# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/686aa537-03ac-4cb6-979f-3a832b6b5903/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 K6Na3AlSb4 / P6_3/mmc (194) / materials id 541707](https://mdr.nims.go.jp/datasets/00c65b4a-93aa-480a-9210-244ecf415950) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.160596829999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.080298410000000, 8.799334970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.442549980000001 ] # c points: - symbol: K # 1 coordinates: [ 0.792868490000000, 0.207131510000000, 0.541795410000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.585736980000000, 0.792868490000000, 0.041795410000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.207131510000000, 0.414263020000000, 0.041795410000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.792868490000000, 0.585736980000000, 0.541795410000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.414263020000000, 0.207131510000000, 0.541795410000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.207131510000000, 0.792868490000000, 0.458204590000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.585736980000000, 0.792868490000000, 0.458204590000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.207131510000000, 0.792868490000000, 0.041795410000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.207131510000000, 0.414263020000000, 0.458204590000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.792868490000000, 0.585736980000000, 0.958204590000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.792868490000000, 0.207131510000000, 0.958204590000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.414263020000000, 0.207131510000000, 0.958204590000000 ] mass: 39.098300 - symbol: Al # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 26.981539 - symbol: Sb # 15 coordinates: [ 0.963554290000000, 0.481777140000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.481777140000000, 0.963554290000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 17 coordinates: [ 0.481777140000000, 0.518222860000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 18 coordinates: [ 0.518222860000000, 0.481777140000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 19 coordinates: [ 0.518222860000000, 0.036445710000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.036445710000000, 0.518222860000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Na # 23 coordinates: [ 0.884077150000000, 0.115922850000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.768154300000000, 0.884077150000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.115922850000000, 0.231845700000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.884077150000000, 0.768154300000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.231845700000000, 0.115922850000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.115922850000000, 0.884077150000000, 0.750000000000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.098419415387826, 0.056822475927167, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113644951966183, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095762050640432 ] # c*unit_cell: lattice: - [ 10.160596829999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.080298410000000, 8.799334970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.442549980000001 ] # c points: - symbol: K # 1 coordinates: [ 0.792868490000000, 0.207131510000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.585736980000000, 0.792868490000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.207131510000000, 0.414263020000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.792868490000000, 0.585736980000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.414263020000000, 0.207131510000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.207131510000000, 0.792868490000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.585736980000000, 0.792868490000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.207131510000000, 0.792868490000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.207131510000000, 0.414263020000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.792868490000000, 0.585736980000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.792868490000000, 0.207131510000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.414263020000000, 0.207131510000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.963554290000000, 0.481777140000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.481777140000000, 0.963554290000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.481777140000000, 0.518222860000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.518222860000000, 0.481777140000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.518222860000000, 0.036445710000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.036445710000000, 0.518222860000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.884077150000000, 0.115922850000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.768154300000000, 0.884077150000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.115922850000000, 0.231845700000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.884077150000000, 0.768154300000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.231845700000000, 0.115922850000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.115922850000000, 0.884077150000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 28supercell: lattice: - [ 20.321193659999999, 0.000000000000000, 0.000000000000000 ] # a - [ -10.160596820000000, 17.598669940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.442549980000001 ] # c points: - symbol: K # 1 coordinates: [ 0.396434245000000, 0.103565755000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.896434245000000, 0.103565755000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.396434245000000, 0.603565755000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.896434245000000, 0.603565755000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.292868490000000, 0.396434245000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.792868490000000, 0.396434245000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.292868490000000, 0.896434245000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.792868490000000, 0.896434245000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.103565755000000, 0.207131510000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.603565755000000, 0.207131510000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.103565755000000, 0.707131510000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.603565755000000, 0.707131510000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.396434245000000, 0.292868490000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.896434245000000, 0.292868490000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.396434245000000, 0.792868490000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.896434245000000, 0.792868490000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.207131510000000, 0.103565755000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.707131510000000, 0.103565755000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.207131510000000, 0.603565755000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.707131510000000, 0.603565755000000, 0.541795410000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.103565755000000, 0.396434245000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.603565755000000, 0.396434245000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.103565755000000, 0.896434245000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.603565755000000, 0.896434245000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.292868490000000, 0.396434245000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.792868490000000, 0.396434245000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.292868490000000, 0.896434245000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.792868490000000, 0.896434245000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.103565755000000, 0.396434245000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.603565755000000, 0.396434245000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.103565755000000, 0.896434245000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.603565755000000, 0.896434245000000, 0.041795410000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.103565755000000, 0.207131510000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.603565755000000, 0.207131510000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.103565755000000, 0.707131510000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.603565755000000, 0.707131510000000, 0.458204590000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.396434245000000, 0.292868490000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.896434245000000, 0.292868490000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.396434245000000, 0.792868490000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.896434245000000, 0.792868490000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.396434245000000, 0.103565755000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.896434245000000, 0.103565755000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.396434245000000, 0.603565755000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.896434245000000, 0.603565755000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.207131510000000, 0.103565755000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.707131510000000, 0.103565755000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 47 coordinates: [ 0.207131510000000, 0.603565755000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 48 coordinates: [ 0.707131510000000, 0.603565755000000, 0.958204590000000 ] mass: 39.098300 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Sb # 57 coordinates: [ 0.481777145000000, 0.240888570000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.981777145000000, 0.240888570000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 59 coordinates: [ 0.481777145000000, 0.740888570000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 60 coordinates: [ 0.981777145000000, 0.740888570000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 61 coordinates: [ 0.240888570000000, 0.481777145000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.740888570000000, 0.481777145000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 63 coordinates: [ 0.240888570000000, 0.981777145000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 64 coordinates: [ 0.740888570000000, 0.981777145000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 65 coordinates: [ 0.240888570000000, 0.259111430000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.740888570000000, 0.259111430000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.240888570000000, 0.759111430000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.740888570000000, 0.759111430000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.259111430000000, 0.240888570000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.759111430000000, 0.240888570000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 71 coordinates: [ 0.259111430000000, 0.740888570000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 72 coordinates: [ 0.759111430000000, 0.740888570000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 73 coordinates: [ 0.259111430000000, 0.018222855000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.759111430000000, 0.018222855000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.259111430000000, 0.518222855000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.759111430000000, 0.518222855000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.018222855000000, 0.259111430000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.518222855000000, 0.259111430000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 79 coordinates: [ 0.018222855000000, 0.759111430000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 80 coordinates: [ 0.518222855000000, 0.759111430000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.442038575000000, 0.057961425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.942038575000000, 0.057961425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.442038575000000, 0.557961425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.942038575000000, 0.557961425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.384077150000000, 0.442038575000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.884077150000000, 0.442038575000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.384077150000000, 0.942038575000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.884077150000000, 0.942038575000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 97 coordinates: [ 0.057961425000000, 0.115922850000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 98 coordinates: [ 0.557961425000000, 0.115922850000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 99 coordinates: [ 0.057961425000000, 0.615922850000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 100 coordinates: [ 0.557961425000000, 0.615922850000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 101 coordinates: [ 0.442038575000000, 0.384077150000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 102 coordinates: [ 0.942038575000000, 0.384077150000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 103 coordinates: [ 0.442038575000000, 0.884077150000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 104 coordinates: [ 0.942038575000000, 0.884077150000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 101 - symbol: Na # 105 coordinates: [ 0.115922850000000, 