# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/282589f4-da8f-448c-9de4-e691f37cb5c1/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 XeF2 / I4/mmm (139) / materials id 22885](https://mdr.nims.go.jp/datasets/463abbd7-756f-4357-87fd-83b1d8ab9d32) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.142198350000000, 2.142198350000000, 3.538473635000000 ] # a - [ 2.142198350000000, -2.142198350000000, 3.538473635000000 ] # b - [ 2.142198350000000, 2.142198350000000, -3.538473635000000 ] # c points: - symbol: F # 1 coordinates: [ 0.291646300000000, 0.291646300000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.708353700000000, 0.708353700000000, 0.000000000000000 ] mass: 18.998403 - symbol: Xe # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 131.293000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.233405090616375, 0.141303864766538 ] # a* - [ 0.233405090616375, 0.000000000000000, 0.141303864766538 ] # b* - [ 0.233405090616375, 0.233405090616375, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.284396700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.284396700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.076947270000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.291646300000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.208353700000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.791646300000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.708353700000000 ] mass: 18.998403 reduced_to: 2 - symbol: Xe # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 5 - symbol: Xe # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 5supercell: lattice: - [ 12.853190100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.853190100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.153894540000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.145823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.145823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.145823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.145823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.145823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.145823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.145823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.145823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.645823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.645823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.645823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.645823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.645823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.645823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.645823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.645823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.104176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.104176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.104176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.104176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.104176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.104176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.104176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.104176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.104176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.604176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.604176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.604176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.604176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.604176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.604176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.604176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.604176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.604176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.395823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.395823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.395823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.395823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.395823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.395823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.395823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.395823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.395823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.895823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.895823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.895823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.895823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.895823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.895823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.895823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.895823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.895823150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.354176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.354176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.354176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.354176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.354176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.354176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.354176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.354176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.354176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.854176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.854176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.854176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.854176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.854176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.854176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.854176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.854176850000000 ] mass: 18.998403 reduced_to: 19 - symbol: Xe # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 131.293000 reduced_to: 73 - symbol: Xe # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 131.293000 reduced_to: 73born_effective_charge:- # 1 (F) - [ -0.522709750000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.522709750000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.952707930000000 ]- # 2 (F) - [ -0.522709750000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.522709750000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.952707930000000 ]- # 3 (Xe) - [ 1.045419500000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.045419500000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.905415860000000 ]dielectric_constant: - [ 2.209157930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.209157930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.709355410000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0147347800000000, 0.0000000000000000, -0.0217624400000000 ] - [ 0.0004056700000000, 0.0000000000000000, -0.0217204500000000 ] - [ 0.0004001900000000, 0.0000000000000000, -0.0212775600000000 ] - [ -0.0002169500000000, -0.0000012100000000, -0.0214935100000000 ] - [ 0.0001266200000000, 0.0000969000000000, -0.0216047900000000 ] - [ 0.0001263600000000, -0.0001007300000000, -0.0213837300000000 ] - [ -0.0002169500000000, 0.0000012100000000, -0.0214935100000000 ] - [ 0.0001266200000000, -0.0000969000000000, -0.0216047900000000 ] - [ 0.0001263600000000, 0.0001007300000000, -0.0213837300000000 ] - [ -0.0000607500000000, 0.0000000000000000, -0.0214825100000000 ] - [ 0.0000472300000000, 0.0000000000000000, -0.0213596400000000 ] - [ 0.0000439400000000, 0.0000000000000000, -0.0216269500000000 ] - [ -0.0000612300000000, -0.0000026200000000, -0.0214899700000000 ] - [ 0.0000292300000000, 0.0000123200000000, -0.0214154400000000 ] - [ 0.0000273300000000, -0.0000193000000000, -0.0215669700000000 ] - [ -0.0000612300000000, 0.0000026200000000, -0.0214899700000000 ] - [ 0.0000292300000000, -0.0000123200000000, -0.0214154400000000 ] - [ 0.0000273300000000, 0.0000193000000000, -0.0215669700000000 ] - [ 0.0009251100000000, 0.0013711400000000, 0.0218666500000000 ] - [ 0.0001527600000000, -0.0000021400000000, 0.0214925400000000 ] - [ 0.0009037900000000, -0.0013414800000000, 0.0211224700000000 ] - [ -0.0000382400000000, 0.0000000000000000, 0.0214863500000000 ] - [ 0.0000789900000000, 0.0000000000000000, 0.0214910400000000 ] - [ -0.0000383100000000, 0.0000000000000000, 0.0214989800000000 ] - [ 0.0009251100000000, -0.0013711400000000, 0.0218666500000000 ] - [ 0.0001527600000000, 0.0000021400000000, 0.0214925400000000 ] - [ 0.0009037900000000, 0.0013414800000000, 0.0211224700000000 ] - [ -0.0000369500000000, -0.0000011800000000, 0.0213366700000000 ] - [ 0.0000674100000000, -0.0000033900000000, 0.0214934100000000 ] - [ -0.0000390000000000, -0.0000049000000000, 0.0216580100000000 ] - [ -0.0000228800000000, 0.0000000000000000, 0.0214862000000000 ] - [ 0.0000485500000000, 0.0000000000000000, 0.0214921500000000 ] - [ -0.0000240100000000, 0.0000000000000000, 0.0214981000000000 ] - [ -0.0000369500000000, 0.0000011800000000, 0.0213366700000000 ] - [ 0.0000674100000000, 0.0000033900000000, 0.0214934100000000 ] - [ -0.0000390000000000, 0.0000049000000000, 0.0216580100000000 ] - [ 0.0001240300000000, 0.0002667100000000, -0.0206281800000000 ] - [ 0.0001040700000000, -0.0000035500000000, -0.0214908400000000 ] - [ 0.0001203200000000, -0.0002685500000000, -0.0223539000000000 ] - [ -0.0000299000000000, 0.0000000000000000, -0.0214529400000000 ] - [ 0.0000579500000000, 0.0000000000000000, -0.0214939600000000 ] - [ -0.0000300100000000, 0.0000000000000000, -0.0215373700000000 ] - [ 0.0001240300000000, -0.0002667100000000, -0.0206281800000000 ] - [ 0.0001040700000000, 0.0000035500000000, -0.0214908400000000 ] - [ 0.0001203200000000, 0.0002685500000000, -0.0223539000000000 ] - [ 0.0001206700000000, 0.0002617100000000, -0.0218951800000000 ] - [ 0.0001051800000000, -0.0000031100000000, -0.0214955700000000 ] - [ 0.0001227900000000, -0.0002700500000000, -0.0210867500000000 ] - [ -0.0000323500000000, 0.0000000000000000, -0.0215059200000000 ] - [ 0.0000620000000000, 0.0000000000000000, -0.0214938200000000 ] - [ -0.0000321500000000, 0.0000000000000000, -0.0214717200000000 ] - [ 0.0001206700000000, -0.0002617100000000, -0.0218951800000000 ] - [ 0.0001051800000000, 0.0000031100000000, -0.0214955700000000 ] - [ 0.0001227900000000, 0.0002700500000000, -0.0210867500000000 ] - [ -0.0004239800000000, 0.0000000000000000, 0.0214976800000000 ] - [ 0.0001538800000000, 0.0000000000000000, 0.0216892200000000 ] - [ 0.0001492100000000, 0.0000000000000000, 