# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e42115a5-ab2e-4c3c-a4a9-2df96a7cba71/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 CsK2PdF5 / P4/mbm (127) / materials id 8959](https://mdr.nims.go.jp/datasets/6b554958-b77b-486e-9c78-3828fab2275a) ## 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/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.335182030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.335182030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.243904920000000 ] # c points: - symbol: F # 1 coordinates: [ 0.868451920000000, 0.368451920000000, 0.775540480000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.131548080000000, 0.631548080000000, 0.775540480000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.368451920000000, 0.131548080000000, 0.775540480000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.631548080000000, 0.868451920000000, 0.775540480000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.868451920000000, 0.368451920000000, 0.224459520000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.631548080000000, 0.868451920000000, 0.224459520000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.368451920000000, 0.131548080000000, 0.224459520000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.131548080000000, 0.631548080000000, 0.224459520000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: K # 11 coordinates: [ 0.324324340000000, 0.824324340000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.175675660000000, 0.324324340000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.675675660000000, 0.175675660000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.824324340000000, 0.675675660000000, 0.500000000000000 ] mass: 39.098300 - symbol: Pd # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.136329268436710, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.136329268436710, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.160156186362940 ] # c*unit_cell: lattice: - [ 7.335182030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.335182030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.243904920000000 ] # c points: - symbol: F # 1 coordinates: [ 0.868451920000000, 0.368451920000000, 0.775540480000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.131548080000000, 0.631548080000000, 0.775540480000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.368451920000000, 0.131548080000000, 0.775540480000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.631548080000000, 0.868451920000000, 0.775540480000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.868451920000000, 0.368451920000000, 0.224459520000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.631548080000000, 0.868451920000000, 0.224459520000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.368451920000000, 0.131548080000000, 0.224459520000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.131548080000000, 0.631548080000000, 0.224459520000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.324324340000000, 0.824324340000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.175675660000000, 0.324324340000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.675675660000000, 0.175675660000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.824324340000000, 0.675675660000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 14 - symbol: Pd # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 15 - symbol: Pd # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 18supercell: lattice: - [ 14.670364060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.670364060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.487809840000001 ] # c points: - symbol: F # 1 coordinates: [ 0.434225960000000, 0.184225960000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.934225960000000, 0.184225960000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.434225960000000, 0.684225960000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.934225960000000, 0.684225960000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.434225960000000, 0.184225960000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.934225960000000, 0.184225960000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.434225960000000, 0.684225960000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.934225960000000, 0.684225960000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.065774040000000, 0.315774040000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.565774040000000, 0.315774040000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.065774040000000, 0.815774040000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.565774040000000, 0.815774040000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.065774040000000, 0.315774040000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 14 coordinates: [ 0.565774040000000, 0.315774040000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 15 coordinates: [ 0.065774040000000, 0.815774040000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.565774040000000, 0.815774040000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 17 coordinates: [ 0.184225960000000, 0.065774040000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.684225960000000, 0.065774040000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.184225960000000, 0.565774040000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.684225960000000, 0.565774040000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.184225960000000, 0.065774040000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 22 coordinates: [ 0.684225960000000, 0.065774040000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 23 coordinates: [ 0.184225960000000, 0.565774040000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.684225960000000, 0.565774040000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 25 coordinates: [ 0.315774040000000, 0.434225960000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.815774040000000, 0.434225960000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.315774040000000, 0.934225960000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.815774040000000, 0.934225960000000, 0.387770240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.315774040000000, 0.434225960000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 30 coordinates: [ 0.815774040000000, 0.434225960000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 31 coordinates: [ 0.315774040000000, 0.934225960000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 32 coordinates: [ 0.815774040000000, 0.934225960000000, 0.887770240000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.434225960000000, 0.184225960000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.934225960000000, 0.184225960000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.434225960000000, 0.684225960000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.934225960000000, 0.684225960000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.434225960000000, 0.184225960000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 38 coordinates: [ 0.934225960000000, 0.184225960000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 39 coordinates: [ 0.434225960000000, 0.684225960000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 40 coordinates: [ 0.934225960000000, 0.684225960000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 41 coordinates: [ 0.315774040000000, 0.434225960000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.815774040000000, 0.434225960000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.315774040000000, 0.934225960000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.815774040000000, 0.934225960000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.315774040000000, 0.434225960000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 46 coordinates: [ 0.815774040000000, 0.434225960000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 47 coordinates: [ 0.315774040000000, 0.934225960000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 48 coordinates: [ 0.815774040000000, 0.934225960000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 49 coordinates: [ 0.184225960000000, 0.065774040000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.684225960000000, 0.065774040000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.184225960000000, 0.565774040000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.684225960000000, 0.565774040000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.184225960000000, 0.065774040000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.684225960000000, 0.065774040000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.184225960000000, 0.565774040000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.684225960000000, 0.565774040000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.065774040000000, 0.315774040000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.565774040000000, 0.315774040000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.065774040000000, 0.815774040000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.565774040000000, 0.815774040000000, 0.112229760000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.065774040000000, 0.315774040000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 62 coordinates: [ 0.565774040000000, 0.315774040000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 63 coordinates: [ 0.065774040000000, 0.815774040000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 64 coordinates: [ 0.565774040000000, 0.815774040000000, 0.612229760000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.162162170000000, 0.412162170000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 82 coordinates: [ 0.662162170000000, 0.412162170000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 83 coordinates: [ 0.162162170000000, 0.912162170000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 84 coordinates: [ 0.662162170000000, 0.912162170000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 85 coordinates: [ 0.162162170000000, 0.412162170000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 86 coordinates: [ 0.662162170000000, 0.412162170000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 87 coordinates: [ 0.162162170000000, 0.912162170000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 88 coordinates: [ 0.662162170000000, 0.912162170000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 89 coordinates: [ 0.087837830000000, 0.162162170000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.587837830000000, 0.162162170000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.087837830000000, 0.662162170000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.587837830000000, 0.662162170000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.087837830000000, 0.162162170000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 94 coordinates: [ 0.587837830000000, 0.162162170000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 95 coordinates: [ 0.087837830000000, 0.662162170000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 96 coordinates: [ 0.587837830000000, 0.662162170000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 97 coordinates: [ 0.337837830000000, 0.087837830000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.837837830000000, 0.087837830000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.337837830000000, 0.587837830000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.837837830000000, 0.587837830000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.337837830000000, 0.087837830000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.837837830000000, 0.087837830000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.337837830000000, 0.587837830000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.837837830000000, 0.587837830000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.412162170000000, 0.337837830000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.912162170000000, 0.337837830000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.412162170000000, 0.837837830000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.912162170000000, 0.837837830000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.412162170000000, 0.337837830000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 110 coordinates: [ 0.912162170000000, 0.337837830000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 111 coordinates: [ 0.412162170000000, 0.837837830000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 112 coordinates: [ 0.912162170000000, 0.837837830000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: Pd # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Cs # 129 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 130 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 131 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 132 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 134 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 135 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 136 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137born_effective_charge:- # 1 (F) - [ -0.894575230000000, -0.219730260000000, -0.331646610000000 ] - [ -0.219730260000000, -0.894575230000000, -0.331646610000000 ] - [ -0.331664610000000, -0.331664610000000, -1.128883670000000 ]- # 2 (F) - [ -0.894575230000000, -0.219730260000000, 0.331646610000000 ] - [ -0.219730260000000, -0.894575230000000, 0.331646610000000 ] - [ 0.331664610000000, 0.331664610000000, -1.128883670000000 ]- # 3 (F) - [ -0.894575230000000, 0.219730260000000, -0.331646610000000 ] - [ 0.219730260000000, -0.894575230000000, 0.331646610000000 ] - [ -0.331664610000000, 0.331664610000000, -1.128883670000000 ]- # 4 (F) - [ -0.894575230000000, 0.219730260000000, 0.331646610000000 ] - [ 0.219730260000000, -0.894575230000000, -0.331646610000000 ] - [ 0.331664610000000, -0.331664610000000, -1.128883670000000 ]- # 5 (F) - [ -0.894575230000000, -0.219730260000000, 0.331646610000000 ] - [ -0.219730260000000, -0.894575230000000, 0.331646610000000 ] - [ 0.331664610000000, 0.331664610000000, -1.128883670000000 ]- # 6 (F) - [ -0.894575230000000, 0.219730260000000, -0.331646610000000 ] - [ 0.219730260000000, -0.894575230000000, 0.331646610000000 ] - [ -0.331664610000000, 0.331664610000000, -1.128883670000000 ]- # 7 (F) - [ -0.894575230000000, 0.219730260000000, 0.331646610000000 ] - [ 0.219730260000000, -0.894575230000000, -0.331646610000000 ] - [ 0.331664610000000, -0.331664610000000, -1.128883670000000 ]- # 8 (F) - [ -0.894575230000000, -0.219730260000000, -0.331646610000000 ] - [ -0.219730260000000, -0.894575230000000, -0.331646610000000 ] - [ -0.331664610000000, -0.331664610000000, -1.128883670000000 ]- # 9 (F) - [ -1.161230300000000, -0.073128070000000, 0.000000000000000 ] - [ 0.073128070000000, -1.161230300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.393937850000000 ]- # 10 (F) - [ -1.161230300000000, 0.073128070000000, 0.000000000000000 ] - [ -0.073128070000000, -1.161230300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.393937850000000 ]- # 11 (K) - [ 1.211056130000000, 0.048485650000000, 0.000000000000000 ] - [ 0.048485650000000, 1.211056130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343595130000000 ]- # 12 (K) - [ 1.211056130000000, -0.048485650000000, 0.000000000000000 ] - [ -0.048485650000000, 1.211056130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343595130000000 ]- # 13 (K) - [ 1.211056130000000, 0.048485650000000, 0.000000000000000 ] - [ 0.048485650000000, 1.211056130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343595130000000 ]- # 14 (K) - [ 1.211056130000000, -0.048485650000000, 0.000000000000000 ] - [ -0.048485650000000, 1.211056130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343595130000000 ]- # 15 (Pd) - [ 0.972557240000000, 0.992132180000000, 0.000000000000000 ] - [ 0.992132180000000, 0.972557240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.963169700000000 ]- # 16 (Pd) - [ 0.972557240000000, -0.992132180000000, 0.000000000000000 ] - [ -0.992132180000000, 0.972557240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.963169700000000 ]- # 17 (Cs) - [ 1.344861700000000, -0.054248930000000, 0.000000000000000 ] - [ 0.054248930000000, 1.344861700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.259112560000000 ]- # 18 (Cs) - [ 1.344861700000000, 0.054248930000000, 0.000000000000000 ] - [ -0.054248930000000, 1.344861700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.259112560000000 ]dielectric_constant: - [ 2.456464100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.456464100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.489863360000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0567900800000000, -0.0407611800000000, -0.0501155000000000 ] - [ -0.0000312300000000, -0.0004083300000000, 0.0003300400000000 ] - [ -0.0006662200000000, -0.0004060800000000, 0.0000874600000000 ] - [ -0.0003484700000000, -0.0004298400000000, 0.0002632300000000 ] - [ -0.0007249000000000, -0.0005809500000000, 0.0003651500000000 ] - [ -0.0002744000000000, -0.0004412500000000, 0.0003064000000000 ] - [ -0.0005708600000000, -0.0004398600000000, 0.0002310800000000 ] - [ -0.0003825400000000, -0.0004402800000000, 0.0002686500000000 ] - [ 0.0010571200000000, 0.0004509100000000, 0.0001081300000000 ] - [ 0.0029478800000000, 0.0038853000000000, 0.0006011400000000 ] - [ 0.0006542200000000, 0.0006346300000000, 0.0001214200000000 ] - [ 0.0004277700000000, 0.0004514300000000, 0.0001586400000000 ] - [ 0.0006085100000000, 0.0004682000000000, 0.0001643900000000 ] - [ 0.0002336000000000, 0.0002823300000000, 