# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/baf9f12e-5468-4b52-8fd2-866af694b0b1/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 Ba2InClO3 / P4/nmm (129) / materials id 558243](https://mdr.nims.go.jp/datasets/3c2db7e2-9b38-48d9-a03b-4b8c8dd96789) ## 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, 1 ]primitive_cell: lattice: - [ 4.227035080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.227035080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.971510850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.095863780000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.353354580000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.646645420000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.904136220000000 ] mass: 137.327000 - symbol: In # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.785614040000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.214385960000000 ] mass: 114.818000 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.574532590000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.425467410000000 ] mass: 35.453000 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.074579690000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238916470000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.761083530000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.925420310000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761083530000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.238916470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.236572439327852, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236572439327852, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066793526052182 ] # c*unit_cell: lattice: - [ 4.227035080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.227035080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.971510850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.353354580000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.646645420000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.904136220000000 ] mass: 137.327000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.785614040000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.214385960000000 ] mass: 114.818000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.574532590000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.425467410000000 ] mass: 35.453000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.074579690000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238916470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.761083530000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.925420310000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761083530000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.238916470000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.681105240000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.681105240000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.971510850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.095863780000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.353354580000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.353354580000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.353354580000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.353354580000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.353354580000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.353354580000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.353354580000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.353354580000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.353354580000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.646645420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.646645420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.646645420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.646645420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.646645420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.646645420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.646645420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.646645420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.646645420000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.904136220000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.904136220000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.904136220000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.904136220000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.904136220000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.904136220000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.904136220000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.904136220000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.904136220000000 ] mass: 137.327000 reduced_to: 28 - symbol: In # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.785614040000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.785614040000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.785614040000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.785614040000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.785614040000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.785614040000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.785614040000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.785614040000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.785614040000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.214385960000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.214385960000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.214385960000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.214385960000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.214385960000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.214385960000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.214385960000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.214385960000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.214385960000000 ] mass: 114.818000 reduced_to: 46 - symbol: Cl # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.574532590000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.574532590000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.574532590000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.574532590000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.574532590000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.574532590000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.574532590000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.574532590000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.574532590000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.425467410000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.425467410000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.425467410000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.425467410000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.425467410000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.425467410000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.425467410000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.425467410000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.425467410000000 ] mass: 35.453000 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.074579690000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.074579690000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.074579690000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.074579690000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.074579690000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.074579690000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.074579690000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.074579690000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.074579690000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238916470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.238916470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.238916470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.238916470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.238916470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.238916470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.238916470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.238916470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.238916470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.761083530000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.761083530000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.761083530000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.761083530000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.761083530000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.761083530000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.761083530000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.761083530000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.761083530000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.925420310000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.925420310000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.925420310000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.925420310000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.925420310000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.925420310000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.925420310000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.925420310000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.925420310000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761083530000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.761083530000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.761083530000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.761083530000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.761083530000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.761083530000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.761083530000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.761083530000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.761083530000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.238916470000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.238916470000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.238916470000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.238916470000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.238916470000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.238916470000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.238916470000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.238916470000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.238916470000000 ] mass: 15.999400 reduced_to: 118born_effective_charge:- # 1 (Ba) - [ 2.461948590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.461948590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.768040600000000 ]- # 2 (Ba) - [ 2.574987560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.574987560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.767092860000000 ]- # 3 (Ba) - [ 2.574987560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.574987560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.767092860000000 ]- # 4 (Ba) - [ 2.461948590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.461948590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.768040600000000 ]- # 5 (In) - [ 3.475560160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.475560160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524481940000000 ]- # 6 (In) - [ 3.475560160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.475560160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524481940000000 ]- # 7 (Cl) - [ -1.283001240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.283001240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.663607600000000 ]- # 8 (Cl) - [ -1.283001240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.283001240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.663607600000000 ]- # 9 (O) - [ -2.092257180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.092257180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.713293750000000 ]- # 10 (O) - [ -2.196073520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.941164370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.841357030000000 ]- # 11 (O) - [ -2.196073520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.941164370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.841357030000000 ]- # 12 (O) - [ -2.092257180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.092257180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.713293750000000 ]- # 13 (O) - [ -2.941164370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.196073520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.841357030000000 ]- # 14 (O) - [ -2.941164370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.196073520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.841357030000000 ]dielectric_constant: - [ 4.280693550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.280693550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.218483980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0429987000000000, 0.0000000000000000, -0.0000885600000000 ] - [ 0.0094109900000000, 0.0000000000000000, 0.0003827800000000 ] - [ 0.0093097300000000, 0.0000000000000000, -0.0000870500000000 ] - [ -0.0036057500000000, -0.0000116200000000, 0.0001452200000000 ] - [ 0.0015517700000000, 0.0013675500000000, 0.0001953200000000 ] - [ 0.0015521200000000, -0.0013615900000000, 0.0000958100000000 ] - [ -0.0036057500000000, 0.0000116200000000, 0.0001452200000000 ] - [ 0.0015517700000000, -0.0013675500000000, 0.0001953200000000 ] - [ 0.0015521200000000, 0.0013615900000000, 0.0000958100000000 ] - [ -0.0046346600000000, 0.0000000000000000, 0.0001213600000000 ] - [ 0.0017584200000000, 0.0000000000000000, 0.0015969000000000 ] - [ 0.0017578100000000, 0.0000000000000000, -0.0013137400000000 ] - [ -0.0008308100000000, -0.0000026400000000, 0.0001357700000000 ] - [ 0.0004410500000000, 0.0003854900000000, 0.0005903000000000 ] - [ 0.0004426200000000, -0.0003839800000000, -0.0003150200000000 ] - [ -0.0008308100000000, 0.0000026400000000, 0.0001357700000000 ] - [ 0.0004410500000000, -0.0003854900000000, 0.0005903000000000 ] - [ 0.0004426200000000, 0.0003839800000000, -0.0003150200000000 ] - [ -0.0002060900000000, -0.0000662800000000, 0.0000258200000000 ] - [ -0.0002098500000000, 0.0000636700000000, -0.0002951400000000 ] - [ 0.0004177000000000, 0.0000003200000000, -0.0001366000000000 ] - [ -0.0001323000000000, 0.0000000000000000, -0.0000873200000000 ] - [ -0.0001319600000000, 0.0000000000000000, -0.0001831000000000 ] - [ 0.0002643100000000, 0.0000000000000000, -0.0001335600000000 ] - [ -0.0002060900000000, 0.0000662800000000, 0.0000258200000000 ] - [ -0.0002098500000000, -0.0000636700000000, -0.0002951400000000 ] - [ 0.0004177000000000, -0.0000003200000000, -0.0001366000000000 ] - [ 0.0006905400000000, -0.0027597900000000, 0.0059700500000000 ] - [ 0.0006657400000000, 0.0027633100000000, -0.0062892200000000 ] - [ 0.0013365900000000, 0.0000018800000000, -0.0001489500000000 ] - [ -0.0003044900000000, 0.0000000000000000, 0.0001401000000000 ] - [ -0.0003077300000000, 0.0000000000000000, -0.0004336800000000 ] - [ 0.0006155100000000, 0.0000000000000000, -0.0001460700000000 ] - [ 0.0006905400000000, 0.0027597900000000, 0.0059700500000000 ] - [ 0.0006657400000000, -0.0027633100000000, -0.0062892200000000 ] - [ 0.0013365900000000, -0.0000018800000000, -0.0001489500000000 ] - [ -0.0010711300000000, 0.0000000000000000, 0.0000679200000000 ] - [ 0.0005569900000000, 0.0000000000000000, -0.0011876200000000 ] - [ 0.0005664800000000, 0.0000000000000000, 0.0012554100000000 ] - [ -0.0007092500000000, -0.0000031600000000, 0.0000394100000000 ] - [ 0.0003502200000000, 0.0002363400000000, -0.0003153900000000 ] - [ 0.0003521300000000, -0.0002353600000000, 0.0003928700000000 ] - [ -0.0007092500000000, 0.0000031600000000, 0.0000394100000000 ] - [ 0.0003502200000000, -0.0002363400000000, -0.0003153900000000 ] - [ 0.0003521300000000, 0.0002353600000000, 0.0003928700000000 ] - [ 0.0036275800000000, -0.0104308200000000, -0.0098475000000000 ] - [ 0.0036266200000000, 0.0105206900000000, 0.0098401300000000 ] - [ 0.0028702600000000, 0.0000035400000000, -0.0000373400000000 ] - [ -0.0004561300000000, 0.0000000000000000, 0.0000224600000000 ] - [ -0.0004578200000000, 0.0000000000000000, -0.0001021900000000 ] - [ 0.0009350600000000, 0.0000000000000000, -0.0000409500000000 ] - [ 0.0036275800000000, 0.0104308200000000, -0.0098475000000000 ] - [ 0.0036266200000000, -0.0105206900000000, 0.0098401300000000 ] - [ 0.0028702600000000, -0.0000035400000000, -0.0000373400000000 ] - [ 0.0002245400000000, 0.0000000000000000, 0.0000079700000000 ] - [ -0.0001112500000000, 0.0000000000000000, -0.0001104000000000 ] - [ -0.0001124000000000, 0.0000000000000000, 0.0001257300000000 ] - [ 0.0001919300000000, 0.0000000100000000, 0.0000069700000000 ] - [ -0.0000959100000000, -0.0000214500000000, -0.0000230800000000 ] - [ -0.0000965100000000, 0.0000217100000000, 0.0000365000000000 ] - [ 0.0001919300000000, -0.0000000100000000, 0.0000069700000000 ] - [ -0.0000959100000000, 0.0000214500000000, -0.0000230800000000 ] - [ -0.0000965100000000, -0.0000217100000000, 0.0000365000000000 ] - [ 0.0002797000000000, 0.0002127500000000, 0.0003425000000000 ] - [ 0.0002818800000000, -0.0002131800000000, -0.0003588300000000 ] - [ -0.0005273800000000, 0.0000004100000000, -0.0000087700000000 ] - [ 0.0001321000000000, 0.0000000000000000, 0.0001520100000000 ] - [ 0.0001343500000000, 0.0000000000000000, -0.0001684400000000 ] - [ -0.0002766100000000, 0.0000000000000000, -0.0000082100000000 ] - [ 0.0002797000000000, -0.0002127500000000, 0.0003425000000000 ] - [ 0.0002818800000000, 0.0002131800000000, -0.0003588300000000 ] - [ -0.0005273800000000, -0.0000004100000000, -0.0000087700000000 ] - [ -0.0006776300000000, 0.0057963800000000, 0.0000548500000000 ] - [ -0.0005418100000000, -0.0057102700000000, 0.0001277200000000 ] - [ -0.0020945900000000, -0.0000059200000000, 0.0000899000000000 ] - [ 0.0005549400000000, 0.0000000000000000, 0.0000813700000000 ] - [ 0.0005563300000000, 0.0000000000000000, 0.0000988200000000 ] - [ -0.0011374300000000, 0.0000000000000000, 0.0000889700000000 ] - [ -0.0006776300000000, -0.0057963800000000, 0.0000548500000000 ] - [ -0.0005418100000000, 0.0057102700000000, 0.0001277200000000 ] - [ -0.0020945900000000, 0.0000059200000000, 0.0000899000000000 ] - [ 0.0013177200000000, 0.0000000000000000, 0.0042556700000000 ] - [ 0.0014630000000000, 0.0000000000000000, -0.0041842400000000 ] - [ -0.0019597300000000, 0.0000000000000000, -0.0000222300000000 ] - [ 0.0005247100000000, 0.0013050400000000, 0.0008867700000000 ] - [ 0.0005285000000000, -0.0013085000000000, -0.0009221900000000 ] - [ -0.0009429100000000, -0.0000029600000000, -0.0000173500000000 ] - [ 0.0005247100000000, -0.0013050400000000, 0.0008867700000000 ] - [ 0.0005285000000000, 0.0013085000000000, -0.0009221900000000 ] - [ -0.0009429100000000, 0.0000029600000000, -0.0000173500000000 ] - [ 0.0008555500000000, 0.0000060700000000, 0.0000117900000000 ] - [ -0.0004344900000000, -0.0002179300000000, 0.0004986500000000 ] - [ -0.0004371900000000, 0.0002163500000000, -0.0004616000000000 ] - [ 0.0003027000000000, 0.0000000000000000, 0.0000178400000000 ] - [ -0.0001503300000000, 0.0000000000000000, 0.0001605600000000 ] - [ -0.0001511100000000, 0.0000000000000000, -0.0001286700000000 ] - [ 0.0008555500000000, -0.0000060700000000, 0.0000117900000000 ] - [ -0.0004344900000000, 0.0002179300000000, 0.0004986500000000 ] - [ -0.0004371900000000, -0.0002163500000000, -0.0004616000000000 ] - [ 0.0064418200000000, 0.0000000000000000, -0.0000902200000000 ] - [ -0.0016754100000000, 0.0000000000000000, 0.0019624200000000 ] - [ -0.0016695100000000, 0.0000000000000000, -0.0021199200000000 ] - [ 0.0012048200000000, 0.0000021800000000, -0.0000892600000000 ] - [ -0.0005945000000000, -0.0004247600000000, 0.0005145900000000 ] - [ -0.0005975400000000, 0.0004244000000000, -0.0006908000000000 ] - [ 0.0012048200000000, -0.0000021800000000, -0.0000892600000000 ] - [ -0.0005945000000000, 0.0004247600000000, 0.0005145900000000 ] - [ -0.0005975400000000, -0.0004244000000000, -0.0006908000000000 ] - [ 0.0006013800000000, 0.0000000000000000, -0.0005714100000000 ] - [ 0.0006236600000000, 0.0000000000000000, 0.0006000300000000 ] - [ -0.0010734500000000, 0.0000000000000000, 0.0000195600000000 ] - [ 0.0002843700000000, 0.0003056400000000, -0.0002921100000000 ] - [ 0.0002874500000000, -0.0003052700000000, 0.0003262300000000 ] - [ -0.0005749900000000, -0.0000000900000000, 0.0000168800000000 ] - [ 0.0002843700000000, -0.0003056400000000, -0.0002921100000000 ] - [ 0.0002874500000000, 0.0003052700000000, 0.0003262300000000 ] - [ -0.0005749900000000, 0.0000000900000000, 0.0000168800000000 ] - [ 0.0067122500000000, 0.0000025200000000, -0.0000034600000000 ] - [ -0.0026370000000000, -0.0008107800000000, -0.0010299600000000 ] - [ -0.0026333200000000, 0.0008046200000000, 0.0009884600000000 ] - [ 0.0012146400000000, 0.0000000000000000, -0.0000173500000000 ] - [ -0.0005923600000000, 0.0000000000000000, -0.0001656400000000 ] - [ -0.0005950900000000, 