0.0003315700000000, -0.0033369200000000 ] - [ -0.0086482800000000, -0.0000934600000000, 0.0032938700000000 ] - [ -0.0084868800000000, -0.0000676700000000, 0.0031500400000000 ] - [ -0.0084868800000000, 0.0000676700000000, 0.0031500400000000 ] - [ -0.0086482800000000, 0.0000934600000000, 0.0032938700000000 ] - [ -0.0104861800000000, 0.0013999300000000, 0.0014850200000000 ] - [ -0.0085845500000000, 0.0002197500000000, 0.0033740300000000 ] - [ -0.0085845500000000, -0.0002197500000000, 0.0033740300000000 ] - [ -0.0104861800000000, -0.0013999300000000, 0.0014850200000000 ] - [ -0.0043493400000000, -0.0000134500000000, 0.0052471400000000 ] - [ -0.0042054300000000, 0.0002236800000000, 0.0050797700000000 ] - [ -0.0042054300000000, -0.0002236800000000, 0.0050797700000000 ] - [ -0.0043493400000000, 0.0000134500000000, 0.0052471400000000 ] - [ -0.0044585000000000, 0.0001882000000000, 0.0053156900000000 ] - [ -0.0042655200000000, 0.0000070000000000, 0.0050567700000000 ] - [ -0.0042655200000000, -0.0000070000000000, 0.0050567700000000 ] - [ -0.0044585000000000, -0.0001882000000000, 0.0053156900000000 ] - [ 0.0043174800000000, 0.0001141000000000, -0.0051744700000000 ] - [ 0.0042989900000000, 0.0000439200000000, -0.0051882500000000 ] - [ 0.0042989900000000, -0.0000439200000000, -0.0051882500000000 ] - [ 0.0043174800000000, -0.0001141000000000, -0.0051744700000000 ] - [ 0.0041986300000000, 0.0001813000000000, -0.0054211200000000 ] - [ 0.0042188800000000, 0.0000311900000000, -0.0051401400000000 ] - [ 0.0042188800000000, -0.0000311900000000, -0.0051401400000000 ] - [ 0.0041986300000000, -0.0001813000000000, -0.0054211200000000 ] - [ -0.0001225300000000, 0.0000000000000000, 0.0001494700000000 ] - [ -0.0000966600000000, -0.0003783700000000, 0.0001960900000000 ] - [ 0.0000181300000000, 0.0000000000000000, 0.0002209700000000 ] - [ -0.0000966600000000, 0.0003783700000000, 0.0001960900000000 ] - [ -0.0000177100000000, 0.0000000000000000, -0.0000667500000000 ] - [ -0.0001321400000000, -0.0002036900000000, -0.0001580900000000 ] - [ -0.0001492700000000, 0.0000000000000000, -0.0000627700000000 ] - [ -0.0001321400000000, 0.0002036900000000, -0.0001580900000000 ] - [ 0.0083913900000000, 0.0000000000000000, -0.0034256100000000 ] - [ 0.0084001600000000, 0.0003114600000000, -0.0032975900000000 ] - [ 0.0086214800000000, 0.0000000000000000, -0.0032180400000000 ] - [ 0.0084001600000000, -0.0003114600000000, -0.0032975900000000 ] - [ 0.0086791600000000, 0.0000000000000000, -0.0032811300000000 ] - [ 0.0086734800000000, 0.0000532400000000, -0.0032389800000000 ] - [ 0.0089308200000000, 0.0000000000000000, -0.0034243400000000 ] - [ 0.0086734800000000, -0.0000532400000000, -0.0032389800000000 ] - [ -0.0091617000000000, 0.0000000000000000, 0.0023177500000000 ] - [ -0.0089325000000000, 0.0002265800000000, 0.0031447100000000 ] - [ -0.0086532600000000, 0.0000000000000000, 0.0032418500000000 ] - [ -0.0089325000000000, -0.0002265800000000, 0.0031447100000000 ] - [ -0.0086523200000000, 0.0000000000000000, 0.0033792700000000 ] - [ -0.0082482200000000, 0.0003797100000000, 0.0031665100000000 ] - [ -0.0085650700000000, 0.0000000000000000, 0.0033432500000000 ] - [ -0.0082482200000000, -0.0003797100000000, 0.0031665100000000 ]- atom: 49 displacement: [ 0.0099983549134464, 0.0000000000000000, 0.0001813808831231 ] forces: - [ -0.0121700400000000, -0.0000883600000000, -0.0139220300000000 ] - [ -0.0121700400000000, 0.0000883600000000, -0.0139220300000000 ] - [ -0.0080444700000000, 0.0005823800000000, -0.0081999900000000 ] - [ -0.0080444700000000, -0.0005823800000000, -0.0081999900000000 ] - [ -0.0084610700000000, -0.0000940100000000, -0.0095632600000000 ] - [ -0.0084610700000000, 0.0000940100000000, -0.0095632600000000 ] - [ -0.0086860100000000, -0.0007105100000000, -0.0094177300000000 ] - [ -0.0086860100000000, 0.0007105100000000, -0.0094177300000000 ] - [ 0.0049294100000000, 0.0000799100000000, 0.0044190900000000 ] - [ 0.0049294100000000, -0.0000799100000000, 0.0044190900000000 ] - [ 0.0090659700000000, -0.0005832800000000, 0.0101439600000000 ] - [ 0.0090659700000000, 0.0005832800000000, 0.0101439600000000 ] - [ 0.0086440700000000, 0.0000910000000000, 0.0087765300000000 ] - [ 0.0086440700000000, -0.0000910000000000, 0.0087765300000000 ] - [ 0.0084222500000000, 0.0007041800000000, 0.0089214000000000 ] - [ 0.0084222500000000, -0.0007041800000000, 0.0089214000000000 ] - [ -0.0083432400000000, 0.0000000000000000, -0.0087009500000000 ] - [ -0.0081260200000000, -0.0000607200000000, -0.0088212000000000 ] - [ -0.0088736800000000, 0.0000000000000000, -0.0091697600000000 ] - [ -0.0081260200000000, 0.0000607200000000, -0.0088212000000000 ] - [ -0.0092597800000000, 0.0000000000000000, -0.0095241400000000 ] - [ -0.0087911600000000, -0.0001565100000000, -0.0093450700000000 ] - [ -0.0084108100000000, 0.0000000000000000, -0.0093843300000000 ] - [ -0.0087911600000000, 0.0001565100000000, -0.0093450700000000 ] - [ 0.0087619500000000, 0.0000000000000000, 0.0096367900000000 ] - [ 0.0089839300000000, 0.0000636200000000, 0.0095168900000000 ] - [ 0.0082293300000000, 0.0000000000000000, 0.0091687300000000 ] - [ 0.0089839300000000, -0.0000636200000000, 0.0095168900000000 ] - [ 0.0078446300000000, 0.0000000000000000, 0.0088101500000000 ] - [ 0.0083164400000000, 0.0001582700000000, 0.0089907000000000 ] - [ 0.0086944000000000, 0.0000000000000000, 0.0089518900000000 ] - [ 0.0083164400000000, -0.0001582700000000, 0.0089907000000000 ] - [ 0.0109851900000000, -0.0068137300000000, 0.0044589900000000 ] - [ 0.0109851900000000, 0.0068137300000000, 0.0044589900000000 ] - [ -0.0023665900000000, 0.0017307300000000, 0.0035164600000000 ] - [ -0.0023665900000000, -0.0017307300000000, 0.0035164600000000 ] - [ -0.0043274300000000, 0.0000443700000000, 0.0053410200000000 ] - [ -0.0043274300000000, -0.0000443700000000, 0.0053410200000000 ] - [ -0.0043538900000000, 0.0000834000000000, 0.0052881100000000 ] - [ -0.0043538900000000, -0.0000834000000000, 0.0052881100000000 ] - [ 0.0192261400000000, 0.0064925900000000, -0.0057977100000000 ] - [ 0.0192261400000000, -0.0064925900000000, -0.0057977100000000 ] - [ 0.0061685700000000, -0.0017378900000000, -0.0069013000000000 ] - [ 0.0061685700000000, 0.0017378900000000, -0.0069013000000000 ] - [ 0.0042006100000000, -0.0000437400000000, -0.0050669600000000 ] - [ 0.0042006100000000, 0.0000437400000000, -0.0050669600000000 ] - [ 0.0041746100000000, -0.0000832600000000, -0.0051204900000000 ] - [ 0.0041746100000000, 0.0000832600000000, -0.0051204900000000 ] - [ -0.0436475300000000, 0.0000000000000000, 0.0047280100000000 ] - [ -0.0106773200000000, 0.0000061700000000, 0.0052951300000000 ] - [ 0.0008842000000000, 0.0000000000000000, -0.0001070500000000 ] - [ -0.0106773200000000, -0.0000061700000000, 0.0052951300000000 ] - [ 0.0003478900000000, 0.0000000000000000, 0.0000016200000000 ] - [ 0.0001767200000000, 0.0000006700000000, -0.0000181600000000 ] - [ 0.0003258300000000, 0.0000000000000000, 0.0001420800000000 ] - [ 0.0001767200000000, -0.0000006700000000, -0.0000181600000000 ] - [ 0.0089138700000000, 0.0000000000000000, -0.0036172800000000 ] - [ 0.0084040500000000, -0.0001879100000000, -0.0031720500000000 ] - [ 0.0088300500000000, 0.0000000000000000, -0.0032538100000000 ] - [ 0.0084040500000000, 0.0001879100000000, -0.0031720500000000 ] - [ 0.0093647000000000, 0.0000000000000000, -0.0019947900000000 ] - [ 0.0092818500000000, 0.0006302600000000, -0.0026433000000000 ] - [ 0.0083715600000000, 0.0000000000000000, -0.0034500100000000 ] - [ 0.0092818500000000, -0.0006302600000000, -0.0026433000000000 ] - [ -0.0082750400000000, 0.0000000000000000, 0.0029059600000000 ] - [ -0.0087894100000000, 0.0001905600000000, 0.0033555600000000 ] - [ -0.0083582500000000, 0.0000000000000000, 0.0032703400000000 ] - [ -0.0087894100000000, -0.0001905600000000, 0.0033555600000000 ] - [ -0.0078227100000000, 0.0000000000000000, 0.0045316200000000 ] - [ -0.0079081400000000, -0.0006276300000000, 0.0038818100000000 ] - [ -0.0088181000000000, 0.0000000000000000, 0.0030760900000000 ] - [ -0.0079081400000000, 0.0006276300000000, 0.0038818100000000 ] - [ -0.0042991400000000, 0.0000000000000000, 0.0053277000000000 ] - [ -0.0041884800000000, -0.0003697400000000, 0.0053795800000000 ] - [ -0.0042356100000000, 0.0000000000000000, 0.0051967400000000 ] - [ -0.0041884800000000, 0.0003697400000000, 0.0053795800000000 ] - [ -0.0041853600000000, 0.0000000000000000, 0.0052876300000000 ] - [ -0.0042137500000000, 0.0000872100000000, 0.0054116100000000 ] - [ -0.0044223400000000, 0.0000000000000000, 0.0052715400000000 ] - [ -0.0042137500000000, -0.0000872100000000, 0.0054116100000000 ] - [ 0.0042274700000000, 0.0000000000000000, -0.0050807000000000 ] - [ 0.0043407400000000, 0.0003680300000000, -0.0050293600000000 ] - [ 0.0042917900000000, 0.0000000000000000, -0.0052091200000000 ] - [ 0.0043407400000000, -0.0003680300000000, -0.0050293600000000 ] - [ 0.0043421300000000, 0.0000000000000000, -0.0051197500000000 ] - [ 0.0043134100000000, -0.0000877600000000, -0.0049965000000000 ] - [ 0.0041059000000000, 0.0000000000000000, -0.0051362400000000 ] - [ 0.0043134100000000, 0.0000877600000000, -0.0049965000000000 ] - [ 0.0004088800000000, -0.0000017500000000, -0.0005128300000000 ] - [ 0.0004088800000000, 0.0000017500000000, -0.0005128300000000 ] - [ -0.0002723900000000, -0.0000018700000000, -0.0000915700000000 ] - [ -0.0002723900000000, 0.0000018700000000, -0.0000915700000000 ] - [ 0.0001680200000000, -0.0000001800000000, 0.0000850400000000 ] - [ 0.0001680200000000, 0.0000001800000000, 0.0000850400000000 ] - [ 0.0003129000000000, 0.0000006900000000, 0.0003027800000000 ] - [ 0.0003129000000000, -0.0000006900000000, 0.0003027800000000 ] - [ 0.0097679300000000, 0.0009118000000000, -0.0020180400000000 ] - [ 0.0097679300000000, -0.0009118000000000, -0.0020180400000000 ] - [ 0.0085287200000000, -0.0001879200000000, -0.0033054500000000 ] - [ 0.0085287200000000, 0.0001879200000000, -0.0033054500000000 ] - [ 0.0084714100000000, -0.0000204500000000, -0.0033476500000000 ] - [ 0.0084714100000000, 0.0000204500000000, -0.0033476500000000 ] - [ 0.0083908900000000, 0.0003319800000000, -0.0032498100000000 ] - [ 0.0083908900000000, -0.0003319800000000, -0.0032498100000000 ] - [ -0.0074172300000000, -0.0009113200000000, 0.0045067200000000 ] - [ -0.0074172300000000, 0.0009113200000000, 0.0045067200000000 ] - [ -0.0086629000000000, 0.0001879100000000, 0.0032181000000000 ] - [ -0.0086629000000000, -0.0001879100000000, 0.0032181000000000 ] - [ -0.0087201400000000, 0.0000219400000000, 0.0031779200000000 ] - [ -0.0087201400000000, -0.0000219400000000, 0.0031779200000000 ] - [ -0.0087983200000000, -0.0003277000000000, 0.0032735800000000 ] - [ -0.0087983200000000, 0.0003277000000000, 0.0032735800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0054317600000000, -0.0004099500000000, -0.0030459600000000 ] - [ -0.0116602800000000, -0.0003939300000000, -0.0152973300000000 ] - [ -0.0090489200000000, 0.0006882500000000, -0.0102491200000000 ] - [ -0.0080599800000000, 0.0006913300000000, -0.0080933900000000 ] - [ -0.0083900600000000, -0.0006955900000000, -0.0094447000000000 ] - [ -0.0087152400000000, -0.0006901500000000, -0.0088896400000000 ] - [ -0.0083401000000000, 0.0009330700000000, -0.0088563200000000 ] - [ -0.0087679700000000, 0.0009366200000000, -0.0094783400000000 ] - [ 0.0054317600000000, -0.0004099500000000, 0.0030459600000000 ] - [ 0.0116602800000000, -0.0003939300000000, 0.0152973300000000 ] - [ 0.0090489200000000, 0.0006882500000000, 0.0102491200000000 ] - [ 0.0080599800000000, 0.0006913300000000, 0.0080933900000000 ] - [ 0.0083900600000000, -0.0006955900000000, 0.0094447000000000 ] - [ 0.0087152400000000, -0.0006901500000000, 0.0088896400000000 ] - [ 0.0083401000000000, 0.0009330700000000, 0.0088563200000000 ] - [ 0.0087679700000000, 0.0009366200000000, 0.0094783400000000 ] - [ -0.0085516600000000, -0.0000433700000000, -0.0091671100000000 ] - [ -0.0078452600000000, -0.0003285800000000, -0.0091674400000000 ] - [ -0.0085521200000000, 0.0003449500000000, -0.0091677900000000 ] - [ -0.0092640600000000, -0.0003310000000000, -0.0091674600000000 ] - [ -0.0085532100000000, -0.0014169600000000, -0.0091653300000000 ] - [ -0.0081414700000000, 0.0003804400000000, -0.0089032900000000 ] - [ -0.0085532400000000, 0.0004962000000000, -0.0091666600000000 ] - [ -0.0089687700000000, 0.0003780700000000, -0.0094274700000000 ] - [ 0.0085516600000000, -0.0000433700000000, 0.0091671100000000 ] - [ 0.0078452600000000, -0.0003285800000000, 0.0091674400000000 ] - [ 0.0085521200000000, 0.0003449500000000, 0.0091677900000000 ] - [ 0.0092640600000000, -0.0003310000000000, 0.0091674600000000 ] - [ 0.0085532100000000, -0.0014169600000000, 0.0091653300000000 ] - [ 0.0081414700000000, 0.0003804400000000, 0.0089032900000000 ] - [ 0.0085532400000000, 0.0004962000000000, 0.0091666600000000 ] - [ 0.0089687700000000, 0.0003780700000000, 0.0094274700000000 ] - [ -0.0141177900000000, 0.0081384400000000, 0.0053617900000000 ] - [ 0.0059467900000000, 0.0084669600000000, 0.0048769800000000 ] - [ -0.0046287600000000, -0.0032563100000000, 0.0059399900000000 ] - [ -0.0038955200000000, -0.0032411400000000, 0.0044697000000000 ] - [ -0.0042978800000000, 0.0001500200000000, 0.0052638500000000 ] - [ -0.0042163300000000, 0.0001493700000000, 0.0051350500000000 ] - [ -0.0041401100000000, -0.0001886100000000, 0.0050269400000000 ] - [ -0.0043743400000000, -0.0001886400000000, 0.0053725400000000 ] - [ 0.0141177900000000, 0.0081384400000000, -0.0053617900000000 ] - [ -0.0059467900000000, 0.0084669600000000, -0.0048769800000000 ] - [ 0.0046287600000000, -0.0032563100000000, -0.0059399900000000 ] - [ 0.0038955200000000, -0.0032411400000000, -0.0044697000000000 ] - [ 0.0042978800000000, 0.0001500200000000, -0.0052638500000000 ] - [ 0.0042163300000000, 0.0001493700000000, -0.0051350500000000 ] - [ 0.0041401100000000, -0.0001886100000000, -0.0050269400000000 ] - [ 0.0043743400000000, -0.0001886400000000, -0.0053725400000000 ] - [ 0.0000000000000000, -0.0518052100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0126698800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0048122400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0125622700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002972200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000936900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004836000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000948900000000, 0.0000000000000000 ] - [ 0.0085887400000000, 0.0000710100000000, -0.0032576100000000 ] - [ 0.0082798600000000, -0.0003387400000000, -0.0030534400000000 ] - [ 0.0085918000000000, -0.0004696800000000, -0.0032595200000000 ] - [ 0.0089057200000000, -0.0003374200000000, -0.0034666000000000 ] - [ 0.0085925000000000, 0.0012683500000000, -0.0032596800000000 ] - [ 0.0081687500000000, -0.0001356600000000, -0.0036003200000000 ] - [ 0.0085927300000000, -0.0006675000000000, -0.0032610600000000 ] - [ 0.0090220600000000, -0.0001428000000000, -0.0029123700000000 ] - [ -0.0085887400000000, 0.0000710100000000, 0.0032576100000000 ] - [ -0.0082798600000000, -0.0003387400000000, 0.0030534400000000 ] - [ -0.0085918000000000, -0.0004696800000000, 0.0032595200000000 ] - [ -0.0089057200000000, -0.0003374200000000, 0.0034666000000000 ] - [ -0.0085925000000000, 0.0012683500000000, 0.0032596800000000 ] - [ -0.0081687500000000, -0.0001356600000000, 0.0036003200000000 ] - [ -0.0085927300000000, -0.0006675000000000, 0.0032610600000000 ] - [ -0.0090220600000000, -0.0001428000000000, 0.0029123700000000 ] - [ -0.0042560000000000, -0.0000373400000000, 0.0051999000000000 ] - [ -0.0042023100000000, 0.0002195700000000, 0.0047666900000000 ] - [ -0.0042566700000000, -0.0003391000000000, 0.0051993500000000 ] - [ -0.0043118600000000, 0.0002215200000000, 0.0056338100000000 ] - [ -0.0042569400000000, 0.0004018400000000, 0.0051992300000000 ] - [ -0.0042347500000000, -0.0000631900000000, 0.0049600400000000 ] - [ -0.0042576500000000, -0.0001714100000000, 0.0051999600000000 ] - [ -0.0042799100000000, -0.0000631000000000, 0.0054397500000000 ] - [ 0.0042560000000000, -0.0000373400000000, -0.0051999000000000 ] - [ 0.0042023100000000, 0.0002195700000000, -0.0047666900000000 ] - [ 0.0042566700000000, -0.0003391000000000, -0.0051993500000000 ] - [ 0.0043118600000000, 0.0002215200000000, -0.0056338100000000 ] - [ 0.0042569400000000, 0.0004018400000000, -0.0051992300000000 ] - [ 0.0042347500000000, -0.0000631900000000, -0.0049600400000000 ] - [ 0.0042576500000000, -0.0001714100000000, -0.0051999600000000 ] - [ 0.0042799100000000, -0.0000631000000000, -0.0054397500000000 ] - [ 0.0000000000000000, -0.0009546200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009512600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008911700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008929900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001584100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001561300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002541300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002515300000000, 0.0000000000000000 ] - [ 0.0080087100000000, 0.0008451900000000, -0.0033168500000000 ] - [ 0.0091696500000000, 0.0008508100000000, -0.0032083700000000 ] - [ 0.0086805000000000, -0.0002096100000000, -0.0032233800000000 ] - [ 0.0085045800000000, -0.0002091600000000, -0.0032953200000000 ] - [ 0.0087813700000000, 0.0004666000000000, -0.0033092300000000 ] - [ 0.0084051500000000, 0.0004639800000000, -0.0032123800000000 ] - [ 0.0089051500000000, -0.0006716600000000, -0.0034179800000000 ] - [ 0.0082795500000000, -0.0006751800000000, -0.0031018500000000 ] - [ -0.0080087100000000, 0.0008451900000000, 0.0033168500000000 ] - [ -0.0091696500000000, 0.0008508100000000, 0.0032083700000000 ] - [ -0.0086805000000000, -0.0002096100000000, 0.0032233800000000 ] - [ -0.0085045800000000, -0.0002091600000000, 0.0032953200000000 ] - [ -0.0087813700000000, 0.0004666000000000, 0.0033092300000000 ] - [ -0.0084051500000000, 0.0004639800000000, 0.0032123800000000 ] - [ -0.0089051500000000, -0.0006716600000000, 0.0034179800000000 ] - [ -0.0082795500000000, -0.0006751800000000, 0.0031018500000000 ]- atom: 49 displacement: [ -0.0060779375141407, 0.0000000000000000, 0.0079409492867163 ] forces: - [ -0.0058923800000000, 0.0002624700000000, -0.0050095700000000 ] - [ -0.0058923800000000, -0.0002624700000000, -0.0050095700000000 ] - [ -0.0090616000000000, -0.0002317300000000, -0.0097008400000000 ] - [ -0.0090616000000000, 0.0002317300000000, -0.0097008400000000 ] - [ -0.0086174900000000, 0.0000909100000000, -0.0088560500000000 ] - [ -0.0086174900000000, -0.0000909100000000, -0.0088560500000000 ] - [ -0.0084302500000000, 0.0006721200000000, -0.0089841900000000 ] - [ -0.0084302500000000, -0.0006721200000000, -0.0089841900000000 ] - [ 0.0111887400000000, -0.0002653300000000, 0.0133248700000000 ] - [ 0.0111887400000000, 0.0002653300000000, 0.0133248700000000 ] - [ 0.0080477900000000, 0.0002265900000000, 0.0086460600000000 ] - [ 0.0080477900000000, -0.0002265900000000, 0.0086460600000000 ] - [ 0.0084861500000000, -0.0000932200000000, 0.0094808900000000 ] - [ 0.0084861500000000, 0.0000932200000000, 0.0094808900000000 ] - [ 0.0086772500000000, -0.0006781500000000, 0.0093517300000000 ] - [ 0.0086772500000000, 0.0006781500000000, 0.0093517300000000 ] - [ -0.0087182800000000, 0.0000000000000000, -0.0095877300000000 ] - [ -0.0089765900000000, 0.0000150300000000, -0.0095808600000000 ] - [ -0.0082128600000000, 0.0000000000000000, -0.0090771200000000 ] - [ -0.0089765900000000, -0.0000150300000000, -0.0095808600000000 ] - [ -0.0080207200000000, 0.0000000000000000, -0.0092368100000000 ] - [ -0.0083527000000000, -0.0001385200000000, -0.0090822900000000 ] - [ -0.0086967600000000, 0.0000000000000000, -0.0092727600000000 ] - [ -0.0083527000000000, 0.0001385200000000, -0.0090822900000000 ] - [ 0.0083876300000000, 0.0000000000000000, 0.0087504000000000 ] - [ 0.0081340000000000, -0.0000126300000000, 0.0087580900000000 ] - [ 0.0088908200000000, 0.0000000000000000, 0.0092606900000000 ] - [ 0.0081340000000000, 0.0000126300000000, 0.0087580900000000 ] - [ 0.0090879000000000, 0.0000000000000000, 0.0090952700000000 ] - [ 0.0087616000000000, 0.0001443100000000, 0.0092488100000000 ] - [ 0.0084092300000000, 0.0000000000000000, 0.0090602200000000 ] - [ 0.0087616000000000, -0.0001443100000000, 0.0092488100000000 ] - [ -0.0160684700000000, 0.0051762800000000, 0.0098727700000000 ] - [ -0.0160684700000000, -0.0051762800000000, 0.0098727700000000 ] - [ -0.0062314000000000, -0.0015480500000000, 0.0068800000000000 ] - [ -0.0062314000000000, 0.0015480500000000, 0.0068800000000000 ] - [ -0.0042426100000000, -0.0000313900000000, 0.0051092600000000 ] - [ -0.0042426100000000, 0.0000313900000000, 0.0051092600000000 ] - [ -0.0042071600000000, -0.0000602100000000, 0.0051434600000000 ] - [ -0.0042071600000000, 0.0000602100000000, 0.0051434600000000 ] - [ -0.0078189600000000, -0.0054767900000000, -0.0004047100000000 ] - [ -0.0078189600000000, 0.0054767900000000, -0.0004047100000000 ] - [ 0.0023074000000000, 0.0015398800000000, -0.0035357400000000 ] - [ 0.0023074000000000, -0.0015398800000000, -0.0035357400000000 ] - [ 0.0042891500000000, 0.0000315300000000, -0.0052951700000000 ] - [ 0.0042891500000000, -0.0000315300000000, -0.0052951700000000 ] - [ 0.0043244200000000, 0.0000604200000000, -0.0052613700000000 ] - [ 0.0043244200000000, -0.0000604200000000, -0.0052613700000000 ] - [ 0.0307866400000000, 0.0000000000000000, -0.0275883400000000 ] - [ 0.0107967400000000, 0.0000062800000000, -0.0055527500000000 ] - [ -0.0006186500000000, 0.0000000000000000, -0.0001820000000000 ] - [ 0.0107967400000000, -0.0000062800000000, -0.0055527500000000 ] - [ -0.0002108800000000, 0.0000000000000000, -0.0000208100000000 ] - [ -0.0001227900000000, 0.0000003200000000, 0.0000250300000000 ] - [ -0.0000835700000000, 0.0000000000000000, -0.0000999900000000 ] - [ -0.0001227900000000, -0.0000003200000000, 0.0000250300000000 ] - [ 0.0082536100000000, 0.0000000000000000, -0.0028650400000000 ] - [ 0.0088548000000000, 0.0001932400000000, -0.0032733600000000 ] - [ 0.0083893600000000, 0.0000000000000000, -0.0032368700000000 ] - [ 0.0088548000000000, -0.0001932400000000, -0.0032733600000000 ] - [ 0.0078933400000000, 0.0000000000000000, -0.0048589400000000 ] - [ 0.0083793200000000, 0.0004005900000000, -0.0032234500000000 ] - [ 0.0087532200000000, 0.0000000000000000, -0.0031464800000000 ] - [ 0.0083793200000000, -0.0004005900000000, -0.0032234500000000 ] - [ -0.0089392200000000, 0.0000000000000000, 0.0036611400000000 ] - [ -0.0083440800000000, -0.0001910100000000, 0.0032559300000000 ] - [ -0.0088028900000000, 0.0000000000000000, 0.0032894200000000 ] - [ -0.0083440800000000, 0.0001910100000000, 0.0032559300000000 ] - [ -0.0092938400000000, 0.0000000000000000, 0.0016637100000000 ] - [ -0.0088232600000000, -0.0003869100000000, 0.0032959100000000 ] - [ -0.0084410900000000, 0.0000000000000000, 0.0033828700000000 ] - [ -0.0088232600000000, 0.0003869100000000, 0.0032959100000000 ] - [ -0.0041688100000000, 0.0000000000000000, 0.0050336700000000 ] - [ -0.0041315600000000, 0.0003819000000000, 0.0050376500000000 ] - [ -0.0041806500000000, 0.0000000000000000, 0.0050602400000000 ] - [ -0.0041315600000000, -0.0003819000000000, 0.0050376500000000 ] - [ -0.0044039200000000, 0.0000000000000000, 0.0051491300000000 ] - [ -0.0043341800000000, 0.0000440100000000, 0.0052051800000000 ] - [ -0.0042470700000000, 0.0000000000000000, 0.0051648500000000 ] - [ -0.0043341800000000, -0.0000440100000000, 0.0052051800000000 ] - [ 0.0043610400000000, 0.0000000000000000, -0.0053740800000000 ] - [ 0.0043996700000000, -0.0003843700000000, -0.0053707200000000 ] - [ 0.0043512400000000, 