0.0213032000000000 ] - [ -0.0001590400000000, -0.0000009700000000, 0.0214932200000000 ] - [ 0.0000857400000000, 0.0000563000000000, 0.0215960400000000 ] - [ 0.0000845500000000, -0.0000616900000000, 0.0213894800000000 ] - [ -0.0001590400000000, 0.0000009700000000, 0.0214932200000000 ] - [ 0.0000857400000000, -0.0000563000000000, 0.0215960400000000 ] - [ 0.0000845500000000, 0.0000616900000000, 0.0213894800000000 ] - [ -0.0093643300000000, 0.0000000000000000, 0.0214700000000000 ] - [ 0.0001087500000000, 0.0000000000000000, 0.0212123200000000 ] - [ 0.0001083300000000, 0.0000000000000000, 0.0217735800000000 ] - [ -0.0000870300000000, -0.0000024700000000, 0.0214930100000000 ] - [ 0.0000494500000000, 0.0000320500000000, 0.0213777800000000 ] - [ 0.0000494500000000, -0.0000375900000000, 0.0216072600000000 ] - [ -0.0000870300000000, 0.0000024700000000, 0.0214930100000000 ] - [ 0.0000494500000000, -0.0000320500000000, 0.0213777800000000 ] - [ 0.0000494500000000, 0.0000375900000000, 0.0216072600000000 ] - [ 0.0196083600000000, 0.0000000000000000, 0.0002906300000000 ] - [ -0.0005693900000000, 0.0000000000000000, 0.0006984500000000 ] - [ -0.0005724000000000, 0.0000000000000000, -0.0006773500000000 ] - [ 0.0003126100000000, -0.0000021500000000, 0.0000068600000000 ] - [ -0.0001549200000000, -0.0001238100000000, 0.0002550100000000 ] - [ -0.0001556000000000, 0.0001242900000000, -0.0002398300000000 ] - [ 0.0003126100000000, 0.0000021500000000, 0.0000068600000000 ] - [ -0.0001549200000000, 0.0001238100000000, 0.0002550100000000 ] - [ -0.0001556000000000, -0.0001242900000000, -0.0002398300000000 ] - [ 0.0002917500000000, 0.0000000000000000, -0.0000018000000000 ] - [ -0.0001518600000000, 0.0000000000000000, -0.0003351900000000 ] - [ -0.0001573100000000, 0.0000000000000000, 0.0003297500000000 ] - [ 0.0001863900000000, -0.0000024600000000, 0.0000001700000000 ] - [ -0.0000882000000000, -0.0000548000000000, -0.0001877000000000 ] - [ -0.0000913200000000, 0.0000529000000000, 0.0001907200000000 ] - [ 0.0001863900000000, 0.0000024600000000, 0.0000001700000000 ] - [ -0.0000882000000000, 0.0000548000000000, -0.0001877000000000 ] - [ -0.0000913200000000, -0.0000529000000000, 0.0001907200000000 ] - [ -0.0000110500000000, -0.0005824100000000, -0.0017577400000000 ] - [ -0.0003163600000000, -0.0000001000000000, -0.0000015200000000 ] - [ -0.0000162800000000, 0.0005879900000000, 0.0017395800000000 ] - [ 0.0000724600000000, 0.0000000000000000, -0.0000428700000000 ] - [ -0.0001456700000000, 0.0000000000000000, -0.0000065500000000 ] - [ 0.0000744500000000, 0.0000000000000000, 0.0000366500000000 ] - [ -0.0000110500000000, 0.0005824100000000, -0.0017577400000000 ] - [ -0.0003163600000000, 0.0000001000000000, -0.0000015200000000 ] - [ -0.0000162800000000, -0.0005879900000000, 0.0017395800000000 ] - [ 0.0000611600000000, -0.0000435700000000, 0.0004796800000000 ] - [ -0.0001501300000000, -0.0000006500000000, -0.0000071000000000 ] - [ 0.0000552300000000, 0.0000463800000000, -0.0004961500000000 ] - [ 0.0000480100000000, 0.0000000000000000, 0.0000237100000000 ] - [ -0.0000891200000000, 0.0000000000000000, -0.0000042100000000 ] - [ 0.0000453100000000, 0.0000000000000000, -0.0000321400000000 ] - [ 0.0000611600000000, 0.0000435700000000, 0.0004796800000000 ] - [ -0.0001501300000000, 0.0000006500000000, -0.0000071000000000 ] - [ 0.0000552300000000, -0.0000463800000000, -0.0004961500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1694696000000000 ] - [ 0.0002188200000000, 0.0000000000000000, -0.0224618500000000 ] - [ -0.0002188200000000, 0.0000000000000000, -0.0224618500000000 ] - [ 0.0000000000000000, 0.0002188200000000, -0.0224618500000000 ] - [ 0.0001091200000000, 0.0001091200000000, -0.0219963700000000 ] - [ -0.0001091200000000, 0.0001091200000000, -0.0219963700000000 ] - [ 0.0000000000000000, -0.0002188200000000, -0.0224618500000000 ] - [ 0.0001091200000000, -0.0001091200000000, -0.0219963700000000 ] - [ -0.0001091200000000, -0.0001091200000000, -0.0219963700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0184435400000000 ] - [ -0.0001292400000000, 0.0000000000000000, -0.0207682700000000 ] - [ 0.0001292400000000, 0.0000000000000000, -0.0207682700000000 ] - [ 0.0000000000000000, -0.0001292400000000, -0.0207682700000000 ] - [ -0.0000775900000000, -0.0000775900000000, -0.0210301000000000 ] - [ 0.0000775900000000, -0.0000775900000000, -0.0210301000000000 ] - [ 0.0000000000000000, 0.0001292400000000, -0.0207682700000000 ] - [ -0.0000775900000000, 0.0000775900000000, -0.0210301000000000 ] - [ 0.0000775900000000, 0.0000775900000000, -0.0210301000000000 ] - [ 0.0003546000000000, 0.0003546000000000, 0.0209744500000000 ] - [ 0.0000000000000000, -0.0000119300000000, 0.0212988900000000 ] - [ -0.0003546000000000, 0.0003546000000000, 0.0209744500000000 ] - [ -0.0000119300000000, 0.0000000000000000, 0.0212988900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0213967000000000 ] - [ 0.0000119300000000, 0.0000000000000000, 0.0212988900000000 ] - [ 0.0003546000000000, -0.0003546000000000, 0.0209744500000000 ] - [ 0.0000000000000000, 0.0000119300000000, 0.0212988900000000 ] - [ -0.0003546000000000, -0.0003546000000000, 0.0209744500000000 ] - [ -0.0001556200000000, -0.0001556200000000, 0.0227248000000000 ] - [ 0.0000000000000000, -0.0000089900000000, 0.0216379200000000 ] - [ 0.0001556200000000, -0.0001556200000000, 0.0227248000000000 ] - [ -0.0000089900000000, 0.0000000000000000, 0.0216379200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0215566200000000 ] - [ 0.0000089900000000, 0.0000000000000000, 0.0216379200000000 ] - [ -0.0001556200000000, 0.0001556200000000, 0.0227248000000000 ] - [ 0.0000000000000000, 0.0000089900000000, 0.0216379200000000 ] - [ 0.0001556200000000, 0.0001556200000000, 0.0227248000000000 ] - [ 0.0004050100000000, 0.0004050100000000, -0.0205791300000000 ] - [ 0.0000000000000000, 0.0000145100000000, -0.0214528700000000 ] - [ -0.0004050100000000, 0.0004050100000000, -0.0205791300000000 ] - [ 0.0000145100000000, 0.0000000000000000, -0.0214528700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0214674600000000 ] - [ -0.0000145100000000, 0.0000000000000000, -0.0214528700000000 ] - [ 0.0004050100000000, -0.0004050100000000, -0.0205791300000000 ] - [ 0.0000000000000000, -0.0000145100000000, -0.0214528700000000 ] - [ -0.0004050100000000, -0.0004050100000000, -0.0205791300000000 ] - [ -0.0008572200000000, -0.0008572200000000, -0.0205684800000000 ] - [ 0.0000000000000000, -0.0000431300000000, -0.0214519200000000 ] - [ 0.0008572200000000, -0.0008572200000000, -0.0205684800000000 ] - [ -0.0000431300000000, 0.0000000000000000, -0.0214519200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0214727700000000 ] - [ 0.0000431300000000, 0.0000000000000000, -0.0214519200000000 ] - [ -0.0008572200000000, 0.0008572200000000, -0.0205684800000000 ] - [ 0.0000000000000000, 0.0000431300000000, -0.0214519200000000 ] - [ 0.0008572200000000, 0.0008572200000000, -0.0205684800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0259833700000000 ] - [ 0.0001922000000000, 0.0000000000000000, 0.0221751000000000 ] - [ -0.0001922000000000, 0.0000000000000000, 0.0221751000000000 ] - [ 0.0000000000000000, 0.0001922000000000, 0.0221751000000000 ] - [ 0.0001036700000000, 0.0001036700000000, 0.0219229700000000 ] - [ -0.0001036700000000, 0.0001036700000000, 0.0219229700000000 ] - [ 0.0000000000000000, -0.0001922000000000, 0.0221751000000000 ] - [ 0.0001036700000000, -0.0001036700000000, 0.0219229700000000 ] - [ -0.0001036700000000, -0.0001036700000000, 0.0219229700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0334034800000000 ] - [ -0.0002788600000000, 0.0000000000000000, 0.0207192200000000 ] - [ 0.0002788600000000, 0.0000000000000000, 0.0207192200000000 ] - [ 0.0000000000000000, -0.0002788600000000, 0.0207192200000000 ] - [ -0.0001148400000000, -0.0001148400000000, 0.0210127000000000 ] - [ 0.0001148400000000, -0.0001148400000000, 0.0210127000000000 ] - [ 0.0000000000000000, 0.0002788600000000, 0.0207192200000000 ] - [ -0.0001148400000000, 0.0001148400000000, 0.0210127000000000 ] - [ 0.0001148400000000, 0.0001148400000000, 0.0210127000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1359857200000000 ] - [ 0.0003101300000000, 0.0000000000000000, 0.0020515100000000 ] - [ -0.0003101300000000, 0.0000000000000000, 0.0020515100000000 ] - [ 0.0000000000000000, 0.0003101300000000, 0.0020515100000000 ] - [ 0.0000472100000000, 0.0000472100000000, 0.0010412100000000 ] - [ -0.0000472100000000, 0.0000472100000000, 0.0010412100000000 ] - [ 0.0000000000000000, -0.0003101300000000, 0.0020515100000000 ] - [ 0.0000472100000000, -0.0000472100000000, 0.0010412100000000 ] - [ -0.0000472100000000, -0.0000472100000000, 0.0010412100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056374900000000 ] - [ -0.0000431500000000, 0.0000000000000000, -0.0014846100000000 ] - [ 0.0000431500000000, 0.0000000000000000, -0.0014846100000000 ] - [ 0.0000000000000000, -0.0000431500000000, -0.0014846100000000 ] - [ -0.0000079800000000, -0.0000079800000000, -0.0009092200000000 ] - [ 0.0000079800000000, -0.0000079800000000, -0.0009092200000000 ] - [ 0.0000000000000000, 0.0000431500000000, -0.0014846100000000 ] - [ -0.0000079800000000, 0.0000079800000000, -0.0009092200000000 ] - [ 0.0000079800000000, 0.0000079800000000, -0.0009092200000000 ] - [ -0.0012443100000000, -0.0012443100000000, -0.0006530100000000 ] - [ 0.0000000000000000, -0.0000289900000000, 0.0001465500000000 ] - [ 0.0012443100000000, -0.0012443100000000, -0.0006530100000000 ] - [ -0.0000289900000000, 0.0000000000000000, 0.0001465500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000709000000000 ] - [ 0.0000289900000000, 0.0000000000000000, 0.0001465500000000 ] - [ -0.0012443100000000, 0.0012443100000000, -0.0006530100000000 ] - [ 0.0000000000000000, 0.0000289900000000, 0.0001465500000000 ] - [ 0.0012443100000000, 0.0012443100000000, -0.0006530100000000 ] - [ 0.0010695900000000, 0.0010695900000000, -0.0025913100000000 ] - [ 0.0000000000000000, 0.0000552500000000, -0.0002117700000000 ] - [ -0.0010695900000000, 0.0010695900000000, -0.0025913100000000 ] - [ 0.0000552500000000, 0.0000000000000000, -0.0002117700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000916800000000 ] - [ -0.0000552500000000, 0.0000000000000000, -0.0002117700000000 ] - [ 0.0010695900000000, -0.0010695900000000, -0.0025913100000000 ] - [ 0.0000000000000000, -0.0000552500000000, -0.0002117700000000 ] - [ -0.0010695900000000, -0.0010695900000000, -0.0025913100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1341137900000000 ] - [ -0.0002242700000000, 0.0000000000000000, -0.0204804700000000 ] - [ 0.0002242700000000, 0.0000000000000000, -0.0204804700000000 ] - [ 0.0000000000000000, -0.0002242700000000, -0.0204804700000000 ] - [ -0.0001111900000000, -0.0001111900000000, -0.0209506500000000 ] - [ 0.0001111900000000, -0.0001111900000000, -0.0209506500000000 ] - [ 0.0000000000000000, 0.0002242700000000, -0.0204804700000000 ] - [ -0.0001111900000000, 0.0001111900000000, -0.0209506500000000 ] - [ 0.0001111900000000, 0.0001111900000000, -0.0209506500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0245208700000000 ] - [ 0.0001265400000000, 0.0000000000000000, -0.0221880000000000 ] - [ -0.0001265400000000, 0.0000000000000000, -0.0221880000000000 ] - [ 0.0000000000000000, 0.0001265400000000, -0.0221880000000000 ] - [ 0.0000757000000000, 0.0000757000000000, -0.0219209300000000 ] - [ -0.0000757000000000, 0.0000757000000000, -0.0219209300000000 ] - [ 0.0000000000000000, -0.0001265400000000, -0.0221880000000000 ] - [ 0.0000757000000000, -0.0000757000000000, -0.0219209300000000 ] - [ -0.0000757000000000, -0.0000757000000000, -0.0219209300000000 ] - [ -0.0003846600000000, -0.0003846600000000, 0.0219479400000000 ] - [ 0.0000000000000000, 0.0000098400000000, 0.0216475900000000 ] - [ 0.0003846600000000, -0.0003846600000000, 0.0219479400000000 ] - [ 0.0000098400000000, 0.0000000000000000, 0.0216475900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0215525700000000 ] - [ -0.0000098400000000, 0.0000000000000000, 0.0216475900000000 ] - [ -0.0003846600000000, 0.0003846600000000, 0.0219479400000000 ] - [ 0.0000000000000000, -0.0000098400000000, 0.0216475900000000 ] - [ 0.0003846600000000, 0.0003846600000000, 0.0219479400000000 ] - [ 0.0001557900000000, 0.0001557900000000, 0.0202193100000000 ] - [ 0.0000000000000000, 0.0000077100000000, 0.0213143300000000 ] - [ -0.0001557900000000, 0.0001557900000000, 0.0202193100000000 ] - [ 0.0000077100000000, 0.0000000000000000, 0.0213143300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0214031200000000 ] - [ -0.0000077100000000, 0.0000000000000000, 0.0213143300000000 ] - [ 0.0001557900000000, -0.0001557900000000, 0.0202193100000000 ] - [ 0.0000000000000000, -0.0000077100000000, 0.0213143300000000 ] - [ -0.0001557900000000, -0.0001557900000000, 0.0202193100000000 ] - [ -0.0004054000000000, -0.0004054000000000, -0.0223841400000000 ] - [ 0.0000000000000000, -0.0000157800000000, -0.0214947500000000 ] - [ 0.0004054000000000, -0.0004054000000000, -0.0223841400000000 ] - [ -0.0000157800000000, 0.0000000000000000, -0.0214947500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0214815700000000 ] - [ 0.0000157800000000, 0.0000000000000000, -0.0214947500000000 ] - [ -0.0004054000000000, 0.0004054000000000, -0.0223841400000000 ] - [ 0.0000000000000000, 0.0000157800000000, -0.0214947500000000 ] - [ 0.0004054000000000, 0.0004054000000000, -0.0223841400000000 ] - [ 0.0008627300000000, 0.0008627300000000, -0.0223880600000000 ] - [ 0.0000000000000000, 0.0000412400000000, -0.0214951600000000 ] - [ -0.0008627300000000, 0.0008627300000000, -0.0223880600000000 ] - [ 0.0000412400000000, 0.0000000000000000, -0.0214951600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0214805300000000 ] - [ -0.0000412400000000, 0.0000000000000000, -0.0214951600000000 ] - [ 0.0008627300000000, -0.0008627300000000, -0.0223880600000000 ] - [ 0.0000000000000000, -0.0000412400000000, -0.0214951600000000 ] - [ -0.0008627300000000, -0.0008627300000000, -0.0223880600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0169785200000000 ] - [ -0.0001938900000000, 0.0000000000000000, 0.0207674700000000 ] - [ 0.0001938900000000, 0.0000000000000000, 0.0207674700000000 ] - [ 0.0000000000000000, -0.0001938900000000, 0.0207674700000000 ] - [ -0.0001051200000000, -0.0001051200000000, 0.0210210700000000 ] - [ 0.0001051200000000, -0.0001051200000000, 0.0210210700000000 ] - [ 0.0000000000000000, 0.0001938900000000, 0.0207674700000000 ] - [ -0.0001051200000000, 0.0001051200000000, 0.0210210700000000 ] - [ 0.0001051200000000, 0.0001051200000000, 0.0210210700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0091982900000000 ] - [ 0.0002759300000000, 0.0000000000000000, 0.0222406600000000 ] - [ -0.0002759300000000, 0.0000000000000000, 0.0222406600000000 ] - [ 0.0000000000000000, 0.0002759300000000, 0.0222406600000000 ] - [ 0.0001127300000000, 0.0001127300000000, 0.0219396200000000 ] - [ -0.0001127300000000, 0.0001127300000000, 0.0219396200000000 ] - [ 0.0000000000000000, -0.0002759300000000, 0.0222406600000000 ] - [ 0.0001127300000000, -0.0001127300000000, 0.0219396200000000 ] - [ -0.0001127300000000, -0.0001127300000000, 0.0219396200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1433906700000000 ] - [ -0.0003146200000000, 0.0000000000000000, -0.0020901600000000 ] - [ 0.0003146200000000, 0.0000000000000000, -0.0020901600000000 ] - [ 0.0000000000000000, -0.0003146200000000, -0.0020901600000000 ] - [ -0.0000508200000000, -0.0000508200000000, -0.0010575100000000 ] - [ 0.0000508200000000, -0.0000508200000000, -0.0010575100000000 ] - [ 0.0000000000000000, 0.0003146200000000, -0.0020901600000000 ] - [ -0.0000508200000000, 0.0000508200000000, -0.0010575100000000 ] - [ 0.0000508200000000, 0.0000508200000000, -0.0010575100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056833000000000 ] - [ 0.0000405900000000, 