0.0000000000000000, 0.0001328000000000 ] - [ 0.0067122500000000, -0.0000025200000000, -0.0000034600000000 ] - [ -0.0026370000000000, 0.0008107800000000, -0.0010299600000000 ] - [ -0.0026333200000000, -0.0008046200000000, 0.0009884600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0745239600000000 ] - [ -0.0002509100000000, 0.0000000000000000, -0.0035868100000000 ] - [ 0.0002509100000000, 0.0000000000000000, -0.0035868100000000 ] - [ 0.0000000000000000, -0.0002509100000000, -0.0035868100000000 ] - [ -0.0000530800000000, -0.0000530800000000, -0.0012565200000000 ] - [ 0.0000530800000000, -0.0000530800000000, -0.0012565200000000 ] - [ 0.0000000000000000, 0.0002509100000000, -0.0035868100000000 ] - [ -0.0000530800000000, 0.0000530800000000, -0.0012565200000000 ] - [ 0.0000530800000000, 0.0000530800000000, -0.0012565200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0155844200000000 ] - [ 0.0018937000000000, 0.0000000000000000, 0.0014120900000000 ] - [ -0.0018937000000000, 0.0000000000000000, 0.0014120900000000 ] - [ 0.0000000000000000, 0.0018937000000000, 0.0014120900000000 ] - [ 0.0004137200000000, 0.0004137200000000, 0.0004438000000000 ] - [ -0.0004137200000000, 0.0004137200000000, 0.0004438000000000 ] - [ 0.0000000000000000, -0.0018937000000000, 0.0014120900000000 ] - [ 0.0004137200000000, -0.0004137200000000, 0.0004438000000000 ] - [ -0.0004137200000000, -0.0004137200000000, 0.0004438000000000 ] - [ 0.0003751200000000, -0.0003751200000000, 0.0017889600000000 ] - [ -0.0003751200000000, -0.0003751200000000, 0.0017889600000000 ] - [ 0.0000000000000000, -0.0000770400000000, 0.0007727200000000 ] - [ 0.0000770400000000, 0.0000000000000000, 0.0007727200000000 ] - [ -0.0000770400000000, 0.0000000000000000, 0.0007727200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005163600000000 ] - [ 0.0003751200000000, 0.0003751200000000, 0.0017889600000000 ] - [ -0.0003751200000000, 0.0003751200000000, 0.0017889600000000 ] - [ 0.0000000000000000, 0.0000770400000000, 0.0007727200000000 ] - [ 0.0060994600000000, -0.0060994600000000, 0.0029091300000000 ] - [ -0.0060994600000000, -0.0060994600000000, 0.0029091300000000 ] - [ 0.0000000000000000, -0.0002870900000000, -0.0008245800000000 ] - [ 0.0002870900000000, 0.0000000000000000, -0.0008245800000000 ] - [ -0.0002870900000000, 0.0000000000000000, -0.0008245800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006026000000000 ] - [ 0.0060994600000000, 0.0060994600000000, 0.0029091300000000 ] - [ -0.0060994600000000, 0.0060994600000000, 0.0029091300000000 ] - [ 0.0000000000000000, 0.0002870900000000, -0.0008245800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118622300000000 ] - [ -0.0014469200000000, 0.0000000000000000, 0.0005794600000000 ] - [ 0.0014469200000000, 0.0000000000000000, 0.0005794600000000 ] - [ 0.0000000000000000, -0.0014469200000000, 0.0005794600000000 ] - [ -0.0004477200000000, -0.0004477200000000, 0.0003676200000000 ] - [ 0.0004477200000000, -0.0004477200000000, 0.0003676200000000 ] - [ 0.0000000000000000, 0.0014469200000000, 0.0005794600000000 ] - [ -0.0004477200000000, 0.0004477200000000, 0.0003676200000000 ] - [ 0.0004477200000000, 0.0004477200000000, 0.0003676200000000 ] - [ -0.0102266000000000, 0.0102266000000000, -0.0004564000000000 ] - [ 0.0102266000000000, 0.0102266000000000, -0.0004564000000000 ] - [ 0.0000000000000000, 0.0002601300000000, -0.0008428400000000 ] - [ -0.0002601300000000, 0.0000000000000000, -0.0008428400000000 ] - [ 0.0002601300000000, 0.0000000000000000, -0.0008428400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006934400000000 ] - [ -0.0102266000000000, -0.0102266000000000, -0.0004564000000000 ] - [ 0.0102266000000000, -0.0102266000000000, -0.0004564000000000 ] - [ 0.0000000000000000, -0.0002601300000000, -0.0008428400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016481900000000 ] - [ 0.0000975600000000, 0.0000000000000000, -0.0009103200000000 ] - [ -0.0000975600000000, 0.0000000000000000, -0.0009103200000000 ] - [ 0.0000000000000000, 0.0000975600000000, -0.0009103200000000 ] - [ 0.0000222200000000, 0.0000222200000000, -0.0005675000000000 ] - [ -0.0000222200000000, 0.0000222200000000, -0.0005675000000000 ] - [ 0.0000000000000000, -0.0000975600000000, -0.0009103200000000 ] - [ 0.0000222200000000, -0.0000222200000000, -0.0005675000000000 ] - [ -0.0000222200000000, -0.0000222200000000, -0.0005675000000000 ] - [ 0.0006155000000000, -0.0006155000000000, -0.0011636800000000 ] - [ -0.0006155000000000, -0.0006155000000000, -0.0011636800000000 ] - [ 0.0000000000000000, -0.0002549700000000, -0.0004342700000000 ] - [ 0.0002549700000000, 0.0000000000000000, -0.0004342700000000 ] - [ -0.0002549700000000, 0.0000000000000000, -0.0004342700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003389600000000 ] - [ 0.0006155000000000, 0.0006155000000000, -0.0011636800000000 ] - [ -0.0006155000000000, 0.0006155000000000, -0.0011636800000000 ] - [ 0.0000000000000000, 0.0002549700000000, -0.0004342700000000 ] - [ -0.0006037300000000, 0.0006037300000000, 0.0078118000000000 ] - [ 0.0006037300000000, 0.0006037300000000, 0.0078118000000000 ] - [ 0.0000000000000000, -0.0000688100000000, 0.0014212300000000 ] - [ 0.0000688100000000, 0.0000000000000000, 0.0014212300000000 ] - [ -0.0000688100000000, 0.0000000000000000, 0.0014212300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010639600000000 ] - [ -0.0006037300000000, -0.0006037300000000, 0.0078118000000000 ] - [ 0.0006037300000000, -0.0006037300000000, 0.0078118000000000 ] - [ 0.0000000000000000, 0.0000688100000000, 0.0014212300000000 ] - [ 0.0054640200000000, 0.0000000000000000, -0.0001928200000000 ] - [ -0.0054640200000000, 0.0000000000000000, -0.0001928200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006717300000000 ] - [ 0.0008643900000000, -0.0013953200000000, 0.0007155800000000 ] - [ -0.0008643900000000, -0.0013953200000000, 0.0007155800000000 ] - [ 0.0000000000000000, -0.0004686000000000, 0.0003514200000000 ] - [ 0.0008643900000000, 0.0013953200000000, 0.0007155800000000 ] - [ -0.0008643900000000, 0.0013953200000000, 0.0007155800000000 ] - [ 0.0000000000000000, 0.0004686000000000, 0.0003514200000000 ] - [ 0.0000000000000000, 0.0025938200000000, -0.0025597200000000 ] - [ 0.0005818900000000, 0.0004947300000000, -0.0005928200000000 ] - [ -0.0005818900000000, 0.0004947300000000, -0.0005928200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004137700000000 ] - [ 0.0001404300000000, 0.0000000000000000, -0.0002435000000000 ] - [ -0.0001404300000000, 0.0000000000000000, -0.0002435000000000 ] - [ 0.0000000000000000, -0.0025938200000000, -0.0025597200000000 ] - [ 0.0005818900000000, -0.0004947300000000, -0.0005928200000000 ] - [ -0.0005818900000000, -0.0004947300000000, -0.0005928200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0224787900000000 ] - [ 0.0017351300000000, 0.0000000000000000, 0.0007225200000000 ] - [ -0.0017351300000000, 0.0000000000000000, 0.0007225200000000 ] - [ 0.0000000000000000, 0.0017351300000000, 0.0007225200000000 ] - [ 0.0006452300000000, 0.0006452300000000, 0.0006590500000000 ] - [ -0.0006452300000000, 0.0006452300000000, 0.0006590500000000 ] - [ 0.0000000000000000, -0.0017351300000000, 0.0007225200000000 ] - [ 0.0006452300000000, -0.0006452300000000, 0.0006590500000000 ] - [ -0.0006452300000000, -0.0006452300000000, 0.0006590500000000 ] - [ -0.0025938200000000, 0.0000000000000000, -0.0025597200000000 ] - [ 0.0025938200000000, 0.0000000000000000, -0.0025597200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004137700000000 ] - [ -0.0004947300000000, 0.0005818900000000, -0.0005928200000000 ] - [ 0.0004947300000000, 0.0005818900000000, -0.0005928200000000 ] - [ 0.0000000000000000, 0.0001404300000000, -0.0002435000000000 ] - [ -0.0004947300000000, -0.0005818900000000, -0.0005928200000000 ] - [ 0.0004947300000000, -0.0005818900000000, -0.0005928200000000 ] - [ 0.0000000000000000, -0.0001404300000000, -0.0002435000000000 ] - [ 0.0000000000000000, -0.0054640200000000, -0.0001928200000000 ] - [ -0.0013953200000000, -0.0008643900000000, 0.0007155800000000 ] - [ 0.0013953200000000, -0.0008643900000000, 0.0007155800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006717300000000 ] - [ -0.0004686000000000, 0.0000000000000000, 0.0003514200000000 ] - [ 0.0004686000000000, 0.0000000000000000, 0.0003514200000000 ] - [ 0.0000000000000000, 0.0054640200000000, -0.0001928200000000 ] - [ -0.0013953200000000, 0.0008643900000000, 0.0007155800000000 ] - [ 0.0013953200000000, 0.0008643900000000, 0.0007155800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0760142800000000 ] - [ 0.0002170100000000, 0.0000000000000000, 0.0038824100000000 ] - [ -0.0002170100000000, 0.0000000000000000, 0.0038824100000000 ] - [ 0.0000000000000000, 0.0002170100000000, 0.0038824100000000 ] - [ 0.0000476600000000, 0.0000476600000000, 0.0015510200000000 ] - [ -0.0000476600000000, 0.0000476600000000, 0.0015510200000000 ] - [ 0.0000000000000000, -0.0002170100000000, 0.0038824100000000 ] - [ 0.0000476600000000, -0.0000476600000000, 0.0015510200000000 ] - [ -0.0000476600000000, -0.0000476600000000, 0.0015510200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0151396500000000 ] - [ -0.0018906600000000, 0.0000000000000000, -0.0011444100000000 ] - [ 0.0018906600000000, 0.0000000000000000, -0.0011444100000000 ] - [ 0.0000000000000000, -0.0018906600000000, -0.0011444100000000 ] - [ -0.0004136400000000, -0.0004136400000000, -0.0001756700000000 ] - [ 0.0004136400000000, -0.0004136400000000, -0.0001756700000000 ] - [ 0.0000000000000000, 0.0018906600000000, -0.0011444100000000 ] - [ -0.0004136400000000, 0.0004136400000000, -0.0001756700000000 ] - [ 0.0004136400000000, 0.0004136400000000, -0.0001756700000000 ] - [ -0.0003787000000000, 0.0003787000000000, -0.0020683200000000 ] - [ 0.0003787000000000, 0.0003787000000000, -0.0020683200000000 ] - [ 0.0000000000000000, 0.0000785500000000, -0.0010481600000000 ] - [ -0.0000785500000000, 0.0000000000000000, -0.0010481600000000 ] - [ 0.0000785500000000, 0.0000000000000000, -0.0010481600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007862000000000 ] - [ -0.0003787000000000, -0.0003787000000000, -0.0020683200000000 ] - [ 0.0003787000000000, -0.0003787000000000, -0.0020683200000000 ] - [ 0.0000000000000000, -0.0000785500000000, -0.0010481600000000 ] - [ -0.0061573600000000, 0.0061573600000000, -0.0031952000000000 ] - [ 0.0061573600000000, 0.0061573600000000, -0.0031952000000000 ] - [ 0.0000000000000000, 0.0002869600000000, 0.0005442200000000 ] - [ -0.0002869600000000, 0.0000000000000000, 0.0005442200000000 ] - [ 0.0002869600000000, 0.0000000000000000, 0.0005442200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003212400000000 ] - [ -0.0061573600000000, -0.0061573600000000, -0.0031952000000000 ] - [ 0.0061573600000000, -0.0061573600000000, -0.0031952000000000 ] - [ 0.0000000000000000, -0.0002869600000000, 0.0005442200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0119016200000000 ] - [ 0.0014575000000000, 0.0000000000000000, -0.0005005800000000 ] - [ -0.0014575000000000, 0.0000000000000000, -0.0005005800000000 ] - [ 0.0000000000000000, 0.0014575000000000, -0.0005005800000000 ] - [ 0.0004527900000000, 0.0004527900000000, -0.0002881000000000 ] - [ -0.0004527900000000, 0.0004527900000000, -0.0002881000000000 ] - [ 0.0000000000000000, -0.0014575000000000, -0.0005005800000000 ] - [ 0.0004527900000000, -0.0004527900000000, -0.0002881000000000 ] - [ -0.0004527900000000, -0.0004527900000000, -0.0002881000000000 ] - [ 0.0101894600000000, -0.0101894600000000, 0.0003301000000000 ] - [ -0.0101894600000000, -0.0101894600000000, 0.0003301000000000 ] - [ 0.0000000000000000, -0.0002622300000000, 0.0007630800000000 ] - [ 0.0002622300000000, 0.0000000000000000, 0.0007630800000000 ] - [ -0.0002622300000000, 0.0000000000000000, 0.0007630800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006113100000000 ] - [ 0.0101894600000000, 0.0101894600000000, 0.0003301000000000 ] - [ -0.0101894600000000, 0.0101894600000000, 0.0003301000000000 ] - [ 0.0000000000000000, 0.0002622300000000, 0.0007630800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016636700000000 ] - [ -0.0000996200000000, 0.0000000000000000, 0.0009326100000000 ] - [ 0.0000996200000000, 0.0000000000000000, 0.0009326100000000 ] - [ 0.0000000000000000, -0.0000996200000000, 0.0009326100000000 ] - [ -0.0000231900000000, -0.0000231900000000, 0.0005865400000000 ] - [ 0.0000231900000000, -0.0000231900000000, 0.0005865400000000 ] - [ 0.0000000000000000, 0.0000996200000000, 0.0009326100000000 ] - [ -0.0000231900000000, 0.0000231900000000, 0.0005865400000000 ] - [ 0.0000231900000000, 0.0000231900000000, 0.0005865400000000 ] - [ -0.0006118000000000, 0.0006118000000000, 0.0011493300000000 ] - [ 0.0006118000000000, 0.0006118000000000, 0.0011493300000000 ] - [ 0.0000000000000000, 0.0002564900000000, 0.0004205500000000 ] - [ -0.0002564900000000, 0.0000000000000000, 0.0004205500000000 ] - [ 0.0002564900000000, 0.0000000000000000, 0.0004205500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003234500000000 ] - [ -0.0006118000000000, -0.0006118000000000, 0.0011493300000000 ] - [ 0.0006118000000000, -0.0006118000000000, 0.0011493300000000 ] - [ 0.0000000000000000, -0.0002564900000000, 0.0004205500000000 ] - [ 0.0005570000000000, -0.0005570000000000, -0.0076566900000000 ] - [ -0.0005570000000000, -0.0005570000000000, -0.0076566900000000 ] - [ 0.0000000000000000, 0.0000708500000000, -0.0012499400000000 ] - [ -0.0000708500000000, 0.0000000000000000, -0.0012499400000000 ] - [ 0.0000708500000000, 0.0000000000000000, -0.0012499400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008937200000000 ] - [ 0.0005570000000000, 0.0005570000000000, -0.0076566900000000 ] - [ -0.0005570000000000, 0.0005570000000000, -0.0076566900000000 ] - [ 0.0000000000000000, -0.0000708500000000, -0.0012499400000000 ] - [ -0.0055662100000000, 0.0000000000000000, 0.0003207300000000 ] - [ 0.0055662100000000, 0.0000000000000000, 0.0003207300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007032600000000 ] - [ -0.0008645400000000, 0.0013988100000000, -0.0007435000000000 ] - [ 0.0008645400000000, 0.0013988100000000, -0.0007435000000000 ] - [ 0.0000000000000000, 0.0004705200000000, -0.0003829600000000 ] - [ -0.0008645400000000, -0.0013988100000000, -0.0007435000000000 ] - [ 0.0008645400000000, -0.0013988100000000, -0.0007435000000000 ] - [ 0.0000000000000000, -0.0004705200000000, -0.0003829600000000 ] - [ 0.0000000000000000, -0.0026034900000000, 0.0026053300000000 ] - [ -0.0005867700000000, -0.0004976200000000, 0.0006291600000000 ] - [ 0.0005867700000000, -0.0004976200000000, 0.0006291600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004493800000000 ] - [ -0.0001409800000000, 0.0000000000000000, 0.0002747300000000 ] - [ 0.0001409800000000, 0.0000000000000000, 0.0002747300000000 ] - [ 0.0000000000000000, 0.0026034900000000, 0.0026053300000000 ] - [ -0.0005867700000000, 0.0004976200000000, 0.0006291600000000 ] - [ 0.0005867700000000, 0.0004976200000000, 0.0006291600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0243689000000000 ] - [ -0.0017468200000000, 0.0000000000000000, -0.0009105800000000 ] - [ 0.0017468200000000, 0.0000000000000000, -0.0009105800000000 ] - [ 0.0000000000000000, -0.0017468200000000, -0.0009105800000000 ] - [ -0.0006501300000000, -0.0006501300000000, -0.0008454000000000 ] - [ 0.0006501300000000, -0.0006501300000000, -0.0008454000000000 ] - [ 0.0000000000000000, 0.0017468200000000, -0.0009105800000000 ] - [ -0.0006501300000000, 0.0006501300000000, -0.0008454000000000 ] - [ 0.0006501300000000, 0.0006501300000000, -0.0008454000000000 ] - [ 0.0026034900000000, 0.0000000000000000, 0.0026053300000000 ] - [ -0.0026034900000000, 0.0000000000000000, 0.0026053300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004493800000000 ] - [ 0.0004976200000000, -0.0005867700000000, 0.0006291600000000 ] - [ -0.0004976200000000, -0.0005867700000000, 0.0006291600000000 ] - [ 0.0000000000000000, -0.0001409800000000, 0.0002747300000000 ] - [ 0.0004976200000000, 0.0005867700000000, 0.0006291600000000 ] - [ -0.0004976200000000, 0.0005867700000000, 0.0006291600000000 ] - [ 0.0000000000000000, 0.0001409800000000, 0.0002747300000000 ] - [ 0.0000000000000000, 0.0055662100000000, 0.0003207300000000 ] - [ 0.0013988100000000, 0.0008645400000000, -0.0007435000000000 ] - [ -0.0013988100000000, 0.0008645400000000, -0.0007435000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007032600000000 ] - [ 0.0004705200000000, 0.0000000000000000, -0.0003829600000000 ] - [ -0.0004705200000000, 0.0000000000000000, -0.0003829600000000 ] - [ 0.0000000000000000, -0.0055662100000000, 0.0003207300000000 ] - [ 0.0013988100000000, -0.0008645400000000, -0.0007435000000000 ] - [ -0.0013988100000000, -0.0008645400000000, -0.0007435000000000 ]- atom: 10 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0046360700000000, 0.0000000000000000, 0.0001652900000000 ] - [ 0.0017599900000000, 0.0000000000000000, -0.0017514100000000 ] - [ 0.0017575700000000, 0.0000000000000000, 0.0020299500000000 ] - [ -0.0008314500000000, -0.0000019000000000, 0.0001500200000000 ] - [ 0.0004411900000000, 0.0003874400000000, -0.0002692900000000 ] - [ 0.0004429700000000, -0.0003836700000000, 0.0005600000000000 ] - [ -0.0008314500000000, 0.0000019000000000, 0.0001500200000000 ] - [ 0.0004411900000000, -0.0003874400000000, -0.0002692900000000 ] - [ 0.0004429700000000, 0.0003836700000000, 0.0005600000000000 ] - [ -0.0705853000000000, 0.0000000000000000, 0.0004015000000000 ] - [ 0.0102608600000000, 0.0000000000000000, -0.0000100600000000 ] - [ 0.0101513300000000, 0.0000000000000000, 0.0002853200000000 ] - [ -0.0033498100000000, -0.0000134500000000, 0.0001324500000000 ] - [ 0.0014842900000000, 0.0013834200000000, -0.0003639700000000 ] - [ 0.0014878500000000, -0.0013784000000000, 0.0006407400000000 ] - [ -0.0033498100000000, 0.0000134500000000, 0.0001324500000000 ] - [ 0.0014842900000000, -0.0013834200000000, -0.0003639700000000 ] - [ 0.0014878500000000, 0.0013784000000000, 0.0006407400000000 ] - [ -0.0004439200000000, -0.0002246800000000, -0.0018968600000000 ] - [ -0.0004530400000000, 0.0002192600000000, 0.0016238700000000 ] - [ 0.0009273400000000, 0.0000016300000000, -0.0001346500000000 ] - [ -0.0002813600000000, 0.0000000000000000, -0.0003722900000000 ] - [ -0.0002810400000000, 0.0000000000000000, 0.0001009500000000 ] - [ 0.0005636500000000, 0.0000000000000000, -0.0001335300000000 ] - [ -0.0004439200000000, 0.0002246800000000, -0.0018968600000000 ] - [ -0.0004530400000000, -0.0002192600000000, 0.0016238700000000 ] - [ 0.0009273400000000, -0.0000016300000000, -0.0001346500000000 ] - [ -0.0002067000000000, -0.0000672100000000, 0.0002317500000000 ] - [ -0.0002094700000000, 0.0000639800000000, -0.0005266400000000 ] - [ 0.0004178900000000, -0.0000008600000000, -0.0001472700000000 ] - [ -0.0001299600000000, 0.0000000000000000, -0.0000684500000000 ] - [ -0.0001334000000000, 0.0000000000000000, -0.0002243200000000 ] - [ 0.0002629500000000, 0.0000000000000000, -0.0001461000000000 ] - [ -0.0002067000000000, 0.0000672100000000, 0.0002317500000000 ] - [ -0.0002094700000000, -0.0000639800000000, -0.0005266400000000 ] - [ 0.0004178900000000, 0.0000008600000000, -0.0001472700000000 ] - [ -0.0006512500000000, 0.0000000000000000, 0.0000324700000000 ] - [ 0.0003319000000000, 0.0000000000000000, 0.0002664600000000 ] - [ 0.0003369300000000, 0.0000000000000000, -0.0001845900000000 ] - [ -0.0004492300000000, -0.0000013600000000, 0.0000401800000000 ] - [ 0.0002228400000000, 0.0001249600000000, 0.0001574200000000 ] - [ 0.0002242300000000, -0.0001234200000000, -0.0000798800000000 ] - [ -0.0004492300000000, 0.0000013600000000, 0.0000401800000000 ] - [ 0.0002228400000000, -0.0001249600000000, 0.0001574200000000 ] - [ 0.0002242300000000, 0.0001234200000000, -0.0000798800000000 ] - [ 0.0014530800000000, -0.0100611200000000, 0.0068619800000000 ] - [ 0.0014229300000000, 0.0101367800000000, -0.0069926400000000 ] - [ 0.0032024700000000, 0.0000051300000000, -0.0000426300000000 ] - [ -0.0004105100000000, 0.0000000000000000, 0.0001200100000000 ] - [ -0.0004146900000000, 0.0000000000000000, -0.0002000600000000 ] - [ 0.0008419300000000, 0.0000000000000000, -0.0000404800000000 ] - [ 0.0014530800000000, 0.0100611200000000, 0.0068619800000000 ] - [ 0.0014229300000000, -0.0101367800000000, -0.0069926400000000 ] - [ 0.0032024700000000, -0.0000051300000000, -0.0000426300000000 ] - [ 0.0018218700000000, 0.0000000000000000, 0.0000195800000000 ] - [ -0.0006379700000000, 0.0000000000000000, -0.0009241800000000 ] - [ -0.0006378700000000, 0.0000000000000000, 0.0009354100000000 ] - [ 0.0006942600000000, -0.0000002200000000, 0.0000079200000000 ] - [ -0.0003507300000000, -0.0002342400000000, -0.0003746200000000 ] - [ -0.0003525900000000, 0.0002344800000000, 0.0003899100000000 ] - [ 0.0006942600000000, 0.0000002200000000, 0.0000079200000000 ] - [ -0.0003507300000000, 0.0002342400000000, -0.0003746200000000 ] - [ -0.0003525900000000, -0.0002344800000000, 0.0003899100000000 ] - [ 0.0057258000000000, -0.0035475000000000, -0.0024815300000000 ] - [ 0.0058967400000000, 0.0037458800000000, 0.0025543500000000 ] - [ -0.0013614300000000, -0.0000036000000000, -0.0000098200000000 ] - [ 0.0003008800000000, 0.0000000000000000, -0.0000786500000000 ] - [ 0.0003035600000000, 0.0000000000000000, 0.0000607800000000 ] - [ -0.0006072900000000, 0.0000000000000000, -0.0000090700000000 ] - [ 