# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7ed953c-d006-4367-8d27-a2031caf788b/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 TmBrO / P4/nmm (129) / materials id 754969](https://mdr.nims.go.jp/datasets/28078940-15de-4e01-a842-88e498c94c37) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.738705210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.738705210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.466100320000001 ] # c points: - symbol: Tm # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.130648030000000 ] mass: 168.934210 - symbol: Tm # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.869351970000000 ] mass: 168.934210 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.676699730000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.323300270000000 ] mass: 79.904000 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.267472278190128, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.267472278190128, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118118137300787 ] # c*unit_cell: lattice: - [ 3.738705210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.738705210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.466100320000001 ] # c points: - symbol: Tm # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.130648030000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.869351970000000 ] mass: 168.934210 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.676699730000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.323300270000000 ] mass: 79.904000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6supercell: lattice: - [ 11.216115630000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.216115630000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.932200640000001 ] # c points: - symbol: Tm # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.065324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.065324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.065324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.065324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.065324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.065324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.065324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.065324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.065324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.565324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.565324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.565324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.565324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.565324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.565324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.565324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.565324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.565324015000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.434675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.434675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.434675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.434675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.434675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.434675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.434675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.434675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.434675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.934675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.934675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.934675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.934675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.934675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.934675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.934675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.934675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.934675985000000 ] mass: 168.934210 reduced_to: 19 - symbol: Br # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.338349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.338349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.338349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.338349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.338349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.338349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.338349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.338349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.338349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.838349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.838349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.838349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.838349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.838349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.838349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.838349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.838349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.838349865000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.161650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.161650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.161650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.161650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.161650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.161650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.161650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.161650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.161650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.661650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.661650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.661650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.661650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.661650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.661650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.661650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.661650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.661650135000000 ] mass: 79.904000 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (Tm) - [ 4.253040030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.253040030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691523420000000 ]- # 2 (Tm) - [ 4.253040030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.253040030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691523420000000 ]- # 3 (Br) - [ -1.470894150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.470894150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.801066960000000 ]- # 4 (Br) - [ -1.470894150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.470894150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.801066960000000 ]- # 5 (O) - [ -2.782145880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.782145880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.890456460000000 ]- # 6 (O) - [ -2.782145880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.782145880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.890456460000000 ]dielectric_constant: - [ 4.506151600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.506151600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.689282550000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1475036700000000, 0.0000000000000000, 0.0005769500000000 ] - [ 0.0287008000000000, 0.0000000000000000, 0.0018430200000000 ] - [ 0.0283924600000000, 0.0000000000000000, -0.0036470100000000 ] - [ -0.0088116600000000, -0.0000553400000000, -0.0009290600000000 ] - [ 0.0044101000000000, 0.0037021500000000, -0.0022699600000000 ] - [ 0.0044249900000000, -0.0036941000000000, 0.0004383800000000 ] - [ -0.0088116600000000, 0.0000553400000000, -0.0009290600000000 ] - [ 0.0044101000000000, -0.0037021500000000, -0.0022699600000000 ] - [ 0.0044249900000000, 0.0036941000000000, 0.0004383800000000 ] - [ -0.0003092400000000, 