0.057961425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 106 coordinates: [ 0.615922850000000, 0.057961425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 107 coordinates: [ 0.115922850000000, 0.557961425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 108 coordinates: [ 0.615922850000000, 0.557961425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 109 coordinates: [ 0.057961425000000, 0.442038575000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 110 coordinates: [ 0.557961425000000, 0.442038575000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 111 coordinates: [ 0.057961425000000, 0.942038575000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 112 coordinates: [ 0.557961425000000, 0.942038575000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.047750350000000, 0.098003820000000, 0.247095120000000 ] - [ 0.098003820000000, 1.160915410000000, -0.142660440000000 ] - [ 0.113761980000000, -0.065680510000000, 1.126347610000000 ]- # 2 (K) - [ 1.047750347212083, -0.098003818337121, 0.247095124999891 ] - [ -0.098003818443669, 1.160915412787917, 0.142660431059124 ] - [ 0.113761980264960, 0.065680509670361, 1.126347610000000 ]- # 3 (K) - [ 1.217497942787918, -0.000000001486513, -0.000000004999891 ] - [ -0.000000001732697, 0.991167817212083, -0.285320871059124 ] - [ -0.000000000264960, -0.131361019670361, 1.126347610000000 ]- # 4 (K) - [ 1.217497942787918, -0.000000001486513, 0.000000004999891 ] - [ -0.000000001732697, 0.991167817212083, 0.285320871059124 ] - [ 0.000000000264960, 0.131361019670361, 1.126347610000000 ]- # 5 (K) - [ 1.047750347212083, -0.098003818337121, -0.247095124999891 ] - [ -0.098003818443669, 1.160915412787917, -0.142660431059124 ] - [ -0.113761980264960, -0.065680509670361, 1.126347610000000 ]- # 6 (K) - [ 1.047750350000000, 0.098003820000000, 0.247095120000000 ] - [ 0.098003820000000, 1.160915410000000, -0.142660440000000 ] - [ 0.113761980000000, -0.065680510000000, 1.126347610000000 ]- # 7 (K) - [ 1.047750347212083, -0.098003818337121, -0.247095124999891 ] - [ -0.098003818443669, 1.160915412787917, -0.142660431059124 ] - [ -0.113761980264960, -0.065680509670361, 1.126347610000000 ]- # 8 (K) - [ 1.047750350000000, 0.098003820000000, -0.247095120000000 ] - [ 0.098003820000000, 1.160915410000000, 0.142660440000000 ] - [ -0.113761980000000, 0.065680510000000, 1.126347610000000 ]- # 9 (K) - [ 1.217497942787918, -0.000000001486513, 0.000000004999891 ] - [ -0.000000001732697, 0.991167817212083, 0.285320871059124 ] - [ 0.000000000264960, 0.131361019670361, 1.126347610000000 ]- # 10 (K) - [ 1.217497942787918, -0.000000001486513, -0.000000004999891 ] - [ -0.000000001732697, 0.991167817212083, -0.285320871059124 ] - [ -0.000000000264960, -0.131361019670361, 1.126347610000000 ]- # 11 (K) - [ 1.047750350000000, 0.098003820000000, -0.247095120000000 ] - [ 0.098003820000000, 1.160915410000000, 0.142660440000000 ] - [ -0.113761980000000, 0.065680510000000, 1.126347610000000 ]- # 12 (K) - [ 1.047750347212083, -0.098003818337121, 0.247095124999891 ] - [ -0.098003818443669, 1.160915412787917, 0.142660431059124 ] - [ 0.113761980264960, 0.065680509670361, 1.126347610000000 ]- # 13 (Al) - [ 2.371618100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.371618100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.324627650000000 ]- # 14 (Al) - [ 2.371618100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.371618100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.324627650000000 ]- # 15 (Sb) - [ -3.687527510000000, -0.744623180000000, 0.000000000000000 ] - [ -0.744623180000000, -2.827710720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.684283650000000 ]- # 16 (Sb) - [ -2.397802327373247, -0.000000000839728, 0.000000000000000 ] - [ -0.000000001900662, -4.117435902626752, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.684283650000000 ]- # 17 (Sb) - [ -3.687527507626752, 0.744623180965422, 0.000000000000000 ] - [ 0.744623181774969, -2.827710722373247, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.684283650000000 ]- # 18 (Sb) - [ -3.687527507626752, 0.744623180965422, 0.000000000000000 ] - [ 0.744623181774969, -2.827710722373247, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.684283650000000 ]- # 19 (Sb) - [ -2.397802327373247, -0.000000000839728, 0.000000000000000 ] - [ -0.000000001900662, -4.117435902626752, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.684283650000000 ]- # 20 (Sb) - [ -3.687527510000000, -0.744623180000000, 0.000000000000000 ] - [ -0.744623180000000, -2.827710720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.684283650000000 ]- # 21 (Sb) - [ -2.588310800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.588310800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.850190520000000 ]- # 22 (Sb) - [ -2.588310800000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.588310800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.850190520000001 ]- # 23 (Na) - [ 1.347208470000000, -0.391485420000000, 0.000000000000000 ] - [ -0.391485420000000, 0.895160040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.156527820000000 ]- # 24 (Na) - [ 1.347208466431220, 0.391485421847626, 0.000000000000000 ] - [ 0.391485422273245, 0.895160043568779, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.156527820000000 ]- # 25 (Na) - [ 0.669135828568780, -0.000000002552138, 0.000000000000000 ] - [ -0.000000001568733, 1.573232681431221, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.156527820000000 ]- # 26 (Na) - [ 0.669135828568780, -0.000000002552138, 0.000000000000000 ] - [ -0.000000001568733, 1.573232681431221, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.156527820000000 ]- # 27 (Na) - [ 1.347208466431220, 0.391485421847626, 0.000000000000000 ] - [ 0.391485422273245, 0.895160043568779, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.156527820000000 ]- # 28 (Na) - [ 1.347208470000000, -0.391485420000000, 0.000000000000000 ] - [ -0.391485420000000, 0.895160040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.156527820000000 ]dielectric_constant: - [ 11.413775619999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.413775630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.935600530000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0155006100000000, 0.0004535100000000, 0.0005322400000000 ] - [ 0.0000702900000000, 0.0000158100000000, 0.0000179800000000 ] - [ -0.0000418900000000, -0.0000488200000000, 0.0000204000000000 ] - [ 0.0000160700000000, 0.0000758600000000, 0.0000008500000000 ] - [ -0.0000146500000000, -0.0001007900000000, -0.0000269300000000 ] - [ -0.0000150200000000, 0.0000413900000000, 0.0000341900000000 ] - [ -0.0002188800000000, 0.0000369900000000, -0.0000956000000000 ] - [ 0.0000451400000000, -0.0000134000000000, 0.0000077200000000 ] - [ 0.0000968200000000, 0.0000232000000000, -0.0000316600000000 ] - [ -0.0000268500000000, 0.0000746700000000, 0.0000229500000000 ] - [ -0.0000264900000000, 0.0000949900000000, -0.0000656000000000 ] - [ 0.0000375600000000, 0.0000097300000000, 0.0000051800000000 ] - [ 0.0002759800000000, -0.0019643800000000, 0.0000075900000000 ] - [ 0.0000693400000000, 0.0000141500000000, 0.0000093100000000 ] - [ -0.0000691600000000, -0.0002200100000000, 0.0000436300000000 ] - [ 0.0000588800000000, 0.0000201700000000, 0.0000062600000000 ] - [ 0.0035518500000000, 0.0000601500000000, 0.0000695800000000 ] - [ 0.0002143400000000, 0.0000555400000000, 0.0000014500000000 ] - [ 0.0000061400000000, 0.0000097600000000, 0.0000529700000000 ] - [ 0.0000063000000000, 0.0000221600000000, -0.0000259400000000 ] - [ 0.0000301200000000, -0.0000038800000000, 0.0000426800000000 ] - [ -0.0000202400000000, 0.0000874300000000, -0.0000862600000000 ] - [ 0.0001655600000000, 0.0001936800000000, 0.0000833900000000 ] - [ 0.0002036100000000, -0.0000915500000000, 0.0000044200000000 ] - [ 0.0000170500000000, -0.0000852700000000, 0.0000240100000000 ] - [ 0.0000170600000000, 0.0000754300000000, -0.0000254100000000 ] - [ -0.0009119200000000, 0.0000094500000000, 0.0000562900000000 ] - [ 0.0000608800000000, -0.0000061500000000, -0.0000032500000000 ] - [ 0.0000382800000000, -0.0000091800000000, -0.0000408100000000 ] - [ 0.0000615400000000, 0.0000087600000000, 0.0000645900000000 ] - [ 0.0001209300000000, 0.0000431100000000, -0.0000394700000000 ] - [ 0.0000704300000000, -0.0000385600000000, -0.0000367500000000 ] - [ 0.0001136500000000, -0.0000188000000000, 0.0000297100000000 ] - [ 0.0027555700000000, 0.0021184900000000, -0.0009735600000000 ] - [ -0.0000255900000000, 0.0000614100000000, 0.0000673900000000 ] - [ 0.0000375500000000, -0.0000068700000000, -0.0000004800000000 ] - [ -0.0001560200000000, -0.0001114000000000, 0.0000145800000000 ] - [ 0.0000710500000000, 0.0000051100000000, -0.0000185900000000 ] - [ -0.0000791500000000, -0.0001093800000000, -0.0000086700000000 ] - [ 0.0000653400000000, 0.0000086900000000, -0.0000072600000000 ] - [ -0.0004487200000000, -0.0001128600000000, 0.0000703600000000 ] - [ 0.0000519000000000, 0.0000281300000000, -0.0000216400000000 ] - [ -0.0000615900000000, -0.0000370200000000, -0.0000250600000000 ] - [ 0.0000181700000000, 0.0000712600000000, -0.0000012500000000 ] - [ 0.0000916300000000, -0.0000329000000000, -0.0000747400000000 ] - [ 0.0000817400000000, 0.0000160900000000, 0.0000281500000000 ] - [ 0.0000150600000000, 0.0000200900000000, -0.0000609600000000 ] - [ 0.0000151900000000, 0.0000268200000000, 0.0000256000000000 ] - [ 0.0002466900000000, -0.0013704900000000, 0.0016095700000000 ] - [ 0.0001681400000000, 0.0000059100000000, 0.0000333600000000 ] - [ -0.0001449600000000, -0.0000906900000000, 0.0000171400000000 ] - [ 0.0001113900000000, 0.0000733700000000, 0.0000044700000000 ] - [ 0.0003399400000000, -0.0001166900000000, 0.0000823300000000 ] - [ 0.0001725700000000, 0.0002388000000000, 0.0001263200000000 ] - [ 0.0001266600000000, 0.0007785900000000, 0.0000983800000000 ] - [ 0.0000727300000000, -0.0000531500000000, -0.0000125700000000 ] - [ 0.0012027900000000, 0.0001172700000000, 0.0000837300000000 ] - [ -0.0002159100000000, -0.0000615400000000, -0.0000153600000000 ] - [ -0.0000221800000000, 0.0002092500000000, 0.0000562100000000 ] - [ -0.0001233000000000, -0.0001270200000000, -0.0000017200000000 ] - [ -0.0000637400000000, 0.0001364600000000, -0.0000084600000000 ] - [ -0.0000561900000000, -0.0002418700000000, -0.0000041100000000 ] - [ 0.0017220600000000, 0.0009881400000000, -0.0014267600000000 ] - [ -0.0002083900000000, 0.0000269800000000, -0.0000439900000000 ] - [ -0.0004743800000000, 0.0003583000000000, 0.0001051000000000 ] - [ -0.0001443700000000, -0.0001556200000000, -0.0001353300000000 ] - [ 0.0004581600000000, -0.0003043400000000, -0.0001181800000000 ] - [ -0.0001579000000000, 0.0000392500000000, 0.0000135700000000 ] - [ 0.0000158600000000, 0.0003002500000000, -0.0002964600000000 ] - [ -0.0002517500000000, -0.0001201600000000, 0.0001167000000000 ] - [ 0.0002343200000000, 0.0001015500000000, 0.0000644300000000 ] - [ -0.0000631900000000, -0.0000388700000000, -0.0000114100000000 ] - [ 0.0009055400000000, 0.0004763400000000, 0.0000039400000000 ] - [ -0.0002370600000000, 0.0000159600000000, 0.0000395200000000 ] - [ 0.0000389300000000, 0.0001378000000000, -0.0000125400000000 ] - [ -0.0000350500000000, -0.0000823300000000, -0.0000093300000000 ] - [ -0.0002038300000000, -0.0000177300000000, -0.0000105800000000 ] - [ 0.0011188000000000, 0.0004566200000000, 0.0004476700000000 ] - [ -0.0002104400000000, -0.0003033700000000, -0.0000016700000000 ] - [ -0.0000978100000000, 0.0001542600000000, -0.0000531900000000 ] - [ -0.0001748000000000, -0.0000252700000000, 0.0000193900000000 ] - [ 0.0001338000000000, 0.0000871300000000, -0.0001137900000000 ] - [ -0.0000433900000000, -0.0000810100000000, 0.0000286400000000 ] - [ 0.0000946300000000, -0.0000152300000000, -0.0000390400000000 ] - [ -0.0003332800000000, -0.0001098000000000, -0.0000418900000000 ] - [ 0.0028804500000000, -0.0009545900000000, -0.0002325000000000 ] - [ -0.0000485100000000, -0.0000754400000000, -0.0000286900000000 ] - [ 0.0000842100000000, 0.0001246200000000, 0.0000217800000000 ] - [ -0.0000695200000000, -0.0005702300000000, -0.0023552700000000 ] - [ 0.0001655400000000, -0.0000721800000000, 0.0000215400000000 ] - [ 0.0000713200000000, -0.0000918900000000, 0.0000205000000000 ] - [ 0.0000642000000000, -0.0000167800000000, 0.0000023500000000 ] - [ 0.0000177000000000, -0.0000180100000000, -0.0000162200000000 ] - [ 0.0001453000000000, 0.0001077900000000, -0.0000112200000000 ] - [ -0.0002048700000000, -0.0010141700000000, 0.0008193300000000 ] - [ 0.0001855100000000, 0.0000748200000000, -0.0000278100000000 ] - [ 0.0000613200000000, -0.0000984400000000, -0.0000131300000000 ] - [ 0.0019122500000000, 0.0002091900000000, 0.0017088200000000 ] - [ 0.0000058800000000, -0.0000352800000000, -0.0000003400000000 ] - [ 0.0000321600000000, -0.0001316600000000, -0.0000175600000000 ] - [ -0.0001114900000000, 0.0000736300000000, 0.0000529900000000 ] - [ 0.0000292400000000, 0.0001562500000000, 0.0000039800000000 ] - [ -0.0000489200000000, -0.0001530400000000, -0.0002333600000000 ] - [ 0.0000137000000000, 0.0001484100000000, 0.0000133100000000 ] - [ 0.0000073600000000, -0.0000225600000000, 0.0000586200000000 ] - [ 0.0001214800000000, 0.0000662000000000, -0.0001868200000000 ] - [ -0.0001012900000000, -0.0000682900000000, 0.0000112700000000 ] - [ -0.0000794900000000, -0.0000333000000000, 0.0000186500000000 ] - [ -0.0000330000000000, 0.0000379100000000, -0.0000024100000000 ] - [ -0.0001255800000000, 0.0001992300000000, -0.0000367200000000 ] - [ 0.0000325600000000, 0.0000700900000000, -0.0000411400000000 ] - [ 0.0001571600000000, -0.0000701400000000, 0.0001824000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0153836100000000, -0.0003680800000000, -0.0005236300000000 ] - [ -0.0000863200000000, -0.0000066800000000, -0.0000244500000000 ] - [ 0.0000264000000000, 0.0000584300000000, -0.0000268700000000 ] - [ -0.0000318100000000, -0.0000666500000000, -0.0000071900000000 ] - [ -0.0000002500000000, 0.0000933300000000, 0.0000198200000000 ] - [ -0.0000005600000000, -0.0000495000000000, -0.0000415200000000 ] - [ 0.0002027200000000, -0.0000450100000000, 0.0000881300000000 ] - [ -0.0000600200000000, 0.0000053900000000, -0.0000151000000000 ] - [ -0.0000977000000000, -0.0000064600000000, 0.0000243700000000 ] - [ 0.0000255600000000, -0.0000566200000000, -0.0000308100000000 ] - [ 0.0000258800000000, -0.0000773800000000, 0.0000581200000000 ] - [ -0.0000384700000000, 0.0000074700000000, -0.0000125900000000 ] - [ -0.0002671400000000, 0.0019536700000000, -0.0000150100000000 ] - [ -0.0000690100000000, -0.0000312300000000, -0.0000166600000000 ] - [ 0.0000710100000000, 0.0002037200000000, -0.0000510600000000 ] - [ -0.0000577000000000, -0.0000379500000000, -0.0000133700000000 ] - [ -0.0035826100000000, -0.0000527400000000, -0.0000776500000000 ] - [ -0.0001993200000000, -0.0000485900000000, -0.0000089600000000 ] - [ 0.0000091700000000, -0.0000013800000000, -0.0000603800000000 ] - [ 0.0000093600000000, -0.0000142400000000, 0.0000185900000000 ] - [ -0.0000143100000000, -0.0000051000000000, -0.0000363500000000 ] - [ 0.0000359600000000, -0.0000966500000000, 0.0000927900000000 ] - [ -0.0001507800000000, -0.0002055400000000, -0.0000780500000000 ] - [ -0.0001868400000000, 0.0000812300000000, 0.0000017300000000 ] - [ -0.0000321500000000, 0.0000775600000000, -0.0000165800000000 ] - [ -0.0000321400000000, -0.0000830600000000, 0.0000330500000000 ] - [ 0.0008963900000000, -0.0000078900000000, -0.0000462800000000 ] - [ -0.0000763700000000, -0.0000022600000000, 0.0000107200000000 ] - [ -0.0000225400000000, 0.0000003000000000, 0.0000344300000000 ] - [ -0.0000453100000000, -0.0000182300000000, -0.0000714300000000 ] - [ -0.0001047800000000, -0.0000525600000000, 0.0000329400000000 ] - [ -0.0000545500000000, 0.0000288700000000, 0.0000305900000000 ] - [ -0.0001145500000000, 0.0000365400000000, -0.0000226700000000 ] - [ -0.0027297800000000, -0.0020753900000000, 0.0009684800000000 ] - [ 0.0000249000000000, -0.0000440200000000, -0.0000601400000000 ] - [ -0.0000385000000000, 0.0000243500000000, 0.0000075800000000 ] - [ 0.0001583800000000, 0.0000940900000000, -0.0000073300000000 ] - [ -0.0000706300000000, -0.0000223300000000, 0.0000260600000000 ] - [ 0.0000799700000000, 0.0000917100000000, 0.0000160300000000 ] - [ -0.0000641600000000, -0.0000259900000000, 0.0000146500000000 ] - [ 0.0004328200000000, 0.0001226700000000, -0.0000684500000000 ] - [ -0.0000675000000000, -0.0000193000000000, 0.0000281500000000 ] - [ 0.0000462300000000, 0.0000466300000000, 0.0000316100000000 ] - [ -0.0000339400000000, -0.0000619500000000, 0.0000073900000000 ] - [ -0.0000762900000000, 0.0000399200000000, 0.0000829900000000 ] - [ -0.0000663100000000, -0.0000077600000000, -0.0000210200000000 ] - [ 0.0000001400000000, -0.0000116200000000, 0.0000681200000000 ] - [ 0.0000002500000000, -0.0000190200000000, -0.0000185300000000 ] - [ -0.0002445800000000, 0.0013760000000000, -0.0016268700000000 ] - [ -0.0001689900000000, -0.0000064200000000, -0.0000331700000000 ] - [ 0.0001445200000000, 0.0000921400000000, -0.0000174100000000 ] - [ -0.0001122100000000, -0.0000728000000000, -0.0000043700000000 ] - [ -0.0003410600000000, 0.0001169200000000, -0.0000833200000000 ] - [ -0.0001762400000000, -0.0002398900000000, -0.0001248800000000 ] - [ -0.0001285300000000, -0.0007774600000000, -0.0000945500000000 ] - [ -0.0000713800000000, 0.0000520500000000, 0.0000126100000000 ] - [ -0.0012453500000000, -0.0001440800000000, -0.0000835700000000 ] - [ 0.0001739400000000, 0.0000374100000000, 0.0000152900000000 ] - [ -0.0000200500000000, -0.0002347800000000, -0.0000567500000000 ] - [ 0.0000810700000000, 0.0001031400000000, 0.0000017400000000 ] - [ 0.0000642000000000, -0.0001869700000000, 0.0000085200000000 ] - [ 0.0000581200000000, 0.0001946800000000, 0.0000035500000000 ] - [ -0.0017336900000000, -0.0010727900000000, 0.0014542100000000 ] - [ 0.0002094400000000, -0.0000757000000000, 0.0000442800000000 ] - [ 0.0004386900000000, -0.0003387100000000, -0.0001068300000000 ] - [ 0.0001062900000000, 0.0001768700000000, 0.0001335400000000 ] - [ -0.0004969400000000, 0.0003279300000000, 0.0001181800000000 ] - [ 0.0001180900000000, -0.0000158600000000, -0.0000138700000000 ] - [ 0.0000241000000000, -0.0003246800000000, 0.0003003100000000 ] - [ 0.0002901200000000, 0.0000971100000000, -0.0001155900000000 ] - [ -0.0001939300000000, -0.0001248300000000, -0.0000644700000000 ] - [ 0.0001034900000000, 0.0000161200000000, 0.0000116400000000 ] - [ -0.0009167700000000, -0.0004349200000000, -0.0000193000000000 ] - [ 0.0002380900000000, 0.0000346800000000, -0.0000399800000000 ] - [ -0.0000394900000000, -0.0000893100000000, 0.0000126700000000 ] - [ 0.0000351300000000, 0.0001317100000000, 0.0000094000000000 ] - [ 0.0002483500000000, 0.0000425200000000, 0.0000106300000000 ] - [ -0.0010755700000000, -0.0004308600000000, -0.0004460100000000 ] - [ 0.0002523100000000, 0.0003267700000000, 0.0000006500000000 ] - [ 0.0001406100000000, -0.0001306900000000, 0.0000537500000000 ] - [ 0.0001744700000000, 0.0000259100000000, -0.0000195800000000 ] - [ -0.0001340600000000, -0.0000870600000000, 0.0001125900000000 ] - [ 0.0000439900000000, 0.0000806500000000, -0.0000285900000000 ] - [ -0.0000953700000000, 0.0000150800000000, 0.0000389200000000 ] - [ 0.0003360100000000, 0.0001118900000000, 0.0000423700000000 ] - [ -0.0027615300000000, 0.0008824400000000, 0.0002148900000000 ] - [ 0.0000492000000000, 0.0000751000000000, 0.0000285100000000 ] - [ -0.0000847500000000, -0.0001252500000000, -0.0000217500000000 ] - [ 0.0001990800000000, 0.0004878500000000, 0.0023512200000000 ] - [ -0.0000245500000000, -0.0000089600000000, -0.0000216100000000 ] - [ 0.0000694000000000, 0.0000112000000000, -0.0000207700000000 ] - [ 0.0000786600000000, -0.0000659100000000, -0.0000021200000000 ] - [ 0.0001708400000000, 0.0001133800000000, 0.0000082400000000 ] - [ 0.0000419900000000, -0.0000129400000000, 0.0000029000000000 ] - [ 0.0003861300000000, 0.0011060700000000, -0.0008273900000000 ] - [ 0.0000009600000000, 0.0000195300000000, 0.0000205300000000 ] - [ -0.0000499800000000, -0.0001105300000000, 0.0000214000000000 ] - [ -0.0018790000000000, -0.0004170900000000, -0.0016771200000000 ] - [ 0.0000056000000000, -0.0001745900000000, 0.0000083200000000 ] - [ -0.0000206100000000, -0.0000790000000000, 0.0000256900000000 ] - [ 0.0001006700000000, 0.0001349500000000, -0.0000613200000000 ] - [ -0.0000407900000000, 0.0000553000000000, -0.0000123200000000 ] - [ 0.0000389100000000, 0.0003596100000000, 0.0002260200000000 ] - [ -0.0000249100000000, 0.0000635200000000, -0.0000217700000000 ] - [ -0.0001947300000000, -0.0000728500000000, -0.0000512600000000 ] - [ -0.0003054600000000, -0.0001605400000000, 0.0001959900000000 ] - [ -0.0000888000000000, -0.0000279700000000, -0.0000028300000000 ] - [ -0.0001071600000000, -0.0000610300000000, -0.0000104600000000 ] - [ -0.0001105700000000, 0.0000447600000000, 0.0000023800000000 ] - [ -0.0000170900000000, -0.0001169900000000, 0.0000371200000000 ] - [ -0.0001745000000000, 0.0000109200000000, 0.0000416500000000 ] - [ -0.0003002400000000, 0.0001526100000000, -0.0001841400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005328400000000, -0.0003076400000000, -0.0139082900000000 ] - [ 0.0000142000000000, -0.0000110400000000, 0.0000044200000000 ] - [ 0.0000166600000000, -0.0000067700000000, 0.0000044200000000 ] - [ -0.0000028600000000, 0.0000016500000000, -0.0001084400000000 ] - [ 0.0000312600000000, -0.0000965500000000, 0.0000765200000000 ] - [ -0.0000300700000000, -0.0000224500000000, 0.0000765900000000 ] - [ -0.0000990200000000, 0.0000802900000000, 0.0002383300000000 ] - [ 0.0000048500000000, 0.0000002500000000, -0.0000189600000000 ] - [ 0.0000992400000000, 0.0000212100000000, 0.0000765200000000 ] - [ -0.0001190400000000, 0.0000456100000000, 0.0002383300000000 ] - [ 0.0000044100000000, 0.0000372600000000, 0.0000765900000000 ] - [ 0.0000022100000000, -0.0000043300000000, -0.0000189600000000 ] - [ -0.0000596500000000, 0.0000374500000000, -0.0008568400000000 ] - [ 0.0000323100000000, -0.0000146400000000, -0.0000432600000000 ] - [ 0.0000424500000000, 0.0000230700000000, -0.0000104400000000 ] - [ -0.0000431700000000, 0.0000324600000000, -0.0000431200000000 ] - [ -0.0000622600000000, 0.0000329300000000, -0.0008568400000000 ] - [ 0.0000012400000000, -0.0000483000000000, -0.0000104400000000 ] - [ 0.0000288300000000, -0.0000206600000000, -0.0000432600000000 ] - [ -0.0000496900000000, 0.0000211600000000, -0.0000431200000000 ] - [ 0.0000463500000000, -0.0000267600000000, -0.0000084700000000 ] - [ -0.0000823900000000, -0.0001490000000000, -0.0003158700000000 ] - [ 0.0000878400000000, 0.0001458500000000, -0.0003158700000000 ] - [ 0.0000082500000000, -0.0000047600000000, 0.0000705400000000 ] - [ 0.0000226000000000, -0.0000938500000000, -0.0000736800000000 ] - [ -0.0000268400000000, -0.0000219300000000, -0.0000737100000000 ] - [ -0.0000576900000000, 0.0011513400000000, -0.0005593600000000 ] - [ 0.0000003000000000, -0.0000029000000000, 0.0000155400000000 ] - [ 0.0000444800000000, -0.0000256800000000, 0.0000087000000000 ] - [ -0.0000610200000000, -0.0000851400000000, 0.0002407400000000 ] - [ 0.0000432300000000, 0.0000954200000000, 0.0002407400000000 ] - [ 0.0000409000000000, -0.0000236100000000, -0.0000390400000000 ] - [ 0.0000925700000000, 0.0000273500000000, -0.0000736800000000 ] - [ -0.0010259300000000, -0.0005257100000000, -0.0005593600000000 ] - [ 0.0000055700000000, 0.0000342100000000, -0.0000737100000000 ] - [ 0.0000026600000000, 0.0000011900000000, 0.0000155400000000 ] - [ -0.0000891700000000, 0.0000327200000000, 0.0003817400000000 ] - [ 0.0000332300000000, -0.0000137800000000, 0.0000453500000000 ] - [ 0.0000371100000000, -0.0000148700000000, 0.0000176100000000 ] - [ -0.0000416700000000, 0.0000427100000000, 0.0000452600000000 ] - [ -0.0000769200000000, 0.0000444100000000, 0.0022353000000000 ] - [ 0.0000180200000000, -0.0000144800000000, -0.0000022800000000 ] - [ 0.0000215500000000, -0.0000083700000000, -0.0000022800000000 ] - [ -0.0000024800000000, 0.0000014300000000, 0.0000983300000000 ] - [ -0.0000729200000000, 0.0000608600000000, 0.0003817400000000 ] - [ 0.0000314400000000, -0.0000247000000000, 0.0000176100000000 ] - [ 0.0000285500000000, -0.0000218900000000, 0.0000453500000000 ] - [ -0.0000578300000000, 0.0000147300000000, 0.0000452600000000 ] - [ 0.0020821800000000, -0.0012021400000000, 0.0022552500000000 ] - [ 0.0000111600000000, 0.0000796100000000, -0.0000030900000000 ] - [ -0.0000633700000000, -0.0000494700000000, -0.0000030900000000 ] - [ 0.0000371700000000, -0.0000214600000000, 0.0000084300000000 ] - [ -0.0000041900000000, 0.0000024200000000, -0.0000295300000000 ] - [ 0.0005361000000000, 0.0001786100000000, 0.0001460800000000 ] - [ 0.0001133700000000, -0.0005535800000000, 0.0001460800000000 ] - [ -0.0000276800000000, 0.0000159800000000, 0.0000055800000000 ] - [ -0.0000891400000000, 0.0002290100000000, 0.0003652600000000 ] - [ -0.0000927700000000, -0.0000284000000000, -0.0000022200000000 ] - [ -0.0000325100000000, 0.0000513400000000, -0.0000021600000000 ] - [ -0.0000468000000000, -0.0000842900000000, 0.0000024500000000 ] - [ -0.0000358800000000, -0.0000094600000000, 0.0000023000000000 ] - [ -0.0001826700000000, -0.0003894800000000, -0.0000348400000000 ] - [ -0.0012074900000000, -0.0016152600000000, 0.0019808700000000 ] - [ 0.0000236000000000, -0.0000089100000000, 0.0000214400000000 ] - [ 0.0001090400000000, -0.0000629500000000, -0.0000149300000000 ] - [ -0.0003942500000000, 0.0001167400000000, 0.0000358900000000 ] - [ -0.0002982300000000, 0.0002830600000000, 0.0000358900000000 ] - [ 0.0000271600000000, -0.0000156800000000, -0.0000116100000000 ] - [ -0.0005880400000000, 0.0003395000000000, 0.0000161600000000 ] - [ 0.0000945400000000, -0.0000402900000000, -0.0000215400000000 ] - [ 0.0000821600000000, -0.0000617300000000, -0.0000215400000000 ] - [ 0.0000229600000000, -0.0000132500000000, 0.0000002100000000 ] - [ -0.0002429000000000, -0.0000373100000000, 0.0003652600000000 ] - [ -0.0000607200000000, 0.0000024800000000, -0.0000021600000000 ] - [ -0.0000217800000000, 0.0000945400000000, -0.0000022200000000 ] - [ 0.0000495900000000, 0.0000826800000000, 0.0000024500000000 ] - [ -0.0000097500000000, 0.0000358000000000, 0.0000023000000000 ] - [ 0.0007951100000000, 0.0018533500000000, 0.0019808700000000 ] - [ 0.0002459700000000, 0.0003529400000000, -0.0000348400000000 ] - [ 0.0000195200000000, -0.0000159800000000, 0.0000214400000000 ] - [ -0.0000829900000000, -0.0000782500000000, -0.0001693900000000 ] - [ -0.0001188200000000, 0.0000686000000000, -0.0003399700000000 ] - [ -0.0000455200000000, 0.0000262800000000, -0.0000550800000000 ] - [ 0.0000262700000000, 0.0001110000000000, -0.0001693900000000 ] - [ -0.0000398700000000, -0.0000830600000000, 0.0001672400000000 ] - [ -0.0002370900000000, 0.0001368900000000, 0.0011805900000000 ] - [ -0.0000387100000000, 0.0000223500000000, 0.0000531600000000 ] - [ 0.0000519900000000, 0.0000760600000000, 0.0001672400000000 ] - [ -0.0023556500000000, 0.0013600400000000, 0.0040705100000000 ] - [ 0.0001053100000000, -0.0000254300000000, -0.0000064900000000 ] - [ 0.0000746700000000, -0.0000784900000000, -0.0000064900000000 ] - [ 0.0000368500000000, -0.0000212800000000, 0.0000025700000000 ] - [ 0.0000927100000000, 0.0000798000000000, 0.0000044200000000 ] - [ 0.0001448600000000, 0.0000515000000000, -0.0000026400000000 ] - [ 0.0009269500000000, -0.0014932000000000, 