0.0008128600000000 ] - [ 0.0005742100000000, 0.0005523200000000, 0.0001606400000000 ] - [ 0.0004171700000000, 0.0004692800000000, 0.0002729000000000 ] - [ 0.0000394000000000, 0.0010612700000000, -0.0001200500000000 ] - [ 0.0000394100000000, -0.0000982900000000, 0.0004694000000000 ] - [ -0.0004560700000000, 0.0004370500000000, 0.0001873100000000 ] - [ -0.0004563300000000, 0.0006320000000000, 0.0001245500000000 ] - [ -0.0004254800000000, 0.0004562000000000, 0.0003049200000000 ] - [ -0.0004261200000000, 0.0003647700000000, 0.0003465100000000 ] - [ -0.0004556600000000, 0.0004564900000000, 0.0002510300000000 ] - [ -0.0004561300000000, 0.0005700600000000, 0.0003130200000000 ] - [ 0.0002689900000000, -0.0010634000000000, -0.0000370300000000 ] - [ 0.0007361000000000, -0.0004357700000000, 0.0001126300000000 ] - [ 0.0002698800000000, 0.0000964400000000, 0.0001085100000000 ] - [ 0.0007360800000000, -0.0006309900000000, 0.0000379600000000 ] - [ 0.0002730200000000, -0.0004561200000000, 0.0003639000000000 ] - [ 0.0006440000000000, -0.0004565800000000, 0.0002806000000000 ] - [ 0.0002738700000000, -0.0003653400000000, 0.0004056900000000 ] - [ 0.0006438800000000, -0.0005700400000000, 0.0001163600000000 ] - [ -0.0014905100000000, -0.0009063200000000, 0.0005916900000000 ] - [ -0.0002483400000000, -0.0004703500000000, -0.0002378000000000 ] - [ -0.0005973200000000, -0.0004694400000000, -0.0001566800000000 ] - [ -0.0003896700000000, -0.0004496700000000, -0.0002469400000000 ] - [ -0.0051853200000000, -0.0045628500000000, 0.0001589100000000 ] - [ -0.0000666000000000, -0.0003824900000000, -0.0003860300000000 ] - [ -0.0006385200000000, -0.0003806300000000, -0.0001644600000000 ] - [ -0.0003418000000000, -0.0004206300000000, -0.0002864400000000 ] - [ 0.0004651900000000, -0.0007330500000000, 0.0000329400000000 ] - [ 0.0006327200000000, -0.0004702000000000, -0.0002279600000000 ] - [ 0.0004637400000000, -0.0001386000000000, 0.0001922700000000 ] - [ 0.0006328700000000, -0.0005643300000000, -0.0001411200000000 ] - [ -0.0000356800000000, -0.0005879900000000, -0.0004364100000000 ] - [ 0.0007447900000000, -0.0004175100000000, -0.0001648100000000 ] - [ -0.0000334100000000, -0.0001333000000000, -0.0007272400000000 ] - [ 0.0007459900000000, -0.0006418400000000, -0.0000010600000000 ] - [ -0.0002400000000000, 0.0007306100000000, 0.0003606800000000 ] - [ -0.0002390900000000, 0.0001354400000000, -0.0006275800000000 ] - [ -0.0004926200000000, 0.0004696500000000, -0.0001329400000000 ] - [ -0.0004935900000000, 0.0005638800000000, -0.0002416700000000 ] - [ -0.0002552100000000, 0.0005874200000000, -0.0006240000000000 ] - [ -0.0002578200000000, 0.0001323400000000, -0.0002244600000000 ] - [ -0.0004101800000000, 0.0004188700000000, -0.0003321500000000 ] - [ -0.0004093500000000, 0.0006408500000000, -0.0002013400000000 ] - [ 0.0007603200000000, 0.0004845100000000, 0.0000243000000000 ] - [ 0.0001794100000000, 0.0005652500000000, -0.0005802800000000 ] - [ 0.0006070500000000, 0.0005848800000000, -0.0001072400000000 ] - [ 0.0004150800000000, 0.0004858500000000, -0.0002207700000000 ] - [ 0.0011158600000000, 0.0004010400000000, -0.0003141800000000 ] - [ -0.0032901900000000, 0.0053976700000000, 0.0067508100000000 ] - [ 0.0006214900000000, 0.0006017400000000, -0.0001751200000000 ] - [ 0.0004414200000000, 0.0004013300000000, -0.0002073600000000 ] - [ 0.0003726100000000, 0.0001097100000000, 0.0000544900000000 ] - [ -0.0012639700000000, -0.0003482500000000, -0.0002952200000000 ] - [ 0.0002460500000000, -0.0000544900000000, 0.0000140800000000 ] - [ -0.0004259700000000, -0.0000202800000000, -0.0002637200000000 ] - [ 0.0002426500000000, 0.0000465000000000, -0.0000490600000000 ] - [ -0.0002278500000000, -0.0002814100000000, 0.0001879900000000 ] - [ 0.0001768100000000, -0.0000183400000000, -0.0000170900000000 ] - [ -0.0003024100000000, 0.0004676500000000, 0.0003411100000000 ] - [ 0.0020692400000000, -0.0012282200000000, 0.0019398000000000 ] - [ 0.0007128700000000, 0.0001358500000000, -0.0002694400000000 ] - [ -0.0000412600000000, 0.0001595900000000, 0.0000416900000000 ] - [ 0.0000676000000000, 0.0000103500000000, -0.0000356900000000 ] - [ -0.0004262000000000, -0.0000632700000000, -0.0005274100000000 ] - [ 0.0005131700000000, -0.0001337200000000, 0.0003246200000000 ] - [ -0.0000688400000000, 0.0001024100000000, -0.0000394200000000 ] - [ 0.0000796000000000, 0.0000206900000000, 0.0000362600000000 ] - [ -0.0004081400000000, 0.0004604000000000, -0.0001560000000000 ] - [ -0.0002847400000000, -0.0005248300000000, 0.0004428000000000 ] - [ -0.0003832200000000, -0.0004619700000000, -0.0001493700000000 ] - [ -0.0000339700000000, 0.0001167600000000, 0.0000894300000000 ] - [ -0.0001092900000000, 0.0001220300000000, 0.0001711900000000 ] - [ -0.0006273400000000, -0.0006007400000000, -0.0006696500000000 ] - [ -0.0001772000000000, -0.0002208400000000, 0.0001390400000000 ] - [ -0.0000711600000000, 0.0000391000000000, -0.0000806900000000 ] - [ -0.0007379300000000, -0.0001720500000000, -0.0002247700000000 ] - [ 0.0027399100000000, 0.0000069300000000, -0.0009380900000000 ] - [ -0.0000252000000000, -0.0000818400000000, -0.0000227000000000 ] - [ 0.0001491700000000, -0.0001848300000000, 0.0000771000000000 ] - [ -0.0001964200000000, -0.0000909100000000, 0.0002097900000000 ] - [ -0.0000485300000000, 0.0005881600000000, -0.0007901400000000 ] - [ -0.0000036000000000, -0.0000872300000000, 0.0000230300000000 ] - [ 0.0001056600000000, -0.0002503000000000, -0.0000792900000000 ] - [ 0.0032368300000000, 0.0018424900000000, 0.0023268900000000 ] - [ -0.0003824600000000, 0.0001910300000000, 0.0000631400000000 ] - [ 0.0002803800000000, 0.0001368300000000, 0.0000015600000000 ] - [ -0.0001117200000000, -0.0000065900000000, 0.0000497900000000 ] - [ 0.0006807100000000, 0.0002520200000000, 0.0000173500000000 ] - [ -0.0002496500000000, 0.0001563400000000, -0.0000603600000000 ] - [ 0.0003349900000000, -0.0000004000000000, -0.0000088400000000 ] - [ -0.0001250100000000, -0.0000227400000000, -0.0000498400000000 ] - [ 0.0017507400000000, 0.0011343800000000, -0.0001544100000000 ] - [ -0.0005126900000000, 0.0000893000000000, 0.0000122100000000 ] - [ 0.0002605600000000, -0.0002051900000000, -0.0000243200000000 ] - [ -0.0002734500000000, 0.0000608800000000, 0.0000070400000000 ] - [ 0.0009728000000000, -0.0000471000000000, -0.0005850900000000 ] - [ -0.0004589900000000, 0.0000995200000000, -0.0000068200000000 ] - [ 0.0001816400000000, 0.0000212500000000, -0.0000008200000000 ] - [ -0.0002536900000000, 0.0000741100000000, -0.0000071300000000 ] - [ -0.0001969200000000, -0.0002140900000000, -0.0001214800000000 ] - [ 0.0005727000000000, 0.0005869400000000, -0.0004349700000000 ] - [ -0.0001325000000000, -0.0001332900000000, -0.0000344200000000 ] - [ 0.0000550700000000, 0.0000569000000000, -0.0000598800000000 ] - [ -0.0005465700000000, -0.0005346900000000, 0.0000598800000000 ] - [ 0.0521126300000000, 0.0356481600000000, 0.0395568800000000 ] - [ -0.0001965600000000, -0.0001965100000000, 0.0000343500000000 ] - [ 0.0000741800000000, 0.0000578600000000, 0.0000695200000000 ] - [ 0.0001310800000000, -0.0001430200000000, -0.0005924700000000 ] - [ -0.0002345000000000, 0.0002250500000000, 0.0001164300000000 ] - [ -0.0000262400000000, 0.0000173200000000, -0.0002285000000000 ] - [ -0.0000183400000000, 0.0000201200000000, -0.0000569600000000 ] - [ 0.0004904300000000, -0.0004088900000000, 0.0008030000000000 ] - [ -0.0004819300000000, 0.0004816600000000, -0.0001636100000000 ] - [ -0.0001020600000000, 0.0000847100000000, 0.0003311200000000 ] - [ -0.0000277900000000, 0.0000436800000000, 0.0000656100000000 ] - [ 0.0000709600000000, 0.0001448600000000, -0.0005388200000000 ] - [ -0.0001874200000000, 0.0000036900000000, 0.0000491400000000 ] - [ 0.0000343600000000, -0.0001041700000000, -0.0000502400000000 ] - [ -0.0000464800000000, -0.0000159300000000, -0.0000124200000000 ] - [ 0.0006894100000000, 0.0004301900000000, 0.0011017600000000 ] - [ -0.0012085700000000, 0.0001644900000000, 0.0000384400000000 ] - [ 0.0000763500000000, -0.0002307200000000, 0.0000538000000000 ] - [ -0.0000911500000000, -0.0000366600000000, 0.0000134500000000 ] - [ -0.0002404700000000, -0.0000466500000000, -0.0000539300000000 ] - [ 0.0003262900000000, 0.0000528100000000, -0.0001413400000000 ] - [ -0.0001571600000000, 0.0000261900000000, -0.0000294000000000 ] - [ 0.0001871500000000, -0.0000495700000000, -0.0001351100000000 ] - [ -0.0004882700000000, -0.0001014000000000, 0.0000618700000000 ] - [ 0.0013016200000000, -0.0005137900000000, 0.0006104200000000 ] - [ -0.0002871400000000, 0.0000961600000000, 0.0000247400000000 ] - [ 0.0005134300000000, -0.0009066600000000, 0.0002506200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0553921100000000, 0.0387801700000000, 0.0493623200000000 ] - [ -0.0009521800000000, -0.0005704600000000, 0.0000734100000000 ] - [ -0.0003078500000000, -0.0005687800000000, 0.0003206900000000 ] - [ -0.0006291400000000, -0.0005468100000000, 0.0001427500000000 ] - [ -0.0002504500000000, -0.0003958100000000, 0.0000402800000000 ] - [ -0.0007039600000000, -0.0005362500000000, 0.0000970900000000 ] - [ -0.0004039100000000, -0.0005351000000000, 0.0001764900000000 ] - [ -0.0005959700000000, -0.0005375100000000, 0.0001335200000000 ] - [ -0.0000848400000000, 0.0005269800000000, 0.0002959400000000 ] - [ -0.0019420100000000, -0.0028433600000000, -0.0001467300000000 ] - [ 0.0003228300000000, 0.0003426000000000, 0.0002826500000000 ] - [ 0.0005488100000000, 0.0005279500000000, 0.0002468400000000 ] - [ 0.0003673000000000, 0.0005083800000000, 0.0002429400000000 ] - [ 0.0007421000000000, 0.0006932400000000, -0.0004064100000000 ] - [ 0.0004021100000000, 0.0004241100000000, 0.0002475800000000 ] - [ 0.0005604200000000, 0.0005088600000000, 0.0001304300000000 ] - [ -0.0010182100000000, -0.0000917000000000, 0.0005292000000000 ] - [ -0.0010185600000000, 0.0010756200000000, -0.0000611800000000 ] - [ -0.0005213800000000, 0.0005416900000000, 0.0002161700000000 ] - [ -0.0005219000000000, 0.0003459800000000, 0.0002791500000000 ] - [ -0.0005502100000000, 0.0005199900000000, 0.0001016400000000 ] - [ -0.0005512100000000, 0.0006122900000000, 0.0000604800000000 ] - [ -0.0005194100000000, 0.0005195200000000, 0.0001570000000000 ] - [ -0.0005196600000000, 0.0004060800000000, 0.0000939600000000 ] - [ 0.0007118000000000, 0.0000895100000000, 0.0004404400000000 ] - [ 0.0002395700000000, -0.0005406600000000, 0.0002933500000000 ] - [ 0.0007122800000000, -0.0010766800000000, 0.0002943600000000 ] - [ 0.0002396600000000, -0.0003451800000000, 0.0003693400000000 ] - [ 0.0007047200000000, -0.0005200600000000, 0.0000418700000000 ] - [ 0.0003320300000000, -0.0005193200000000, 0.0001266700000000 ] - [ 0.0007053000000000, -0.0006124100000000, -0.0000027600000000 ] - [ 0.0003321200000000, -0.0004061600000000, 0.0002885400000000 ] - [ 0.0005160100000000, -0.0000693500000000, -0.0009888400000000 ] - [ -0.0007296900000000, -0.0005069700000000, -0.0001672600000000 ] - [ -0.0003780400000000, -0.0005062900000000, -0.0002514300000000 ] - [ -0.0005898300000000, -0.0005292300000000, -0.0001563000000000 ] - [ 0.0042086700000000, 0.0035516100000000, -0.0005948900000000 ] - [ -0.0009138300000000, -0.0005962800000000, -0.0000175200000000 ] - [ -0.0003364500000000, -0.0005946800000000, -0.0002441300000000 ] - [ -0.0006358200000000, -0.0005559300000000, -0.0001205000000000 ] - [ 0.0005148100000000, -0.0002462800000000, -0.0004347600000000 ] - [ 0.0003434900000000, -0.0005073400000000, -0.0001764500000000 ] - [ 0.0005136600000000, -0.0008415600000000, -0.0005987800000000 ] - [ 0.0003439400000000, -0.0004141300000000, -0.0002632100000000 ] - [ 0.0010140000000000, -0.0003851700000000, 0.0000305000000000 ] - [ 0.0002281600000000, -0.0005575400000000, -0.0002443300000000 ] - [ 0.0010153400000000, -0.0008469500000000, 0.0003269800000000 ] - [ 0.0002285900000000, -0.0003346800000000, -0.0004052000000000 ] - [ -0.0007380800000000, 0.0002441700000000, -0.0007706100000000 ] - [ -0.0007376600000000, 0.0008389100000000, 0.0002192200000000 ] - [ -0.0004845300000000, 0.0005070500000000, -0.0002735400000000 ] - [ -0.0004854400000000, 0.0004136400000000, -0.0001638500000000 ] - [ -0.0007213700000000, 0.0003840600000000, 0.0002180600000000 ] - [ -0.0007239800000000, 0.0008462900000000, -0.0001827000000000 ] - [ -0.0005670800000000, 0.0005581700000000, -0.0000730700000000 ] - [ -0.0005669700000000, 0.0003343800000000, -0.0002060100000000 ] - [ 0.0002140600000000, 0.0004910800000000, -0.0004328500000000 ] - [ 0.0007951200000000, 0.0004116500000000, 0.0001765100000000 ] - [ 0.0003675400000000, 0.0003898800000000, -0.0003014300000000 ] - [ 0.0005617600000000, 0.0004917900000000, -0.0001820700000000 ] - [ -0.0001471300000000, 0.0005773800000000, -0.0000897000000000 ] - [ 0.0042123500000000, -0.0043358900000000, -0.0070299000000000 ] - [ 0.0003551600000000, 0.0003749700000000, -0.0002289800000000 ] - [ 0.0005344700000000, 0.0005776400000000, -0.0001982700000000 ] - [ -0.0003743200000000, -0.0001107000000000, -0.0000549400000000 ] - [ 0.0012616200000000, 0.0003606600000000, 0.0003059600000000 ] - [ -0.0002472200000000, 0.0000554500000000, -0.0000145000000000 ] - [ 0.0004255400000000, 0.0000165900000000, 0.0002645400000000 ] - [ -0.0002437300000000, -0.0000474300000000, 0.0000492300000000 ] - [ 0.0002289200000000, 0.0002831700000000, -0.0001921700000000 ] - [ -0.0001781300000000, 0.0000190200000000, 0.0000172300000000 ] - [ 0.0003026200000000, -0.0004675200000000, -0.0003417700000000 ] - [ -0.0020843500000000, 0.0012401400000000, -0.0019636100000000 ] - [ -0.0007150200000000, -0.0001347300000000, 0.0002714400000000 ] - [ 0.0000422400000000, -0.0001601600000000, -0.0000417700000000 ] - [ -0.0000686400000000, -0.0000099900000000, 0.0000361000000000 ] - [ 0.0004297900000000, 0.0000622400000000, 0.0005346100000000 ] - [ -0.0005160000000000, 0.0001332600000000, -0.0003264400000000 ] - [ 0.0000694300000000, -0.0001024600000000, 0.0000393100000000 ] - [ -0.0000806700000000, -0.0000204400000000, -0.0000369600000000 ] - [ 0.0002604600000000, -0.0006127100000000, 0.0001585600000000 ] - [ 0.0001402700000000, 0.0003792100000000, -0.0004451900000000 ] - [ 0.0002357200000000, 0.0003163200000000, 0.0001503800000000 ] - [ -0.0001126100000000, -0.0002663700000000, -0.0000912600000000 ] - [ -0.0000386800000000, -0.0002732200000000, -0.0001740300000000 ] - [ 0.0004788500000000, 0.0004537800000000, 0.0006710200000000 ] - [ 0.0000292100000000, 0.0000741300000000, -0.0001404400000000 ] - [ -0.0000758100000000, -0.0001889400000000, 0.0000819500000000 ] - [ 0.0008909200000000, 0.0000253000000000, 0.0002273600000000 ] - [ -0.0024533000000000, -0.0001782800000000, 0.0008172800000000 ] - [ 0.0001735800000000, -0.0000669100000000, 0.0000231300000000 ] - [ -0.0000007500000000, 0.0000370600000000, -0.0000777500000000 ] - [ 0.0003466200000000, -0.0000557100000000, -0.0002124100000000 ] - [ 0.0001987100000000, -0.0007356700000000, 0.0007949300000000 ] - [ 0.0001514300000000, -0.0000615100000000, -0.0000234500000000 ] - [ 0.0000425900000000, 0.0001020600000000, 0.0000800800000000 ] - [ -0.0031631300000000, -0.0017906100000000, -0.0024452200000000 ] - [ 0.0005328900000000, -0.0000421800000000, -0.0000640400000000 ] - [ -0.0001347400000000, 0.0000109600000000, -0.0000011300000000 ] - [ 0.0002609700000000, 0.0001546600000000, -0.0000503300000000 ] - [ -0.0005396400000000, -0.0001041600000000, -0.0000167300000000 ] - [ 0.0004009600000000, -0.0000080300000000, 0.0000607700000000 ] - [ -0.0001885800000000, 0.0001478500000000, 0.0000084400000000 ] - [ 0.0002747200000000, 0.0001713100000000, 0.0000507300000000 ] - [ -0.0019119200000000, -0.0009841100000000, 0.0001528900000000 ] - [ 0.0003665500000000, 0.0000588100000000, -0.0000121400000000 ] - [ -0.0004127900000000, 0.0003538800000000, 0.0000234700000000 ] - [ 0.0001264600000000, 0.0000874500000000, -0.0000075400000000 ] - [ -0.0011254400000000, 0.0001976200000000, 0.0005865900000000 ] - [ 0.0003137100000000, 0.0000478400000000, 0.0000062700000000 ] - [ -0.0003323800000000, 0.0001268400000000, 0.0000013500000000 ] - [ 0.0001060000000000, 0.0000745200000000, 0.0000073300000000 ] - [ 0.0001987700000000, 0.0002163000000000, 0.0001223500000000 ] - [ -0.0005714700000000, -0.0005861100000000, 0.0004328700000000 ] - [ 0.0001349100000000, 0.0001359200000000, 0.0000346000000000 ] - [ -0.0000576000000000, -0.0000592000000000, 0.0000592800000000 ] - [ 0.0005532100000000, 0.0005406500000000, -0.0000581900000000 ] - [ -0.0515949600000000, -0.0346787700000000, -0.0383415700000000 ] - [ 0.0001953800000000, 0.0001955600000000, -0.0000337800000000 ] - [ -0.0000778800000000, -0.0000615100000000, -0.0000693800000000 ] - [ -0.0001340100000000, 0.0001460900000000, 0.0005959700000000 ] - [ 0.0002329200000000, -0.0002238700000000, -0.0001166100000000 ] - [ 0.0000243000000000, -0.0000153900000000, 0.0002258900000000 ] - [ 0.0000182500000000, -0.0000203200000000, 0.0000548800000000 ] - [ -0.0004984600000000, 0.0004200000000000, -0.0008083800000000 ] - [ 0.0004846200000000, -0.0004845200000000, 0.0001621000000000 ] - [ 0.0001042400000000, -0.0000872100000000, -0.0003294700000000 ] - [ 0.0000287000000000, -0.0000449500000000, -0.0000630400000000 ] - [ -0.0000733300000000, -0.0001455200000000, 0.0005412000000000 ] - [ 0.0001885900000000, -0.0000040800000000, -0.0000494000000000 ] - [ -0.0000353500000000, 0.0001046700000000, 0.0000502100000000 ] - [ 0.0000470800000000, 0.0000159700000000, 0.0000116200000000 ] - [ -0.0007688100000000, -0.0004018400000000, -0.0010660300000000 ] - [ 0.0012163100000000, -0.0001635400000000, -0.0000378600000000 ] - [ -0.0000779000000000, 0.0002312300000000, -0.0000540000000000 ] - [ 