# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8bba5bcd-dceb-445a-990b-031b4ecec3ab/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 YOF / P4/nmm (129) / materials id 10219](https://mdr.nims.go.jp/datasets/015b5c54-eac6-4fce-a45e-ddba9a4dd91f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.809615660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.809615660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.419517960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: Y # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.711393590000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.288606410000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.262493671080720, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.262493671080720, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184518255568250 ] # c*unit_cell: lattice: - [ 3.809615660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.809615660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.419517960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.711393590000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.288606410000000 ] mass: 88.905850 reduced_to: 6supercell: lattice: - [ 11.428846979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.428846979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.839035920000001 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: Y # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.355696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.355696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.355696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.355696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.355696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.355696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.355696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.355696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.355696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.855696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.855696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.855696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.855696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.855696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.855696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.855696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.855696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.855696795000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.144303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.144303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.144303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.144303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.144303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.144303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.144303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.144303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.144303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.644303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.644303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.644303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.644303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.644303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.644303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.644303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.644303205000000 ] mass: 88.905850 reduced_to: 91 - symbol: Y # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.644303205000000 ] mass: 88.905850 reduced_to: 91born_effective_charge:- # 1 (O) - [ -2.649959500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.649959500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.629620900000000 ]- # 2 (O) - [ -2.649959500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.649959500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.629620900000000 ]- # 3 (F) - [ -1.254477630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.254477630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.636855900000000 ]- # 4 (F) - [ -1.254477630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.254477630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.636855900000000 ]- # 5 (Y) - [ 3.904437130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.904437130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.266476800000000 ]- # 6 (Y) - [ 3.904437130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.904437130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.266476800000000 ]dielectric_constant: - [ 3.610703190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.610703190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.124578370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1380886100000000, 0.0000000000000000, -0.0014836100000000 ] - [ 0.0093002300000000, 0.0000000000000000, -0.0036072800000000 ] - [ 0.0092630200000000, 0.0000000000000000, 0.0035652800000000 ] - [ -0.0044143100000000, -0.0000246100000000, -0.0000248700000000 ] - [ 0.0028019400000000, 0.0021456200000000, 0.0004608700000000 ] - [ 0.0028056200000000, -0.0021379600000000, -0.0004602900000000 ] - [ -0.0044143100000000, 0.0000246100000000, -0.0000248700000000 ] - [ 0.0028019400000000, -0.0021456200000000, 0.0004608700000000 ] - [ 0.0028056200000000, 0.0021379600000000, -0.0004602900000000 ] - [ -0.0011319800000000, 0.0000000000000000, 0.0000063100000000 ] - [ 0.0005121000000000, 0.0000000000000000, 0.0008063100000000 ] - [ 0.0005231600000000, 0.0000000000000000, -0.0007910700000000 ] - [ -0.0008215400000000, -0.0000005000000000, 0.0000032200000000 ] - [ 0.0004099600000000, 0.0003012700000000, 0.0003299100000000 ] - [ 0.0004158000000000, -0.0002968700000000, -0.0003242900000000 ] - [ -0.0008215400000000, 0.0000005000000000, 0.0000032200000000 ] - [ 0.0004099600000000, -0.0003012700000000, 0.0003299100000000 ] - [ 0.0004158000000000, 0.0002968700000000, -0.0003242900000000 ] - [ 0.0103625300000000, 0.0213663500000000, 0.0023857500000000 ] - [ 0.0103777600000000, -0.0216086700000000, -0.0024232400000000 ] - [ 0.0044265500000000, -0.0000083900000000, -0.0000041400000000 ] - [ 0.0103625300000000, -0.0213663500000000, 0.0023857500000000 ] - [ 0.0103777600000000, 0.0216086700000000, -0.0024232400000000 ] - [ 0.0044265500000000, 0.0000083900000000, -0.0000041400000000 ] - [ -0.0009931200000000, 0.0000000000000000, 0.0012425900000000 ] - [ -0.0010108800000000, 0.0000000000000000, -0.0012492200000000 ] - [ 0.0021615300000000, 0.0000000000000000, -0.0000027700000000 ] - [ -0.0006409700000000, 0.0001800900000000, -0.0001018800000000 ] - [ -0.0006498100000000, -0.0001787400000000, 0.0001148900000000 ] - [ 0.0012867800000000, -0.0000014700000000, 0.0000025600000000 ] - [ -0.0006409700000000, -0.0001800900000000, -0.0001018800000000 ] - [ -0.0006498100000000, 0.0001787400000000, 0.0001148900000000 ] - [ 0.0012867800000000, 0.0000014700000000, 0.0000025600000000 ] - [ -0.0003634400000000, 0.0000000000000000, 0.0001221100000000 ] - [ -0.0003686400000000, 0.0000000000000000, -0.0001172000000000 ] - [ 0.0007420400000000, 0.0000000000000000, -0.0000002000000000 ] - [ -0.0006413300000000, 0.0004000900000000, 0.0012012600000000 ] - [ -0.0006671100000000, -0.0003958400000000, -0.0011946800000000 ] - [ 0.0015837300000000, -0.0000004300000000, -0.0000010400000000 ] - [ -0.0006413300000000, -0.0004000900000000, 0.0012012600000000 ] - [ -0.0006671100000000, 0.0003958400000000, -0.0011946800000000 ] - [ 0.0015837300000000, 0.0000004300000000, -0.0000010400000000 ] - [ -0.0003049500000000, 0.0000000000000000, 0.0001256400000000 ] - [ -0.0003132500000000, 0.0000000000000000, -0.0001250800000000 ] - [ 0.0006312200000000, 0.0000000000000000, 0.0000001600000000 ] - [ -0.0006514400000000, 0.0021894200000000, -0.0026472600000000 ] - [ -0.0006655300000000, -0.0022147900000000, 0.0026581800000000 ] - [ 0.0012741800000000, -0.0000058700000000, 0.0000014500000000 ] - [ -0.0006514400000000, -0.0021894200000000, -0.0026472600000000 ] - [ -0.0006655300000000, 0.0022147900000000, 0.0026581800000000 ] - [ 0.0012741800000000, 0.0000058700000000, 0.0000014500000000 ] - [ -0.0002396200000000, 0.0000000000000000, -0.0009591800000000 ] - [ -0.0002419500000000, 0.0000000000000000, 0.0009612200000000 ] - [ 0.0005242100000000, 0.0000000000000000, 0.0000003800000000 ] - [ -0.0047057300000000, 0.0000000000000000, 0.0000684900000000 ] - [ 0.0005676800000000, 0.0000000000000000, -0.0012212500000000 ] - [ 0.0005748400000000, 0.0000000000000000, 0.0012154200000000 ] - [ -0.0004971800000000, -0.0000189100000000, 0.0000167700000000 ] - [ 0.0003190300000000, 0.0003752600000000, -0.0006257200000000 ] - [ 0.0003234200000000, -0.0003738500000000, 0.0006233300000000 ] - [ -0.0004971800000000, 0.0000189100000000, 0.0000167700000000 ] - [ 0.0003190300000000, -0.0003752600000000, -0.0006257200000000 ] - [ 0.0003234200000000, 0.0003738500000000, 0.0006233300000000 ] - [ -0.0063714600000000, 0.0000000000000000, -0.0000543500000000 ] - [ 0.0061420100000000, 0.0000000000000000, 0.0044887600000000 ] - [ 0.0060660300000000, 0.0000000000000000, -0.0044250700000000 ] - [ -0.0014238700000000, 0.0000007500000000, -0.0000015700000000 ] - [ 0.0007137300000000, 0.0002955300000000, 0.0002445600000000 ] - [ 0.0007154100000000, -0.0002919500000000, -0.0002448400000000 ] - [ -0.0014238700000000, -0.0000007500000000, -0.0000015700000000 ] - [ 0.0007137300000000, -0.0002955300000000, 0.0002445600000000 ] - [ 0.0007154100000000, 0.0002919500000000, -0.0002448400000000 ] - [ 0.0276682600000000, 0.0000000000000000, -0.0125076600000000 ] - [ 0.0296599000000000, 0.0000000000000000, 0.0139504700000000 ] - [ -0.0104792800000000, 0.0000000000000000, 0.0000025800000000 ] - [ 0.0020653300000000, 0.0057722300000000, 0.0019390100000000 ] - [ 0.0020951900000000, -0.0057858800000000, -0.0019395100000000 ] - [ -0.0035493100000000, -0.0000069100000000, -0.0000063100000000 ] - [ 0.0020653300000000, -0.0057722300000000, 0.0019390100000000 ] - [ 0.0020951900000000, 0.0057858800000000, -0.0019395100000000 ] - [ -0.0035493100000000, 0.0000069100000000, -0.0000063100000000 ] - [ 0.0012071900000000, 0.0000000000000000, -0.0014070500000000 ] - [ 0.0012503900000000, 0.0000000000000000, 0.0013576200000000 ] - [ -0.0024054500000000, 0.0000000000000000, -0.0000096100000000 ] - [ 0.0007032500000000, 0.0005941100000000, -0.0005951100000000 ] - [ 0.0007191000000000, -0.0005926500000000, 0.0005637600000000 ] - [ -0.0014239900000000, -0.0000028900000000, -0.0000078400000000 ] - [ 0.0007032500000000, -0.0005941100000000, -0.0005951100000000 ] - [ 0.0007191000000000, 0.0005926500000000, 0.0005637600000000 ] - [ -0.0014239900000000, 0.0000028900000000, -0.0000078400000000 ] - [ 0.0212798500000000, -0.0000362000000000, 0.0000362500000000 ] - [ -0.0067767600000000, 0.0025009400000000, 0.0033278000000000 ] - [ -0.0067933100000000, -0.0024852500000000, -0.0032943500000000 ] - [ 0.0212798500000000, 0.0000362000000000, 0.0000362500000000 ] - [ -0.0067767600000000, -0.0025009400000000, 0.0033278000000000 ] - [ -0.0067933100000000, 0.0024852500000000, -0.0032943500000000 ] - [ 0.0024282700000000, 0.0000000000000000, 0.0000094100000000 ] - [ -0.0011936300000000, 0.0000000000000000, 0.0007717800000000 ] - [ -0.0012055900000000, 0.0000000000000000, -0.0007522500000000 ] - [ 0.0035078400000000, -0.0000061300000000, 0.0000036400000000 ] - [ -0.0017304400000000, 0.0014381100000000, -0.0022278200000000 ] - [ -0.0017375600000000, -0.0014163300000000, 0.0022148500000000 ] - [ 0.0035078400000000, 0.0000061300000000, 0.0000036400000000 ] - [ -0.0017304400000000, -0.0014381100000000, -0.0022278200000000 ] - [ -0.0017375600000000, 0.0014163300000000, 0.0022148500000000 ] - [ 0.0014743900000000, 0.0000000000000000, 0.0000038700000000 ] - [ -0.0007383900000000, 0.0000000000000000, -0.0005625100000000 ] - [ -0.0007455200000000, 0.0000000000000000, 0.0005703700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1017843600000000 ] - [ 0.0035928500000000, 0.0000000000000000, -0.0049605600000000 ] - [ -0.0035928500000000, 0.0000000000000000, -0.0049605600000000 ] - [ 0.0000000000000000, -0.0035781600000000, -0.0049273000000000 ] - [ -0.0004657200000000, 0.0004560100000000, 0.0000204900000000 ] - [ 0.0004657200000000, 0.0004560100000000, 0.0000204900000000 ] - [ 0.0000000000000000, 0.0035781600000000, -0.0049273000000000 ] - [ -0.0004657200000000, -0.0004560100000000, 0.0000204900000000 ] - [ 0.0004657200000000, -0.0004560100000000, 0.0000204900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048669200000000 ] - [ -0.0007927100000000, 0.0000000000000000, 0.0011630600000000 ] - [ 0.0007927100000000, 0.0000000000000000, 0.0011630600000000 ] - [ 0.0000000000000000, 0.0008049100000000, 0.0011675800000000 ] - [ -0.0003253500000000, 0.0003293500000000, 0.0004270400000000 ] - [ 0.0003253500000000, 0.0003293500000000, 0.0004270400000000 ] - [ 0.0000000000000000, -0.0008049100000000, 0.0011675800000000 ] - [ -0.0003253500000000, -0.0003293500000000, 0.0004270400000000 ] - [ 0.0003253500000000, -0.0003293500000000, 0.0004270400000000 ] - [ 0.0024569600000000, -0.0023509000000000, -0.0096644900000000 ] - [ -0.0024569600000000, -0.0023509000000000, -0.0096644900000000 ] - [ 0.0000000000000000, -0.0012468300000000, -0.0003375200000000 ] - [ 0.0024569600000000, 0.0023509000000000, -0.0096644900000000 ] - [ -0.0024569600000000, 0.0023509000000000, -0.0096644900000000 ] - [ 0.0000000000000000, 0.0012468300000000, -0.0003375200000000 ] - [ 0.0012438600000000, 0.0000000000000000, -0.0003346600000000 ] - [ -0.0012438600000000, 