0.0006340600000000 ] - [ 0.0000993200000000, 0.0000713300000000, 0.0000078200000000 ] - [ -0.0000227600000000, -0.0001201900000000, 0.0000044200000000 ] - [ 0.0017566200000000, -0.0000561700000000, 0.0006340600000000 ] - [ 0.0000278300000000, -0.0001512000000000, -0.0000026400000000 ] - [ -0.0000121200000000, -0.0001216800000000, 0.0000078200000000 ] - [ 0.0001440500000000, -0.0001703600000000, -0.0000213300000000 ] - [ -0.0000051600000000, 0.0000663500000000, 0.0000001700000000 ] - [ -0.0000891100000000, 0.0000548100000000, 0.0000281200000000 ] - [ 0.0000406700000000, 0.0001328100000000, -0.0000051000000000 ] - [ 0.0002195600000000, -0.0000395700000000, -0.0000213300000000 ] - [ -0.0000920200000000, 0.0000497700000000, 0.0000281200000000 ] - [ -0.0000600400000000, -0.0000287100000000, 0.0000001700000000 ] - [ -0.0000946800000000, -0.0001016200000000, -0.0000051000000000 ] - [ -0.0000424100000000, 0.0000244900000000, -0.0000011300000000 ] - [ -0.0001898200000000, 0.0002510100000000, 0.0000301000000000 ] - [ -0.0003122900000000, 0.0000388800000000, 0.0000301000000000 ] - [ -0.0000746100000000, 0.0000430800000000, -0.0000928800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005240200000000, 0.0003025400000000, 0.0139776200000000 ] - [ -0.0000291900000000, 0.0000196400000000, -0.0000099900000000 ] - [ -0.0000316000000000, 0.0000154600000000, -0.0000099900000000 ] - [ -0.0000120200000000, 0.0000069400000000, 0.0001030800000000 ] - [ -0.0000454600000000, 0.0000894000000000, -0.0000833900000000 ] - [ 0.0000156400000000, 0.0000149700000000, -0.0000832900000000 ] - [ 0.0000835900000000, -0.0000882400000000, -0.0002456600000000 ] - [ -0.0000189400000000, -0.0000076900000000, 0.0000124600000000 ] - [ -0.0001001500000000, -0.0000053300000000, -0.0000833900000000 ] - [ 0.0001182100000000, -0.0000282700000000, -0.0002456600000000 ] - [ -0.0000051400000000, -0.0000210300000000, -0.0000832900000000 ] - [ -0.0000028100000000, 0.0000202400000000, 0.0000124600000000 ] - [ 0.0000648800000000, -0.0000617400000000, 0.0008511300000000 ] - [ -0.0000318200000000, -0.0000014100000000, 0.0000367700000000 ] - [ -0.0000418100000000, -0.0000386800000000, 0.0000038200000000 ] - [ 0.0000440100000000, -0.0000490400000000, 0.0000369000000000 ] - [ 0.0000859100000000, -0.0000253100000000, 0.0008511300000000 ] - [ 0.0000125900000000, 0.0000555500000000, 0.0000038200000000 ] - [ -0.0000146900000000, 0.0000282600000000, 0.0000367700000000 ] - [ 0.0000644800000000, -0.0000136000000000, 0.0000369000000000 ] - [ -0.0000316400000000, 0.0000182600000000, 0.0000139000000000 ] - [ 0.0000976200000000, 0.0001402800000000, 0.0003217600000000 ] - [ -0.0000726800000000, -0.0001546900000000, 0.0003217600000000 ] - [ 0.0000066000000000, -0.0000038100000000, -0.0000652300000000 ] - [ -0.0000369200000000, 0.0000865500000000, 0.0000802700000000 ] - [ 0.0000126500000000, 0.0000146600000000, 0.0000802000000000 ] - [ 0.0000436600000000, -0.0011508400000000, 0.0005723500000000 ] - [ -0.0000147000000000, -0.0000047700000000, -0.0000093700000000 ] - [ -0.0000297600000000, 0.0000171800000000, -0.0000143700000000 ] - [ 0.0000758700000000, 0.0000765400000000, -0.0002477200000000 ] - [ -0.0000283500000000, -0.0001039700000000, -0.0002477200000000 ] - [ -0.0000254800000000, 0.0000147100000000, 0.0000336200000000 ] - [ -0.0000934100000000, -0.0000113000000000, 0.0000802700000000 ] - [ 0.0010184900000000, 0.0005376100000000, 0.0005723500000000 ] - [ -0.0000063700000000, -0.0000182800000000, 0.0000802000000000 ] - [ -0.0000032200000000, 0.0000151200000000, -0.0000093700000000 ] - [ 0.0000903400000000, -0.0000469800000000, -0.0003754900000000 ] - [ -0.0000327800000000, -0.0000022100000000, -0.0000391400000000 ] - [ -0.0000367000000000, -0.0000019300000000, -0.0000115800000000 ] - [ 0.0000425600000000, -0.0000588200000000, -0.0000392500000000 ] - [ 0.0000607700000000, -0.0000350800000000, -0.0022038500000000 ] - [ -0.0000327700000000, 0.0000229100000000, 0.0000076400000000 ] - [ -0.0000362200000000, 0.0000169200000000, 0.0000076400000000 ] - [ -0.0000123700000000, 0.0000071400000000, -0.0000935600000000 ] - [ 0.0000858600000000, -0.0000547500000000, -0.0003754900000000 ] - [ -0.0000166800000000, 0.0000327500000000, -0.0000115800000000 ] - [ -0.0000144800000000, 0.0000295000000000, -0.0000391400000000 ] - [ 0.0000722200000000, -0.0000074400000000, -0.0000392500000000 ] - [ -0.0021193100000000, 0.0012235800000000, -0.0022952000000000 ] - [ -0.0000129200000000, -0.0000789600000000, 0.0000027500000000 ] - [ 0.0000619200000000, 0.0000506800000000, 0.0000027500000000 ] - [ -0.0000384800000000, 0.0000222200000000, -0.0000084600000000 ] - [ 0.0000050700000000, -0.0000029300000000, 0.0000294600000000 ] - [ -0.0005397400000000, -0.0001772800000000, -0.0001396900000000 ] - [ -0.0001163500000000, 0.0005560700000000, -0.0001396900000000 ] - [ 0.0000293700000000, -0.0000169600000000, -0.0000055500000000 ] - [ 0.0000441900000000, -0.0002282400000000, -0.0004062200000000 ] - [ 0.0000465100000000, 0.0000017200000000, 0.0000021900000000 ] - [ -0.0000141700000000, -0.0000780900000000, 0.0000015700000000 ] - [ 0.0000001300000000, 0.0000575400000000, -0.0000025200000000 ] - [ 0.0000360500000000, -0.0000444400000000, -0.0000024300000000 ] - [ 0.0001840400000000, 0.0003378000000000, 0.0000325900000000 ] - [ 0.0011721000000000, 0.0015117500000000, -0.0019467800000000 ] - [ -0.0000233000000000, -0.0000448700000000, -0.0000211600000000 ] - [ -0.0001520700000000, 0.0000878000000000, 0.0000147500000000 ] - [ 0.0003502200000000, -0.0000922400000000, -0.0000360200000000 ] - [ 0.0002549900000000, -0.0002571800000000, -0.0000360200000000 ] - [ -0.0000716300000000, 0.0000413600000000, 0.0000113400000000 ] - [ 0.0006351400000000, -0.0003667000000000, -0.0000174800000000 ] - [ -0.0000503100000000, 0.0000149000000000, 0.0000208200000000 ] - [ -0.0000380600000000, 0.0000361200000000, 0.0000208200000000 ] - [ 0.0000211700000000, -0.0000122200000000, -0.0000002600000000 ] - [ 0.0002197600000000, 0.0000758500000000, -0.0004062200000000 ] - [ 0.0000605400000000, 0.0000513100000000, 0.0000015700000000 ] - [ 0.0000217600000000, -0.0000411400000000, 0.0000021900000000 ] - [ -0.0000497700000000, -0.0000288800000000, -0.0000025200000000 ] - [ 0.0000565100000000, -0.0000090000000000, -0.0000024300000000 ] - [ -0.0007231600000000, -0.0017709400000000, -0.0019467800000000 ] - [ -0.0002005200000000, -0.0003282800000000, 0.0000325900000000 ] - [ 0.0000272100000000, 0.0000426200000000, -0.0000211600000000 ] - [ 0.0000824400000000, 0.0000786300000000, 0.0001696200000000 ] - [ 0.0001137900000000, -0.0000657000000000, 0.0003368600000000 ] - [ 0.0000459100000000, -0.0000265100000000, 0.0000550900000000 ] - [ -0.0000268700000000, -0.0001107100000000, 0.0001696200000000 ] - [ 0.0000405300000000, 0.0000832000000000, -0.0001679400000000 ] - [ 0.0002345000000000, -0.0001353900000000, -0.0011808300000000 ] - [ 0.0000392700000000, -0.0000226700000000, -0.0000535200000000 ] - [ -0.0000517900000000, -0.0000767000000000, -0.0001679400000000 ] - [ 0.0025253300000000, -0.0014580000000000, -0.0041176100000000 ] - [ 0.0000301400000000, -0.0000528900000000, 0.0000062400000000 ] - [ 0.0000608800000000, 0.0000003400000000, 0.0000062400000000 ] - [ 0.0000991200000000, -0.0000572200000000, -0.0000024800000000 ] - [ 0.0000899500000000, 0.0000119300000000, -0.0000044200000000 ] - [ 0.0000367700000000, 0.0000404100000000, 0.0000023700000000 ] - [ -0.0007424900000000, 0.0015708900000000, -0.0006357500000000 ] - [ 0.0000833500000000, 0.0000204800000000, -0.0000076300000000 ] - [ 0.0000346500000000, -0.0000838600000000, -0.0000044200000000 ] - [ -0.0017316800000000, -0.0001424300000000, -0.0006357500000000 ] - [ -0.0000166100000000, -0.0000520400000000, 0.0000023700000000 ] - [ 0.0000239400000000, -0.0000824200000000, -0.0000076300000000 ] - [ -0.0001556800000000, 0.0003739400000000, 0.0000203500000000 ] - [ -0.0000066200000000, 0.0001366500000000, -0.0000003100000000 ] - [ 0.0000775100000000, 0.0001466400000000, -0.0000263300000000 ] - [ -0.0000524300000000, 0.0000719600000000, 0.0000049000000000 ] - [ -0.0004016800000000, -0.0000521400000000, 0.0000203500000000 ] - [ -0.0000882400000000, -0.0001404400000000, -0.0000263300000000 ] - [ -0.0001216500000000, -0.0000625900000000, -0.0000003100000000 ] - [ -0.0000885400000000, 0.0000094300000000, 0.0000049000000000 ] - [ -0.0000942600000000, 0.0000544200000000, 0.0000009500000000 ] - [ 0.0000536600000000, -0.0001722600000000, -0.0000292000000000 ] - [ 0.0001760100000000, 0.0000396600000000, -0.0000292000000000 ] - [ -0.0000598400000000, 0.0000345500000000, 0.0000908500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002383700000000, -0.0013729200000000, 0.0021066600000000 ] - [ 0.0001622200000000, 0.0000935300000000, 0.0000092000000000 ] - [ -0.0001517700000000, -0.0001708300000000, -0.0000654200000000 ] - [ 0.0001056700000000, 0.0000769200000000, 0.0000353800000000 ] - [ 0.0001641400000000, -0.0008080600000000, 0.0005360200000000 ] - [ 0.0003334800000000, 0.0001127800000000, -0.0000063400000000 ] - [ 0.0001211700000000, -0.0002163700000000, 0.0001111800000000 ] - [ 0.0000655700000000, 0.0000496100000000, -0.0000309500000000 ] - [ 0.0010296700000000, 0.0002654500000000, 0.0004213700000000 ] - [ 0.0010335000000000, -0.0002472300000000, -0.0004247200000000 ] - [ 0.0001380600000000, 0.0000076400000000, -0.0000025500000000 ] - [ -0.0000197100000000, 0.0000075900000000, -0.0000025800000000 ] - [ -0.0021324600000000, -0.0000117000000000, -0.0000061500000000 ] - [ 0.0002389600000000, -0.0000069500000000, -0.0000034700000000 ] - [ -0.0000617500000000, -0.0001463400000000, -0.0000778700000000 ] - [ -0.0000609600000000, 0.0001321400000000, 0.0000715000000000 ] - [ 0.0002523100000000, 0.0013727700000000, -0.0020947500000000 ] - [ 0.0001749600000000, -0.0000859700000000, -0.0000156000000000 ] - [ 0.0001179800000000, -0.0000698700000000, -0.0000412900000000 ] - [ -0.0001375900000000, 0.0001779600000000, 0.0000591700000000 ] - [ 0.0003479600000000, -0.0001212400000000, -0.0000027900000000 ] - [ 0.0001841200000000, 0.0008007800000000, 0.0005393100000000 ] - [ 0.0001352500000000, 0.0002080300000000, 0.0001180800000000 ] - [ 0.0000786300000000, -0.0000564000000000, -0.0000262000000000 ] - [ 0.0001641400000000, -0.0008080600000000, -0.0005360200000000 ] - [ 0.0003334800000000, 0.0001127800000000, 0.0000063400000000 ] - [ 0.0001211700000000, -0.0002163700000000, -0.0001111800000000 ] - [ 0.0000655700000000, 0.0000496100000000, 0.0000309500000000 ] - [ 0.0003479600000000, -0.0001212400000000, 0.0000027900000000 ] - [ 0.0001841200000000, 0.0008007800000000, -0.0005393100000000 ] - [ 0.0001352500000000, 0.0002080300000000, -0.0001180800000000 ] - [ 0.0000786300000000, -0.0000564000000000, 0.0000262000000000 ] - [ 0.0010296700000000, 0.0002654500000000, -0.0004213700000000 ] - [ 0.0010335000000000, -0.0002472300000000, 0.0004247200000000 ] - [ 0.0001380600000000, 0.0000076400000000, 0.0000025500000000 ] - [ -0.0000197100000000, 0.0000075900000000, 0.0000025800000000 ] - [ -0.0021324600000000, -0.0000117000000000, 0.0000061500000000 ] - [ 0.0002389600000000, -0.0000069500000000, 0.0000034700000000 ] - [ -0.0000617500000000, -0.0001463400000000, 0.0000778700000000 ] - [ -0.0000609600000000, 0.0001321400000000, -0.0000715000000000 ] - [ 0.0002383700000000, -0.0013729200000000, -0.0021066600000000 ] - [ 0.0001622200000000, 0.0000935300000000, -0.0000092000000000 ] - [ -0.0001517700000000, -0.0001708300000000, 0.0000654200000000 ] - [ 0.0001056700000000, 0.0000769200000000, -0.0000353800000000 ] - [ 0.0002523100000000, 0.0013727700000000, 0.0020947500000000 ] - [ 0.0001749600000000, -0.0000859700000000, 0.0000156000000000 ] - [ 0.0001179800000000, -0.0000698700000000, 0.0000412900000000 ] - [ -0.0001375900000000, 0.0001779600000000, -0.0000591700000000 ] - [ -0.0921118100000000, -0.0010622400000000, 0.0000000000000000 ] - [ 0.0008197900000000, 0.0000026000000000, 0.0000000000000000 ] - [ -0.0004021300000000, -0.0007052200000000, 0.0000000000000000 ] - [ -0.0003998000000000, 0.0007045600000000, 0.0000000000000000 ] - [ 0.0009751000000000, -0.0003833800000000, 0.0000000000000000 ] - [ 0.0009782400000000, 0.0003838800000000, 0.0000000000000000 ] - [ 0.0003121900000000, 0.0000002700000000, 0.0000000000000000 ] - [ 0.0000384200000000, -0.0000000300000000, 0.0000000000000000 ] - [ 0.0435210500000000, 0.0226243400000000, 0.0000000000000000 ] - [ -0.0011191800000000, -0.0002998300000000, 0.0000000000000000 ] - [ 0.0002315800000000, 0.0003187600000000, 0.0000000000000000 ] - [ 0.0000321600000000, -0.0002666900000000, 0.0000000000000000 ] - [ -0.0002415100000000, 0.0004878900000000, 0.0000000000000000 ] - [ -0.0002435300000000, -0.0005409600000000, 0.0000000000000000 ] - [ 0.0001843900000000, -0.0000263100000000, 0.0000000000000000 ] - [ -0.0001906000000000, -0.0000270000000000, 0.0000000000000000 ] - [ -0.0005297000000000, 0.0004131300000000, 0.0000000000000000 ] - [ -0.0006564300000000, 0.0000854500000000, 0.0000000000000000 ] - [ -0.0000771000000000, 0.0000576000000000, 0.0000000000000000 ] - [ -0.0000766700000000, -0.0000666300000000, 0.0000000000000000 ] - [ 0.0421631000000000, -0.0216681600000000, 0.0000000000000000 ] - [ -0.0010726200000000, 0.0002703300000000, 0.0000000000000000 ] - [ 0.0000784600000000, 0.0002417100000000, 0.0000000000000000 ] - [ 0.0002733700000000, -0.0003440300000000, 0.0000000000000000 ] - [ 0.0044878300000000, 0.0001472500000000, 0.0000000000000000 ] - [ -0.0003214500000000, 0.0000247600000000, 0.0000000000000000 ] - [ -0.0000517700000000, 0.0010407700000000, 0.0000000000000000 ] - [ -0.0000548200000000, -0.0009840500000000, 0.0000000000000000 ] - [ -0.0006101900000000, -0.0000598700000000, 