0.0000000000000000, -0.0009248400000000 ] - [ 0.0001513600000000, 0.0000000000000000, -0.0008499200000000 ] - [ 0.0001577300000000, 0.0000000000000000, -0.0009977300000000 ] - [ -0.0002637700000000, 0.0000004500000000, -0.0009214900000000 ] - [ 0.0001288600000000, 0.0000238400000000, -0.0008143400000000 ] - [ 0.0001385400000000, -0.0000047700000000, -0.0010357700000000 ] - [ -0.0002637700000000, -0.0000004500000000, -0.0009214900000000 ] - [ 0.0001288600000000, -0.0000238400000000, -0.0008143400000000 ] - [ 0.0001385400000000, 0.0000047700000000, -0.0010357700000000 ] - [ -0.0005976700000000, -0.0000345000000000, 0.0016599700000000 ] - [ 0.0011955200000000, 0.0000042900000000, 0.0009165800000000 ] - [ -0.0005979200000000, 0.0000418600000000, 0.0001808800000000 ] - [ -0.0005976700000000, 0.0000345000000000, 0.0016599700000000 ] - [ 0.0011955200000000, -0.0000042900000000, 0.0009165800000000 ] - [ -0.0005979200000000, -0.0000418600000000, 0.0001808800000000 ] - [ -0.0005656700000000, 0.0000000000000000, 0.0012542700000000 ] - [ 0.0011787000000000, 0.0000000000000000, 0.0009247100000000 ] - [ -0.0005868900000000, 0.0000000000000000, 0.0005958800000000 ] - [ -0.0008855500000000, -0.0189434800000000, -0.0119940500000000 ] - [ 0.0066890700000000, -0.0000096500000000, 0.0009195600000000 ] - [ -0.0008304500000000, 0.0187597600000000, 0.0137304500000000 ] - [ -0.0008855500000000, 0.0189434800000000, -0.0119940500000000 ] - [ 0.0066890700000000, 0.0000096500000000, 0.0009195600000000 ] - [ -0.0008304500000000, -0.0187597600000000, 0.0137304500000000 ] - [ -0.0011877900000000, 0.0000000000000000, -0.0001766000000000 ] - [ 0.0024423600000000, 0.0000000000000000, 0.0009245000000000 ] - [ -0.0011990000000000, 0.0000000000000000, 0.0020211200000000 ] - [ 0.0006255500000000, 0.0000000000000000, -0.0005040200000000 ] - [ -0.0003296600000000, 0.0000000000000000, -0.0008858800000000 ] - [ -0.0003288200000000, 0.0000000000000000, -0.0001248900000000 ] - [ 0.0005065100000000, -0.0000005500000000, -0.0005053200000000 ] - [ -0.0002837500000000, -0.0001584400000000, -0.0008424700000000 ] - [ -0.0002847700000000, 0.0001574100000000, -0.0001635800000000 ] - [ 0.0005065100000000, 0.0000005500000000, -0.0005053200000000 ] - [ -0.0002837500000000, 0.0001584400000000, -0.0008424700000000 ] - [ -0.0002847700000000, -0.0001574100000000, -0.0001635800000000 ] - [ 0.0036020000000000, 0.0000000000000000, -0.0004934700000000 ] - [ -0.0017859800000000, 0.0000000000000000, 0.0007732700000000 ] - [ -0.0017867300000000, 0.0000000000000000, -0.0017776400000000 ] - [ 0.0015674500000000, -0.0000004200000000, -0.0005046600000000 ] - [ -0.0007795400000000, -0.0005098800000000, -0.0001605100000000 ] - [ -0.0007820100000000, 0.0005071800000000, -0.0008502000000000 ] - [ 0.0015674500000000, 0.0000004200000000, -0.0005046600000000 ] - [ -0.0007795400000000, 0.0005098800000000, -0.0001605100000000 ] - [ -0.0007820100000000, -0.0005071800000000, -0.0008502000000000 ] - [ 0.0019467000000000, 0.0028269000000000, 0.0014035700000000 ] - [ -0.0030194500000000, 0.0000059500000000, 0.0005007300000000 ] - [ 0.0017749500000000, -0.0029329100000000, -0.0003294200000000 ] - [ 0.0019467000000000, -0.0028269000000000, 0.0014035700000000 ] - [ -0.0030194500000000, -0.0000059500000000, 0.0005007300000000 ] - [ 0.0017749500000000, 0.0029329100000000, -0.0003294200000000 ] - [ 0.0005569000000000, 0.0000000000000000, 0.0008483300000000 ] - [ -0.0010715000000000, 0.0000000000000000, 0.0005052000000000 ] - [ 0.0005547800000000, 0.0000000000000000, 0.0001603100000000 ] - [ 0.0000826100000000, 0.0000013700000000, 0.0005233600000000 ] - [ -0.0001656300000000, -0.0000011100000000, 0.0005038500000000 ] - [ 0.0000829600000000, -0.0000015400000000, 0.0004853800000000 ] - [ 0.0000826100000000, -0.0000013700000000, 0.0005233600000000 ] - [ -0.0001656300000000, 0.0000011100000000, 0.0005038500000000 ] - [ 0.0000829600000000, 0.0000015400000000, 0.0004853800000000 ] - [ 0.0000612800000000, 0.0000000000000000, 0.0005149400000000 ] - [ -0.0001205300000000, 0.0000000000000000, 0.0005052100000000 ] - [ 0.0000621900000000, 0.0000000000000000, 0.0004977200000000 ] - [ 0.0197081400000000, 0.0000712300000000, 0.0000520500000000 ] - [ -0.0062076400000000, 0.0047670500000000, 0.0020270500000000 ] - [ -0.0061832200000000, -0.0047275500000000, -0.0020190900000000 ] - [ 0.0197081400000000, -0.0000712300000000, 0.0000520500000000 ] - [ -0.0062076400000000, -0.0047670500000000, 0.0020270500000000 ] - [ -0.0061832200000000, 0.0047275500000000, -0.0020190900000000 ] - [ 0.0020506200000000, 0.0000000000000000, -0.0000088200000000 ] - [ -0.0009873600000000, 0.0000000000000000, 0.0010610300000000 ] - [ -0.0009952400000000, 0.0000000000000000, -0.0010640000000000 ] - [ 0.0002898300000000, -0.0000009100000000, 0.0000018800000000 ] - [ -0.0001443600000000, 0.0000426500000000, -0.0002334300000000 ] - [ -0.0001440600000000, -0.0000448800000000, 0.0002350000000000 ] - [ 0.0002898300000000, 0.0000009100000000, 0.0000018800000000 ] - [ -0.0001443600000000, -0.0000426500000000, -0.0002334300000000 ] - [ -0.0001440600000000, 0.0000448800000000, 0.0002350000000000 ] - [ 0.0002266800000000, 0.0000000000000000, 0.0000007500000000 ] - [ -0.0001182600000000, 0.0000000000000000, -0.0002390100000000 ] - [ -0.0001187100000000, 0.0000000000000000, 0.0002408800000000 ] - [ 0.0364845300000000, 0.0000000000000000, -0.0160725200000000 ] - [ -0.0079579600000000, 0.0000000000000000, 0.0000096500000000 ] - [ 0.0341483200000000, 0.0000000000000000, 0.0145175900000000 ] - [ 0.0022391300000000, -0.0022028400000000, -0.0002086500000000 ] - [ -0.0036237600000000, -0.0000077500000000, -0.0000033100000000 ] - [ 0.0022107400000000, 0.0022027000000000, 0.0001973500000000 ] - [ 0.0022391300000000, 0.0022028400000000, -0.0002086500000000 ] - [ -0.0036237600000000, 0.0000077500000000, -0.0000033100000000 ] - [ 0.0022107400000000, -0.0022027000000000, 0.0001973500000000 ] - [ 0.0001974300000000, 0.0000000000000000, -0.0000985100000000 ] - [ -0.0003918300000000, 0.0000000000000000, 0.0000011500000000 ] - [ 0.0001952800000000, 0.0000000000000000, 0.0001014300000000 ] - [ 0.0001553400000000, -0.0000324200000000, -0.0000818500000000 ] - [ -0.0003226600000000, -0.0000009100000000, 0.0000013200000000 ] - [ 0.0001544100000000, 0.0000316200000000, 0.0000832600000000 ] - [ 0.0001553400000000, 0.0000324200000000, -0.0000818500000000 ] - [ -0.0003226600000000, 0.0000009100000000, 0.0000013200000000 ] - [ 0.0001544100000000, -0.0000316200000000, 0.0000832600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1400647100000000 ] - [ -0.0027968200000000, 0.0000000000000000, -0.0104414300000000 ] - [ 0.0027968200000000, 0.0000000000000000, -0.0104414300000000 ] - [ 0.0000000000000000, -0.0027968200000000, -0.0104414300000000 ] - [ 0.0013586700000000, 0.0013586700000000, -0.0060644000000000 ] - [ -0.0013586700000000, 0.0013586700000000, -0.0060644000000000 ] - [ 0.0000000000000000, 0.0027968200000000, -0.0104414300000000 ] - [ 0.0013586700000000, -0.0013586700000000, -0.0060644000000000 ] - [ -0.0013586700000000, -0.0013586700000000, -0.0060644000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016156100000000 ] - [ -0.0000619200000000, 0.0000000000000000, 0.0007800000000000 ] - [ 0.0000619200000000, 0.0000000000000000, 0.0007800000000000 ] - [ 0.0000000000000000, -0.0000619200000000, 0.0007800000000000 ] - [ -0.0001078100000000, -0.0001078100000000, 0.0005335900000000 ] - [ 0.0001078100000000, -0.0001078100000000, 0.0005335900000000 ] - [ 0.0000000000000000, 0.0000619200000000, 0.0007800000000000 ] - [ -0.0001078100000000, 0.0001078100000000, 0.0005335900000000 ] - [ 0.0001078100000000, 0.0001078100000000, 0.0005335900000000 ] - [ 0.0007497400000000, -0.0007497400000000, 0.0029624100000000 ] - [ 0.0000000000000000, -0.0003273500000000, 0.0022223900000000 ] - [ -0.0007497400000000, -0.0007497400000000, 0.0029624100000000 ] - [ 0.0007497400000000, 0.0007497400000000, 0.0029624100000000 ] - [ 0.0000000000000000, 0.0003273500000000, 0.0022223900000000 ] - [ -0.0007497400000000, 