0.0057258000000000, 0.0035475000000000, -0.0024815300000000 ] - [ 0.0058967400000000, -0.0037458800000000, 0.0025543500000000 ] - [ -0.0013614300000000, 0.0000036000000000, -0.0000098200000000 ] - [ 0.0006086000000000, 0.0010602200000000, -0.0015739900000000 ] - [ 0.0006167400000000, -0.0010648300000000, 0.0017597400000000 ] - [ -0.0010452400000000, -0.0000007300000000, 0.0000933400000000 ] - [ 0.0002177100000000, 0.0000000000000000, -0.0001470600000000 ] - [ 0.0002211400000000, 0.0000000000000000, 0.0003282400000000 ] - [ -0.0004471900000000, 0.0000000000000000, 0.0000895400000000 ] - [ 0.0006086000000000, -0.0010602200000000, -0.0015739900000000 ] - [ 0.0006167400000000, 0.0010648300000000, 0.0017597400000000 ] - [ -0.0010452400000000, 0.0000007300000000, 0.0000933400000000 ] - [ 0.0071182100000000, 0.0000000000000000, 0.0012643200000000 ] - [ 0.0075330800000000, 0.0000000000000000, -0.0016481100000000 ] - [ -0.0028247900000000, 0.0000000000000000, -0.0000074800000000 ] - [ 0.0006897100000000, 0.0006824000000000, -0.0004579200000000 ] - [ 0.0006985900000000, -0.0006805600000000, 0.0004241200000000 ] - [ -0.0012237000000000, -0.0000036200000000, -0.0000174300000000 ] - [ 0.0006897100000000, -0.0006824000000000, -0.0004579200000000 ] - [ 0.0006985900000000, 0.0006805600000000, 0.0004241200000000 ] - [ -0.0012237000000000, 0.0000036200000000, -0.0000174300000000 ] - [ 0.0006577600000000, 0.0000008900000000, 0.0000183800000000 ] - [ -0.0003286400000000, -0.0001374900000000, -0.0001241600000000 ] - [ -0.0003309000000000, 0.0001357800000000, 0.0001589700000000 ] - [ 0.0002685900000000, 0.0000000000000000, 0.0000177600000000 ] - [ -0.0001337500000000, 0.0000000000000000, -0.0000381000000000 ] - [ -0.0001345200000000, 0.0000000000000000, 0.0000696900000000 ] - [ 0.0006577600000000, -0.0000008900000000, 0.0000183800000000 ] - [ -0.0003286400000000, 0.0001374900000000, -0.0001241600000000 ] - [ -0.0003309000000000, -0.0001357800000000, 0.0001589700000000 ] - [ 0.0003518800000000, 0.0000000000000000, -0.0000904500000000 ] - [ -0.0001766100000000, 0.0000000000000000, 0.0005191200000000 ] - [ -0.0001774800000000, 0.0000000000000000, -0.0006990000000000 ] - [ 0.0003215700000000, -0.0000000100000000, -0.0000908000000000 ] - [ -0.0001605700000000, -0.0000604900000000, 0.0000796300000000 ] - [ -0.0001615600000000, 0.0000601200000000, -0.0002580800000000 ] - [ 0.0003215700000000, 0.0000000100000000, -0.0000908000000000 ] - [ -0.0001605700000000, 0.0000604900000000, 0.0000796300000000 ] - [ -0.0001615600000000, -0.0000601200000000, -0.0002580800000000 ] - [ 0.0004049300000000, 0.0000000000000000, 0.0001751100000000 ] - [ 0.0004146100000000, 0.0000000000000000, -0.0001358100000000 ] - [ -0.0007035500000000, 0.0000000000000000, 0.0000164900000000 ] - [ 0.0002126800000000, 0.0001965700000000, 0.0001553000000000 ] - [ 0.0002139300000000, -0.0001957700000000, -0.0001211300000000 ] - [ -0.0004294600000000, -0.0000000900000000, 0.0000165800000000 ] - [ 0.0002126800000000, -0.0001965700000000, 0.0001553000000000 ] - [ 0.0002139300000000, 0.0001957700000000, -0.0001211300000000 ] - [ -0.0004294600000000, 0.0000000900000000, 0.0000165800000000 ] - [ 0.0086638000000000, 0.0000111400000000, -0.0000337700000000 ] - [ -0.0028389900000000, -0.0014113400000000, 0.0008724300000000 ] - [ -0.0028336200000000, 0.0013991900000000, -0.0009002400000000 ] - [ 0.0009496900000000, 0.0000000000000000, -0.0000180200000000 ] - [ -0.0004478400000000, 0.0000000000000000, 0.0003299000000000 ] - [ -0.0004532500000000, 0.0000000000000000, -0.0003642000000000 ] - [ 0.0086638000000000, -0.0000111400000000, -0.0000337700000000 ] - [ -0.0028389900000000, 0.0014113400000000, 0.0008724300000000 ] - [ -0.0028336200000000, -0.0013991900000000, -0.0009002400000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0154278000000000 ] - [ -0.0014531900000000, 0.0000000000000000, 0.0014326300000000 ] - [ 0.0014531900000000, 0.0000000000000000, 0.0014326300000000 ] - [ 0.0000000000000000, -0.0014531900000000, 0.0014326300000000 ] - [ -0.0004515600000000, -0.0004515600000000, 0.0004629000000000 ] - [ 0.0004515600000000, -0.0004515600000000, 0.0004629000000000 ] - [ 0.0000000000000000, 0.0014531900000000, 0.0014326300000000 ] - [ -0.0004515600000000, 0.0004515600000000, 0.0004629000000000 ] - [ 0.0004515600000000, 0.0004515600000000, 0.0004629000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0643363400000000 ] - [ 0.0001330300000000, 0.0000000000000000, -0.0037649200000000 ] - [ -0.0001330300000000, 0.0000000000000000, -0.0037649200000000 ] - [ 0.0000000000000000, 0.0001330300000000, -0.0037649200000000 ] - [ 0.0005015900000000, 0.0005015900000000, -0.0013945100000000 ] - [ -0.0005015900000000, 0.0005015900000000, -0.0013945100000000 ] - [ 0.0000000000000000, -0.0001330300000000, -0.0037649200000000 ] - [ 0.0005015900000000, -0.0005015900000000, -0.0013945100000000 ] - [ -0.0005015900000000, -0.0005015900000000, -0.0013945100000000 ] - [ -0.0017687400000000, 0.0017687400000000, 0.0021943700000000 ] - [ 0.0017687400000000, 0.0017687400000000, 0.0021943700000000 ] - [ 0.0000000000000000, 0.0002393000000000, 0.0001876400000000 ] - [ -0.0002393000000000, 0.0000000000000000, 0.0001876400000000 ] - [ 0.0002393000000000, 0.0000000000000000, 0.0001876400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001055900000000 ] - [ -0.0017687400000000, -0.0017687400000000, 0.0021943700000000 ] - [ 0.0017687400000000, -0.0017687400000000, 0.0021943700000000 ] - [ 0.0000000000000000, -0.0002393000000000, 0.0001876400000000 ] - [ 0.0001595600000000, -0.0001595600000000, 0.0017807500000000 ] - [ -0.0001595600000000, -0.0001595600000000, 0.0017807500000000 ] - [ 0.0000000000000000, -0.0000486900000000, 0.0007610200000000 ] - [ 0.0000486900000000, 0.0000000000000000, 0.0007610200000000 ] - [ -0.0000486900000000, 0.0000000000000000, 0.0007610200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005017700000000 ] - [ 0.0001595600000000, 0.0001595600000000, 0.0017807500000000 ] - [ -0.0001595600000000, 0.0001595600000000, 0.0017807500000000 ] - [ 0.0000000000000000, 0.0000486900000000, 0.0007610200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050034400000000 ] - [ 0.0004735800000000, 0.0000000000000000, 0.0011175900000000 ] - [ -0.0004735800000000, 0.0000000000000000, 0.0011175900000000 ] - [ 0.0000000000000000, 0.0004735800000000, 0.0011175900000000 ] - [ 0.0001602900000000, 0.0001602900000000, 0.0007663400000000 ] - [ -0.0001602900000000, 0.0001602900000000, 0.0007663400000000 ] - [ 0.0000000000000000, -0.0004735800000000, 0.0011175900000000 ] - [ 0.0001602900000000, -0.0001602900000000, 0.0007663400000000 ] - [ -0.0001602900000000, -0.0001602900000000, 0.0007663400000000 ] - [ 0.0082530900000000, -0.0082530900000000, 0.0016286900000000 ] - [ -0.0082530900000000, -0.0082530900000000, 0.0016286900000000 ] - [ 0.0000000000000000, -0.0002123300000000, -0.0002833000000000 ] - [ 0.0002123300000000, 0.0000000000000000, -0.0002833000000000 ] - [ -0.0002123300000000, 0.0000000000000000, -0.0002833000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003486800000000 ] - [ 0.0082530900000000, 0.0082530900000000, 0.0016286900000000 ] - [ -0.0082530900000000, 0.0082530900000000, 0.0016286900000000 ] - [ 0.0000000000000000, 0.0002123300000000, -0.0002833000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028887300000000 ] - [ -0.0006802700000000, 0.0000000000000000, -0.0001917400000000 ] - [ 0.0006802700000000, 0.0000000000000000, -0.0001917400000000 ] - [ 0.0000000000000000, -0.0006802700000000, -0.0001917400000000 ] - [ -0.0002677300000000, -0.0002677300000000, -0.0000277000000000 ] - [ 0.0002677300000000, -0.0002677300000000, -0.0000277000000000 ] - [ 0.0000000000000000, 0.0006802700000000, -0.0001917400000000 ] - [ -0.0002677300000000, 0.0002677300000000, -0.0000277000000000 ] - [ 0.0002677300000000, 0.0002677300000000, -0.0000277000000000 ] - [ -0.0010462600000000, 0.0010462600000000, 0.0035236900000000 ] - [ 0.0010462600000000, 0.0010462600000000, 0.0035236900000000 ] - [ 0.0000000000000000, 0.0001171500000000, 0.0005453000000000 ] - [ -0.0001171500000000, 0.0000000000000000, 0.0005453000000000 ] - [ 0.0001171500000000, 0.0000000000000000, 0.0005453000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002866200000000 ] - [ -0.0010462600000000, -0.0010462600000000, 0.0035236900000000 ] - [ 0.0010462600000000, -0.0010462600000000, 0.0035236900000000 ] - [ 0.0000000000000000, -0.0001171500000000, 0.0005453000000000 ] - [ -0.0013007800000000, 0.0013007800000000, -0.0021764400000000 ] - [ 0.0013007800000000, 0.0013007800000000, -0.0021764400000000 ] - [ 0.0000000000000000, 0.0002578100000000, -0.0003576200000000 ] - [ -0.0002578100000000, 0.0000000000000000, -0.0003576200000000 ] - [ 0.0002578100000000, 0.0000000000000000, -0.0003576200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002349300000000 ] - [ -0.0013007800000000, -0.0013007800000000, -0.0021764400000000 ] - [ 0.0013007800000000, -0.0013007800000000, -0.0021764400000000 ] - [ 0.0000000000000000, -0.0002578100000000, -0.0003576200000000 ] - [ 0.0025046600000000, 0.0000000000000000, 0.0086780100000000 ] - [ -0.0025046600000000, 0.0000000000000000, 0.0086780100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006085600000000 ] - [ -0.0008094900000000, 0.0014995000000000, 0.0010358000000000 ] - [ 0.0008094900000000, 0.0014995000000000, 0.0010358000000000 ] - [ 0.0000000000000000, 0.0005128800000000, 0.0005382000000000 ] - [ -0.0008094900000000, -0.0014995000000000, 0.0010358000000000 ] - [ 0.0008094900000000, -0.0014995000000000, 0.0010358000000000 ] - [ 0.0000000000000000, -0.0005128800000000, 0.0005382000000000 ] - [ 0.0000000000000000, -0.0007663700000000, -0.0018560700000000 ] - [ -0.0003432100000000, -0.0001329500000000, -0.0008138900000000 ] - [ 0.0003432100000000, -0.0001329500000000, -0.0008138900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005690900000000 ] - [ -0.0000837900000000, 0.0000000000000000, -0.0004153300000000 ] - [ 0.0000837900000000, 0.0000000000000000, -0.0004153300000000 ] - [ 0.0000000000000000, 0.0007663700000000, -0.0018560700000000 ] - [ -0.0003432100000000, 0.0001329500000000, -0.0008138900000000 ] - [ 0.0003432100000000, 0.0001329500000000, -0.0008138900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042453700000000 ] - [ 0.0000549000000000, 0.0000000000000000, -0.0014796400000000 ] - [ -0.0000549000000000, 0.0000000000000000, -0.0014796400000000 ] - [ 0.0000000000000000, 0.0000549000000000, -0.0014796400000000 ] - [ 0.0000833300000000, 0.0000833300000000, -0.0008956000000000 ] - [ -0.0000833300000000, 0.0000833300000000, -0.0008956000000000 ] - [ 0.0000000000000000, -0.0000549000000000, -0.0014796400000000 ] - [ 0.0000833300000000, -0.0000833300000000, -0.0008956000000000 ] - [ -0.0000833300000000, -0.0000833300000000, -0.0008956000000000 ] - [ 0.0007663700000000, 0.0000000000000000, -0.0018560700000000 ] - [ -0.0007663700000000, 0.0000000000000000, -0.0018560700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005690900000000 ] - [ 0.0001329500000000, -0.0003432100000000, -0.0008138900000000 ] - [ -0.0001329500000000, -0.0003432100000000, -0.0008138900000000 ] - [ 0.0000000000000000, -0.0000837900000000, -0.0004153300000000 ] - [ 0.0001329500000000, 0.0003432100000000, -0.0008138900000000 ] - [ -0.0001329500000000, 0.0003432100000000, -0.0008138900000000 ] - [ 0.0000000000000000, 0.0000837900000000, -0.0004153300000000 ] - [ 0.0000000000000000, -0.0025046600000000, 0.0086780100000000 ] - [ 0.0014995000000000, 0.0008094900000000, 0.0010358000000000 ] - [ -0.0014995000000000, 0.0008094900000000, 0.0010358000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006085600000000 ] - [ 0.0005128800000000, 0.0000000000000000, 0.0005382000000000 ] - [ -0.0005128800000000, 0.0000000000000000, 0.0005382000000000 ] - [ 0.0000000000000000, 0.0025046600000000, 0.0086780100000000 ] - [ 0.0014995000000000, -0.0008094900000000, 0.0010358000000000 ] - [ -0.0014995000000000, -0.0008094900000000, 0.0010358000000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0152992900000000 ] - [ 0.0014574700000000, 0.0000000000000000, -0.0011317300000000 ] - [ -0.0014574700000000, 0.0000000000000000, -0.0011317300000000 ] - [ 0.0000000000000000, 0.0014574700000000, -0.0011317300000000 ] - [ 0.0004531100000000, 0.0004531100000000, -0.0001632500000000 ] - [ -0.0004531100000000, 0.0004531100000000, -0.0001632500000000 ] - [ 0.0000000000000000, -0.0014574700000000, -0.0011317300000000 ] - [ 0.0004531100000000, -0.0004531100000000, -0.0001632500000000 ] - [ -0.0004531100000000, -0.0004531100000000, -0.0001632500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0653600400000000 ] - [ -0.0001615300000000, 0.0000000000000000, 0.0040330400000000 ] - [ 0.0001615300000000, 0.0000000000000000, 0.0040330400000000 ] - [ 0.0000000000000000, -0.0001615300000000, 0.0040330400000000 ] - [ -0.0005040700000000, -0.0005040700000000, 0.0016682600000000 ] - [ 0.0005040700000000, -0.0005040700000000, 0.0016682600000000 ] - [ 0.0000000000000000, 0.0001615300000000, 0.0040330400000000 ] - [ -0.0005040700000000, 0.0005040700000000, 0.0016682600000000 ] - [ 0.0005040700000000, 0.0005040700000000, 0.0016682600000000 ] - [ 0.0017517400000000, -0.0017517400000000, -0.0024611600000000 ] - [ -0.0017517400000000, -0.0017517400000000, -0.0024611600000000 ] - [ 0.0000000000000000, -0.0002349700000000, -0.0004619400000000 ] - [ 0.0002349700000000, 0.0000000000000000, -0.0004619400000000 ] - [ -0.0002349700000000, 0.0000000000000000, -0.0004619400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003720700000000 ] - [ 0.0017517400000000, 0.0017517400000000, -0.0024611600000000 ] - [ -0.0017517400000000, 0.0017517400000000, -0.0024611600000000 ] - [ 0.0000000000000000, 0.0002349700000000, -0.0004619400000000 ] - [ -0.0001621500000000, 0.0001621500000000, -0.0020707400000000 ] - [ 0.0001621500000000, 0.0001621500000000, -0.0020707400000000 ] - [ 0.0000000000000000, 0.0000464000000000, -0.0010517600000000 ] - [ -0.0000464000000000, 0.0000000000000000, -0.0010517600000000 ] - [ 0.0000464000000000, 0.0000000000000000, -0.0010517600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007936100000000 ] - [ -0.0001621500000000, -0.0001621500000000, -0.0020707400000000 ] - [ 0.0001621500000000, -0.0001621500000000, -0.0020707400000000 ] - [ 0.0000000000000000, -0.0000464000000000, -0.0010517600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049128300000000 ] - [ -0.0004702000000000, 0.0000000000000000, -0.0010288500000000 ] - [ 0.0004702000000000, 0.0000000000000000, -0.0010288500000000 ] - [ 0.0000000000000000, -0.0004702000000000, -0.0010288500000000 ] - [ -0.0001569300000000, -0.0001569300000000, -0.0006807800000000 ] - [ 0.0001569300000000, -0.0001569300000000, -0.0006807800000000 ] - [ 0.0000000000000000, 0.0004702000000000, -0.0010288500000000 ] - [ -0.0001569300000000, 0.0001569300000000, -0.0006807800000000 ] - [ 0.0001569300000000, 0.0001569300000000, -0.0006807800000000 ] - [ -0.0082872700000000, 0.0082872700000000, -0.0017069900000000 ] - [ 0.0082872700000000, 0.0082872700000000, -0.0017069900000000 ] - [ 0.0000000000000000, 0.0002115500000000, 0.0001963200000000 ] - [ -0.0002115500000000, 0.0000000000000000, 0.0001963200000000 ] - [ 0.0002115500000000, 0.0000000000000000, 0.0001963200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002628100000000 ] - [ -0.0082872700000000, -0.0082872700000000, -0.0017069900000000 ] - [ 0.0082872700000000, -0.0082872700000000, -0.0017069900000000 ] - [ 0.0000000000000000, -0.0002115500000000, 0.0001963200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025270800000000 ] - [ 0.0006760500000000, 0.0000000000000000, 0.0002088600000000 ] - [ -0.0006760500000000, 0.0000000000000000, 0.0002088600000000 ] - [ 0.0000000000000000, 0.0006760500000000, 0.0002088600000000 ] - [ 0.0002675000000000, 0.0002675000000000, 0.0000449100000000 ] - [ -0.0002675000000000, 0.0002675000000000, 0.0000449100000000 ] - [ 0.0000000000000000, -0.0006760500000000, 0.0002088600000000 ] - [ 0.0002675000000000, -0.0002675000000000, 0.0000449100000000 ] - [ -0.0002675000000000, -0.0002675000000000, 0.0000449100000000 ] - [ 0.0010164700000000, -0.0010164700000000, -0.0035224400000000 ] - [ -0.0010164700000000, -0.0010164700000000, -0.0035224400000000 ] - [ 0.0000000000000000, -0.0001170000000000, -0.0005570900000000 ] - [ 0.0001170000000000, 0.0000000000000000, -0.0005570900000000 ] - [ -0.0001170000000000, 0.0000000000000000, -0.0005570900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002991400000000 ] - [ 0.0010164700000000, 0.0010164700000000, -0.0035224400000000 ] - [ -0.0010164700000000, 0.0010164700000000, -0.0035224400000000 ] - [ 0.0000000000000000, 0.0001170000000000, -0.0005570900000000 ] - [ 0.0013079400000000, -0.0013079400000000, 0.0023540000000000 ] - [ -0.0013079400000000, -0.0013079400000000, 0.0023540000000000 ] - [ 0.0000000000000000, -0.0002565300000000, 0.0005310400000000 ] - [ 0.0002565300000000, 0.0000000000000000, 0.0005310400000000 ] - [ -0.0002565300000000, 0.0000000000000000, 0.0005310400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004096800000000 ] - [ 0.0013079400000000, 0.0013079400000000, 0.0023540000000000 ] - [ -0.0013079400000000, 0.0013079400000000, 0.0023540000000000 ] - [ 0.0000000000000000, 0.0002565300000000, 0.0005310400000000 ] - [ -0.0028587100000000, 0.0000000000000000, -0.0089815300000000 ] - [ 0.0028587100000000, 0.0000000000000000, -0.0089815300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006429400000000 ] - [ 0.0008063900000000, -0.0015012700000000, -0.0010702900000000 ] - [ -0.0008063900000000, -0.0015012700000000, -0.0010702900000000 ] - [ 0.0000000000000000, -0.0005131100000000, -0.0005719000000000 ] - [ 0.0008063900000000, 0.0015012700000000, -0.0010702900000000 ] - [ -0.0008063900000000, 0.0015012700000000, -0.0010702900000000 ] - [ 0.0000000000000000, 0.0005131100000000, -0.0005719000000000 ] - [ 0.0000000000000000, 0.0007589500000000, 0.0018823800000000 ] - [ 0.0003399000000000, 0.0001342600000000, 0.0008434600000000 ] - [ -0.0003399000000000, 0.0001342600000000, 0.0008434600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005998200000000 ] - [ 0.0000838900000000, 0.0000000000000000, 0.0004474000000000 ] - [ -0.0000838900000000, 0.0000000000000000, 0.0004474000000000 ] - [ 0.0000000000000000, -0.0007589500000000, 0.0018823800000000 ] - [ 0.0003399000000000, -0.0001342600000000, 0.0008434600000000 ] - [ -0.0003399000000000, -0.0001342600000000, 0.0008434600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041027300000000 ] - [ -0.0000579600000000, 0.0000000000000000, 0.0013015300000000 ] - [ 0.0000579600000000, 0.0000000000000000, 0.0013015300000000 ] - [ 0.0000000000000000, -0.0000579600000000, 0.0013015300000000 ] - [ -0.0000839900000000, -0.0000839900000000, 0.0007148500000000 ] - [ 0.0000839900000000, -0.0000839900000000, 0.0007148500000000 ] - [ 0.0000000000000000, 0.0000579600000000, 0.0013015300000000 ] - [ -0.0000839900000000, 0.0000839900000000, 0.0007148500000000 ] - [ 0.0000839900000000, 0.0000839900000000, 0.0007148500000000 ] - [ -0.0007589500000000, 0.0000000000000000, 0.0018823800000000 ] - [ 0.0007589500000000, 0.0000000000000000, 0.0018823800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005998200000000 ] - [ -0.0001342600000000, 0.0003399000000000, 0.0008434600000000 ] - [ 0.0001342600000000, 0.0003399000000000, 0.0008434600000000 ] - [ 0.0000000000000000, 0.0000838900000000, 0.0004474000000000 ] - [ -0.0001342600000000, -0.0003399000000000, 0.0008434600000000 ] - [ 0.0001342600000000, -0.0003399000000000, 0.0008434600000000 ] - [ 0.0000000000000000, -0.0000838900000000, 0.0004474000000000 ] - [ 0.0000000000000000, 0.0028587100000000, -0.0089815300000000 ] - [ -0.0015012700000000, -0.0008063900000000, -0.0010702900000000 ] - [ 0.0015012700000000, -0.0008063900000000, -0.0010702900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006429400000000 ] - [ -0.0005131100000000, 0.0000000000000000, -0.0005719000000000 ] - [ 0.0005131100000000, 0.0000000000000000, -0.0005719000000000 ] - [ 0.0000000000000000, -0.0028587100000000, -0.0089815300000000 ] - [ -0.0015012700000000, 0.0008063900000000, -0.0010702900000000 ] - [ 0.0015012700000000, 0.0008063900000000, -0.0010702900000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010719700000000, 0.0000000000000000, 0.0001354200000000 ] - [ 0.0005616000000000, 0.0000000000000000, 0.0016024500000000 ] - [ 0.0005624500000000, 0.0000000000000000, -0.0013064100000000 ] - [ -0.0007087900000000, 0.0000003200000000, 0.0001450300000000 ] - [ 0.0003515800000000, 0.0002373100000000, 0.0005974500000000 ] - [ 0.0003508000000000, -0.0002357400000000, -0.0003030500000000 ] - [ -0.0007087900000000, -0.0000003200000000, 0.0001450300000000 ] - [ 0.0003515800000000, -0.0002373100000000, 0.0005974500000000 ] - [ 0.0003508000000000, 0.0002357400000000, -0.0003030500000000 ] - [ -0.0006510600000000, 0.0000000000000000, 0.0001381800000000 ] - [ 0.0003340400000000, 0.0000000000000000, -0.0003366400000000 ] - [ 0.0003345200000000, 0.0000000000000000, 0.0006114600000000 ] - [ -0.0004502200000000, 0.0000004300000000, 0.0001376800000000 ] - [ 0.0002240400000000, 0.0001240400000000, -0.0000213400000000 ] - [ 0.0002244600000000, -0.0001238800000000, 0.0002959900000000 ] - [ -0.0004502200000000, -0.0000004300000000, 0.0001376800000000 ] - [ 