0.0000924300000000, 0.0000361200000000, -0.0000129000000000 ] - [ 0.0002413500000000, 0.0000472600000000, 0.0000545300000000 ] - [ -0.0003280600000000, -0.0000533500000000, 0.0001401600000000 ] - [ 0.0001577400000000, -0.0000265600000000, 0.0000296500000000 ] - [ -0.0001879600000000, 0.0000501900000000, 0.0001341600000000 ] - [ 0.0004910600000000, 0.0001030000000000, -0.0000628300000000 ] - [ -0.0013041400000000, 0.0004927000000000, -0.0006012800000000 ] - [ 0.0002889300000000, -0.0000979200000000, -0.0000251700000000 ] - [ -0.0005153200000000, 0.0009095900000000, -0.0002494300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0513352300000000, -0.0513352300000000, -0.0981632400000000 ] - [ -0.0003582800000000, -0.0006038400000000, -0.0000155100000000 ] - [ -0.0006038400000000, -0.0003582800000000, -0.0000155100000000 ] - [ -0.0004266700000000, -0.0004266700000000, 0.0001787600000000 ] - [ -0.0003261600000000, -0.0003261600000000, 0.0011603800000000 ] - [ -0.0003823900000000, -0.0004605500000000, 0.0003964900000000 ] - [ -0.0004605500000000, -0.0003823900000000, 0.0003964900000000 ] - [ -0.0004209600000000, -0.0004209600000000, 0.0003014400000000 ] - [ 0.0005829700000000, 0.0005326300000000, -0.0001253500000000 ] - [ 0.0000944500000000, 0.0000944500000000, -0.0088661900000000 ] - [ 0.0005696100000000, 0.0005696100000000, 0.0000743800000000 ] - [ 0.0005326300000000, 0.0005829700000000, -0.0001253500000000 ] - [ 0.0005271400000000, 0.0004166300000000, 0.0003700600000000 ] - [ -0.0001190300000000, -0.0001190300000000, 0.0015734800000000 ] - [ 0.0005307400000000, 0.0005307400000000, 0.0002355500000000 ] - [ 0.0004166300000000, 0.0005271400000000, 0.0003700600000000 ] - [ -0.0002213900000000, 0.0007272100000000, -0.0005734300000000 ] - [ -0.0008148600000000, 0.0005811200000000, -0.0005752800000000 ] - [ -0.0005642000000000, 0.0005778900000000, -0.0000342300000000 ] - [ -0.0005020200000000, 0.0006545400000000, -0.0000352100000000 ] - [ -0.0003459200000000, 0.0003275300000000, 0.0005986500000000 ] - [ -0.0003840300000000, 0.0002817700000000, 0.0006015900000000 ] - [ -0.0003796000000000, 0.0004126900000000, 0.0004291500000000 ] - [ -0.0004403100000000, 0.0005743200000000, 0.0004312400000000 ] - [ 0.0005811200000000, -0.0008148600000000, -0.0005752800000000 ] - [ 0.0006545400000000, -0.0005020200000000, -0.0000352100000000 ] - [ 0.0007272100000000, -0.0002213900000000, -0.0005734300000000 ] - [ 0.0005778900000000, -0.0005642000000000, -0.0000342300000000 ] - [ 0.0002817700000000, -0.0003840300000000, 0.0006015900000000 ] - [ 0.0005743200000000, -0.0004403100000000, 0.0004312400000000 ] - [ 0.0003275300000000, -0.0003459200000000, 0.0005986500000000 ] - [ 0.0004126900000000, -0.0003796000000000, 0.0004291500000000 ] - [ -0.0012765800000000, -0.0012765800000000, 0.0029965000000000 ] - [ -0.0004522000000000, -0.0005357400000000, -0.0001731900000000 ] - [ -0.0005357400000000, -0.0004522000000000, -0.0001731900000000 ] - [ -0.0004424100000000, -0.0004424100000000, -0.0002464500000000 ] - [ -0.0008474900000000, -0.0008474900000000, 0.0040672400000000 ] - [ -0.0003026900000000, -0.0005276800000000, -0.0002096800000000 ] - [ -0.0005276800000000, -0.0003026900000000, -0.0002096800000000 ] - [ -0.0004045900000000, -0.0004045900000000, -0.0002364700000000 ] - [ 0.0008831100000000, -0.0010535500000000, 0.0003846400000000 ] - [ 0.0005496900000000, -0.0005587600000000, -0.0001885200000000 ] - [ 0.0007207400000000, -0.0000670900000000, 0.0003826200000000 ] - [ 0.0004615800000000, -0.0004495000000000, -0.0001892400000000 ] - [ -0.0000412500000000, -0.0000674500000000, -0.0003792500000000 ] - [ 0.0006899200000000, -0.0003577800000000, -0.0002204800000000 ] - [ 0.0002549100000000, -0.0004664300000000, -0.0003784700000000 ] - [ 0.0005283500000000, -0.0004910100000000, -0.0002196800000000 ] - [ -0.0000670900000000, 0.0007207400000000, 0.0003826200000000 ] - [ -0.0010535500000000, 0.0008831100000000, 0.0003846400000000 ] - [ -0.0004495000000000, 0.0004615800000000, -0.0001892400000000 ] - [ -0.0005587600000000, 0.0005496900000000, -0.0001885200000000 ] - [ -0.0004664300000000, 0.0002549100000000, -0.0003784700000000 ] - [ -0.0000674500000000, -0.0000412500000000, -0.0003792500000000 ] - [ -0.0004910100000000, 0.0005283500000000, -0.0002196800000000 ] - [ -0.0003577800000000, 0.0006899200000000, -0.0002204800000000 ] - [ 0.0007164900000000, 0.0004685800000000, -0.0000680700000000 ] - [ 0.0001106300000000, 0.0001106300000000, 0.0002804800000000 ] - [ 0.0005855100000000, 0.0005855100000000, -0.0001407700000000 ] - [ 0.0004685800000000, 0.0007164900000000, -0.0000680700000000 ] - [ 0.0003767400000000, 0.0004821500000000, -0.0001695500000000 ] - [ 0.0074631700000000, 0.0074631700000000, 0.0021776900000000 ] - [ 0.0005146500000000, 0.0005146500000000, -0.0001693900000000 ] - [ 0.0004821500000000, 0.0003767400000000, -0.0001695500000000 ] - [ 0.0001647100000000, 0.0000749000000000, -0.0000893300000000 ] - [ -0.0011193400000000, 0.0025788800000000, 0.0004577900000000 ] - [ 0.0001425800000000, -0.0000357300000000, -0.0000899200000000 ] - [ -0.0005280700000000, -0.0005477400000000, -0.0004518600000000 ] - [ 0.0000716500000000, -0.0000421100000000, 0.0000899000000000 ] - [ -0.0000396100000000, -0.0004639200000000, 0.0004737300000000 ] - [ 0.0000783800000000, 0.0000591000000000, 0.0000903300000000 ] - [ -0.0002408000000000, 0.0006419300000000, 0.0005759900000000 ] - [ 0.0025788800000000, -0.0011193400000000, 0.0004577900000000 ] - [ -0.0005477400000000, -0.0005280700000000, -0.0004518600000000 ] - [ 0.0000749000000000, 0.0001647100000000, -0.0000893300000000 ] - [ -0.0000357300000000, 0.0001425800000000, -0.0000899200000000 ] - [ -0.0004639200000000, -0.0000396100000000, 0.0004737300000000 ] - [ 0.0006419300000000, -0.0002408000000000, 0.0005759900000000 ] - [ -0.0000421100000000, 0.0000716500000000, 0.0000899000000000 ] - [ 0.0000591000000000, 0.0000783800000000, 0.0000903300000000 ] - [ -0.0004485600000000, 0.0003153300000000, 0.0001774300000000 ] - [ 0.0000026400000000, 0.0000026400000000, 0.0005773600000000 ] - [ -0.0004124600000000, -0.0004124600000000, 0.0001266400000000 ] - [ 0.0003153300000000, -0.0004485600000000, 0.0001774300000000 ] - [ 0.0000154500000000, -0.0001375500000000, -0.0001905000000000 ] - [ -0.0007722200000000, -0.0007722200000000, -0.0011047800000000 ] - [ -0.0000942700000000, -0.0000942700000000, -0.0001268000000000 ] - [ -0.0001375500000000, 0.0000154500000000, -0.0001905000000000 ] - [ -0.0005508400000000, -0.0000820100000000, 0.0001665600000000 ] - [ 0.0015837500000000, 0.0004005600000000, 0.0011591300000000 ] - [ 0.0000066700000000, -0.0001156000000000, 0.0000767600000000 ] - [ 0.0001610200000000, -0.0001868000000000, 0.0001695000000000 ] - [ 0.0000821200000000, 0.0000389100000000, -0.0001783700000000 ] - [ -0.0003577600000000, 0.0008777400000000, -0.0014099000000000 ] - [ 0.0000434500000000, -0.0001262500000000, -0.0000772700000000 ] - [ 0.0000723000000000, -0.0003170000000000, -0.0001735000000000 ] - [ 0.0021536500000000, 0.0021536500000000, 0.0036758600000000 ] - [ 0.0002088800000000, 0.0000928000000000, 0.0001779100000000 ] - [ 0.0000928000000000, 0.0002088800000000, 0.0001779100000000 ] - [ -0.0000072700000000, -0.0000072700000000, 0.0001203000000000 ] - [ 0.0005825800000000, 0.0005825800000000, -0.0007682400000000 ] - [ -0.0001094500000000, 0.0002653300000000, -0.0001803100000000 ] - [ 0.0002653300000000, -0.0001094500000000, -0.0001803100000000 ] - [ -0.0000685900000000, -0.0000685900000000, -0.0001226200000000 ] - [ 0.0004005600000000, 0.0015837500000000, 0.0011591300000000 ] - [ -0.0001868000000000, 0.0001610200000000, 0.0001695000000000 ] - [ -0.0000820100000000, -0.0005508400000000, 0.0001665600000000 ] - [ -0.0001156000000000, 0.0000066700000000, 0.0000767600000000 ] - [ 0.0008777400000000, -0.0003577600000000, -0.0014099000000000 ] - [ -0.0003170000000000, 0.0000723000000000, -0.0001735000000000 ] - [ 0.0000389100000000, 0.0000821200000000, -0.0001783700000000 ] - [ -0.0001262500000000, 0.0000434500000000, -0.0000772700000000 ] - [ -0.0000702700000000, -0.0000797300000000, -0.0002434000000000 ] - [ 0.0009612200000000, 0.0009612200000000, -0.0022854400000000 ] - [ -0.0001067200000000, -0.0001067200000000, -0.0000687000000000 ] - [ -0.0000797300000000, -0.0000702700000000, -0.0002434000000000 ] - [ -0.0000465100000000, -0.0000486400000000, 0.0002432600000000 ] - [ 0.0412315300000000, 0.0412315300000000, 0.0898901300000000 ] - [ -0.0001008300000000, -0.0001008300000000, 0.0000668500000000 ] - [ -0.0000486400000000, -0.0000465100000000, 0.0002432600000000 ] - [ -0.0000077000000000, -0.0000077000000000, -0.0009238700000000 ] - [ 0.0001689100000000, -0.0001677300000000, -0.0005209100000000 ] - [ -0.0001677300000000, 0.0001689100000000, -0.0005209100000000 ] - [ -0.0000014900000000, -0.0000014900000000, -0.0002251600000000 ] - [ -0.0000355300000000, -0.0000355300000000, 0.0009782600000000 ] - [ -0.0001790500000000, 0.0001626900000000, 0.0005717600000000 ] - [ 0.0001626900000000, -0.0001790500000000, 0.0005717600000000 ] - [ 0.0000012500000000, 0.0000012500000000, 0.0002630400000000 ] - [ -0.0002895400000000, 0.0002132500000000, -0.0008440600000000 ] - [ 0.0001707300000000, 0.0001384900000000, -0.0003873500000000 ] - [ -0.0000331800000000, -0.0001329700000000, -0.0001015400000000 ] - [ 0.0000158100000000, -0.0001041300000000, -0.0000653200000000 ] - [ -0.0008317400000000, 0.0005306900000000, 0.0020814500000000 ] - [ -0.0011579200000000, 0.0003695000000000, 0.0006364100000000 ] - [ 0.0000359800000000, -0.0001074200000000, 0.0001021200000000 ] - [ -0.0000593700000000, -0.0001207600000000, 0.0000660800000000 ] - [ -0.0001329700000000, -0.0000331800000000, -0.0001015400000000 ] - [ 0.0002132500000000, -0.0002895400000000, -0.0008440600000000 ] - [ -0.0001041300000000, 0.0000158100000000, -0.0000653200000000 ] - [ 0.0001384900000000, 0.0001707300000000, -0.0003873500000000 ] - [ -0.0001074200000000, 0.0000359800000000, 0.0001021200000000 ] - [ 0.0005306900000000, -0.0008317400000000, 0.0020814500000000 ] - [ -0.0001207600000000, -0.0000593700000000, 0.0000660800000000 ] - [ 0.0003695000000000, -0.0011579200000000, 0.0006364100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0481837800000000, 0.0481837800000000, 0.0959834000000000 ] - [ -0.0006156500000000, -0.0003704800000000, 0.0004247000000000 ] - [ -0.0003704800000000, -0.0006156500000000, 0.0004247000000000 ] - [ -0.0005479200000000, -0.0005479200000000, 0.0002305400000000 ] - [ -0.0006514300000000, -0.0006514300000000, -0.0007572200000000 ] - [ -0.0005922700000000, -0.0005149200000000, 0.0000082800000000 ] - [ -0.0005149200000000, -0.0005922700000000, 0.0000082800000000 ] - [ -0.0005577900000000, -0.0005577900000000, 0.0001008000000000 ] - [ 0.0003959400000000, 0.0004441700000000, 0.0005321900000000 ] - [ 0.0008425500000000, 0.0008425500000000, 0.0091805900000000 ] - [ 0.0004096200000000, 0.0004096200000000, 0.0003301300000000 ] - [ 0.0004441700000000, 0.0003959400000000, 0.0005321900000000 ] - [ 0.0004488200000000, 0.0005596800000000, 0.0000338100000000 ] - [ 0.0010997700000000, 0.0010997700000000, -0.0011729700000000 ] - [ 0.0004438300000000, 0.0004438300000000, 0.0001729900000000 ] - [ 0.0005596800000000, 0.0004488200000000, 0.0000338100000000 ] - [ -0.0007516300000000, 0.0002493300000000, 0.0009864900000000 ] - [ -0.0001658400000000, 0.0003966300000000, 0.0009851700000000 ] - [ -0.0004105600000000, 0.0003979100000000, 0.0004425800000000 ] - [ -0.0004754400000000, 0.0003236700000000, 0.0004407700000000 ] - [ -0.0006304000000000, 0.0006486900000000, -0.0001959300000000 ] - [ -0.0005883500000000, 0.0006913400000000, -0.0001935900000000 ] - [ -0.0005971500000000, 0.0005647400000000, -0.0000261000000000 ] - [ -0.0005337500000000, 0.0004013900000000, -0.0000243200000000 ] - [ 0.0003966300000000, -0.0001658400000000, 0.0009851700000000 ] - [ 0.0003236700000000, -0.0004754400000000, 0.0004407700000000 ] - [ 0.0002493300000000, -0.0007516300000000, 0.0009864900000000 ] - [ 0.0003979100000000, -0.0004105600000000, 0.0004425800000000 ] - [ 0.0006913400000000, -0.0005883500000000, -0.0001935900000000 ] - [ 0.0004013900000000, -0.0005337500000000, -0.0000243200000000 ] - [ 0.0006486900000000, -0.0006304000000000, -0.0001959300000000 ] - [ 0.0005647400000000, -0.0005971500000000, -0.0000261000000000 ] - [ 0.0003042600000000, 0.0003042600000000, -0.0034305400000000 ] - [ -0.0005226400000000, -0.0004395300000000, -0.0002334300000000 ] - [ -0.0004395300000000, -0.0005226400000000, -0.0002334300000000 ] - [ -0.0005350600000000, -0.0005350600000000, -0.0001594900000000 ] - [ -0.0000946100000000, -0.0000946100000000, -0.0043802500000000 ] - [ -0.0006720900000000, -0.0004478200000000, -0.0001990000000000 ] - [ -0.0004478200000000, -0.0006720900000000, -0.0001990000000000 ] - [ -0.0005704700000000, -0.0005704700000000, -0.0001736200000000 ] - [ 0.0000919500000000, 0.0000780800000000, -0.0007906200000000 ] - [ 0.0004272800000000, -0.0004185400000000, -0.0002159000000000 ] - [ 0.0002531000000000, -0.0009127500000000, -0.0007920100000000 ] - [ 0.0005146800000000, -0.0005274000000000, -0.0002161300000000 ] - [ 0.0010146700000000, -0.0009098700000000, -0.0000327100000000 ] - [ 0.0002849800000000, -0.0006165300000000, -0.0001891700000000 ] - [ 0.0007208400000000, -0.0005075600000000, -0.0000313700000000 ] - [ 0.0004476800000000, -0.0004855000000000, -0.0001869200000000 ] - [ -0.0009127500000000, 0.0002531000000000, -0.0007920100000000 ] - [ 0.0000780800000000, 0.0000919500000000, -0.0007906200000000 ] - [ -0.0005274000000000, 0.0005146800000000, -0.0002161300000000 ] - [ -0.0004185400000000, 0.0004272800000000, -0.0002159000000000 ] - [ -0.0005075600000000, 0.0007208400000000, -0.0000313700000000 ] - [ -0.0009098700000000, 0.0010146700000000, -0.0000327100000000 ] - [ -0.0004855000000000, 0.0004476800000000, -0.0001869200000000 ] - [ -0.0006165300000000, 0.0002849800000000, -0.0001891700000000 ] - [ 0.0002584600000000, 0.0005072400000000, -0.0003366000000000 ] - [ 0.0008670800000000, 0.0008670800000000, -0.0006901400000000 ] - [ 0.0003897500000000, 0.0003897500000000, -0.0002653000000000 ] - [ 0.0005072400000000, 0.0002584600000000, -0.0003366000000000 ] - [ 0.0006011800000000, 0.0004922400000000, -0.0002388300000000 ] - [ -0.0063184500000000, -0.0063184500000000, -0.0025450200000000 ] - [ 0.0004624500000000, 0.0004624500000000, -0.0002371400000000 ] - [ 0.0004922400000000, 0.0006011800000000, -0.0002388300000000 ] - [ -0.0001653100000000, -0.0000752400000000, 0.0000917400000000 ] - [ 0.0011253400000000, -0.0025910400000000, -0.0004464900000000 ] - [ -0.0001426000000000, 0.0000359000000000, 0.0000916000000000 ] - [ 0.0005301100000000, 0.0005514300000000, 0.0004552800000000 ] - [ -0.0000712800000000, 0.0000422600000000, -0.0000925500000000 ] - [ 0.0000390800000000, 0.0004629700000000, -0.0004822100000000 ] - [ -0.0000779300000000, -0.0000594000000000, -0.0000925100000000 ] - [ 0.0002382200000000, -0.0006383900000000, -0.0005773000000000 ] - [ -0.0025910400000000, 0.0011253400000000, -0.0004464900000000 ] - [ 0.0005514300000000, 0.0005301100000000, 0.0004552800000000 ] - [ -0.0000752400000000, -0.0001653100000000, 0.0000917400000000 ] - [ 0.0000359000000000, -0.0001426000000000, 0.0000916000000000 ] - [ 0.0004629700000000, 0.0000390800000000, -0.0004822100000000 ] - [ -0.0006383900000000, 0.0002382200000000, -0.0005773000000000 ] - [ 0.0000422600000000, -0.0000712800000000, -0.0000925500000000 ] - [ -0.0000594000000000, -0.0000779300000000, -0.0000925100000000 ] - [ 0.0003005300000000, -0.0004635800000000, -0.0001805700000000 ] - [ -0.0001513000000000, -0.0001513000000000, -0.0005803200000000 ] - [ 0.0002652500000000, 0.0002652500000000, -0.0001305200000000 ] - [ -0.0004635800000000, 0.0003005300000000, -0.0001805700000000 ] - [ -0.0001640600000000, -0.0000093900000000, 0.0001931100000000 ] - [ 0.0006193200000000, 0.0006193200000000, 0.0011009300000000 ] - [ -0.0000543900000000, -0.0000543900000000, 0.0001294700000000 ] - [ -0.0000093900000000, -0.0001640600000000, 0.0001931100000000 ] - [ 0.0006996300000000, -0.0000656500000000, -0.0001702300000000 ] - [ -0.0013673000000000, -0.0005573900000000, -0.0012212000000000 ] - [ 0.0001406500000000, -0.0000325100000000, -0.0000782600000000 ] - [ -0.0000130700000000, 0.0000375000000000, -0.0001711300000000 ] - [ 0.0000646200000000, -0.0001868100000000, 0.0001813000000000 ] - [ 0.0005054000000000, -0.0010173800000000, 0.0014114200000000 ] - [ 0.0001044200000000, -0.0000228300000000, 0.0000783600000000 ] - [ 0.0000762200000000, 0.0001669200000000, 0.0001747300000000 ] - [ -0.0021564500000000, -0.0021564500000000, -0.0038326600000000 ] - [ -0.0000626700000000, 0.0000566100000000, -0.0001801900000000 ] - [ 0.0000566100000000, -0.0000626700000000, -0.0001801900000000 ] - [ 0.0001541300000000, 0.0001541300000000, -0.0001211200000000 ] - [ -0.0004338600000000, -0.0004338600000000, 0.0007741100000000 ] - [ 0.0002568900000000, -0.0001164800000000, 0.0001819300000000 ] - [ -0.0001164800000000, 0.0002568900000000, 0.0001819300000000 ] - [ 0.0002156500000000, 0.0002156500000000, 0.0001232700000000 ] - [ -0.0005573900000000, -0.0013673000000000, -0.0012212000000000 ] - [ 0.0000375000000000, -0.0000130700000000, -0.0001711300000000 ] - [ -0.0000656500000000, 0.0006996300000000, -0.0001702300000000 ] - [ -0.0000325100000000, 0.0001406500000000, -0.0000782600000000 ] - [ -0.0010173800000000, 0.0005054000000000, 0.0014114200000000 ] - [ 0.0001669200000000, 0.0000762200000000, 0.0001747300000000 ] - [ -0.0001868100000000, 0.0000646200000000, 0.0001813000000000 ] - [ -0.0000228300000000, 