0.0000000000000000, -0.0003346600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003684300000000 ] - [ -0.0001124600000000, 0.0001042700000000, 0.0017209400000000 ] - [ 0.0001124600000000, 0.0001042700000000, 0.0017209400000000 ] - [ 0.0000000000000000, -0.0001215400000000, 0.0004084800000000 ] - [ -0.0001124600000000, -0.0001042700000000, 0.0017209400000000 ] - [ 0.0001124600000000, -0.0001042700000000, 0.0017209400000000 ] - [ 0.0000000000000000, 0.0001215400000000, 0.0004084800000000 ] - [ 0.0001181300000000, 0.0000000000000000, 0.0004062200000000 ] - [ -0.0001181300000000, 0.0000000000000000, 0.0004062200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000243000000000 ] - [ 0.0022894200000000, 0.0009119400000000, 0.0008318800000000 ] - [ -0.0022894200000000, 0.0009119400000000, 0.0008318800000000 ] - [ 0.0000000000000000, -0.0000533200000000, -0.0002240900000000 ] - [ 0.0022894200000000, -0.0009119400000000, 0.0008318800000000 ] - [ -0.0022894200000000, -0.0009119400000000, 0.0008318800000000 ] - [ 0.0000000000000000, 0.0000533200000000, -0.0002240900000000 ] - [ 0.0005851300000000, 0.0000000000000000, 0.0001576000000000 ] - [ -0.0005851300000000, 0.0000000000000000, 0.0001576000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000844100000000 ] - [ -0.0009207600000000, -0.0022981700000000, 0.0008248500000000 ] - [ 0.0009207600000000, -0.0022981700000000, 0.0008248500000000 ] - [ 0.0000000000000000, -0.0005862400000000, 0.0001538100000000 ] - [ -0.0009207600000000, 0.0022981700000000, 0.0008248500000000 ] - [ 0.0009207600000000, 0.0022981700000000, 0.0008248500000000 ] - [ 0.0000000000000000, 0.0005862400000000, 0.0001538100000000 ] - [ 0.0000522800000000, 0.0000000000000000, -0.0002304100000000 ] - [ -0.0000522800000000, 0.0000000000000000, -0.0002304100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000804400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0209605600000000 ] - [ -0.0008152400000000, 0.0000000000000000, -0.0004088700000000 ] - [ 0.0008152400000000, 0.0000000000000000, -0.0004088700000000 ] - [ 0.0000000000000000, -0.0027718200000000, 0.0025539800000000 ] - [ -0.0003741900000000, 0.0000225500000000, -0.0000897500000000 ] - [ 0.0003741900000000, 0.0000225500000000, -0.0000897500000000 ] - [ 0.0000000000000000, 0.0027718200000000, 0.0025539800000000 ] - [ -0.0003741900000000, -0.0000225500000000, -0.0000897500000000 ] - [ 0.0003741900000000, -0.0000225500000000, -0.0000897500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0213913900000000 ] - [ 0.0027672400000000, 0.0000000000000000, 0.0025495700000000 ] - [ -0.0027672400000000, 0.0000000000000000, 0.0025495700000000 ] - [ 0.0000000000000000, 0.0008192300000000, -0.0004146500000000 ] - [ -0.0000217300000000, 0.0003756600000000, -0.0000943700000000 ] - [ 0.0000217300000000, 0.0003756600000000, -0.0000943700000000 ] - [ 0.0000000000000000, -0.0008192300000000, -0.0004146500000000 ] - [ -0.0000217300000000, -0.0003756600000000, -0.0000943700000000 ] - [ 0.0000217300000000, -0.0003756600000000, -0.0000943700000000 ] - [ -0.0096022600000000, 0.0000000000000000, 0.0274866800000000 ] - [ 0.0096022600000000, 0.0000000000000000, 0.0274866800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001894600000000 ] - [ -0.0012130000000000, -0.0020060400000000, 0.0016223600000000 ] - [ 0.0012130000000000, -0.0020060400000000, 0.0016223600000000 ] - [ 0.0000000000000000, -0.0008588100000000, 0.0002831400000000 ] - [ -0.0012130000000000, 0.0020060400000000, 0.0016223600000000 ] - [ 0.0012130000000000, 0.0020060400000000, 0.0016223600000000 ] - [ 0.0000000000000000, 0.0008588100000000, 0.0002831400000000 ] - [ -0.0039340000000000, 0.0000000000000000, -0.0054096500000000 ] - [ 0.0039340000000000, 0.0000000000000000, -0.0054096500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002970400000000 ] - [ -0.0010726300000000, 0.0004235200000000, -0.0019043800000000 ] - [ 0.0010726300000000, 0.0004235200000000, -0.0019043800000000 ] - [ 0.0000000000000000, -0.0002835500000000, -0.0002676900000000 ] - [ -0.0010726300000000, -0.0004235200000000, -0.0019043800000000 ] - [ 0.0010726300000000, -0.0004235200000000, -0.0019043800000000 ] - [ 0.0000000000000000, 0.0002835500000000, -0.0002676900000000 ] - [ 0.0000000000000000, 0.0087854900000000, 0.0271139200000000 ] - [ 0.0020251900000000, 0.0012244600000000, 0.0016209600000000 ] - [ -0.0020251900000000, 0.0012244600000000, 0.0016209600000000 ] - [ 0.0000000000000000, -0.0087854900000000, 0.0271139200000000 ] - [ 0.0020251900000000, -0.0012244600000000, 0.0016209600000000 ] - [ -0.0020251900000000, -0.0012244600000000, 0.0016209600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002044600000000 ] - [ 0.0008553600000000, 0.0000000000000000, 0.0002956900000000 ] - [ -0.0008553600000000, 0.0000000000000000, 0.0002956900000000 ] - [ 0.0000000000000000, 0.0039753100000000, -0.0054031600000000 ] - [ -0.0004335500000000, 0.0010792800000000, -0.0018768200000000 ] - [ 0.0004335500000000, 0.0010792800000000, -0.0018768200000000 ] - [ 0.0000000000000000, -0.0039753100000000, -0.0054031600000000 ] - [ -0.0004335500000000, -0.0010792800000000, -0.0018768200000000 ] - [ 0.0004335500000000, -0.0010792800000000, -0.0018768200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002676200000000 ] - [ 0.0002814700000000, 0.0000000000000000, -0.0002408100000000 ] - [ -0.0002814700000000, 0.0000000000000000, -0.0002408100000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006584800000000, 0.0022136100000000, 0.0023001800000000 ] - [ 0.0015833300000000, 0.0000057200000000, 0.0000002900000000 ] - [ -0.0006493400000000, -0.0021894100000000, -0.0022874800000000 ] - [ -0.0003100700000000, 0.0000000000000000, 0.0005871700000000 ] - [ 0.0006315800000000, 0.0000000000000000, 0.0000009100000000 ] - [ -0.0003085400000000, 0.0000000000000000, -0.0005841900000000 ] - [ -0.0006584800000000, -0.0022136100000000, 0.0023001800000000 ] - [ 0.0015833300000000, -0.0000057200000000, 0.0000002900000000 ] - [ -0.0006493400000000, 0.0021894100000000, -0.0022874800000000 ] - [ -0.0006694100000000, 0.0003957900000000, -0.0009163400000000 ] - [ 0.0012723100000000, 0.0000009500000000, -0.0000004800000000 ] - [ -0.0006454100000000, -0.0003994500000000, 0.0009167000000000 ] - [ -0.0002452000000000, 0.0000000000000000, 0.0000515500000000 ] - [ 0.0005233700000000, 0.0000000000000000, 0.0000004200000000 ] - [ -0.0002354200000000, 0.0000000000000000, -0.0000537800000000 ] - [ -0.0006694100000000, -0.0003957900000000, -0.0009163400000000 ] - [ 0.0012723100000000, -0.0000009500000000, -0.0000004800000000 ] - [ -0.0006454100000000, 0.0003994500000000, 0.0009167000000000 ] - [ -0.0063721800000000, 0.0000000000000000, -0.0000481800000000 ] - [ 0.0061323600000000, 0.0000000000000000, 0.0027852700000000 ] - [ 0.0060733200000000, 0.0000000000000000, -0.0027539100000000 ] - [ -0.0014251900000000, 0.0000001300000000, 0.0000008100000000 ] - [ 0.0007132800000000, 0.0003762500000000, -0.0000218900000000 ] - [ 0.0007140400000000, -0.0003724900000000, 0.0000221200000000 ] - [ -0.0014251900000000, -0.0000001300000000, 0.0000008100000000 ] - [ 0.0007132800000000, -0.0003762500000000, -0.0000218900000000 ] - [ 0.0007140400000000, 0.0003724900000000, 0.0000221200000000 ] - [ -0.0047051300000000, 0.0000000000000000, 0.0000629300000000 ] - [ 0.0005653000000000, 0.0000000000000000, -0.0008207500000000 ] - [ 0.0005734700000000, 0.0000000000000000, 0.0008131800000000 ] - [ -0.0004974600000000, -0.0000208800000000, 0.0000119100000000 ] - [ 0.0003166500000000, 0.0002942500000000, -0.0003764200000000 ] - [ 0.0003229500000000, -0.0002923600000000, 0.0003733200000000 ] - [ -0.0004974600000000, 0.0000208800000000, 0.0000119100000000 ] - [ 0.0003166500000000, -0.0002942500000000, -0.0003764200000000 ] - [ 0.0003229500000000, 0.0002923600000000, 0.0003733200000000 ] - [ -0.0415287300000000, 0.0000000000000000, -0.0004520800000000 ] - [ 0.0020705800000000, 0.0000000000000000, -0.0003526300000000 ] - [ 0.0020588500000000, 0.0000000000000000, 0.0003433500000000 ] - [ -0.0011488700000000, -0.0000031200000000, -0.0000045600000000 ] - [ 0.0007214300000000, 0.0005803400000000, 0.0000170000000000 ] - [ 0.0007200700000000, -0.0005773200000000, -0.0000194700000000 ] - [ -0.0011488700000000, 0.0000031200000000, -0.0000045600000000 ] - [ 0.0007214300000000, -0.0005803400000000, 0.0000170000000000 ] - [ 0.0007200700000000, 0.0005773200000000, -0.0000194700000000 ] - [ -0.0003001900000000, 0.0000000000000000, 0.0000043500000000 ] - [ 0.0000943600000000, 0.0000000000000000, 0.0004072900000000 ] - [ 0.0000984100000000, 0.0000000000000000, -0.0003997400000000 ] - [ -0.0002396100000000, -0.0000002500000000, 0.0000021200000000 ] - [ 0.0001170900000000, 0.0001121900000000, 0.0001530800000000 ] - [ 0.0001192800000000, -0.0001109000000000, -0.0001491200000000 ] - [ -0.0002396100000000, 0.0000002500000000, 0.0000021200000000 ] - [ 0.0001170900000000, -0.0001121900000000, 0.0001530800000000 ] - [ 0.0001192800000000, 0.0001109000000000, -0.0001491200000000 ] - [ 0.0062208000000000, 0.0093282800000000, -0.0001076200000000 ] - [ 0.0008172900000000, 0.0000018700000000, -0.0000020700000000 ] - [ 0.0061605000000000, -0.0091805900000000, 0.0001077800000000 ] - [ -0.0001990500000000, 0.0000000000000000, -0.0001909400000000 ] - [ 0.0004113900000000, 0.0000000000000000, -0.0000015600000000 ] - [ -0.0001956700000000, 0.0000000000000000, 0.0001857500000000 ] - [ 0.0062208000000000, -0.0093282800000000, -0.0001076200000000 ] - [ 0.0008172900000000, -0.0000018700000000, -0.0000020700000000 ] - [ 0.0061605000000000, 0.0091805900000000, 0.0001077800000000 ] - [ -0.0002107800000000, 0.0000356100000000, 0.0000946400000000 ] - [ 0.0004330400000000, 0.0000003500000000, 0.0000019600000000 ] - [ -0.0002077000000000, -0.0000368700000000, -0.0000879300000000 ] - [ -0.0001086800000000, 0.0000000000000000, -0.0000257200000000 ] - [ 0.0002194800000000, 0.0000000000000000, 0.0000011100000000 ] - [ -0.0001073600000000, 0.0000000000000000, 0.0000308100000000 ] - [ -0.0002107800000000, -0.0000356100000000, 0.0000946400000000 ] - [ 0.0004330400000000, -0.0000003500000000, 0.0000019600000000 ] - [ -0.0002077000000000, 0.0000368700000000, -0.0000879300000000 ] - [ 0.0026044000000000, 0.0000069000000000, -0.0000163300000000 ] - [ -0.0012162400000000, -0.0012739200000000, -0.0009410400000000 ] - [ -0.0012195000000000, 0.0012597500000000, 0.0009053900000000 ] - [ 0.0009384200000000, 0.0000000000000000, -0.0000158100000000 ] - [ -0.0004684700000000, 0.0000000000000000, -0.0002133500000000 ] - [ -0.0004707200000000, 0.0000000000000000, 0.0001848900000000 ] - [ 0.0026044000000000, -0.0000069000000000, -0.0000163300000000 ] - [ -0.0012162400000000, 0.0012739200000000, -0.0009410400000000 ] - [ -0.0012195000000000, -0.0012597500000000, 0.0009053900000000 ] - [ 0.0087893200000000, 0.0000482900000000, -0.0000256200000000 ] - [ -0.0027383800000000, -0.0009227100000000, 0.0021817100000000 ] - [ -0.0027408600000000, 0.0009141100000000, -0.0021828600000000 ] - [ 0.0008913000000000, 0.0000000000000000, -0.0000025800000000 ] - [ -0.0004452700000000, 0.0000000000000000, 0.0003566900000000 ] - [ -0.0004516300000000, 0.0000000000000000, -0.0003693400000000 ] - [ 0.0087893200000000, -0.0000482900000000, -0.0000256200000000 ] - [ -0.0027383800000000, 0.0009227100000000, 0.0021817100000000 ] - [ -0.0027408600000000, -0.0009141100000000, -0.0021828600000000 ] - [ 0.0029062100000000, 0.0000000000000000, -0.0047494400000000 ] - [ -0.0048144600000000, 0.0000000000000000, 0.0000152400000000 ] - [ 0.0024317900000000, 0.0000000000000000, 0.0051724000000000 ] - [ 0.0007402900000000, -0.0024741500000000, -0.0012270100000000 ] - [ -0.0014567200000000, -0.0000028700000000, 0.0000123100000000 ] - [ 0.0007319200000000, 0.0024657100000000, 0.0012524700000000 ] - [ 0.0007402900000000, 0.0024741500000000, -0.0012270100000000 ] - [ -0.0014567200000000, 0.0000028700000000, 0.0000123100000000 ] - [ 0.0007319200000000, -0.0024657100000000, 0.0012524700000000 ] - [ 0.0006172600000000, 0.0000000000000000, 0.0008008000000000 ] - [ -0.0013234200000000, 0.0000000000000000, 0.0000082200000000 ] - [ 0.0005775000000000, 0.0000000000000000, -0.0007916100000000 ] - [ 0.0004062800000000, -0.0004004000000000, 0.0001222300000000 ] - [ -0.0007837200000000, -0.0000012700000000, 0.0000084700000000 ] - [ 0.0003909600000000, 0.0004008100000000, -0.0001116300000000 ] - [ 0.0004062800000000, 0.0004004000000000, 0.0001222300000000 ] - [ -0.0007837200000000, 0.0000012700000000, 0.0000084700000000 ] - [ 0.0003909600000000, -0.0004008100000000, -0.0001116300000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012032300000000, 0.0026566900000000, 0.0008217000000000 ] - [ 0.0000000000000000, 0.0009621900000000, -0.0002290000000000 ] - [ -0.0012032300000000, 0.0026566900000000, 0.0008217000000000 ] - [ 0.0001269300000000, 0.0000000000000000, 0.0001539000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000820800000000 ] - [ -0.0001269300000000, 0.0000000000000000, 0.0001539000000000 ] - [ 0.0012032300000000, -0.0026566900000000, 0.0008217000000000 ] - [ 0.0000000000000000, -0.0009621900000000, -0.0002290000000000 ] - [ -0.0012032300000000, -0.0026566900000000, 0.0008217000000000 ] - [ -0.0026483200000000, -0.0011941400000000, 0.0008348100000000 ] - [ 0.0000000000000000, -0.0001252200000000, 0.0001579700000000 ] - [ 0.0026483200000000, -0.0011941400000000, 0.0008348100000000 ] - [ -0.0009579100000000, 0.0000000000000000, -0.0002254200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000834800000000 ] - [ 0.0009579100000000, 0.0000000000000000, -0.0002254200000000 ] - [ -0.0026483200000000, 0.0011941400000000, 0.0008348100000000 ] - [ 0.0000000000000000, 0.0001252200000000, 0.0001579700000000 ] - [ 