0.0002240400000000, -0.0001240400000000, -0.0000213400000000 ] - [ 0.0002244600000000, 0.0001238800000000, 0.0002959900000000 ] - [ 0.0014381300000000, -0.0100669500000000, 0.0081100800000000 ] - [ 0.0014365300000000, 0.0101306400000000, -0.0084313200000000 ] - [ 0.0032029800000000, 0.0000011900000000, -0.0001380600000000 ] - [ -0.0004116600000000, 0.0000000000000000, 0.0000766100000000 ] - [ -0.0004136100000000, 0.0000000000000000, -0.0003471300000000 ] - [ 0.0008406500000000, 0.0000000000000000, -0.0001337600000000 ] - [ 0.0014381300000000, 0.0100669500000000, 0.0081100800000000 ] - [ 0.0014365300000000, -0.0101306400000000, -0.0084313200000000 ] - [ 0.0032029800000000, -0.0000011900000000, -0.0001380600000000 ] - [ 0.0036273200000000, -0.0104336600000000, -0.0103143700000000 ] - [ 0.0036252100000000, 0.0105175300000000, 0.0101002100000000 ] - [ 0.0028708400000000, 0.0000011900000000, -0.0001465400000000 ] - [ -0.0004540800000000, 0.0000000000000000, -0.0004108900000000 ] - [ -0.0004597900000000, 0.0000000000000000, 0.0001143100000000 ] - [ 0.0009336500000000, 0.0000000000000000, -0.0001461400000000 ] - [ 0.0036273200000000, 0.0104336600000000, -0.0103143700000000 ] - [ 0.0036252100000000, -0.0105175300000000, 0.0101002100000000 ] - [ 0.0028708400000000, -0.0000011900000000, -0.0001465400000000 ] - [ -0.1739012500000000, 0.0000000000000000, 0.0009831900000000 ] - [ 0.0170044400000000, 0.0000000000000000, 0.0022134600000000 ] - [ 0.0169397500000000, 0.0000000000000000, -0.0021573500000000 ] - [ -0.0017036200000000, -0.0000211100000000, 0.0000337800000000 ] - [ 0.0009959500000000, 0.0026598100000000, 0.0001870600000000 ] - [ 0.0009989900000000, -0.0026521600000000, -0.0001106500000000 ] - [ -0.0017036200000000, 0.0000211100000000, 0.0000337800000000 ] - [ 0.0009959500000000, -0.0026598100000000, 0.0001870600000000 ] - [ 0.0009989900000000, 0.0026521600000000, -0.0001106500000000 ] - [ -0.0003479500000000, -0.0002360600000000, -0.0005836900000000 ] - [ -0.0003497000000000, 0.0002367200000000, 0.0005057500000000 ] - [ 0.0007118300000000, 0.0000005200000000, -0.0000394100000000 ] - [ -0.0001757300000000, 0.0000000000000000, -0.0000876200000000 ] - [ -0.0001770200000000, 0.0000000000000000, 0.0000071600000000 ] - [ 0.0003539600000000, 0.0000000000000000, -0.0000402600000000 ] - [ -0.0003479500000000, 0.0002360600000000, -0.0005836900000000 ] - [ -0.0003497000000000, -0.0002367200000000, 0.0005057500000000 ] - [ 0.0007118300000000, -0.0000005200000000, -0.0000394100000000 ] - [ 0.0039054700000000, 0.0000000000000000, 0.0000137200000000 ] - [ -0.0016296800000000, 0.0000000000000000, 0.0018400600000000 ] - [ -0.0016276200000000, 0.0000000000000000, -0.0018296000000000 ] - [ 0.0012901500000000, -0.0000002500000000, 0.0000030800000000 ] - [ -0.0006768000000000, -0.0005135700000000, 0.0002848600000000 ] - [ -0.0006746500000000, 0.0005104600000000, -0.0002721100000000 ] - [ 0.0012901500000000, 0.0000002500000000, 0.0000030800000000 ] - [ -0.0006768000000000, 0.0005135700000000, 0.0002848600000000 ] - [ -0.0006746500000000, -0.0005104600000000, -0.0002721100000000 ] - [ 0.0002086400000000, 0.0000190000000000, -0.0005566200000000 ] - [ 0.0002092800000000, -0.0000186700000000, 0.0005440900000000 ] - [ -0.0004021200000000, 0.0000001500000000, -0.0000070700000000 ] - [ 0.0001240700000000, 0.0000000000000000, -0.0000837600000000 ] - [ 0.0001249100000000, 0.0000000000000000, 0.0000671100000000 ] - [ -0.0002515300000000, 0.0000000000000000, -0.0000074300000000 ] - [ 0.0002086400000000, -0.0000190000000000, -0.0005566200000000 ] - [ 0.0002092800000000, 0.0000186700000000, 0.0005440900000000 ] - [ -0.0004021200000000, -0.0000001500000000, -0.0000070700000000 ] - [ 0.0003944600000000, -0.0000031000000000, 0.0022348600000000 ] - [ 0.0003981800000000, 0.0000055200000000, -0.0020658800000000 ] - [ -0.0007370600000000, -0.0000007200000000, 0.0000891100000000 ] - [ 0.0002108100000000, 0.0000000000000000, 0.0003111300000000 ] - [ 0.0002116900000000, 0.0000000000000000, -0.0001271200000000 ] - [ -0.0004240200000000, 0.0000000000000000, 0.0000886300000000 ] - [ 0.0003944600000000, 0.0000031000000000, 0.0022348600000000 ] - [ 0.0003981800000000, -0.0000055200000000, -0.0020658800000000 ] - [ -0.0007370600000000, 0.0000007200000000, 0.0000891100000000 ] - [ 0.0003044100000000, 0.0000000000000000, 0.0003202500000000 ] - [ 0.0003062000000000, 0.0000000000000000, -0.0003531400000000 ] - [ -0.0006810100000000, 0.0000000000000000, -0.0000168300000000 ] - [ 0.0001690400000000, 0.0002254200000000, 0.0001043500000000 ] - [ 0.0001696600000000, -0.0002278200000000, -0.0001380500000000 ] - [ -0.0003373700000000, -0.0000002500000000, -0.0000168800000000 ] - [ 0.0001690400000000, -0.0002254200000000, 0.0001043500000000 ] - [ 0.0001696600000000, 0.0002278200000000, -0.0001380500000000 ] - [ -0.0003373700000000, 0.0000002500000000, -0.0000168800000000 ] - [ 0.0085439600000000, -0.0001100900000000, 0.0000329100000000 ] - [ -0.0040919100000000, -0.0059102400000000, 0.0001532500000000 ] - [ -0.0040794600000000, 0.0059202600000000, -0.0001160400000000 ] - [ 0.0008749200000000, 0.0000000000000000, 0.0000181500000000 ] - [ -0.0004076500000000, 0.0000000000000000, 0.0001192900000000 ] - [ -0.0004104400000000, 0.0000000000000000, -0.0000875200000000 ] - [ 0.0085439600000000, 0.0001100900000000, 0.0000329100000000 ] - [ -0.0040919100000000, 0.0059102400000000, 0.0001532500000000 ] - [ -0.0040794600000000, -0.0059202600000000, -0.0001160400000000 ] - [ 0.0120479400000000, 0.0000000000000000, -0.0003028900000000 ] - [ -0.0040145000000000, 0.0000000000000000, -0.0041339600000000 ] - [ -0.0039981900000000, 0.0000000000000000, 0.0039482900000000 ] - [ 0.0017324600000000, 0.0000022500000000, -0.0000826900000000 ] - [ -0.0009628500000000, -0.0009495000000000, -0.0005470800000000 ] - [ -0.0009617700000000, 0.0009457400000000, 0.0003698300000000 ] - [ 0.0017324600000000, -0.0000022500000000, -0.0000826900000000 ] - [ -0.0009628500000000, 0.0009495000000000, -0.0005470800000000 ] - [ -0.0009617700000000, -0.0009457400000000, 0.0003698300000000 ] - [ 0.0501990400000000, 0.0000000000000000, 0.0083822800000000 ] - [ 0.0542445700000000, 0.0000000000000000, -0.0091242600000000 ] - [ -0.0042489500000000, 0.0000000000000000, 0.0000201100000000 ] - [ 0.0018666700000000, 0.0012549100000000, 0.0002985100000000 ] - [ 0.0018902600000000, -0.0012564400000000, -0.0002668400000000 ] - [ -0.0029636100000000, -0.0000007200000000, 0.0000167400000000 ] - [ 0.0018666700000000, -0.0012549100000000, 0.0002985100000000 ] - [ 0.0018902600000000, 0.0012564400000000, -0.0002668400000000 ] - [ -0.0029636100000000, 0.0000007200000000, 0.0000167400000000 ] - [ 0.0008921200000000, 0.0000003600000000, -0.0000163700000000 ] - [ -0.0004403400000000, -0.0001851200000000, -0.0001651600000000 ] - [ -0.0004399500000000, 0.0001845400000000, 0.0001304400000000 ] - [ 0.0003845700000000, 0.0000000000000000, -0.0000168800000000 ] - [ -0.0001912000000000, 0.0000000000000000, -0.0000410700000000 ] - [ -0.0001934100000000, 0.0000000000000000, 0.0000077100000000 ] - [ 0.0008921200000000, -0.0000003600000000, -0.0000163700000000 ] - [ -0.0004403400000000, 0.0001851200000000, -0.0001651600000000 ] - [ -0.0004399500000000, -0.0001845400000000, 0.0001304400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0120605300000000 ] - [ 0.0012222100000000, 0.0000000000000000, 0.0006858700000000 ] - [ -0.0012222100000000, 0.0000000000000000, 0.0006858700000000 ] - [ 0.0000000000000000, 0.0012222100000000, 0.0006858700000000 ] - [ 0.0003549600000000, 0.0003549600000000, 0.0004733000000000 ] - [ -0.0003549600000000, 0.0003549600000000, 0.0004733000000000 ] - [ 0.0000000000000000, -0.0012222100000000, 0.0006858700000000 ] - [ 0.0003549600000000, -0.0003549600000000, 0.0004733000000000 ] - [ -0.0003549600000000, -0.0003549600000000, 0.0004733000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050690900000000 ] - [ -0.0002237000000000, 0.0000000000000000, 0.0012055000000000 ] - [ 0.0002237000000000, 0.0000000000000000, 0.0012055000000000 ] - [ 0.0000000000000000, -0.0002237000000000, 0.0012055000000000 ] - [ -0.0001173600000000, -0.0001173600000000, 0.0008552900000000 ] - [ 0.0001173600000000, -0.0001173600000000, 0.0008552900000000 ] - [ 0.0000000000000000, 0.0002237000000000, 0.0012055000000000 ] - [ -0.0001173600000000, 0.0001173600000000, 0.0008552900000000 ] - [ 0.0001173600000000, 0.0001173600000000, 0.0008552900000000 ] - [ 0.0068999500000000, -0.0068999500000000, 0.0015584400000000 ] - [ -0.0068999500000000, -0.0068999500000000, 0.0015584400000000 ] - [ 0.0000000000000000, -0.0001597600000000, -0.0003656400000000 ] - [ 0.0001597600000000, 0.0000000000000000, -0.0003656400000000 ] - [ -0.0001597600000000, 0.0000000000000000, -0.0003656400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004307300000000 ] - [ 0.0068999500000000, 0.0068999500000000, 0.0015584400000000 ] - [ -0.0068999500000000, 0.0068999500000000, 0.0015584400000000 ] - [ 0.0000000000000000, 0.0001597600000000, -0.0003656400000000 ] - [ -0.0098707200000000, 0.0098707200000000, -0.0005546400000000 ] - [ 0.0098707200000000, 0.0098707200000000, -0.0005546400000000 ] - [ 0.0000000000000000, -0.0000631800000000, -0.0009512900000000 ] - [ 0.0000631800000000, 0.0000000000000000, -0.0009512900000000 ] - [ -0.0000631800000000, 0.0000000000000000, -0.0009512900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007986000000000 ] - [ -0.0098707200000000, -0.0098707200000000, -0.0005546400000000 ] - [ 0.0098707200000000, -0.0098707200000000, -0.0005546400000000 ] - [ 0.0000000000000000, 0.0000631800000000, -0.0009512900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1498372100000000 ] - [ -0.0022018700000000, 0.0000000000000000, -0.0011067500000000 ] - [ 0.0022018700000000, 0.0000000000000000, -0.0011067500000000 ] - [ 0.0000000000000000, -0.0022018700000000, -0.0011067500000000 ] - [ -0.0001498200000000, -0.0001498200000000, -0.0013053900000000 ] - [ 0.0001498200000000, -0.0001498200000000, -0.0013053900000000 ] - [ 0.0000000000000000, 0.0022018700000000, -0.0011067500000000 ] - [ -0.0001498200000000, 0.0001498200000000, -0.0013053900000000 ] - [ 0.0001498200000000, 0.0001498200000000, -0.0013053900000000 ] - [ -0.0005442200000000, 0.0005442200000000, 0.0020221700000000 ] - [ 0.0005442200000000, 0.0005442200000000, 0.0020221700000000 ] - [ 0.0000000000000000, 0.0000478600000000, 0.0003253400000000 ] - [ -0.0000478600000000, 0.0000000000000000, 0.0003253400000000 ] - [ 0.0000478600000000, 0.0000000000000000, 0.0003253400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004163800000000 ] - [ -0.0005442200000000, -0.0005442200000000, 0.0020221700000000 ] - [ 0.0005442200000000, -0.0005442200000000, 0.0020221700000000 ] - [ 0.0000000000000000, -0.0000478600000000, 0.0003253400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040915600000000 ] - [ 0.0005664800000000, 0.0000000000000000, 0.0001040900000000 ] - [ -0.0005664800000000, 0.0000000000000000, 0.0001040900000000 ] - [ 0.0000000000000000, 0.0005664800000000, 0.0001040900000000 ] - [ 0.0003385700000000, 0.0003385700000000, -0.0001196200000000 ] - [ -0.0003385700000000, 0.0003385700000000, -0.0001196200000000 ] - [ 0.0000000000000000, -0.0005664800000000, 0.0001040900000000 ] - [ 0.0003385700000000, -0.0003385700000000, -0.0001196200000000 ] - [ -0.0003385700000000, -0.0003385700000000, -0.0001196200000000 ] - [ -0.0004327500000000, 0.0004327500000000, -0.0011298000000000 ] - [ 0.0004327500000000, 0.0004327500000000, -0.0011298000000000 ] - [ 0.0000000000000000, 0.0000182900000000, -0.0003572700000000 ] - [ -0.0000182900000000, 0.0000000000000000, -0.0003572700000000 ] - [ 0.0000182900000000, 0.0000000000000000, -0.0003572700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002651500000000 ] - [ -0.0004327500000000, -0.0004327500000000, -0.0011298000000000 ] - [ 0.0004327500000000, -0.0004327500000000, -0.0011298000000000 ] - [ 0.0000000000000000, -0.0000182900000000, -0.0003572700000000 ] - [ 0.0014945800000000, -0.0014945800000000, -0.0018803300000000 ] - [ -0.0014945800000000, -0.0014945800000000, -0.0018803300000000 ] - [ 0.0000000000000000, -0.0000765900000000, 0.0001194200000000 ] - [ 0.0000765900000000, 0.0000000000000000, 0.0001194200000000 ] - [ -0.0000765900000000, 0.0000000000000000, 0.0001194200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000093100000000 ] - [ 0.0014945800000000, 0.0014945800000000, -0.0018803300000000 ] - [ -0.0014945800000000, 0.0014945800000000, -0.0018803300000000 ] - [ 0.0000000000000000, 0.0000765900000000, 0.0001194200000000 ] - [ 0.0006502500000000, 0.0000000000000000, -0.0019183600000000 ] - [ -0.0006502500000000, 0.0000000000000000, -0.0019183600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004543800000000 ] - [ 0.0000506300000000, -0.0003587100000000, -0.0007117400000000 ] - [ -0.0000506300000000, -0.0003587100000000, -0.0007117400000000 ] - [ 0.0000000000000000, -0.0000787700000000, -0.0004052100000000 ] - [ 0.0000506300000000, 0.0003587100000000, -0.0007117400000000 ] - [ -0.0000506300000000, 0.0003587100000000, -0.0007117400000000 ] - [ 0.0000000000000000, 0.0000787700000000, -0.0004052100000000 ] - [ 0.0000000000000000, -0.0078810800000000, 0.0106744800000000 ] - [ 0.0005583600000000, 0.0009871000000000, 0.0013885200000000 ] - [ -0.0005583600000000, 0.0009871000000000, 0.0013885200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006749300000000 ] - [ 0.0001871600000000, 0.0000000000000000, 0.0005811300000000 ] - [ -0.0001871600000000, 0.0000000000000000, 0.0005811300000000 ] - [ 0.0000000000000000, 0.0078810800000000, 0.0106744800000000 ] - [ 0.0005583600000000, -0.0009871000000000, 0.0013885200000000 ] - [ -0.0005583600000000, -0.0009871000000000, 0.0013885200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0875473000000000 ] - [ -0.0009530700000000, 0.0000000000000000, 0.0020410800000000 ] - [ 0.0009530700000000, 0.0000000000000000, 0.0020410800000000 ] - [ 0.0000000000000000, -0.0009530700000000, 0.0020410800000000 ] - [ -0.0008133700000000, -0.0008133700000000, 0.0005645000000000 ] - [ 0.0008133700000000, -0.0008133700000000, 0.0005645000000000 ] - [ 0.0000000000000000, 0.0009530700000000, 0.0020410800000000 ] - [ -0.0008133700000000, 0.0008133700000000, 0.0005645000000000 ] - [ 0.0008133700000000, 0.0008133700000000, 0.0005645000000000 ] - [ 0.0078810800000000, 0.0000000000000000, 0.0106744800000000 ] - [ -0.0078810800000000, 0.0000000000000000, 0.0106744800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006749300000000 ] - [ -0.0009871000000000, 0.0005583600000000, 0.0013885200000000 ] - [ 0.0009871000000000, 0.0005583600000000, 0.0013885200000000 ] - [ 0.0000000000000000, 0.0001871600000000, 0.0005811300000000 ] - [ -0.0009871000000000, -0.0005583600000000, 0.0013885200000000 ] - [ 0.0009871000000000, -0.0005583600000000, 0.0013885200000000 ] - [ 0.0000000000000000, -0.0001871600000000, 0.0005811300000000 ] - [ 0.0000000000000000, -0.0006502500000000, -0.0019183600000000 ] - [ -0.0003587100000000, -0.0000506300000000, -0.0007117400000000 ] - [ 0.0003587100000000, -0.0000506300000000, -0.0007117400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004543800000000 ] - [ -0.0000787700000000, 0.0000000000000000, -0.0004052100000000 ] - [ 0.0000787700000000, 0.0000000000000000, -0.0004052100000000 ] - [ 0.0000000000000000, 0.0006502500000000, -0.0019183600000000 ] - [ -0.0003587100000000, 0.0000506300000000, -0.0007117400000000 ] - [ 0.0003587100000000, 0.0000506300000000, -0.0007117400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0117093800000000 ] - [ -0.0012200000000000, 0.0000000000000000, -0.0003949200000000 ] - [ 0.0012200000000000, 0.0000000000000000, -0.0003949200000000 ] - [ 0.0000000000000000, -0.0012200000000000, -0.0003949200000000 ] - [ -0.0003539200000000, -0.0003539200000000, -0.0001819100000000 ] - [ 0.0003539200000000, -0.0003539200000000, -0.0001819100000000 ] - [ 0.0000000000000000, 0.0012200000000000, -0.0003949200000000 ] - [ -0.0003539200000000, 0.0003539200000000, -0.0001819100000000 ] - [ 0.0003539200000000, 0.0003539200000000, -0.0001819100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048437700000000 ] - [ 0.0002286900000000, 0.0000000000000000, -0.0009359900000000 ] - [ -0.0002286900000000, 0.0000000000000000, -0.0009359900000000 ] - [ 0.0000000000000000, 0.0002286900000000, -0.0009359900000000 ] - [ 0.0001198000000000, 0.0001198000000000, -0.0005840800000000 ] - [ -0.0001198000000000, 0.0001198000000000, -0.0005840800000000 ] - [ 0.0000000000000000, -0.0002286900000000, -0.0009359900000000 ] - [ 0.0001198000000000, -0.0001198000000000, -0.0005840800000000 ] - [ -0.0001198000000000, -0.0001198000000000, -0.0005840800000000 ] - [ -0.0069557500000000, 0.0069557500000000, -0.0017902500000000 ] - [ 0.0069557500000000, 0.0069557500000000, -0.0017902500000000 ] - [ 0.0000000000000000, 0.0001601500000000, 0.0001014200000000 ] - [ -0.0001601500000000, 0.0000000000000000, 0.0001014200000000 ] - [ 0.0001601500000000, 0.0000000000000000, 0.0001014200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001683000000000 ] - [ -0.0069557500000000, -0.0069557500000000, -0.0017902500000000 ] - [ 0.0069557500000000, -0.0069557500000000, -0.0017902500000000 ] - [ 0.0000000000000000, -0.0001601500000000, 0.0001014200000000 ] - [ 0.0098185500000000, -0.0098185500000000, 0.0002318900000000 ] - [ -0.0098185500000000, -0.0098185500000000, 0.0002318900000000 ] - [ 0.0000000000000000, 0.0000609500000000, 0.0006537500000000 ] - [ -0.0000609500000000, 0.0000000000000000, 0.0006537500000000 ] - [ 0.0000609500000000, 0.0000000000000000, 0.0006537500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005020200000000 ] - [ 0.0098185500000000, 0.0098185500000000, 0.0002318900000000 ] - [ -0.0098185500000000, 0.0098185500000000, 0.0002318900000000 ] - [ 0.0000000000000000, -0.0000609500000000, 0.0006537500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1439767200000000 ] - [ 0.0021691000000000, 0.0000000000000000, 0.0011701000000000 ] - [ -0.0021691000000000, 0.0000000000000000, 0.0011701000000000 ] - [ 0.0000000000000000, 0.0021691000000000, 0.0011701000000000 ] - [ 0.0001475500000000, 0.0001475500000000, 0.0013805200000000 ] - [ -0.0001475500000000, 0.0001475500000000, 0.0013805200000000 ] - [ 0.0000000000000000, -0.0021691000000000, 0.0011701000000000 ] - [ 0.0001475500000000, -0.0001475500000000, 0.0013805200000000 ] - [ -0.0001475500000000, -0.0001475500000000, 0.0013805200000000 ] - [ 0.0005446200000000, -0.0005446200000000, -0.0021061100000000 ] - [ -0.0005446200000000, -0.0005446200000000, -0.0021061100000000 ] - [ 0.0000000000000000, -0.0000476500000000, -0.0004067200000000 ] - [ 0.0000476500000000, 0.0000000000000000, -0.0004067200000000 ] - [ -0.0000476500000000, 0.0000000000000000, -0.0004067200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004969000000000 ] - [ 0.0005446200000000, 0.0005446200000000, -0.0021061100000000 ] - [ -0.0005446200000000, 0.0005446200000000, -0.0021061100000000 ] - [ 0.0000000000000000, 0.0000476500000000, -0.0004067200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040408800000000 ] - [ -0.0005696700000000, 0.0000000000000000, -0.0000964100000000 ] - [ 0.0005696700000000, 0.0000000000000000, -0.0000964100000000 ] - [ 0.0000000000000000, -0.0005696700000000, -0.0000964100000000 ] - [ -0.0003402800000000, -0.0003402800000000, 0.0001336600000000 ] - [ 0.0003402800000000, -0.0003402800000000, 0.0001336600000000 ] - [ 0.0000000000000000, 0.0005696700000000, -0.0000964100000000 ] - [ -0.0003402800000000, 0.0003402800000000, 0.0001336600000000 ] - [ 0.0003402800000000, 0.0003402800000000, 0.0001336600000000 ] - [ 0.0004394800000000, -0.0004394800000000, 0.0011206400000000 ] - [ -0.0004394800000000, -0.0004394800000000, 0.0011206400000000 ] - [ 0.0000000000000000, -0.0000181100000000, 0.0003392500000000 ] - [ 0.0000181100000000, 0.0000000000000000, 0.0003392500000000 ] - [ -0.0000181100000000, 0.0000000000000000, 0.0003392500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002470800000000 ] - [ 0.0004394800000000, 0.0004394800000000, 0.0011206400000000 ] - [ -0.0004394800000000, 0.0004394800000000, 0.0011206400000000 ] - [ 0.0000000000000000, 0.0000181100000000, 0.0003392500000000 ] - [ -0.0014931300000000, 0.0014931300000000, 0.0020546000000000 ] - [ 0.0014931300000000, 0.0014931300000000, 0.0020546000000000 ] - [ 0.0000000000000000, 0.0000771200000000, 0.0000601700000000 ] - [ -0.0000771200000000, 0.0000000000000000, 0.0000601700000000 ] - [ 0.0000771200000000, 0.0000000000000000, 0.0000601700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001695600000000 ] - [ -0.0014931300000000, -0.0014931300000000, 0.0020546000000000 ] - [ 0.0014931300000000, -0.0014931300000000, 0.0020546000000000 ] - [ 0.0000000000000000, -0.0000771200000000, 0.0000601700000000 ] - [ -0.0006492000000000, 0.0000000000000000, 0.0018939100000000 ] - [ 0.0006492000000000, 0.0000000000000000, 0.0018939100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004218600000000 ] - [ -0.0000500000000000, 0.0003572600000000, 0.0006799900000000 ] - [ 0.0000500000000000, 0.0003572600000000, 0.0006799900000000 ] - [ 0.0000000000000000, 0.0000795100000000, 0.0003730200000000 ] - [ -0.0000500000000000, -0.0003572600000000, 0.0006799900000000 ] - [ 0.0000500000000000, -0.0003572600000000, 0.0006799900000000 ] - [ 0.0000000000000000, -0.0000795100000000, 