0.0000000000000000, -0.0053447000000000 ] - [ 0.0043996700000000, 0.0003843700000000, -0.0053707200000000 ] - [ 0.0041281300000000, 0.0000000000000000, -0.0052540200000000 ] - [ 0.0041978600000000, -0.0000455200000000, -0.0051980200000000 ] - [ 0.0042855900000000, 0.0000000000000000, -0.0052393400000000 ] - [ 0.0041978600000000, 0.0000455200000000, -0.0051980200000000 ] - [ -0.0006670900000000, -0.0000018800000000, 0.0006421900000000 ] - [ -0.0006670900000000, 0.0000018800000000, 0.0006421900000000 ] - [ 0.0000860900000000, -0.0000002300000000, 0.0003490400000000 ] - [ 0.0000860900000000, 0.0000002300000000, 0.0003490400000000 ] - [ -0.0000329500000000, -0.0000002100000000, -0.0000639000000000 ] - [ -0.0000329500000000, 0.0000002100000000, -0.0000639000000000 ] - [ 0.0000421900000000, 0.0000011100000000, 0.0004537400000000 ] - [ 0.0000421900000000, -0.0000011100000000, 0.0004537400000000 ] - [ 0.0076368900000000, 0.0005563300000000, -0.0033132400000000 ] - [ 0.0076368900000000, -0.0005563300000000, -0.0033132400000000 ] - [ 0.0087103400000000, -0.0000160900000000, -0.0031595800000000 ] - [ 0.0087103400000000, 0.0000160900000000, -0.0031595800000000 ] - [ 0.0086857700000000, 0.0000083600000000, -0.0031891200000000 ] - [ 0.0086857700000000, -0.0000083600000000, -0.0031891200000000 ] - [ 0.0088073700000000, -0.0002979300000000, -0.0032794500000000 ] - [ 0.0088073700000000, 0.0002979300000000, -0.0032794500000000 ] - [ -0.0095494000000000, -0.0005526700000000, 0.0032092000000000 ] - [ -0.0095494000000000, 0.0005526700000000, 0.0032092000000000 ] - [ -0.0084838300000000, 0.0000159500000000, 0.0033653100000000 ] - [ -0.0084838300000000, -0.0000159500000000, 0.0033653100000000 ] - [ -0.0085088900000000, -0.0000073300000000, 0.0033388200000000 ] - [ -0.0085088900000000, 0.0000073300000000, 0.0033388200000000 ] - [ -0.0083851800000000, 0.0003020900000000, 0.0032471400000000 ] - [ -0.0083851800000000, -0.0003020900000000, 0.0032471400000000 ]- atom: 57 displacement: [ 0.0099983549134464, 0.0000000000000000, 0.0001813808831231 ] forces: - [ -0.0085825500000000, -0.0000486900000000, -0.0088028000000000 ] - [ -0.0085825500000000, 0.0000486900000000, -0.0088028000000000 ] - [ -0.0085503800000000, 0.0000139200000000, -0.0091281500000000 ] - [ -0.0085503800000000, -0.0000139200000000, -0.0091281500000000 ] - [ -0.0085456100000000, 0.0000465200000000, -0.0092710600000000 ] - [ -0.0085456100000000, -0.0000465200000000, -0.0092710600000000 ] - [ -0.0086715600000000, 0.0000171600000000, -0.0093375300000000 ] - [ -0.0086715600000000, -0.0000171600000000, -0.0093375300000000 ] - [ 0.0085083300000000, -0.0000187900000000, 0.0090224300000000 ] - [ 0.0085083300000000, 0.0000187900000000, 0.0090224300000000 ] - [ 0.0086082900000000, -0.0000550900000000, 0.0092239900000000 ] - [ 0.0086082900000000, 0.0000550900000000, 0.0092239900000000 ] - [ 0.0148572000000000, -0.0086892600000000, 0.0023691400000000 ] - [ 0.0148572000000000, 0.0086892600000000, 0.0023691400000000 ] - [ 0.0087024000000000, 0.0001843900000000, 0.0089607900000000 ] - [ 0.0087024000000000, -0.0001843900000000, 0.0089607900000000 ] - [ 0.0382571500000000, 0.0000000000000000, -0.0127030600000000 ] - [ -0.0076987000000000, -0.0012557300000000, -0.0103162100000000 ] - [ -0.0084093900000000, 0.0000000000000000, -0.0094642800000000 ] - [ -0.0076987000000000, 0.0012557300000000, -0.0103162100000000 ] - [ -0.0085146100000000, 0.0000000000000000, -0.0091526000000000 ] - [ -0.0085043400000000, -0.0000070400000000, -0.0091208300000000 ] - [ -0.0083834700000000, 0.0000000000000000, -0.0089671700000000 ] - [ -0.0085043400000000, 0.0000070400000000, -0.0091208300000000 ] - [ 0.0086556300000000, 0.0000000000000000, 0.0093025400000000 ] - [ 0.0084949300000000, 0.0001508700000000, 0.0091065100000000 ] - [ 0.0084717600000000, 0.0000000000000000, 0.0090567400000000 ] - [ 0.0084949300000000, -0.0001508700000000, 0.0091065100000000 ] - [ 0.0081083900000000, 0.0000000000000000, 0.0095041700000000 ] - [ 0.0083821800000000, -0.0000708300000000, 0.0090771000000000 ] - [ 0.0085440300000000, 0.0000000000000000, 0.0091507500000000 ] - [ 0.0083821800000000, 0.0000708300000000, 0.0090771000000000 ] - [ -0.0041554500000000, 0.0006453300000000, 0.0047822300000000 ] - [ -0.0041554500000000, -0.0006453300000000, 0.0047822300000000 ] - [ -0.0042454200000000, 0.0000815000000000, 0.0051775600000000 ] - [ -0.0042454200000000, -0.0000815000000000, 0.0051775600000000 ] - [ -0.0043930900000000, 0.0001024000000000, 0.0055081400000000 ] - [ -0.0043930900000000, -0.0001024000000000, 0.0055081400000000 ] - [ -0.0045006800000000, -0.0003300800000000, 0.0052701100000000 ] - [ -0.0045006800000000, 0.0003300800000000, 0.0052701100000000 ] - [ 0.0043448600000000, -0.0000668100000000, -0.0050651900000000 ] - [ 0.0043448600000000, 0.0000668100000000, -0.0050651900000000 ] - [ 0.0043223900000000, -0.0005064200000000, -0.0052817100000000 ] - [ 0.0043223900000000, 0.0005064200000000, -0.0052817100000000 ] - [ 0.0032514700000000, 0.0012066400000000, -0.0035565100000000 ] - [ 0.0032514700000000, -0.0012066400000000, -0.0035565100000000 ] - [ 0.0042103300000000, 0.0000838700000000, -0.0052510000000000 ] - [ 0.0042103300000000, -0.0000838700000000, -0.0052510000000000 ] - [ 0.0003145900000000, 0.0000000000000000, -0.0001795200000000 ] - [ -0.0001927300000000, 0.0003077900000000, 0.0001720800000000 ] - [ 0.0002372800000000, 0.0000000000000000, -0.0000779100000000 ] - [ -0.0001927300000000, -0.0003077900000000, 0.0001720800000000 ] - [ 0.0008050500000000, 0.0000000000000000, -0.0003100300000000 ] - [ 0.0006953000000000, 0.0004324600000000, 0.0002552000000000 ] - [ -0.0002274100000000, 0.0000000000000000, 0.0000251300000000 ] - [ 0.0006953000000000, -0.0004324600000000, 0.0002552000000000 ] - [ -0.0600740500000000, 0.0000000000000000, 0.0123709500000000 ] - [ 0.0075999900000000, -0.0004807200000000, -0.0028798400000000 ] - [ 0.0083646100000000, 0.0000000000000000, -0.0031061300000000 ] - [ 0.0075999900000000, 0.0004807200000000, -0.0028798400000000 ] - [ 0.0085633500000000, 0.0000000000000000, -0.0032286600000000 ] - [ 0.0086051900000000, 0.0000286700000000, -0.0032222700000000 ] - [ 0.0084652500000000, 0.0000000000000000, -0.0032432600000000 ] - [ 0.0086051900000000, -0.0000286700000000, -0.0032222700000000 ] - [ -0.0086423800000000, 0.0000000000000000, 0.0032081800000000 ] - [ -0.0085807000000000, -0.0000524800000000, 0.0032852300000000 ] - [ -0.0085042500000000, 0.0000000000000000, 0.0032402900000000 ] - [ -0.0085807000000000, 0.0000524800000000, 0.0032852300000000 ] - [ -0.0071234900000000, 0.0000000000000000, 0.0036643700000000 ] - [ -0.0086498600000000, -0.0000062100000000, 0.0032357200000000 ] - [ -0.0086336700000000, 0.0000000000000000, 0.0032449300000000 ] - [ -0.0086498600000000, 0.0000062100000000, 0.0032357200000000 ] - [ -0.0031168200000000, 0.0000000000000000, 0.0063225500000000 ] - [ -0.0043942500000000, 0.0000515800000000, 0.0053379100000000 ] - [ -0.0042383400000000, 0.0000000000000000, 0.0051796900000000 ] - [ -0.0043942500000000, -0.0000515800000000, 0.0053379100000000 ] - [ -0.0042667100000000, 0.0000000000000000, 0.0050868800000000 ] - [ -0.0042570200000000, 0.0000744100000000, 0.0050996000000000 ] - [ -0.0040346700000000, 0.0000000000000000, 0.0049510400000000 ] - [ -0.0042570200000000, -0.0000744100000000, 0.0050996000000000 ] - [ 0.0038053200000000, 0.0000000000000000, -0.0048122300000000 ] - [ 0.0039441300000000, 0.0003598600000000, -0.0050113200000000 ] - [ 0.0042538900000000, 0.0000000000000000, -0.0051287400000000 ] - [ 0.0039441300000000, -0.0003598600000000, -0.0050113200000000 ] - [ 0.0045208300000000, 0.0000000000000000, -0.0049286000000000 ] - [ 0.0046150100000000, 0.0001675000000000, -0.0053543800000000 ] - [ 0.0042926500000000, 0.0000000000000000, -0.0052127700000000 ] - [ 0.0046150100000000, -0.0001675000000000, -0.0053543800000000 ] - [ 