0.0026483200000000, 0.0011941400000000, 0.0008348100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0213966200000000 ] - [ 0.0044698900000000, 0.0000000000000000, 0.0025598200000000 ] - [ -0.0044698900000000, 0.0000000000000000, 0.0025598200000000 ] - [ 0.0000000000000000, 0.0012220700000000, -0.0004177800000000 ] - [ 0.0002449500000000, 0.0006258000000000, -0.0000935900000000 ] - [ -0.0002449500000000, 0.0006258000000000, -0.0000935900000000 ] - [ 0.0000000000000000, -0.0012220700000000, -0.0004177800000000 ] - [ 0.0002449500000000, -0.0006258000000000, -0.0000935900000000 ] - [ -0.0002449500000000, -0.0006258000000000, -0.0000935900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0209551300000000 ] - [ -0.0012145800000000, 0.0000000000000000, -0.0004064000000000 ] - [ 0.0012145800000000, 0.0000000000000000, -0.0004064000000000 ] - [ 0.0000000000000000, -0.0044431400000000, 0.0025445000000000 ] - [ -0.0006242200000000, -0.0002450600000000, -0.0000901200000000 ] - [ 0.0006242200000000, -0.0002450600000000, -0.0000901200000000 ] - [ 0.0000000000000000, 0.0044431400000000, 0.0025445000000000 ] - [ -0.0006242200000000, 0.0002450600000000, -0.0000901200000000 ] - [ 0.0006242200000000, 0.0002450600000000, -0.0000901200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0604587400000000 ] - [ 0.0003441200000000, 0.0000000000000000, -0.0014235100000000 ] - [ -0.0003441200000000, 0.0000000000000000, -0.0014235100000000 ] - [ 0.0000000000000000, -0.0003521900000000, -0.0014204800000000 ] - [ -0.0000207500000000, 0.0000156700000000, -0.0005267100000000 ] - [ 0.0000207500000000, 0.0000156700000000, -0.0005267100000000 ] - [ 0.0000000000000000, 0.0003521900000000, -0.0014204800000000 ] - [ -0.0000207500000000, -0.0000156700000000, -0.0005267100000000 ] - [ 0.0000207500000000, -0.0000156700000000, -0.0005267100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040573500000000 ] - [ -0.0004011000000000, 0.0000000000000000, 0.0012062100000000 ] - [ 0.0004011000000000, 0.0000000000000000, 0.0012062100000000 ] - [ 0.0000000000000000, 0.0004055900000000, 0.0012070500000000 ] - [ -0.0001503500000000, 0.0001516100000000, 0.0006231500000000 ] - [ 0.0001503500000000, 0.0001516100000000, 0.0006231500000000 ] - [ 0.0000000000000000, -0.0004055900000000, 0.0012070500000000 ] - [ -0.0001503500000000, -0.0001516100000000, 0.0006231500000000 ] - [ 0.0001503500000000, -0.0001516100000000, 0.0006231500000000 ] - [ -0.0001420800000000, 0.0000730900000000, -0.0033294100000000 ] - [ 0.0000000000000000, 0.0001879000000000, -0.0006820800000000 ] - [ 0.0001420800000000, 0.0000730900000000, -0.0033294100000000 ] - [ -0.0001883500000000, 0.0000000000000000, -0.0006823200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004550300000000 ] - [ 0.0001883500000000, 0.0000000000000000, -0.0006823200000000 ] - [ -0.0001420800000000, -0.0000730900000000, -0.0033294100000000 ] - [ 0.0000000000000000, -0.0001879000000000, -0.0006820800000000 ] - [ 0.0001420800000000, -0.0000730900000000, -0.0033294100000000 ] - [ 0.0000930300000000, -0.0000890700000000, 0.0013767900000000 ] - [ 0.0000000000000000, 0.0000288300000000, 0.0006772700000000 ] - [ -0.0000930300000000, -0.0000890700000000, 0.0013767900000000 ] - [ -0.0000277900000000, 0.0000000000000000, 0.0006767600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003643300000000 ] - [ 0.0000277900000000, 0.0000000000000000, 0.0006767600000000 ] - [ 0.0000930300000000, 0.0000890700000000, 0.0013767900000000 ] - [ 0.0000000000000000, -0.0000288300000000, 0.0006772700000000 ] - [ -0.0000930300000000, 0.0000890700000000, 0.0013767900000000 ] - [ 0.0000000000000000, -0.0045202200000000, -0.0039304500000000 ] - [ -0.0005851100000000, -0.0013086800000000, -0.0018980700000000 ] - [ 0.0005851100000000, -0.0013086800000000, -0.0018980700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013047600000000 ] - [ 0.0000211100000000, 0.0000000000000000, -0.0009103700000000 ] - [ -0.0000211100000000, 0.0000000000000000, -0.0009103700000000 ] - [ 0.0000000000000000, 0.0045202200000000, -0.0039304500000000 ] - [ -0.0005851100000000, 0.0013086800000000, -0.0018980700000000 ] - [ 0.0005851100000000, 0.0013086800000000, -0.0018980700000000 ] - [ 0.0000000000000000, 0.0060035000000000, 0.0057815700000000 ] - [ 0.0013588400000000, 0.0001777600000000, 0.0016403000000000 ] - [ -0.0013588400000000, 0.0001777600000000, 0.0016403000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021216500000000 ] - [ 0.0005220900000000, 0.0000000000000000, 0.0009147500000000 ] - [ -0.0005220900000000, 0.0000000000000000, 0.0009147500000000 ] - [ 0.0000000000000000, -0.0060035000000000, 0.0057815700000000 ] - [ 0.0013588400000000, -0.0001777600000000, 0.0016403000000000 ] - [ -0.0013588400000000, -0.0001777600000000, 0.0016403000000000 ] - [ -0.0056457900000000, 0.0000000000000000, 0.0061270500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021573800000000 ] - [ 0.0056457900000000, 0.0000000000000000, 0.0061270500000000 ] - [ -0.0001774500000000, -0.0013468900000000, 0.0016840000000000 ] - [ 0.0000000000000000, -0.0005211800000000, 0.0009419700000000 ] - [ 0.0001774500000000, -0.0013468900000000, 0.0016840000000000 ] - [ -0.0001774500000000, 0.0013468900000000, 0.0016840000000000 ] - [ 0.0000000000000000, 0.0005211800000000, 0.0009419700000000 ] - [ 0.0001774500000000, 0.0013468900000000, 0.0016840000000000 ] - [ 0.0044699600000000, 0.0000000000000000, -0.0039135700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012873100000000 ] - [ -0.0044699600000000, 0.0000000000000000, -0.0039135700000000 ] - [ 0.0013006800000000, 0.0005798400000000, -0.0018794400000000 ] - [ 0.0000000000000000, -0.0000209400000000, -0.0008903500000000 ] - [ -0.0013006800000000, 0.0005798400000000, -0.0018794400000000 ] - [ 0.0013006800000000, -0.0005798400000000, -0.0018794400000000 ] - [ 0.0000000000000000, 0.0000209400000000, -0.0008903500000000 ] - [ -0.0013006800000000, -0.0005798400000000, -0.0018794400000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0296844500000000, 0.0000000000000000, -0.0098502800000000 ] - [ -0.0104720700000000, 0.0000000000000000, 0.0000147300000000 ] - [ 0.0276402700000000, 0.0000000000000000, 0.0085542100000000 ] - [ 0.0020961900000000, -0.0024926300000000, -0.0012236000000000 ] - [ -0.0035474700000000, -0.0000070700000000, -0.0000016500000000 ] - [ 0.0020625200000000, 0.0024890700000000, 0.0012148500000000 ] - [ 0.0020961900000000, 0.0024926300000000, -0.0012236000000000 ] - [ -0.0035474700000000, 0.0000070700000000, -0.0000016500000000 ] - [ 0.0020625200000000, -0.0024890700000000, 0.0012148500000000 ] - [ 0.0012348900000000, 0.0000000000000000, -0.0039551300000000 ] - [ -0.0024092700000000, 0.0000000000000000, -0.0000018100000000 ] - [ 0.0012263500000000, 0.0000000000000000, 0.0039538400000000 ] - [ 0.0007160700000000, -0.0014282300000000, -0.0010744200000000 ] - [ -0.0014267500000000, -0.0000011600000000, -0.0000012400000000 ] - [ 0.0007093300000000, 0.0014273000000000, 0.0010777100000000 ] - [ 0.0007160700000000, 0.0014282300000000, -0.0010744200000000 ] - [ -0.0014267500000000, 0.0000011600000000, -0.0000012400000000 ] - [ 0.0007093300000000, -0.0014273000000000, 0.0010777100000000 ] - [ 0.0212863400000000, 0.0000923100000000, 0.0000262600000000 ] - [ -0.0067964300000000, 0.0058006000000000, 0.0020275000000000 ] - [ -0.0067791700000000, -0.0057641500000000, -0.0020026200000000 ] - [ 0.0212863400000000, -0.0000923100000000, 0.0000262600000000 ] - [ -0.0067964300000000, -0.0058006000000000, 0.0020275000000000 ] - [ -0.0067791700000000, 0.0057641500000000, -0.0020026200000000 ] - [ 0.0024278500000000, 0.0000000000000000, -0.0000107800000000 ] - [ -0.0011935700000000, 0.0000000000000000, 0.0008587900000000 ] - [ -0.0012039700000000, 0.0000000000000000, -0.0008547300000000 ] - [ 0.0035109300000000, -0.0000003800000000, 0.0000094100000000 ] - [ -0.0017292800000000, 0.0005958000000000, -0.0004282100000000 ] - [ -0.0017407000000000, -0.0005940100000000, 0.0004289500000000 ] - [ 0.0035109300000000, 0.0000003800000000, 0.0000094100000000 ] - [ -0.0017292800000000, -0.0005958000000000, -0.0004282100000000 ] - [ -0.0017407000000000, 0.0005940100000000, 0.0004289500000000 ] - [ 0.0014737600000000, 0.0000000000000000, 0.0000007800000000 ] - [ -0.0007388900000000, 0.0000000000000000, 0.0002830500000000 ] - [ -0.0007441800000000, 0.0000000000000000, -0.0002813500000000 ] - [ 0.0026045600000000, -0.0000000700000000, -0.0000043000000000 ] - [ -0.0012140700000000, 0.0004017200000000, 0.0005844400000000 ] - [ -0.0012213000000000, -0.0004003300000000, -0.0005806500000000 ] - [ 0.0026045600000000, 0.0000000700000000, -0.0000043000000000 ] - [ -0.0012140700000000, -0.0004017200000000, 0.0005844400000000 ] - [ -0.0012213000000000, 0.0004003300000000, -0.0005806500000000 ] - [ 0.0009379200000000, 0.0000000000000000, -0.0000001800000000 ] - [ -0.0004679200000000, 0.0000000000000000, -0.0000209600000000 ] - [ -0.0004708400000000, 0.0000000000000000, 0.0000219000000000 ] - [ 0.0087904100000000, -0.0000022400000000, 0.0000025400000000 ] - [ -0.0027418400000000, 0.0024757500000000, -0.0013599100000000 ] - [ -0.0027383600000000, -0.0024642800000000, 0.0013466400000000 ] - [ 0.0087904100000000, 0.0000022400000000, 0.0000025400000000 ] - [ -0.0027418400000000, -0.0024757500000000, -0.0013599100000000 ] - [ -0.0027383600000000, 0.0024642800000000, 0.0013466400000000 ] - [ 0.0008910800000000, 0.0000000000000000, 0.0000046500000000 ] - [ -0.0004459200000000, 0.0000000000000000, -0.0005234500000000 ] - [ -0.0004505200000000, 0.0000000000000000, 0.0005199500000000 ] - [ 0.0005979300000000, 0.0000000000000000, 0.0045041500000000 ] - [ -0.0013231100000000, 0.0000000000000000, 0.0000043000000000 ] - [ 0.0006005000000000, 0.0000000000000000, -0.0044859900000000 ] - [ 0.0004023000000000, -0.0012691500000000, 0.0013057300000000 ] - [ -0.0007836400000000, -0.0000014200000000, 0.0000025200000000 ] - [ 0.0003982200000000, 0.0012647800000000, -0.0013025200000000 ] - [ 0.0004023000000000, 0.0012691500000000, 0.0013057300000000 ] - [ -0.0007836400000000, 0.0000014200000000, 0.0000025200000000 ] - [ 0.0003982200000000, -0.0012647800000000, -0.0013025200000000 ] - [ 0.0029538500000000, 0.0000000000000000, -0.0056662200000000 ] - [ -0.0048143100000000, 0.0000000000000000, -0.0000079300000000 ] - [ 0.0023892300000000, 0.0000000000000000, 0.0059812700000000 ] - [ 0.0007466700000000, -0.0009164500000000, -0.0001775800000000 ] - [ -0.0014555900000000, -0.0000018700000000, -0.0000011100000000 ] - [ 0.0007282900000000, 0.0009211700000000, 0.0001767600000000 ] - [ 0.0007466700000000, 0.0009164500000000, -0.0001775800000000 ] - [ -0.0014555900000000, 0.0000018700000000, -0.0000011100000000 ] - [ 0.0007282900000000, -0.0009211700000000, 0.0001767600000000 ] - [ -0.1433336200000000, 0.0000000000000000, 0.0010633200000000 ] - [ 0.0319870500000000, 0.0000000000000000, 0.0004076600000000 ] - [ 0.0317276800000000, 0.0000000000000000, -0.0004391100000000 ] - [ -0.0060223100000000, -0.0000485600000000, -0.0000072700000000 ] - [ 0.0026269500000000, 0.0040481400000000, 0.0002438800000000 ] - [ 0.0026438900000000, -0.0040211400000000, -0.0002695000000000 ] - [ -0.0060223100000000, 0.0000485600000000, -0.0000072700000000 ] - [ 0.0026269500000000, -0.0040481400000000, 0.0002438800000000 ] - [ 0.0026438900000000, 0.0040211400000000, -0.0002695000000000 ] - [ -0.0068858700000000, 0.0000000000000000, -0.0000222100000000 ] - [ 0.0034176200000000, 0.0000000000000000, -0.0009274600000000 ] - [ 0.0034236300000000, 0.0000000000000000, 0.0008865300000000 ] - [ -0.0028462800000000, -0.0000029900000000, -0.0000186400000000 ] - [ 0.0014233400000000, 0.0008715500000000, -0.0004343700000000 ] - [ 0.0014306900000000, -0.0008689500000000, 0.0003964400000000 ] - [ -0.0028462800000000, 0.0000029900000000, -0.0000186400000000 ] - [ 0.0014233400000000, -0.0008715500000000, -0.0004343700000000 ] - [ 0.0014306900000000, 0.0008689500000000, 0.0003964400000000 ] - [ -0.0021742700000000, -0.0200851500000000, -0.0125119200000000 ] - [ 0.0082981700000000, -0.0000081700000000, 0.0000053400000000 ] - [ -0.0021074400000000, 0.0199506300000000, 0.0124422400000000 ] - [ -0.0021742700000000, 0.0200851500000000, -0.0125119200000000 ] - [ 0.0082981700000000, 0.0000081700000000, 0.0000053400000000 ] - [ -0.0021074400000000, -0.0199506300000000, 0.0124422400000000 ] - [ -0.0011846900000000, 0.0000000000000000, -0.0004406300000000 ] - [ 0.0023925500000000, 0.0000000000000000, 0.0000137900000000 ] - [ -0.0011672600000000, 0.0000000000000000, 0.0004774600000000 ] - [ -0.0021318300000000, -0.0088354300000000, 0.0089671900000000 ] - [ 0.0051915200000000, -0.0000038300000000, 0.0000259000000000 ] - [ -0.0020658500000000, 0.0088127700000000, -0.0089382500000000 ] - [ -0.0021318300000000, 0.0088354300000000, 0.0089671900000000 ] - [ 0.0051915200000000, 0.0000038300000000, 0.0000259000000000 ] - [ -0.0020658500000000, -0.0088127700000000, -0.0089382500000000 ] - [ -0.0009233800000000, 0.0000000000000000, 0.0004703500000000 ] - [ 0.0018462600000000, 0.0000000000000000, 0.0000189800000000 ] - [ -0.0009110000000000, 0.0000000000000000, -0.0004445600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0127627000000000, 0.0000000000000000, 0.0270370700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001965100000000 ] - [ 0.0127627000000000, 0.0000000000000000, 0.0270370700000000 ] - [ 0.0019496600000000, 0.0033186700000000, 0.0016270200000000 ] - [ 0.0000000000000000, 0.0007631200000000, 0.0002896200000000 ] - [ -0.0019496600000000, 0.0033186700000000, 0.0016270200000000 ] - [ 0.0019496600000000, -0.0033186700000000, 0.0016270200000000 ] - [ 0.0000000000000000, -0.0007631200000000, 0.0002896200000000 ] - [ -0.0019496600000000, -0.0033186700000000, 0.0016270200000000 ] - [ -0.0013903000000000, 0.0000000000000000, -0.0054234300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002808100000000 ] - [ 0.0013903000000000, 0.0000000000000000, -0.0054234300000000 ] - [ -0.0005819500000000, -0.0022275500000000, -0.0018963000000000 ] - [ 0.0000000000000000, -0.0005680700000000, -0.0002545700000000 ] - [ 0.0005819500000000, -0.0022275500000000, -0.0018963000000000 ] - [ -0.0005819500000000, 0.0022275500000000, -0.0018963000000000 ] - [ 0.0000000000000000, 0.0005680700000000, -0.0002545700000000 ] - [ 0.0005819500000000, 0.0022275500000000, -0.0018963000000000 ] - [ 0.0000000000000000, 0.0127627000000000, 0.0270370700000000 ] - [ 0.0033186700000000, -0.0019496600000000, 0.0016270200000000 ] - [ -0.0033186700000000, -0.0019496600000000, 0.0016270200000000 ] - [ 0.0000000000000000, -0.0127627000000000, 0.0270370700000000 ] - [ 0.0033186700000000, 0.0019496600000000, 0.0016270200000000 ] - [ -0.0033186700000000, 0.0019496600000000, 0.0016270200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001965100000000 ] - [ 0.0007631200000000, 0.0000000000000000, 0.0002896200000000 ] - [ -0.0007631200000000, 0.0000000000000000, 0.0002896200000000 ] - [ 0.0000000000000000, 0.0013903000000000, -0.0054234300000000 ] - [ -0.0022275500000000, 0.0005819500000000, -0.0018963000000000 ] - [ 0.0022275500000000, 0.0005819500000000, -0.0018963000000000 ] - [ 0.0000000000000000, -0.0013903000000000, -0.0054234300000000 ] - [ -0.0022275500000000, -0.0005819500000000, -0.0018963000000000 ] - [ 0.0022275500000000, -0.0005819500000000, -0.0018963000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002808100000000 ] - [ -0.0005680700000000, 0.0000000000000000, -0.0002545700000000 ] - [ 0.0005680700000000, 0.0000000000000000, -0.0002545700000000 ] - [ 0.0000000000000000, -0.0007890900000000, -0.0039337900000000 ] - [ 0.0009252100000000, -0.0001166700000000, -0.0018974400000000 ] - [ -0.0009252100000000, -0.0001166700000000, -0.0018974400000000 ] - [ 0.0000000000000000, 0.0007890900000000, -0.0039337900000000 ] - [ 0.0009252100000000, 0.0001166700000000, -0.0018974400000000 ] - [ -0.0009252100000000, 0.0001166700000000, -0.0018974400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013022400000000 ] - [ 0.0001991400000000, 0.0000000000000000, -0.0009047200000000 ] - [ -0.0001991400000000, 0.0000000000000000, -0.0009047200000000 ] - [ 0.0000000000000000, 0.0048565600000000, 0.0060625400000000 ] - [ -0.0021878800000000, 0.0012428300000000, 0.0016695500000000 ] - [ 0.0021878800000000, 0.0012428300000000, 0.0016695500000000 ] - [ 0.0000000000000000, -0.0048565600000000, 0.0060625400000000 ] - [ -0.0021878800000000, -0.0012428300000000, 0.0016695500000000 ] - [ 0.0021878800000000, -0.0012428300000000, 0.0016695500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021476200000000 ] - [ -0.0003642000000000, 0.0000000000000000, 0.0009326700000000 ] - [ 0.0003642000000000, 0.0000000000000000, 0.0009326700000000 ] - [ 0.0007890900000000, 0.0000000000000000, -0.0039337900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013022400000000 ] - [ -0.0007890900000000, 0.0000000000000000, -0.0039337900000000 ] - [ 0.0001166700000000, 0.0009252100000000, -0.0018974400000000 ] - [ 0.0000000000000000, 0.0001991400000000, -0.0009047200000000 ] - [ -0.0001166700000000, 0.0009252100000000, -0.0018974400000000 ] - [ 0.0001166700000000, -0.0009252100000000, -0.0018974400000000 ] - [ 0.0000000000000000, -0.0001991400000000, -0.0009047200000000 ] - [ -0.0001166700000000, -0.0009252100000000, -0.0018974400000000 ] - [ -0.0048565600000000, 0.0000000000000000, 0.0060625400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021476200000000 ] - [ 0.0048565600000000, 0.0000000000000000, 0.0060625400000000 ] - [ -0.0012428300000000, -0.0021878800000000, 0.0016695500000000 ] - [ 0.0000000000000000, -0.0003642000000000, 0.0009326700000000 ] - [ 0.0012428300000000, -0.0021878800000000, 0.0016695500000000 ] - [ -0.0012428300000000, 0.0021878800000000, 0.0016695500000000 ] - [ 0.0000000000000000, 0.0003642000000000, 0.0009326700000000 ] - [ 0.0012428300000000, 0.0021878800000000, 0.0016695500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1538323000000000 ] - [ -0.0004472100000000, 0.0000000000000000, -0.0132291500000000 ] - [ 0.0004472100000000, 0.0000000000000000, -0.0132291500000000 ] - [ 0.0000000000000000, -0.0004472100000000, -0.0132291500000000 ] - [ -0.0002598500000000, -0.0002598500000000, -0.0039948100000000 ] - [ 0.0002598500000000, -0.0002598500000000, -0.0039948100000000 ] - [ 0.0000000000000000, 0.0004472100000000, -0.0132291500000000 ] - [ -0.0002598500000000, 0.0002598500000000, -0.0039948100000000 ] - [ 0.0002598500000000, 0.0002598500000000, -0.0039948100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0099622100000000 ] - [ 0.0009161700000000, 0.0000000000000000, 0.0047353200000000 ] - [ -0.0009161700000000, 0.0000000000000000, 0.0047353200000000 ] - [ 0.0000000000000000, 0.0009161700000000, 0.0047353200000000 ] - [ 0.0004177000000000, 0.0004177000000000, 0.0028132600000000 ] - [ -0.0004177000000000, 0.0004177000000000, 0.0028132600000000 ] - [ 0.0000000000000000, -0.0009161700000000, 0.0047353200000000 ] - [ 0.0004177000000000, -0.0004177000000000, 0.0028132600000000 ] - [ -0.0004177000000000, -0.0004177000000000, 0.0028132600000000 ] - [ -0.0124341300000000, 0.0124341300000000, 0.0104473200000000 ] - [ 0.0000000000000000, 0.0004622000000000, 0.0018173800000000 ] - [ 0.0124341300000000, 0.0124341300000000, 0.0104473200000000 ] - [ -0.0124341300000000, -0.0124341300000000, 0.0104473200000000 ] - [ 0.0000000000000000, -0.0004622000000000, 0.0018173800000000 ] - [ 0.0124341300000000, -0.0124341300000000, 0.0104473200000000 ] - [ -0.0004622000000000, 0.0000000000000000, 0.0018173800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012166500000000 ] - [ 0.0004622000000000, 0.0000000000000000, 0.0018173800000000 ] - [ 0.0089943500000000, -0.0089943500000000, 0.0108162200000000 ] - [ 0.0000000000000000, -0.0004596700000000, -0.0007091300000000 ] - [ -0.0089943500000000, -0.0089943500000000, 0.0108162200000000 ] - [ 0.0089943500000000, 0.0089943500000000, 0.0108162200000000 ] - [ 0.0000000000000000, 0.0004596700000000, -0.0007091300000000 ] - [ -0.0089943500000000, 0.0089943500000000, 0.0108162200000000 ] - [ 0.0004596700000000, 0.0000000000000000, -0.0007091300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008985700000000 ] - [ -0.0004596700000000, 0.0000000000000000, -0.0007091300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0136780500000000, 0.0000000000000000, -0.0275632100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001969000000000 ] - [ -0.0136780500000000, 0.0000000000000000, -0.0275632100000000 ] - [ -0.0019317800000000, -0.0033006500000000, -0.0016166600000000 ] - [ 0.0000000000000000, -0.0007576400000000, -0.0002892800000000 ] - [ 0.0019317800000000, -0.0033006500000000, -0.0016166600000000 ] - [ -0.0019317800000000, 0.0033006500000000, -0.0016166600000000 ] - [ 0.0000000000000000, 0.0007576400000000, -0.0002892800000000 ] - [ 0.0019317800000000, 0.0033006500000000, -0.0016166600000000 ] - [ 0.0013689300000000, 0.0000000000000000, 0.0053890000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002828600000000 ] - [ -0.0013689300000000, 0.0000000000000000, 0.0053890000000000 ] - [ 0.0005757200000000, 0.0022100300000000, 0.0018853600000000 ] - [ 0.0000000000000000, 0.0005630700000000, 0.0002539400000000 ] - [ -0.0005757200000000, 0.0022100300000000, 0.0018853600000000 ] - [ 0.0005757200000000, -0.0022100300000000, 0.0018853600000000 ] - [ 0.0000000000000000, -0.0005630700000000, 0.0002539400000000 ] - [ -0.0005757200000000, -0.0022100300000000, 0.0018853600000000 ] - [ 0.0000000000000000, -0.0136780500000000, -0.0275632100000000 ] - [ -0.0033006500000000, 0.0019317800000000, -0.0016166600000000 ] - [ 0.0033006500000000, 0.0019317800000000, -0.0016166600000000 ] - [ 0.0000000000000000, 0.0136780500000000, -0.0275632100000000 ] - [ -0.0033006500000000, -0.0019317800000000, -0.0016166600000000 ] - [ 0.0033006500000000, -0.0019317800000000, -0.0016166600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001969000000000 ] - [ -0.0007576400000000, 0.0000000000000000, -0.0002892800000000 ] - [ 0.0007576400000000, 0.0000000000000000, -0.0002892800000000 ] - [ 0.0000000000000000, -0.0013689300000000, 0.0053890000000000 ] - [ 0.0022100300000000, -0.0005757200000000, 0.0018853600000000 ] - [ -0.0022100300000000, -0.0005757200000000, 0.0018853600000000 ] - [ 0.0000000000000000, 0.0013689300000000, 0.0053890000000000 ] - [ 0.0022100300000000, 0.0005757200000000, 0.0018853600000000 ] - [ -0.0022100300000000, 0.0005757200000000, 0.0018853600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002828600000000 ] - [ 0.0005630700000000, 0.0000000000000000, 0.0002539400000000 ] - [ -0.0005630700000000, 0.0000000000000000, 0.0002539400000000 ] - [ 0.0000000000000000, 0.0008062300000000, 0.0039109700000000 ] - [ -0.0009218100000000, 0.0001181800000000, 0.0018815300000000 ] - [ 0.0009218100000000, 0.0001181800000000, 0.0018815300000000 ] - [ 0.0000000000000000, -0.0008062300000000, 0.0039109700000000 ] - [ -0.0009218100000000, -0.0001181800000000, 0.0018815300000000 ] - [ 0.0009218100000000, -0.0001181800000000, 0.0018815300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012902800000000 ] - [ -0.0001981400000000, 0.0000000000000000, 0.0008969300000000 ] - [ 0.0001981400000000, 0.0000000000000000, 0.0008969300000000 ] - [ 0.0000000000000000, -0.0050670500000000, -0.0058463600000000 ] - [ 0.0021752000000000, -0.0012374600000000, -0.0016549500000000 ] - [ -0.0021752000000000, -0.0012374600000000, -0.0016549500000000 ] - [ 0.0000000000000000, 0.0050670500000000, -0.0058463600000000 ] - [ 0.0021752000000000, 0.0012374600000000, -0.0016549500000000 ] - [ -0.0021752000000000, 0.0012374600000000, -0.0016549500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021321800000000 ] - [ 0.0003623000000000, 0.0000000000000000, -0.0009247600000000 ] - [ -0.0003623000000000, 0.0000000000000000, -0.0009247600000000 ] - [ -0.0008062300000000, 0.0000000000000000, 0.0039109700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012902800000000 ] - [ 0.0008062300000000, 0.0000000000000000, 0.0039109700000000 ] - [ -0.0001181800000000, -0.0009218100000000, 0.0018815300000000 ] - [ 0.0000000000000000, -0.0001981400000000, 0.0008969300000000 ] - [ 0.0001181800000000, -0.0009218100000000, 0.0018815300000000 ] - [ -0.0001181800000000, 0.0009218100000000, 0.0018815300000000 ] - [ 0.0000000000000000, 0.0001981400000000, 0.0008969300000000 ] - [ 0.0001181800000000, 0.0009218100000000, 0.0018815300000000 ] - [ 0.0050670500000000, 0.0000000000000000, -0.0058463600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021321800000000 ] - [ -0.0050670500000000, 0.0000000000000000, -0.0058463600000000 ] - [ 0.0012374600000000, 0.0021752000000000, -0.0016549500000000 ] - [ 0.0000000000000000, 0.0003623000000000, -0.0009247600000000 ] - [ -0.0012374600000000, 0.0021752000000000, -0.0016549500000000 ] - [ 0.0012374600000000, -0.0021752000000000, -0.0016549500000000 ] - [ 0.0000000000000000, -0.0003623000000000, -0.0009247600000000 ] - [ -0.0012374600000000, -0.0021752000000000, -0.0016549500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1551608200000000 ] - [ 0.0003972700000000, 0.0000000000000000, 0.0131181200000000 ] - [ -0.0003972700000000, 0.0000000000000000, 0.0131181200000000 ] - [ 0.0000000000000000, 0.0003972700000000, 0.0131181200000000 ] - [ 0.0002538900000000, 0.0002538900000000, 0.0039484000000000 ] - [ -0.0002538900000000, 0.0002538900000000, 0.0039484000000000 ] - [ 0.0000000000000000, -0.0003972700000000, 0.0131181200000000 ] - [ 0.0002538900000000, -0.0002538900000000, 0.0039484000000000 ] - [ -0.0002538900000000, -0.0002538900000000, 0.0039484000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0099384500000000 ] - [ -0.0008974000000000, 0.0000000000000000, -0.0047249500000000 ] - [ 0.0008974000000000, 0.0000000000000000, -0.0047249500000000 ] - [ 0.0000000000000000, -0.0008974000000000, -0.0047249500000000 ] - [ -0.0004128300000000, -0.0004128300000000, -0.0028120800000000 ] - [ 0.0004128300000000, -0.0004128300000000, -0.0028120800000000 ] - [ 0.0000000000000000, 0.0008974000000000, -0.0047249500000000 ] - [ -0.0004128300000000, 0.0004128300000000, -0.0028120800000000 ] - [ 0.0004128300000000, 0.0004128300000000, -0.0028120800000000 ] - [ 0.0125198100000000, -0.0125198100000000, -0.0104078900000000 ] - [ 0.0000000000000000, -0.0004577000000000, -0.0017809300000000 ] - [ -0.0125198100000000, -0.0125198100000000, -0.0104078900000000 ] - [ 0.0125198100000000, 0.0125198100000000, -0.0104078900000000 ] - [ 0.0000000000000000, 0.0004577000000000, -0.0017809300000000 ] - [ -0.0125198100000000, 0.0125198100000000, -0.0104078900000000 ] - [ 0.0004577000000000, 0.0000000000000000, -0.0017809300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011860200000000 ] - [ -0.0004577000000000, 0.0000000000000000, -0.0017809300000000 ] - [ -0.0089114000000000, 0.0089114000000000, -0.0107321100000000 ] - [ 0.0000000000000000, 0.0004561300000000, 0.0007155500000000 ] - [ 0.0089114000000000, 0.0089114000000000, -0.0107321100000000 ] - [ -0.0089114000000000, -0.0089114000000000, -0.0107321100000000 ] - [ 0.0000000000000000, -0.0004561300000000, 0.0007155500000000 ] - [ 0.0089114000000000, -0.0089114000000000, -0.0107321100000000 ] - [ -0.0004561300000000, 0.0000000000000000, 0.0007155500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009079700000000 ] - [ 0.0004561300000000, 0.0000000000000000, 0.0007155500000000 ]