0.0007497400000000, 0.0029624100000000 ] - [ 0.0003273500000000, 0.0000000000000000, 0.0022223900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020448300000000 ] - [ -0.0003273500000000, 0.0000000000000000, 0.0022223900000000 ] - [ -0.0128292600000000, 0.0128292600000000, 0.0072434800000000 ] - [ 0.0000000000000000, 0.0010972400000000, -0.0001061800000000 ] - [ 0.0128292600000000, 0.0128292600000000, 0.0072434800000000 ] - [ -0.0128292600000000, -0.0128292600000000, 0.0072434800000000 ] - [ 0.0000000000000000, -0.0010972400000000, -0.0001061800000000 ] - [ 0.0128292600000000, -0.0128292600000000, 0.0072434800000000 ] - [ -0.0010972400000000, 0.0000000000000000, -0.0001061800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004827300000000 ] - [ 0.0010972400000000, 0.0000000000000000, -0.0001061800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018388700000000 ] - [ -0.0002836900000000, 0.0000000000000000, -0.0009586800000000 ] - [ 0.0002836900000000, 0.0000000000000000, -0.0009586800000000 ] - [ 0.0000000000000000, -0.0002836900000000, -0.0009586800000000 ] - [ -0.0001490500000000, -0.0001490500000000, -0.0008194500000000 ] - [ 0.0001490500000000, -0.0001490500000000, -0.0008194500000000 ] - [ 0.0000000000000000, 0.0002836900000000, -0.0009586800000000 ] - [ -0.0001490500000000, 0.0001490500000000, -0.0008194500000000 ] - [ 0.0001490500000000, 0.0001490500000000, -0.0008194500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028059200000000 ] - [ 0.0011317300000000, 0.0000000000000000, -0.0006819900000000 ] - [ -0.0011317300000000, 0.0000000000000000, -0.0006819900000000 ] - [ 0.0000000000000000, 0.0011317300000000, -0.0006819900000000 ] - [ 0.0005317800000000, 0.0005317800000000, -0.0005245700000000 ] - [ -0.0005317800000000, 0.0005317800000000, -0.0005245700000000 ] - [ 0.0000000000000000, -0.0011317300000000, -0.0006819900000000 ] - [ 0.0005317800000000, -0.0005317800000000, -0.0005245700000000 ] - [ -0.0005317800000000, -0.0005317800000000, -0.0005245700000000 ] - [ -0.0015524700000000, 0.0015524700000000, 0.0055456600000000 ] - [ 0.0000000000000000, -0.0005970700000000, 0.0016690400000000 ] - [ 0.0015524700000000, 0.0015524700000000, 0.0055456600000000 ] - [ -0.0015524700000000, -0.0015524700000000, 0.0055456600000000 ] - [ 0.0000000000000000, 0.0005970700000000, 0.0016690400000000 ] - [ 0.0015524700000000, -0.0015524700000000, 0.0055456600000000 ] - [ 0.0005970700000000, 0.0000000000000000, 0.0016690400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009495900000000 ] - [ -0.0005970700000000, 0.0000000000000000, 0.0016690400000000 ] - [ 0.0001073700000000, -0.0001073700000000, -0.0000956500000000 ] - [ 0.0000000000000000, -0.0000301600000000, 0.0000633800000000 ] - [ -0.0001073700000000, -0.0001073700000000, -0.0000956500000000 ] - [ 0.0001073700000000, 0.0001073700000000, -0.0000956500000000 ] - [ 0.0000000000000000, 0.0000301600000000, 0.0000633800000000 ] - [ -0.0001073700000000, 0.0001073700000000, -0.0000956500000000 ] - [ 0.0000301600000000, 0.0000000000000000, 0.0000633800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001212800000000 ] - [ -0.0000301600000000, 0.0000000000000000, 0.0000633800000000 ] - [ 0.0000000000000000, 0.0204430000000000, 0.0304361500000000 ] - [ 0.0025949000000000, -0.0020471600000000, 0.0033186800000000 ] - [ -0.0025949000000000, -0.0020471600000000, 0.0033186800000000 ] - [ 0.0000000000000000, -0.0204430000000000, 0.0304361500000000 ] - [ 0.0025949000000000, 0.0020471600000000, 0.0033186800000000 ] - [ -0.0025949000000000, 0.0020471600000000, 0.0033186800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008161200000000 ] - [ 0.0007353200000000, 0.0000000000000000, 0.0016054200000000 ] - [ -0.0007353200000000, 0.0000000000000000, 0.0016054200000000 ] - [ 0.0000000000000000, 0.0002807000000000, -0.0015245300000000 ] - [ -0.0001027300000000, 0.0000766700000000, -0.0011297700000000 ] - [ 0.0001027300000000, 0.0000766700000000, -0.0011297700000000 ] - [ 0.0000000000000000, -0.0002807000000000, -0.0015245300000000 ] - [ -0.0001027300000000, -0.0000766700000000, -0.0011297700000000 ] - [ 0.0001027300000000, -0.0000766700000000, -0.0011297700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010877800000000 ] - [ -0.0000426800000000, 0.0000000000000000, -0.0009714000000000 ] - [ 0.0000426800000000, 0.0000000000000000, -0.0009714000000000 ] - [ -0.0204430000000000, 0.0000000000000000, 0.0304361500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008161200000000 ] - [ 0.0204430000000000, 0.0000000000000000, 0.0304361500000000 ] - [ 0.0020471600000000, 0.0025949000000000, 0.0033186800000000 ] - [ 0.0000000000000000, 0.0007353200000000, 0.0016054200000000 ] - [ -0.0020471600000000, 0.0025949000000000, 0.0033186800000000 ] - [ 0.0020471600000000, -0.0025949000000000, 0.0033186800000000 ] - [ 0.0000000000000000, -0.0007353200000000, 0.0016054200000000 ] - [ -0.0020471600000000, -0.0025949000000000, 0.0033186800000000 ] - [ -0.0002807000000000, 0.0000000000000000, -0.0015245300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010877800000000 ] - [ 0.0002807000000000, 0.0000000000000000, -0.0015245300000000 ] - [ -0.0000766700000000, -0.0001027300000000, -0.0011297700000000 ] - [ 0.0000000000000000, -0.0000426800000000, -0.0009714000000000 ] - [ 0.0000766700000000, -0.0001027300000000, -0.0011297700000000 ] - [ -0.0000766700000000, 0.0001027300000000, -0.0011297700000000 ] - [ 0.0000000000000000, 0.0000426800000000, -0.0009714000000000 ] - [ 0.0000766700000000, 0.0001027300000000, -0.0011297700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1402877600000000 ] - [ 0.0027087200000000, 0.0000000000000000, 0.0085393700000000 ] - [ -0.0027087200000000, 0.0000000000000000, 0.0085393700000000 ] - [ 0.0000000000000000, 0.0027087200000000, 0.0085393700000000 ] - [ -0.0013490000000000, -0.0013490000000000, 0.0041979700000000 ] - [ 0.0013490000000000, -0.0013490000000000, 0.0041979700000000 ] - [ 0.0000000000000000, -0.0027087200000000, 0.0085393700000000 ] - [ -0.0013490000000000, 0.0013490000000000, 0.0041979700000000 ] - [ 0.0013490000000000, 0.0013490000000000, 0.0041979700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034363400000000 ] - [ 0.0000790600000000, 0.0000000000000000, -0.0026167800000000 ] - [ -0.0000790600000000, 0.0000000000000000, -0.0026167800000000 ] - [ 0.0000000000000000, 0.0000790600000000, -0.0026167800000000 ] - [ 0.0001116200000000, 0.0001116200000000, -0.0023668400000000 ] - [ -0.0001116200000000, 0.0001116200000000, -0.0023668400000000 ] - [ 0.0000000000000000, -0.0000790600000000, -0.0026167800000000 ] - [ 0.0001116200000000, -0.0001116200000000, -0.0023668400000000 ] - [ -0.0001116200000000, -0.0001116200000000, -0.0023668400000000 ] - [ -0.0007355100000000, 0.0007355100000000, -0.0011203000000000 ] - [ 0.0000000000000000, 0.0003319500000000, -0.0003785100000000 ] - [ 0.0007355100000000, 0.0007355100000000, -0.0011203000000000 ] - [ -0.0007355100000000, -0.0007355100000000, -0.0011203000000000 ] - [ 0.0000000000000000, -0.0003319500000000, -0.0003785100000000 ] - [ 0.0007355100000000, -0.0007355100000000, -0.0011203000000000 ] - [ -0.0003319500000000, 0.0000000000000000, -0.0003785100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002092500000000 ] - [ 0.0003319500000000, 0.0000000000000000, -0.0003785100000000 ] - [ 0.0129095500000000, -0.0129095500000000, -0.0053878700000000 ] - [ 0.0000000000000000, -0.0011004100000000, 0.0019494600000000 ] - [ -0.0129095500000000, -0.0129095500000000, -0.0053878700000000 ] - [ 0.0129095500000000, 0.0129095500000000, -0.0053878700000000 ] - [ 0.0000000000000000, 0.0011004100000000, 0.0019494600000000 ] - [ -0.0129095500000000, 0.0129095500000000, -0.0053878700000000 ] - [ 0.0011004100000000, 0.0000000000000000, 0.0019494600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023344400000000 ] - [ -0.0011004100000000, 0.0000000000000000, 0.0019494600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008141200000000 ] - [ 0.0002797900000000, 0.0000000000000000, -0.0000416500000000 ] - [ -0.0002797900000000, 0.0000000000000000, -0.0000416500000000 ] - [ 0.0000000000000000, 0.0002797900000000, -0.0000416500000000 ] - [ 0.0001481400000000, 0.0001481400000000, -0.0001801900000000 ] - [ -0.0001481400000000, 0.0001481400000000, -0.0001801900000000 ] - [ 0.0000000000000000, -0.0002797900000000, -0.0000416500000000 ] - [ 0.0001481400000000, -0.0001481400000000, -0.0001801900000000 ] - [ -0.0001481400000000, -0.0001481400000000, -0.0001801900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018789400000000 ] - [ -0.0011309400000000, 0.0000000000000000, -0.0003273300000000 ] - [ 0.0011309400000000, 0.0000000000000000, -0.0003273300000000 ] - [ 0.0000000000000000, -0.0011309400000000, -0.0003273300000000 ] - [ -0.0005288500000000, -0.0005288500000000, -0.0004790800000000 ] - [ 0.0005288500000000, -0.0005288500000000, -0.0004790800000000 ] - [ 0.0000000000000000, 0.0011309400000000, -0.0003273300000000 ] - [ -0.0005288500000000, 0.0005288500000000, -0.0004790800000000 ] - [ 0.0005288500000000, 0.0005288500000000, -0.0004790800000000 ] - [ 0.0015835400000000, -0.0015835400000000, -0.0045011700000000 ] - [ 0.0000000000000000, 0.0005927700000000, -0.0006624300000000 ] - [ -0.0015835400000000, -0.0015835400000000, -0.0045011700000000 ] - [ 0.0015835400000000, 0.0015835400000000, -0.0045011700000000 ] - [ 0.0000000000000000, -0.0005927700000000, -0.0006624300000000 ] - [ -0.0015835400000000, 0.0015835400000000, -0.0045011700000000 ] - [ -0.0005927700000000, 0.0000000000000000, -0.0006624300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000535200000000 ] - [ 0.0005927700000000, 0.0000000000000000, -0.0006624300000000 ] - [ -0.0001101000000000, 0.0001101000000000, 0.0010958200000000 ] - [ 0.0000000000000000, 0.0000304100000000, 0.0009328100000000 ] - [ 0.0001101000000000, 0.0001101000000000, 0.0010958200000000 ] - [ -0.0001101000000000, -0.0001101000000000, 0.0010958200000000 ] - [ 0.0000000000000000, -0.0000304100000000, 0.0009328100000000 ] - [ 0.0001101000000000, -0.0001101000000000, 0.0010958200000000 ] - [ -0.0000304100000000, 0.0000000000000000, 0.0009328100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008750400000000 ] - [ 0.0000304100000000, 0.0000000000000000, 0.0009328100000000 ] - [ 0.0000000000000000, -0.0215641700000000, -0.0309634900000000 ] - [ -0.0025851000000000, 0.0020250900000000, -0.0033046300000000 ] - [ 0.0025851000000000, 0.0020250900000000, -0.0033046300000000 ] - [ 0.0000000000000000, 0.0215641700000000, -0.0309634900000000 ] - [ -0.0025851000000000, -0.0020250900000000, -0.0033046300000000 ] - [ 0.0025851000000000, -0.0020250900000000, -0.0033046300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008224100000000 ] - [ -0.0007274500000000, 0.0000000000000000, -0.0016017600000000 ] - [ 0.0007274500000000, 0.0000000000000000, -0.0016017600000000 ] - [ 0.0000000000000000, -0.0002776200000000, 0.0015158300000000 ] - [ 0.0001019500000000, -0.0000735400000000, 0.0011271600000000 ] - [ -0.0001019500000000, -0.0000735400000000, 0.0011271600000000 ] - [ 0.0000000000000000, 0.0002776200000000, 0.0015158300000000 ] - [ 0.0001019500000000, 0.0000735400000000, 0.0011271600000000 ] - [ -0.0001019500000000, 0.0000735400000000, 0.0011271600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010853100000000 ] - [ 0.0000405000000000, 0.0000000000000000, 0.0009700800000000 ] - [ -0.0000405000000000, 0.0000000000000000, 0.0009700800000000 ] - [ 0.0215641700000000, 0.0000000000000000, -0.0309634900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008224100000000 ] - [ -0.0215641700000000, 0.0000000000000000, -0.0309634900000000 ] - [ -0.0020250900000000, -0.0025851000000000, -0.0033046300000000 ] - [ 0.0000000000000000, -0.0007274500000000, -0.0016017600000000 ] - [ 0.0020250900000000, -0.0025851000000000, -0.0033046300000000 ] - [ -0.0020250900000000, 0.0025851000000000, -0.0033046300000000 ] - [ 0.0000000000000000, 0.0007274500000000, -0.0016017600000000 ] - [ 0.0020250900000000, 0.0025851000000000, -0.0033046300000000 ] - [ 0.0002776200000000, 0.0000000000000000, 0.0015158300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010853100000000 ] - [ -0.0002776200000000, 0.0000000000000000, 0.0015158300000000 ] - [ 0.0000735400000000, 0.0001019500000000, 0.0011271600000000 ] - [ 0.0000000000000000, 0.0000405000000000, 0.0009700800000000 ] - [ -0.0000735400000000, 0.0001019500000000, 0.0011271600000000 ] - [ 0.0000735400000000, -0.0001019500000000, 0.0011271600000000 ] - [ 0.0000000000000000, -0.0000405000000000, 0.0009700800000000 ] - [ -0.0000735400000000, -0.0001019500000000, 0.0011271600000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006239600000000, 0.0000000000000000, -0.0009261400000000 ] - [ -0.0003252100000000, 0.0000000000000000, -0.0006476200000000 ] - [ -0.0003332900000000, 0.0000000000000000, -0.0012065000000000 ] - [ 0.0005080000000000, -0.0000023100000000, -0.0009258700000000 ] - [ -0.0002836100000000, -0.0001630100000000, -0.0007825600000000 ] - [ -0.0002865300000000, 0.0001599900000000, -0.0010778000000000 ] - [ 0.0005080000000000, 0.0000023100000000, -0.0009258700000000 ] - [ -0.0002836100000000, 0.0001630100000000, -0.0007825600000000 ] - [ -0.0002865300000000, -0.0001599900000000, -0.0010778000000000 ] - [ 0.0035964800000000, 0.0000000000000000, -0.0009128000000000 ] - [ -0.0017833000000000, 0.0000000000000000, -0.0020568400000000 ] - [ -0.0017855000000000, 0.0000000000000000, 0.0001996000000000 ] - [ 0.0015651800000000, 0.0000046900000000, -0.0009243600000000 ] - [ -0.0007823000000000, -0.0005021600000000, -0.0014574600000000 ] - [ -0.0007769900000000, 0.0005087700000000, -0.0003985900000000 ] - [ 0.0015651800000000, -0.0000046900000000, -0.0009243600000000 ] - [ -0.0007823000000000, 0.0005021600000000, -0.0014574600000000 ] - [ -0.0007769900000000, -0.0005087700000000, -0.0003985900000000 ] - [ 0.0019316200000000, 0.0028300200000000, -0.0005963700000000 ] - [ -0.0030167400000000, 0.0000109000000000, 0.0009161900000000 ] - [ 0.0017881000000000, -0.0029270600000000, 0.0025459700000000 ] - [ 0.0019316200000000, -0.0028300200000000, -0.0005963700000000 ] - [ -0.0030167400000000, -0.0000109000000000, 0.0009161900000000 ] - [ 0.0017881000000000, 0.0029270600000000, 0.0025459700000000 ] - [ 0.0005686900000000, 0.0000000000000000, 0.0015279300000000 ] - [ -0.0010742600000000, 0.0000000000000000, 0.0009271500000000 ] - [ 0.0005452000000000, 0.0000000000000000, 0.0003397500000000 ] - [ 0.0000871800000000, -0.0000027300000000, 0.0010361500000000 ] - [ -0.0001695700000000, -0.0000012200000000, 0.0009305900000000 ] - [ 0.0000818200000000, -0.0000040700000000, 0.0008155500000000 ] - [ 0.0000871800000000, 0.0000027300000000, 0.0010361500000000 ] - [ -0.0001695700000000, 0.0000012200000000, 0.0009305900000000 ] - [ 0.0000818200000000, 0.0000040700000000, 0.0008155500000000 ] - [ 0.0000636100000000, 0.0000000000000000, 0.0009551000000000 ] - [ -0.0001179100000000, 0.0000000000000000, 0.0009291800000000 ] - [ 0.0000557600000000, 0.0000000000000000, 0.0008953700000000 ] - [ -0.0234848300000000, 0.0000000000000000, -0.0007002400000000 ] - [ 0.0069162100000000, 0.0000000000000000, 0.0002285800000000 ] - [ 0.0067909000000000, 0.0000000000000000, -0.0012205700000000 ] - [ -0.0013202200000000, -0.0000146800000000, -0.0005050100000000 ] - [ 0.0003329500000000, 0.0003185400000000, -0.0005364500000000 ] - [ 0.0003338600000000, -0.0003182400000000, -0.0004662300000000 ] - [ -0.0013202200000000, 0.0000146800000000, -0.0005050100000000 ] - [ 0.0003329500000000, -0.0003185400000000, -0.0005364500000000 ] - [ 0.0003338600000000, 0.0003182400000000, -0.0004662300000000 ] - [ -0.0000484000000000, 0.0000000000000000, -0.0004999200000000 ] - [ 0.0000234000000000, 0.0000000000000000, -0.0005011200000000 ] - [ 0.0000256100000000, 0.0000000000000000, -0.0005004600000000 ] - [ -0.0000488700000000, 0.0000023700000000, -0.0005016800000000 ] - [ 0.0000269400000000, 0.0000031100000000, -0.0005008900000000 ] - [ 0.0000256800000000, -0.0000021000000000, -0.0005059000000000 ] - [ -0.0000488700000000, -0.0000023700000000, -0.0005016800000000 ] - [ 0.0000269400000000, -0.0000031100000000, -0.0005008900000000 ] - [ 0.0000256800000000, 0.0000021000000000, -0.0005059000000000 ] - [ 0.0002396400000000, -0.0004009600000000, -0.0001479600000000 ] - [ 0.0001634300000000, -0.0000012700000000, 0.0005025700000000 ] - [ 0.0002377500000000, 0.0003983100000000, 0.0011447500000000 ] - [ 0.0002396400000000, 0.0004009600000000, -0.0001479600000000 ] - [ 0.0001634300000000, 0.0000012700000000, 0.0005025700000000 ] - [ 0.0002377500000000, -0.0003983100000000, 0.0011447500000000 ] - [ -0.0000461700000000, 0.0000000000000000, 0.0004802300000000 ] - [ 0.0000831400000000, 0.0000000000000000, 0.0005038700000000 ] - [ -0.0000425200000000, 0.0000000000000000, 0.0005243200000000 ] - [ -0.0001609600000000, -0.0001113100000000, 0.0006568900000000 ] - [ 0.0003601400000000, -0.0000013000000000, 0.0005006900000000 ] - [ -0.0001581600000000, 0.0001111400000000, 0.0003455300000000 ] - [ -0.0001609600000000, 0.0001113100000000, 0.0006568900000000 ] - [ 0.0003601400000000, 0.0000013000000000, 0.0005006900000000 ] - [ -0.0001581600000000, -0.0001111400000000, 0.0003455300000000 ] - [ -0.0000949700000000, 0.0000000000000000, 0.0006299400000000 ] - [ 0.0002305100000000, 0.0000000000000000, 0.0005019000000000 ] - [ -0.0000919700000000, 0.0000000000000000, 0.0003775100000000 ] - [ -0.0001906800000000, 0.0000021900000000, 0.0000008900000000 ] - [ 0.0001222200000000, -0.0000153100000000, -0.0001342300000000 ] - [ 0.0001251000000000, 0.0000165100000000, 0.0001348000000000 ] - [ -0.0001906800000000, -0.0000021900000000, 0.0000008900000000 ] - [ 0.0001222200000000, 0.0000153100000000, -0.0001342300000000 ] - [ 0.0001251000000000, -0.0000165100000000, 0.0001348000000000 ] - [ -0.0000897600000000, 0.0000000000000000, -0.0000000600000000 ] - [ 0.0000419100000000, 0.0000000000000000, -0.0000486100000000 ] - [ 0.0000411300000000, 0.0000000000000000, 0.0000472600000000 ] - [ -0.0032711900000000, 0.0000188900000000, -0.0000252900000000 ] - [ 0.0024614500000000, -0.0002753100000000, 0.0009470800000000 ] - [ 0.0024617300000000, 0.0002721100000000, -0.0009427400000000 ] - [ -0.0032711900000000, -0.0000188900000000, -0.0000252900000000 ] - [ 0.0024614500000000, 0.0002753100000000, 0.0009470800000000 ] - [ 0.0024617300000000, -0.0002721100000000, -0.0009427400000000 ] - [ -0.0010214000000000, 0.0000000000000000, -0.0000006800000000 ] - [ 0.0004423600000000, 0.0000000000000000, -0.0000764400000000 ] - [ 0.0004434100000000, 0.0000000000000000, 0.0000748600000000 ] - [ -0.0000875800000000, 0.0000000000000000, -0.0001225600000000 ] - [ 0.0001688400000000, 0.0000000000000000, -0.0000007300000000 ] - [ -0.0000899900000000, 0.0000000000000000, 0.0001233200000000 ] - [ -0.0000729800000000, 0.0000837000000000, -0.0001224600000000 ] - [ 0.0001572000000000, -0.0000011100000000, -0.0000002200000000 ] - [ -0.0000717100000000, -0.0000827300000000, 0.0001241600000000 ] - [ -0.0000729800000000, -0.0000837000000000, -0.0001224600000000 ] - [ 0.0001572000000000, 0.0000011100000000, -0.0000002200000000 ] - [ -0.0000717100000000, 0.0000827300000000, 0.0001241600000000 ] - [ 0.0020926500000000, 0.0000000000000000, 0.0068009200000000 ] - [ 0.0016788600000000, 0.0000000000000000, 0.0000047100000000 ] - [ 0.0020971200000000, 0.0000000000000000, -0.0067650900000000 ] - [ -0.0005878800000000, 0.0022416000000000, 0.0012378600000000 ] - [ 0.0007624900000000, 0.0000010300000000, 0.0000014800000000 ] - [ -0.0005804300000000, -0.0022256800000000, -0.0012316700000000 ] - [ -0.0005878800000000, -0.0022416000000000, 0.0012378600000000 ] - [ 0.0007624900000000, -0.0000010300000000, 0.0000014800000000 ] - [ -0.0005804300000000, 0.0022256800000000, -0.0012316700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0022422400000000 ] - [ 0.0003747600000000, 0.0000000000000000, -0.0013766500000000 ] - [ -0.0003747600000000, 0.0000000000000000, -0.0013766500000000 ] - [ 0.0000000000000000, 0.0003747600000000, -0.0013766500000000 ] - [ 0.0003376600000000, 0.0003376600000000, -0.0012419100000000 ] - [ -0.0003376600000000, 0.0003376600000000, -0.0012419100000000 ] - [ 0.0000000000000000, -0.0003747600000000, -0.0013766500000000 ] - [ 0.0003376600000000, -0.0003376600000000, -0.0012419100000000 ] - [ -0.0003376600000000, -0.0003376600000000, -0.0012419100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032439900000000 ] - [ -0.0012721000000000, 0.0000000000000000, -0.0010972600000000 ] - [ 0.0012721000000000, 0.0000000000000000, -0.0010972600000000 ] - [ 0.0000000000000000, -0.0012721000000000, -0.0010972600000000 ] - [ -0.0003440100000000, -0.0003440100000000, -0.0009424700000000 ] - [ 0.0003440100000000, -0.0003440100000000, -0.0009424700000000 ] - [ 0.0000000000000000, 0.0012721000000000, -0.0010972600000000 ] - [ -0.0003440100000000, 0.0003440100000000, -0.0009424700000000 ] - [ 0.0003440100000000, 0.0003440100000000, -0.0009424700000000 ] - [ 0.0009208200000000, -0.0009208200000000, 0.0059673400000000 ] - [ 0.0000000000000000, -0.0003421800000000, 0.0020876800000000 ] - [ -0.0009208200000000, -0.0009208200000000, 0.0059673400000000 ] - [ 0.0009208200000000, 0.0009208200000000, 0.0059673400000000 ] - [ 0.0000000000000000, 0.0003421800000000, 0.0020876800000000 ] - [ -0.0009208200000000, 0.0009208200000000, 0.0059673400000000 ] - [ 0.0003421800000000, 0.0000000000000000, 0.0020876800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013644300000000 ] - [ -0.0003421800000000, 0.0000000000000000, 0.0020876800000000 ] - [ 0.0000178700000000, -0.0000178700000000, 0.0003303800000000 ] - [ 0.0000000000000000, -0.0000115700000000, 0.0004898700000000 ] - [ -0.0000178700000000, -0.0000178700000000, 0.0003303800000000 ] - [ 0.0000178700000000, 0.0000178700000000, 0.0003303800000000 ] - [ 0.0000000000000000, 0.0000115700000000, 0.0004898700000000 ] - [ -0.0000178700000000, 0.0000178700000000, 0.0003303800000000 ] - [ 0.0000115700000000, 0.0000000000000000, 0.0004898700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005543100000000 ] - [ -0.0000115700000000, 0.0000000000000000, 0.0004898700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0407479500000000 ] - [ -0.0007321600000000, 0.0000000000000000, -0.0012698900000000 ] - [ 0.0007321600000000, 0.0000000000000000, -0.0012698900000000 ] - [ 0.0000000000000000, -0.0007321600000000, -0.0012698900000000 ] - [ 0.0000343400000000, 0.0000343400000000, -0.0007320200000000 ] - [ -0.0000343400000000, 0.0000343400000000, -0.0007320200000000 ] - [ 0.0000000000000000, 0.0007321600000000, -0.0012698900000000 ] - [ 0.0000343400000000, -0.0000343400000000, -0.0007320200000000 ] - [ -0.0000343400000000, -0.0000343400000000, -0.0007320200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003453300000000 ] - [ -0.0000009400000000, 0.0000000000000000, -0.0003546400000000 ] - [ 0.0000009400000000, 0.0000000000000000, -0.0003546400000000 ] - [ 0.0000000000000000, -0.0000009400000000, -0.0003546400000000 ] - [ -0.0000023600000000, -0.0000023600000000, -0.0003621800000000 ] - [ 0.0000023600000000, -0.0000023600000000, -0.0003621800000000 ] - [ 0.0000000000000000, 0.0000009400000000, -0.0003546400000000 ] - [ -0.0000023600000000, 0.0000023600000000, -0.0003621800000000 ] - [ 0.0000023600000000, 0.0000023600000000, -0.0003621800000000 ] - [ -0.0006385700000000, 0.0006385700000000, 0.0013378800000000 ] - [ 0.0000000000000000, 0.0000211000000000, 0.0005193000000000 ] - [ 0.0006385700000000, 0.0006385700000000, 0.0013378800000000 ] - [ -0.0006385700000000, -0.0006385700000000, 0.0013378800000000 ] - [ 0.0000000000000000, -0.0000211000000000, 0.0005193000000000 ] - [ 0.0006385700000000, -0.0006385700000000, 0.0013378800000000 ] - [ -0.0000211000000000, 0.0000000000000000, 0.0005193000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004715800000000 ] - [ 0.0000211000000000, 0.0000000000000000, 0.0005193000000000 ] - [ 0.0001569600000000, -0.0001569600000000, 0.0007432600000000 ] - [ 0.0000000000000000, -0.0001265500000000, 0.0006203000000000 ] - [ -0.0001569600000000, -0.0001569600000000, 