0.0001044200000000, 0.0000783600000000 ] - [ 0.0000703400000000, 0.0000797900000000, 0.0002435900000000 ] - [ -0.0009675900000000, -0.0009675900000000, 0.0022952400000000 ] - [ 0.0001027900000000, 0.0001027900000000, 0.0000683200000000 ] - [ 0.0000797900000000, 0.0000703400000000, 0.0002435900000000 ] - [ 0.0000453400000000, 0.0000474800000000, -0.0002440100000000 ] - [ -0.0390929600000000, -0.0390929600000000, -0.0870582100000000 ] - [ 0.0000999900000000, 0.0000999900000000, -0.0000679200000000 ] - [ 0.0000474800000000, 0.0000453400000000, -0.0002440100000000 ] - [ 0.0000079700000000, 0.0000079700000000, 0.0009293600000000 ] - [ -0.0001713500000000, 0.0001699300000000, 0.0005217500000000 ] - [ 0.0001699300000000, -0.0001713500000000, 0.0005217500000000 ] - [ 0.0000014300000000, 0.0000014300000000, 0.0002264800000000 ] - [ 0.0000359900000000, 0.0000359900000000, -0.0009798500000000 ] - [ 0.0001807000000000, -0.0001646100000000, -0.0005710200000000 ] - [ -0.0001646100000000, 0.0001807000000000, -0.0005710200000000 ] - [ -0.0000018000000000, -0.0000018000000000, -0.0002657100000000 ] - [ 0.0002929900000000, -0.0002145500000000, 0.0008472700000000 ] - [ -0.0001732900000000, -0.0001382100000000, 0.0003870200000000 ] - [ 0.0000333800000000, 0.0001332000000000, 0.0001016600000000 ] - [ -0.0000162400000000, 0.0001039000000000, 0.0000647600000000 ] - [ 0.0007821500000000, -0.0005134500000000, -0.0020668000000000 ] - [ 0.0011560600000000, -0.0003656900000000, -0.0006327100000000 ] - [ -0.0000364500000000, 0.0001055300000000, -0.0001025500000000 ] - [ 0.0000597000000000, 0.0001194300000000, -0.0000659700000000 ] - [ 0.0001332000000000, 0.0000333800000000, 0.0001016600000000 ] - [ -0.0002145500000000, 0.0002929900000000, 0.0008472700000000 ] - [ 0.0001039000000000, -0.0000162400000000, 0.0000647600000000 ] - [ -0.0001382100000000, -0.0001732900000000, 0.0003870200000000 ] - [ 0.0001055300000000, -0.0000364500000000, -0.0001025500000000 ] - [ -0.0005134500000000, 0.0007821500000000, -0.0020668000000000 ] - [ 0.0001194300000000, 0.0000597000000000, -0.0000659700000000 ] - [ -0.0003656900000000, 0.0011560600000000, -0.0006327100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001146300000000, -0.0003270600000000, 0.0003681600000000 ] - [ -0.0017464700000000, -0.0017267900000000, -0.0009228100000000 ] - [ -0.0002410100000000, -0.0004771400000000, 0.0003455800000000 ] - [ -0.0009133400000000, -0.0003519100000000, -0.0003269700000000 ] - [ -0.0002452700000000, -0.0003850900000000, 0.0002735700000000 ] - [ -0.0007157100000000, -0.0005518000000000, 0.0001628400000000 ] - [ -0.0003104900000000, -0.0004667900000000, 0.0002804700000000 ] - [ -0.0007895800000000, -0.0006204300000000, -0.0000368700000000 ] - [ 0.0000606000000000, 0.0006219300000000, 0.0007323500000000 ] - [ 0.0007335500000000, 0.0004981300000000, 0.0000597700000000 ] - [ -0.0007802400000000, -0.0007422200000000, 0.0013231200000000 ] - [ 0.0008603300000000, 0.0006469400000000, 0.0000369800000000 ] - [ 0.0001837500000000, 0.0003535300000000, 0.0004425400000000 ] - [ 0.0006646900000000, 0.0005084400000000, 0.0001237900000000 ] - [ 0.0002581000000000, 0.0004263100000000, 0.0002419700000000 ] - [ 0.0007302300000000, 0.0005898400000000, 0.0001301300000000 ] - [ 0.0015943900000000, 0.0008454200000000, 0.0027967500000000 ] - [ 0.0002243300000000, 0.0005049500000000, -0.0003439800000000 ] - [ -0.0005304300000000, 0.0003775200000000, 0.0002772700000000 ] - [ -0.0004203100000000, 0.0005429800000000, 0.0001659500000000 ] - [ -0.0009186400000000, 0.0007704400000000, -0.0002625600000000 ] - [ 0.0000256700000000, 0.0000214300000000, 0.0008410100000000 ] - [ -0.0005574400000000, 0.0004406200000000, 0.0001601100000000 ] - [ -0.0004071700000000, 0.0005055500000000, 0.0002620700000000 ] - [ 0.0005549500000000, -0.0004327600000000, 0.0002379000000000 ] - [ 0.0004459500000000, -0.0005976700000000, 0.0001268900000000 ] - [ 0.0012020300000000, -0.0004678900000000, 0.0007549700000000 ] - [ 0.0025594000000000, -0.0001377100000000, -0.0023741900000000 ] - [ 0.0005670900000000, -0.0004689900000000, 0.0001430100000000 ] - [ 0.0004182900000000, -0.0005343700000000, 0.0002445700000000 ] - [ 0.0010018800000000, -0.0009562900000000, -0.0004396400000000 ] - [ 0.0000624200000000, -0.0002064300000000, 0.0006636600000000 ] - [ -0.0001146300000000, -0.0003270600000000, -0.0003681600000000 ] - [ -0.0017464700000000, -0.0017267900000000, 0.0009228100000000 ] - [ -0.0002410100000000, -0.0004771400000000, -0.0003455800000000 ] - [ -0.0009133400000000, -0.0003519100000000, 0.0003269700000000 ] - [ -0.0002452700000000, -0.0003850900000000, -0.0002735700000000 ] - [ -0.0007157100000000, -0.0005518000000000, -0.0001628400000000 ] - [ -0.0003104900000000, -0.0004667900000000, -0.0002804700000000 ] - [ -0.0007895800000000, -0.0006204300000000, 0.0000368700000000 ] - [ 0.0005549500000000, -0.0004327600000000, -0.0002379000000000 ] - [ 0.0004459500000000, -0.0005976700000000, -0.0001268900000000 ] - [ 0.0012020300000000, -0.0004678900000000, -0.0007549700000000 ] - [ 0.0025594000000000, -0.0001377100000000, 0.0023741900000000 ] - [ 0.0005670900000000, -0.0004689900000000, -0.0001430100000000 ] - [ 0.0004182900000000, -0.0005343700000000, -0.0002445700000000 ] - [ 0.0010018800000000, -0.0009562900000000, 0.0004396400000000 ] - [ 0.0000624200000000, -0.0002064300000000, -0.0006636600000000 ] - [ 0.0015943900000000, 0.0008454200000000, -0.0027967500000000 ] - [ 0.0002243300000000, 0.0005049500000000, 0.0003439800000000 ] - [ -0.0005304300000000, 0.0003775200000000, -0.0002772700000000 ] - [ -0.0004203100000000, 0.0005429800000000, -0.0001659500000000 ] - [ -0.0009186400000000, 0.0007704400000000, 0.0002625600000000 ] - [ 0.0000256700000000, 0.0000214300000000, -0.0008410100000000 ] - [ -0.0005574400000000, 0.0004406200000000, -0.0001601100000000 ] - [ -0.0004071700000000, 0.0005055500000000, -0.0002620700000000 ] - [ 0.0000606000000000, 0.0006219300000000, -0.0007323500000000 ] - [ 0.0007335500000000, 0.0004981300000000, -0.0000597700000000 ] - [ -0.0007802400000000, -0.0007422200000000, -0.0013231200000000 ] - [ 0.0008603300000000, 0.0006469400000000, -0.0000369800000000 ] - [ 0.0001837500000000, 0.0003535300000000, -0.0004425400000000 ] - [ 0.0006646900000000, 0.0005084400000000, -0.0001237900000000 ] - [ 0.0002581000000000, 0.0004263100000000, -0.0002419700000000 ] - [ 0.0007302300000000, 0.0005898400000000, -0.0001301300000000 ] - [ -0.0233506200000000, 0.0000023400000000, 0.0000000000000000 ] - [ 0.0008124700000000, 0.0000504400000000, 0.0000000000000000 ] - [ -0.0002795800000000, -0.0000503600000000, 0.0000000000000000 ] - [ 0.0002406800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003191100000000, -0.0000001100000000, 0.0000000000000000 ] - [ 0.0004187000000000, 0.0000611200000000, 0.0000000000000000 ] - [ -0.0001283300000000, -0.0000611100000000, 0.0000000000000000 ] - [ 0.0001400600000000, 0.0000001000000000, 0.0000000000000000 ] - [ 0.0006744900000000, 0.0006741100000000, 0.0000000000000000 ] - [ 0.0006747300000000, -0.0015707900000000, 0.0000000000000000 ] - [ 0.0006786200000000, -0.0015859300000000, 0.0000000000000000 ] - [ 0.0006788800000000, 0.0006738900000000, 0.0000000000000000 ] - [ -0.0000088400000000, 0.0001357300000000, 0.0000000000000000 ] - [ -0.0000071400000000, -0.0001393300000000, 0.0000000000000000 ] - [ -0.0000088900000000, -0.0001391900000000, 0.0000000000000000 ] - [ -0.0000071900000000, 0.0001355700000000, 0.0000000000000000 ] - [ 0.0000596100000000, -0.0003347000000000, 0.0000000000000000 ] - [ -0.0003005400000000, 0.0001243300000000, 0.0000000000000000 ] - [ 0.0046038900000000, -0.0005069500000000, 0.0000000000000000 ] - [ -0.0012500600000000, -0.0004927800000000, 0.0000000000000000 ] - [ 0.0000587500000000, -0.0000777800000000, 0.0000000000000000 ] - [ -0.0001885200000000, -0.0000179500000000, 0.0000000000000000 ] - [ 0.0002442000000000, 0.0000352700000000, 0.0000000000000000 ] - [ -0.0003791000000000, -0.0002553700000000, 0.0000000000000000 ] - [ 0.0031000100000000, 0.0008089400000000, 0.0000000000000000 ] - [ -0.0007803100000000, 0.0001088800000000, 0.0000000000000000 ] - [ 0.0006177300000000, 0.0002961800000000, 0.0000000000000000 ] - [ -0.0002496300000000, -0.0001671100000000, 0.0000000000000000 ] - [ 0.0004216200000000, -0.0002232600000000, 0.0000000000000000 ] - [ -0.0002661300000000, 0.0000469100000000, 0.0000000000000000 ] - [ 0.0002236000000000, -0.0000140800000000, 0.0000000000000000 ] - [ -0.0000993700000000, -0.0000948900000000, 0.0000000000000000 ] - [ -0.0011045100000000, -0.0003480300000000, 0.0000000000000000 ] - [ 0.0044076200000000, -0.0001693700000000, 0.0000000000000000 ] - [ -0.0001520300000000, 0.0002747400000000, 0.0000000000000000 ] - [ 0.0002070800000000, -0.0001865200000000, 0.0000000000000000 ] - [ -0.0002293200000000, -0.0001071800000000, 0.0000000000000000 ] - [ 0.0003876400000000, 0.0001847900000000, 0.0000000000000000 ] - [ -0.0000389100000000, 0.0001311300000000, 0.0000000000000000 ] - [ 0.0002063400000000, 0.0000706900000000, 0.0000000000000000 ] - [ -0.0003979600000000, -0.0000187700000000, 0.0000000000000000 ] - [ 0.0004649500000000, 0.0004454400000000, 0.0000000000000000 ] - [ -0.0009332600000000, 0.0002594400000000, 0.0000000000000000 ] - [ 0.0029028800000000, 0.0008535200000000, 0.0000000000000000 ] - [ -0.0002474100000000, 0.0000532700000000, 0.0000000000000000 ] - [ 0.0000737100000000, 0.0001353900000000, 0.0000000000000000 ] - [ -0.0004145600000000, 0.0001963700000000, 0.0000000000000000 ] - [ 0.0002694100000000, -0.0000766600000000, 0.0000000000000000 ] - [ 0.0007473700000000, 0.0006264500000000, -0.0002982700000000 ] - [ -0.0002795900000000, -0.0002871400000000, 0.0000124300000000 ] - [ 0.0007427000000000, 0.0006230200000000, 0.0002955600000000 ] - [ -0.0002801600000000, -0.0002876700000000, -0.0000110800000000 ] - [ 0.0007473700000000, 0.0006264500000000, 0.0002982700000000 ] - [ -0.0002795900000000, -0.0002871400000000, -0.0000124300000000 ] - [ 0.0007427000000000, 0.0006230200000000, -0.0002955600000000 ] - [ -0.0002801600000000, -0.0002876700000000, 0.0000110800000000 ] - [ -0.0005767700000000, 0.0007786600000000, 0.0018699600000000 ] - [ -0.0005782800000000, 0.0007779300000000, -0.0018594300000000 ] - [ -0.0000262000000000, 0.0000229000000000, 0.0000978600000000 ] - [ -0.0000264400000000, 0.0000231600000000, -0.0000998800000000 ] - [ -0.0005767700000000, 0.0007786600000000, -0.0018699600000000 ] - [ -0.0005782800000000, 0.0007779300000000, 0.0018594300000000 ] - [ -0.0000262000000000, 0.0000229000000000, -0.0000978600000000 ] - [ -0.0000264400000000, 0.0000231600000000, 0.0000998800000000 ] - [ -0.0001223700000000, -0.0003879200000000, 0.0003126800000000 ] - [ -0.0000801900000000, 0.0003822000000000, -0.0003698500000000 ] - [ -0.0000779800000000, 0.0003839000000000, 0.0003726600000000 ] - [ -0.0001242200000000, -0.0003868200000000, -0.0003121500000000 ] - [ -0.0001223700000000, -0.0003879200000000, -0.0003126800000000 ] - [ -0.0000801900000000, 0.0003822000000000, 0.0003698500000000 ] - [ -0.0000779800000000, 0.0003839000000000, -0.0003726600000000 ] - [ -0.0001242200000000, -0.0003868200000000, 0.0003121500000000 ] - [ 0.0022211700000000, 0.0000047600000000, -0.0000071200000000 ] - [ -0.0007178800000000, -0.0000812600000000, 0.0000005300000000 ] - [ 0.0001853900000000, 0.0000242500000000, 0.0000001900000000 ] - [ -0.0001766600000000, 0.0000206700000000, 0.0000003000000000 ] - [ 0.0022211700000000, 0.0000047600000000, 0.0000071200000000 ] - [ -0.0007178800000000, -0.0000812600000000, -0.0000005300000000 ] - [ 0.0001853900000000, 0.0000242500000000, -0.0000001900000000 ] - [ -0.0001766600000000, 0.0000206700000000, -0.0000003000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004322900000000, -0.0004452200000000, 0.0001120600000000 ] - [ -0.0007887900000000, 0.0014666300000000, 0.0006492800000000 ] - [ -0.0004728900000000, -0.0005227800000000, 0.0001116900000000 ] - [ -0.0007524900000000, -0.0007571200000000, -0.0002540500000000 ] - [ -0.0005351000000000, -0.0005253100000000, 0.0002931000000000 ] - [ -0.0002965800000000, -0.0010126100000000, 0.0006807500000000 ] - [ -0.0005038800000000, -0.0004505300000000, 0.0002925400000000 ] - [ -0.0001455900000000, -0.0001619700000000, 0.0007785400000000 ] - [ 0.0007524900000000, 0.0007571200000000, -0.0002540500000000 ] - [ 0.0004728900000000, 0.0005227800000000, 0.0001116900000000 ] - [ 0.0007887900000000, -0.0014666300000000, 0.0006492800000000 ] - [ 0.0004322900000000, 0.0004452200000000, 0.0001120600000000 ] - [ 0.0001455900000000, 0.0001619700000000, 0.0007785400000000 ] - [ 0.0005038800000000, 0.0004505300000000, 0.0002925400000000 ] - [ 0.0002965800000000, 0.0010126100000000, 0.0006807500000000 ] - [ 0.0005351000000000, 0.0005253100000000, 0.0002931000000000 ] - [ 0.0014666300000000, 0.0007887900000000, 0.0006492800000000 ] - [ -0.0007571200000000, 0.0007524900000000, -0.0002540500000000 ] - [ -0.0004452200000000, 0.0004322900000000, 0.0001120600000000 ] - [ -0.0005227800000000, 0.0004728900000000, 0.0001116900000000 ] - [ -0.0010126100000000, 0.0002965800000000, 0.0006807500000000 ] - [ -0.0001619700000000, 0.0001455900000000, 0.0007785400000000 ] - [ -0.0005253100000000, 0.0005351000000000, 0.0002931000000000 ] - [ -0.0004505300000000, 0.0005038800000000, 0.0002925400000000 ] - [ 0.0005227800000000, -0.0004728900000000, 0.0001116900000000 ] - [ 0.0004452200000000, -0.0004322900000000, 0.0001120600000000 ] - [ 0.0007571200000000, -0.0007524900000000, -0.0002540500000000 ] - [ -0.0014666300000000, -0.0007887900000000, 0.0006492800000000 ] - [ 0.0004505300000000, -0.0005038800000000, 0.0002925400000000 ] - [ 0.0005253100000000, -0.0005351000000000, 0.0002931000000000 ] - [ 0.0001619700000000, -0.0001455900000000, 0.0007785400000000 ] - [ 0.0010126100000000, -0.0002965800000000, 0.0006807500000000 ] - [ -0.0005425400000000, -0.0005295100000000, -0.0002900000000000 ] - [ -0.0001887500000000, -0.0024369100000000, 0.0002587100000000 ] - [ -0.0005008300000000, -0.0004507900000000, -0.0002911300000000 ] - [ -0.0002246600000000, -0.0002166500000000, -0.0006505000000000 ] - [ -0.0004374100000000, -0.0004471600000000, -0.0001111300000000 ] - [ -0.0006772200000000, 0.0000482800000000, 0.0002742000000000 ] - [ -0.0004691600000000, -0.0005227600000000, -0.0001109000000000 ] - [ -0.0008270300000000, -0.0008116100000000, 0.0003728600000000 ] - [ 0.0004507900000000, -0.0005008300000000, -0.0002911300000000 ] - [ 0.0005295100000000, -0.0005425400000000, -0.0002900000000000 ] - [ 0.0002166500000000, -0.0002246600000000, -0.0006505000000000 ] - [ 0.0024369100000000, -0.0001887500000000, 0.0002587100000000 ] - [ 0.0005227600000000, -0.0004691600000000, -0.0001109000000000 ] - [ 0.0004471600000000, -0.0004374100000000, -0.0001111300000000 ] - [ 0.0008116100000000, -0.0008270300000000, 0.0003728600000000 ] - [ -0.0000482800000000, -0.0006772200000000, 0.0002742000000000 ] - [ -0.0024369100000000, 0.0001887500000000, 0.0002587100000000 ] - [ -0.0002166500000000, 0.0002246600000000, -0.0006505000000000 ] - [ -0.0005295100000000, 0.0005425400000000, -0.0002900000000000 ] - [ -0.0004507900000000, 0.0005008300000000, -0.0002911300000000 ] - [ 0.0000482800000000, 0.0006772200000000, 0.0002742000000000 ] - [ -0.0008116100000000, 0.0008270300000000, 0.0003728600000000 ] - [ -0.0004471600000000, 0.0004374100000000, -0.0001111300000000 ] - [ -0.0005227600000000, 0.0004691600000000, -0.0001109000000000 ] - [ 0.0002246600000000, 0.0002166500000000, -0.0006505000000000 ] - [ 0.0005008300000000, 0.0004507900000000, -0.0002911300000000 ] - [ 0.0001887500000000, 0.0024369100000000, 0.0002587100000000 ] - [ 0.0005425400000000, 0.0005295100000000, -0.0002900000000000 ] - [ 0.0008270300000000, 0.0008116100000000, 0.0003728600000000 ] - [ 0.0004691600000000, 0.0005227600000000, -0.0001109000000000 ] - [ 0.0006772200000000, -0.0000482800000000, 0.0002742000000000 ] - [ 0.0004374100000000, 0.0004471600000000, -0.0001111300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108823600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002634100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002634100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000926000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037004700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002667000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002667000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000934500000000 ] - [ -0.0000039200000000, -0.0000020200000000, -0.0003406300000000 ] - [ 0.0000020200000000, -0.0000039200000000, -0.0003406300000000 ] - [ -0.0000020200000000, 0.0000039200000000, -0.0003406300000000 ] - [ 0.0000039200000000, 0.0000020200000000, -0.0003406300000000 ] - [ 0.0000010000000000, 0.0000008700000000, 0.0003255400000000 ] - [ -0.0000008700000000, 0.0000010000000000, 0.0003255400000000 ] - [ 0.0000008700000000, -0.0000010000000000, 0.0003255400000000 ] - [ -0.0000010000000000, -0.0000008700000000, 0.0003255400000000 ] - [ -0.0000738500000000, -0.0000728000000000, 0.0002765400000000 ] - [ -0.0000741300000000, -0.0000734200000000, 0.0001481400000000 ] - [ -0.0000723700000000, -0.0000764100000000, 0.0026161500000000 ] - [ -0.0000757600000000, -0.0000741100000000, 0.0005595600000000 ] - [ -0.0000739700000000, -0.0000741900000000, -0.0002815300000000 ] - [ -0.0000740600000000, -0.0000739100000000, -0.0001469900000000 ] - [ -0.0000783800000000, -0.0000714400000000, -0.0010202200000000 ] - [ -0.0000727500000000, -0.0000736200000000, -0.0004592500000000 ] - [ 0.0000764100000000, -0.0000723700000000, 0.0026161500000000 ] - [ 