0.0000000000000000 ] - [ -0.0004898100000000, -0.0003883800000000, 0.0000000000000000 ] - [ -0.0000335600000000, -0.0000321700000000, 0.0000000000000000 ] - [ -0.0000315600000000, 0.0000909700000000, 0.0000000000000000 ] - [ -0.0001825500000000, -0.0007671500000000, -0.0001062300000000 ] - [ -0.0001839200000000, 0.0007684900000000, 0.0001075100000000 ] - [ -0.0003869200000000, 0.0000000800000000, -0.0000002700000000 ] - [ 0.0011467800000000, -0.0000038100000000, 0.0000022700000000 ] - [ -0.0001825500000000, -0.0007671500000000, 0.0001062300000000 ] - [ -0.0001839200000000, 0.0007684900000000, -0.0001075100000000 ] - [ -0.0003869200000000, 0.0000000800000000, 0.0000002700000000 ] - [ 0.0011467800000000, -0.0000038100000000, -0.0000022700000000 ] - [ 0.0008344300000000, -0.0021749500000000, 0.0000000000000000 ] - [ 0.0002902200000000, 0.0000489100000000, 0.0000000000000000 ] - [ -0.0001242600000000, -0.0003012000000000, 0.0000000000000000 ] - [ 0.0002517300000000, -0.0000715500000000, 0.0000000000000000 ] - [ -0.0002039200000000, -0.0002716000000000, 0.0000000000000000 ] - [ 0.0002787400000000, 0.0001263000000000, 0.0000000000000000 ] - [ -0.0001005600000000, -0.0000686400000000, 0.0000000000000000 ] - [ 0.0002602500000000, 0.0000541400000000, 0.0000000000000000 ] - [ 0.0001363300000000, 0.0000917700000000, 0.0000000000000000 ] - [ 0.0001367500000000, -0.0002893100000000, 0.0000000000000000 ] - [ 0.0000539300000000, -0.0000986500000000, 0.0000000000000000 ] - [ 0.0001607700000000, -0.0000977500000000, 0.0000000000000000 ] - [ -0.0029337500000000, 0.0000984700000000, 0.0000000000000000 ] - [ 0.0001217400000000, 0.0000982400000000, 0.0000000000000000 ] - [ -0.0001416000000000, -0.0000849500000000, 0.0000000000000000 ] - [ -0.0001415000000000, 0.0002818800000000, 0.0000000000000000 ] - [ 0.0006590100000000, 0.0020751200000000, 0.0000000000000000 ] - [ 0.0001368200000000, -0.0001302900000000, 0.0000000000000000 ] - [ 0.0000980100000000, -0.0000102700000000, 0.0000000000000000 ] - [ -0.0002769900000000, 0.0002196900000000, 0.0000000000000000 ] - [ 0.0001245100000000, -0.0000442300000000, 0.0000000000000000 ] - [ -0.0003564000000000, 0.0003528600000000, 0.0000000000000000 ] - [ -0.0002540400000000, 0.0001504200000000, 0.0000000000000000 ] - [ 0.0001059500000000, 0.0000283600000000, 0.0000000000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016266000000000, -0.0009391200000000, 0.0022911400000000 ] - [ 0.0000247400000000, 0.0000041900000000, -0.0000073700000000 ] - [ 0.0000087400000000, -0.0000235200000000, -0.0000073700000000 ] - [ -0.0000038000000000, 0.0000021900000000, 0.0000040700000000 ] - [ 0.0001156600000000, 0.0000355000000000, 0.0001404700000000 ] - [ 0.0000739600000000, 0.0000427000000000, -0.0000326500000000 ] - [ 0.0000885800000000, 0.0000824100000000, 0.0001404700000000 ] - [ -0.0000210200000000, -0.0000121300000000, 0.0000014000000000 ] - [ 0.0000270800000000, -0.0001179200000000, 0.0001404700000000 ] - [ -0.0000270800000000, -0.0001179200000000, 0.0001404700000000 ] - [ 0.0000000000000000, -0.0000854000000000, -0.0000326500000000 ] - [ 0.0000000000000000, 0.0000242700000000, 0.0000014000000000 ] - [ 0.0000000000000000, 0.0018782400000000, 0.0022911400000000 ] - [ 0.0000000000000000, -0.0000043900000000, 0.0000040700000000 ] - [ -0.0000160000000000, 0.0000193300000000, -0.0000073700000000 ] - [ 0.0000160000000000, 0.0000193300000000, -0.0000073700000000 ] - [ -0.0016266000000000, -0.0009391200000000, 0.0022911400000000 ] - [ -0.0000247400000000, 0.0000041900000000, -0.0000073700000000 ] - [ 0.0000038000000000, 0.0000021900000000, 0.0000040700000000 ] - [ -0.0000087400000000, -0.0000235200000000, -0.0000073700000000 ] - [ 0.0000924000000000, -0.0000533400000000, -0.0000261100000000 ] - [ 0.0001354900000000, -0.0000422900000000, 0.0001453700000000 ] - [ 0.0001043700000000, -0.0000961900000000, 0.0001453700000000 ] - [ -0.0000036800000000, 0.0000021300000000, 0.0000095100000000 ] - [ -0.0001354900000000, -0.0000422900000000, 0.0001453700000000 ] - [ -0.0000924000000000, -0.0000533400000000, -0.0000261100000000 ] - [ -0.0001043700000000, -0.0000961900000000, 0.0001453700000000 ] - [ 0.0000036800000000, 0.0000021300000000, 0.0000095100000000 ] - [ -0.0000739600000000, 0.0000427000000000, -0.0000326500000000 ] - [ -0.0001156600000000, 0.0000355000000000, 0.0001404700000000 ] - [ -0.0000885800000000, 0.0000824100000000, 0.0001404700000000 ] - [ 0.0000210200000000, -0.0000121300000000, 0.0000014000000000 ] - [ -0.0000311200000000, 0.0001384800000000, 0.0001453700000000 ] - [ 0.0000311200000000, 0.0001384800000000, 0.0001453700000000 ] - [ 0.0000000000000000, 0.0001066900000000, -0.0000261100000000 ] - [ 0.0000000000000000, -0.0000042500000000, 0.0000095100000000 ] - [ 0.0000000000000000, -0.0018588500000000, 0.0022595800000000 ] - [ 0.0000000000000000, -0.0000152300000000, 0.0000134700000000 ] - [ 0.0000158600000000, -0.0000392100000000, 0.0000017200000000 ] - [ -0.0000158600000000, -0.0000392100000000, 0.0000017200000000 ] - [ -0.0016098100000000, 0.0009294300000000, 0.0022595800000000 ] - [ -0.0000418900000000, 0.0000058700000000, 0.0000017200000000 ] - [ -0.0000260200000000, 0.0000333400000000, 0.0000017200000000 ] - [ -0.0000131900000000, 0.0000076200000000, 0.0000134700000000 ] - [ 0.0016098100000000, 0.0009294300000000, 0.0022595800000000 ] - [ 0.0000418900000000, 0.0000058700000000, 0.0000017200000000 ] - [ 0.0000131900000000, 0.0000076200000000, 0.0000134700000000 ] - [ 0.0000260200000000, 0.0000333400000000, 0.0000017200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0288806400000000 ] - [ 0.0000000000000000, 0.0000011300000000, -0.0001966400000000 ] - [ -0.0000009700000000, -0.0000005600000000, -0.0001966400000000 ] - [ 0.0000009700000000, -0.0000005600000000, -0.0001966400000000 ] - [ -0.0000036600000000, 0.0000021100000000, 0.0002756600000000 ] - [ 0.0000036600000000, 0.0000021100000000, 0.0002756600000000 ] - [ 0.0000000000000000, -0.0000042300000000, 0.0002756600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000381600000000 ] - [ -0.0000941700000000, -0.0000543700000000, 0.0036583600000000 ] - [ -0.0000231200000000, -0.0000141000000000, -0.0000493100000000 ] - [ -0.0000219400000000, -0.0000126700000000, -0.0000045900000000 ] - [ -0.0000237700000000, -0.0000129700000000, -0.0000493100000000 ] - [ 0.0000003900000000, -0.0000271800000000, 0.0000444800000000 ] - [ -0.0000003900000000, -0.0000271800000000, 0.0000444800000000 ] - [ 0.0000000000000000, -0.0000229200000000, 0.0008531400000000 ] - [ 0.0000000000000000, -0.0000259900000000, 0.0000322900000000 ] - [ -0.0000198500000000, 0.0000114600000000, 0.0008531400000000 ] - [ -0.0000237300000000, 0.0000132500000000, 0.0000444800000000 ] - [ -0.0000233400000000, 0.0000139300000000, 0.0000444800000000 ] - [ -0.0000225000000000, 0.0000129900000000, 0.0000322900000000 ] - [ 0.0000941700000000, -0.0000543700000000, 0.0036583600000000 ] - [ 0.0000231200000000, -0.0000141000000000, -0.0000493100000000 ] - [ 0.0000237700000000, -0.0000129700000000, -0.0000493100000000 ] - [ 0.0000219400000000, -0.0000126700000000, -0.0000045900000000 ] - [ 0.0000000000000000, 0.0001087400000000, 0.0036583600000000 ] - [ 0.0000000000000000, 0.0000253400000000, -0.0000045900000000 ] - [ 0.0000006500000000, 0.0000270700000000, -0.0000493100000000 ] - [ -0.0000006500000000, 0.0000270700000000, -0.0000493100000000 ] - [ 0.0000237300000000, 0.0000132500000000, 0.0000444800000000 ] - [ 0.0000198500000000, 0.0000114600000000, 0.0008531400000000 ] - [ 0.0000233400000000, 0.0000139300000000, 0.0000444800000000 ] - [ 0.0000225000000000, 0.0000129900000000, 0.0000322900000000 ] - [ 0.0001019000000000, 0.0000588300000000, 0.0000216000000000 ] - [ -0.0001019000000000, 0.0000588300000000, 0.0000216000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000027900000000 ] - [ 0.0000000000000000, -0.0001176700000000, 0.0000216000000000 ] - [ -0.0001007100000000, -0.0000581400000000, 0.0000226900000000 ] - [ 0.0001007100000000, -0.0000581400000000, 0.0000226900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000036900000000 ] - [ 0.0000000000000000, 0.0001162900000000, 0.0000226900000000 ] - [ 0.0000835500000000, -0.0000482400000000, -0.0000221400000000 ] - [ 0.0000832000000000, -0.0000477600000000, 0.0000531800000000 ] - [ 0.0000829600000000, -0.0000481700000000, 0.0000531800000000 ] - [ 0.0000811100000000, -0.0000468300000000, -0.0000110100000000 ] - [ 0.0000829000000000, 0.0000481200000000, -0.0000690200000000 ] - [ 0.0000821000000000, 0.0000474000000000, 0.0000012900000000 ] - [ 0.0000831200000000, 0.0000477300000000, -0.0000690200000000 ] - [ 0.0000839100000000, 0.0000484400000000, -0.0000580600000000 ] - [ -0.0000002200000000, -0.0000958500000000, -0.0000690200000000 ] - [ 0.0000002200000000, -0.0000958500000000, -0.0000690200000000 ] - [ 0.0000000000000000, -0.0000948000000000, 0.0000012900000000 ] - [ 0.0000000000000000, -0.0000968900000000, -0.0000580600000000 ] - [ 0.0000000000000000, 0.0000964700000000, -0.0000221400000000 ] - [ 0.0000000000000000, 0.0000936600000000, -0.0000110100000000 ] - [ -0.0000002400000000, 0.0000959300000000, 0.0000531800000000 ] - [ 0.0000002400000000, 0.0000959300000000, 0.0000531800000000 ] - [ -0.0000835500000000, -0.0000482400000000, -0.0000221400000000 ] - [ -0.0000832000000000, -0.0000477600000000, 0.0000531800000000 ] - [ -0.0000811100000000, -0.0000468300000000, -0.0000110100000000 ] - [ -0.0000829600000000, -0.0000481700000000, 0.0000531800000000 ] - [ -0.0000821000000000, 0.0000474000000000, 0.0000012900000000 ] - [ -0.0000829000000000, 0.0000481200000000, -0.0000690200000000 ] - [ -0.0000831200000000, 0.0000477300000000, -0.0000690200000000 ] - [ -0.0000839100000000, 0.0000484400000000, -0.0000580600000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012153100000000, 0.0006419400000000, -0.0000699600000000 ] - [ -0.0002061600000000, -0.0000156400000000, -0.0000731700000000 ] - [ -0.0000113000000000, 0.0001329600000000, -0.0000126000000000 ] - [ -0.0001124400000000, -0.0001398500000000, -0.0000265000000000 ] - [ -0.0001368700000000, 0.0006573500000000, -0.0003754700000000 ] - [ -0.0004680300000000, -0.0003554800000000, 0.0001288600000000 ] - [ 0.0004677900000000, -0.0001879000000000, -0.0002809400000000 ] - [ -0.0001455800000000, -0.0000321600000000, 0.0000459100000000 ] - [ -0.0006060800000000, -0.0000869800000000, -0.0004089300000000 ] - [ 0.0027344700000000, -0.0004746200000000, -0.0019942700000000 ] - [ -0.0000311000000000, -0.0001319900000000, -0.0000059900000000 ] - [ 0.0000046600000000, 0.0000833300000000, 0.0000238000000000 ] - [ 0.0015652400000000, -0.0000811600000000, 0.0001733600000000 ] - [ -0.0002605300000000, -0.0000351500000000, -0.0000778200000000 ] - [ 0.0000658100000000, 0.0001727300000000, 0.0000475800000000 ] - [ -0.0000228900000000, -0.0001603900000000, -0.0000508600000000 ] - [ 0.0000051000000000, -0.0003054000000000, 0.0006076700000000 ] - [ -0.0002614500000000, 0.0001726900000000, -0.0000763500000000 ] - [ -0.0000742400000000, 0.0000328800000000, -0.0000061100000000 ] - [ 0.0002240500000000, -0.0001654300000000, -0.0000635600000000 ] - [ -0.0002161600000000, 0.0000616800000000, -0.0000302600000000 ] - [ 0.0011072700000000, 0.0006598800000000, 0.0007625000000000 ] - [ -0.0002219100000000, -0.0003247900000000, 0.0002273800000000 ] - [ -0.0001083000000000, 0.0000976900000000, -0.0000008800000000 ] - [ -0.0001368700000000, 0.0006573500000000, 0.0003754700000000 ] - [ -0.0004680300000000, -0.0003554800000000, -0.0001288600000000 ] - [ 0.0004677900000000, -0.0001879000000000, 0.0002809400000000 ] - [ -0.0001455800000000, -0.0000321600000000, -0.0000459100000000 ] - [ -0.0002161600000000, 0.0000616800000000, 0.0000302600000000 ] - [ 0.0011072700000000, 0.0006598800000000, -0.0007625000000000 ] - [ -0.0002219100000000, -0.0003247900000000, -0.0002273800000000 ] - [ -0.0001083000000000, 0.0000976900000000, 0.0000008800000000 ] - [ -0.0006060800000000, -0.0000869800000000, 0.0004089300000000 ] - [ 0.0027344700000000, -0.0004746200000000, 0.0019942700000000 ] - [ -0.0000311000000000, -0.0001319900000000, 0.0000059900000000 ] - [ 0.0000046600000000, 0.0000833300000000, -0.0000238000000000 ] - [ 0.0015652400000000, -0.0000811600000000, -0.0001733600000000 ] - [ -0.0002605300000000, -0.0000351500000000, 0.0000778200000000 ] - [ 0.0000658100000000, 0.0001727300000000, -0.0000475800000000 ] - [ -0.0000228900000000, -0.0001603900000000, 0.0000508600000000 ] - [ 0.0012153100000000, 0.0006419400000000, 0.0000699600000000 ] - [ -0.0002061600000000, -0.0000156400000000, 0.0000731700000000 ] - [ -0.0000113000000000, 0.0001329600000000, 0.0000126000000000 ] - [ -0.0001124400000000, -0.0001398500000000, 0.0000265000000000 ] - [ 0.0000051000000000, -0.0003054000000000, -0.0006076700000000 ] - [ -0.0002614500000000, 0.0001726900000000, 0.0000763500000000 ] - [ -0.0000742400000000, 0.0000328800000000, 0.0000061100000000 ] - [ 0.0002240500000000, -0.0001654300000000, 0.0000635600000000 ] - [ 0.0421418000000000, 0.0216456900000000, 0.0000000000000000 ] - [ -0.0010966400000000, 0.0004134900000000, 0.0000000000000000 ] - [ 0.0002530800000000, 0.0003315500000000, 0.0000000000000000 ] - [ 0.0000548400000000, -0.0009490200000000, 0.0000000000000000 ] - [ -0.0006337900000000, 0.0002866500000000, 0.0000000000000000 ] - [ -0.0005056700000000, -0.0004012400000000, 0.0000000000000000 ] - [ -0.0000549600000000, -0.0004087900000000, 0.0000000000000000 ] - [ -0.0000544600000000, 0.0000788000000000, 0.0000000000000000 ] - [ -0.0636659800000000, -0.0236137800000000, 0.0000000000000000 ] - [ 0.0014520300000000, 0.0002430100000000, 0.0000000000000000 ] - [ -0.0001167500000000, -0.0003733200000000, 0.0000000000000000 ] - [ 