0.0000000000000000, 0.0015066100000000 ] - [ -0.0000405900000000, 0.0000000000000000, 0.0015066100000000 ] - [ 0.0000000000000000, 0.0000405900000000, 0.0015066100000000 ] - [ 0.0000066400000000, 0.0000066400000000, 0.0009212200000000 ] - [ -0.0000066400000000, 0.0000066400000000, 0.0009212200000000 ] - [ 0.0000000000000000, -0.0000405900000000, 0.0015066100000000 ] - [ 0.0000066400000000, -0.0000066400000000, 0.0009212200000000 ] - [ -0.0000066400000000, -0.0000066400000000, 0.0009212200000000 ] - [ 0.0012727600000000, 0.0012727600000000, 0.0007217900000000 ] - [ 0.0000000000000000, 0.0000322700000000, -0.0001457300000000 ] - [ -0.0012727600000000, 0.0012727600000000, 0.0007217900000000 ] - [ 0.0000322700000000, 0.0000000000000000, -0.0001457300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000700300000000 ] - [ -0.0000322700000000, 0.0000000000000000, -0.0001457300000000 ] - [ 0.0012727600000000, -0.0012727600000000, 0.0007217900000000 ] - [ 0.0000000000000000, -0.0000322700000000, -0.0001457300000000 ] - [ -0.0012727600000000, -0.0012727600000000, 0.0007217900000000 ] - [ -0.0010957100000000, -0.0010957100000000, 0.0026176800000000 ] - [ 0.0000000000000000, -0.0000540200000000, 0.0002109400000000 ] - [ 0.0010957100000000, -0.0010957100000000, 0.0026176800000000 ] - [ -0.0000540200000000, 0.0000000000000000, 0.0002109400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000914000000000 ] - [ 0.0000540200000000, 0.0000000000000000, 0.0002109400000000 ] - [ -0.0010957100000000, 0.0010957100000000, 0.0026176800000000 ] - [ 0.0000000000000000, 0.0000540200000000, 0.0002109400000000 ] - [ 0.0010957100000000, 0.0010957100000000, 0.0026176800000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0195900400000000, 0.0000000000000000, -0.0215918800000000 ] - [ -0.0005660900000000, 0.0000000000000000, -0.0217912100000000 ] - [ -0.0005619800000000, 0.0000000000000000, -0.0211804400000000 ] - [ 0.0003036300000000, -0.0000003000000000, -0.0214840400000000 ] - [ -0.0001507100000000, -0.0001236200000000, -0.0215316800000000 ] - [ -0.0001497900000000, 0.0001203700000000, -0.0214377900000000 ] - [ 0.0003036300000000, 0.0000003000000000, -0.0214840400000000 ] - [ -0.0001507100000000, 0.0001236200000000, -0.0215316800000000 ] - [ -0.0001497900000000, -0.0001203700000000, -0.0214377900000000 ] - [ 0.0002742700000000, 0.0000000000000000, -0.0214831500000000 ] - [ -0.0001412400000000, 0.0000000000000000, -0.0214379300000000 ] - [ -0.0001457300000000, 0.0000000000000000, -0.0215309700000000 ] - [ 0.0001782300000000, -0.0000015300000000, -0.0214811200000000 ] - [ -0.0000838500000000, -0.0000531600000000, -0.0214749300000000 ] - [ -0.0000859800000000, 0.0000476800000000, -0.0214903400000000 ] - [ 0.0001782300000000, 0.0000015300000000, -0.0214811200000000 ] - [ -0.0000838500000000, 0.0000531600000000, -0.0214749300000000 ] - [ -0.0000859800000000, -0.0000476800000000, -0.0214903400000000 ] - [ -0.0000148100000000, -0.0005787300000000, 0.0202288200000000 ] - [ -0.0003001800000000, -0.0000021000000000, 0.0214838100000000 ] - [ -0.0000303800000000, 0.0005859600000000, 0.0227411200000000 ] - [ 0.0000692100000000, 0.0000000000000000, 0.0214556100000000 ] - [ -0.0001334200000000, 0.0000000000000000, 0.0214812900000000 ] - [ 0.0000686400000000, 0.0000000000000000, 0.0215063000000000 ] - [ -0.0000148100000000, 0.0005787300000000, 0.0202288200000000 ] - [ -0.0003001800000000, 0.0000021000000000, 0.0214838100000000 ] - [ -0.0000303800000000, -0.0005859600000000, 0.0227411200000000 ] - [ 0.0000566000000000, -0.0000437300000000, 0.0225591300000000 ] - [ -0.0001391000000000, -0.0000036900000000, 0.0214822900000000 ] - [ 0.0000524900000000, 0.0000388300000000, 0.0204114200000000 ] - [ 0.0000451500000000, 0.0000000000000000, 0.0215391000000000 ] - [ -0.0000880400000000, 0.0000000000000000, 0.0214841300000000 ] - [ 0.0000434900000000, 0.0000000000000000, 0.0214297600000000 ] - [ 0.0000566000000000, 0.0000437300000000, 0.0225591300000000 ] - [ -0.0001391000000000, 0.0000036900000000, 0.0214822900000000 ] - [ 0.0000524900000000, -0.0000388300000000, 0.0204114200000000 ] - [ 0.0000566000000000, -0.0000437300000000, -0.0225591300000000 ] - [ -0.0001391000000000, -0.0000036900000000, -0.0214822900000000 ] - [ 0.0000524900000000, 0.0000388300000000, -0.0204114200000000 ] - [ 0.0000451500000000, 0.0000000000000000, -0.0215391000000000 ] - [ -0.0000880400000000, 0.0000000000000000, -0.0214841300000000 ] - [ 0.0000434900000000, 0.0000000000000000, -0.0214297600000000 ] - [ 0.0000566000000000, 0.0000437300000000, -0.0225591300000000 ] - [ -0.0001391000000000, 0.0000036900000000, -0.0214822900000000 ] - [ 0.0000524900000000, -0.0000388300000000, -0.0204114200000000 ] - [ -0.0000148100000000, -0.0005787300000000, -0.0202288200000000 ] - [ -0.0003001800000000, -0.0000021000000000, -0.0214838100000000 ] - [ -0.0000303800000000, 0.0005859600000000, -0.0227411200000000 ] - [ 0.0000692100000000, 0.0000000000000000, -0.0214556100000000 ] - [ -0.0001334200000000, 0.0000000000000000, -0.0214812900000000 ] - [ 0.0000686400000000, 0.0000000000000000, -0.0215063000000000 ] - [ -0.0000148100000000, 0.0005787300000000, -0.0202288200000000 ] - [ -0.0003001800000000, 0.0000021000000000, -0.0214838100000000 ] - [ -0.0000303800000000, -0.0005859600000000, -0.0227411200000000 ] - [ 