0.0000728000000000, -0.0000738500000000, 0.0002765400000000 ] - [ 0.0000741100000000, -0.0000757600000000, 0.0005595600000000 ] - [ 0.0000734200000000, -0.0000741300000000, 0.0001481400000000 ] - [ 0.0000714400000000, -0.0000783800000000, -0.0010202200000000 ] - [ 0.0000741900000000, -0.0000739700000000, -0.0002815300000000 ] - [ 0.0000736200000000, -0.0000727500000000, -0.0004592500000000 ] - [ 0.0000739100000000, -0.0000740600000000, -0.0001469900000000 ] - [ 0.0000757600000000, 0.0000741100000000, 0.0005595600000000 ] - [ 0.0000723700000000, 0.0000764100000000, 0.0026161500000000 ] - [ 0.0000741300000000, 0.0000734200000000, 0.0001481400000000 ] - [ 0.0000738500000000, 0.0000728000000000, 0.0002765400000000 ] - [ 0.0000727500000000, 0.0000736200000000, -0.0004592500000000 ] - [ 0.0000783800000000, 0.0000714400000000, -0.0010202200000000 ] - [ 0.0000740600000000, 0.0000739100000000, -0.0001469900000000 ] - [ 0.0000739700000000, 0.0000741900000000, -0.0002815300000000 ] - [ -0.0000734200000000, 0.0000741300000000, 0.0001481400000000 ] - [ -0.0000741100000000, 0.0000757600000000, 0.0005595600000000 ] - [ -0.0000728000000000, 0.0000738500000000, 0.0002765400000000 ] - [ -0.0000764100000000, 0.0000723700000000, 0.0026161500000000 ] - [ -0.0000739100000000, 0.0000740600000000, -0.0001469900000000 ] - [ -0.0000736200000000, 0.0000727500000000, -0.0004592500000000 ] - [ -0.0000741900000000, 0.0000739700000000, -0.0002815300000000 ] - [ -0.0000714400000000, 0.0000783800000000, -0.0010202200000000 ] - [ 0.0008761900000000, 0.0007909600000000, -0.0006052200000000 ] - [ 0.0000436700000000, 0.0000457000000000, -0.0000014000000000 ] - [ -0.0008761900000000, -0.0007909600000000, -0.0006052200000000 ] - [ -0.0000436700000000, -0.0000457000000000, -0.0000014000000000 ] - [ -0.0008783800000000, -0.0007943100000000, -0.0005953100000000 ] - [ -0.0000445200000000, -0.0000465400000000, -0.0000022700000000 ] - [ 0.0008783800000000, 0.0007943100000000, -0.0005953100000000 ] - [ 0.0000445200000000, 0.0000465400000000, -0.0000022700000000 ] - [ 0.0007909600000000, -0.0008761900000000, -0.0006052200000000 ] - [ -0.0007909600000000, 0.0008761900000000, -0.0006052200000000 ] - [ 0.0000457000000000, -0.0000436700000000, -0.0000014000000000 ] - [ -0.0000457000000000, 0.0000436700000000, -0.0000014000000000 ] - [ -0.0007943100000000, 0.0008783800000000, -0.0005953100000000 ] - [ 0.0007943100000000, -0.0008783800000000, -0.0005953100000000 ] - [ -0.0000465400000000, 0.0000445200000000, -0.0000022700000000 ] - [ 0.0000465400000000, -0.0000445200000000, -0.0000022700000000 ] - [ 0.0002451000000000, 0.0002877900000000, -0.0000396900000000 ] - [ -0.0002877900000000, 0.0002451000000000, -0.0000396900000000 ] - [ 0.0002877900000000, -0.0002451000000000, -0.0000396900000000 ] - [ -0.0002451000000000, -0.0002877900000000, -0.0000396900000000 ] - [ -0.0002454400000000, -0.0002886900000000, -0.0000363400000000 ] - [ 0.0002886900000000, -0.0002454400000000, -0.0000363400000000 ] - [ -0.0002886900000000, 0.0002454400000000, -0.0000363400000000 ] - [ 0.0002454400000000, 0.0002886900000000, -0.0000363400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015304900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000008500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000008500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000006800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013556600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000021500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000021500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000015300000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008207400000000, -0.0002942600000000, -0.0001708200000000 ] - [ -0.0007010900000000, -0.0009380900000000, 0.0002795300000000 ] - [ -0.0007965000000000, -0.0008763500000000, -0.0001351000000000 ] - [ -0.0004481200000000, 0.0000488500000000, 0.0005935700000000 ] - [ -0.0005216100000000, -0.0003724000000000, 0.0002945700000000 ] - [ -0.0010421400000000, -0.0010154700000000, -0.0004934400000000 ] - [ -0.0005897500000000, -0.0006338900000000, 0.0001849400000000 ] - [ -0.0004852700000000, -0.0002897000000000, 0.0001402400000000 ] - [ 0.0036474300000000, 0.0022528200000000, -0.0018863500000000 ] - [ 0.0000289500000000, 0.0005504900000000, 0.0000672900000000 ] - [ 0.0006936900000000, 0.0006033900000000, 0.0001868300000000 ] - [ 0.0003006700000000, 0.0004066400000000, 0.0002850200000000 ] - [ 0.0010957500000000, 0.0006647200000000, -0.0003033400000000 ] - [ 0.0001615900000000, 0.0004129800000000, 0.0003875700000000 ] - [ 0.0007470200000000, 0.0005683800000000, 0.0000145300000000 ] - [ 0.0002871000000000, 0.0003901000000000, 0.0003465800000000 ] - [ -0.0001499700000000, 0.0005844100000000, 0.0001969100000000 ] - [ -0.0006875500000000, 0.0004952900000000, 0.0001616500000000 ] - [ 0.0013446800000000, 0.0003945300000000, 0.0006891500000000 ] - [ -0.0009260500000000, 0.0005974000000000, 0.0000929100000000 ] - [ -0.0002303600000000, 0.0005042100000000, 0.0003170200000000 ] - [ -0.0006655800000000, 0.0004983900000000, 0.0001541900000000 ] - [ 0.0005618100000000, -0.0001754600000000, 0.0011523200000000 ] - [ -0.0008730400000000, 0.0006627800000000, -0.0000375500000000 ] - [ 0.0031523000000000, -0.0015396000000000, -0.0012231900000000 ] - [ -0.0003248300000000, -0.0002092300000000, 0.0008266000000000 ] - [ 0.0005620500000000, -0.0005024600000000, 0.0001167700000000 ] - [ 0.0003863700000000, -0.0004730200000000, 0.0002710700000000 ] - [ 0.0003638200000000, -0.0003651000000000, 0.0006342300000000 ] - [ 0.0002142300000000, -0.0004328900000000, 0.0001965100000000 ] - [ 0.0005183600000000, -0.0005126700000000, 0.0002059800000000 ] - [ 0.0004100600000000, -0.0004877600000000, 0.0002327500000000 ] - [ -0.0008207400000000, -0.0002942600000000, 0.0001708200000000 ] - [ -0.0007010900000000, -0.0009380900000000, -0.0002795300000000 ] - [ -0.0007965000000000, -0.0008763500000000, 0.0001351000000000 ] - [ -0.0004481200000000, 0.0000488500000000, -0.0005935700000000 ] - [ -0.0005216100000000, -0.0003724000000000, -0.0002945700000000 ] - [ -0.0010421400000000, -0.0010154700000000, 0.0004934400000000 ] - [ -0.0005897500000000, -0.0006338900000000, -0.0001849400000000 ] - [ -0.0004852700000000, -0.0002897000000000, -0.0001402400000000 ] - [ 0.0031523000000000, -0.0015396000000000, 0.0012231900000000 ] - [ -0.0003248300000000, -0.0002092300000000, -0.0008266000000000 ] - [ 0.0005620500000000, -0.0005024600000000, -0.0001167700000000 ] - [ 0.0003863700000000, -0.0004730200000000, -0.0002710700000000 ] - [ 0.0003638200000000, -0.0003651000000000, -0.0006342300000000 ] - [ 0.0002142300000000, -0.0004328900000000, -0.0001965100000000 ] - [ 0.0005183600000000, -0.0005126700000000, -0.0002059800000000 ] - [ 0.0004100600000000, -0.0004877600000000, -0.0002327500000000 ] - [ -0.0001499700000000, 0.0005844100000000, -0.0001969100000000 ] - [ -0.0006875500000000, 0.0004952900000000, -0.0001616500000000 ] - [ 0.0013446800000000, 0.0003945300000000, -0.0006891500000000 ] - [ -0.0009260500000000, 0.0005974000000000, -0.0000929100000000 ] - [ -0.0002303600000000, 0.0005042100000000, -0.0003170200000000 ] - [ -0.0006655800000000, 0.0004983900000000, -0.0001541900000000 ] - [ 0.0005618100000000, -0.0001754600000000, -0.0011523200000000 ] - [ -0.0008730400000000, 0.0006627800000000, 0.0000375500000000 ] - [ 0.0036474300000000, 0.0022528200000000, 0.0018863500000000 ] - [ 0.0000289500000000, 0.0005504900000000, -0.0000672900000000 ] - [ 0.0006936900000000, 0.0006033900000000, -0.0001868300000000 ] - [ 0.0003006700000000, 0.0004066400000000, -0.0002850200000000 ] - [ 0.0010957500000000, 0.0006647200000000, 0.0003033400000000 ] - [ 0.0001615900000000, 0.0004129800000000, -0.0003875700000000 ] - [ 0.0007470200000000, 0.0005683800000000, -0.0000145300000000 ] - [ 0.0002871000000000, 0.0003901000000000, -0.0003465800000000 ] - [ 0.0001328200000000, -0.0001842300000000, 0.0000000000000000 ] - [ -0.0002254400000000, 0.0000931900000000, 0.0000000000000000 ] - [ 0.0043285700000000, -0.0007336000000000, 0.0000000000000000 ] - [ -0.0011792000000000, -0.0003721500000000, 0.0000000000000000 ] - [ 0.0001320100000000, -0.0001217400000000, 0.0000000000000000 ] - [ -0.0001130300000000, 0.0000208100000000, 0.0000000000000000 ] - [ 0.0003150800000000, 0.0001503000000000, 0.0000000000000000 ] - [ -0.0003029700000000, -0.0000604200000000, 0.0000000000000000 ] - [ 0.0030280000000000, -0.0003896300000000, 0.0000000000000000 ] - [ -0.0008543600000000, -0.0002586400000000, 0.0000000000000000 ] - [ 0.0005421100000000, -0.0004197600000000, 0.0000000000000000 ] - [ -0.0003235100000000, 0.0001993300000000, 0.0000000000000000 ] - [ 0.0003456300000000, 0.0001097900000000, 0.0000000000000000 ] - [ -0.0003400500000000, -0.0000031200000000, 0.0000000000000000 ] - [ 0.0001488800000000, -0.0001807500000000, 0.0000000000000000 ] - [ -0.0001729500000000, 0.0000566100000000, 0.0000000000000000 ] - [ -0.0277619000000000, -0.0042849500000000, 0.0000000000000000 ] - [ 0.0007818100000000, -0.0000978600000000, 0.0000000000000000 ] - [ -0.0004048300000000, -0.0000978400000000, 0.0000000000000000 ] - [ 0.0001717800000000, -0.0000623500000000, 0.0000000000000000 ] - [ -0.0008545400000000, -0.0003185800000000, 0.0000000000000000 ] - [ 0.0003466500000000, -0.0000513800000000, 0.0000000000000000 ] - [ -0.0003192200000000, -0.0000512000000000, 0.0000000000000000 ] - [ 0.0001272500000000, -0.0000427800000000, 0.0000000000000000 ] - [ -0.0012264000000000, 0.0012460900000000, 0.0000000000000000 ] - [ 0.0005875900000000, -0.0002098000000000, 0.0000000000000000 ] - [ -0.0012255600000000, -0.0018089200000000, 0.0000000000000000 ] - [ 0.0005875200000000, 0.0000626300000000, 0.0000000000000000 ] - [ -0.0004322100000000, 0.0000728300000000, 0.0000000000000000 ] - [ 0.0003706100000000, -0.0001402700000000, 0.0000000000000000 ] - [ -0.0004315300000000, -0.0000266700000000, 0.0000000000000000 ] - [ 0.0003704100000000, -0.0000581000000000, 0.0000000000000000 ] - [ 0.0002352700000000, -0.0006528300000000, 0.0000000000000000 ] - [ 0.0003432300000000, 0.0004074700000000, 0.0000000000000000 ] - [ 0.0017066800000000, 0.0033103200000000, 0.0000000000000000 ] - [ 0.0011765200000000, -0.0006508900000000, 0.0000000000000000 ] - [ 0.0000203900000000, -0.0000612900000000, 0.0000000000000000 ] - [ 0.0002883300000000, 0.0002656100000000, 0.0000000000000000 ] - [ 0.0001773600000000, 0.0003115900000000, 0.0000000000000000 ] - [ 0.0002549300000000, -0.0000612900000000, 0.0000000000000000 ] - [ 0.0038775200000000, -0.0012515500000000, 0.0000000000000000 ] - [ 0.0038374800000000, 0.0017960100000000, 0.0000000000000000 ] - [ -0.0000199700000000, 0.0002095300000000, 0.0000000000000000 ] - [ -0.0000188800000000, -0.0000614000000000, 0.0000000000000000 ] - [ 0.0000944300000000, -0.0000723900000000, 0.0000000000000000 ] - [ 0.0000955800000000, 0.0000263700000000, 0.0000000000000000 ] - [ -0.0000515500000000, 0.0001402800000000, 0.0000000000000000 ] - [ -0.0000508600000000, 0.0000585100000000, 0.0000000000000000 ] - [ 0.0011574300000000, 0.0009295400000000, 0.0018426100000000 ] - [ 0.0001895200000000, 0.0002033600000000, -0.0003863800000000 ] - [ -0.0003582600000000, -0.0003393900000000, 0.0002865300000000 ] - [ 0.0003068300000000, 0.0003049700000000, -0.0001650100000000 ] - [ 0.0011574300000000, 0.0009295400000000, -0.0018426100000000 ] - [ 0.0001895200000000, 0.0002033600000000, 0.0003863800000000 ] - [ -0.0003582600000000, -0.0003393900000000, -0.0002865300000000 ] - [ 0.0003068300000000, 0.0003049700000000, 0.0001650100000000 ] - [ -0.0000844100000000, 0.0000977400000000, -0.0000940400000000 ] - [ 0.0001174800000000, -0.0001196800000000, 0.0000219500000000 ] - [ -0.0017901600000000, 0.0022600300000000, -0.0034423100000000 ] - [ 0.0005498200000000, -0.0005770800000000, 0.0003579900000000 ] - [ -0.0000844100000000, 0.0000977400000000, 0.0000940400000000 ] - [ 0.0001174800000000, -0.0001196800000000, -0.0000219500000000 ] - [ -0.0017901600000000, 0.0022600300000000, 0.0034423100000000 ] - [ 0.0005498200000000, -0.0005770800000000, -0.0003579900000000 ] - [ -0.0008454400000000, -0.0008625800000000, -0.0013380700000000 ] - [ 0.0005501600000000, 0.0000701300000000, 0.0001168900000000 ] - [ -0.0002259800000000, 0.0002990700000000, -0.0000533100000000 ] - [ 0.0002393700000000, -0.0000858600000000, 0.0000515700000000 ] - [ -0.0008454400000000, -0.0008625800000000, 0.0013380700000000 ] - [ 0.0005501600000000, 0.0000701300000000, -0.0001168900000000 ] - [ -0.0002259800000000, 0.0002990700000000, 0.0000533100000000 ] - [ 0.0002393700000000, -0.0000858600000000, -0.0000515700000000 ] - [ -0.0001637300000000, 0.0002177300000000, 0.0000354200000000 ] - [ 0.0001517200000000, -0.0000778900000000, -0.0000474200000000 ] - [ 0.0002131300000000, -0.0009153200000000, 0.0023826500000000 ] - [ 0.0007215300000000, 0.0002027700000000, -0.0003797400000000 ] - [ -0.0001637300000000, 0.0002177300000000, -0.0000354200000000 ] - [ 0.0001517200000000, -0.0000778900000000, 0.0000474200000000 ] - [ 0.0002131300000000, -0.0009153200000000, -0.0023826500000000 ] - [ 0.0007215300000000, 0.0002027700000000, 0.0003797400000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001521100000000, -0.0006778100000000, 0.0005766000000000 ] - [ -0.0002760700000000, -0.0000353400000000, 0.0001225300000000 ] - [ -0.0001776000000000, -0.0000986000000000, 0.0005406200000000 ] - [ -0.0005273000000000, -0.0010255900000000, -0.0001887500000000 ] - [ -0.0004510600000000, -0.0006010900000000, 0.0001128600000000 ] - [ 0.0000641800000000, 0.0000385500000000, 0.0008955700000000 ] - [ -0.0003833000000000, -0.0003396400000000, 0.0002224300000000 ] - [ -0.0004896500000000, -0.0006855300000000, 0.0002657900000000 ] - [ -0.0027500600000000, -0.0013797000000000, 0.0024207800000000 ] - [ 0.0009448500000000, 0.0004249200000000, 0.0003363700000000 ] - [ 0.0002797100000000, 0.0003704900000000, 0.0002204900000000 ] - [ 0.0006742500000000, 0.0005680000000000, 0.0001205000000000 ] - [ -0.0001223700000000, 0.0003104300000000, 0.0007095200000000 ] - [ 0.0008129400000000, 0.0005615200000000, 0.0000190300000000 ] - [ 0.0002257300000000, 0.0004048900000000, 0.0003933500000000 ] - [ 0.0006875100000000, 0.0005844100000000, 0.0000593900000000 ] - [ -0.0008237100000000, 0.0003880700000000, 0.0002111500000000 ] - [ -0.0002873500000000, 0.0004801400000000, 0.0002437900000000 ] - [ -0.0023179000000000, 0.0005809700000000, -0.0002717300000000 ] - [ -0.0000480600000000, 0.0003765800000000, 0.0003132100000000 ] - [ -0.0007438000000000, 0.0004694700000000, 0.0000895200000000 ] - [ -0.0003075300000000, 0.0004748200000000, 0.0002542100000000 ] - [ -0.0015361500000000, 0.0011489400000000, -0.0007454100000000 ] - [ -0.0001000000000000, 0.0003104100000000, 0.0004451100000000 ] - [ -0.0020405000000000, 0.0005785500000000, 0.0017248900000000 ] - [ 0.0013042900000000, -0.0007681600000000, -0.0004259500000000 ] - [ 0.0004128700000000, -0.0004726200000000, 0.0002886000000000 ] - [ 0.0005873500000000, -0.0005012600000000, 0.0001346900000000 ] - [ 0.0006128900000000, -0.0006106200000000, -0.0002308100000000 ] - [ 0.0007586600000000, -0.0005395400000000, 0.0002114800000000 ] - [ 0.0004568500000000, -0.0004619700000000, 0.0001991100000000 ] - [ 0.0005651000000000, -0.0004879200000000, 0.0001712000000000 ] - [ -0.0001521100000000, -0.0006778100000000, -0.0005766000000000 ] - [ -0.0002760700000000, -0.0000353400000000, -0.0001225300000000 ] - [ -0.0001776000000000, -0.0000986000000000, -0.0005406200000000 ] - [ -0.0005273000000000, -0.0010255900000000, 0.0001887500000000 ] - [ -0.0004510600000000, -0.0006010900000000, -0.0001128600000000 ] - [ 0.0000641800000000, 0.0000385500000000, -0.0008955700000000 ] - [ -0.0003833000000000, -0.0003396400000000, -0.0002224300000000 ] - [ -0.0004896500000000, -0.0006855300000000, -0.0002657900000000 ] - [ -0.0020405000000000, 0.0005785500000000, -0.0017248900000000 ] - [ 0.0013042900000000, -0.0007681600000000, 0.0004259500000000 ] - [ 0.0004128700000000, -0.0004726200000000, -0.0002886000000000 ] - [ 0.0005873500000000, -0.0005012600000000, -0.0001346900000000 ] - [ 0.0006128900000000, -0.0006106200000000, 0.0002308100000000 ] - [ 0.0007586600000000, -0.0005395400000000, -0.0002114800000000 ] - [ 0.0004568500000000, -0.0004619700000000, -0.0001991100000000 ] - [ 0.0005651000000000, -0.0004879200000000, -0.0001712000000000 ] - [ -0.0008237100000000, 0.0003880700000000, -0.0002111500000000 ] - [ -0.0002873500000000, 0.0004801400000000, -0.0002437900000000 ] - [ -0.0023179000000000, 0.0005809700000000, 0.0002717300000000 ] - [ -0.0000480600000000, 0.0003765800000000, -0.0003132100000000 ] - [ -0.0007438000000000, 0.0004694700000000, -0.0000895200000000 ] - [ -0.0003075300000000, 0.0004748200000000, -0.0002542100000000 ] - [ -0.0015361500000000, 0.0011489400000000, 0.0007454100000000 ] - [ -0.0001000000000000, 0.0003104100000000, -0.0004451100000000 ] - [ -0.0027500600000000, -0.0013797000000000, -0.0024207800000000 ] - [ 0.0009448500000000, 0.0004249200000000, -0.0003363700000000 ] - [ 0.0002797100000000, 0.0003704900000000, -0.0002204900000000 ] - [ 0.0006742500000000, 0.0005680000000000, -0.0001205000000000 ] - [ -0.0001223700000000, 0.0003104300000000, -0.0007095200000000 ] - [ 0.0008129400000000, 0.0005615200000000, -0.0000190300000000 ] - [ 0.0002257300000000, 0.0004048900000000, -0.0003933500000000 ] - [ 0.0006875100000000, 0.0005844100000000, -0.0000593900000000 ] - [ -0.0001342800000000, 0.0001833000000000, 0.0000000000000000 ] - [ 0.0002265800000000, -0.0000929700000000, 0.0000000000000000 ] - [ -0.0046831400000000, 0.0009313000000000, 