0.0005335500000000, 0.0007763000000000, 0.0000000000000000 ] - [ 0.0002271900000000, -0.0003387300000000, 0.0000000000000000 ] - [ 0.0001012500000000, 0.0005098800000000, 0.0000000000000000 ] - [ -0.0003243700000000, 0.0002653700000000, 0.0000000000000000 ] - [ 0.0003121800000000, -0.0001376100000000, 0.0000000000000000 ] - [ 0.0004397500000000, -0.0003177500000000, 0.0000000000000000 ] - [ 0.0004368000000000, 0.0001762400000000, 0.0000000000000000 ] - [ -0.0002469400000000, 0.0000643200000000, 0.0000000000000000 ] - [ 0.0000687000000000, -0.0000059100000000, 0.0000000000000000 ] - [ 0.0061204900000000, 0.0002571000000000, 0.0000000000000000 ] - [ 0.0019840800000000, -0.0005479800000000, 0.0000000000000000 ] - [ -0.0001500800000000, -0.0000968500000000, 0.0000000000000000 ] - [ -0.0001500100000000, 0.0003218800000000, 0.0000000000000000 ] - [ -0.0002341800000000, 0.0034348900000000, 0.0000000000000000 ] - [ 0.0004626200000000, -0.0002562100000000, 0.0000000000000000 ] - [ 0.0000994300000000, -0.0004633500000000, 0.0000000000000000 ] - [ -0.0000551900000000, 0.0017249400000000, 0.0000000000000000 ] - [ 0.0006159900000000, -0.0000156400000000, 0.0000000000000000 ] - [ -0.0003917200000000, 0.0003126200000000, 0.0000000000000000 ] - [ 0.0000516300000000, 0.0003094100000000, 0.0000000000000000 ] - [ 0.0002582600000000, -0.0003213400000000, 0.0000000000000000 ] - [ 0.0004812000000000, 0.0004548100000000, 0.0001738200000000 ] - [ 0.0000600500000000, -0.0011722400000000, -0.0004179200000000 ] - [ 0.0003099500000000, 0.0001432700000000, -0.0000318800000000 ] - [ -0.0006020800000000, -0.0005800800000000, 0.0003838800000000 ] - [ 0.0004812000000000, 0.0004548100000000, -0.0001738200000000 ] - [ 0.0000600500000000, -0.0011722400000000, 0.0004179200000000 ] - [ 0.0003099500000000, 0.0001432700000000, 0.0000318800000000 ] - [ -0.0006020800000000, -0.0005800800000000, -0.0003838800000000 ] - [ 0.0014507200000000, 0.0005478600000000, 0.0000000000000000 ] - [ -0.0002535100000000, -0.0000522800000000, 0.0000000000000000 ] - [ 0.0000405900000000, 0.0001303900000000, 0.0000000000000000 ] - [ -0.0000382300000000, -0.0000992800000000, 0.0000000000000000 ] - [ 0.0001440100000000, 0.0001721700000000, 0.0000000000000000 ] - [ -0.0000747300000000, -0.0000835200000000, 0.0000000000000000 ] - [ 0.0005226800000000, 0.0001521700000000, 0.0000000000000000 ] - [ -0.0001145100000000, -0.0000081200000000, 0.0000000000000000 ] - [ -0.0000787900000000, -0.0001457500000000, 0.0000000000000000 ] - [ -0.0000424900000000, 0.0000601300000000, 0.0000000000000000 ] - [ 0.0000133700000000, -0.0001835400000000, 0.0000000000000000 ] - [ -0.0000436400000000, 0.0000426300000000, 0.0000000000000000 ] - [ 0.0024722500000000, -0.0009632800000000, 0.0000000000000000 ] - [ -0.0001841500000000, -0.0000207400000000, 0.0000000000000000 ] - [ 0.0000730900000000, 0.0003504500000000, 0.0000000000000000 ] - [ -0.0000571400000000, -0.0001058400000000, 0.0000000000000000 ] - [ -0.0004829900000000, -0.0008185600000000, 0.0000000000000000 ] - [ -0.0005194800000000, 0.0002819300000000, 0.0000000000000000 ] - [ -0.0002157600000000, -0.0000751500000000, 0.0000000000000000 ] - [ 0.0002044400000000, -0.0001091000000000, 0.0000000000000000 ] - [ -0.0002333900000000, 0.0001206200000000, 0.0000000000000000 ] - [ 0.0003407500000000, -0.0002870900000000, 0.0000000000000000 ] - [ 0.0000195000000000, -0.0000363000000000, 0.0000000000000000 ] - [ -0.0003870500000000, 0.0001016900000000, 0.0000000000000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012277900000000, -0.0006325900000000, 0.0000622800000000 ] - [ 0.0001908000000000, 0.0000251300000000, 0.0000660800000000 ] - [ -0.0000052200000000, -0.0001238600000000, 0.0000059200000000 ] - [ 0.0000974500000000, 0.0001486800000000, 0.0000200400000000 ] - [ 0.0001203900000000, -0.0006677500000000, 0.0003695200000000 ] - [ 0.0004498800000000, 0.0003435500000000, -0.0001327600000000 ] - [ -0.0004809600000000, 0.0001784900000000, 0.0002729000000000 ] - [ 0.0001306000000000, 0.0000245200000000, -0.0000525500000000 ] - [ 0.0006050300000000, 0.0001048300000000, 0.0004034200000000 ] - [ -0.0026425700000000, 0.0004706500000000, 0.0019046800000000 ] - [ 0.0000308800000000, 0.0001485300000000, -0.0000011400000000 ] - [ -0.0000052100000000, -0.0000654800000000, -0.0000306400000000 ] - [ -0.0015844400000000, 0.0000688900000000, -0.0001564600000000 ] - [ 0.0002609500000000, 0.0000180400000000, 0.0000693100000000 ] - [ -0.0000653500000000, -0.0001894900000000, -0.0000546600000000 ] - [ 0.0000235200000000, 0.0001436300000000, 0.0000436700000000 ] - [ 0.0000080300000000, 0.0003153300000000, -0.0006149700000000 ] - [ 0.0002751600000000, -0.0001635500000000, 0.0000679600000000 ] - [ 0.0000888800000000, -0.0000250800000000, -0.0000010900000000 ] - [ -0.0002084700000000, 0.0001736200000000, 0.0000560800000000 ] - [ 0.0002321900000000, -0.0000717200000000, 0.0000357900000000 ] - [ -0.0010916500000000, -0.0006691400000000, -0.0007552700000000 ] - [ 0.0002366400000000, 0.0003143100000000, -0.0002193100000000 ] - [ 0.0001236900000000, -0.0001064100000000, 0.0000067400000000 ] - [ 0.0001203900000000, -0.0006677500000000, -0.0003695200000000 ] - [ 0.0004498800000000, 0.0003435500000000, 0.0001327600000000 ] - [ -0.0004809600000000, 0.0001784900000000, -0.0002729000000000 ] - [ 0.0001306000000000, 0.0000245200000000, 0.0000525500000000 ] - [ 0.0002321900000000, -0.0000717200000000, -0.0000357900000000 ] - [ -0.0010916500000000, -0.0006691400000000, 0.0007552700000000 ] - [ 0.0002366400000000, 0.0003143100000000, 0.0002193100000000 ] - [ 0.0001236900000000, -0.0001064100000000, -0.0000067400000000 ] - [ 0.0006050300000000, 0.0001048300000000, -0.0004034200000000 ] - [ -0.0026425700000000, 0.0004706500000000, -0.0019046800000000 ] - [ 0.0000308800000000, 0.0001485300000000, 0.0000011400000000 ] - [ -0.0000052100000000, -0.0000654800000000, 0.0000306400000000 ] - [ -0.0015844400000000, 0.0000688900000000, 0.0001564600000000 ] - [ 0.0002609500000000, 0.0000180400000000, -0.0000693100000000 ] - [ -0.0000653500000000, -0.0001894900000000, 0.0000546600000000 ] - [ 0.0000235200000000, 0.0001436300000000, -0.0000436700000000 ] - [ -0.0012277900000000, -0.0006325900000000, -0.0000622800000000 ] - [ 0.0001908000000000, 0.0000251300000000, -0.0000660800000000 ] - [ -0.0000052200000000, -0.0001238600000000, -0.0000059200000000 ] - [ 0.0000974500000000, 0.0001486800000000, -0.0000200400000000 ] - [ 0.0000080300000000, 0.0003153300000000, 0.0006149700000000 ] - [ 0.0002751600000000, -0.0001635500000000, -0.0000679600000000 ] - [ 0.0000888800000000, -0.0000250800000000, 0.0000010900000000 ] - [ -0.0002084700000000, 0.0001736200000000, -0.0000560800000000 ] - [ -0.0435447600000000, -0.0226473000000000, 0.0000000000000000 ] - [ 0.0010936300000000, -0.0004091900000000, 0.0000000000000000 ] - [ -0.0002549100000000, -0.0003323000000000, 0.0000000000000000 ] - [ -0.0000590400000000, 0.0009496500000000, 0.0000000000000000 ] - [ 0.0006341900000000, -0.0002889400000000, 0.0000000000000000 ] - [ 0.0005146400000000, 0.0004016600000000, 0.0000000000000000 ] - [ 0.0000568900000000, 0.0004062000000000, 0.0000000000000000 ] - [ 0.0000566200000000, -0.0000781200000000, 0.0000000000000000 ] - [ 0.0650056600000000, 0.0245776600000000, 0.0000000000000000 ] - [ -0.0014872500000000, -0.0002659400000000, 0.0000000000000000 ] - [ 0.0000826000000000, 0.0003517300000000, 0.0000000000000000 ] - [ -0.0005657000000000, -0.0007946700000000, 0.0000000000000000 ] - [ -0.0002261900000000, 0.0002976500000000, 0.0000000000000000 ] - [ -0.0001034700000000, -0.0005531600000000, 0.0000000000000000 ] - [ 0.0003243500000000, -0.0003050400000000, 0.0000000000000000 ] - [ -0.0003114300000000, 0.0000936800000000, 0.0000000000000000 ] - [ -0.0004709700000000, 0.0003377200000000, 0.0000000000000000 ] - [ -0.0004734700000000, -0.0001539500000000, 0.0000000000000000 ] - [ 0.0002128500000000, -0.0000446400000000, 0.0000000000000000 ] - [ -0.0001025000000000, 0.0000239200000000, 0.0000000000000000 ] - [ -0.0061485700000000, -0.0002749500000000, 0.0000000000000000 ] - [ -0.0019454100000000, 0.0005264000000000, 0.0000000000000000 ] - [ 0.0001830400000000, 0.0000772700000000, 0.0000000000000000 ] - [ 0.0001832900000000, -0.0003417200000000, 0.0000000000000000 ] - [ 0.0002464400000000, -0.0033943200000000, 0.0000000000000000 ] - [ -0.0004613800000000, 0.0002955600000000, 0.0000000000000000 ] - [ -0.0000988600000000, 0.0005078600000000, 0.0000000000000000 ] - [ 0.0000511500000000, -0.0016801200000000, 0.0000000000000000 ] - [ -0.0005776800000000, 0.0000377800000000, 0.0000000000000000 ] - [ 0.0004154100000000, -0.0002939300000000, 0.0000000000000000 ] - [ -0.0000154100000000, -0.0002872400000000, 0.0000000000000000 ] - [ -0.0002214700000000, 0.0003392100000000, 0.0000000000000000 ] - [ -0.0004793800000000, -0.0004567300000000, -0.0001740700000000 ] - [ -0.0000623800000000, 0.0011689700000000, 0.0004158700000000 ] - [ -0.0003097500000000, -0.0001420700000000, 0.0000318100000000 ] - [ 0.0006057400000000, 0.0005746300000000, -0.0003800700000000 ] - [ -0.0004793800000000, -0.0004567300000000, 0.0001740700000000 ] - [ -0.0000623800000000, 0.0011689700000000, -0.0004158700000000 ] - [ -0.0003097500000000, -0.0001420700000000, -0.0000318100000000 ] - [ 0.0006057400000000, 0.0005746300000000, 0.0003800700000000 ] - [ -0.0013028900000000, -0.0006388600000000, 0.0000000000000000 ] - [ 0.0003966900000000, -0.0000291200000000, 0.0000000000000000 ] - [ 0.0001019300000000, -0.0002130800000000, 0.0000000000000000 ] - [ 0.0001816100000000, 0.0000168200000000, 0.0000000000000000 ] - [ 0.0000461000000000, -0.0000772400000000, 0.0000000000000000 ] - [ 0.0002672800000000, 0.0001803000000000, 0.0000000000000000 ] - [ -0.0003309400000000, -0.0000569300000000, 0.0000000000000000 ] - [ 0.0003020300000000, 0.0001025900000000, 0.0000000000000000 ] - [ 0.0000902000000000, -0.0000656400000000, 0.0000000000000000 ] - [ 0.0000552500000000, -0.0002707000000000, 0.0000000000000000 ] - [ -0.0000013300000000, -0.0000311800000000, 0.0000000000000000 ] - [ 0.0000562300000000, -0.0002544500000000, 0.0000000000000000 ] - [ -0.0025436100000000, 0.0012431300000000, 0.0000000000000000 ] - [ 0.0001720800000000, 0.0002296800000000, 0.0000000000000000 ] - [ -0.0000853000000000, -0.0001384200000000, 0.0000000000000000 ] - [ 0.0000450900000000, 0.0003167900000000, 0.0000000000000000 ] - [ 0.0002915000000000, 0.0007269200000000, 0.0000000000000000 ] - [ 0.0003298000000000, -0.0003715100000000, 0.0000000000000000 ] - [ 0.0000261000000000, -0.0000202500000000, 0.0000000000000000 ] - [ -0.0003943200000000, 0.0000159400000000, 0.0000000000000000 ] - [ 0.0000867100000000, -0.0000363300000000, 0.0000000000000000 ] - [ -0.0004864200000000, 0.0003715600000000, 0.0000000000000000 ] - [ -0.0001644800000000, 0.0001193600000000, 0.0000000000000000 ] - [ 0.0002350600000000, -0.0000136800000000, 0.0000000000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000745300000000, 0.0000211800000000, 0.0004035000000000 ] - [ -0.0000224700000000, 0.0000109000000000, -0.0000055600000000 ] - [ 0.0000492900000000, -0.0000092800000000, -0.0000047900000000 ] - [ -0.0000086800000000, 0.0000133500000000, -0.0000007500000000 ] - [ -0.0001413900000000, -0.0000624200000000, 0.0000318700000000 ] - [ 0.0000986400000000, 0.0000569500000000, -0.0000182500000000 ] - [ -0.0001247600000000, -0.0000912400000000, 0.0000318700000000 ] - [ 0.0000067400000000, 0.0000038900000000, -0.0000105800000000 ] - [ -0.0000030800000000, 0.0000108100000000, -0.0000372600000000 ] - [ -0.0018582300000000, 0.0005780300000000, 0.0019461700000000 ] - [ 0.0000024800000000, 0.0000187300000000, -0.0000005300000000 ] - [ 0.0000092500000000, 0.0000646600000000, 0.0000192400000000 ] - [ 0.0000556100000000, 0.0000539600000000, 0.0004035000000000 ] - [ 0.0000072200000000, -0.0000141900000000, -0.0000007500000000 ] - [ 0.0000166100000000, 0.0000473300000000, -0.0000047900000000 ] - [ -0.0000018000000000, -0.0000249100000000, -0.0000055600000000 ] - [ 0.0003066000000000, 0.0001770200000000, 0.0000138100000000 ] - [ -0.0001089400000000, -0.0000027300000000, -0.0000245400000000 ] - [ 0.0000168500000000, 0.0000097300000000, -0.0000029400000000 ] - [ -0.0000568300000000, -0.0000929700000000, -0.0000245400000000 ] - [ -0.0000036900000000, -0.0000012600000000, 0.0000054600000000 ] - [ 0.0004647200000000, 0.0019452400000000, 0.0019799100000000 ] - [ 0.0000053800000000, -0.0000018900000000, -0.0000296600000000 ] - [ -0.0000463800000000, 0.0000156800000000, 0.0000249400000000 ] - [ 0.0001276300000000, 0.0000555600000000, 0.0000395000000000 ] - [ -0.0001142300000000, -0.0000659500000000, -0.0000118900000000 ] - [ 0.0001119300000000, 0.0000827500000000, 0.0000395000000000 ] - [ -0.0000208100000000, -0.0000120100000000, -0.0000042300000000 ] - [ 0.0000174600000000, -0.0000072200000000, -0.0000005300000000 ] - [ -0.0004285200000000, -0.0018982900000000, 0.0019461700000000 ] - [ 0.0000078200000000, -0.0000080800000000, -0.0000372600000000 ] - [ 0.0000606200000000, -0.0000243200000000, 0.0000192400000000 ] - [ 0.0000010500000000, 0.0000056100000000, -0.0000296600000000 ] - [ 0.0019169900000000, -0.0005701600000000, 0.0019799100000000 ] - [ -0.0000029400000000, -0.0000025700000000, 0.0000054600000000 ] - [ -0.0000096100000000, -0.0000480000000000, 0.0000249400000000 ] - [ -0.0000886300000000, -0.0000569700000000, 0.0003666700000000 ] - [ -0.0000076000000000, -0.0000024000000000, 0.0000049000000000 ] - [ -0.0000163800000000, -0.0000640200000000, 0.0000011300000000 ] - [ 0.0000020000000000, 0.0000079600000000, 0.0000004300000000 ] - [ -0.0000936500000000, -0.0000482700000000, 0.0003666700000000 ] - [ 0.0000079000000000, -0.0000022500000000, 