0.0007432600000000 ] - [ 0.0001569600000000, 0.0001569600000000, 0.0007432600000000 ] - [ 0.0000000000000000, 0.0001265500000000, 0.0006203000000000 ] - [ -0.0001569600000000, 0.0001569600000000, 0.0007432600000000 ] - [ 0.0001265500000000, 0.0000000000000000, 0.0006203000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005423500000000 ] - [ -0.0001265500000000, 0.0000000000000000, 0.0006203000000000 ] - [ 0.0000000000000000, 0.0000836000000000, 0.0004192500000000 ] - [ -0.0001298200000000, 0.0000376000000000, 0.0003843000000000 ] - [ 0.0001298200000000, 0.0000376000000000, 0.0003843000000000 ] - [ 0.0000000000000000, -0.0000836000000000, 0.0004192500000000 ] - [ -0.0001298200000000, -0.0000376000000000, 0.0003843000000000 ] - [ 0.0001298200000000, -0.0000376000000000, 0.0003843000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002688100000000 ] - [ -0.0000324400000000, 0.0000000000000000, 0.0002446500000000 ] - [ 0.0000324400000000, 0.0000000000000000, 0.0002446500000000 ] - [ 0.0000000000000000, -0.0048915000000000, 0.0054656700000000 ] - [ 0.0009692300000000, -0.0001978700000000, -0.0000373500000000 ] - [ -0.0009692300000000, -0.0001978700000000, -0.0000373500000000 ] - [ 0.0000000000000000, 0.0048915000000000, 0.0054656700000000 ] - [ 0.0009692300000000, 0.0001978700000000, -0.0000373500000000 ] - [ -0.0009692300000000, 0.0001978700000000, -0.0000373500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009297600000000 ] - [ 0.0000784200000000, 0.0000000000000000, -0.0003002900000000 ] - [ -0.0000784200000000, 0.0000000000000000, -0.0003002900000000 ] - [ -0.0000836000000000, 0.0000000000000000, 0.0004192500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002688100000000 ] - [ 0.0000836000000000, 0.0000000000000000, 0.0004192500000000 ] - [ -0.0000376000000000, -0.0001298200000000, 0.0003843000000000 ] - [ 0.0000000000000000, -0.0000324400000000, 0.0002446500000000 ] - [ 0.0000376000000000, -0.0001298200000000, 0.0003843000000000 ] - [ -0.0000376000000000, 0.0001298200000000, 0.0003843000000000 ] - [ 0.0000000000000000, 0.0000324400000000, 0.0002446500000000 ] - [ 0.0000376000000000, 0.0001298200000000, 0.0003843000000000 ] - [ 0.0048915000000000, 0.0000000000000000, 0.0054656700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009297600000000 ] - [ -0.0048915000000000, 0.0000000000000000, 0.0054656700000000 ] - [ 0.0001978700000000, 0.0009692300000000, -0.0000373500000000 ] - [ 0.0000000000000000, 0.0000784200000000, -0.0003002900000000 ] - [ -0.0001978700000000, 0.0009692300000000, -0.0000373500000000 ] - [ 0.0001978700000000, -0.0009692300000000, -0.0000373500000000 ] - [ 0.0000000000000000, -0.0000784200000000, -0.0003002900000000 ] - [ -0.0001978700000000, -0.0009692300000000, -0.0000373500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0004119600000000 ] - [ -0.0003894300000000, 0.0000000000000000, -0.0004562300000000 ] - [ 0.0003894300000000, 0.0000000000000000, -0.0004562300000000 ] - [ 0.0000000000000000, -0.0003894300000000, -0.0004562300000000 ] - [ -0.0003401100000000, -0.0003401100000000, -0.0006007600000000 ] - [ 0.0003401100000000, -0.0003401100000000, -0.0006007600000000 ] - [ 0.0000000000000000, 0.0003894300000000, -0.0004562300000000 ] - [ -0.0003401100000000, 0.0003401100000000, -0.0006007600000000 ] - [ 0.0003401100000000, 0.0003401100000000, -0.0006007600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014444000000000 ] - [ 0.0012837900000000, 0.0000000000000000, -0.0007401000000000 ] - [ -0.0012837900000000, 0.0000000000000000, -0.0007401000000000 ] - [ 0.0000000000000000, 0.0012837900000000, -0.0007401000000000 ] - [ 0.0003444500000000, 0.0003444500000000, -0.0008931100000000 ] - [ -0.0003444500000000, 0.0003444500000000, -0.0008931100000000 ] - [ 0.0000000000000000, -0.0012837900000000, -0.0007401000000000 ] - [ 0.0003444500000000, -0.0003444500000000, -0.0008931100000000 ] - [ -0.0003444500000000, -0.0003444500000000, -0.0008931100000000 ] - [ -0.0008090000000000, 0.0008090000000000, -0.0040826500000000 ] - [ 0.0000000000000000, 0.0003483300000000, -0.0002470700000000 ] - [ 0.0008090000000000, 0.0008090000000000, -0.0040826500000000 ] - [ -0.0008090000000000, -0.0008090000000000, -0.0040826500000000 ] - [ 0.0000000000000000, -0.0003483300000000, -0.0002470700000000 ] - [ 0.0008090000000000, -0.0008090000000000, -0.0040826500000000 ] - [ -0.0003483300000000, 0.0000000000000000, -0.0002470700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004644000000000 ] - [ 0.0003483300000000, 0.0000000000000000, -0.0002470700000000 ] - [ -0.0000225600000000, 0.0000225600000000, 0.0015199800000000 ] - [ 0.0000000000000000, 0.0000036000000000, 0.0013548900000000 ] - [ 0.0000225600000000, 0.0000225600000000, 0.0015199800000000 ] - [ -0.0000225600000000, -0.0000225600000000, 0.0015199800000000 ] - [ 0.0000000000000000, -0.0000036000000000, 0.0013548900000000 ] - [ 0.0000225600000000, -0.0000225600000000, 0.0015199800000000 ] - [ -0.0000036000000000, 0.0000000000000000, 0.0013548900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013064800000000 ] - [ 0.0000036000000000, 0.0000000000000000, 0.0013548900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0392899300000000 ] - [ 0.0007127500000000, 0.0000000000000000, 0.0002655500000000 ] - [ -0.0007127500000000, 0.0000000000000000, 0.0002655500000000 ] - [ 0.0000000000000000, 0.0007127500000000, 0.0002655500000000 ] - [ -0.0000353900000000, -0.0000353900000000, -0.0002750200000000 ] - [ 0.0000353900000000, -0.0000353900000000, -0.0002750200000000 ] - [ 0.0000000000000000, -0.0007127500000000, 0.0002655500000000 ] - [ -0.0000353900000000, 0.0000353900000000, -0.0002750200000000 ] - [ 0.0000353900000000, 0.0000353900000000, -0.0002750200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006650700000000 ] - [ 0.0000017200000000, 0.0000000000000000, -0.0006558600000000 ] - [ -0.0000017200000000, 0.0000000000000000, -0.0006558600000000 ] - [ 0.0000000000000000, 0.0000017200000000, -0.0006558600000000 ] - [ 0.0000021700000000, 0.0000021700000000, -0.0006483600000000 ] - [ -0.0000021700000000, 0.0000021700000000, -0.0006483600000000 ] - [ 0.0000000000000000, -0.0000017200000000, -0.0006558600000000 ] - [ 0.0000021700000000, -0.0000021700000000, -0.0006483600000000 ] - [ -0.0000021700000000, -0.0000021700000000, -0.0006483600000000 ] - [ 0.0006553000000000, -0.0006553000000000, -0.0003480300000000 ] - [ 0.0000000000000000, -0.0000199800000000, 0.0004903200000000 ] - [ -0.0006553000000000, -0.0006553000000000, -0.0003480300000000 ] - [ 0.0006553000000000, 0.0006553000000000, -0.0003480300000000 ] - [ 0.0000000000000000, 0.0000199800000000, 0.0004903200000000 ] - [ -0.0006553000000000, 0.0006553000000000, -0.0003480300000000 ] - [ 0.0000199800000000, 0.0000000000000000, 0.0004903200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005389200000000 ] - [ -0.0000199800000000, 0.0000000000000000, 0.0004903200000000 ] - [ -0.0001580100000000, 0.0001580100000000, 0.0002636600000000 ] - [ 0.0000000000000000, 0.0001252600000000, 0.0003871700000000 ] - [ 0.0001580100000000, 0.0001580100000000, 0.0002636600000000 ] - [ -0.0001580100000000, -0.0001580100000000, 0.0002636600000000 ] - [ 0.0000000000000000, -0.0001252600000000, 0.0003871700000000 ] - [ 0.0001580100000000, -0.0001580100000000, 0.0002636600000000 ] - [ -0.0001252600000000, 0.0000000000000000, 0.0003871700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004649600000000 ] - [ 0.0001252600000000, 0.0000000000000000, 0.0003871700000000 ] - [ 0.0000000000000000, -0.0000847300000000, -0.0004234700000000 ] - [ 0.0001327700000000, -0.0000387700000000, -0.0003891800000000 ] - [ -0.0001327700000000, -0.0000387700000000, -0.0003891800000000 ] - [ 0.0000000000000000, 0.0000847300000000, -0.0004234700000000 ] - [ 0.0001327700000000, 0.0000387700000000, -0.0003891800000000 ] - [ -0.0001327700000000, 0.0000387700000000, -0.0003891800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002718300000000 ] - [ 0.0000343900000000, 0.0000000000000000, -0.0002475800000000 ] - [ -0.0000343900000000, 