0.0011998800000000, 0.0005833600000000, -0.0002836400000000 ] - [ 0.0011998800000000, -0.0005833600000000, -0.0002836400000000 ] - [ -0.0000685200000000, -0.0000885700000000, 0.0000920100000000 ] - [ -0.0000685200000000, 0.0000885700000000, 0.0000920100000000 ] - [ -0.0001277600000000, -0.0001859400000000, 0.0000175300000000 ] - [ -0.0001277600000000, 0.0001859400000000, 0.0000175300000000 ] - [ -0.0002057500000000, -0.0003099300000000, 0.0001084700000000 ] - [ -0.0002057500000000, 0.0003099300000000, 0.0001084700000000 ] - [ 0.0085551300000000, 0.0001316400000000, -0.0034268000000000 ] - [ 0.0085551300000000, -0.0001316400000000, -0.0034268000000000 ] - [ 0.0086389700000000, -0.0000022200000000, -0.0032748500000000 ] - [ 0.0086389700000000, 0.0000022200000000, -0.0032748500000000 ] - [ 0.0085101300000000, 0.0000586900000000, -0.0033006000000000 ] - [ 0.0085101300000000, -0.0000586900000000, -0.0033006000000000 ] - [ 0.0086464700000000, -0.0000029000000000, -0.0032642300000000 ] - [ 0.0086464700000000, 0.0000029000000000, -0.0032642300000000 ] - [ -0.0085538900000000, 0.0000058900000000, 0.0032820100000000 ] - [ -0.0085538900000000, -0.0000058900000000, 0.0032820100000000 ] - [ -0.0086868400000000, -0.0000001500000000, 0.0032450400000000 ] - [ -0.0086868400000000, 0.0000001500000000, 0.0032450400000000 ] - [ -0.0051374400000000, -0.0037396100000000, 0.0021409900000000 ] - [ -0.0051374400000000, 0.0037396100000000, 0.0021409900000000 ] - [ -0.0087352900000000, 0.0002322400000000, 0.0034825000000000 ] - [ -0.0087352900000000, -0.0002322400000000, 0.0034825000000000 ]- atom: 57 displacement: [ -0.0099983549134464, 0.0000000000000000, -0.0001813808831231 ] forces: - [ -0.0085291000000000, 0.0000487400000000, -0.0095389300000000 ] - [ -0.0085291000000000, -0.0000487400000000, -0.0095389300000000 ] - [ -0.0085563400000000, -0.0000142400000000, -0.0092092600000000 ] - [ -0.0085563400000000, 0.0000142400000000, -0.0092092600000000 ] - [ -0.0085616200000000, -0.0000452000000000, -0.0090677300000000 ] - [ -0.0085616200000000, 0.0000452000000000, -0.0090677300000000 ] - [ -0.0084359100000000, -0.0000162700000000, -0.0090008600000000 ] - [ -0.0084359100000000, 0.0000162700000000, -0.0090008600000000 ] - [ 0.0085980900000000, 0.0000190300000000, 0.0093138000000000 ] - [ 0.0085980900000000, -0.0000190300000000, 0.0093138000000000 ] - [ 0.0084979100000000, 0.0000551800000000, 0.0091118600000000 ] - [ 0.0084979100000000, -0.0000551800000000, 0.0091118600000000 ] - [ 0.0021647400000000, 0.0087199600000000, 0.0160403700000000 ] - [ 0.0021647400000000, -0.0087199600000000, 0.0160403700000000 ] - [ 0.0084043900000000, -0.0001864600000000, 0.0093780500000000 ] - [ 0.0084043900000000, 0.0001864600000000, 0.0093780500000000 ] - [ -0.0532966700000000, 0.0000000000000000, -0.0057325100000000 ] - [ -0.0094068400000000, 0.0012603900000000, -0.0080205200000000 ] - [ -0.0086961200000000, 0.0000000000000000, -0.0088720700000000 ] - [ -0.0094068400000000, -0.0012603900000000, -0.0080205200000000 ] - [ -0.0085924600000000, 0.0000000000000000, -0.0091839900000000 ] - [ -0.0086021900000000, 0.0000067000000000, -0.0092158200000000 ] - [ -0.0087235100000000, 0.0000000000000000, -0.0093694400000000 ] - [ -0.0086021900000000, -0.0000067000000000, -0.0092158200000000 ] - [ 0.0084482400000000, 0.0000000000000000, 0.0090306900000000 ] - [ 0.0086115700000000, -0.0001505900000000, 0.0092300200000000 ] - [ 0.0086352200000000, 0.0000000000000000, 0.0092793000000000 ] - [ 0.0086115700000000, 0.0001505900000000, 0.0092300200000000 ] - [ 0.0089992300000000, 0.0000000000000000, 0.0088254700000000 ] - [ 0.0087242900000000, 0.0000681500000000, 0.0092622600000000 ] - [ 0.0085629600000000, 0.0000000000000000, 0.0091872600000000 ] - [ 0.0087242900000000, -0.0000681500000000, 0.0092622600000000 ] - [ -0.0043544900000000, -0.0006515900000000, 0.0056290200000000 ] - [ -0.0043544900000000, 0.0006515900000000, 0.0056290200000000 ] - [ -0.0042680400000000, -0.0000815800000000, 0.0052302200000000 ] - [ -0.0042680400000000, 0.0000815800000000, 0.0052302200000000 ] - [ -0.0041212000000000, -0.0001017800000000, 0.0049006300000000 ] - [ -0.0041212000000000, 0.0001017800000000, 0.0049006300000000 ] - [ -0.0040133100000000, 0.0003293400000000, 0.0051378700000000 ] - [ -0.0040133100000000, -0.0003293400000000, 0.0051378700000000 ] - [ 0.0041668000000000, 0.0000667200000000, -0.0053422700000000 ] - [ 0.0041668000000000, -0.0000667200000000, -0.0053422700000000 ] - [ 0.0041876300000000, 0.0005100600000000, -0.0051247100000000 ] - [ 0.0041876300000000, -0.0005100600000000, -0.0051247100000000 ] - [ 0.0052642300000000, -0.0011977200000000, -0.0068451800000000 ] - [ 0.0052642300000000, 0.0011977200000000, -0.0068451800000000 ] - [ 0.0043021300000000, -0.0000834700000000, -0.0051572200000000 ] - [ 0.0043021300000000, 0.0000834700000000, -0.0051572200000000 ] - [ -0.0003176300000000, 0.0000000000000000, 0.0001814400000000 ] - [ 0.0001956100000000, -0.0003103300000000, -0.0001734600000000 ] - [ -0.0002382000000000, 0.0000000000000000, 0.0000781300000000 ] - [ 0.0001956100000000, 0.0003103300000000, -0.0001734600000000 ] - [ -0.0007944900000000, 0.0000000000000000, 0.0003026300000000 ] - [ -0.0006927200000000, -0.0004330000000000, -0.0002494200000000 ] - [ 0.0002269300000000, 0.0000000000000000, -0.0000250800000000 ] - [ -0.0006927200000000, 0.0004330000000000, -0.0002494200000000 ] - [ 0.0753016000000000, 0.0000000000000000, -0.0188932900000000 ] - [ 0.0095840200000000, 0.0004797700000000, -0.0036404000000000 ] - [ 0.0088155100000000, 0.0000000000000000, -0.0034118900000000 ] - [ 0.0095840200000000, -0.0004797700000000, -0.0036404000000000 ] - [ 0.0086213200000000, 0.0000000000000000, -0.0032910100000000 ] - [ 0.0085791000000000, -0.0000286800000000, -0.0032977500000000 ] - [ 0.0087193300000000, 0.0000000000000000, -0.0032767900000000 ] - [ 0.0085791000000000, 0.0000286800000000, -0.0032977500000000 ] - [ -0.0085395300000000, 0.0000000000000000, 0.0033128700000000 ] - [ -0.0086033800000000, 0.0000519000000000, 0.0032343000000000 ] - [ -0.0086796300000000, 0.0000000000000000, 0.0032796500000000 ] - [ -0.0086033800000000, -0.0000519000000000, 0.0032343000000000 ] - [ -0.0101060100000000, 0.0000000000000000, 0.0028417500000000 ] - [ -0.0085330600000000, 0.0000078800000000, 0.0032848100000000 ] - [ -0.0085506600000000, 0.0000000000000000, 0.0032750800000000 ] - [ -0.0085330600000000, -0.0000078800000000, 0.0032848100000000 ] - [ -0.0053691100000000, 0.0000000000000000, 0.0040886000000000 ] - [ -0.0041174500000000, -0.0000500800000000, 0.0050676200000000 ] - [ -0.0042746700000000, 0.0000000000000000, 0.0052286100000000 ] - [ -0.0041174500000000, 0.0000500800000000, 0.0050676200000000 ] - [ -0.0042461700000000, 0.0000000000000000, 0.0053207000000000 ] - [ -0.0042543400000000, -0.0000729100000000, 0.0053075900000000 ] - [ -0.0044776400000000, 0.0000000000000000, 0.0054563700000000 ] - [ -0.0042543400000000, 0.0000729100000000, 0.0053075900000000 ] - [ 0.0047146200000000, 0.0000000000000000, -0.0056076400000000 ] - [ 0.0045690900000000, -0.0003608000000000, -0.0053958500000000 ] - [ 0.0042586100000000, 0.0000000000000000, -0.0052786600000000 ] - [ 0.0045690900000000, 0.0003608000000000, -0.0053958500000000 ] - [ 0.0039851300000000, 0.0000000000000000, -0.0054849600000000 ] - [ 0.0038958000000000, -0.0001694800000000, -0.0050521900000000 ] - [ 0.0042211100000000, 0.0000000000000000, -0.0051956600000000 ] - [ 0.0038958000000000, 0.0001694800000000, -0.0050521900000000 ] - [ -0.0012062300000000, -0.0005793500000000, 0.0002853900000000 ] - [ -0.0012062300000000, 0.0005793500000000, 0.0002853900000000 ] - [ 0.0000698100000000, 0.0000884000000000, -0.0000910900000000 ] - [ 0.0000698100000000, -0.0000884000000000, -0.0000910900000000 ] - [ 0.0001240100000000, 0.0001882700000000, -0.0000155100000000 ] - [ 0.0001240100000000, -0.0001882700000000, -0.0000155100000000 ] - [ 0.0002050700000000, 0.0003096700000000, -0.0001078600000000 ] - [ 0.0002050700000000, -0.0003096700000000, -0.0001078600000000 ] - [ 0.0086280800000000, -0.0001352000000000, -0.0030925500000000 ] - [ 0.0086280800000000, 0.0001352000000000, -0.0030925500000000 ] - [ 0.0085459300000000, 0.0000029300000000, -0.0032456900000000 ] - [ 0.0085459300000000, -0.0000029300000000, -0.0032456900000000 ] - [ 0.0086748200000000, -0.0000596400000000, -0.0032166600000000 ] - [ 0.0086748200000000, 0.0000596400000000, -0.0032166600000000 ] - [ 0.0085381600000000, 0.0000030200000000, -0.0032556900000000 ] - [ 0.0085381600000000, -0.0000030200000000, -0.0032556900000000 ] - [ -0.0086306400000000, -0.0000059500000000, 0.0032379100000000 ] - [ -0.0086306400000000, 0.0000059500000000, 0.0032379100000000 ] - [ -0.0084975800000000, -0.0000000600000000, 0.0032750400000000 ] - [ -0.0084975800000000, 0.0000000600000000, 0.0032750400000000 ] - [ -0.0120024500000000, 0.0037039400000000, 0.0043599900000000 ] - [ -0.0120024500000000, -0.0037039400000000, 0.0043599900000000 ] - [ -0.0084480600000000, -0.0002327700000000, 0.0030370800000000 ] - [ -0.0084480600000000, 0.0002327700000000, 0.0030370800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0081966200000000, 0.0001685000000000, -0.0090529100000000 ] - [ -0.0089092400000000, 0.0001622500000000, -0.0092875700000000 ] - [ -0.0085453100000000, -0.0001047300000000, -0.0091583000000000 ] - [ -0.0085605400000000, -0.0001043700000000, -0.0091781700000000 ] - [ -0.0084133800000000, 0.0002481400000000, -0.0092858300000000 ] - [ -0.0086932700000000, 0.0002481800000000, -0.0090528600000000 ] - [ -0.0085324600000000, -0.0002062300000000, -0.0089575600000000 ] - [ -0.0085752900000000, -0.0002067800000000, -0.0093820500000000 ] - [ 0.0085824700000000, 0.0000314500000000, 0.0092171800000000 ] - [ 0.0085237200000000, 0.0000315100000000, 0.0091189300000000 ] - [ 0.0085336700000000, -0.0000146000000000, 0.0091472000000000 ] - [ 0.0085711300000000, -0.0000143400000000, 0.0091861700000000 ] - [ 0.0025204300000000, 0.0220131300000000, 0.0251249500000000 ] - [ 0.0148377000000000, 0.0227423400000000, -0.0075068000000000 ] - [ 0.0083165400000000, -0.0012055300000000, 0.0105483700000000 ] - [ 0.0087846300000000, -0.0012096700000000, 0.0078086700000000 ] - [ -0.0086333600000000, 0.0042527900000000, -0.0091802100000000 ] - [ -0.0092239600000000, -0.0010132200000000, -0.0099794800000000 ] - [ -0.0085578000000000, -0.0004304700000000, -0.0091670400000000 ] - [ -0.0078915500000000, -0.0010157700000000, -0.0083551200000000 ] - [ -0.0085533300000000, -0.0000108400000000, -0.0091681700000000 ] - [ -0.0085621800000000, 0.0000280800000000, -0.0090969400000000 ] - [ -0.0085530800000000, -0.0000148900000000, -0.0091681800000000 ] - [ -0.0085446000000000, 0.0000284100000000, -0.0092397300000000 ] - [ 0.0085547400000000, 0.0004471200000000, 0.0091673500000000 ] - [ 0.0086359600000000, -0.0001481200000000, 0.0090963100000000 ] - [ 0.0085537500000000, -0.0001876600000000, 0.0091683200000000 ] - [ 0.0084724100000000, -0.0001479700000000, 0.0092394800000000 ] - [ 0.0085597700000000, 0.0002670300000000, 0.0091669200000000 ] - [ 0.0085278000000000, -0.0000693200000000, 0.0091277500000000 ] - [ 0.0085535300000000, -0.0001064000000000, 0.0091688000000000 ] - [ 0.0085790400000000, -0.0000680700000000, 0.0092104100000000 ] - [ -0.0039348800000000, 0.0005321700000000, 0.0046588100000000 ] - [ -0.0045903700000000, 0.0005393400000000, 0.0057512400000000 ] - [ -0.0042718900000000, 0.0000494100000000, 0.0051974300000000 ] - [ -0.0042425400000000, 0.0000512800000000, 0.0052027200000000 ] - [ -0.0040694800000000, -0.0002552200000000, 0.0049263500000000 ] - [ -0.0044462200000000, -0.0002557400000000, 0.0054756200000000 ] - [ -0.0041157200000000, 0.0004705500000000, 0.0052054500000000 ] - [ -0.0044018300000000, 0.0004719000000000, 0.0051957700000000 ] - [ 0.0043488300000000, 0.0000454100000000, -0.0052480100000000 ] - [ 0.0041649100000000, 0.0000461800000000, -0.0051530300000000 ] - [ 0.0041965300000000, 0.0003665500000000, -0.0051605600000000 ] - [ 0.0043158700000000, 0.0003625300000000, -0.0052373400000000 ] - [ 0.0036957400000000, 0.0009566600000000, -0.0038800800000000 ] - [ 0.0048146900000000, 0.0009542200000000, -0.0065208500000000 ] - [ 0.0044063700000000, 0.0001535900000000, -0.0053649500000000 ] - [ 0.0041096000000000, 0.0001535900000000, -0.0050384200000000 ] - [ -0.0000007600000000, 0.0000710700000000, 0.0000003500000000 ] - [ 0.0001935600000000, -0.0003410300000000, -0.0000972200000000 ] - [ -0.0000015000000000, -0.0004698900000000, 0.0000008700000000 ] - [ -0.0001882900000000, -0.0003352100000000, 0.0000945400000000 ] - [ 0.0000031700000000, 0.0012686100000000, -0.0000021700000000 ] - [ -0.0006098900000000, -0.0001379700000000, -0.0009618700000000 ] - [ -0.0000013300000000, -0.0006674500000000, 0.0000008900000000 ] - [ 0.0006128300000000, -0.0001405000000000, 0.0009659600000000 ] - [ 0.0084218100000000, -0.0663690600000000, -0.0025270500000000 ] - [ 0.0091056700000000, 0.0052998100000000, -0.0049881500000000 ] - [ 0.0085935700000000, 0.0014098600000000, -0.0032633700000000 ] - [ 0.0080829900000000, 0.0052146200000000, -0.0015506400000000 ] - [ 0.0085921300000000, -0.0000351500000000, -0.0032598800000000 ] - [ 0.0085633400000000, -0.0000077100000000, -0.0032537800000000 ] - [ 0.0085921900000000, -0.0000061400000000, -0.0032595800000000 ] - [ 0.0086208200000000, -0.0000069500000000, -0.0032659800000000 ] - [ -0.0085923200000000, -0.0003774400000000, 0.0032596800000000 ] - [ -0.0086447400000000, -0.0000250200000000, 0.0032786000000000 ] - [ -0.0085919400000000, 0.0001711800000000, 0.0032601900000000 ] - [ -0.0085397000000000, -0.0000256100000000, 0.0032415800000000 ] - [ -0.0085983400000000, -0.0002568800000000, 0.0032625100000000 ] - [ -0.0085990800000000, -0.0000482600000000, 0.0032757400000000 ] - [ -0.0085920100000000, 0.0000882800000000, 0.0032601000000000 ] - [ -0.0085844500000000, -0.0000495800000000, 0.0032447700000000 ] - [ -0.0042660600000000, 0.0003219000000000, 0.0051955100000000 ] - [ -0.0042920000000000, 0.0001736800000000, 0.0055659000000000 ] - [ -0.0042574900000000, 0.0001013000000000, 0.0052010700000000 ] - [ -0.0042219600000000, 0.0001726800000000, 0.0048363500000000 ] - [ -0.0042581800000000, -0.0001457000000000, 0.0052008700000000 ] - [ -0.0043694500000000, -0.0000552500000000, 0.0051816200000000 ] - [ -0.0042572900000000, 0.0005734300000000, 0.0052004400000000 ] - [ -0.0041450300000000, -0.0000567000000000, 0.0052198900000000 ] - [ 0.0042561200000000, 0.0000169700000000, -0.0052027400000000 ] - [ 0.0044281300000000, -0.0000512000000000, -0.0053585100000000 ] - [ 0.0042577300000000, 0.0001826700000000, -0.0052007700000000 ] - [ 0.0040897800000000, -0.0000469200000000, -0.0050445700000000 ] - [ 0.0042564300000000, -0.0000296600000000, -0.0052018400000000 ] - [ 0.0045753700000000, 0.0001844500000000, -0.0054291600000000 ] - [ 0.0042577400000000, 0.0000288900000000, -0.0052006000000000 ] - [ 0.0039363100000000, 0.0001863700000000, -0.0049701300000000 ] - [ -0.0008842200000000, 0.0008388500000000, -0.0013648400000000 ] - [ 0.0008890800000000, 0.0008572600000000, 0.0013898000000000 ] - [ 0.0001852700000000, -0.0002087200000000, 0.0001613100000000 ] - [ -0.0001843200000000, -0.0002099400000000, -0.0001616600000000 ] - [ 0.0000202500000000, 0.0004669400000000, 0.0000063500000000 ] - [ -0.0000218100000000, 0.0004636600000000, -0.0000059800000000 ] - [ -0.0003317900000000, -0.0006733600000000, 0.0001237000000000 ] - [ 0.0003318500000000, -0.0006734000000000, -0.0001237600000000 ] - [ 0.0084567400000000, -0.0000748800000000, -0.0032152200000000 ] - [ 0.0087250600000000, -0.0000717600000000, -0.0033043500000000 ] - [ 0.0085947100000000, 0.0000999200000000, -0.0032700300000000 ] - [ 0.0085891100000000, 0.0000996200000000, -0.0032498200000000 ] - [ 