0.0003730200000000 ] - [ 0.0000000000000000, 0.0077623500000000, -0.0105309600000000 ] - [ -0.0005539000000000, -0.0009655800000000, -0.0013547700000000 ] - [ 0.0005539000000000, -0.0009655800000000, -0.0013547700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006364500000000 ] - [ -0.0001847200000000, 0.0000000000000000, -0.0005479600000000 ] - [ 0.0001847200000000, 0.0000000000000000, -0.0005479600000000 ] - [ 0.0000000000000000, -0.0077623500000000, -0.0105309600000000 ] - [ -0.0005539000000000, 0.0009655800000000, -0.0013547700000000 ] - [ 0.0005539000000000, 0.0009655800000000, -0.0013547700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0821979500000000 ] - [ 0.0009497400000000, 0.0000000000000000, -0.0022082700000000 ] - [ -0.0009497400000000, 0.0000000000000000, -0.0022082700000000 ] - [ 0.0000000000000000, 0.0009497400000000, -0.0022082700000000 ] - [ 0.0008093700000000, 0.0008093700000000, -0.0007366500000000 ] - [ -0.0008093700000000, 0.0008093700000000, -0.0007366500000000 ] - [ 0.0000000000000000, -0.0009497400000000, -0.0022082700000000 ] - [ 0.0008093700000000, -0.0008093700000000, -0.0007366500000000 ] - [ -0.0008093700000000, -0.0008093700000000, -0.0007366500000000 ] - [ -0.0077623500000000, 0.0000000000000000, -0.0105309600000000 ] - [ 0.0077623500000000, 0.0000000000000000, -0.0105309600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006364500000000 ] - [ 0.0009655800000000, -0.0005539000000000, -0.0013547700000000 ] - [ -0.0009655800000000, -0.0005539000000000, -0.0013547700000000 ] - [ 0.0000000000000000, -0.0001847200000000, -0.0005479600000000 ] - [ 0.0009655800000000, 0.0005539000000000, -0.0013547700000000 ] - [ -0.0009655800000000, 0.0005539000000000, -0.0013547700000000 ] - [ 0.0000000000000000, 0.0001847200000000, -0.0005479600000000 ] - [ 0.0000000000000000, 0.0006492000000000, 0.0018939100000000 ] - [ 0.0003572600000000, 0.0000500000000000, 0.0006799900000000 ] - [ -0.0003572600000000, 0.0000500000000000, 0.0006799900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004218600000000 ] - [ 0.0000795100000000, 0.0000000000000000, 0.0003730200000000 ] - [ -0.0000795100000000, 0.0000000000000000, 0.0003730200000000 ] - [ 0.0000000000000000, -0.0006492000000000, 0.0018939100000000 ] - [ 0.0003572600000000, -0.0000500000000000, 0.0006799900000000 ] - [ -0.0003572600000000, -0.0000500000000000, 0.0006799900000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002241400000000, 0.0000000000000000, 0.0001437900000000 ] - [ -0.0001115300000000, 0.0000000000000000, 0.0000453200000000 ] - [ -0.0001115100000000, 0.0000000000000000, 0.0002432900000000 ] - [ 0.0001913600000000, 0.0000003400000000, 0.0001464300000000 ] - [ -0.0000956900000000, -0.0000209300000000, 0.0001226300000000 ] - [ -0.0000963900000000, 0.0000220000000000, 0.0001706000000000 ] - [ 0.0001913600000000, -0.0000003400000000, 0.0001464300000000 ] - [ -0.0000956900000000, 0.0000209300000000, 0.0001226300000000 ] - [ -0.0000963900000000, -0.0000220000000000, 0.0001706000000000 ] - [ 0.0018221900000000, 0.0000000000000000, 0.0001385000000000 ] - [ -0.0006372000000000, 0.0000000000000000, 0.0008163800000000 ] - [ -0.0006389700000000, 0.0000000000000000, -0.0005394400000000 ] - [ 0.0006937800000000, 0.0000008800000000, 0.0001367400000000 ] - [ -0.0003510000000000, -0.0002348400000000, 0.0004056200000000 ] - [ -0.0003520600000000, 0.0002351700000000, -0.0001303200000000 ] - [ 0.0006937800000000, -0.0000008800000000, 0.0001367400000000 ] - [ -0.0003510000000000, 0.0002348400000000, 0.0004056200000000 ] - [ -0.0003520600000000, -0.0002351700000000, -0.0001303200000000 ] - [ 0.0057342300000000, -0.0035547600000000, -0.0011251100000000 ] - [ 0.0058882600000000, 0.0037376900000000, 0.0009373900000000 ] - [ -0.0013613000000000, -0.0000010300000000, -0.0001383500000000 ] - [ 0.0003000800000000, 0.0000000000000000, -0.0002522800000000 ] - [ 0.0003046000000000, 0.0000000000000000, -0.0000194600000000 ] - [ -0.0006072300000000, 0.0000000000000000, -0.0001349200000000 ] - [ 0.0057342300000000, 0.0035547600000000, -0.0011251100000000 ] - [ 0.0058882600000000, -0.0037376900000000, 0.0009373900000000 ] - [ -0.0013613000000000, 0.0000010300000000, -0.0001383500000000 ] - [ 0.0002799300000000, 0.0002117600000000, 0.0004672700000000 ] - [ 0.0002824500000000, -0.0002142800000000, -0.0007600400000000 ] - [ -0.0005282400000000, -0.0000013500000000, -0.0001468900000000 ] - [ 0.0001339100000000, 0.0000000000000000, 0.0001077700000000 ] - [ 0.0001335600000000, 0.0000000000000000, -0.0004026300000000 ] - [ -0.0002781000000000, 0.0000000000000000, -0.0001465000000000 ] - [ 0.0002799300000000, -0.0002117600000000, 0.0004672700000000 ] - [ 0.0002824500000000, 0.0002142800000000, -0.0007600400000000 ] - [ -0.0005282400000000, 0.0000013500000000, -0.0001468900000000 ] - [ 0.0039046200000000, 0.0000000000000000, 0.0000567100000000 ] - [ -0.0016268800000000, 0.0000000000000000, -0.0005309700000000 ] - [ -0.0016310100000000, 0.0000000000000000, 0.0006059300000000 ] - [ 0.0012892400000000, 0.0000040500000000, 0.0000383600000000 ] - [ -0.0006765600000000, -0.0005120300000000, -0.0003022500000000 ] - [ -0.0006748900000000, 0.0005120700000000, 0.0003759300000000 ] - [ 0.0012892400000000, -0.0000040500000000, 0.0000383600000000 ] - [ -0.0006765600000000, 0.0005120300000000, -0.0003022500000000 ] - [ -0.0006748900000000, -0.0005120700000000, 0.0003759300000000 ] - [ 0.0002084500000000, 0.0000204600000000, -0.0004758000000000 ] - [ 0.0002108000000000, -0.0000181400000000, 0.0003968700000000 ] - [ -0.0004024700000000, 0.0000002200000000, -0.0000388700000000 ] - [ 0.0001239300000000, 0.0000000000000000, -0.0000572500000000 ] - [ 0.0001248700000000, 0.0000000000000000, -0.0000208100000000 ] - [ -0.0002516000000000, 0.0000000000000000, -0.0000392700000000 ] - [ 0.0002084500000000, -0.0000204600000000, -0.0004758000000000 ] - [ 0.0002108000000000, 0.0000181400000000, 0.0003968700000000 ] - [ -0.0004024700000000, -0.0000002200000000, -0.0000388700000000 ] - [ -0.0312664300000000, 0.0000000000000000, -0.0001795200000000 ] - [ 0.0012742400000000, 0.0000000000000000, 0.0001327100000000 ] - [ 0.0012648300000000, 0.0000000000000000, -0.0001131200000000 ] - [ -0.0007625100000000, -0.0000018900000000, 0.0000065900000000 ] - [ 0.0005334800000000, 0.0004233200000000, -0.0001404500000000 ] - [ 0.0005325600000000, -0.0004219400000000, 0.0001532400000000 ] - [ -0.0007625100000000, 0.0000018900000000, 0.0000065900000000 ] - [ 0.0005334800000000, -0.0004233200000000, -0.0001404500000000 ] - [ 0.0005325600000000, 0.0004219400000000, 0.0001532400000000 ] - [ 0.0005870500000000, -0.0011117700000000, 0.0015754800000000 ] - [ 0.0005882000000000, 0.0011211300000000, -0.0016006200000000 ] - [ 0.0003352300000000, 0.0000003800000000, -0.0000082800000000 ] - [ -0.0001125400000000, 0.0000000000000000, 0.0000658200000000 ] - [ -0.0001128400000000, 0.0000000000000000, -0.0000828500000000 ] - [ 0.0002496100000000, 0.0000000000000000, -0.0000084300000000 ] - [ 0.0005870500000000, 0.0011117700000000, 0.0015754800000000 ] - [ 0.0005882000000000, -0.0011211300000000, -0.0016006200000000 ] - [ 0.0003352300000000, -0.0000003800000000, -0.0000082800000000 ] - [ -0.0000890100000000, -0.0000147100000000, -0.0000349000000000 ] - [ -0.0000899200000000, 0.0000143400000000, 0.0002153000000000 ] - [ 0.0001882500000000, -0.0000000400000000, 0.0000902600000000 ] - [ -0.0000668600000000, 0.0000000000000000, 0.0000321900000000 ] - [ -0.0000675500000000, 0.0000000000000000, 0.0001493900000000 ] - [ 0.0001365000000000, 0.0000000000000000, 0.0000893700000000 ] - [ -0.0000890100000000, 0.0000147100000000, -0.0000349000000000 ] - [ -0.0000899200000000, -0.0000143400000000, 0.0002153000000000 ] - [ 0.0001882500000000, 0.0000000400000000, 0.0000902600000000 ] - [ -0.0002895200000000, 0.0000000000000000, 0.0001197100000000 ] - [ -0.0002951700000000, 0.0000000000000000, -0.0001501000000000 ] - [ 0.0003805800000000, 0.0000000000000000, -0.0000166400000000 ] - [ -0.0001268400000000, -0.0001656200000000, 0.0001230800000000 ] - [ -0.0001277900000000, 0.0001637200000000, -0.0001577500000000 ] - [ 0.0002550700000000, -0.0000002300000000, -0.0000172400000000 ] - [ -0.0001268400000000, 0.0001656200000000, 0.0001230800000000 ] - [ -0.0001277900000000, -0.0001637200000000, -0.0001577500000000 ] - [ 0.0002550700000000, 0.0000002300000000, -0.0000172400000000 ] - [ -0.0020711400000000, -0.0000124200000000, 0.0000089000000000 ] - [ 0.0011539400000000, 0.0001723100000000, 0.0007991200000000 ] - [ 0.0011532800000000, -0.0001745400000000, -0.0007614300000000 ] - [ -0.0005685000000000, 0.0000000000000000, 0.0000179500000000 ] - [ 0.0002651600000000, 0.0000000000000000, 0.0000582500000000 ] - [ 0.0002654400000000, 0.0000000000000000, -0.0000261600000000 ] - [ -0.0020711400000000, 0.0000124200000000, 0.0000089000000000 ] - [ 0.0011539400000000, -0.0001723100000000, 0.0007991200000000 ] - [ 0.0011532800000000, 0.0001745400000000, -0.0007614300000000 ] - [ -0.0006154700000000, 0.0000000000000000, -0.0000915300000000 ] - [ 0.0004358200000000, 0.0000000000000000, 0.0004931800000000 ] - [ 0.0004368600000000, 0.0000000000000000, -0.0006700400000000 ] - [ -0.0004161500000000, -0.0000013300000000, -0.0000910400000000 ] - [ 0.0001945700000000, 0.0000749500000000, 0.0000986200000000 ] - [ 0.0001947000000000, -0.0000751600000000, -0.0002777200000000 ] - [ -0.0004161500000000, 0.0000013300000000, -0.0000910400000000 ] - [ 0.0001945700000000, -0.0000749500000000, 0.0000986200000000 ] - [ 0.0001947000000000, 0.0000751600000000, -0.0002777200000000 ] - [ 0.0013249300000000, 0.0000000000000000, -0.0033988700000000 ] - [ 0.0013197600000000, 0.0000000000000000, 0.0034514400000000 ] - [ 0.0011053400000000, 0.0000000000000000, 0.0000184400000000 ] - [ -0.0005719000000000, -0.0010928800000000, -0.0010753000000000 ] - [ -0.0005795800000000, 0.0011009200000000, 0.0011191400000000 ] - [ 0.0006859600000000, 0.0000005500000000, 0.0000173100000000 ] - [ -0.0005719000000000, 0.0010928800000000, -0.0010753000000000 ] - [ -0.0005795800000000, -0.0011009200000000, 0.0011191400000000 ] - [ 0.0006859600000000, -0.0000005500000000, 0.0000173100000000 ] - [ -0.0004513700000000, -0.0000027800000000, -0.0000150000000000 ] - [ 0.0002641000000000, 0.0000519300000000, -0.0002167700000000 ] - [ 0.0002658000000000, -0.0000523700000000, 0.0001820900000000 ] - [ -0.0002589700000000, 0.0000000000000000, -0.0000171700000000 ] - [ 0.0001232100000000, 0.0000000000000000, -0.0001073000000000 ] - [ 0.0001219400000000, 0.0000000000000000, 0.0000734200000000 ] - [ -0.0004513700000000, 0.0000027800000000, -0.0000150000000000 ] - [ 0.0002641000000000, -0.0000519300000000, -0.0002167700000000 ] - [ 0.0002658000000000, 0.0000523700000000, 0.0001820900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0015043400000000 ] - [ 0.0001169000000000, 0.0000000000000000, -0.0007749000000000 ] - [ -0.0001169000000000, 0.0000000000000000, -0.0007749000000000 ] - [ 0.0000000000000000, 0.0001169000000000, -0.0007749000000000 ] - [ 0.0000297700000000, 0.0000297700000000, -0.0004290200000000 ] - [ -0.0000297700000000, 0.0000297700000000, -0.0004290200000000 ] - [ 0.0000000000000000, -0.0001169000000000, -0.0007749000000000 ] - [ 0.0000297700000000, -0.0000297700000000, -0.0004290200000000 ] - [ -0.0000297700000000, -0.0000297700000000, -0.0004290200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026654000000000 ] - [ 0.0009277000000000, 0.0000000000000000, -0.0000649800000000 ] - [ -0.0009277000000000, 0.0000000000000000, -0.0000649800000000 ] - [ 0.0000000000000000, 0.0009277000000000, -0.0000649800000000 ] - [ 0.0003822200000000, 0.0003822200000000, 0.0001004300000000 ] - [ -0.0003822200000000, 0.0003822200000000, 0.0001004300000000 ] - [ 0.0000000000000000, -0.0009277000000000, -0.0000649800000000 ] - [ 0.0003822200000000, -0.0003822200000000, 0.0001004300000000 ] - [ -0.0003822200000000, -0.0003822200000000, 0.0001004300000000 ] - [ -0.0025394400000000, 0.0025394400000000, 0.0033884800000000 ] - [ 0.0025394400000000, 0.0025394400000000, 0.0033884800000000 ] - [ 0.0000000000000000, 0.0000712000000000, 0.0004148100000000 ] - [ -0.0000712000000000, 0.0000000000000000, 0.0004148100000000 ] - [ 0.0000712000000000, 0.0000000000000000, 0.0004148100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001575700000000 ] - [ -0.0025394400000000, -0.0025394400000000, 0.0033884800000000 ] - [ 0.0025394400000000, -0.0025394400000000, 0.0033884800000000 ] - [ 0.0000000000000000, -0.0000712000000000, 0.0004148100000000 ] - [ 0.0003519800000000, -0.0003519800000000, -0.0012982400000000 ] - [ -0.0003519800000000, -0.0003519800000000, -0.0012982400000000 ] - [ 0.0000000000000000, -0.0001615400000000, -0.0005709800000000 ] - [ 0.0001615400000000, 0.0000000000000000, -0.0005709800000000 ] - [ -0.0001615400000000, 0.0000000000000000, -0.0005709800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004760400000000 ] - [ 0.0003519800000000, 0.0003519800000000, -0.0012982400000000 ] - [ -0.0003519800000000, 0.0003519800000000, -0.0012982400000000 ] - [ 0.0000000000000000, 0.0001615400000000, -0.0005709800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039587300000000 ] - [ -0.0018384100000000, 0.0000000000000000, 0.0001423400000000 ] - [ 0.0018384100000000, 0.0000000000000000, 0.0001423400000000 ] - [ 0.0000000000000000, -0.0018384100000000, 0.0001423400000000 ] - [ -0.0002770600000000, -0.0002770600000000, -0.0000865700000000 ] - [ 0.0002770600000000, -0.0002770600000000, -0.0000865700000000 ] - [ 0.0000000000000000, 0.0018384100000000, 0.0001423400000000 ] - [ -0.0002770600000000, 0.0002770600000000, -0.0000865700000000 ] - [ 0.0002770600000000, 0.0002770600000000, -0.0000865700000000 ] - [ -0.0005462200000000, 0.0005462200000000, -0.0011630400000000 ] - [ 0.0005462200000000, 0.0005462200000000, -0.0011630400000000 ] - [ 0.0000000000000000, 0.0000755500000000, -0.0003884900000000 ] - [ -0.0000755500000000, 0.0000000000000000, -0.0003884900000000 ] - [ 0.0000755500000000, 0.0000000000000000, -0.0003884900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002965000000000 ] - [ -0.0005462200000000, -0.0005462200000000, -0.0011630400000000 ] - [ 0.0005462200000000, -0.0005462200000000, -0.0011630400000000 ] - [ 0.0000000000000000, -0.0000755500000000, -0.0003884900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0258384500000000 ] - [ -0.0001258300000000, 0.0000000000000000, -0.0006512500000000 ] - [ 0.0001258300000000, 0.0000000000000000, -0.0006512500000000 ] - [ 0.0000000000000000, -0.0001258300000000, -0.0006512500000000 ] - [ 0.0001460700000000, 0.0001460700000000, -0.0004647000000000 ] - [ -0.0001460700000000, 0.0001460700000000, -0.0004647000000000 ] - [ 0.0000000000000000, 0.0001258300000000, -0.0006512500000000 ] - [ 0.0001460700000000, -0.0001460700000000, -0.0004647000000000 ] - [ -0.0001460700000000, -0.0001460700000000, -0.0004647000000000 ] - [ 0.0015810100000000, -0.0015810100000000, 0.0010510200000000 ] - [ -0.0015810100000000, -0.0015810100000000, 0.0010510200000000 ] - [ 0.0000000000000000, -0.0000745900000000, -0.0002026400000000 ] - [ 0.0000745900000000, 0.0000000000000000, -0.0002026400000000 ] - [ -0.0000745900000000, 0.0000000000000000, -0.0002026400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002519500000000 ] - [ 0.0015810100000000, 0.0015810100000000, 0.0010510200000000 ] - [ -0.0015810100000000, 0.0015810100000000, 0.0010510200000000 ] - [ 0.0000000000000000, 0.0000745900000000, -0.0002026400000000 ] - [ 0.0000875800000000, -0.0000875800000000, 0.0011183600000000 ] - [ -0.0000875800000000, -0.0000875800000000, 0.0011183600000000 ] - [ 0.0000000000000000, 0.0000084500000000, 0.0007042900000000 ] - [ -0.0000084500000000, 0.0000000000000000, 0.0007042900000000 ] - [ 0.0000084500000000, 0.0000000000000000, 0.0007042900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005331900000000 ] - [ 0.0000875800000000, 0.0000875800000000, 0.0011183600000000 ] - [ -0.0000875800000000, 0.0000875800000000, 0.0011183600000000 ] - [ 0.0000000000000000, -0.0000084500000000, 0.0007042900000000 ] - [ 0.0012748000000000, 0.0000000000000000, 0.0012433800000000 ] - [ -0.0012748000000000, 0.0000000000000000, 0.0012433800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003291900000000 ] - [ 0.0001386800000000, -0.0003605700000000, 0.0003910000000000 ] - [ -0.0001386800000000, -0.0003605700000000, 0.0003910000000000 ] - [ 0.0000000000000000, -0.0000930200000000, 0.0002185700000000 ] - [ 0.0001386800000000, 0.0003605700000000, 0.0003910000000000 ] - [ -0.0001386800000000, 0.0003605700000000, 0.0003910000000000 ] - [ 0.0000000000000000, 0.0000930200000000, 0.0002185700000000 ] - [ 0.0000000000000000, 0.0043602000000000, 0.0023914300000000 ] - [ 0.0003507600000000, 0.0005171100000000, -0.0000224400000000 ] - [ -0.0003507600000000, 0.0005171100000000, -0.0000224400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001701400000000 ] - [ 0.0000962100000000, 0.0000000000000000, -0.0000446100000000 ] - [ -0.0000962100000000, 0.0000000000000000, -0.0000446100000000 ] - [ 0.0000000000000000, -0.0043602000000000, 0.0023914300000000 ] - [ 0.0003507600000000, -0.0005171100000000, -0.0000224400000000 ] - [ -0.0003507600000000, -0.0005171100000000, -0.0000224400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017207100000000 ] - [ 0.0004884800000000, 0.0000000000000000, 0.0009779000000000 ] - [ -0.0004884800000000, 0.0000000000000000, 0.0009779000000000 ] - [ 0.0000000000000000, 0.0004884800000000, 0.0009779000000000 ] - [ 0.0001148800000000, 0.0001148800000000, 0.0003840400000000 ] - [ -0.0001148800000000, 0.0001148800000000, 0.0003840400000000 ] - [ 0.0000000000000000, -0.0004884800000000, 0.0009779000000000 ] - [ 0.0001148800000000, -0.0001148800000000, 0.0003840400000000 ] - [ -0.0001148800000000, -0.0001148800000000, 0.0003840400000000 ] - [ -0.0043602000000000, 0.0000000000000000, 0.0023914300000000 ] - [ 0.0043602000000000, 0.0000000000000000, 0.0023914300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001701400000000 ] - [ -0.0005171100000000, 0.0003507600000000, -0.0000224400000000 ] - [ 0.0005171100000000, 0.0003507600000000, -0.0000224400000000 ] - [ 0.0000000000000000, 0.0000962100000000, -0.0000446100000000 ] - [ -0.0005171100000000, -0.0003507600000000, -0.0000224400000000 ] - [ 0.0005171100000000, -0.0003507600000000, -0.0000224400000000 ] - [ 0.0000000000000000, -0.0000962100000000, -0.0000446100000000 ] - [ 0.0000000000000000, -0.0012748000000000, 0.0012433800000000 ] - [ -0.0003605700000000, -0.0001386800000000, 0.0003910000000000 ] - [ 0.0003605700000000, -0.0001386800000000, 0.0003910000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003291900000000 ] - [ -0.0000930200000000, 0.0000000000000000, 0.0002185700000000 ] - [ 0.0000930200000000, 0.0000000000000000, 0.0002185700000000 ] - [ 0.0000000000000000, 0.0012748000000000, 0.0012433800000000 ] - [ -0.0003605700000000, 0.0001386800000000, 0.0003910000000000 ] - [ 0.0003605700000000, 0.0001386800000000, 0.0003910000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0018076000000000 ] - [ -0.0001190700000000, 0.0000000000000000, 0.0010680800000000 ] - [ 0.0001190700000000, 0.0000000000000000, 0.0010680800000000 ] - [ 0.0000000000000000, -0.0001190700000000, 0.0010680800000000 ] - [ -0.0000303000000000, -0.0000303000000000, 0.0007236600000000 ] - [ 0.0000303000000000, -0.0000303000000000, 0.0007236600000000 ] - [ 0.0000000000000000, 0.0001190700000000, 0.0010680800000000 ] - [ -0.0000303000000000, 0.0000303000000000, 0.0007236600000000 ] - [ 0.0000303000000000, 0.0000303000000000, 0.0007236600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027556200000000 ] - [ -0.0009321500000000, 0.0000000000000000, 0.0003304700000000 ] - [ 0.0009321500000000, 0.0000000000000000, 0.0003304700000000 ] - [ 0.0000000000000000, -0.0009321500000000, 0.0003304700000000 ] - [ -0.0003830200000000, -0.0003830200000000, 0.0001691600000000 ] - [ 0.0003830200000000, -0.0003830200000000, 0.0001691600000000 ] - [ 0.0000000000000000, 0.0009321500000000, 0.0003304700000000 ] - [ -0.0003830200000000, 0.0003830200000000, 0.0001691600000000 ] - [ 0.0003830200000000, 0.0003830200000000, 0.0001691600000000 ] - [ 0.0024959900000000, -0.0024959900000000, -0.0036548000000000 ] - [ -0.0024959900000000, -0.0024959900000000, -0.0036548000000000 ] - [ 0.0000000000000000, -0.0000681900000000, -0.0006845500000000 ] - [ 0.0000681900000000, 0.0000000000000000, -0.0006845500000000 ] - [ -0.0000681900000000, 0.0000000000000000, -0.0006845500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004230900000000 ] - [ 0.0024959900000000, 0.0024959900000000, -0.0036548000000000 ] - [ -0.0024959900000000, 0.0024959900000000, -0.0036548000000000 ] - [ 0.0000000000000000, 0.0000681900000000, -0.0006845500000000 ] - [ -0.0003495300000000, 0.0003495300000000, 0.0010138600000000 ] - [ 0.0003495300000000, 0.0003495300000000, 0.0010138600000000 ] - [ 0.0000000000000000, 0.0001586800000000, 0.0002838100000000 ] - [ -0.0001586800000000, 0.0000000000000000, 0.0002838100000000 ] - [ 0.0001586800000000, 0.0000000000000000, 0.0002838100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001860000000000 ] - [ -0.0003495300000000, -0.0003495300000000, 0.0010138600000000 ] - [ 0.0003495300000000, -0.0003495300000000, 0.0010138600000000 ] - [ 0.0000000000000000, -0.0001586800000000, 0.0002838100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041727700000000 ] - [ 0.0018294400000000, 0.0000000000000000, -0.0000566500000000 ] - [ -0.0018294400000000, 0.0000000000000000, -0.0000566500000000 ] - [ 0.0000000000000000, 0.0018294400000000, -0.0000566500000000 ] - [ 0.0002796200000000, 0.0002796200000000, 0.0001671800000000 ] - [ -0.0002796200000000, 0.0002796200000000, 0.0001671800000000 ] - [ 0.0000000000000000, -0.0018294400000000, -0.0000566500000000 ] - [ 0.0002796200000000, -0.0002796200000000, 0.0001671800000000 ] - [ -0.0002796200000000, -0.0002796200000000, 0.0001671800000000 ] - [ 0.0005534200000000, -0.0005534200000000, 0.0010863000000000 ] - [ -0.0005534200000000, -0.0005534200000000, 0.0010863000000000 ] - [ 0.0000000000000000, -0.0000761900000000, 0.0003083400000000 ] - [ 0.0000761900000000, 0.0000000000000000, 0.0003083400000000 ] - [ -0.0000761900000000, 0.0000000000000000, 0.0003083400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002169900000000 ] - [ 0.0005534200000000, 0.0005534200000000, 0.0010863000000000 ] - [ -0.0005534200000000, 0.0005534200000000, 0.0010863000000000 ] - [ 0.0000000000000000, 0.0000761900000000, 0.0003083400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0260627000000000 ] - [ 0.0001190200000000, 0.0000000000000000, 0.0006713400000000 ] - [ -0.0001190200000000, 0.0000000000000000, 0.0006713400000000 ] - [ 0.0000000000000000, 0.0001190200000000, 0.0006713400000000 ] - [ -0.0001478300000000, -0.0001478300000000, 0.0004832000000000 ] - [ 0.0001478300000000, -0.0001478300000000, 0.0004832000000000 ] - [ 0.0000000000000000, -0.0001190200000000, 0.0006713400000000 ] - [ -0.0001478300000000, 0.0001478300000000, 0.0004832000000000 ] - [ 0.0001478300000000, 0.0001478300000000, 0.0004832000000000 ] - [ -0.0015958900000000, 0.0015958900000000, -0.0010702700000000 ] - [ 0.0015958900000000, 0.0015958900000000, -0.0010702700000000 ] - [ 0.0000000000000000, 0.0000748000000000, 0.0001876400000000 ] - [ -0.0000748000000000, 0.0000000000000000, 0.0001876400000000 ] - [ 0.0000748000000000, 0.0000000000000000, 0.0001876400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002355500000000 ] - [ -0.0015958900000000, -0.0015958900000000, -0.0010702700000000 ] - [ 0.0015958900000000, -0.0015958900000000, -0.0010702700000000 ] - [ 0.0000000000000000, -0.0000748000000000, 0.0001876400000000 ] - [ -0.0000891300000000, 0.0000891300000000, -0.0009483700000000 ] - [ 0.0000891300000000, 0.0000891300000000, -0.0009483700000000 ] - [ 0.0000000000000000, -0.0000075700000000, -0.0005266000000000 ] - [ 0.0000075700000000, 0.0000000000000000, -0.0005266000000000 ] - [ -0.0000075700000000, 0.0000000000000000, -0.0005266000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003547400000000 ] - [ -0.0000891300000000, -0.0000891300000000, -0.0009483700000000 ] - [ 0.0000891300000000, -0.0000891300000000, -0.0009483700000000 ] - [ 0.0000000000000000, 0.0000075700000000, -0.0005266000000000 ] - [ -0.0012931300000000, 0.0000000000000000, -0.0012847800000000 ] - [ 0.0012931300000000, 0.0000000000000000, -0.0012847800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003625700000000 ] - [ -0.0001399100000000, 0.0003642200000000, -0.0004247800000000 ] - [ 0.0001399100000000, 0.0003642200000000, -0.0004247800000000 ] - [ 0.0000000000000000, 0.0000949400000000, -0.0002526200000000 ] - [ -0.0001399100000000, -0.0003642200000000, -0.0004247800000000 ] - [ 0.0001399100000000, -0.0003642200000000, -0.0004247800000000 ] - [ 0.0000000000000000, -0.0000949400000000, -0.0002526200000000 ] - [ 0.0000000000000000, -0.0042986900000000, -0.0023427800000000 ] - [ -0.0003565400000000, -0.0005117600000000, 0.0000481200000000 ] - [ 0.0003565400000000, -0.0005117600000000, 0.0000481200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002032600000000 ] - [ -0.0000967200000000, 0.0000000000000000, 0.0000758700000000 ] - [ 0.0000967200000000, 0.0000000000000000, 0.0000758700000000 ] - [ 0.0000000000000000, 0.0042986900000000, -0.0023427800000000 ] - [ -0.0003565400000000, 0.0005117600000000, 0.0000481200000000 ] - [ 0.0003565400000000, 0.0005117600000000, 0.0000481200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019050600000000 ] - [ -0.0004855000000000, 0.0000000000000000, -0.0011579700000000 ] - [ 0.0004855000000000, 0.0000000000000000, -0.0011579700000000 ] - [ 0.0000000000000000, -0.0004855000000000, -0.0011579700000000 ] - [ -0.0001148800000000, -0.0001148800000000, -0.0005673100000000 ] - [ 0.0001148800000000, -0.0001148800000000, -0.0005673100000000 ] - [ 0.0000000000000000, 0.0004855000000000, -0.0011579700000000 ] - [ -0.0001148800000000, 0.0001148800000000, -0.0005673100000000 ] - [ 0.0001148800000000, 0.0001148800000000, -0.0005673100000000 ] - [ 0.0042986900000000, 0.0000000000000000, -0.0023427800000000 ] - [ -0.0042986900000000, 0.0000000000000000, -0.0023427800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002032600000000 ] - [ 0.0005117600000000, -0.0003565400000000, 0.0000481200000000 ] - [ -0.0005117600000000, -0.0003565400000000, 0.0000481200000000 ] - [ 0.0000000000000000, -0.0000967200000000, 0.0000758700000000 ] - [ 0.0005117600000000, 0.0003565400000000, 0.0000481200000000 ] - [ -0.0005117600000000, 0.0003565400000000, 0.0000481200000000 ] - [ 0.0000000000000000, 0.0000967200000000, 0.0000758700000000 ] - [ 0.0000000000000000, 0.0012931300000000, -0.0012847800000000 ] - [ 0.0003642200000000, 0.0001399100000000, -0.0004247800000000 ] - [ -0.0003642200000000, 0.0001399100000000, -0.0004247800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003625700000000 ] - [ 0.0000949400000000, 0.0000000000000000, -0.0002526200000000 ] - [ -0.0000949400000000, 0.0000000000000000, -0.0002526200000000 ] - [ 0.0000000000000000, -0.0012931300000000, -0.0012847800000000 ] - [ 0.0003642200000000, -0.0001399100000000, -0.0004247800000000 ] - [ -0.0003642200000000, -0.0001399100000000, -0.0004247800000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005527800000000, 0.0057166900000000, -0.0004311500000000 ] - [ -0.0020959900000000, 0.0000011400000000, 0.0001443600000000 ] - [ -0.0006661200000000, -0.0057899500000000, 0.0007336100000000 ] - [ -0.0005527800000000, -0.0057166900000000, -0.0004311500000000 ] - [ -0.0020959900000000, -0.0000011400000000, 0.0001443600000000 ] - [ -0.0006661200000000, 0.0057899500000000, 0.0007336100000000 ] - [ 0.0005573800000000, 0.0000000000000000, 0.0002159500000000 ] - [ -0.0011380800000000, 0.0000000000000000, 0.0001446000000000 ] - [ 0.0005540000000000, 0.0000000000000000, 0.0000775100000000 ] - [ 0.0006188400000000, 0.0010614400000000, -0.0011662400000000 ] - [ -0.0010454400000000, 0.0000011000000000, 0.0001342100000000 ] - [ 0.0006062700000000, -0.0010638700000000, 0.0014432700000000 ] - [ 0.0006188400000000, -0.0010614400000000, -0.0011662400000000 ] - [ -0.0010454400000000, -0.0000011000000000, 0.0001342100000000 ] - [ 0.0006062700000000, 0.0010638700000000, 0.0014432700000000 ] - [ 0.0002192700000000, 0.0000000000000000, -0.0001205600000000 ] - [ -0.0004465000000000, 0.0000000000000000, 0.0001369500000000 ] - [ 0.0002189500000000, 0.0000000000000000, 0.0003931300000000 ] - [ 0.0003512100000000, 0.0000000000000000, -0.0001394300000000 ] - [ -0.0001760700000000, 0.0000000000000000, -0.0000813100000000 ] - [ -0.0001777900000000, 0.0000000000000000, -0.0001929800000000 ] - [ 0.0003204000000000, 0.0000004600000000, -0.0001364500000000 ] - [ -0.0001603300000000, -0.0000604500000000, -0.0000540000000000 ] - [ -0.0001611000000000, 0.0000602300000000, -0.0002190300000000 ] - [ 0.0003204000000000, -0.0000004600000000, -0.0001364500000000 ] - [ -0.0001603300000000, 0.0000604500000000, -0.0000540000000000 ] - [ -0.0001611000000000, -0.0000602300000000, -0.0002190300000000 ] - [ 0.0064433900000000, 0.0000000000000000, -0.0001275400000000 ] - [ -0.0016741700000000, 0.0000000000000000, 0.0016045700000000 ] - [ -0.0016725300000000, 0.0000000000000000, -0.0018798400000000 ] - [ 0.0012055900000000, 0.0000009300000000, -0.0001449300000000 ] - [ -0.0005960700000000, -0.0004264900000000, 0.0005072000000000 ] - [ -0.0005975500000000, 0.0004243700000000, -0.0007914300000000 ] - [ 0.0012055900000000, -0.0000009300000000, -0.0001449300000000 ] - [ -0.0005960700000000, 0.0004264900000000, 0.0005072000000000 ] - [ -0.0005975500000000, -0.0004243700000000, -0.0007914300000000 ] - [ 0.0003993900000000, -0.0000069100000000, 0.0015340800000000 ] - [ -0.0007370000000000, -0.0000000900000000, 0.0000402900000000 ] - [ 0.0003923100000000, 0.0000008700000000, -0.0014550800000000 ] - [ 0.0003993900000000, 0.0000069100000000, 0.0015340800000000 ] - [ -0.0007370000000000, 0.0000000900000000, 0.0000402900000000 ] - [ 0.0003923100000000, -0.0000008700000000, -0.0014550800000000 ] - [ 0.0002108700000000, 0.0000000000000000, 0.0001156600000000 ] - [ -0.0004248800000000, 0.0000000000000000, 0.0000396800000000 ] - [ 0.0002103100000000, 0.0000000000000000, -0.0000379500000000 ] - [ 0.0120479400000000, 0.0000000000000000, -0.0002233600000000 ] - [ -0.0040041500000000, 0.0000000000000000, -0.0009976000000000 ] - [ -0.0040080800000000, 0.0000000000000000, 0.0009053200000000 ] - [ 0.0017322100000000, 0.0000105800000000, -0.0000434600000000 ] - [ -0.0009623800000000, -0.0009496500000000, -0.0008534700000000 ] - [ -0.0009614700000000, 0.0009453200000000, 0.0007695700000000 ] - [ 0.0017322100000000, -0.0000105800000000, -0.0000434600000000 ] - [ -0.0009623800000000, 0.0009496500000000, -0.0008534700000000 ] - [ -0.0009614700000000, -0.0009453200000000, 0.0007695700000000 ] - [ -0.0000899400000000, -0.0000142900000000, 0.0000963900000000 ] - [ 0.0001879800000000, 0.0000001200000000, 0.0000081300000000 ] - [ -0.0000891100000000, 0.0000147300000000, -0.0000812900000000 ] - [ -0.0000899400000000, 0.0000142900000000, 0.0000963900000000 ] - [ 0.0001879800000000, -0.0000001200000000, 0.0000081300000000 ] - [ -0.0000891100000000, -0.0000147300000000, -0.0000812900000000 ] - [ -0.0000676600000000, 0.0000000000000000, -0.0000005600000000 ] - [ 0.0001359500000000, 0.0000000000000000, 0.0000076900000000 ] - [ -0.0000668700000000, 0.0000000000000000, 0.0000148100000000 ] - [ -0.0006157300000000, 0.0000000000000000, -0.0000104800000000 ] - [ 0.0004354500000000, 0.0000000000000000, 0.0004805100000000 ] - [ 0.0004368500000000, 0.0000000000000000, -0.0004930800000000 ] - [ -0.0004164800000000, -0.0000011100000000, -0.0000086700000000 ] - [ 0.0001939600000000, 0.0000749100000000, 0.0001081100000000 ] - [ 0.0001952500000000, -0.0000752700000000, -0.0001217800000000 ] - [ -0.0004164800000000, 0.0000011100000000, -0.0000086700000000 ] - [ 0.0001939600000000, -0.0000749100000000, 0.0001081100000000 ] - [ 0.0001952500000000, 0.0000752700000000, -0.0001217800000000 ] - [ -0.0213534300000000, 0.0000000000000000, 0.0002002200000000 ] - [ 0.0035406100000000, 0.0000000000000000, 0.0000993400000000 ] - [ 0.0035204900000000, 0.0000000000000000, 0.0000811300000000 ] - [ -0.0021294000000000, -0.0000016500000000, 0.0000912600000000 ] - [ 0.0018327400000000, 0.0015085900000000, -0.0000451200000000 ] - [ 0.0018248900000000, -0.0015009000000000, 0.0002208100000000 ] - [ -0.0021294000000000, 0.0000016500000000, 0.0000912600000000 ] - [ 0.0018327400000000, -0.0015085900000000, -0.0000451200000000 ] - [ 0.0018248900000000, 0.0015009000000000, 0.0002208100000000 ] - [ -0.0032977900000000, 0.0000291600000000, -0.0000325800000000 ] - [ 0.0013535900000000, -0.0009850800000000, 0.0009063600000000 ] - [ 0.0013531300000000, 0.0009860100000000, -0.0009322000000000 ] - [ -0.0032977900000000, -0.0000291600000000, -0.0000325800000000 ] - [ 0.0013535900000000, 0.0009850800000000, 0.0009063600000000 ] - [ 0.0013531300000000, -0.0009860100000000, -0.0009322000000000 ] - [ -0.0006167500000000, 0.0000000000000000, -0.0000164600000000 ] - [ 0.0002958800000000, 0.0000000000000000, 0.0002250500000000 ] - [ 0.0002976500000000, 0.0000000000000000, -0.0002571100000000 ] - [ -0.0006211600000000, 0.0000000000000000, -0.0002615100000000 ] - [ 0.0005354100000000, 0.0000000000000000, 0.0000156500000000 ] - [ -0.0006101100000000, 0.0000000000000000, 0.0003008900000000 ] - [ -0.0001753400000000, 0.0003804700000000, -0.0003378600000000 ] - [ 0.0003425300000000, 0.0000003200000000, 0.0000161800000000 ] - [ -0.0001737400000000, -0.0003813000000000, 0.0003702000000000 ] - [ -0.0001753400000000, -0.0003804700000000, -0.0003378600000000 ] - [ 0.0003425300000000, -0.0000003200000000, 0.0000161800000000 ] - [ -0.0001737400000000, 0.0003813000000000, 0.0003702000000000 ] - [ 0.0001790900000000, -0.0014638500000000, -0.0035344200000000 ] - [ 0.0008388700000000, -0.0000005500000000, -0.0000903200000000 ] - [ 0.0001918600000000, 0.0014639200000000, 0.0033423800000000 ] - [ 0.0001790900000000, 0.0014638500000000, -0.0035344200000000 ] - [ 0.0008388700000000, 0.0000005500000000, -0.0000903200000000 ] - [ 0.0001918600000000, -0.0014639200000000, 0.0033423800000000 ] - [ -0.0002969300000000, 0.0000000000000000, -0.0003072500000000 ] - [ 0.0006501200000000, 0.0000000000000000, -0.0000900100000000 ] - [ -0.0002958700000000, 0.0000000000000000, 0.0001225900000000 ] - [ -0.0010241600000000, 0.0000051500000000, 0.0000202600000000 ] - [ 0.0005535700000000, -0.0000666200000000, -0.0003618500000000 ] - [ 0.0005574300000000, 0.0000670000000000, 0.0003942000000000 ] - [ -0.0010241600000000, -0.0000051500000000, 0.0000202600000000 ] - [ 0.0005535700000000, 0.0000666200000000, -0.0003618500000000 ] - [ 0.0005574300000000, -0.0000670000000000, 0.0003942000000000 ] - [ -0.0004774500000000, 0.0000000000000000, 0.0000155700000000 ] - [ 0.0002357700000000, 0.0000000000000000, -0.0000888900000000 ] - [ 0.0002392100000000, 0.0000000000000000, 0.0001215900000000 ] - [ 0.0039830900000000, 0.0000000000000000, 0.0072541200000000 ] - [ 0.0020191400000000, 0.0000000000000000, -0.0000127600000000 ] - [ 0.0040117100000000, 0.0000000000000000, -0.0072332500000000 ] - [ -0.0007323300000000, 0.0008560300000000, 0.0008462400000000 ] - [ 0.0013014200000000, 0.0000001700000000, -0.0000156700000000 ] - [ -0.0007200300000000, -0.0008544300000000, -0.0008704200000000 ] - [ -0.0007323300000000, -0.0008560300000000, 0.0008462400000000 ] - [ 0.0013014200000000, -0.0000001700000000, -0.0000156700000000 ] - [ -0.0007200300000000, 0.0008544300000000, -0.0008704200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000113500000000, 0.0000113500000000, 0.0078791100000000 ] - [ 0.0000000000000000, 0.0000085800000000, 0.0014833900000000 ] - [ 0.0000113500000000, 0.0000113500000000, 0.0078791100000000 ] - [ -0.0000113500000000, -0.0000113500000000, 0.0078791100000000 ] - [ 0.0000000000000000, -0.0000085800000000, 0.0014833900000000 ] - [ 0.0000113500000000, -0.0000113500000000, 0.0078791100000000 ] - [ -0.0000085800000000, 0.0000000000000000, 0.0014833900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011192200000000 ] - [ 0.0000085800000000, 0.0000000000000000, 0.0014833900000000 ] - [ -0.0016654600000000, 0.0016654600000000, -0.0021275900000000 ] - [ 0.0000000000000000, 0.0002401000000000, -0.0003068300000000 ] - [ 0.0016654600000000, 0.0016654600000000, -0.0021275900000000 ] - [ -0.0016654600000000, -0.0016654600000000, -0.0021275900000000 ] - [ 0.0000000000000000, -0.0002401000000000, -0.0003068300000000 ] - [ 0.0016654600000000, -0.0016654600000000, -0.0021275900000000 ] - [ -0.0002401000000000, 0.0000000000000000, -0.0003068300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001835100000000 ] - [ 0.0002401000000000, 0.0000000000000000, -0.0003068300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042889200000000 ] - [ 0.0006064100000000, 0.0000000000000000, -0.0015260000000000 ] - [ -0.0006064100000000, 0.0000000000000000, -0.0015260000000000 ] - [ 0.0000000000000000, 0.0006064100000000, -0.0015260000000000 ] - [ 0.0001668700000000, 0.0001668700000000, -0.0009409700000000 ] - [ -0.0001668700000000, 0.0001668700000000, -0.0009409700000000 ] - [ 0.0000000000000000, -0.0006064100000000, -0.0015260000000000 ] - [ 0.0001668700000000, -0.0001668700000000, -0.0009409700000000 ] - [ -0.0001668700000000, -0.0001668700000000, -0.0009409700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0224642700000000 ] - [ 0.0020378800000000, 0.0000000000000000, 0.0006595300000000 ] - [ -0.0020378800000000, 0.0000000000000000, 0.0006595300000000 ] - [ 0.0000000000000000, 0.0020378800000000, 0.0006595300000000 ] - [ 0.0006015400000000, 0.0006015400000000, 0.0006012100000000 ] - [ -0.0006015400000000, 0.0006015400000000, 0.0006012100000000 ] - [ 0.0000000000000000, -0.0020378800000000, 0.0006595300000000 ] - [ 0.0006015400000000, -0.0006015400000000, 0.0006012100000000 ] - [ -0.0006015400000000, -0.0006015400000000, 0.0006012100000000 ] - [ 0.0021329200000000, -0.0021329200000000, -0.0019173000000000 ] - [ 0.0000000000000000, -0.0002167400000000, 0.0000778400000000 ] - [ -0.0021329200000000, -0.0021329200000000, -0.0019173000000000 ] - [ 0.0021329200000000, 0.0021329200000000, -0.0019173000000000 ] - [ 0.0000000000000000, 0.0002167400000000, 0.0000778400000000 ] - [ -0.0021329200000000, 0.0021329200000000, -0.0019173000000000 ] - [ 0.0002167400000000, 0.0000000000000000, 0.0000778400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000278000000000 ] - [ -0.0002167400000000, 0.0000000000000000, 0.0000778400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0876419700000000 ] - [ -0.0040348700000000, 0.0000000000000000, 0.0020863100000000 ] - [ 0.0040348700000000, 0.0000000000000000, 0.0020863100000000 ] - [ 0.0000000000000000, -0.0040348700000000, 0.0020863100000000 ] - [ -0.0004568300000000, -0.0004568300000000, 0.0006038300000000 ] - [ 0.0004568300000000, -0.0004568300000000, 0.0006038300000000 ] - [ 0.0000000000000000, 0.0040348700000000, 0.0020863100000000 ] - [ -0.0004568300000000, 0.0004568300000000, 0.0006038300000000 ] - [ 0.0004568300000000, 0.0004568300000000, 0.0006038300000000 ] - [ -0.0001245500000000, 0.0001245500000000, 0.0010376500000000 ] - [ 0.0000000000000000, 0.0000581300000000, 0.0006208500000000 ] - [ 0.0001245500000000, 0.0001245500000000, 0.0010376500000000 ] - [ -0.0001245500000000, -0.0001245500000000, 0.0010376500000000 ] - [ 0.0000000000000000, -0.0000581300000000, 0.0006208500000000 ] - [ 0.0001245500000000, -0.0001245500000000, 0.0010376500000000 ] - [ -0.0000581300000000, 0.0000000000000000, 0.0006208500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004489200000000 ] - [ 0.0000581300000000, 0.0000000000000000, 0.0006208500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018077800000000 ] - [ 0.0005819500000000, 0.0000000000000000, 0.0010622900000000 ] - [ -0.0005819500000000, 0.0000000000000000, 0.0010622900000000 ] - [ 0.0000000000000000, 0.0005819500000000, 0.0010622900000000 ] - [ 0.0001872500000000, 0.0001872500000000, 0.0004692500000000 ] - [ -0.0001872500000000, 0.0001872500000000, 0.0004692500000000 ] - [ 0.0000000000000000, -0.0005819500000000, 0.0010622900000000 ] - [ 0.0001872500000000, -0.0001872500000000, 0.0004692500000000 ] - [ -0.0001872500000000, -0.0001872500000000, 0.0004692500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1549751200000000 ] - [ -0.0000191900000000, 0.0000000000000000, -0.0024239500000000 ] - [ 0.0000191900000000, 0.0000000000000000, -0.0024239500000000 ] - [ 0.0000000000000000, -0.0000191900000000, -0.0024239500000000 ] - [ 0.0001253100000000, 0.0001253100000000, -0.0012577200000000 ] - [ -0.0001253100000000, 0.0001253100000000, -0.0012577200000000 ] - [ 0.0000000000000000, 0.0000191900000000, -0.0024239500000000 ] - [ 0.0001253100000000, -0.0001253100000000, -0.0012577200000000 ] - [ -0.0001253100000000, -0.0001253100000000, -0.0012577200000000 ] - [ 0.0000000000000000, -0.0110456400000000, 0.0044014600000000 ] - [ 0.0007585200000000, -0.0013839700000000, -0.0006681500000000 ] - [ -0.0007585200000000, -0.0013839700000000, -0.0006681500000000 ] - [ 0.0000000000000000, 0.0110456400000000, 0.0044014600000000 ] - [ 0.0007585200000000, 0.0013839700000000, -0.0006681500000000 ] - [ -0.0007585200000000, 0.0013839700000000, -0.0006681500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003877500000000 ] - [ 0.0002296500000000, 0.0000000000000000, -0.0002381900000000 ] - [ -0.0002296500000000, 0.0000000000000000, -0.0002381900000000 ] - [ -0.0032505600000000, 0.0000000000000000, 0.0030236200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001827000000000 ] - [ 0.0032505600000000, 0.0000000000000000, 0.0030236200000000 ] - [ -0.0003332500000000, -0.0009770600000000, 0.0005096300000000 ] - [ 0.0000000000000000, -0.0002821100000000, 0.0001850500000000 ] - [ 0.0003332500000000, -0.0009770600000000, 0.0005096300000000 ] - [ -0.0003332500000000, 0.0009770600000000, 0.0005096300000000 ] - [ 0.0000000000000000, 0.0002821100000000, 0.0001850500000000 ] - [ 0.0003332500000000, 0.0009770600000000, 0.0005096300000000 ] - [ -0.0034291900000000, 0.0034291900000000, -0.0003609500000000 ] - [ 0.0000000000000000, 0.0002141400000000, -0.0009644500000000 ] - [ 0.0034291900000000, 0.0034291900000000, -0.0003609500000000 ] - [ -0.0034291900000000, -0.0034291900000000, -0.0003609500000000 ] - [ 0.0000000000000000, -0.0002141400000000, -0.0009644500000000 ] - [ 0.0034291900000000, -0.0034291900000000, -0.0003609500000000 ] - [ -0.0002141400000000, 0.0000000000000000, -0.0009644500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008383800000000 ] - [ 0.0002141400000000, 0.0000000000000000, -0.0009644500000000 ] - [ 0.0000000000000000, 