0.0000004300000000 ] - [ -0.0000636300000000, 0.0000178300000000, 0.0000011300000000 ] - [ -0.0000058800000000, -0.0000053900000000, 0.0000049000000000 ] - [ -0.0002900800000000, -0.0001674800000000, 0.0000190000000000 ] - [ 0.0001223900000000, 0.0000115600000000, -0.0000181600000000 ] - [ -0.0000031800000000, -0.0000018400000000, 0.0000032700000000 ] - [ 0.0000712100000000, 0.0001002100000000, -0.0000181600000000 ] - [ 0.0000912900000000, 0.0000527000000000, 0.0036592200000000 ] - [ -0.0000012800000000, -0.0000006300000000, -0.0000494200000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0000039100000000 ] - [ -0.0000011900000000, -0.0000007900000000, -0.0000494200000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0000440800000000 ] - [ -0.0000005600000000, -0.0000003200000000, 0.0008535000000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0000440800000000 ] - [ 0.0000005000000000, 0.0000002900000000, 0.0000324700000000 ] - [ -0.0001670000000000, -0.0000964200000000, -0.0157159000000000 ] - [ -0.0000216600000000, -0.0000127800000000, 0.0001561300000000 ] - [ -0.0000233000000000, -0.0000134500000000, -0.0001399500000000 ] - [ -0.0000219000000000, -0.0000123700000000, 0.0001561300000000 ] - [ 0.0000001800000000, -0.0000259100000000, 0.0000463900000000 ] - [ 0.0000002500000000, -0.0000244000000000, 0.0001265200000000 ] - [ -0.0000005400000000, -0.0000266900000000, 0.0001264800000000 ] - [ 0.0000000200000000, -0.0000262000000000, 0.0000384700000000 ] - [ -0.0000233800000000, 0.0000128700000000, 0.0001264800000000 ] - [ -0.0000210000000000, 0.0000124100000000, 0.0001265200000000 ] - [ -0.0000223500000000, 0.0000131100000000, 0.0000463900000000 ] - [ -0.0000226800000000, 0.0000131200000000, 0.0000384700000000 ] - [ 0.0000277800000000, -0.0000119200000000, -0.0017834900000000 ] - [ 0.0000233500000000, -0.0000135600000000, -0.0004108500000000 ] - [ 0.0000222200000000, -0.0000128300000000, -0.0000326300000000 ] - [ 0.0000223900000000, -0.0000125400000000, -0.0000324900000000 ] - [ 0.0000035600000000, 0.0000300200000000, -0.0017834900000000 ] - [ 0.0000003400000000, 0.0000256600000000, -0.0000324900000000 ] - [ 0.0000000000000000, 0.0000256600000000, -0.0000326300000000 ] - [ -0.0000000700000000, 0.0000270000000000, -0.0004108500000000 ] - [ 0.0000231400000000, 0.0000132400000000, -0.0000585200000000 ] - [ 0.0000249700000000, 0.0000144200000000, 0.0028316400000000 ] - [ 0.0000230400000000, 0.0000134300000000, -0.0000585200000000 ] - [ 0.0000230400000000, 0.0000133000000000, 0.0002055100000000 ] - [ -0.0000502900000000, -0.0000290400000000, -0.0000235300000000 ] - [ -0.0004485800000000, 0.0006249400000000, 0.0002141500000000 ] - [ 0.0000055400000000, 0.0000032000000000, -0.0000035200000000 ] - [ 0.0003169200000000, -0.0007009500000000, 0.0002141500000000 ] - [ 0.0000514900000000, 0.0000297300000000, -0.0000244200000000 ] - [ 0.0004480400000000, -0.0006257600000000, 0.0002119500000000 ] - [ -0.0000048200000000, -0.0000027800000000, -0.0000038300000000 ] - [ -0.0003179100000000, 0.0007008900000000, 0.0002119500000000 ] - [ 0.0000760900000000, -0.0000433200000000, 0.0012324700000000 ] - [ 0.0000767800000000, -0.0000480300000000, -0.0000222000000000 ] - [ 0.0000772100000000, -0.0000478400000000, 0.0001840200000000 ] - [ 0.0000771700000000, -0.0000482900000000, -0.0000136300000000 ] - [ 0.0000888700000000, 0.0000509800000000, -0.0001997400000000 ] - [ 0.0000882000000000, 0.0000509200000000, 0.0000152700000000 ] - [ 0.0000885800000000, 0.0000514700000000, -0.0001997400000000 ] - [ 0.0000887800000000, 0.0000512600000000, 0.0000326900000000 ] - [ 0.0000028500000000, -0.0000904100000000, 0.0000384900000000 ] - [ 0.0000027500000000, -0.0000895100000000, -0.0002694600000000 ] - [ 0.0000028100000000, -0.0000905000000000, 0.0000057300000000 ] - [ 0.0000030300000000, -0.0000903600000000, -0.0002412400000000 ] - [ 0.0000005300000000, 0.0000875600000000, 0.0012324700000000 ] - [ -0.0000032300000000, 0.0000909800000000, -0.0000136300000000 ] - [ -0.0000028300000000, 0.0000907900000000, 0.0001840200000000 ] - [ -0.0000032100000000, 0.0000905100000000, -0.0000222000000000 ] - [ -0.0000902000000000, -0.0000520700000000, -0.0001098500000000 ] - [ -0.0000883600000000, -0.0000510800000000, 0.0001911300000000 ] - [ -0.0000898000000000, -0.0000518500000000, -0.0000032000000000 ] - [ -0.0000884200000000, -0.0000509800000000, 0.0001911300000000 ] - [ -0.0000769700000000, 0.0000476800000000, 0.0000057300000000 ] - [ -0.0000761400000000, 0.0000471400000000, -0.0002694600000000 ] - [ -0.0000768700000000, 0.0000476800000000, 0.0000384900000000 ] - [ -0.0000767400000000, 0.0000478000000000, -0.0002412400000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001819300000000, -0.0001665100000000, -0.0000858000000000 ] - [ 0.0001255100000000, 0.0000922800000000, -0.0001190600000000 ] - [ -0.0000518600000000, -0.0000773500000000, -0.0000491600000000 ] - [ 0.0000877300000000, 0.0001345100000000, 0.0000238400000000 ] - [ 0.0000769200000000, -0.0001350500000000, 0.0000491900000000 ] - [ -0.0000563300000000, 0.0000712100000000, -0.0000417700000000 ] - [ -0.0003430000000000, 0.0001130600000000, -0.0000439800000000 ] - [ 0.0027589000000000, 0.0008789000000000, -0.0002303900000000 ] - [ 0.0012313300000000, 0.0000049400000000, -0.0000039000000000 ] - [ -0.0001795200000000, 0.0000081500000000, -0.0000033100000000 ] - [ -0.0001132900000000, 0.0002479700000000, -0.0000964300000000 ] - [ -0.0001132300000000, -0.0002300900000000, 0.0000898100000000 ] - [ -0.0000741700000000, -0.0000915000000000, -0.0001127300000000 ] - [ -0.0000746500000000, 0.0000749000000000, 0.0001063900000000 ] - [ -0.0001856900000000, -0.0000081300000000, -0.0000032100000000 ] - [ 0.0002864200000000, -0.0000095400000000, -0.0000034400000000 ] - [ 0.0001420200000000, -0.0000838900000000, 0.0001141200000000 ] - [ -0.0001672400000000, 0.0001744900000000, 0.0000797900000000 ] - [ -0.0000369900000000, 0.0000857600000000, 0.0000430500000000 ] - [ 0.0001027600000000, -0.0001264200000000, -0.0000297500000000 ] - [ 0.0001027600000000, 0.0001264200000000, 0.0000297500000000 ] - [ -0.0000369900000000, -0.0000857600000000, -0.0000430500000000 ] - [ 0.0001420200000000, 0.0000838900000000, -0.0001141200000000 ] - [ -0.0001672400000000, -0.0001744900000000, -0.0000797900000000 ] - [ 0.0000877300000000, -0.0001345100000000, -0.0000238400000000 ] - [ -0.0000518600000000, 0.0000773500000000, 0.0000491600000000 ] - [ -0.0001819300000000, 0.0001665100000000, 0.0000858000000000 ] - [ 0.0001255100000000, -0.0000922800000000, 0.0001190600000000 ] - [ 0.0000916000000000, 0.0001272100000000, -0.0000550000000000 ] - [ -0.0000414900000000, -0.0000795800000000, 0.0000357400000000 ] - [ 0.0028851200000000, -0.0009582100000000, 0.0002417300000000 ] - [ -0.0003270400000000, -0.0001211200000000, 0.0000381200000000 ] - [ 0.0002864200000000, 0.0000095400000000, 0.0000034400000000 ] - [ -0.0001856900000000, 0.0000081300000000, 0.0000032100000000 ] - [ -0.0000741700000000, 0.0000915000000000, 0.0001127300000000 ] - [ -0.0000746500000000, -0.0000749000000000, -0.0001063900000000 ] - [ -0.0001132900000000, -0.0002479700000000, 0.0000964300000000 ] - [ -0.0001132300000000, 0.0002300900000000, -0.0000898100000000 ] - [ -0.0001795200000000, -0.0000081500000000, 0.0000033100000000 ] - [ 0.0012313300000000, -0.0000049400000000, 0.0000039000000000 ] - [ -0.0003430000000000, -0.0001130600000000, 0.0000439800000000 ] - [ 0.0027589000000000, -0.0008789000000000, 0.0002303900000000 ] - [ -0.0000563300000000, -0.0000712100000000, 0.0000417700000000 ] - [ 0.0000769200000000, 0.0001350500000000, -0.0000491900000000 ] - [ 0.0028851200000000, 0.0009582100000000, -0.0002417300000000 ] - [ -0.0003270400000000, 0.0001211200000000, -0.0000381200000000 ] - [ -0.0000414900000000, 0.0000795800000000, -0.0000357400000000 ] - [ 0.0000916000000000, -0.0001272100000000, 0.0000550000000000 ] - [ -0.0001835100000000, -0.0007693100000000, 0.0001008200000000 ] - [ -0.0001848600000000, 0.0007670800000000, -0.0001007700000000 ] - [ -0.0003854700000000, 0.0000006100000000, 0.0000000200000000 ] - [ 0.0011463700000000, -0.0000001600000000, 0.0000005000000000 ] - [ 0.0011463700000000, 0.0000001600000000, -0.0000005000000000 ] - [ -0.0003854700000000, -0.0000006100000000, -0.0000000200000000 ] - [ -0.0001835100000000, 0.0007693100000000, -0.0001008200000000 ] - [ -0.0001848600000000, -0.0007670800000000, 0.0001007700000000 ] - [ 0.0004574800000000, 0.0004432900000000, -0.0000510000000000 ] - [ 0.0000404900000000, -0.0009739900000000, -0.0004481300000000 ] - [ 0.0002875900000000, 0.0001296400000000, 0.0000054000000000 ] - [ -0.0006276500000000, -0.0007988100000000, 0.0003170700000000 ] - [ -0.0003091400000000, -0.0000268300000000, 0.0000000800000000 ] - [ 0.0000627700000000, -0.0000264700000000, -0.0000000400000000 ] - [ 0.0012436100000000, -0.0005163700000000, -0.0007669000000000 ] - [ 0.0012413700000000, 0.0004609900000000, 0.0007645500000000 ] - [ -0.0006276500000000, 0.0007988100000000, -0.0003170700000000 ] - [ 0.0002875900000000, -0.0001296400000000, -0.0000054000000000 ] - [ 0.0004574800000000, -0.0004432900000000, 0.0000510000000000 ] - [ 0.0000404900000000, 0.0009739900000000, 0.0004481300000000 ] - [ 0.0000819300000000, 0.0009486900000000, 0.0004484700000000 ] - [ 0.0005030200000000, -0.0004680900000000, 0.0000509600000000 ] - [ 0.0003325700000000, -0.0001559600000000, -0.0000053800000000 ] - [ -0.0005800700000000, 0.0007743500000000, -0.0003177500000000 ] - [ 0.0012436100000000, 0.0005163700000000, 0.0007669000000000 ] - [ 0.0012413700000000, -0.0004609900000000, -0.0007645500000000 ] - [ 0.0000627700000000, 0.0000264700000000, 0.0000000400000000 ] - [ -0.0003091400000000, 0.0000268300000000, -0.0000000800000000 ] - [ -0.0005800700000000, -0.0007743500000000, 0.0003177500000000 ] - [ 0.0003325700000000, 0.0001559600000000, 0.0000053800000000 ] - [ 0.0000819300000000, -0.0009486900000000, -0.0004484700000000 ] - [ 0.0005030200000000, 0.0004680900000000, -0.0000509600000000 ] - [ -0.0261562000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006398500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000112900000000, -0.0003630800000000, 0.0000939200000000 ] - [ 0.0000112900000000, 0.0003630800000000, -0.0000939200000000 ] - [ -0.0019058200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007626000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000938100000000, -0.0003862300000000, -0.0001110100000000 ] - [ 0.0000938100000000, 0.0003862300000000, 0.0001110100000000 ] - [ -0.0003029500000000, -0.0000368600000000, 0.0000486500000000 ] - [ 0.0020977400000000, -0.0004719600000000, -0.0007996300000000 ] - [ 0.0000819400000000, -0.0000978000000000, 0.0000012500000000 ] - [ 0.0000442000000000, 0.0001042200000000, 0.0000243800000000 ] - [ 0.0000442000000000, -0.0001042200000000, -0.0000243800000000 ] - [ 0.0000819400000000, 0.0000978000000000, -0.0000012500000000 ] - [ -0.0003029500000000, 0.0000368600000000, -0.0000486500000000 ] - [ 0.0020977400000000, 0.0004719600000000, 0.0007996300000000 ] - [ 0.0012699100000000, -0.0001026300000000, 0.0000093700000000 ] - [ -0.0000933300000000, -0.0001023500000000, 0.0000040600000000 ] - [ -0.0000766200000000, 0.0001286100000000, -0.0000200600000000 ] - [ -0.0000769600000000, -0.0003316300000000, 0.0000282100000000 ] - [ -0.0000766200000000, -0.0001286100000000, 0.0000200600000000 ] - [ -0.0000769600000000, 0.0003316300000000, -0.0000282100000000 ] - [ -0.0000933300000000, 0.0001023500000000, -0.0000040600000000 ] - [ 0.0012699100000000, 0.0001026300000000, -0.0000093700000000 ] - [ 0.0019671600000000, 0.0004087300000000, 0.0008544300000000 ] - [ -0.0004627500000000, -0.0000490100000000, -0.0000443900000000 ] - [ -0.0000768300000000, 0.0000131200000000, 0.0000028300000000 ] - [ -0.0001152100000000, -0.0001896800000000, -0.0000203100000000 ] - [ -0.0001152100000000, 0.0001896800000000, 0.0000203100000000 ] - [ -0.0000768300000000, -0.0000131200000000, -0.0000028300000000 ] - [ 0.0019671600000000, -0.0004087300000000, -0.0008544300000000 ] - [ -0.0004627500000000, 0.0000490100000000, 0.0000443900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000110100000000, 0.0000608400000000, -0.0001744200000000 ] - [ -0.0001208100000000, 0.0000697500000000, -0.0003413700000000 ] - [ 0.0000197800000000, -0.0000114200000000, -0.0000600800000000 ] - [ -0.0000471900000000, -0.0000399500000000, -0.0001744200000000 ] - [ 0.0000136700000000, -0.0000669100000000, 0.0001625700000000 ] - [ -0.0000367800000000, -0.0000212400000000, 0.0000500500000000 ] - [ -0.0000511100000000, 0.0000453000000000, 0.0001625700000000 ] - [ -0.0002285700000000, -0.0001319600000000, 0.0011761600000000 ] - [ 0.0000000000000000, 0.0002639300000000, 0.0011761600000000 ] - [ 0.0000000000000000, 0.0000424700000000, 0.0000500500000000 ] - [ -0.0000647900000000, 0.0000216100000000, 0.0001625700000000 ] - [ 0.0000647900000000, 0.0000216100000000, 0.0001625700000000 ] - [ 0.0000581900000000, -0.0000208900000000, -0.0001744200000000 ] - [ -0.0000581900000000, -0.0000208900000000, -0.0001744200000000 ] - [ 0.0000000000000000, 0.0000228400000000, -0.0000600800000000 ] - [ 0.0000000000000000, -0.0001395000000000, -0.0003413700000000 ] - [ 0.0001208100000000, 0.0000697500000000, -0.0003413700000000 ] - [ -0.0000110100000000, 0.0000608400000000, -0.0001744200000000 ] - [ -0.0000197800000000, -0.0000114200000000, -0.0000600800000000 ] - [ 0.0000471900000000, -0.0000399500000000, -0.0001744200000000 ] - [ -0.0000302200000000, -0.0000496500000000, -0.0001649100000000 ] - [ 0.0000366800000000, -0.0000211800000000, -0.0000504900000000 ] - [ -0.0001064000000000, 0.0000614300000000, -0.0003339100000000 ] - [ 0.0000278900000000, 