0.0085333100000000, -0.0000221800000000, -0.0033169100000000 ] - [ 0.0086494700000000, -0.0000230200000000, -0.0032029500000000 ] - [ 0.0085950700000000, 0.0001584300000000, -0.0032698300000000 ] - [ 0.0085886100000000, 0.0001583300000000, -0.0032493100000000 ] - [ -0.0085861000000000, -0.0000340000000000, 0.0032594000000000 ] - [ -0.0085982200000000, -0.0000337500000000, 0.0032601200000000 ] - [ -0.0085918100000000, 0.0000539200000000, 0.0032576000000000 ] - [ -0.0085917800000000, 0.0000540000000000, 0.0032626700000000 ] - [ -0.0123321200000000, 0.0019433500000000, 0.0049830900000000 ] - [ -0.0048243500000000, 0.0019419500000000, 0.0015141600000000 ] - [ -0.0083575500000000, 0.0000348600000000, 0.0032355900000000 ] - [ -0.0088232500000000, 0.0000410600000000, 0.0032814400000000 ]- atom: 57 displacement: [ -0.0060779375141407, 0.0000000000000000, 0.0079409492867163 ] forces: - [ -0.0084074500000000, 0.0001923800000000, -0.0096209700000000 ] - [ -0.0084074500000000, -0.0001923800000000, -0.0096209700000000 ] - [ -0.0085155800000000, -0.0000231700000000, -0.0091525200000000 ] - [ -0.0085155800000000, 0.0000231700000000, -0.0091525200000000 ] - [ -0.0085056800000000, 0.0001089700000000, -0.0092869300000000 ] - [ -0.0085056800000000, -0.0001089700000000, -0.0092869300000000 ] - [ -0.0085171100000000, 0.0000420700000000, -0.0092396100000000 ] - [ -0.0085171100000000, -0.0000420700000000, -0.0092396100000000 ] - [ 0.0085629800000000, 0.0000027000000000, 0.0091669400000000 ] - [ 0.0085629800000000, -0.0000027000000000, 0.0091669400000000 ] - [ 0.0085043400000000, 0.0000390500000000, 0.0090579000000000 ] - [ 0.0085043400000000, -0.0000390500000000, 0.0090579000000000 ] - [ -0.0004235900000000, 0.0199711400000000, 0.0301234100000000 ] - [ -0.0004235900000000, -0.0199711400000000, 0.0301234100000000 ] - [ 0.0083101800000000, -0.0003726900000000, 0.0100875200000000 ] - [ 0.0083101800000000, 0.0003726900000000, 0.0100875200000000 ] - [ -0.0406288300000000, 0.0000000000000000, -0.0053892100000000 ] - [ -0.0096992700000000, 0.0010361900000000, -0.0082197600000000 ] - [ -0.0087677300000000, 0.0000000000000000, -0.0089176300000000 ] - [ -0.0096992700000000, -0.0010361900000000, -0.0082197600000000 ] - [ -0.0085886600000000, 0.0000000000000000, -0.0092309500000000 ] - [ -0.0085923200000000, -0.0000131400000000, -0.0092706800000000 ] - [ -0.0086922400000000, 0.0000000000000000, -0.0093729500000000 ] - [ -0.0085923200000000, 0.0000131400000000, -0.0092706800000000 ] - [ 0.0085768300000000, 0.0000000000000000, 0.0091530700000000 ] - [ 0.0085483500000000, -0.0000669700000000, 0.0090242000000000 ] - [ 0.0085917200000000, 0.0000000000000000, 0.0091517900000000 ] - [ 0.0085483500000000, 0.0000669700000000, 0.0090242000000000 ] - [ 0.0091907100000000, 0.0000000000000000, 0.0090098600000000 ] - [ 0.0087138800000000, 0.0000316200000000, 0.0092901300000000 ] - [ 0.0085865500000000, 0.0000000000000000, 0.0092544900000000 ] - [ 0.0087138800000000, -0.0000316200000000, 0.0092901300000000 ] - [ -0.0044353400000000, -0.0008107800000000, 0.0056126200000000 ] - [ -0.0044353400000000, 0.0008107800000000, 0.0056126200000000 ] - [ -0.0042728100000000, -0.0000257200000000, 0.0051930300000000 ] - [ -0.0042728100000000, 0.0000257200000000, 0.0051930300000000 ] - [ -0.0042715300000000, 0.0000517300000000, 0.0050230700000000 ] - [ -0.0042715300000000, -0.0000517300000000, 0.0050230700000000 ] - [ -0.0042888500000000, 0.0000067100000000, 0.0052126600000000 ] - [ -0.0042888500000000, -0.0000067100000000, 0.0052126600000000 ] - [ 0.0042686700000000, 0.0000930200000000, -0.0052704600000000 ] - [ 0.0042686700000000, -0.0000930200000000, -0.0052704600000000 ] - [ 0.0041316600000000, 0.0004726800000000, -0.0051059000000000 ] - [ 0.0041316600000000, -0.0004726800000000, -0.0051059000000000 ] - [ 0.0045182100000000, 0.0006046500000000, -0.0046752900000000 ] - [ 0.0045182100000000, -0.0006046500000000, -0.0046752900000000 ] - [ 0.0042714400000000, 0.0000263500000000, -0.0053001600000000 ] - [ 0.0042714400000000, -0.0000263500000000, -0.0053001600000000 ] - [ -0.0004838500000000, 0.0000000000000000, 0.0002940400000000 ] - [ 0.0001937200000000, -0.0003576300000000, -0.0000583500000000 ] - [ -0.0001400900000000, 0.0000000000000000, 0.0000792000000000 ] - [ 0.0001937200000000, 0.0003576300000000, -0.0000583500000000 ] - [ 0.0005542700000000, 0.0000000000000000, -0.0006450200000000 ] - [ 0.0000726700000000, 0.0000163000000000, 0.0002612700000000 ] - [ -0.0000133200000000, 0.0000000000000000, -0.0000106600000000 ] - [ 0.0000726700000000, -0.0000163000000000, 0.0002612700000000 ] - [ 0.0626952400000000, 0.0000000000000000, -0.0548642800000000 ] - [ 0.0095190800000000, 0.0016710300000000, -0.0044744300000000 ] - [ 0.0088519800000000, 0.0000000000000000, -0.0034887800000000 ] - [ 0.0095190800000000, -0.0016710300000000, -0.0044744300000000 ] - [ 0.0086348700000000, 0.0000000000000000, -0.0032738900000000 ] - [ 0.0086140100000000, -0.0000224400000000, -0.0032531400000000 ] - [ 0.0086825500000000, 0.0000000000000000, -0.0032659400000000 ] - [ 0.0086140100000000, 0.0000224400000000, -0.0032531400000000 ] - [ -0.0086070900000000, 0.0000000000000000, 0.0035920300000000 ] - [ -0.0085785300000000, 0.0000468700000000, 0.0032785200000000 ] - [ -0.0086623600000000, 0.0000000000000000, 0.0033410100000000 ] - [ -0.0085785300000000, -0.0000468700000000, 0.0032785200000000 ] - [ -0.0091812200000000, 0.0000000000000000, 0.0034895300000000 ] - [ -0.0085766800000000, 0.0000174000000000, 0.0033157400000000 ] - [ -0.0085784200000000, 0.0000000000000000, 0.0032580000000000 ] - [ -0.0085766800000000, -0.0000174000000000, 0.0033157400000000 ] - [ -0.0039567800000000, 0.0000000000000000, 0.0054505200000000 ] - [ -0.0041750900000000, -0.0001237200000000, 0.0051580100000000 ] - [ -0.0042311600000000, 0.0000000000000000, 0.0052042500000000 ] - [ -0.0041750900000000, 0.0001237200000000, 0.0051580100000000 ] - [ -0.0042688800000000, 0.0000000000000000, 0.0052822500000000 ] - [ -0.0041842500000000, -0.0000301600000000, 0.0053000200000000 ] - [ -0.0044607000000000, 0.0000000000000000, 0.0054699000000000 ] - [ -0.0041842500000000, 0.0000301600000000, 0.0053000200000000 ] - [ 0.0047840200000000, 0.0000000000000000, -0.0042811500000000 ] - [ 0.0043859700000000, -0.0000394200000000, -0.0052518400000000 ] - [ 0.0042887200000000, 0.0000000000000000, -0.0052070700000000 ] - [ 0.0043859700000000, 0.0000394200000000, -0.0052518400000000 ] - [ 0.0041438900000000, 0.0000000000000000, -0.0054542400000000 ] - [ 0.0039528800000000, -0.0001719600000000, -0.0050813600000000 ] - [ 0.0042761500000000, 0.0000000000000000, -0.0052516100000000 ] - [ 0.0039528800000000, 0.0001719600000000, -0.0050813600000000 ] - [ 0.0002573300000000, -0.0003135200000000, 0.0008834100000000 ] - [ 0.0002573300000000, 0.0003135200000000, 0.0008834100000000 ] - [ 0.0000057300000000, 0.0000244800000000, 0.0000211200000000 ] - [ 0.0000057300000000, -0.0000244800000000, 0.0000211200000000 ] - [ 0.0000068700000000, 0.0001532000000000, 0.0000130200000000 ] - [ 0.0000068700000000, -0.0001532000000000, 0.0000130200000000 ] - [ 0.0001346300000000, 0.0003156300000000, -0.0000746400000000 ] - [ 0.0001346300000000, -0.0003156300000000, -0.0000746400000000 ] - [ 0.0084778700000000, -0.0001186000000000, -0.0031179100000000 ] - [ 0.0084778700000000, 0.0001186000000000, -0.0031179100000000 ] - [ 0.0085525100000000, 0.0000098700000000, -0.0032779200000000 ] - [ 0.0085525100000000, -0.0000098700000000, -0.0032779200000000 ] - [ 0.0086055000000000, 0.0000085700000000, -0.0030724400000000 ] - [ 0.0086055000000000, -0.0000085700000000, -0.0030724400000000 ] - [ 0.0085545900000000, 0.0000101900000000, -0.0031889800000000 ] - [ 0.0085545900000000, -0.0000101900000000, -0.0031889800000000 ] - [ -0.0085983200000000, -0.0000040200000000, 0.0032708500000000 ] - [ -0.0085983200000000, 0.0000040200000000, 0.0032708500000000 ] - [ -0.0085473200000000, -0.0000020200000000, 0.0033143100000000 ] - [ -0.0085473200000000, 0.0000020200000000, 0.0033143100000000 ] - [ -0.0115478400000000, 0.0036360900000000, 0.0036488500000000 ] - [ -0.0115478400000000, -0.0036360900000000, 0.0036488500000000 ] - [ -0.0083235700000000, -0.0001590100000000, 0.0030484200000000 ] - [ -0.0083235700000000, 0.0001590100000000, 0.0030484200000000 ]- atom: 57 displacement: [ 0.0060779375141407, 0.0000000000000000, -0.0079409492867163 ] forces: - [ -0.0086961200000000, -0.0001851000000000, -0.0087244700000000 ] - [ -0.0086961200000000, 0.0001851000000000, -0.0087244700000000 ] - [ -0.0085910800000000, 0.0000227600000000, -0.0091844800000000 ] - [ -0.0085910800000000, -0.0000227600000000, -0.0091844800000000 ] - [ -0.0086025600000000, -0.0001084900000000, -0.0090533200000000 ] - [ -0.0086025600000000, 0.0001084900000000, -0.0090533200000000 ] - [ -0.0085909400000000, -0.0000416900000000, -0.0091004300000000 ] - [ -0.0085909400000000, 0.0000416900000000, -0.0091004300000000 ] - [ 0.0085437700000000, -0.0000024500000000, 0.0091694500000000 ] - [ 0.0085437700000000, 0.0000024500000000, 0.0091694500000000 ] - [ 0.0086015700000000, -0.0000392200000000, 0.0092770800000000 ] - [ 0.0086015700000000, 0.0000392200000000, 0.0092770800000000 ] - [ 0.0175413900000000, -0.0205186300000000, -0.0120497600000000 ] - [ 0.0175413900000000, 0.0205186300000000, -0.0120497600000000 ] - [ 0.0087984900000000, 0.0003726200000000, 0.0082506800000000 ] - [ 0.0087984900000000, -0.0003726200000000, 0.0082506800000000 ] - [ 0.0242184200000000, 0.0000000000000000, -0.0128019200000000 ] - [ -0.0074021400000000, -0.0010329600000000, -0.0101157900000000 ] - [ -0.0083385700000000, 0.0000000000000000, -0.0094207900000000 ] - [ -0.0074021400000000, 0.0010329600000000, -0.0101157900000000 ] - [ -0.0085181500000000, 0.0000000000000000, -0.0091058900000000 ] - [ -0.0085145300000000, 0.0000125900000000, -0.0090665900000000 ] - [ -0.0084141200000000, 0.0000000000000000, -0.0089639500000000 ] - [ -0.0085145300000000, -0.0000125900000000, -0.0090665900000000 ] - [ 0.0085312100000000, 0.0000000000000000, 0.0091861800000000 ] - [ 0.0085588700000000, 0.0000653700000000, 0.0093113400000000 ] - [ 0.0085156900000000, 0.0000000000000000, 0.0091851500000000 ] - [ 0.0085588700000000, -0.0000653700000000, 0.0093113400000000 ] - [ 0.0079263900000000, 0.0000000000000000, 0.0093227000000000 ] - [ 0.0083927300000000, -0.0000333300000000, 0.0090487500000000 ] - [ 0.0085205800000000, 0.0000000000000000, 0.0090834600000000 ] - [ 0.0083927300000000, 0.0000333300000000, 0.0090487500000000 ] - [ -0.0040809200000000, 0.0007971400000000, 0.0048018800000000 ] - [ -0.0040809200000000, -0.0007971400000000, 0.0048018800000000 ] - [ -0.0042404400000000, 0.0000252600000000, 0.0052149000000000 ] - [ -0.0042404400000000, -0.0000252600000000, 0.0052149000000000 ] - [ -0.0042426700000000, -0.0000517000000000, 0.0053882700000000 ] - [ -0.0042426700000000, 0.0000517000000000, 0.0053882700000000 ] - [ -0.0042268000000000, -0.0000097900000000, 0.0051969600000000 ] - [ -0.0042268000000000, 0.0000097900000000, 0.0051969600000000 ] - [ 0.0042419500000000, -0.0000934100000000, -0.0051374700000000 ] - [ 0.0042419500000000, 0.0000934100000000, -0.0051374700000000 ] - [ 0.0043771100000000, -0.0004665900000000, -0.0052997400000000 ] - [ 0.0043771100000000, 0.0004665900000000, -0.0052997400000000 ] - [ 0.0039874600000000, -0.0005962400000000, -0.0057273700000000 ] - [ 0.0039874600000000, 0.0005962400000000, -0.0057273700000000 ] - [ 0.0042413200000000, -0.0000258500000000, -0.0051088800000000 ] - [ 0.0042413200000000, 0.0000258500000000, -0.0051088800000000 ] - [ 0.0004797300000000, 0.0000000000000000, -0.0002895800000000 ] - [ -0.0001887800000000, 0.0003509500000000, 0.0000576000000000 ] - [ 0.0001371900000000, 0.0000000000000000, -0.0000775400000000 ] - [ -0.0001887800000000, -0.0003509500000000, 0.0000576000000000 ] - [ -0.0005457700000000, 0.0000000000000000, 0.0006357100000000 ] - [ -0.0000658800000000, -0.0000116500000000, -0.0002572600000000 ] - [ 0.0000112100000000, 0.0000000000000000, 0.0000109800000000 ] - [ -0.0000658800000000, 0.0000116500000000, -0.0002572600000000 ] - [ -0.0462942900000000, 0.0000000000000000, 0.0486615500000000 ] - [ 0.0076656800000000, -0.0016804000000000, -0.0020470800000000 ] - [ 0.0083272600000000, 0.0000000000000000, -0.0030286500000000 ] - [ 0.0076656800000000, 0.0016804000000000, -0.0020470800000000 ] - [ 0.0085498600000000, 0.0000000000000000, -0.0032464100000000 ] - [ 0.0085707300000000, 0.0000223500000000, -0.0032673800000000 ] - [ 0.0085020000000000, 0.0000000000000000, -0.0032542300000000 ] - [ 0.0085707300000000, -0.0000223500000000, -0.0032673800000000 ] - [ -0.0085750300000000, 0.0000000000000000, 0.0029309000000000 ] - [ -0.0086051900000000, -0.0000463500000000, 0.0032418000000000 ] - [ -0.0085222200000000, 0.0000000000000000, 0.0031792100000000 ] - [ -0.0086051900000000, 0.0000463500000000, 0.0032418000000000 ] - [ -0.0080137100000000, 0.0000000000000000, 0.0030438000000000 ] - [ -0.0086072700000000, -0.0000160800000000, 0.0032055100000000 ] - [ -0.0086058400000000, 0.0000000000000000, 0.0032621800000000 ] - [ -0.0086072700000000, 0.0000160800000000, 0.0032055100000000 ] - [ -0.0045645900000000, 0.0000000000000000, 0.0049503300000000 ] - [ -0.0043382800000000, 0.0001231300000000, 0.0052497500000000 ] - [ -0.0042814000000000, 0.0000000000000000, 0.0052045700000000 ] - [ -0.0043382800000000, -0.0001231300000000, 0.0052497500000000 ] - [ -0.0042448200000000, 0.0000000000000000, 0.0051259000000000 ] - [ -0.0043281000000000, 0.0000301700000000, 0.0051083900000000 ] - [ -0.0040520500000000, 0.0000000000000000, 0.0049382600000000 ] - [ -0.0043281000000000, -0.0000301700000000, 0.0051083900000000 ] - [ 0.0037389300000000, 0.0000000000000000, -0.0061052500000000 ] - [ 0.0041291000000000, 0.0000370900000000, -0.0051569700000000 ] - [ 0.0042238300000000, 0.0000000000000000, -0.0052007900000000 ] - [ 0.0041291000000000, -0.0000370900000000, -0.0051569700000000 ] - [ 0.0043649700000000, 0.0000000000000000, -0.0049562400000000 ] - [ 0.0045570500000000, 0.0001704600000000, -0.0053251600000000 ] - [ 0.0042373100000000, 0.0000000000000000, -0.0051564600000000 ] - [ 0.0045570500000000, -0.0001704600000000, -0.0053251600000000 ] - [ -0.0002587400000000, 0.0003062400000000, -0.0008715500000000 ] - [ -0.0002587400000000, -0.0003062400000000, -0.0008715500000000 ] - [ -0.0000050300000000, -0.0000249600000000, -0.0000205100000000 ] - [ -0.0000050300000000, 0.0000249600000000, -0.0000205100000000 ] - [ -0.0000083600000000, -0.0001522500000000, -0.0000129900000000 ] - [ -0.0000083600000000, 0.0001522500000000, -0.0000129900000000 ] - [ -0.0001345300000000, -0.0003154800000000, 0.0000744800000000 ] - [ -0.0001345300000000, 0.0003154800000000, 0.0000744800000000 ] - [ 0.0087046800000000, 0.0001155100000000, -0.0034017900000000 ] - [ 0.0087046800000000, -0.0001155100000000, -0.0034017900000000 ] - [ 0.0086321900000000, -0.0000094700000000, -0.0032428400000000 ] - [ 0.0086321900000000, 0.0000094700000000, -0.0032428400000000 ] - [ 0.0085793500000000, -0.0000111700000000, -0.0034447600000000 ] - [ 0.0085793500000000, 0.0000111700000000, -0.0034447600000000 ] - [ 0.0086302100000000, -0.0000099000000000, -0.0033307300000000 ] - [ 0.0086302100000000, 0.0000099000000000, -0.0033307300000000 ] - [ -0.0085868200000000, 0.0000037000000000, 0.0032497100000000 ] - [ -0.0085868200000000, -0.0000037000000000, 0.0032497100000000 ] - [ -0.0086371900000000, 0.0000020900000000, 0.0032064700000000 ] - [ -0.0086371900000000, -0.0000020900000000, 0.0032064700000000 ] - [ -0.0055982500000000, -0.0036815300000000, 0.0028664700000000 ] - [ -0.0055982500000000, 0.0036815300000000, 0.0028664700000000 ] - [ -0.0088600600000000, 0.0001607300000000, 0.0034712300000000 ] - [ -0.0088600600000000, -0.0001607300000000, 0.0034712300000000 ]