0.0000000000000000, -0.0002475800000000 ] - [ 0.0000000000000000, 0.0048169200000000, -0.0053950200000000 ] - [ -0.0009798500000000, 0.0001993200000000, 0.0000329700000000 ] - [ 0.0009798500000000, 0.0001993200000000, 0.0000329700000000 ] - [ 0.0000000000000000, -0.0048169200000000, -0.0053950200000000 ] - [ -0.0009798500000000, -0.0001993200000000, 0.0000329700000000 ] - [ 0.0009798500000000, -0.0001993200000000, 0.0000329700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009296800000000 ] - [ -0.0000816300000000, 0.0000000000000000, 0.0003012000000000 ] - [ 0.0000816300000000, 0.0000000000000000, 0.0003012000000000 ] - [ 0.0000847300000000, 0.0000000000000000, -0.0004234700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002718300000000 ] - [ -0.0000847300000000, 0.0000000000000000, -0.0004234700000000 ] - [ 0.0000387700000000, 0.0001327700000000, -0.0003891800000000 ] - [ 0.0000000000000000, 0.0000343900000000, -0.0002475800000000 ] - [ -0.0000387700000000, 0.0001327700000000, -0.0003891800000000 ] - [ 0.0000387700000000, -0.0001327700000000, -0.0003891800000000 ] - [ 0.0000000000000000, -0.0000343900000000, -0.0002475800000000 ] - [ -0.0000387700000000, -0.0001327700000000, -0.0003891800000000 ] - [ -0.0048169200000000, 0.0000000000000000, -0.0053950200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009296800000000 ] - [ 0.0048169200000000, 0.0000000000000000, -0.0053950200000000 ] - [ -0.0001993200000000, -0.0009798500000000, 0.0000329700000000 ] - [ 0.0000000000000000, -0.0000816300000000, 0.0003012000000000 ] - [ 0.0001993200000000, -0.0009798500000000, 0.0000329700000000 ] - [ -0.0001993200000000, 0.0009798500000000, 0.0000329700000000 ] - [ 0.0000000000000000, 0.0000816300000000, 0.0003012000000000 ] - [ 0.0001993200000000, 0.0009798500000000, 0.0000329700000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0197005300000000, 0.0000098900000000, -0.0009822400000000 ] - [ -0.0061834400000000, -0.0022103600000000, -0.0035341300000000 ] - [ -0.0062008500000000, 0.0022013300000000, 0.0016471700000000 ] - [ 0.0020528200000000, 0.0000000000000000, -0.0009207600000000 ] - [ -0.0009852300000000, 0.0000000000000000, -0.0016649700000000 ] - [ -0.0009993500000000, 0.0000000000000000, -0.0002058900000000 ] - [ 0.0197005300000000, -0.0000098900000000, -0.0009822400000000 ] - [ -0.0061834400000000, 0.0022103600000000, -0.0035341300000000 ] - [ -0.0062008500000000, -0.0022013300000000, 0.0016471700000000 ] - [ 0.0002900300000000, -0.0000005700000000, -0.0009195900000000 ] - [ -0.0001434800000000, -0.0000246000000000, -0.0008128500000000 ] - [ -0.0001457900000000, 0.0000293300000000, -0.0010239300000000 ] - [ 0.0002237300000000, 0.0000000000000000, -0.0009234000000000 ] - [ -0.0001195000000000, 0.0000000000000000, -0.0008803800000000 ] - [ -0.0001155200000000, 0.0000000000000000, -0.0009629100000000 ] - [ 0.0002900300000000, 0.0000005700000000, -0.0009195900000000 ] - [ -0.0001434800000000, 0.0000246000000000, -0.0008128500000000 ] - [ -0.0001457900000000, -0.0000293300000000, -0.0010239300000000 ] - [ 0.0001940500000000, 0.0000000000000000, 0.0006401500000000 ] - [ -0.0003867800000000, 0.0000000000000000, 0.0009216700000000 ] - [ 0.0001946800000000, 0.0000000000000000, 0.0012075900000000 ] - [ 0.0001587200000000, -0.0000435800000000, 0.0008534800000000 ] - [ -0.0003268300000000, -0.0000017000000000, 0.0009255400000000 ] - [ 0.0001546300000000, 0.0000471100000000, 0.0010031200000000 ] - [ 0.0001587200000000, 0.0000435800000000, 0.0008534800000000 ] - [ -0.0003268300000000, 0.0000017000000000, 0.0009255400000000 ] - [ 0.0001546300000000, -0.0000471100000000, 0.0010031200000000 ] - [ 0.0364925600000000, 0.0000000000000000, -0.0209812200000000 ] - [ -0.0079626600000000, 0.0000000000000000, 0.0009230700000000 ] - [ 0.0341422400000000, 0.0000000000000000, 0.0210451000000000 ] - [ 0.0022465800000000, -0.0047492700000000, 0.0029467800000000 ] - [ -0.0036219700000000, -0.0000099600000000, 0.0009164100000000 ] - [ 0.0022016500000000, 0.0047362300000000, -0.0011173300000000 ] - [ 0.0022465800000000, 0.0047492700000000, 0.0029467800000000 ] - [ -0.0036219700000000, 0.0000099600000000, 0.0009164100000000 ] - [ 0.0022016500000000, -0.0047362300000000, -0.0011173300000000 ] - [ -0.0001914300000000, -0.0000001300000000, -0.0005062000000000 ] - [ 0.0001232800000000, 0.0000811600000000, -0.0003744300000000 ] - [ 0.0001240600000000, -0.0000824400000000, -0.0006376200000000 ] - [ -0.0000903200000000, 0.0000000000000000, -0.0005065700000000 ] - [ 0.0000422700000000, 0.0000000000000000, -0.0004733800000000 ] - [ 0.0000419100000000, 0.0000000000000000, -0.0005397900000000 ] - [ -0.0001914300000000, 0.0000001300000000, -0.0005062000000000 ] - [ 0.0001232800000000, -0.0000811600000000, -0.0003744300000000 ] - [ 0.0001240600000000, 0.0000824400000000, -0.0006376200000000 ] - [ -0.0032708500000000, -0.0000083400000000, -0.0004858000000000 ] - [ 0.0024713200000000, 0.0022521100000000, -0.0014808400000000 ] - [ 0.0024506900000000, -0.0022196600000000, 0.0004669100000000 ] - [ -0.0010226700000000, 0.0000000000000000, -0.0005030300000000 ] - [ 0.0004415000000000, 0.0000000000000000, -0.0005829900000000 ] - [ 0.0004437600000000, 0.0000000000000000, -0.0004248800000000 ] - [ -0.0032708500000000, 0.0000083400000000, -0.0004858000000000 ] - [ 0.0024713200000000, -0.0022521100000000, -0.0014808400000000 ] - [ 0.0024506900000000, 0.0022196600000000, 0.0004669100000000 ] - [ 0.0020797000000000, 0.0000000000000000, 0.0053679600000000 ] - [ 0.0016813400000000, 0.0000000000000000, 0.0005090900000000 ] - [ 0.0021071900000000, 0.0000000000000000, -0.0043382800000000 ] - [ -0.0005934300000000, 0.0002670200000000, 0.0007024400000000 ] - [ 0.0007609700000000, 0.0000007300000000, 0.0005077000000000 ] - [ -0.0005736800000000, -0.0002791300000000, 0.0003063400000000 ] - [ -0.0005934300000000, -0.0002670200000000, 0.0007024400000000 ] - [ 0.0007609700000000, -0.0000007300000000, 0.0005077000000000 ] - [ -0.0005736800000000, 0.0002791300000000, 0.0003063400000000 ] - [ -0.0000885300000000, 0.0000000000000000, 0.0004194600000000 ] - [ 0.0001668700000000, 0.0000000000000000, 0.0005028600000000 ] - [ -0.0000874000000000, 0.0000000000000000, 0.0005882200000000 ] - [ -0.0000735100000000, 0.0000155500000000, 0.0004665700000000 ] - [ 0.0001577900000000, 0.0000008500000000, 0.0005032200000000 ] - [ -0.0000715600000000, -0.0000156800000000, 0.0005432500000000 ] - [ -0.0000735100000000, -0.0000155500000000, 0.0004665700000000 ] - [ 0.0001577900000000, -0.0000008500000000, 0.0005032200000000 ] - [ -0.0000715600000000, 0.0000156800000000, 0.0005432500000000 ] - [ -0.1585457300000000, 0.0000000000000000, 0.0017298900000000 ] - [ 0.0078574300000000, 0.0000000000000000, 0.0038425400000000 ] - [ 0.0078306300000000, 0.0000000000000000, -0.0037838000000000 ] - [ -0.0033015600000000, -0.0000231700000000, 0.0000292800000000 ] - [ 0.0023071200000000, 0.0020456300000000, -0.0002213200000000 ] - [ 0.0023114900000000, -0.0020353800000000, 0.0002324400000000 ] - [ -0.0033015600000000, 0.0000231700000000, 0.0000292800000000 ] - [ 0.0023071200000000, -0.0020456300000000, -0.0002213200000000 ] - [ 0.0023114900000000, 0.0020353800000000, 0.0002324400000000 ] - [ -0.0001691000000000, 0.0000000000000000, -0.0000025800000000 ] - [ 0.0000821000000000, 0.0000000000000000, 0.0000456900000000 ] - [ 0.0000823600000000, 0.0000000000000000, -0.0000498900000000 ] - [ -0.0001063500000000, -0.0000005000000000, -0.0000026600000000 ] - [ 0.0000583300000000, 0.0000430000000000, 0.0000511600000000 ] - [ 0.0000579700000000, -0.0000427600000000, -0.0000557300000000 ] - [ -0.0001063500000000, 0.0000005000000000, -0.0000026600000000 ] - [ 0.0000583300000000, -0.0000430000000000, 0.0000511600000000 ] - [ 0.0000579700000000, 0.0000427600000000, -0.0000557300000000 ] - [ 0.0113432700000000, 0.0209719200000000, 0.0021826400000000 ] - [ 0.0037152700000000, 0.0000047100000000, 0.0000079200000000 ] - [ 0.0112963600000000, -0.0207038000000000, -0.0021353800000000 ] - [ -0.0007704600000000, 0.0000000000000000, 