0.0032505600000000, 0.0030236200000000 ] - [ -0.0009770600000000, 0.0003332500000000, 0.0005096300000000 ] - [ 0.0009770600000000, 0.0003332500000000, 0.0005096300000000 ] - [ 0.0000000000000000, -0.0032505600000000, 0.0030236200000000 ] - [ -0.0009770600000000, -0.0003332500000000, 0.0005096300000000 ] - [ 0.0009770600000000, -0.0003332500000000, 0.0005096300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001827000000000 ] - [ -0.0002821100000000, 0.0000000000000000, 0.0001850500000000 ] - [ 0.0002821100000000, 0.0000000000000000, 0.0001850500000000 ] - [ 0.0110456400000000, 0.0000000000000000, 0.0044014600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003877500000000 ] - [ -0.0110456400000000, 0.0000000000000000, 0.0044014600000000 ] - [ 0.0013839700000000, 0.0007585200000000, -0.0006681500000000 ] - [ 0.0000000000000000, 0.0002296500000000, -0.0002381900000000 ] - [ -0.0013839700000000, 0.0007585200000000, -0.0006681500000000 ] - [ 0.0013839700000000, -0.0007585200000000, -0.0006681500000000 ] - [ 0.0000000000000000, -0.0002296500000000, -0.0002381900000000 ] - [ -0.0013839700000000, -0.0007585200000000, -0.0006681500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000549100000000, -0.0000549100000000, -0.0075939900000000 ] - [ 0.0000000000000000, -0.0000093400000000, -0.0011951800000000 ] - [ -0.0000549100000000, -0.0000549100000000, -0.0075939900000000 ] - [ 0.0000549100000000, 0.0000549100000000, -0.0075939900000000 ] - [ 0.0000000000000000, 0.0000093400000000, -0.0011951800000000 ] - [ -0.0000549100000000, 0.0000549100000000, -0.0075939900000000 ] - [ 0.0000093400000000, 0.0000000000000000, -0.0011951800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008339200000000 ] - [ -0.0000093400000000, 0.0000000000000000, -0.0011951800000000 ] - [ 0.0016618700000000, -0.0016618700000000, 0.0024036200000000 ] - [ 0.0000000000000000, -0.0002383500000000, 0.0005814000000000 ] - [ -0.0016618700000000, -0.0016618700000000, 0.0024036200000000 ] - [ 0.0016618700000000, 0.0016618700000000, 0.0024036200000000 ] - [ 0.0000000000000000, 0.0002383500000000, 0.0005814000000000 ] - [ -0.0016618700000000, 0.0016618700000000, 0.0024036200000000 ] - [ 0.0002383500000000, 0.0000000000000000, 0.0005814000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004588000000000 ] - [ -0.0002383500000000, 0.0000000000000000, 0.0005814000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040658200000000 ] - [ -0.0006146000000000, 0.0000000000000000, 0.0012625900000000 ] - [ 0.0006146000000000, 0.0000000000000000, 0.0012625900000000 ] - [ 0.0000000000000000, -0.0006146000000000, 0.0012625900000000 ] - [ -0.0001687800000000, -0.0001687800000000, 0.0006752000000000 ] - [ 0.0001687800000000, -0.0001687800000000, 0.0006752000000000 ] - [ 0.0000000000000000, 0.0006146000000000, 0.0012625900000000 ] - [ -0.0001687800000000, 0.0001687800000000, 0.0006752000000000 ] - [ 0.0001687800000000, 0.0001687800000000, 0.0006752000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0243604900000000 ] - [ -0.0020466200000000, 0.0000000000000000, -0.0009663900000000 ] - [ 0.0020466200000000, 0.0000000000000000, -0.0009663900000000 ] - [ 0.0000000000000000, -0.0020466200000000, -0.0009663900000000 ] - [ -0.0006038700000000, -0.0006038700000000, -0.0009008200000000 ] - [ 0.0006038700000000, -0.0006038700000000, -0.0009008200000000 ] - [ 0.0000000000000000, 0.0020466200000000, -0.0009663900000000 ] - [ -0.0006038700000000, 0.0006038700000000, -0.0009008200000000 ] - [ 0.0006038700000000, 0.0006038700000000, -0.0009008200000000 ] - [ -0.0021635900000000, 0.0021635900000000, 0.0020090400000000 ] - [ 0.0000000000000000, 0.0002177300000000, 0.0000082500000000 ] - [ 0.0021635900000000, 0.0021635900000000, 0.0020090400000000 ] - [ -0.0021635900000000, -0.0021635900000000, 0.0020090400000000 ] - [ 0.0000000000000000, -0.0002177300000000, 0.0000082500000000 ] - [ 0.0021635900000000, -0.0021635900000000, 0.0020090400000000 ] - [ -0.0002177300000000, 0.0000000000000000, 0.0000082500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001143300000000 ] - [ 0.0002177300000000, 0.0000000000000000, 0.0000082500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0821130100000000 ] - [ 0.0040358500000000, 0.0000000000000000, -0.0021541700000000 ] - [ -0.0040358500000000, 0.0000000000000000, -0.0021541700000000 ] - [ 0.0000000000000000, 0.0040358500000000, -0.0021541700000000 ] - [ 0.0004608100000000, 0.0004608100000000, -0.0006841200000000 ] - [ -0.0004608100000000, 0.0004608100000000, -0.0006841200000000 ] - [ 0.0000000000000000, -0.0040358500000000, -0.0021541700000000 ] - [ 0.0004608100000000, -0.0004608100000000, -0.0006841200000000 ] - [ -0.0004608100000000, -0.0004608100000000, -0.0006841200000000 ] - [ 0.0001266900000000, -0.0001266900000000, -0.0010263400000000 ] - [ 0.0000000000000000, -0.0000597700000000, -0.0006077400000000 ] - [ -0.0001266900000000, -0.0001266900000000, -0.0010263400000000 ] - [ 0.0001266900000000, 0.0001266900000000, -0.0010263400000000 ] - [ 0.0000000000000000, 0.0000597700000000, -0.0006077400000000 ] - [ -0.0001266900000000, 0.0001266900000000, -0.0010263400000000 ] - [ 0.0000597700000000, 0.0000000000000000, -0.0006077400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004357900000000 ] - [ -0.0000597700000000, 0.0000000000000000, -0.0006077400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018262100000000 ] - [ -0.0005801900000000, 0.0000000000000000, -0.0010766400000000 ] - [ 0.0005801900000000, 0.0000000000000000, -0.0010766400000000 ] - [ 0.0000000000000000, -0.0005801900000000, -0.0010766400000000 ] - [ -0.0001869500000000, -0.0001869500000000, -0.0004862600000000 ] - [ 0.0001869500000000, -0.0001869500000000, -0.0004862600000000 ] - [ 0.0000000000000000, 0.0005801900000000, -0.0010766400000000 ] - [ -0.0001869500000000, 0.0001869500000000, -0.0004862600000000 ] - [ 0.0001869500000000, 0.0001869500000000, -0.0004862600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1509253500000000 ] - [ 0.0000018300000000, 0.0000000000000000, 0.0026025600000000 ] - [ -0.0000018300000000, 0.0000000000000000, 0.0026025600000000 ] - [ 0.0000000000000000, 0.0000018300000000, 0.0026025600000000 ] - [ -0.0001368400000000, -0.0001368400000000, 0.0014415100000000 ] - [ 0.0001368400000000, -0.0001368400000000, 0.0014415100000000 ] - [ 0.0000000000000000, -0.0000018300000000, 0.0026025600000000 ] - [ -0.0001368400000000, 0.0001368400000000, 0.0014415100000000 ] - [ 0.0001368400000000, 0.0001368400000000, 0.0014415100000000 ] - [ 0.0000000000000000, 0.0109151500000000, -0.0044129100000000 ] - [ -0.0007614900000000, 0.0013749500000000, 0.0006243700000000 ] - [ 0.0007614900000000, 0.0013749500000000, 0.0006243700000000 ] - [ 0.0000000000000000, -0.0109151500000000, -0.0044129100000000 ] - [ -0.0007614900000000, -0.0013749500000000, 0.0006243700000000 ] - [ 0.0007614900000000, -0.0013749500000000, 0.0006243700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003486800000000 ] - [ -0.0002294100000000, 0.0000000000000000, 0.0002018200000000 ] - [ 0.0002294100000000, 0.0000000000000000, 0.0002018200000000 ] - [ 0.0032963200000000, 0.0000000000000000, -0.0030159200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001466000000000 ] - [ -0.0032963200000000, 0.0000000000000000, -0.0030159200000000 ] - [ 0.0003374500000000, 0.0009822600000000, -0.0004745400000000 ] - [ 0.0000000000000000, 0.0002850200000000, -0.0001496500000000 ] - [ -0.0003374500000000, 0.0009822600000000, -0.0004745400000000 ] - [ 0.0003374500000000, -0.0009822600000000, -0.0004745400000000 ] - [ 0.0000000000000000, -0.0002850200000000, -0.0001496500000000 ] - [ -0.0003374500000000, -0.0009822600000000, -0.0004745400000000 ] - [ 0.0034508500000000, -0.0034508500000000, 0.0002199600000000 ] - [ 0.0000000000000000, -0.0002153400000000, 0.0007975900000000 ] - [ -0.0034508500000000, -0.0034508500000000, 0.0002199600000000 ] - [ 0.0034508500000000, 0.0034508500000000, 0.0002199600000000 ] - [ 0.0000000000000000, 0.0002153400000000, 0.0007975900000000 ] - [ -0.0034508500000000, 0.0034508500000000, 0.0002199600000000 ] - [ 0.0002153400000000, 0.0000000000000000, 0.0007975900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006687300000000 ] - [ -0.0002153400000000, 0.0000000000000000, 0.0007975900000000 ] - [ 0.0000000000000000, -0.0032963200000000, -0.0030159200000000 ] - [ 0.0009822600000000, -0.0003374500000000, -0.0004745400000000 ] - [ -0.0009822600000000, -0.0003374500000000, -0.0004745400000000 ] - [ 0.0000000000000000, 0.0032963200000000, -0.0030159200000000 ] - [ 0.0009822600000000, 0.0003374500000000, -0.0004745400000000 ] - [ -0.0009822600000000, 0.0003374500000000, -0.0004745400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001466000000000 ] - [ 0.0002850200000000, 0.0000000000000000, -0.0001496500000000 ] - [ -0.0002850200000000, 0.0000000000000000, -0.0001496500000000 ] - [ -0.0109151500000000, 0.0000000000000000, -0.0044129100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003486800000000 ] - [ 0.0109151500000000, 0.0000000000000000, -0.0044129100000000 ] - [ -0.0013749500000000, -0.0007614900000000, 0.0006243700000000 ] - [ 0.0000000000000000, -0.0002294100000000, 0.0002018200000000 ] - [ 0.0013749500000000, -0.0007614900000000, 0.0006243700000000 ] - [ -0.0013749500000000, 0.0007614900000000, 0.0006243700000000 ] - [ 0.0000000000000000, 0.0002294100000000, 0.0002018200000000 ] - [ 0.0013749500000000, 0.0007614900000000, 0.0006243700000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014623100000000, 0.0000000000000000, 0.0056092800000000 ] - [ -0.0019607100000000, 0.0000000000000000, 0.0001464300000000 ] - [ 0.0013182000000000, 0.0000000000000000, -0.0054205100000000 ] - [ 0.0005298100000000, -0.0008056900000000, 0.0010101900000000 ] - [ -0.0009432800000000, -0.0000003400000000, 0.0001454500000000 ] - [ 0.0005225000000000, 0.0008101600000000, -0.0007174200000000 ] - [ 0.0005298100000000, 0.0008056900000000, 0.0010101900000000 ] - [ -0.0009432800000000, 0.0000003400000000, 0.0001454500000000 ] - [ 0.0005225000000000, -0.0008101600000000, -0.0007174200000000 ] - [ 0.0075303000000000, 0.0000000000000000, 0.0030073100000000 ] - [ -0.0028252100000000, 0.0000000000000000, 0.0001370600000000 ] - [ 0.0071206000000000, 0.0000000000000000, -0.0023545200000000 ] - [ 0.0006958000000000, -0.0014054400000000, -0.0006690800000000 ] - [ -0.0012238200000000, -0.0000024300000000, 0.0001386700000000 ] - [ 0.0006916700000000, 0.0014054500000000, 0.0009476700000000 ] - [ 0.0006958000000000, 0.0014054400000000, -0.0006690800000000 ] - [ -0.0012238200000000, 0.0000024300000000, 0.0001386700000000 ] - [ 0.0006916700000000, -0.0014054500000000, 0.0009476700000000 ] - [ 0.0006573600000000, -0.0000021400000000, -0.0001369800000000 ] - [ -0.0003306500000000, -0.0001979500000000, -0.0004808400000000 ] - [ -0.0003293200000000, 0.0001952400000000, 0.0002041100000000 ] - [ 0.0002675100000000, 0.0000000000000000, -0.0001357300000000 ] - [ -0.0001336800000000, 0.0000000000000000, -0.0002209300000000 ] - [ -0.0001347400000000, 0.0000000000000000, -0.0000501700000000 ] - [ 0.0006573600000000, 0.0000021400000000, -0.0001369800000000 ] - [ -0.0003306500000000, 0.0001979500000000, -0.0004808400000000 ] - [ -0.0003293200000000, -0.0001952400000000, 0.0002041100000000 ] - [ 0.0008559800000000, -0.0000026200000000, -0.0001522200000000 ] - [ -0.0004362400000000, -0.0003080100000000, 0.0004398400000000 ] - [ -0.0004368900000000, 0.0003035000000000, -0.0007314700000000 ] - [ 0.0003035800000000, 0.0000000000000000, -0.0001481600000000 ] - [ -0.0001510700000000, 0.0000000000000000, -0.0000057000000000 ] - [ -0.0001525600000000, 0.0000000000000000, -0.0002871100000000 ] - [ 0.0008559800000000, 0.0000026200000000, -0.0001522200000000 ] - [ -0.0004362400000000, 0.0003080100000000, 0.0004398400000000 ] - [ -0.0004368900000000, -0.0003035000000000, -0.0007314700000000 ] - [ 0.0003048200000000, 0.0000000000000000, 0.0006881800000000 ] - [ -0.0006810400000000, 0.0000000000000000, 0.0000391300000000 ] - [ 0.0003041600000000, 0.0000000000000000, -0.0006117200000000 ] - [ 0.0001689600000000, -0.0001853600000000, 0.0000883900000000 ] - [ -0.0003375000000000, 0.0000003800000000, 0.0000382700000000 ] - [ 0.0001680600000000, 0.0001847500000000, -0.0000135900000000 ] - [ 0.0001689600000000, 0.0001853600000000, 0.0000883900000000 ] - [ -0.0003375000000000, -0.0000003800000000, 0.0000382700000000 ] - [ 0.0001680600000000, -0.0001847500000000, -0.0000135900000000 ] - [ 0.0085447600000000, -0.0000850900000000, -0.0000153200000000 ] - [ -0.0040818400000000, -0.0012602500000000, 0.0005182800000000 ] - [ -0.0040906500000000, 0.0012521600000000, -0.0005948200000000 ] - [ 0.0008753700000000, 0.0000000000000000, -0.0000385100000000 ] - [ -0.0004085200000000, 0.0000000000000000, 0.0001476800000000 ] - [ -0.0004096700000000, 0.0000000000000000, -0.0002249900000000 ] - [ 0.0085447600000000, 0.0000850900000000, -0.0000153200000000 ] - [ -0.0040818400000000, 0.0012602500000000, 0.0005182800000000 ] - [ -0.0040906500000000, -0.0012521600000000, -0.0005948200000000 ] - [ -0.0002935200000000, 0.0000000000000000, 0.0012979700000000 ] - [ 0.0003801300000000, 0.0000000000000000, 0.0000098900000000 ] - [ -0.0002914800000000, 0.0000000000000000, -0.0012702700000000 ] - [ -0.0001278900000000, 0.0000522000000000, 0.0001468700000000 ] - [ 0.0002547400000000, 0.0000003700000000, 0.0000080200000000 ] - [ -0.0001272700000000, -0.0000517200000000, -0.0001322100000000 ] - [ -0.0001278900000000, -0.0000522000000000, 0.0001468700000000 ] - [ 0.0002547400000000, -0.0000003700000000, 0.0000080200000000 ] - [ -0.0001272700000000, 0.0000517200000000, -0.0001322100000000 ] - [ -0.0020714000000000, -0.0000009700000000, -0.0000091900000000 ] - [ 0.0011540900000000, 0.0011001200000000, 0.0003450400000000 ] - [ 0.0011523300000000, -0.0010934000000000, -0.0003627800000000 ] - [ -0.0005691200000000, 0.0000000000000000, -0.0000094600000000 ] - [ 0.0002644000000000, 0.0000000000000000, 0.0000875800000000 ] - [ 0.0002656100000000, 0.0000000000000000, -0.0001054500000000 ] - [ -0.0020714000000000, 0.0000009700000000, -0.0000091900000000 ] - [ 0.0011540900000000, -0.0011001200000000, 0.0003450400000000 ] - [ 0.0011523300000000, 0.0010934000000000, -0.0003627800000000 ] - [ -0.0032979700000000, -0.0000121500000000, 0.0001064900000000 ] - [ 0.0013528700000000, 0.0008572200000000, -0.0006726500000000 ] - [ 0.0013534100000000, -0.0008530000000000, 0.0008509800000000 ] - [ -0.0006167400000000, 0.0000000000000000, 0.0000921200000000 ] - [ 0.0002954300000000, 0.0000000000000000, -0.0001394900000000 ] - [ 0.0002975800000000, 0.0000000000000000, 0.0003189200000000 ] - [ -0.0032979700000000, 0.0000121500000000, 0.0001064900000000 ] - [ 0.0013528700000000, -0.0008572200000000, -0.0006726500000000 ] - [ 0.0013534100000000, 0.0008530000000000, 0.0008509800000000 ] - [ -0.0448381600000000, 0.0000000000000000, -0.0003456300000000 ] - [ 0.0032437300000000, 0.0000000000000000, -0.0006870000000000 ] - [ 0.0032451800000000, 0.0000000000000000, 0.0006483000000000 ] - [ -0.0013854600000000, -0.0000043600000000, -0.0000205400000000 ] - [ 0.0010829000000000, 0.0015410800000000, 0.0000078300000000 ] - [ 0.0010855800000000, -0.0015412600000000, -0.0000436200000000 ] - [ -0.0013854600000000, 0.0000043600000000, -0.0000205400000000 ] - [ 0.0010829000000000, -0.0015410800000000, 0.0000078300000000 ] - [ 0.0010855800000000, 0.0015412600000000, -0.0000436200000000 ] - [ -0.0001869800000000, 0.0003503200000000, -0.0001245700000000 ] - [ 0.0004047200000000, -0.0000005400000000, 0.0000180300000000 ] - [ -0.0001862000000000, -0.0003493300000000, 0.0001606600000000 ] - [ -0.0000952100000000, 0.0000000000000000, -0.0000126500000000 ] - [ 0.0001901600000000, 0.0000000000000000, 0.0000162500000000 ] - [ -0.0000944900000000, 0.0000000000000000, 0.0000472500000000 ] - [ -0.0001869800000000, -0.0003503200000000, -0.0001245700000000 ] - [ 0.0004047200000000, 0.0000005400000000, 0.0000180300000000 ] - [ -0.0001862000000000, 0.0003493300000000, 0.0001606600000000 ] - [ -0.0006186600000000, 0.0000000000000000, -0.0033689900000000 ] - [ 0.0005347100000000, 0.0000000000000000, -0.0000916400000000 ] - [ -0.0006123800000000, 0.0000000000000000, 0.0031766200000000 ] - [ -0.0001756500000000, 0.0000667500000000, -0.0004233000000000 ] - [ 0.0003423400000000, 0.0000003700000000, -0.0000883000000000 ] - [ -0.0001738200000000, -0.0000670700000000, 0.0002457800000000 ] - [ -0.0001756500000000, -0.0000667500000000, -0.0004233000000000 ] - [ 0.0003423400000000, -0.0000003700000000, -0.0000883000000000 ] - [ -0.0001738200000000, 0.0000670700000000, 0.0002457800000000 ] - [ -0.0012337200000000, 0.0000000000000000, 0.0000197600000000 ] - [ 0.0005271300000000, 0.0000000000000000, -0.0000808600000000 ] - [ 0.0005248700000000, 0.0000000000000000, 0.0001170500000000 ] - [ -0.0003892600000000, 0.0000002500000000, 0.0000174400000000 ] - [ 0.0001914300000000, 0.0001123200000000, 0.0000091800000000 ] - [ 0.0001941000000000, -0.0001108800000000, 0.0000256400000000 ] - [ -0.0003892600000000, -0.0000002500000000, 0.0000174400000000 ] - [ 0.0001914300000000, -0.0001123200000000, 0.0000091800000000 ] - [ 0.0001941000000000, 0.0001108800000000, 0.0000256400000000 ] - [ 0.0050811300000000, 0.0085300300000000, -0.0006350100000000 ] - [ 0.0021035000000000, 0.0000009300000000, -0.0000173300000000 ] - [ 0.0050835600000000, -0.0084622200000000, 0.0005963800000000 ] - [ -0.0006267900000000, 0.0000000000000000, -0.0001911400000000 ] - [ 0.0014352500000000, 0.0000000000000000, -0.0000180400000000 ] - [ -0.0006225400000000, 0.0000000000000000, 0.0001559300000000 ] - [ 0.0050811300000000, -0.0085300300000000, -0.0006350100000000 ] - [ 0.0021035000000000, -0.0000009300000000, -0.0000173300000000 ] - [ 0.0050835600000000, 0.0084622200000000, 0.0005963800000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000097300000000, 0.0067112800000000, 0.0001336400000000 ] - [ 0.0000000000000000, 0.0012158900000000, 0.0001469900000000 ] - [ -0.0000097300000000, 0.0067112800000000, 0.0001336400000000 ] - [ -0.0013071300000000, -0.0026354100000000, 0.0015448500000000 ] - [ 0.0000000000000000, -0.0005938000000000, 0.0006163000000000 ] - [ 0.0013071300000000, -0.0026354100000000, 0.0015448500000000 ] - [ 0.0013046100000000, -0.0026346200000000, -0.0012446100000000 ] - [ 0.0000000000000000, -0.0005954000000000, -0.0003206800000000 ] - [ -0.0013046100000000, -0.0026346200000000, -0.0012446100000000 ] - [ -0.0000093200000000, 0.0086608700000000, 0.0001206200000000 ] - [ 0.0000000000000000, 0.0009508900000000, 0.0001329600000000 ] - [ 0.0000093200000000, 0.0086608700000000, 0.0001206200000000 ] - [ -0.0006817400000000, -0.0028353000000000, -0.0013665100000000 ] - [ 0.0000000000000000, -0.0004515600000000, -0.0003786000000000 ] - [ 0.0006817400000000, -0.0028353000000000, -0.0013665100000000 ] - [ 0.0006784900000000, -0.0028350100000000, 0.0016343200000000 ] - [ 0.0000000000000000, -0.0004514500000000, 0.0006480000000000 ] - [ -0.0006784900000000, -0.0028350100000000, 0.0016343200000000 ] - [ 0.0000000000000000, 0.0004110300000000, -0.0009002100000000 ] - [ -0.0001365100000000, 0.0002142900000000, -0.0002712900000000 ] - [ 0.0001365100000000, 0.0002142900000000, -0.0002712900000000 ] - [ 0.0000000000000000, -0.0007040900000000, -0.0001351100000000 ] - [ -0.0000000700000000, -0.0004306500000000, -0.0001345400000000 ] - [ 0.0000000700000000, -0.0004306500000000, -0.0001345400000000 ] - [ 0.0000000000000000, 0.0004081800000000, 0.0006265100000000 ] - [ 0.0001358600000000, 0.0002125500000000, -0.0000010900000000 ] - [ -0.0001358600000000, 0.0002125500000000, -0.0000010900000000 ] - [ 0.0000000000000000, 0.0006132800000000, 0.0024514500000000 ] - [ -0.0002163300000000, 0.0002859900000000, 0.0003510500000000 ] - [ 0.0002163300000000, 0.0002859900000000, 0.0003510500000000 ] - [ 0.0000000000000000, -0.0010746400000000, -0.0001471700000000 ] - [ -0.0000000400000000, -0.0005762300000000, -0.0001458100000000 ] - [ 0.0000000400000000, -0.0005762300000000, -0.0001458100000000 ] - [ 0.0000000000000000, 0.0006121000000000, -0.0027470600000000 ] - [ 0.0002177300000000, 0.0002861900000000, -0.0006445000000000 ] - [ -0.0002177300000000, 0.0002861900000000, -0.0006445000000000 ] - [ 0.0000004400000000, 0.0008916400000000, 0.0000377100000000 ] - [ 0.0000000000000000, 0.0003847700000000, 0.0000399200000000 ] - [ -0.0000004400000000, 0.0008916400000000, 0.0000377100000000 ] - [ -0.0002264900000000, -0.0004400100000000, 0.0003971600000000 ] - [ 0.0000000000000000, -0.0001922800000000, 0.0001176000000000 ] - [ 0.0002264900000000, -0.0004400100000000, 0.0003971600000000 ] - [ 0.0002257400000000, -0.0004417800000000, -0.0003190300000000 ] - [ 0.0000000000000000, -0.0001950100000000, -0.0000396400000000 ] - [ -0.0002257400000000, -0.0004417800000000, -0.0003190300000000 ] - [ 0.0000000000000000, 0.0542524800000000, -0.0082158700000000 ] - [ -0.0059154600000000, 0.0018816100000000, 0.0009416700000000 ] - [ 0.0059154600000000, 0.0018816100000000, 0.0009416700000000 ] - [ 0.0000000000000000, -0.0042469200000000, -0.0000391200000000 ] - [ -0.0000009500000000, -0.0029633400000000, -0.0000384100000000 ] - [ 0.0000009500000000, -0.0029633400000000, -0.0000384100000000 ] - [ 0.0000000000000000, 0.0501903700000000, 0.0074442400000000 ] - [ 0.0059110700000000, 0.0018746600000000, -0.0010112400000000 ] - [ -0.0059110700000000, 