0.0000000000000000 ] - [ 0.0011747300000000, 0.0003690300000000, 0.0000000000000000 ] - [ -0.0001325600000000, 0.0001209500000000, 0.0000000000000000 ] - [ 0.0001137600000000, -0.0000206800000000, 0.0000000000000000 ] - [ -0.0003165900000000, -0.0001496500000000, 0.0000000000000000 ] - [ 0.0003042000000000, 0.0000608200000000, 0.0000000000000000 ] - [ -0.0029750700000000, 0.0002852400000000, 0.0000000000000000 ] - [ 0.0008583300000000, 0.0002620800000000, 0.0000000000000000 ] - [ -0.0005405200000000, 0.0004201400000000, 0.0000000000000000 ] - [ 0.0003237200000000, -0.0002002400000000, 0.0000000000000000 ] - [ -0.0003453700000000, -0.0001100300000000, 0.0000000000000000 ] - [ 0.0003394600000000, 0.0000037500000000, 0.0000000000000000 ] - [ -0.0001490800000000, 0.0001810700000000, 0.0000000000000000 ] - [ 0.0001729100000000, -0.0000568500000000, 0.0000000000000000 ] - [ 0.0278050100000000, 0.0041951900000000, 0.0000000000000000 ] - [ -0.0009311900000000, -0.0000506400000000, 0.0000000000000000 ] - [ 0.0002564000000000, -0.0000504900000000, 0.0000000000000000 ] - [ -0.0003210900000000, -0.0000862900000000, 0.0000000000000000 ] - [ 0.0007068100000000, 0.0001691500000000, 0.0000000000000000 ] - [ -0.0004962500000000, -0.0000977200000000, 0.0000000000000000 ] - [ 0.0001708100000000, -0.0000970900000000, 0.0000000000000000 ] - [ -0.0002761200000000, -0.0001058500000000, 0.0000000000000000 ] - [ 0.0013856100000000, -0.0013873800000000, 0.0000000000000000 ] - [ -0.0004389200000000, 0.0000593600000000, 0.0000000000000000 ] - [ 0.0013866200000000, 0.0016570600000000, 0.0000000000000000 ] - [ -0.0004388800000000, -0.0002099800000000, 0.0000000000000000 ] - [ 0.0005811000000000, -0.0002211800000000, 0.0000000000000000 ] - [ -0.0002224200000000, -0.0000085700000000, 0.0000000000000000 ] - [ 0.0005816800000000, -0.0001220000000000, 0.0000000000000000 ] - [ -0.0002224600000000, -0.0000902800000000, 0.0000000000000000 ] - [ -0.0000892100000000, 0.0008021600000000, 0.0000000000000000 ] - [ -0.0001936200000000, -0.0002597200000000, 0.0000000000000000 ] - [ -0.0015568400000000, -0.0031354200000000, 0.0000000000000000 ] - [ -0.0010325800000000, 0.0008045400000000, 0.0000000000000000 ] - [ 0.0001273400000000, 0.0002104500000000, 0.0000000000000000 ] - [ -0.0001385500000000, -0.0001164600000000, 0.0000000000000000 ] - [ -0.0000296900000000, -0.0001633400000000, 0.0000000000000000 ] - [ -0.0001059800000000, 0.0002107700000000, 0.0000000000000000 ] - [ -0.0039882700000000, 0.0013822900000000, 0.0000000000000000 ] - [ -0.0040284800000000, -0.0016706200000000, 0.0000000000000000 ] - [ -0.0001297700000000, -0.0000596500000000, 0.0000000000000000 ] - [ -0.0001291400000000, 0.0002110200000000, 0.0000000000000000 ] - [ -0.0002447200000000, 0.0002213900000000, 0.0000000000000000 ] - [ -0.0002431700000000, 0.0001210100000000, 0.0000000000000000 ] - [ -0.0000981300000000, 0.0000087900000000, 0.0000000000000000 ] - [ -0.0000977700000000, 0.0000910200000000, 0.0000000000000000 ] - [ -0.0011515500000000, -0.0009256500000000, -0.0018378200000000 ] - [ -0.0001910300000000, -0.0002046200000000, 0.0003841900000000 ] - [ 0.0003596500000000, 0.0003409200000000, -0.0002866800000000 ] - [ -0.0003068900000000, -0.0003049000000000, 0.0001641700000000 ] - [ -0.0011515500000000, -0.0009256500000000, 0.0018378200000000 ] - [ -0.0001910300000000, -0.0002046200000000, -0.0003841900000000 ] - [ 0.0003596500000000, 0.0003409200000000, 0.0002866800000000 ] - [ -0.0003068900000000, -0.0003049000000000, -0.0001641700000000 ] - [ 0.0000826800000000, -0.0000967400000000, 0.0000947300000000 ] - [ -0.0001172600000000, 0.0001195100000000, -0.0000224100000000 ] - [ 0.0017752600000000, -0.0022488300000000, 0.0034447200000000 ] - [ -0.0005514400000000, 0.0005781600000000, -0.0003592300000000 ] - [ 0.0000826800000000, -0.0000967400000000, -0.0000947300000000 ] - [ -0.0001172600000000, 0.0001195100000000, 0.0000224100000000 ] - [ 0.0017752600000000, -0.0022488300000000, -0.0034447200000000 ] - [ -0.0005514400000000, 0.0005781600000000, 0.0003592300000000 ] - [ 0.0008385700000000, 0.0008643100000000, 0.0013422100000000 ] - [ -0.0005499300000000, -0.0000712200000000, -0.0001189400000000 ] - [ 0.0002252200000000, -0.0003005500000000, 0.0000540500000000 ] - [ -0.0002394600000000, 0.0000865800000000, -0.0000520800000000 ] - [ 0.0008385700000000, 0.0008643100000000, -0.0013422100000000 ] - [ -0.0005499300000000, -0.0000712200000000, 0.0001189400000000 ] - [ 0.0002252200000000, -0.0003005500000000, -0.0000540500000000 ] - [ -0.0002394600000000, 0.0000865800000000, 0.0000520800000000 ] - [ 0.0001645100000000, -0.0002168600000000, -0.0000350600000000 ] - [ -0.0001524300000000, 0.0000779100000000, 0.0000471700000000 ] - [ -0.0002087400000000, 0.0009189000000000, -0.0023955200000000 ] - [ -0.0007224200000000, -0.0002020300000000, 0.0003772400000000 ] - [ 0.0001645100000000, -0.0002168600000000, 0.0000350600000000 ] - [ -0.0001524300000000, 0.0000779100000000, -0.0000471700000000 ] - [ -0.0002087400000000, 0.0009189000000000, 0.0023955200000000 ] - [ -0.0007224200000000, -0.0002020300000000, -0.0003772400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006444400000000, -0.0003971000000000, 0.0003826600000000 ] - [ -0.0000438400000000, -0.0000438400000000, 0.0007819100000000 ] - [ -0.0006368600000000, -0.0006368600000000, 0.0003321500000000 ] - [ -0.0003971000000000, -0.0006444400000000, 0.0003826600000000 ] - [ -0.0003156300000000, -0.0005684800000000, 0.0000099300000000 ] - [ -0.0011584900000000, -0.0011584900000000, -0.0009030800000000 ] - [ -0.0003474400000000, -0.0003474400000000, 0.0000748300000000 ] - [ -0.0005684800000000, -0.0003156300000000, 0.0000099300000000 ] - [ -0.0019789600000000, -0.0019789600000000, 0.0040367400000000 ] - [ 0.0004241500000000, 0.0004860700000000, 0.0003822100000000 ] - [ 0.0004860700000000, 0.0004241500000000, 0.0003822100000000 ] - [ 0.0004379500000000, 0.0004379500000000, 0.0003227300000000 ] - [ 0.0004727200000000, 0.0004727200000000, -0.0005689600000000 ] - [ 0.0005480500000000, 0.0004966300000000, 0.0000208600000000 ] - [ 0.0004966300000000, 0.0005480500000000, 0.0000208600000000 ] - [ 0.0005379700000000, 0.0005379700000000, 0.0000787800000000 ] - [ -0.0005109900000000, 0.0007132500000000, 0.0003720800000000 ] - [ -0.0004801500000000, 0.0005104800000000, 0.0002802000000000 ] - [ -0.0006323600000000, 0.0014053600000000, 0.0014247800000000 ] - [ -0.0004753200000000, 0.0004099600000000, 0.0003731100000000 ] - [ -0.0004883400000000, 0.0002772700000000, 0.0000223100000000 ] - [ -0.0004946300000000, 0.0004643700000000, 0.0001245300000000 ] - [ -0.0010730200000000, 0.0012790400000000, -0.0012079300000000 ] - [ -0.0004938000000000, 0.0005674100000000, 0.0000281300000000 ] - [ 0.0014053600000000, -0.0006323600000000, 0.0014247800000000 ] - [ 0.0007132500000000, -0.0005109900000000, 0.0003720800000000 ] - [ 0.0004099600000000, -0.0004753200000000, 0.0003731100000000 ] - [ 0.0005104800000000, -0.0004801500000000, 0.0002802000000000 ] - [ 0.0012790400000000, -0.0010730200000000, -0.0012079300000000 ] - [ 0.0002772700000000, -0.0004883400000000, 0.0000223100000000 ] - [ 0.0005674100000000, -0.0004938000000000, 0.0000281300000000 ] - [ 0.0004643700000000, -0.0004946300000000, 0.0001245300000000 ] - [ -0.0003300300000000, -0.0005782100000000, -0.0000239600000000 ] - [ -0.0009320900000000, -0.0009320900000000, 0.0003769700000000 ] - [ -0.0003373500000000, -0.0003373500000000, -0.0000746000000000 ] - [ -0.0005782100000000, -0.0003300300000000, -0.0000239600000000 ] - [ -0.0006606600000000, -0.0004064400000000, -0.0003942500000000 ] - [ 0.0001822000000000, 0.0001822000000000, -0.0013037400000000 ] - [ -0.0006276600000000, -0.0006276600000000, -0.0003309700000000 ] - [ -0.0004064400000000, -0.0006606600000000, -0.0003942500000000 ] - [ -0.0003497700000000, -0.0003258600000000, 0.0009562100000000 ] - [ 0.0002610100000000, -0.0004635400000000, -0.0000347200000000 ] - [ 0.0005649400000000, -0.0005003100000000, -0.0000319000000000 ] - [ 0.0004645200000000, -0.0004950700000000, -0.0001244100000000 ] - [ -0.0003064500000000, 0.0000982800000000, -0.0016143800000000 ] - [ 0.0006987200000000, -0.0004863600000000, -0.0003824800000000 ] - [ 0.0004078800000000, -0.0004815000000000, -0.0003761500000000 ] - [ 0.0005106400000000, -0.0004805700000000, -0.0002802500000000 ] - [ -0.0004635400000000, 0.0002610100000000, -0.0000347200000000 ] - [ -0.0004950700000000, 0.0004645200000000, -0.0001244100000000 ] - [ -0.0003258600000000, -0.0003497700000000, 0.0009562100000000 ] - [ -0.0005003100000000, 0.0005649400000000, -0.0000319000000000 ] - [ -0.0004863600000000, 0.0006987200000000, -0.0003824800000000 ] - [ -0.0004805700000000, 0.0005106400000000, -0.0002802500000000 ] - [ 0.0000982800000000, -0.0003064500000000, -0.0016143800000000 ] - [ -0.0004815000000000, 0.0004078800000000, -0.0003761500000000 ] - [ 0.0027930400000000, 0.0027930400000000, 0.0034713700000000 ] - [ 0.0005508300000000, 0.0004885200000000, -0.0000238000000000 ] - [ 0.0004885200000000, 0.0005508300000000, -0.0000238000000000 ] - [ 0.0005374900000000, 0.0005374900000000, -0.0000803700000000 ] - [ 0.0005071700000000, 0.0005071700000000, -0.0009726800000000 ] - [ 0.0004271000000000, 0.0004791300000000, -0.0003828100000000 ] - [ 0.0004791300000000, 0.0004271000000000, -0.0003828100000000 ] - [ 0.0004369400000000, 0.0004369400000000, -0.0003250000000000 ] - [ -0.0000003600000000, -0.0000007800000000, 0.0002771700000000 ] - [ 0.0000003700000000, -0.0000002300000000, 0.0001483100000000 ] - [ 0.0000038900000000, -0.0000012600000000, 0.0026172500000000 ] - [ 0.0000010300000000, 0.0000005700000000, 0.0005603600000000 ] - [ 0.0000001700000000, -0.0000001500000000, -0.0002829700000000 ] - [ -0.0000000700000000, 0.0000000300000000, -0.0001482100000000 ] - [ 0.0000006900000000, 0.0000000800000000, -0.0010214200000000 ] - [ -0.0000007700000000, 0.0000000000000000, -0.0004604400000000 ] - [ -0.0000012600000000, 0.0000038900000000, 0.0026172500000000 ] - [ -0.0000007800000000, -0.0000003600000000, 0.0002771700000000 ] - [ 0.0000005700000000, 0.0000010300000000, 0.0005603600000000 ] - [ -0.0000002300000000, 0.0000003700000000, 0.0001483100000000 ] - [ 0.0000000800000000, 0.0000006900000000, -0.0010214200000000 ] - [ -0.0000001500000000, 0.0000001700000000, -0.0002829700000000 ] - [ 0.0000000000000000, -0.0000007700000000, -0.0004604400000000 ] - [ 0.0000000300000000, -0.0000000700000000, -0.0001482100000000 ] - [ -0.0000245800000000, -0.0000245800000000, -0.0249359200000000 ] - [ -0.0000742600000000, -0.0000744900000000, -0.0002824600000000 ] - [ -0.0000744900000000, -0.0000742600000000, -0.0002824600000000 ] - [ -0.0000746500000000, -0.0000746500000000, -0.0001314100000000 ] - [ -0.0000749100000000, -0.0000749100000000, 0.0013613200000000 ] - [ -0.0000742700000000, -0.0000746000000000, 0.0002797700000000 ] - [ -0.0000746000000000, -0.0000742700000000, 0.0002797700000000 ] - [ -0.0000744400000000, -0.0000744400000000, 0.0001313700000000 ] - [ 0.0000774100000000, -0.0000680400000000, -0.0014345400000000 ] - [ 0.0000743600000000, -0.0000742700000000, -0.0002218800000000 ] - [ 0.0000753300000000, -0.0000816500000000, -0.0014344800000000 ] - [ 0.0000745300000000, -0.0000744400000000, -0.0002218900000000 ] - [ 0.0000736000000000, -0.0000749300000000, 0.0007231900000000 ] - [ 0.0000745700000000, -0.0000744000000000, 0.0002216300000000 ] - [ 0.0000737200000000, -0.0000732800000000, 0.0007231400000000 ] - [ 0.0000748800000000, -0.0000742100000000, 0.0002215900000000 ] - [ 0.0000732200000000, 0.0000761900000000, -0.0003628600000000 ] - [ 0.0000748700000000, 0.0000748700000000, -0.0003385000000000 ] - [ 0.0000683600000000, 0.0000683600000000, -0.0018679100000000 ] - [ 0.0000761900000000, 0.0000732200000000, -0.0003628600000000 ] - [ 0.0000747300000000, 0.0000740100000000, 0.0003644700000000 ] - [ 0.0000746600000000, 0.0000746600000000, 0.0003521400000000 ] - [ 0.0000750700000000, 0.0000750700000000, 0.0010315300000000 ] - [ 0.0000740100000000, 0.0000747300000000, 0.0003644700000000 ] - [ -0.0000816500000000, 0.0000753300000000, -0.0014344800000000 ] - [ -0.0000680400000000, 0.0000774100000000, -0.0014345400000000 ] - [ -0.0000744400000000, 0.0000745300000000, -0.0002218900000000 ] - [ -0.0000742700000000, 0.0000743600000000, -0.0002218800000000 ] - [ -0.0000732800000000, 0.0000737200000000, 0.0007231400000000 ] - [ -0.0000749300000000, 0.0000736000000000, 0.0007231900000000 ] - [ -0.0000742100000000, 0.0000748800000000, 0.0002215900000000 ] - [ -0.0000744000000000, 0.0000745700000000, 0.0002216300000000 ] - [ 0.0016076600000000, 0.0016076600000000, 0.0019536500000000 ] - [ -0.0000876200000000, -0.0000789400000000, 0.0000108900000000 ] - [ -0.0000789400000000, -0.0000876200000000, 0.0000108900000000 ] - [ -0.0001636700000000, -0.0001636700000000, 0.0000074600000000 ] - [ -0.0016118000000000, -0.0016118000000000, 0.0019438200000000 ] - [ 0.0000878400000000, 0.0000791000000000, 0.0000085700000000 ] - [ 0.0000791000000000, 0.0000878400000000, 0.0000085700000000 ] - [ 0.0001618000000000, 0.0001618000000000, 0.0000086700000000 ] - [ -0.0001500700000000, 0.0001454300000000, 0.0000099800000000 ] - [ 0.0000001900000000, 0.0000001900000000, -0.0000011800000000 ] - [ -0.0007864600000000, -0.0007864600000000, 0.0047045600000000 ] - [ 0.0001454300000000, -0.0001500700000000, 0.0000099800000000 ] - [ 0.0001485800000000, -0.0001445900000000, 0.0000099800000000 ] - [ -0.0000001600000000, -0.0000001600000000, 0.0000001200000000 ] - [ 0.0008084200000000, 0.0008084200000000, 0.0047350900000000 ] - [ -0.0001445900000000, 0.0001485800000000, 0.0000099800000000 ] - [ -0.0009741800000000, 0.0017923200000000, 0.0015435100000000 ] - [ 0.0002214700000000, 0.0000405000000000, -0.0000001400000000 ] - [ -0.0001228600000000, -0.0006091700000000, 0.0000860600000000 ] - [ 0.0000499300000000, -0.0000541300000000, 0.0000000700000000 ] - [ 0.0009818000000000, -0.0018057500000000, 0.0015469700000000 ] - [ -0.0002209700000000, -0.0000407100000000, -0.0000006600000000 ] - [ 0.0001224500000000, 0.0006106000000000, 0.0000840500000000 ] - [ -0.0000499200000000, 0.0000542700000000, -0.0000003900000000 ] - [ 0.0000405000000000, 0.0002214700000000, -0.0000001400000000 ] - [ -0.0000541300000000, 0.0000499300000000, 0.0000000700000000 ] - [ 0.0017923200000000, -0.0009741800000000, 0.0015435100000000 ] - [ -0.0006091700000000, -0.0001228600000000, 0.0000860600000000 ] - [ -0.0000407100000000, -0.0002209700000000, -0.0000006600000000 ] - [ 0.0000542700000000, -0.0000499200000000, -0.0000003900000000 ] - [ -0.0018057500000000, 0.0009818000000000, 0.0015469700000000 ] - [ 0.0006106000000000, 0.0001224500000000, 0.0000840500000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006855200000000, -0.0004303000000000, 0.0001327700000000 ] - [ 0.0000839800000000, 0.0000981300000000, 0.0011674000000000 ] - [ -0.0006210100000000, -0.0006218700000000, 0.0001005400000000 ] - [ -0.0004325500000000, -0.0007035300000000, 0.0001225700000000 ] - [ -0.0010381200000000, -0.0004288900000000, 0.0001564700000000 ] - [ 0.0510918700000000, 0.0340449900000000, 0.0395822300000000 ] - [ -0.0006840900000000, -0.0006842100000000, 0.0001032200000000 ] - [ -0.0004120300000000, -0.0010267900000000, 0.0001540400000000 ] - [ 0.0010605900000000, 0.0010749800000000, -0.0007621200000000 ] - [ 0.0002901000000000, 0.0005454100000000, 0.0002736400000000 ] - [ 0.0005440400000000, 0.0002729900000000, 0.0002821400000000 ] - [ 0.0003541800000000, 0.0003532300000000, 0.0003066800000000 ] - [ 0.0526110200000000, 0.0362825900000000, -0.0407240600000000 ] - [ -0.0000620500000000, 0.0005483900000000, 0.0002496400000000 ] - [ 0.0005646300000000, -0.0000491400000000, 0.0002528200000000 ] - [ 0.0002923600000000, 0.0002920600000000, 0.0003043300000000 ] - [ -0.0003557600000000, 0.0006327200000000, 0.0001951000000000 ] - [ -0.0007221300000000, 0.0004712600000000, 0.0003738800000000 ] - [ -0.0005135400000000, 0.0002642100000000, 0.0000342800000000 ] - [ -0.0005058200000000, 0.0004675300000000, 0.0002014900000000 ] - [ 0.0000053100000000, 0.0009022600000000, 0.0001674000000000 ] - [ -0.0009713900000000, 0.0004011400000000, 0.0000238400000000 ] - [ -0.0005918200000000, 0.0000054600000000, 0.0003675400000000 ] - [ -0.0005155800000000, 0.0004436400000000, 0.0002051200000000 ] - [ 0.0002550200000000, -0.0005045900000000, 0.0000334300000000 ] - [ 0.0006201900000000, -0.0003430100000000, 0.0002115800000000 ] - [ 0.0004697400000000, -0.0005082300000000, 0.0002040900000000 ] - [ 0.0004624800000000, -0.0007130900000000, 0.0003723800000000 ] - [ 0.0000044000000000, -0.0005734400000000, 0.0003834300000000 ] - [ 0.0009832700000000, -0.0000731100000000, 0.0002390500000000 ] - [ 0.0004595600000000, -0.0005318300000000, 0.0002017500000000 ] - [ 0.0003846400000000, -0.0009715300000000, 0.0000397200000000 ] - [ -0.0010381200000000, -0.0004288900000000, -0.0001564700000000 ] - [ 0.0510918700000000, 0.0340449900000000, -0.0395822300000000 ] - [ -0.0006840900000000, -0.0006842100000000, -0.0001032200000000 ] - [ -0.0004120300000000, -0.0010267900000000, -0.0001540400000000 ] - [ -0.0006855200000000, -0.0004303000000000, -0.0001327700000000 ] - [ 0.0000839800000000, 0.0000981300000000, -0.0011674000000000 ] - [ -0.0006210100000000, -0.0006218700000000, -0.0001005400000000 ] - [ -0.0004325500000000, -0.0007035300000000, -0.0001225700000000 ] - [ 0.0000044000000000, -0.0005734400000000, -0.0003834300000000 ] - [ 0.0009832700000000, -0.0000731100000000, -0.0002390500000000 ] - [ 0.0004595600000000, -0.0005318300000000, -0.0002017500000000 ] - [ 0.0003846400000000, -0.0009715300000000, -0.0000397200000000 ] - [ 0.0002550200000000, -0.0005045900000000, -0.0000334300000000 ] - [ 0.0006201900000000, -0.0003430100000000, -0.0002115800000000 ] - [ 0.0004697400000000, -0.0005082300000000, -0.0002040900000000 ] - [ 0.0004624800000000, -0.0007130900000000, -0.0003723800000000 ] - [ 0.0000053100000000, 0.0009022600000000, -0.0001674000000000 ] - [ -0.0009713900000000, 0.0004011400000000, -0.0000238400000000 ] - [ -0.0005918200000000, 0.0000054600000000, -0.0003675400000000 ] - [ -0.0005155800000000, 0.0004436400000000, -0.0002051200000000 ] - [ -0.0003557600000000, 0.0006327200000000, -0.0001951000000000 ] - [ -0.0007221300000000, 0.0004712600000000, -0.0003738800000000 ] - [ -0.0005135400000000, 0.0002642100000000, -0.0000342800000000 ] - [ -0.0005058200000000, 0.0004675300000000, -0.0002014900000000 ] - [ 0.0526110200000000, 0.0362825900000000, 0.0407240600000000 ] - [ -0.0000620500000000, 0.0005483900000000, -0.0002496400000000 ] - [ 0.0005646300000000, -0.0000491400000000, -0.0002528200000000 ] - [ 0.0002923600000000, 0.0002920600000000, -0.0003043300000000 ] - [ 0.0010605900000000, 0.0010749800000000, 0.0007621200000000 ] - [ 0.0002901000000000, 0.0005454100000000, -0.0002736400000000 ] - [ 0.0005440400000000, 0.0002729900000000, -0.0002821400000000 ] - [ 0.0003541800000000, 0.0003532300000000, -0.0003066800000000 ] - [ 0.0007464300000000, -0.0007779400000000, 0.0008759000000000 ] - [ -0.0002784900000000, -0.0000231100000000, 0.0000444600000000 ] - [ 0.0007438300000000, -0.0007770800000000, -0.0008779700000000 ] - [ -0.0002782900000000, -0.0000226500000000, -0.0000442800000000 ] - [ 0.0007464300000000, -0.0007779400000000, -0.0008759000000000 ] - [ -0.0002784900000000, -0.0000231100000000, -0.0000444600000000 ] - [ 0.0007438300000000, -0.0007770800000000, 0.0008779700000000 ] - [ -0.0002782900000000, -0.0000226500000000, 0.0000442800000000 ] - [ -0.0005762700000000, 0.0006228800000000, -0.0007931500000000 ] - [ -0.0005760500000000, 0.0006251900000000, 0.0007914200000000 ] - [ -0.0000256500000000, -0.0002862100000000, -0.0000464400000000 ] - [ -0.0000252800000000, -0.0002865500000000, 0.0000462400000000 ] - [ -0.0005762700000000, 0.0006228800000000, 0.0007931500000000 ] - [ -0.0005760500000000, 0.0006251900000000, -0.0007914200000000 ] - [ -0.0000256500000000, -0.0002862100000000, 0.0000464400000000 ] - [ -0.0000252800000000, -0.0002865500000000, -0.0000462400000000 ] - [ 0.0010826100000000, 0.0008552400000000, 0.0016112300000000 ] - [ 0.0001159800000000, -0.0004140600000000, -0.0000880900000000 ] - [ -0.0004316200000000, 0.0001293900000000, -0.0000787800000000 ] - [ 0.0002318600000000, 0.0002296900000000, -0.0001625500000000 ] - [ 0.0010826100000000, 0.0008552400000000, -0.0016112300000000 ] - [ 0.0001159800000000, -0.0004140600000000, 0.0000880900000000 ] - [ -0.0004316200000000, 0.0001293900000000, 0.0000787800000000 ] - [ 0.0002318600000000, 0.0002296900000000, 0.0001625500000000 ] - [ -0.0017077900000000, -0.0023303300000000, 0.0008056300000000 ] - [ 0.0006252800000000, -0.0001711700000000, -0.0001455000000000 ] - [ -0.0000102400000000, 0.0005028800000000, 0.0001498900000000 ] - [ 0.0001913000000000, 0.0000449200000000, 0.0000000400000000 ] - [ -0.0017077900000000, -0.0023303300000000, -0.0008056300000000 ] - [ 0.0006252800000000, -0.0001711700000000, 0.0001455000000000 ] - [ -0.0000102400000000, 0.0005028800000000, -0.0001498900000000 ] - [ 0.0001913000000000, 0.0000449200000000, -0.0000000400000000 ] - [ 0.0002650300000000, -0.0002653500000000, 0.0000883700000000 ] - [ 0.0012284500000000, 0.0010003100000000, -0.0016065500000000 ] - [ 0.0003796200000000, 0.0003770900000000, 0.0001630600000000 ] - [ -0.0002838700000000, 0.0002778900000000, 0.0000798100000000 ] - [ 0.0002650300000000, -0.0002653500000000, -0.0000883700000000 ] - [ 0.0012284500000000, 0.0010003100000000, 0.0016065500000000 ] - [ 0.0003796200000000, 0.0003770900000000, -0.0001630600000000 ] - [ -0.0002838700000000, 0.0002778900000000, -0.0000798100000000 ] - [ 0.0004765500000000, -0.0000238300000000, 0.0001450900000000 ] - [ -0.0018574100000000, -0.0021789600000000, -0.0007892500000000 ] - [ 0.0000431700000000, 0.0001933300000000, 0.0000002500000000 ] - [ -0.0001584500000000, 0.0006520700000000, -0.0001488900000000 ] - [ 0.0004765500000000, -0.0000238300000000, -0.0001450900000000 ] - [ -0.0018574100000000, -0.0021789600000000, 0.0007892500000000 ] - [ 0.0000431700000000, 0.0001933300000000, -0.0000002500000000 ] - [ -0.0001584500000000, 0.0006520700000000, 0.0001488900000000 ] - [ -0.2139181900000000, -0.1374048200000000, 0.0000000000000000 ] - [ 0.0004583400000000, 0.0005272100000000, 0.0000000000000000 ] - [ 0.0004899600000000, 0.0005287900000000, 0.0000000000000000 ] - [ 0.0003150600000000, 0.0003150100000000, 0.0000000000000000 ] - [ -0.0013035900000000, -0.0012908100000000, 0.0000000000000000 ] - [ 0.0001327400000000, 0.0001493100000000, 0.0000000000000000 ] - [ 0.0001690600000000, 0.0001484000000000, 0.0000000000000000 ] - [ 0.0002148100000000, 0.0002146200000000, 0.0000000000000000 ] - [ -0.0000657300000000, 0.0000978600000000, 0.0000000000000000 ] - [ -0.0000663200000000, -0.0000938000000000, 0.0000000000000000 ] - [ -0.0000670500000000, -0.0000973000000000, 0.0000000000000000 ] - [ -0.0000663400000000, 0.0000982000000000, 0.0000000000000000 ] - [ 0.0000013000000000, 0.0000059300000000, 0.0000000000000000 ] - [ 0.0000024600000000, -0.0000035700000000, 0.0000000000000000 ] - [ 0.0000036300000000, -0.0000048400000000, 0.0000000000000000 ] - [ 0.0000037700000000, 0.0000033900000000, 0.0000000000000000 ] - [ 0.0056768500000000, -0.0015273700000000, 0.0000000000000000 ] - [ 0.0055856500000000, -0.0015306100000000, 0.0000000000000000 ] - [ 0.0000053700000000, 0.0004394700000000, 0.0000000000000000 ] - [ 0.0000047000000000, 0.0004397600000000, 0.0000000000000000 ] - [ 0.0000634800000000, -0.0002745300000000, 0.0000000000000000 ] - [ 0.0000638400000000, -0.0002755700000000, 0.0000000000000000 ] - [ 0.0000112600000000, 0.0002151300000000, 0.0000000000000000 ] - [ 0.0000112200000000, 0.0002155700000000, 0.0000000000000000 ] - [ -0.0015852300000000, 0.0025930200000000, 0.0000000000000000 ] - [ 0.0004353800000000, -0.0000011100000000, 0.0000000000000000 ] - [ -0.0015816700000000, 0.0025857200000000, 0.0000000000000000 ] - [ 0.0004350400000000, -0.0000019100000000, 0.0000000000000000 ] - [ -0.0002729600000000, 0.0000621900000000, 0.0000000000000000 ] - [ 0.0002109700000000, 0.0000116200000000, 0.0000000000000000 ] - [ -0.0002718300000000, 0.0000615600000000, 0.0000000000000000 ] - [ 0.0002106500000000, 0.0000113800000000, 0.0000000000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006093400000000, -0.0005472000000000, -0.0000403300000000 ] - [ -0.0009198100000000, -0.0009198100000000, -0.0020878300000000 ] - [ -0.0005219300000000, -0.0005219300000000, 0.0001343400000000 ] - [ -0.0005472000000000, -0.0006093400000000, -0.0000403300000000 ] - [ -0.0004287700000000, -0.0004178800000000, 0.0004466400000000 ] - [ 0.0372619300000000, 0.0372619300000000, 0.0871463100000000 ] - [ -0.0004526400000000, -0.0004526400000000, 0.0002717200000000 ] - [ -0.0004178800000000, -0.0004287700000000, 0.0004466400000000 ] - [ 0.0009198100000000, 0.0009198100000000, -0.0020878300000000 ] - [ 0.0006093400000000, 0.0005472000000000, -0.0000403300000000 ] - [ 0.0005472000000000, 0.0006093400000000, -0.0000403300000000 ] - [ 0.0005219300000000, 0.0005219300000000, 0.0001343400000000 ] - [ -0.0372619300000000, -0.0372619300000000, 0.0871463100000000 ] - [ 0.0004287700000000, 0.0004178800000000, 0.0004466400000000 ] - [ 0.0004178800000000, 0.0004287700000000, 0.0004466400000000 ] - [ 0.0004526400000000, 0.0004526400000000, 0.0002717200000000 ] - [ -0.0010833800000000, 0.0010833800000000, -0.0007241500000000 ] - [ -0.0003720400000000, 0.0007149300000000, -0.0003182300000000 ] - [ -0.0007149300000000, 0.0003720400000000, -0.0003182300000000 ] - [ -0.0005444500000000, 0.0005444500000000, -0.0000237600000000 ] - [ 0.0003197200000000, -0.0003197200000000, 0.0011841500000000 ] - [ -0.0006498400000000, 0.0001564600000000, 0.0007765700000000 ] - [ -0.0001564600000000, 0.0006498400000000, 0.0007765700000000 ] - [ -0.0004229400000000, 0.0004229400000000, 0.0004706500000000 ] - [ 0.0003720400000000, -0.0007149300000000, -0.0003182300000000 ] - [ 0.0010833800000000, -0.0010833800000000, -0.0007241500000000 ] - [ 0.0005444500000000, -0.0005444500000000, -0.0000237600000000 ] - [ 0.0007149300000000, -0.0003720400000000, -0.0003182300000000 ] - [ 0.0006498400000000, -0.0001564600000000, 0.0007765700000000 ] - [ -0.0003197200000000, 0.0003197200000000, 0.0011841500000000 ] - [ 0.0004229400000000, -0.0004229400000000, 0.0004706500000000 ] - [ 0.0001564600000000, -0.0006498400000000, 0.0007765700000000 ] - [ -0.0005456200000000, -0.0005566200000000, 0.0000412800000000 ] - [ -0.0406643300000000, -0.0406643300000000, 0.0898027600000000 ] - [ -0.0005217600000000, -0.0005217600000000, -0.0001329500000000 ] - [ -0.0005566200000000, -0.0005456200000000, 0.0000412800000000 ] - [ -0.0003654200000000, -0.0004276100000000, -0.0004461600000000 ] - [ -0.0000519800000000, -0.0000519800000000, -0.0024914900000000 ] - [ -0.0004526400000000, -0.0004526400000000, -0.0002713000000000 ] - [ -0.0004276100000000, -0.0003654200000000, -0.0004461600000000 ] - [ 0.0003259300000000, -0.0008184700000000, 0.0003693400000000 ] - [ 0.0012944300000000, -0.0012944300000000, 0.0007782900000000 ] - [ 0.0005526800000000, -0.0005526800000000, 0.0000636900000000 ] - [ 0.0008184700000000, -0.0003259300000000, 0.0003693400000000 ] - [ 0.0006039800000000, -0.0002599100000000, -0.0007254900000000 ] - [ -0.0001074400000000, 0.0001074400000000, -0.0011309400000000 ] - [ 0.0004315000000000, -0.0004315000000000, -0.0004302300000000 ] - [ 0.0002599100000000, -0.0006039800000000, -0.0007254900000000 ] - [ -0.0012944300000000, 0.0012944300000000, 0.0007782900000000 ] - [ -0.0003259300000000, 0.0008184700000000, 0.0003693400000000 ] - [ -0.0008184700000000, 0.0003259300000000, 0.0003693400000000 ] - [ -0.0005526800000000, 0.0005526800000000, 0.0000636900000000 ] - [ 0.0001074400000000, -0.0001074400000000, -0.0011309400000000 ] - [ -0.0006039800000000, 0.0002599100000000, -0.0007254900000000 ] - [ -0.0002599100000000, 0.0006039800000000, -0.0007254900000000 ] - [ -0.0004315000000000, 0.0004315000000000, -0.0004302300000000 ] - [ 0.0406643300000000, 0.0406643300000000, 0.0898027600000000 ] - [ 0.0005456200000000, 0.0005566200000000, 0.0000412800000000 ] - [ 0.0005566200000000, 0.0005456200000000, 0.0000412800000000 ] - [ 0.0005217600000000, 0.0005217600000000, -0.0001329500000000 ] - [ 0.0000519800000000, 0.0000519800000000, -0.0024914900000000 ] - [ 0.0003654200000000, 0.0004276100000000, -0.0004461600000000 ] - [ 0.0004276100000000, 0.0003654200000000, -0.0004461600000000 ] - [ 0.0004526400000000, 0.0004526400000000, -0.0002713000000000 ] - [ -0.0002950100000000, 0.0018647700000000, -0.0006002200000000 ] - [ 0.0000112200000000, 0.0000987400000000, -0.0000017000000000 ] - [ 0.0002950100000000, -0.0018647700000000, -0.0006002200000000 ] - [ -0.0000112200000000, -0.0000987400000000, -0.0000017000000000 ] - [ 0.0002991100000000, -0.0018652500000000, -0.0006006100000000 ] - [ -0.0000115000000000, -0.0000985800000000, -0.0000014500000000 ] - [ -0.0002991100000000, 0.0018652500000000, -0.0006006100000000 ] - [ 0.0000115000000000, 0.0000985800000000, -0.0000014500000000 ] - [ -0.0018647700000000, 0.0002950100000000, -0.0006002200000000 ] - [ 0.0018647700000000, -0.0002950100000000, -0.0006002200000000 ] - [ -0.0000987400000000, -0.0000112200000000, -0.0000017000000000 ] - [ 0.0000987400000000, 0.0000112200000000, -0.0000017000000000 ] - [ 0.0018652500000000, -0.0002991100000000, -0.0006006100000000 ] - [ -0.0018652500000000, 0.0002991100000000, -0.0006006100000000 ] - [ 0.0000985800000000, 0.0000115000000000, -0.0000014500000000 ] - [ -0.0000985800000000, -0.0000115000000000, -0.0000014500000000 ] - [ 0.0017661400000000, 0.0017661400000000, 0.0019493800000000 ] - [ -0.0004584100000000, 0.0002122200000000, 0.0000098600000000 ] - [ 0.0002122200000000, -0.0004584100000000, 0.0000098600000000 ] - [ -0.0002382300000000, -0.0002382300000000, 0.0000084500000000 ] - [ -0.0019140100000000, -0.0019140100000000, 0.0019487000000000 ] - [ 0.0003103500000000, -0.0003598300000000, 0.0000101000000000 ] - [ -0.0003598300000000, 0.0003103500000000, 0.0000101000000000 ] - [ 0.0000913300000000, 0.0000913300000000, 0.0000081800000000 ] - [ 0.0035294600000000, -0.0035294600000000, 0.0047340800000000 ] - [ -0.0002817500000000, -0.0001685300000000, 0.0000104600000000 ] - [ 0.0001685300000000, 0.0002817500000000, 0.0000104600000000 ] - [ 0.0000515300000000, -0.0000515300000000, -0.0000001800000000 ] - [ -0.0033607900000000, 0.0033607900000000, 0.0047063000000000 ] - [ 0.0004302500000000, 0.0000213000000000, 0.0000103300000000 ] - [ -0.0000213000000000, -0.0004302500000000, 0.0000103300000000 ] - [ 0.0000959600000000, -0.0000959600000000, -0.0000001700000000 ] - [ 0.0004584100000000, -0.0002122200000000, 0.0000098600000000 ] - [ -0.0017661400000000, -0.0017661400000000, 0.0019493800000000 ] - [ 0.0002382300000000, 0.0002382300000000, 0.0000084500000000 ] - [ -0.0002122200000000, 0.0004584100000000, 0.0000098600000000 ] - [ -0.0003103500000000, 0.0003598300000000, 0.0000101000000000 ] - [ 0.0019140100000000, 0.0019140100000000, 0.0019487000000000 ] - [ -0.0000913300000000, -0.0000913300000000, 0.0000081800000000 ] - [ 0.0003598300000000, -0.0003103500000000, 0.0000101000000000 ] - [ 0.0002817500000000, 0.0001685300000000, 0.0000104600000000 ] - [ -0.0035294600000000, 0.0035294600000000, 0.0047340800000000 ] - [ -0.0000515300000000, 0.0000515300000000, -0.0000001800000000 ] - [ -0.0001685300000000, -0.0002817500000000, 0.0000104600000000 ] - [ -0.0004302500000000, -0.0000213000000000, 0.0000103300000000 ] - [ 0.0033607900000000, -0.0033607900000000, 0.0047063000000000 ] - [ -0.0000959600000000, 0.0000959600000000, -0.0000001700000000 ] - [ 0.0000213000000000, 0.0004302500000000, 0.0000103300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3607992900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003817200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003817200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001225900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037880900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004515300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004515300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001242600000000 ] - [ 0.0000002500000000, -0.0000002500000000, -0.0012879700000000 ] - [ 0.0000014200000000, 0.0000014200000000, -0.0012884800000000 ] - [ -0.0000014200000000, -0.0000014200000000, -0.0012884800000000 ] - [ -0.0000002500000000, 0.0000002500000000, -0.0012879700000000 ] - [ 0.0000008700000000, -0.0000008700000000, 0.0009810500000000 ] - [ 0.0000000700000000, 0.0000000700000000, 0.0009814500000000 ] - [ -0.0000000700000000, -0.0000000700000000, 0.0009814500000000 ] - [ -0.0000008700000000, 0.0000008700000000, 0.0009810500000000 ] - [ 0.0000038600000000, -0.0000025700000000, -0.0034738000000000 ] - [ -0.0000038600000000, 0.0000025700000000, -0.0034738000000000 ] - [ 0.0000000200000000, -0.0000000200000000, -0.0001560200000000 ] - [ -0.0000000200000000, 0.0000000200000000, -0.0001560200000000 ] - [ 0.0000004600000000, 0.0000007100000000, 0.0011050900000000 ] - [ -0.0000004600000000, -0.0000007100000000, 0.0011050900000000 ] - [ -0.0000000400000000, -0.0000003200000000, 0.0001518000000000 ] - [ 0.0000000400000000, 0.0000003200000000, 0.0001518000000000 ] - [ 0.0000025700000000, -0.0000038600000000, -0.0034738000000000 ] - [ 0.0000000200000000, -0.0000000200000000, -0.0001560200000000 ] - [ -0.0000025700000000, 0.0000038600000000, -0.0034738000000000 ] - [ -0.0000000200000000, 0.0000000200000000, -0.0001560200000000 ] - [ -0.0000007100000000, -0.0000004600000000, 0.0011050900000000 ] - [ 0.0000003200000000, 0.0000000400000000, 0.0001518000000000 ] - [ 0.0000007100000000, 0.0000004600000000, 0.0011050900000000 ] - [ -0.0000003200000000, -0.0000000400000000, 0.0001518000000000 ]- atom: 129 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004098500000000, -0.0004350900000000, -0.0000867400000000 ] - [ -0.0006718500000000, -0.0005382500000000, 0.0003743900000000 ] - [ -0.0004476400000000, -0.0005346900000000, 0.0001714300000000 ] - [ -0.0005304600000000, -0.0004621400000000, 0.0002202000000000 ] - [ 0.0003006700000000, -0.0010137900000000, -0.0006350800000000 ] - [ -0.0016933000000000, -0.0013936500000000, -0.0009494300000000 ] - [ -0.0004047300000000, -0.0005897600000000, 0.0002413900000000 ] - [ -0.0005771400000000, -0.0003932000000000, 0.0001418900000000 ] - [ 0.0005640600000000, 0.0005406900000000, 0.0004946900000000 ] - [ 0.0003060300000000, 0.0004387000000000, 0.0000305500000000 ] - [ 0.0005283600000000, 0.0004419300000000, 0.0002361900000000 ] - [ 0.0004471900000000, 0.0005151700000000, 0.0001869300000000 ] - [ 0.0011746500000000, 0.0000036200000000, 0.0009848300000000 ] - [ -0.0007188700000000, -0.0004203800000000, 0.0013619000000000 ] - [ 0.0005697600000000, 0.0003861500000000, 0.0001693000000000 ] - [ 0.0004024000000000, 0.0005864400000000, 0.0002617900000000 ] - [ -0.0001563200000000, 0.0003430000000000, 0.0004193300000000 ] - [ -0.0007238200000000, 0.0005928600000000, 0.0000706200000000 ] - [ -0.0002964100000000, 0.0004848000000000, 0.0003413100000000 ] - [ -0.0006404800000000, 0.0005040300000000, 0.0000991500000000 ] - [ 0.0008165700000000, 0.0000657200000000, 0.0007248600000000 ] - [ -0.0009726200000000, 