0.0009144600000000 ] - [ 0.0016700400000000, 0.0000000000000000, 0.0000056400000000 ] - [ -0.0007517100000000, 0.0000000000000000, -0.0009013700000000 ] - [ 0.0113432700000000, -0.0209719200000000, 0.0021826400000000 ] - [ 0.0037152700000000, -0.0000047100000000, 0.0000079200000000 ] - [ 0.0112963600000000, 0.0207038000000000, -0.0021353800000000 ] - [ -0.0000748500000000, 0.0000288500000000, -0.0000158600000000 ] - [ 0.0001537800000000, -0.0000005200000000, -0.0000024500000000 ] - [ -0.0000731400000000, -0.0000296600000000, 0.0000100100000000 ] - [ -0.0000389400000000, 0.0000000000000000, -0.0000180600000000 ] - [ 0.0000817100000000, 0.0000000000000000, -0.0000016000000000 ] - [ -0.0000372800000000, 0.0000000000000000, 0.0000143100000000 ] - [ -0.0000748500000000, -0.0000288500000000, -0.0000158600000000 ] - [ 0.0001537800000000, 0.0000005200000000, -0.0000024500000000 ] - [ -0.0000731400000000, 0.0000296600000000, 0.0000100100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0157533900000000, 0.0299870600000000 ] - [ -0.0020065200000000, 0.0001940100000000, 0.0023986300000000 ] - [ 0.0020065200000000, 0.0001940100000000, 0.0023986300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000977300000000 ] - [ -0.0010660100000000, 0.0000000000000000, 0.0006805600000000 ] - [ 0.0010660100000000, 0.0000000000000000, 0.0006805600000000 ] - [ 0.0000000000000000, -0.0157533900000000, 0.0299870600000000 ] - [ -0.0020065200000000, -0.0001940100000000, 0.0023986300000000 ] - [ 0.0020065200000000, -0.0001940100000000, 0.0023986300000000 ] - [ 0.0000000000000000, 0.0000988100000000, -0.0024400100000000 ] - [ 0.0002334000000000, 0.0000894400000000, -0.0020475300000000 ] - [ -0.0002334000000000, 0.0000894400000000, -0.0020475300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020131100000000 ] - [ 0.0002320000000000, 0.0000000000000000, -0.0018947800000000 ] - [ -0.0002320000000000, 0.0000000000000000, -0.0018947800000000 ] - [ 0.0000000000000000, -0.0000988100000000, -0.0024400100000000 ] - [ 0.0002334000000000, -0.0000894400000000, -0.0020475300000000 ] - [ -0.0002334000000000, -0.0000894400000000, -0.0020475300000000 ] - [ -0.0001054600000000, 0.0000000000000000, -0.0006041700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001751300000000 ] - [ 0.0001054600000000, 0.0000000000000000, -0.0006041700000000 ] - [ -0.0000809100000000, -0.0002317100000000, -0.0002023500000000 ] - [ 0.0000000000000000, -0.0002445800000000, -0.0000491400000000 ] - [ 0.0000809100000000, -0.0002317100000000, -0.0002023500000000 ] - [ -0.0000809100000000, 0.0002317100000000, -0.0002023500000000 ] - [ 0.0000000000000000, 0.0002445800000000, -0.0000491400000000 ] - [ 0.0000809100000000, 0.0002317100000000, -0.0002023500000000 ] - [ -0.0148107700000000, 0.0000000000000000, 0.0314130400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017506900000000 ] - [ 0.0148107700000000, 0.0000000000000000, 0.0314130400000000 ] - [ -0.0002065400000000, 0.0020398300000000, 0.0042206400000000 ] - [ 0.0000000000000000, 0.0010584400000000, 0.0025283500000000 ] - [ 0.0002065400000000, 0.0020398300000000, 0.0042206400000000 ] - [ -0.0002065400000000, -0.0020398300000000, 0.0042206400000000 ] - [ 0.0000000000000000, -0.0010584400000000, 0.0025283500000000 ] - [ 0.0002065400000000, -0.0020398300000000, 0.0042206400000000 ] - [ 0.0000000000000000, 0.0001234800000000, -0.0000835500000000 ] - [ 0.0001347000000000, 0.0001239600000000, -0.0001176600000000 ] - [ -0.0001347000000000, 0.0001239600000000, -0.0001176600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002338400000000 ] - [ 0.0000482000000000, 0.0000000000000000, -0.0002582700000000 ] - [ -0.0000482000000000, 0.0000000000000000, -0.0002582700000000 ] - [ 0.0000000000000000, -0.0001234800000000, -0.0000835500000000 ] - [ 0.0001347000000000, -0.0001239600000000, -0.0001176600000000 ] - [ -0.0001347000000000, -0.0001239600000000, -0.0001176600000000 ] - [ 0.0000000000000000, -0.0067371100000000, 0.0048860300000000 ] - [ -0.0009463800000000, -0.0012358900000000, -0.0005376100000000 ] - [ 0.0009463800000000, -0.0012358900000000, -0.0005376100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014322500000000 ] - [ 0.0000753900000000, 0.0000000000000000, -0.0008040900000000 ] - [ -0.0000753900000000, 0.0000000000000000, -0.0008040900000000 ] - [ 0.0000000000000000, 0.0067371100000000, 0.0048860300000000 ] - [ -0.0009463800000000, 0.0012358900000000, -0.0005376100000000 ] - [ 0.0009463800000000, 0.0012358900000000, -0.0005376100000000 ] - [ 0.0068288600000000, 0.0000000000000000, 0.0059748400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004275400000000 ] - [ -0.0068288600000000, 0.0000000000000000, 0.0059748400000000 ] - [ 0.0012327700000000, 0.0009430500000000, 0.0004676500000000 ] - [ 0.0000000000000000, -0.0000755300000000, 0.0002029300000000 ] - [ -0.0012327700000000, 0.0009430500000000, 0.0004676500000000 ] - [ 0.0012327700000000, -0.0009430500000000, 0.0004676500000000 ] - [ 0.0000000000000000, 0.0000755300000000, 0.0002029300000000 ] - [ -0.0012327700000000, -0.0009430500000000, 0.0004676500000000 ] - [ -0.0001225000000000, 0.0000000000000000, 0.0009261500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007758800000000 ] - [ 0.0001225000000000, 0.0000000000000000, 0.0009261500000000 ] - [ -0.0001232400000000, -0.0001343900000000, 0.0008911200000000 ] - [ 0.0000000000000000, -0.0000477600000000, 0.0007514900000000 ] - [ 0.0001232400000000, -0.0001343900000000, 0.0008911200000000 ] - [ -0.0001232400000000, 0.0001343900000000, 0.0008911200000000 ] - [ 0.0000000000000000, 0.0000477600000000, 0.0007514900000000 ] - [ 0.0001232400000000, 0.0001343900000000, 0.0008911200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1046614800000000 ] - [ -0.0038003200000000, 0.0000000000000000, -0.0066007700000000 ] - [ 0.0038003200000000, 0.0000000000000000, -0.0066007700000000 ] - [ 0.0000000000000000, 0.0038244300000000, -0.0066409000000000 ] - [ 0.0002230500000000, -0.0002315200000000, -0.0010725700000000 ] - [ -0.0002230500000000, -0.0002315200000000, -0.0010725700000000 ] - [ 0.0000000000000000, -0.0038244300000000, -0.0066409000000000 ] - [ 0.0002230500000000, 0.0002315200000000, -0.0010725700000000 ] - [ -0.0002230500000000, 0.0002315200000000, -0.0010725700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009691700000000 ] - [ -0.0000482400000000, 0.0000000000000000, 0.0008416600000000 ] - [ 0.0000482400000000, 0.0000000000000000, 0.0008416600000000 ] - [ 0.0000000000000000, 0.0000499000000000, 0.0008397000000000 ] - [ -0.0000548700000000, 0.0000539200000000, 0.0007728900000000 ] - [ 0.0000548700000000, 0.0000539200000000, 0.0007728900000000 ] - [ 0.0000000000000000, -0.0000499000000000, 0.0008397000000000 ] - [ -0.0000548700000000, -0.0000539200000000, 0.0007728900000000 ] - [ 0.0000548700000000, -0.0000539200000000, 0.0007728900000000 ] - [ 0.0021044700000000, -0.0022137000000000, -0.0083887100000000 ] - [ 0.0000000000000000, -0.0009062600000000, -0.0014178200000000 ] - [ -0.0021044700000000, -0.0022137000000000, -0.0083887100000000 ] - [ 0.0009114800000000, 0.0000000000000000, -0.0014182100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010589900000000 ] - [ -0.0009114800000000, 0.0000000000000000, -0.0014182100000000 ] - [ 0.0021044700000000, 0.0022137000000000, -0.0083887100000000 ] - [ 0.0000000000000000, 0.0009062600000000, -0.0014178200000000 ] - [ -0.0021044700000000, 0.0022137000000000, -0.0083887100000000 ] - [ -0.0000132300000000, 0.0000144300000000, 0.0008858000000000 ] - [ 0.0000000000000000, 0.0000189700000000, 0.0007944300000000 ] - [ 0.0000132300000000, 0.0000144300000000, 0.0008858000000000 ] - [ -0.0000155100000000, 0.0000000000000000, 0.0007932500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007075900000000 ] - [ 0.0000155100000000, 0.0000000000000000, 0.0007932500000000 ] - [ -0.0000132300000000, -0.0000144300000000, 0.0008858000000000 ] - [ 0.0000000000000000, -0.0000189700000000, 0.0007944300000000 ] - [ 0.0000132300000000, -0.0000144300000000, 0.0008858000000000 ]