0.0002742700000000, 0.0000000000000000, 0.0214831500000000 ] - [ -0.0001412400000000, 0.0000000000000000, 0.0214379300000000 ] - [ -0.0001457300000000, 0.0000000000000000, 0.0215309700000000 ] - [ 0.0001782300000000, -0.0000015300000000, 0.0214811200000000 ] - [ -0.0000838500000000, -0.0000531600000000, 0.0214749300000000 ] - [ -0.0000859800000000, 0.0000476800000000, 0.0214903400000000 ] - [ 0.0001782300000000, 0.0000015300000000, 0.0214811200000000 ] - [ -0.0000838500000000, 0.0000531600000000, 0.0214749300000000 ] - [ -0.0000859800000000, -0.0000476800000000, 0.0214903400000000 ] - [ 0.0195900400000000, 0.0000000000000000, 0.0215918800000000 ] - [ -0.0005660900000000, 0.0000000000000000, 0.0217912100000000 ] - [ -0.0005619800000000, 0.0000000000000000, 0.0211804400000000 ] - [ 0.0003036300000000, -0.0000003000000000, 0.0214840400000000 ] - [ -0.0001507100000000, -0.0001236200000000, 0.0215316800000000 ] - [ -0.0001497900000000, 0.0001203700000000, 0.0214377900000000 ] - [ 0.0003036300000000, 0.0000003000000000, 0.0214840400000000 ] - [ -0.0001507100000000, 0.0001236200000000, 0.0215316800000000 ] - [ -0.0001497900000000, -0.0001203700000000, 0.0214377900000000 ] - [ -0.0433921100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029366400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028839400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009073700000000, -0.0000042400000000, 0.0000000000000000 ] - [ 0.0003626600000000, 0.0003413800000000, 0.0000000000000000 ] - [ 0.0003658800000000, -0.0003392400000000, 0.0000000000000000 ] - [ -0.0009073700000000, 0.0000042400000000, 0.0000000000000000 ] - [ 0.0003626600000000, -0.0003413800000000, 0.0000000000000000 ] - [ 0.0003658800000000, 0.0003392400000000, 0.0000000000000000 ] - [ -0.0005029300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002547500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002461100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003061600000000, -0.0000018900000000, 0.0000000000000000 ] - [ 0.0001547400000000, 0.0000946700000000, 0.0000000000000000 ] - [ 0.0001524400000000, -0.0001015500000000, 0.0000000000000000 ] - [ -0.0003061600000000, 0.0000018900000000, 0.0000000000000000 ] - [ 0.0001547400000000, -0.0000946700000000, 0.0000000000000000 ] - [ 0.0001524400000000, 0.0001015500000000, 0.0000000000000000 ] - [ 0.0000869400000000, 0.0005652600000000, 0.0033031300000000 ] - [ 0.0004408300000000, -0.0000016600000000, 0.0000068400000000 ] - [ 0.0000928300000000, -0.0005682500000000, -0.0032967800000000 ] - [ -0.0001031700000000, 0.0000000000000000, 0.0001076300000000 ] - [ 0.0002016100000000, 0.0000000000000000, -0.0000005000000000 ] - [ -0.0001016000000000, 0.0000000000000000, -0.0001118700000000 ] - [ 0.0000869400000000, -0.0005652600000000, 0.0033031300000000 ] - [ 0.0004408300000000, 0.0000016600000000, 0.0000068400000000 ] - [ 0.0000928300000000, 0.0005682500000000, -0.0032967800000000 ] - [ 0.0000869400000000, 0.0005652600000000, -0.0033031300000000 ] - [ 0.0004408300000000, -0.0000016600000000, -0.0000068400000000 ] - [ 0.0000928300000000, -0.0005682500000000, 0.0032967800000000 ] - [ -0.0001031700000000, 0.0000000000000000, -0.0001076300000000 ] - [ 0.0002016100000000, 0.0000000000000000, 0.0000005000000000 ] - [ -0.0001016000000000, 0.0000000000000000, 0.0001118700000000 ] - [ 0.0000869400000000, -0.0005652600000000, -0.0033031300000000 ] - [ 0.0004408300000000, 0.0000016600000000, -0.0000068400000000 ] - [ 0.0000928300000000, 0.0005682500000000, 0.0032967800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1219265500000000 ] - [ -0.0006791900000000, 0.0000000000000000, -0.0194059500000000 ] - [ 0.0006791900000000, 0.0000000000000000, -0.0194059500000000 ] - [ 0.0000000000000000, -0.0006791900000000, -0.0194059500000000 ] - [ -0.0002403300000000, -0.0002403300000000, -0.0204224900000000 ] - [ 0.0002403300000000, -0.0002403300000000, -0.0204224900000000 ] - [ 0.0000000000000000, 0.0006791900000000, -0.0194059500000000 ] - [ -0.0002403300000000, 0.0002403300000000, -0.0204224900000000 ] - [ 0.0002403300000000, 0.0002403300000000, -0.0204224900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0270989400000000 ] - [ 0.0003257600000000, 0.0000000000000000, -0.0229546100000000 ] - [ -0.0003257600000000, 0.0000000000000000, -0.0229546100000000 ] - [ 0.0000000000000000, 0.0003257600000000, -0.0229546100000000 ] - [ 0.0001755300000000, 0.0001755300000000, -0.0223776500000000 ] - [ -0.0001755300000000, 0.0001755300000000, -0.0223776500000000 ] - [ 0.0000000000000000, -0.0003257600000000, -0.0229546100000000 ] - [ 0.0001755300000000, -0.0001755300000000, -0.0223776500000000 ] - [ -0.0001755300000000, -0.0001755300000000, -0.0223776500000000 ] - [ -0.0017496900000000, -0.0017496900000000, 0.0207721000000000 ] - [ 0.0000000000000000, -0.0000409400000000, 0.0216110500000000 ] - [ 0.0017496900000000, -0.0017496900000000, 0.0207721000000000 ] - [ -0.0000409400000000, 0.0000000000000000, 0.0216110500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0215396100000000 ] - [ 0.0000409400000000, 0.0000000000000000, 0.0216110500000000 ] - [ -0.0017496900000000, 0.0017496900000000, 0.0207721000000000 ] - [ 0.0000000000000000, 0.0000409400000000, 0.0216110500000000 ] - [ 0.0017496900000000, 0.0017496900000000, 0.0207721000000000 ] - [ 