0.0018746600000000, -0.0010112400000000 ] - [ 0.0000006300000000, -0.0004515300000000, 0.0000054400000000 ] - [ 0.0000000000000000, -0.0002588900000000, 0.0000094300000000 ] - [ -0.0000006300000000, -0.0004515300000000, 0.0000054400000000 ] - [ 0.0001648900000000, 0.0002640100000000, 0.0003697200000000 ] - [ 0.0000000000000000, 0.0001217200000000, 0.0001016700000000 ] - [ -0.0001648900000000, 0.0002640100000000, 0.0003697200000000 ] - [ -0.0001643500000000, 0.0002649000000000, -0.0003544800000000 ] - [ 0.0000000000000000, 0.0001225300000000, -0.0000862600000000 ] - [ 0.0001643500000000, 0.0002649000000000, -0.0003544800000000 ] - [ 0.0000000000000000, 0.0013212900000000, 0.0043416100000000 ] - [ 0.0001715200000000, -0.0005795500000000, 0.0005085800000000 ] - [ -0.0001715200000000, -0.0005795500000000, 0.0005085800000000 ] - [ 0.0000000000000000, 0.0011038000000000, -0.0000081700000000 ] - [ 0.0000000300000000, 0.0006850700000000, -0.0000075000000000 ] - [ -0.0000000300000000, 0.0006850700000000, -0.0000075000000000 ] - [ 0.0000000000000000, 0.0013241600000000, -0.0043177900000000 ] - [ -0.0001750900000000, -0.0005717100000000, -0.0005191400000000 ] - [ 0.0001750900000000, -0.0005717100000000, -0.0005191400000000 ] - [ 0.0000000000000000, 0.0039990000000000, -0.0109484900000000 ] - [ 0.0009849500000000, -0.0007291600000000, -0.0012965000000000 ] - [ -0.0009849500000000, -0.0007291600000000, -0.0012965000000000 ] - [ 0.0000000000000000, 0.0020183300000000, 0.0000904200000000 ] - [ 0.0000002200000000, 0.0012993900000000, 0.0000877900000000 ] - [ -0.0000002200000000, 0.0012993900000000, 0.0000877900000000 ] - [ 0.0000000000000000, 0.0039961000000000, 0.0110081600000000 ] - [ -0.0009854500000000, -0.0007219400000000, 0.0014646300000000 ] - [ 0.0009854500000000, -0.0007219400000000, 0.0014646300000000 ] - [ 0.0000000000000000, -0.1580422400000000, 0.0008076600000000 ] - [ -0.0000033500000000, -0.0050326900000000, -0.0000127300000000 ] - [ 0.0000033500000000, -0.0050326900000000, -0.0000127300000000 ] - [ 0.0000000000000000, 0.0029694900000000, 0.0003341400000000 ] - [ 0.0015426700000000, 0.0034331600000000, -0.0000685800000000 ] - [ -0.0015426700000000, 0.0034331600000000, -0.0000685800000000 ] - [ 0.0000000000000000, 0.0030131100000000, -0.0003868900000000 ] - [ -0.0015398000000000, 0.0034203900000000, 0.0000346200000000 ] - [ 0.0015398000000000, 0.0034203900000000, 0.0000346200000000 ] - [ 0.0003510700000000, -0.0003476400000000, -0.0001897600000000 ] - [ 0.0000000000000000, -0.0002005300000000, -0.0000192300000000 ] - [ -0.0003510700000000, -0.0003476400000000, -0.0001897600000000 ] - [ 0.0000000700000000, 0.0007202800000000, 0.0000164300000000 ] - [ 0.0000000000000000, 0.0003976900000000, 0.0000157500000000 ] - [ -0.0000000700000000, 0.0007202800000000, 0.0000164300000000 ] - [ -0.0003501000000000, -0.0003421600000000, 0.0002234600000000 ] - [ 0.0000000000000000, -0.0001972100000000, 0.0000535100000000 ] - [ 0.0003501000000000, -0.0003421600000000, 0.0002234600000000 ] - [ 0.0000016300000000, -0.0010244100000000, -0.0000796200000000 ] - [ 0.0000000000000000, -0.0004783900000000, -0.0000918500000000 ] - [ -0.0000016300000000, -0.0010244100000000, -0.0000796200000000 ] - [ 0.0003820000000000, 0.0005549900000000, -0.0010688800000000 ] - [ 0.0000000000000000, 0.0002372500000000, -0.0003714500000000 ] - [ -0.0003820000000000, 0.0005549900000000, -0.0010688800000000 ] - [ -0.0003812200000000, 0.0005559700000000, 0.0008854600000000 ] - [ 0.0000000000000000, 0.0002382100000000, 0.0001910500000000 ] - [ 0.0003812200000000, 0.0005559700000000, 0.0008854600000000 ] - [ 0.0000000000000000, -0.0012334600000000, 0.0000185700000000 ] - [ -0.0000004700000000, -0.0003895600000000, 0.0000178600000000 ] - [ 0.0000004700000000, -0.0003895600000000, 0.0000178600000000 ] - [ 0.0000000000000000, 0.0005259500000000, -0.0002262800000000 ] - [ 0.0001716500000000, 0.0001929400000000, -0.0000820400000000 ] - [ -0.0001716500000000, 0.0001929400000000, -0.0000820400000000 ] - [ 0.0000000000000000, 0.0005260600000000, 0.0002577500000000 ] - [ -0.0001726700000000, 0.0001933100000000, 0.0001145500000000 ] - [ 0.0001726700000000, 0.0001933100000000, 0.0001145500000000 ] - [ 0.0185463100000000, 0.0050881000000000, 0.0006726200000000 ] - [ 0.0000000000000000, -0.0006250900000000, 0.0001062600000000 ] - [ -0.0185463100000000, 0.0050881000000000, 0.0006726200000000 ] - [ -0.0000001900000000, 0.0021020300000000, -0.0000163100000000 ] - [ 0.0000000000000000, 0.0014338200000000, -0.0000168300000000 ] - [ 0.0000001900000000, 0.0021020300000000, -0.0000163100000000 ] - [ -0.0183419500000000, 0.0050772800000000, -0.0007011500000000 ] - [ 0.0000000000000000, -0.0006229000000000, -0.0001401300000000 ] - [ 0.0183419500000000, 0.0050772800000000, -0.0007011500000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0042669200000000, 0.0000000000000000, -0.0001743800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008324800000000 ] - [ -0.0042669200000000, 0.0000000000000000, -0.0001743800000000 ] - [ 0.0009051300000000, 0.0010117100000000, 0.0008718800000000 ] - [ 0.0000000000000000, 0.0001490700000000, 0.0005101300000000 ] - [ -0.0009051300000000, 0.0010117100000000, 0.0008718800000000 ] - [ 0.0009051300000000, -0.0010117100000000, 0.0008718800000000 ] - [ 0.0000000000000000, -0.0001490700000000, 0.0005101300000000 ] - [ -0.0009051300000000, -0.0010117100000000, 0.0008718800000000 ] - [ 0.0016009800000000, 0.0000000000000000, 0.0090814200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007609400000000 ] - [ -0.0016009800000000, 0.0000000000000000, 0.0090814200000000 ] - [ -0.0004426700000000, -0.0008853500000000, 0.0011943700000000 ] - [ 0.0000000000000000, -0.0003493700000000, 0.0006925300000000 ] - [ 0.0004426700000000, -0.0008853500000000, 0.0011943700000000 ] - [ -0.0004426700000000, 0.0008853500000000, 0.0011943700000000 ] - [ 0.0000000000000000, 0.0003493700000000, 0.0006925300000000 ] - [ 0.0004426700000000, 0.0008853500000000, 0.0011943700000000 ] - [ 0.0000000000000000, -0.0001563300000000, -0.0020061100000000 ] - [ -0.0001425200000000, -0.0001390400000000, -0.0009644500000000 ] - [ 0.0001425200000000, -0.0001390400000000, -0.0009644500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007179600000000 ] - [ -0.0000538500000000, 0.0000000000000000, -0.0005663800000000 ] - [ 0.0000538500000000, 0.0000000000000000, -0.0005663800000000 ] - [ 0.0000000000000000, 0.0001563300000000, -0.0020061100000000 ] - [ -0.0001425200000000, 0.0001390400000000, -0.0009644500000000 ] - [ 0.0001425200000000, 0.0001390400000000, -0.0009644500000000 ] - [ 0.0000000000000000, 0.0005826900000000, -0.0027301300000000 ] - [ 0.0004798500000000, 0.0003065400000000, -0.0007569200000000 ] - [ -0.0004798500000000, 0.0003065400000000, -0.0007569200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005776500000000 ] - [ 0.0001452500000000, 0.0000000000000000, -0.0004042800000000 ] - [ -0.0001452500000000, 0.0000000000000000, -0.0004042800000000 ] - [ 0.0000000000000000, -0.0005826900000000, -0.0027301300000000 ] - [ 0.0004798500000000, -0.0003065400000000, -0.0007569200000000 ] - [ -0.0004798500000000, -0.0003065400000000, -0.0007569200000000 ] - [ 0.0003366800000000, 0.0000000000000000, -0.0018665500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003993300000000 ] - [ -0.0003366800000000, 0.0000000000000000, -0.0018665500000000 ] - [ 0.0001206600000000, 0.0001477100000000, -0.0006581300000000 ] - [ 0.0000000000000000, 0.0000247000000000, -0.0003509100000000 ] - [ -0.0001206600000000, 0.0001477100000000, -0.0006581300000000 ] - [ 0.0001206600000000, -0.0001477100000000, -0.0006581300000000 ] - [ 0.0000000000000000, -0.0000247000000000, -0.0003509100000000 ] - [ -0.0001206600000000, -0.0001477100000000, -0.0006581300000000 ] - [ 0.0000000000000000, -0.0087789400000000, 0.0106244700000000 ] - [ 0.0001452600000000, -0.0002854000000000, 0.0013288000000000 ] - [ -0.0001452600000000, -0.0002854000000000, 0.0013288000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006154300000000 ] - [ 0.0001029900000000, 0.0000000000000000, 0.0005227200000000 ] - [ -0.0001029900000000, 0.0000000000000000, 0.0005227200000000 ] - [ 0.0000000000000000, 0.0087789400000000, 0.0106244700000000 ] - [ 0.0001452600000000, 0.0002854000000000, 0.0013288000000000 ] - [ -0.0001452600000000, 0.0002854000000000, 0.0013288000000000 ] - [ 0.0001363100000000, 0.0000000000000000, 0.0012717400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003540400000000 ] - [ -0.0001363100000000, 0.0000000000000000, 0.0012717400000000 ] - [ 0.0001409600000000, 0.0002004000000000, 0.0004139400000000 ] - [ 0.0000000000000000, 0.0000902600000000, 0.0002423200000000 ] - [ -0.0001409600000000, 0.0002004000000000, 0.0004139400000000 ] - [ 0.0001409600000000, -0.0002004000000000, 0.0004139400000000 ] - [ 0.0000000000000000, -0.0000902600000000, 0.0002423200000000 ] - [ -0.0001409600000000, -0.0002004000000000, 0.0004139400000000 ] - [ 0.0000000000000000, 0.0034424700000000, 0.0023712900000000 ] - [ 0.0007811700000000, 0.0011003900000000, -0.0000429300000000 ] - [ -0.0007811700000000, 0.0011003900000000, -0.0000429300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001957300000000 ] - [ 0.0000415200000000, 0.0000000000000000, -0.0000690100000000 ] - [ -0.0000415200000000, 0.0000000000000000, -0.0000690100000000 ] - [ 0.0000000000000000, -0.0034424700000000, 0.0023712900000000 ] - [ 0.0007811700000000, -0.0011003900000000, -0.0000429300000000 ] - [ -0.0007811700000000, -0.0011003900000000, -0.0000429300000000 ] - [ 0.0000000000000000, -0.0072136200000000, 0.0044983000000000 ] - [ -0.0009187600000000, -0.0008543100000000, -0.0005549400000000 ] - [ 0.0009187600000000, -0.0008543100000000, -0.0005549400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002779300000000 ] - [ -0.0002411400000000, 0.0000000000000000, -0.0001315300000000 ] - [ 0.0002411400000000, 0.0000000000000000, -0.0001315300000000 ] - [ 0.0000000000000000, 0.0072136200000000, 0.0044983000000000 ] - [ -0.0009187600000000, 0.0008543100000000, -0.0005549400000000 ] - [ 0.0009187600000000, 0.0008543100000000, -0.0005549400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0353583100000000 ] - [ 0.0006672900000000, 0.0000000000000000, -0.0026162300000000 ] - [ -0.0006672900000000, 0.0000000000000000, -0.0026162300000000 ] - [ 0.0000000000000000, -0.0003667700000000, -0.0012780500000000 ] - [ -0.0000283100000000, 0.0000478700000000, -0.0006520400000000 ] - [ 0.0000283100000000, 0.0000478700000000, -0.0006520400000000 ] - [ 0.0000000000000000, 0.0003667700000000, -0.0012780500000000 ] - [ -0.0000283100000000, -0.0000478700000000, -0.0006520400000000 ] - [ 0.0000283100000000, -0.0000478700000000, -0.0006520400000000 ] - [ -0.0001422300000000, -0.0002066600000000, 0.0009274400000000 ] - [ 0.0000000000000000, -0.0000376200000000, 0.0004237300000000 ] - [ 0.0001422300000000, -0.0002066600000000, 0.0009274400000000 ] - [ -0.0000309700000000, 0.0000000000000000, 0.0004441600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003148700000000 ] - [ 0.0000309700000000, 0.0000000000000000, 0.0004441600000000 ] - [ -0.0001422300000000, 0.0002066600000000, 0.0009274400000000 ] - [ 0.0000000000000000, 0.0000376200000000, 0.0004237300000000 ] - [ 0.0001422300000000, 0.0002066600000000, 0.0009274400000000 ] - [ -0.0002818000000000, 0.0000000000000000, 0.0029272700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000729200000000 ] - [ 0.0002818000000000, 0.0000000000000000, 0.0029272700000000 ] - [ -0.0003545000000000, -0.0003783100000000, 0.0004035100000000 ] - [ 0.0000000000000000, -0.0001045500000000, 0.0000799600000000 ] - [ 0.0003545000000000, -0.0003783100000000, 0.0004035100000000 ] - [ -0.0003545000000000, 0.0003783100000000, 0.0004035100000000 ] - [ 0.0000000000000000, 0.0001045500000000, 0.0000799600000000 ] - [ 0.0003545000000000, 0.0003783100000000, 0.0004035100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015182800000000 ] - [ -0.0002402400000000, 0.0000000000000000, 0.0006821900000000 ] - [ 0.0002402400000000, 0.0000000000000000, 0.0006821900000000 ] - [ 0.0000000000000000, -0.0000991100000000, 0.0006814000000000 ] - [ -0.0000986300000000, -0.0000079400000000, 0.0004199800000000 ] - [ 0.0000986300000000, -0.0000079400000000, 0.0004199800000000 ] - [ 0.0000000000000000, 0.0000991100000000, 0.0006814000000000 ] - [ -0.0000986300000000, 0.0000079400000000, 0.0004199800000000 ] - [ 0.0000986300000000, 0.0000079400000000, 0.0004199800000000 ] - [ -0.0007160000000000, 0.0005981100000000, -0.0043016400000000 ] - [ 0.0000000000000000, 0.0001733000000000, -0.0006808800000000 ] - [ 0.0007160000000000, 0.0005981100000000, -0.0043016400000000 ] - [ -0.0001233200000000, 0.0000000000000000, -0.0006811400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004535000000000 ] - [ 0.0001233200000000, 0.0000000000000000, -0.0006811400000000 ] - [ -0.0007160000000000, -0.0005981100000000, -0.0043016400000000 ] - [ 0.0000000000000000, -0.0001733000000000, -0.0006808800000000 ] - [ 0.0007160000000000, -0.0005981100000000, -0.0043016400000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0041740300000000, 0.0000000000000000, 0.0003383400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005430200000000 ] - [ 0.0041740300000000, 0.0000000000000000, 0.0003383400000000 ] - [ -0.0009042500000000, -0.0010087800000000, -0.0005847000000000 ] - [ 0.0000000000000000, -0.0001496900000000, -0.0002203100000000 ] - [ 0.0009042500000000, -0.0010087800000000, -0.0005847000000000 ] - [ -0.0009042500000000, 0.0010087800000000, -0.0005847000000000 ] - [ 0.0000000000000000, 0.0001496900000000, -0.0002203100000000 ] - [ 0.0009042500000000, 0.0010087800000000, -0.0005847000000000 ] - [ -0.0013080000000000, 0.0000000000000000, -0.0085741900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004851300000000 ] - [ 0.0013080000000000, 0.0000000000000000, -0.0085741900000000 ] - [ 0.0004395100000000, 0.0008865900000000, -0.0009074600000000 ] - [ 0.0000000000000000, 0.0003452200000000, -0.0004128900000000 ] - [ -0.0004395100000000, 0.0008865900000000, -0.0009074600000000 ] - [ 0.0004395100000000, -0.0008865900000000, -0.0009074600000000 ] - [ 0.0000000000000000, -0.0003452200000000, -0.0004128900000000 ] - [ -0.0004395100000000, -0.0008865900000000, -0.0009074600000000 ] - [ 0.0000000000000000, 0.0001567400000000, 0.0017280400000000 ] - [ 0.0001404200000000, 0.0001384300000000, 0.0006882900000000 ] - [ -0.0001404200000000, 0.0001384300000000, 0.0006882900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004453000000000 ] - [ 0.0000549200000000, 0.0000000000000000, 0.0002951700000000 ] - [ -0.0000549200000000, 0.0000000000000000, 0.0002951700000000 ] - [ 0.0000000000000000, -0.0001567400000000, 0.0017280400000000 ] - [ 0.0001404200000000, -0.0001384300000000, 0.0006882900000000 ] - [ -0.0001404200000000, -0.0001384300000000, 0.0006882900000000 ] - [ 0.0000000000000000, -0.0005883700000000, 0.0024371900000000 ] - [ -0.0004808100000000, -0.0003110500000000, 0.0004641100000000 ] - [ 0.0004808100000000, -0.0003110500000000, 0.0004641100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002831800000000 ] - [ -0.0001438800000000, 0.0000000000000000, 0.0001106000000000 ] - [ 0.0001438800000000, 0.0000000000000000, 0.0001106000000000 ] - [ 0.0000000000000000, 0.0005883700000000, 0.0024371900000000 ] - [ -0.0004808100000000, 0.0003110500000000, 0.0004641100000000 ] - [ 0.0004808100000000, 0.0003110500000000, 0.0004641100000000 ] - [ -0.0003363800000000, 0.0000000000000000, 0.0019549500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004863100000000 ] - [ 0.0003363800000000, 0.0000000000000000, 0.0019549500000000 ] - [ -0.0001223100000000, -0.0001501600000000, 0.0007443300000000 ] - [ 0.0000000000000000, -0.0000235900000000, 0.0004381600000000 ] - [ 0.0001223100000000, -0.0001501600000000, 0.0007443300000000 ] - [ -0.0001223100000000, 0.0001501600000000, 0.0007443300000000 ] - [ 0.0000000000000000, 0.0000235900000000, 0.0004381600000000 ] - [ 0.0001223100000000, 0.0001501600000000, 0.0007443300000000 ] - [ 0.0000000000000000, 0.0087135500000000, -0.0105901900000000 ] - [ -0.0001231800000000, 0.0002766500000000, -0.0014223700000000 ] - [ 0.0001231800000000, 0.0002766500000000, -0.0014223700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007039000000000 ] - [ -0.0001032400000000, 0.0000000000000000, -0.0006141100000000 ] - [ 0.0001032400000000, 0.0000000000000000, -0.0006141100000000 ] - [ 0.0000000000000000, -0.0087135500000000, -0.0105901900000000 ] - [ -0.0001231800000000, -0.0002766500000000, -0.0014223700000000 ] - [ 0.0001231800000000, -0.0002766500000000, -0.0014223700000000 ] - [ -0.0001349900000000, 0.0000000000000000, -0.0012577800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003401000000000 ] - [ 0.0001349900000000, 0.0000000000000000, -0.0012577800000000 ] - [ -0.0001400400000000, -0.0001992700000000, -0.0004013900000000 ] - [ 0.0000000000000000, -0.0000895500000000, -0.0002296900000000 ] - [ 0.0001400400000000, -0.0001992700000000, -0.0004013900000000 ] - [ -0.0001400400000000, 0.0001992700000000, -0.0004013900000000 ] - [ 0.0000000000000000, 0.0000895500000000, -0.0002296900000000 ] - [ 0.0001400400000000, 0.0001992700000000, -0.0004013900000000 ] - [ 0.0000000000000000, -0.0034080200000000, -0.0023601100000000 ] - [ -0.0007791400000000, -0.0010937500000000, 0.0000281400000000 ] - [ 0.0007791400000000, -0.0010937500000000, 0.0000281400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001798400000000 ] - [ -0.0000421400000000, 0.0000000000000000, 0.0000543700000000 ] - [ 0.0000421400000000, 0.0000000000000000, 0.0000543700000000 ] - [ 0.0000000000000000, 0.0034080200000000, -0.0023601100000000 ] - [ -0.0007791400000000, 0.0010937500000000, 0.0000281400000000 ] - [ 0.0007791400000000, 0.0010937500000000, 0.0000281400000000 ] - [ 0.0000000000000000, 0.0072725000000000, -0.0043170000000000 ] - [ 0.0009209400000000, 0.0008620500000000, 0.0007411400000000 ] - [ -0.0009209400000000, 0.0008620500000000, 0.0007411400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004586500000000 ] - [ 0.0002403600000000, 0.0000000000000000, 0.0003116600000000 ] - [ -0.0002403600000000, 0.0000000000000000, 0.0003116600000000 ] - [ 0.0000000000000000, -0.0072725000000000, -0.0043170000000000 ] - [ 0.0009209400000000, -0.0008620500000000, 0.0007411400000000 ] - [ -0.0009209400000000, -0.0008620500000000, 0.0007411400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0348514600000000 ] - [ -0.0006686400000000, 0.0000000000000000, 0.0025764400000000 ] - [ 0.0006686400000000, 0.0000000000000000, 0.0025764400000000 ] - [ 0.0000000000000000, 0.0003567700000000, 0.0012419300000000 ] - [ 0.0000235800000000, -0.0000564000000000, 0.0006197400000000 ] - [ -0.0000235800000000, -0.0000564000000000, 0.0006197400000000 ] - [ 0.0000000000000000, -0.0003567700000000, 0.0012419300000000 ] - [ 0.0000235800000000, 0.0000564000000000, 0.0006197400000000 ] - [ -0.0000235800000000, 0.0000564000000000, 0.0006197400000000 ] - [ 0.0001424000000000, 0.0002100300000000, -0.0008948700000000 ] - [ 0.0000000000000000, 0.0000380000000000, -0.0003916900000000 ] - [ -0.0001424000000000, 0.0002100300000000, -0.0008948700000000 ] - [ 0.0000306900000000, 0.0000000000000000, -0.0004120100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002831100000000 ] - [ -0.0000306900000000, 0.0000000000000000, -0.0004120100000000 ] - [ 0.0001424000000000, -0.0002100300000000, -0.0008948700000000 ] - [ 0.0000000000000000, -0.0000380000000000, -0.0003916900000000 ] - [ -0.0001424000000000, -0.0002100300000000, -0.0008948700000000 ] - [ 0.0002799000000000, 0.0000000000000000, -0.0031095700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002498800000000 ] - [ -0.0002799000000000, 0.0000000000000000, -0.0031095700000000 ] - [ 0.0003544700000000, 0.0003792100000000, -0.0005791400000000 ] - [ 0.0000000000000000, 0.0001058300000000, -0.0002545000000000 ] - [ -0.0003544700000000, 0.0003792100000000, -0.0005791400000000 ] - [ 0.0003544700000000, -0.0003792100000000, -0.0005791400000000 ] - [ 0.0000000000000000, -0.0001058300000000, -0.0002545000000000 ] - [ -0.0003544700000000, -0.0003792100000000, -0.0005791400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014862500000000 ] - [ 0.0002406800000000, 0.0000000000000000, -0.0006497400000000 ] - [ -0.0002406800000000, 0.0000000000000000, -0.0006497400000000 ] - [ 0.0000000000000000, 0.0001002100000000, -0.0006478800000000 ] - [ 0.0000982700000000, 0.0000094000000000, -0.0003879500000000 ] - [ -0.0000982700000000, 0.0000094000000000, -0.0003879500000000 ] - [ 0.0000000000000000, -0.0001002100000000, -0.0006478800000000 ] - [ 0.0000982700000000, -0.0000094000000000, -0.0003879500000000 ] - [ -0.0000982700000000, -0.0000094000000000, -0.0003879500000000 ] - [ 0.0006620800000000, -0.0006340800000000, 0.0042630000000000 ] - [ 0.0000000000000000, -0.0001733600000000, 0.0006475000000000 ] - [ -0.0006620800000000, -0.0006340800000000, 0.0042630000000000 ] - [ 0.0001217800000000, 0.0000000000000000, 0.0006487200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004203600000000 ] - [ -0.0001217800000000, 0.0000000000000000, 0.0006487200000000 ] - [ 0.0006620800000000, 0.0006340800000000, 0.0042630000000000 ] - [ 0.0000000000000000, 0.0001733600000000, 0.0006475000000000 ] - [ -0.0006620800000000, 0.0006340800000000, 0.0042630000000000 ]