0.0007199000000000, 0.0000984500000000 ] - [ 0.0000285500000000, 0.0003260300000000, 0.0005698200000000 ] - [ -0.0007698500000000, 0.0005235500000000, 0.0000851900000000 ] - [ 0.0008204700000000, -0.0006325900000000, -0.0000092300000000 ] - [ 0.0002520200000000, -0.0003837300000000, 0.0003369700000000 ] - [ 0.0006819500000000, -0.0004932300000000, 0.0000643300000000 ] - [ 0.0003359200000000, -0.0004723100000000, 0.0003070400000000 ] - [ 0.0017982500000000, -0.0008945800000000, -0.0003221500000000 ] - [ 0.0000049500000000, -0.0002588400000000, 0.0003094000000000 ] - [ 0.0010102000000000, -0.0006543400000000, -0.0001661800000000 ] - [ 0.0002063900000000, -0.0004522000000000, 0.0003227600000000 ] - [ 0.0003006700000000, -0.0010137900000000, 0.0006350800000000 ] - [ -0.0016933000000000, -0.0013936500000000, 0.0009494300000000 ] - [ -0.0004047300000000, -0.0005897600000000, -0.0002413900000000 ] - [ -0.0005771400000000, -0.0003932000000000, -0.0001418900000000 ] - [ -0.0004098500000000, -0.0004350900000000, 0.0000867400000000 ] - [ -0.0006718500000000, -0.0005382500000000, -0.0003743900000000 ] - [ -0.0004476400000000, -0.0005346900000000, -0.0001714300000000 ] - [ -0.0005304600000000, -0.0004621400000000, -0.0002202000000000 ] - [ 0.0017982500000000, -0.0008945800000000, 0.0003221500000000 ] - [ 0.0000049500000000, -0.0002588400000000, -0.0003094000000000 ] - [ 0.0010102000000000, -0.0006543400000000, 0.0001661800000000 ] - [ 0.0002063900000000, -0.0004522000000000, -0.0003227600000000 ] - [ 0.0008204700000000, -0.0006325900000000, 0.0000092300000000 ] - [ 0.0002520200000000, -0.0003837300000000, -0.0003369700000000 ] - [ 0.0006819500000000, -0.0004932300000000, -0.0000643300000000 ] - [ 0.0003359200000000, -0.0004723100000000, -0.0003070400000000 ] - [ 0.0008165700000000, 0.0000657200000000, -0.0007248600000000 ] - [ -0.0009726200000000, 0.0007199000000000, -0.0000984500000000 ] - [ 0.0000285500000000, 0.0003260300000000, -0.0005698200000000 ] - [ -0.0007698500000000, 0.0005235500000000, -0.0000851900000000 ] - [ -0.0001563200000000, 0.0003430000000000, -0.0004193300000000 ] - [ -0.0007238200000000, 0.0005928600000000, -0.0000706200000000 ] - [ -0.0002964100000000, 0.0004848000000000, -0.0003413100000000 ] - [ -0.0006404800000000, 0.0005040300000000, -0.0000991500000000 ] - [ 0.0011746500000000, 0.0000036200000000, -0.0009848300000000 ] - [ -0.0007188700000000, -0.0004203800000000, -0.0013619000000000 ] - [ 0.0005697600000000, 0.0003861500000000, -0.0001693000000000 ] - [ 0.0004024000000000, 0.0005864400000000, -0.0002617900000000 ] - [ 0.0005640600000000, 0.0005406900000000, -0.0004946900000000 ] - [ 0.0003060300000000, 0.0004387000000000, -0.0000305500000000 ] - [ 0.0005283600000000, 0.0004419300000000, -0.0002361900000000 ] - [ 0.0004471900000000, 0.0005151700000000, -0.0001869300000000 ] - [ -0.0001188000000000, -0.0003819400000000, 0.0002445800000000 ] - [ -0.0000722400000000, 0.0003874900000000, -0.0002882500000000 ] - [ -0.0000746400000000, 0.0003862500000000, 0.0002872400000000 ] - [ -0.0001165400000000, -0.0003831300000000, -0.0002451200000000 ] - [ -0.0001188000000000, -0.0003819400000000, -0.0002445800000000 ] - [ -0.0000722400000000, 0.0003874900000000, 0.0002882500000000 ] - [ -0.0000746400000000, 0.0003862500000000, -0.0002872400000000 ] - [ -0.0001165400000000, -0.0003831300000000, 0.0002451200000000 ] - [ 0.0022236300000000, 0.0000046900000000, 0.0000047900000000 ] - [ -0.0007110900000000, 0.0000241100000000, -0.0000010400000000 ] - [ 0.0001903500000000, -0.0000810500000000, 0.0000005700000000 ] - [ -0.0001711800000000, 0.0000207700000000, 0.0000000500000000 ] - [ 0.0022236300000000, 0.0000046900000000, -0.0000047900000000 ] - [ -0.0007110900000000, 0.0000241100000000, 0.0000010400000000 ] - [ 0.0001903500000000, -0.0000810500000000, -0.0000005700000000 ] - [ -0.0001711800000000, 0.0000207700000000, -0.0000000500000000 ] - [ -0.0009041100000000, -0.0009916800000000, -0.0009782200000000 ] - [ 0.0004805100000000, 0.0001439000000000, 0.0002218900000000 ] - [ -0.0002927500000000, 0.0001286800000000, -0.0001231400000000 ] - [ 0.0001703400000000, -0.0001528700000000, 0.0000501900000000 ] - [ -0.0009041100000000, -0.0009916800000000, 0.0009782200000000 ] - [ 0.0004805100000000, 0.0001439000000000, -0.0002218900000000 ] - [ -0.0002927500000000, 0.0001286800000000, 0.0001231400000000 ] - [ 0.0001703400000000, -0.0001528700000000, -0.0000501900000000 ] - [ 0.0002949400000000, 0.0007868000000000, -0.0017933100000000 ] - [ 0.0008003400000000, -0.0003744100000000, 0.0006112500000000 ] - [ -0.0000839000000000, -0.0001448700000000, -0.0000407200000000 ] - [ 0.0002308400000000, 0.0000125000000000, 0.0000545200000000 ] - [ 0.0002949400000000, 0.0007868000000000, 0.0017933100000000 ] - [ 0.0008003400000000, -0.0003744100000000, -0.0006112500000000 ] - [ -0.0000839000000000, -0.0001448700000000, 0.0000407200000000 ] - [ 0.0002308400000000, 0.0000125000000000, -0.0000545200000000 ] - [ -0.0007669100000000, -0.0008407600000000, 0.0009758000000000 ] - [ 0.0006288800000000, 0.0002901600000000, -0.0002199800000000 ] - [ -0.0001467400000000, 0.0002753900000000, 0.0001216100000000 ] - [ 0.0003191600000000, -0.0000034800000000, -0.0000500400000000 ] - [ -0.0007669100000000, -0.0008407600000000, -0.0009758000000000 ] - [ 0.0006288800000000, 0.0002901600000000, 0.0002199800000000 ] - [ -0.0001467400000000, 0.0002753900000000, -0.0001216100000000 ] - [ 0.0003191600000000, -0.0000034800000000, 0.0000500400000000 ] - [ 0.0001381200000000, 0.0009388100000000, 0.0018009700000000 ] - [ 0.0006518300000000, -0.0002243700000000, -0.0006075200000000 ] - [ -0.0002338700000000, 0.0000038800000000, 0.0000402200000000 ] - [ 0.0000832300000000, 0.0001600800000000, -0.0000543800000000 ] - [ 0.0001381200000000, 0.0009388100000000, -0.0018009700000000 ] - [ 0.0006518300000000, -0.0002243700000000, 0.0006075200000000 ] - [ -0.0002338700000000, 0.0000038800000000, -0.0000402200000000 ] - [ 0.0000832300000000, 0.0001600800000000, 0.0000543800000000 ] - [ 0.0055778700000000, 0.0025809400000000, 0.0000000000000000 ] - [ 0.0056895300000000, 0.0025927800000000, 0.0000000000000000 ] - [ 0.0000129600000000, 0.0000013900000000, 0.0000000000000000 ] - [ 0.0000079600000000, -0.0000036200000000, 0.0000000000000000 ] - [ 0.0000700700000000, 0.0000634200000000, 0.0000000000000000 ] - [ 0.0000670000000000, 0.0000602400000000, 0.0000000000000000 ] - [ 0.0000149900000000, 0.0000099600000000, 0.0000000000000000 ] - [ 0.0000150700000000, 0.0000099900000000, 0.0000000000000000 ] - [ -0.0015809900000000, 0.0015380400000000, 0.0000000000000000 ] - [ 0.0004387100000000, -0.0004375100000000, 0.0000000000000000 ] - [ -0.0015747300000000, 0.0015173800000000, 0.0000000000000000 ] - [ 0.0004380700000000, -0.0004370100000000, 0.0000000000000000 ] - [ -0.0002691700000000, 0.0002764900000000, 0.0000000000000000 ] - [ 0.0002153100000000, -0.0002142200000000, 0.0000000000000000 ] - [ -0.0002660800000000, 0.0002734200000000, 0.0000000000000000 ] - [ 0.0002159100000000, -0.0002148700000000, 0.0000000000000000 ] - [ -0.0196446800000000, 0.0000013100000000, 0.0000000000000000 ] - [ 0.0016104200000000, -0.0000791400000000, 0.0000000000000000 ] - [ -0.0001974300000000, 0.0000793500000000, 0.0000000000000000 ] - [ 0.0002265800000000, 0.0000001900000000, 0.0000000000000000 ] - [ -0.0004468700000000, 0.0000001000000000, 0.0000000000000000 ] - [ 0.0003862400000000, -0.0000194800000000, 0.0000000000000000 ] - [ -0.0001323200000000, 0.0000195000000000, 0.0000000000000000 ] - [ 0.0001383300000000, 0.0000000700000000, 0.0000000000000000 ] - [ 0.0003481900000000, 0.0009409500000000, 0.0000000000000000 ] - [ 0.0003458400000000, -0.0011953200000000, 0.0000000000000000 ] - [ 0.0003471300000000, -0.0011880900000000, 0.0000000000000000 ] - [ 0.0003447700000000, 0.0009462700000000, 0.0000000000000000 ] - [ 0.0000237300000000, 0.0001425600000000, 0.0000000000000000 ] - [ 0.0000223100000000, -0.0001389300000000, 0.0000000000000000 ] - [ 0.0000239500000000, -0.0001386100000000, 0.0000000000000000 ] - [ 0.0000224200000000, 0.0001428600000000, 0.0000000000000000 ]- atom: 129 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010289200000000, -0.0006278300000000, -0.0006370700000000 ] - [ -0.0004370000000000, -0.0006215200000000, -0.0001775600000000 ] - [ -0.0005376200000000, -0.0005417100000000, 0.0001077600000000 ] - [ -0.0004995900000000, -0.0005174500000000, 0.0001440100000000 ] - [ 0.0006089500000000, 0.0001141100000000, 0.0022713400000000 ] - [ -0.0004505300000000, -0.0002392500000000, 0.0008397300000000 ] - [ -0.0004335600000000, -0.0004248400000000, 0.0003111800000000 ] - [ -0.0004745600000000, -0.0004624400000000, 0.0002739600000000 ] - [ 0.0010289200000000, 0.0006278300000000, -0.0006370700000000 ] - [ 0.0004370000000000, 0.0006215200000000, -0.0001775600000000 ] - [ 0.0005376200000000, 0.0005417100000000, 0.0001077600000000 ] - [ 0.0004995900000000, 0.0005174500000000, 0.0001440100000000 ] - [ -0.0006089500000000, -0.0001141100000000, 0.0022713400000000 ] - [ 0.0004505300000000, 0.0002392500000000, 0.0008397300000000 ] - [ 0.0004335600000000, 0.0004248400000000, 0.0003111800000000 ] - [ 0.0004745600000000, 0.0004624400000000, 0.0002739600000000 ] - [ -0.0006278300000000, 0.0010289200000000, -0.0006370700000000 ] - [ -0.0005417100000000, 0.0005376200000000, 0.0001077600000000 ] - [ -0.0006215200000000, 0.0004370000000000, -0.0001775600000000 ] - [ -0.0005174500000000, 0.0004995900000000, 0.0001440100000000 ] - [ 0.0001141100000000, -0.0006089500000000, 0.0022713400000000 ] - [ -0.0004248400000000, 0.0004335600000000, 0.0003111800000000 ] - [ -0.0002392500000000, 0.0004505300000000, 0.0008397300000000 ] - [ -0.0004624400000000, 0.0004745600000000, 0.0002739600000000 ] - [ 0.0006278300000000, -0.0010289200000000, -0.0006370700000000 ] - [ 0.0005417100000000, -0.0005376200000000, 0.0001077600000000 ] - [ 0.0006215200000000, -0.0004370000000000, -0.0001775600000000 ] - [ 0.0005174500000000, -0.0004995900000000, 0.0001440100000000 ] - [ -0.0001141100000000, 0.0006089500000000, 0.0022713400000000 ] - [ 0.0004248400000000, -0.0004335600000000, 0.0003111800000000 ] - [ 0.0002392500000000, -0.0004505300000000, 0.0008397300000000 ] - [ 0.0004624400000000, -0.0004745600000000, 0.0002739600000000 ] - [ -0.0015531600000000, -0.0010985300000000, 0.0018877200000000 ] - [ -0.0005267700000000, -0.0007387900000000, 0.0004408700000000 ] - [ -0.0005407400000000, -0.0005495300000000, -0.0000929500000000 ] - [ -0.0005013100000000, -0.0005130400000000, -0.0001282300000000 ] - [ 0.0000496300000000, -0.0003467600000000, -0.0010393400000000 ] - [ -0.0005356800000000, -0.0003525800000000, -0.0005830100000000 ] - [ -0.0004374300000000, -0.0004335300000000, -0.0002973500000000 ] - [ -0.0004752300000000, -0.0004577600000000, -0.0002607800000000 ] - [ 0.0010985300000000, -0.0015531600000000, 0.0018877200000000 ] - [ 0.0005495300000000, -0.0005407400000000, -0.0000929500000000 ] - [ 0.0007387900000000, -0.0005267700000000, 0.0004408700000000 ] - [ 0.0005130400000000, -0.0005013100000000, -0.0001282300000000 ] - [ 0.0003467600000000, 0.0000496300000000, -0.0010393400000000 ] - [ 0.0004335300000000, -0.0004374300000000, -0.0002973500000000 ] - [ 0.0003525800000000, -0.0005356800000000, -0.0005830100000000 ] - [ 0.0004577600000000, -0.0004752300000000, -0.0002607800000000 ] - [ -0.0010985300000000, 0.0015531600000000, 0.0018877200000000 ] - [ -0.0005495300000000, 0.0005407400000000, -0.0000929500000000 ] - [ -0.0007387900000000, 0.0005267700000000, 0.0004408700000000 ] - [ -0.0005130400000000, 0.0005013100000000, -0.0001282300000000 ] - [ -0.0003467600000000, -0.0000496300000000, -0.0010393400000000 ] - [ -0.0004335300000000, 0.0004374300000000, -0.0002973500000000 ] - [ -0.0003525800000000, 0.0005356800000000, -0.0005830100000000 ] - [ -0.0004577600000000, 0.0004752300000000, -0.0002607800000000 ] - [ 0.0015531600000000, 0.0010985300000000, 0.0018877200000000 ] - [ 0.0005267700000000, 0.0007387900000000, 0.0004408700000000 ] - [ 0.0005407400000000, 0.0005495300000000, -0.0000929500000000 ] - [ 0.0005013100000000, 0.0005130400000000, -0.0001282300000000 ] - [ -0.0000496300000000, 0.0003467600000000, -0.0010393400000000 ] - [ 0.0005356800000000, 0.0003525800000000, -0.0005830100000000 ] - [ 0.0004374300000000, 0.0004335300000000, -0.0002973500000000 ] - [ 0.0004752300000000, 0.0004577600000000, -0.0002607800000000 ] - [ 0.0003124600000000, 0.0003719500000000, -0.0000301200000000 ] - [ -0.0003719500000000, 0.0003124600000000, -0.0000301200000000 ] - [ 0.0003719500000000, -0.0003124600000000, -0.0000301200000000 ] - [ -0.0003124600000000, -0.0003719500000000, -0.0000301200000000 ] - [ -0.0003113800000000, -0.0003696900000000, -0.0000330300000000 ] - [ 0.0003696900000000, -0.0003113800000000, -0.0000330300000000 ] - [ -0.0003696900000000, 0.0003113800000000, -0.0000330300000000 ] - [ 0.0003113800000000, 0.0003696900000000, -0.0000330300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013306000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000084200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000084200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000072100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015249700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000060300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000060300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000061900000000 ] - [ -0.0014202600000000, 0.0023249700000000, 0.0015522600000000 ] - [ 0.0000435600000000, -0.0000393400000000, 0.0000049800000000 ] - [ -0.0001278700000000, -0.0004532400000000, 0.0000897100000000 ] - [ -0.0000223800000000, -0.0001221900000000, 0.0000056900000000 ] - [ 0.0012582500000000, -0.0024506000000000, 0.0015492700000000 ] - [ -0.0001919900000000, -0.0001095500000000, 0.0000072300000000 ] - [ -0.0000207800000000, 0.0003035300000000, 0.0000934100000000 ] - [ -0.0001262900000000, -0.0000269400000000, 0.0000070800000000 ] - [ -0.0023249700000000, -0.0014202600000000, 0.0015522600000000 ] - [ 0.0004532400000000, -0.0001278700000000, 0.0000897100000000 ] - [ 0.0000393400000000, 0.0000435600000000, 0.0000049800000000 ] - [ 0.0001221900000000, -0.0000223800000000, 0.0000056900000000 ] - [ 0.0024506000000000, 0.0012582500000000, 0.0015492700000000 ] - [ -0.0003035300000000, -0.0000207800000000, 0.0000934100000000 ] - [ 0.0001095500000000, -0.0001919900000000, 0.0000072300000000 ] - [ 0.0000269400000000, -0.0001262900000000, 0.0000070800000000 ] - [ 0.0014202600000000, -0.0023249700000000, 0.0015522600000000 ] - [ -0.0000435600000000, 0.0000393400000000, 0.0000049800000000 ] - [ 0.0001278700000000, 0.0004532400000000, 0.0000897100000000 ] - [ 0.0000223800000000, 0.0001221900000000, 0.0000056900000000 ] - [ -0.0012582500000000, 0.0024506000000000, 0.0015492700000000 ] - [ 0.0001919900000000, 0.0001095500000000, 0.0000072300000000 ] - [ 0.0000207800000000, -0.0003035300000000, 0.0000934100000000 ] - [ 0.0001262900000000, 0.0000269400000000, 0.0000070800000000 ] - [ 0.0023249700000000, 0.0014202600000000, 0.0015522600000000 ] - [ -0.0004532400000000, 0.0001278700000000, 0.0000897100000000 ] - [ -0.0000393400000000, -0.0000435600000000, 0.0000049800000000 ] - [ -0.0001221900000000, 0.0000223800000000, 0.0000056900000000 ] - [ -0.0024506000000000, -0.0012582500000000, 0.0015492700000000 ] - [ 0.0003035300000000, 0.0000207800000000, 0.0000934100000000 ] - [ -0.0001095500000000, 0.0001919900000000, 0.0000072300000000 ] - [ -0.0000269400000000, 0.0001262900000000, 0.0000070800000000 ] - [ 0.0000111500000000, 0.0000036200000000, -0.0034641200000000 ] - [ -0.0000111500000000, -0.0000036200000000, -0.0034641200000000 ] - [ 0.0000011600000000, 0.0000011400000000, -0.0001506000000000 ] - [ -0.0000011600000000, -0.0000011400000000, -0.0001506000000000 ] - [ -0.0000010200000000, -0.0000012400000000, 0.0011095600000000 ] - [ 0.0000010200000000, 0.0000012400000000, 0.0011095600000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001580300000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0001580300000000 ] - [ -0.0000036200000000, 0.0000111500000000, -0.0034641200000000 ] - [ -0.0000011400000000, 0.0000011600000000, -0.0001506000000000 ] - [ 0.0000036200000000, -0.0000111500000000, -0.0034641200000000 ] - [ 0.0000011400000000, -0.0000011600000000, -0.0001506000000000 ] - [ 0.0000012400000000, -0.0000010200000000, 0.0011095600000000 ] - [ -0.0000000100000000, 0.0000000200000000, 0.0001580300000000 ] - [ -0.0000012400000000, 0.0000010200000000, 0.0011095600000000 ] - [ 0.0000000100000000, -0.0000000200000000, 0.0001580300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0149019500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001205700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001205700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000349800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024635000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001374300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001374300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000496000000000 ] - [ 0.0000015000000000, 0.0000013400000000, -0.0004697300000000 ] - [ -0.0000013400000000, 0.0000015000000000, -0.0004697300000000 ] - [ 0.0000013400000000, -0.0000015000000000, -0.0004697300000000 ] - [ -0.0000015000000000, -0.0000013400000000, -0.0004697300000000 ] - [ -0.0000008300000000, -0.0000008000000000, 0.0003109500000000 ] - [ 0.0000008000000000, -0.0000008300000000, 0.0003109500000000 ] - [ -0.0000008000000000, 0.0000008300000000, 0.0003109500000000 ] - [ 0.0000008300000000, 0.0000008000000000, 0.0003109500000000 ]