0.0004877400000000, 0.0004877400000000, 0.0188801400000000 ] - [ 0.0000000000000000, 0.0000267100000000, 0.0212619800000000 ] - [ -0.0004877400000000, 0.0004877400000000, 0.0188801400000000 ] - [ 0.0000267100000000, 0.0000000000000000, 0.0212619800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0213728900000000 ] - [ -0.0000267100000000, 0.0000000000000000, 0.0212619800000000 ] - [ 0.0004877400000000, -0.0004877400000000, 0.0188801400000000 ] - [ 0.0000000000000000, -0.0000267100000000, 0.0212619800000000 ] - [ -0.0004877400000000, -0.0004877400000000, 0.0188801400000000 ] - [ -0.0004891600000000, -0.0004891600000000, -0.0240503100000000 ] - [ 0.0000000000000000, -0.0000274300000000, -0.0216721000000000 ] - [ 0.0004891600000000, -0.0004891600000000, -0.0240503100000000 ] - [ -0.0000274300000000, 0.0000000000000000, -0.0216721000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0215604200000000 ] - [ 0.0000274300000000, 0.0000000000000000, -0.0216721000000000 ] - [ -0.0004891600000000, 0.0004891600000000, -0.0240503100000000 ] - [ 0.0000000000000000, 0.0000274300000000, -0.0216721000000000 ] - [ 0.0004891600000000, 0.0004891600000000, -0.0240503100000000 ] - [ 0.0017454900000000, 0.0017454900000000, -0.0221620800000000 ] - [ 0.0000000000000000, 0.0000403600000000, -0.0213230900000000 ] - [ -0.0017454900000000, 0.0017454900000000, -0.0221620800000000 ] - [ 0.0000403600000000, 0.0000000000000000, -0.0213230900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0213949300000000 ] - [ -0.0000403600000000, 0.0000000000000000, -0.0213230900000000 ] - [ 0.0017454900000000, -0.0017454900000000, -0.0221620800000000 ] - [ 0.0000000000000000, -0.0000403600000000, -0.0213230900000000 ] - [ -0.0017454900000000, -0.0017454900000000, -0.0221620800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0158163600000000 ] - [ -0.0003291300000000, 0.0000000000000000, 0.0199773900000000 ] - [ 0.0003291300000000, 0.0000000000000000, 0.0199773900000000 ] - [ 0.0000000000000000, -0.0003291300000000, 0.0199773900000000 ] - [ -0.0001776300000000, -0.0001776300000000, 0.0205537200000000 ] - [ 0.0001776300000000, -0.0001776300000000, 0.0205537200000000 ] - [ 0.0000000000000000, 0.0003291300000000, 0.0199773900000000 ] - [ -0.0001776300000000, 0.0001776300000000, 0.0205537200000000 ] - [ 0.0001776300000000, 0.0001776300000000, 0.0205537200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1573812500000000 ] - [ 0.0006754000000000, 0.0000000000000000, 0.0235256600000000 ] - [ -0.0006754000000000, 0.0000000000000000, 0.0235256600000000 ] - [ 0.0000000000000000, 0.0006754000000000, 0.0235256600000000 ] - [ 0.0002392400000000, 0.0002392400000000, 0.0225111300000000 ] - [ -0.0002392400000000, 0.0002392400000000, 0.0225111300000000 ] - [ 0.0000000000000000, -0.0006754000000000, 0.0235256600000000 ] - [ 0.0002392400000000, -0.0002392400000000, 0.0225111300000000 ] - [ -0.0002392400000000, -0.0002392400000000, 0.0225111300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2967412100000000 ] - [ -0.0000047400000000, 0.0000000000000000, -0.0053537700000000 ] - [ 0.0000047400000000, 0.0000000000000000, -0.0053537700000000 ] - [ 0.0000000000000000, -0.0000047400000000, -0.0053537700000000 ] - [ -0.0000007300000000, -0.0000007300000000, -0.0023413800000000 ] - [ 0.0000007300000000, -0.0000007300000000, -0.0023413800000000 ] - [ 0.0000000000000000, 0.0000047400000000, -0.0053537700000000 ] - [ -0.0000007300000000, 0.0000007300000000, -0.0023413800000000 ] - [ 0.0000007300000000, 0.0000007300000000, -0.0023413800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0098928600000000 ] - [ -0.0000021800000000, 0.0000000000000000, 0.0031505700000000 ] - [ 0.0000021800000000, 0.0000000000000000, 0.0031505700000000 ] - [ 0.0000000000000000, -0.0000021800000000, 0.0031505700000000 ] - [ -0.0000015700000000, -0.0000015700000000, 0.0018874000000000 ] - [ 0.0000015700000000, -0.0000015700000000, 0.0018874000000000 ] - [ 0.0000000000000000, 0.0000021800000000, 0.0031505700000000 ] - [ -0.0000015700000000, 0.0000015700000000, 0.0018874000000000 ] - [ 0.0000015700000000, 0.0000015700000000, 0.0018874000000000 ] - [ 0.0033023500000000, 0.0033023500000000, 0.0062098800000000 ] - [ 0.0000000000000000, 0.0001084600000000, 0.0001118500000000 ] - [ -0.0033023500000000, 0.0033023500000000, 0.0062098800000000 ] - [ 0.0001084600000000, 0.0000000000000000, 0.0001118500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000320600000000 ] - [ -0.0001084600000000, 0.0000000000000000, 0.0001118500000000 ] - [ 0.0033023500000000, -0.0033023500000000, 0.0062098800000000 ] - [ 0.0000000000000000, -0.0001084600000000, 0.0001118500000000 ] - [ -0.0033023500000000, -0.0033023500000000, 0.0062098800000000 ] - [ -0.0033030400000000, -0.0033030400000000, 0.0061947300000000 ] - [ 0.0000000000000000, -0.0001095500000000, 0.0001149100000000 ] - [ 0.0033030400000000, -0.0033030400000000, 0.0061947300000000 ] - [ -0.0001095500000000, 0.0000000000000000, 0.0001149100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000376200000000 ] - [ 0.0001095500000000, 0.0000000000000000, 0.0001149100000000 ] - [ -0.0033030400000000, 0.0033030400000000, 0.0061947300000000 ] - [ 0.0000000000000000, 0.0001095500000000, 0.0001149100000000 ] - [ 0.0033030400000000, 0.0033030400000000, 0.0061947300000000 ]