0.0000510000000000, -0.0001649100000000 ] - [ 0.0000302200000000, -0.0000496500000000, -0.0001649100000000 ] - [ -0.0000366800000000, -0.0000211800000000, -0.0000504900000000 ] - [ -0.0000278900000000, 0.0000510000000000, -0.0001649100000000 ] - [ 0.0001064000000000, 0.0000614300000000, -0.0003339100000000 ] - [ -0.0000136700000000, -0.0000669100000000, 0.0001625700000000 ] - [ 0.0000367800000000, -0.0000212400000000, 0.0000500500000000 ] - [ 0.0002285700000000, -0.0001319600000000, 0.0011761600000000 ] - [ 0.0000511100000000, 0.0000453000000000, 0.0001625700000000 ] - [ 0.0000000000000000, -0.0001228600000000, -0.0003339100000000 ] - [ 0.0000000000000000, 0.0000423500000000, -0.0000504900000000 ] - [ -0.0000581100000000, -0.0000013500000000, -0.0001649100000000 ] - [ 0.0000581100000000, -0.0000013500000000, -0.0001649100000000 ] - [ 0.0000649200000000, 0.0000025100000000, 0.0001722700000000 ] - [ -0.0000649200000000, 0.0000025100000000, 0.0001722700000000 ] - [ 0.0000000000000000, 0.0000229400000000, 0.0000596200000000 ] - [ 0.0000000000000000, 0.0002531000000000, 0.0011868200000000 ] - [ 0.0000346400000000, 0.0000549600000000, 0.0001722700000000 ] - [ 0.0002191900000000, -0.0001265500000000, 0.0011868200000000 ] - [ 0.0000198700000000, -0.0000114700000000, 0.0000596200000000 ] - [ -0.0000302800000000, -0.0000574800000000, 0.0001722700000000 ] - [ -0.0002191900000000, -0.0001265500000000, 0.0011868200000000 ] - [ -0.0000346400000000, 0.0000549600000000, 0.0001722700000000 ] - [ -0.0000198700000000, -0.0000114700000000, 0.0000596200000000 ] - [ 0.0000302800000000, -0.0000574800000000, 0.0001722700000000 ] - [ -0.0001072300000000, -0.0000619100000000, 0.0000210900000000 ] - [ 0.0001072300000000, -0.0000619100000000, 0.0000210900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000046200000000 ] - [ 0.0000000000000000, 0.0001238200000000, 0.0000210900000000 ] - [ 0.0000000000000000, 0.0001244700000000, 0.0000218300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000045900000000 ] - [ 0.0001078000000000, -0.0000622400000000, 0.0000218300000000 ] - [ -0.0001078000000000, -0.0000622400000000, 0.0000218300000000 ] - [ 0.0001538400000000, 0.0000888200000000, -0.0000238900000000 ] - [ -0.0004370400000000, 0.0006710000000000, 0.0002118800000000 ] - [ -0.0000514900000000, -0.0000297300000000, -0.0000037200000000 ] - [ 0.0003625900000000, -0.0007139900000000, 0.0002118800000000 ] - [ 0.0000000000000000, -0.0002241400000000, -0.0000241600000000 ] - [ 0.0000000000000000, 0.0000136600000000, -0.0000037800000000 ] - [ -0.0007980300000000, -0.0000026300000000, 0.0002141700000000 ] - [ 0.0007980300000000, -0.0000026300000000, 0.0002141700000000 ] - [ -0.0004012900000000, -0.0006898000000000, 0.0002141700000000 ] - [ 0.0000118300000000, -0.0000068300000000, -0.0000037800000000 ] - [ -0.0001941100000000, 0.0001120700000000, -0.0000241600000000 ] - [ 0.0003967400000000, 0.0006924300000000, 0.0002141700000000 ] - [ 0.0004370400000000, 0.0006710000000000, 0.0002118800000000 ] - [ -0.0001538400000000, 0.0000888200000000, -0.0000238900000000 ] - [ 0.0000514900000000, -0.0000297300000000, -0.0000037200000000 ] - [ -0.0003625900000000, -0.0007139900000000, 0.0002118800000000 ] - [ 0.0007996200000000, 0.0000429800000000, 0.0002118800000000 ] - [ -0.0007996200000000, 0.0000429800000000, 0.0002118800000000 ] - [ 0.0000000000000000, 0.0000594600000000, -0.0000037200000000 ] - [ 0.0000000000000000, -0.0001776300000000, -0.0000238900000000 ] - [ 0.0004012900000000, -0.0006898000000000, 0.0002141700000000 ] - [ -0.0000118300000000, -0.0000068300000000, -0.0000037800000000 ] - [ -0.0003967400000000, 0.0006924300000000, 0.0002141700000000 ] - [ 0.0001941100000000, 0.0001120700000000, -0.0000241600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0278383700000000 ] - [ 0.0000000000000000, -0.0001084700000000, -0.0002334800000000 ] - [ 0.0000939400000000, 0.0000542400000000, -0.0002334800000000 ] - [ -0.0000939400000000, 0.0000542400000000, -0.0002334800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062586900000000 ] - [ 0.0000000000000000, -0.0001281200000000, 0.0002887700000000 ] - [ 0.0001109600000000, 0.0000640600000000, 0.0002887700000000 ] - [ -0.0001109600000000, 0.0000640600000000, 0.0002887700000000 ] - [ -0.0000871600000000, -0.0000333200000000, 0.0000162700000000 ] - [ -0.0013450000000000, 0.0007765400000000, 0.0023294600000000 ] - [ 0.0000920800000000, -0.0000531600000000, -0.0000000500000000 ] - [ -0.0000147300000000, 0.0000921400000000, 0.0000162700000000 ] - [ 0.0001796500000000, 0.0001872600000000, 0.0000164000000000 ] - [ 0.0000748600000000, 0.0000432200000000, -0.0000000200000000 ] - [ 0.0002519900000000, 0.0000619500000000, 0.0000164000000000 ] - [ 0.0014279700000000, 0.0008244400000000, 0.0022228100000000 ] - [ 0.0000000000000000, -0.0016488800000000, 0.0022228100000000 ] - [ 0.0000000000000000, -0.0000864400000000, -0.0000000200000000 ] - [ 0.0000723500000000, -0.0002492100000000, 0.0000164000000000 ] - [ -0.0000723500000000, -0.0002492100000000, 0.0000164000000000 ] - [ -0.0000724300000000, -0.0000588300000000, 0.0000162700000000 ] - [ 0.0000724300000000, -0.0000588300000000, 0.0000162700000000 ] - [ 0.0000000000000000, 0.0001063200000000, -0.0000000500000000 ] - [ 0.0000000000000000, -0.0015530700000000, 0.0023294600000000 ] - [ 0.0013450000000000, 0.0007765400000000, 0.0023294600000000 ] - [ 0.0000871600000000, -0.0000333200000000, 0.0000162700000000 ] - [ -0.0000920800000000, -0.0000531600000000, -0.0000000500000000 ] - [ 0.0000147300000000, 0.0000921400000000, 0.0000162700000000 ] - [ -0.0001796500000000, 0.0001872600000000, 0.0000164000000000 ] - [ -0.0000748600000000, 0.0000432200000000, -0.0000000200000000 ] - [ -0.0014279700000000, 0.0008244400000000, 0.0022228100000000 ] - [ -0.0002519900000000, 0.0000619500000000, 0.0000164000000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001391700000000, -0.0005223200000000, -0.0024420700000000 ] - [ 0.0000852400000000, 0.0000076100000000, 0.0000343400000000 ] - [ -0.0000088300000000, -0.0000808600000000, 0.0000033900000000 ] - [ -0.0000175900000000, 0.0000299400000000, -0.0000345100000000 ] - [ 0.0000421700000000, -0.0001052600000000, 0.0000499800000000 ] - [ -0.0000859100000000, 0.0000645800000000, -0.0000030200000000 ] - [ -0.0003020400000000, 0.0009448500000000, 0.0008316200000000 ] - [ 0.0000831700000000, -0.0000172000000000, 0.0000036800000000 ] - [ 0.0001383800000000, 0.0000001100000000, 0.0000278000000000 ] - [ 0.0001519500000000, 0.0013315900000000, -0.0009154500000000 ] - [ -0.0000621600000000, 0.0000839500000000, 0.0000260600000000 ] - [ 0.0000600300000000, -0.0000361700000000, 0.0000217600000000 ] - [ -0.0000073800000000, -0.0000986200000000, -0.0001651200000000 ] - [ 0.0000659000000000, 0.0000046700000000, 0.0000452900000000 ] - [ -0.0000390700000000, -0.0002698200000000, -0.0000847400000000 ] - [ 0.0000410100000000, 0.0000353400000000, -0.0000338600000000 ] - [ 0.0001098900000000, -0.0000841200000000, -0.0003149400000000 ] - [ 0.0002220200000000, 0.0001123500000000, -0.0000009400000000 ] - [ 0.0000235200000000, -0.0000351000000000, -0.0000013900000000 ] - [ 0.0000037500000000, -0.0000219700000000, -0.0000345800000000 ] - [ 0.0000491600000000, -0.0000098700000000, 0.0000297700000000 ] - [ -0.0000444000000000, -0.0000668600000000, -0.0001186100000000 ] - [ 0.0001126100000000, 0.0002425400000000, -0.0002413200000000 ] - [ 0.0002394300000000, -0.0001182300000000, -0.0000046100000000 ] - [ 0.0000421700000000, -0.0001052600000000, -0.0000499800000000 ] - [ -0.0000859100000000, 0.0000645800000000, 0.0000030200000000 ] - [ -0.0003020400000000, 0.0009448500000000, -0.0008316200000000 ] - [ 0.0000831700000000, -0.0000172000000000, -0.0000036800000000 ] - [ 0.0000491600000000, -0.0000098700000000, -0.0000297700000000 ] - [ -0.0000444000000000, -0.0000668600000000, 0.0001186100000000 ] - [ 0.0001126100000000, 0.0002425400000000, 0.0002413200000000 ] - [ 0.0002394300000000, -0.0001182300000000, 0.0000046100000000 ] - [ 0.0001383800000000, 0.0000001100000000, -0.0000278000000000 ] - [ 0.0001519500000000, 0.0013315900000000, 0.0009154500000000 ] - [ -0.0000621600000000, 0.0000839500000000, -0.0000260600000000 ] - [ 0.0000600300000000, -0.0000361700000000, -0.0000217600000000 ] - [ -0.0000073800000000, -0.0000986200000000, 0.0001651200000000 ] - [ 0.0000659000000000, 0.0000046700000000, -0.0000452900000000 ] - [ -0.0000390700000000, -0.0002698200000000, 0.0000847400000000 ] - [ 0.0000410100000000, 0.0000353400000000, 0.0000338600000000 ] - [ -0.0001391700000000, -0.0005223200000000, 0.0024420700000000 ] - [ 0.0000852400000000, 0.0000076100000000, -0.0000343400000000 ] - [ -0.0000088300000000, -0.0000808600000000, -0.0000033900000000 ] - [ -0.0000175900000000, 0.0000299400000000, 0.0000345100000000 ] - [ 0.0001098900000000, -0.0000841200000000, 0.0003149400000000 ] - [ 0.0002220200000000, 0.0001123500000000, 0.0000009400000000 ] - [ 0.0000235200000000, -0.0000351000000000, 0.0000013900000000 ] - [ 0.0000037500000000, -0.0000219700000000, 0.0000345800000000 ] - [ 0.0007501600000000, -0.0021182700000000, 0.0000000000000000 ] - [ 0.0002248200000000, -0.0000262600000000, 0.0000000000000000 ] - [ -0.0001903800000000, -0.0001528400000000, 0.0000000000000000 ] - [ 0.0001843100000000, -0.0000333700000000, 0.0000000000000000 ] - [ 0.0001902300000000, -0.0000837300000000, 0.0000000000000000 ] - [ -0.0002906800000000, 0.0000527200000000, 0.0000000000000000 ] - [ -0.0001893100000000, 0.0003734000000000, 0.0000000000000000 ] - [ 0.0001722600000000, -0.0000103200000000, 0.0000000000000000 ] - [ 0.0013601200000000, -0.0004537700000000, 0.0000000000000000 ] - [ -0.0003436600000000, -0.0000641900000000, 0.0000000000000000 ] - [ -0.0000483300000000, 0.0002979100000000, 0.0000000000000000 ] - [ -0.0001257500000000, -0.0001738800000000, 0.0000000000000000 ] - [ -0.0000787100000000, 0.0001059900000000, 0.0000000000000000 ] - [ 0.0001070000000000, -0.0000909200000000, 0.0000000000000000 ] - [ 0.0003227100000000, -0.0003993000000000, 0.0000000000000000 ] - [ -0.0003559100000000, 0.0000101600000000, 0.0000000000000000 ] - [ -0.0001859100000000, 0.0001395100000000, 0.0000000000000000 ] - [ 0.0000336700000000, -0.0003115500000000, 0.0000000000000000 ] - [ 0.0004111800000000, 0.0001014200000000, 0.0000000000000000 ] - [ -0.0002235500000000, 0.0000641500000000, 0.0000000000000000 ] - [ -0.0003705600000000, 0.0007628100000000, 0.0000000000000000 ] - [ -0.0004139100000000, -0.0003656500000000, 0.0000000000000000 ] - [ 0.0003136700000000, 0.0000819000000000, 0.0000000000000000 ] - [ -0.0001029800000000, 0.0000169900000000, 0.0000000000000000 ] - [ 0.0022910400000000, 0.0011691300000000, 0.0000000000000000 ] - [ -0.0003375500000000, 0.0000156600000000, 0.0000000000000000 ] - [ 0.0000032300000000, 0.0001983100000000, 0.0000000000000000 ] - [ 0.0000133700000000, 0.0000322500000000, 0.0000000000000000 ] - [ -0.0001425000000000, 0.0000300200000000, 0.0000000000000000 ] - [ 0.0004283600000000, -0.0000904000000000, 0.0000000000000000 ] - [ 0.0001106000000000, -0.0001323800000000, 0.0000000000000000 ] - [ -0.0002939400000000, 0.0003064300000000, 0.0000000000000000 ] - [ -0.0003829300000000, -0.0000543600000000, -0.0001699300000000 ] - [ 0.0020452800000000, -0.0004503800000000, -0.0014089900000000 ] - [ 0.0000031800000000, -0.0000562000000000, 0.0000078500000000 ] - [ -0.0000354700000000, 0.0002059000000000, -0.0000979500000000 ] - [ -0.0003829300000000, -0.0000543600000000, 0.0001699300000000 ] - [ 0.0020452800000000, -0.0004503800000000, 0.0014089900000000 ] - [ 0.0000031800000000, -0.0000562000000000, -0.0000078500000000 ] - [ -0.0000354700000000, 0.0002059000000000, 0.0000979500000000 ] - [ -0.0127853200000000, 0.0005694300000000, 0.0000000000000000 ] - [ 0.0002093200000000, -0.0000847900000000, 0.0000000000000000 ] - [ 0.0001182000000000, -0.0001405200000000, 0.0000000000000000 ] - [ 0.0000111000000000, 0.0000158700000000, 0.0000000000000000 ] - [ 0.0000948100000000, 0.0000209100000000, 0.0000000000000000 ] - [ 0.0000924700000000, 0.0001020200000000, 0.0000000000000000 ] - [ -0.0005712700000000, -0.0001133300000000, 0.0000000000000000 ] - [ 0.0002181600000000, 0.0001083700000000, 0.0000000000000000 ] - [ 0.0000193800000000, -0.0001536600000000, 0.0000000000000000 ] - [ -0.0000362500000000, 0.0004146300000000, 0.0000000000000000 ] - [ -0.0000520800000000, -0.0001135900000000, 0.0000000000000000 ] - [ 0.0000547100000000, -0.0002130500000000, 0.0000000000000000 ] - [ 0.0000282500000000, -0.0000257700000000, 0.0000000000000000 ] - [ 0.0000730700000000, 0.0001917000000000, 0.0000000000000000 ] - [ 0.0004310000000000, -0.0017574200000000, 0.0000000000000000 ] - [ 0.0000956800000000, 0.0001757900000000, 0.0000000000000000 ] - [ 0.0004013300000000, -0.0001825200000000, 0.0000000000000000 ] - [ 0.0036242900000000, -0.0000663000000000, 0.0000000000000000 ] - [ -0.0000863800000000, -0.0000678300000000, 0.0000000000000000 ] - [ -0.0000881100000000, -0.0000955800000000, 0.0000000000000000 ] - [ -0.0000333500000000, 0.0000166000000000, 0.0000000000000000 ] - [ -0.0001009600000000, 0.0000697900000000, 0.0000000000000000 ] - [ -0.0000979400000000, 0.0000677600000000, 0.0000000000000000 ] - [ 0.0004533200000000, -0.0000625900000000, 0.0000000000000000 ]- atom: 89 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001354700000000, 0.0005327500000000, 0.0024385000000000 ] - [ -0.0001006900000000, 0.0000004000000000, -0.0000400500000000 ] - [ -0.0000063800000000, 0.0000896400000000, -0.0000092600000000 ] - [ 0.0000021600000000, -0.0000214700000000, 0.0000282200000000 ] - [ -0.0000567800000000, 0.0000973000000000, -0.0000572900000000 ] - [ 0.0000708400000000, -0.0000725000000000, -0.0000043600000000 ] - [ 0.0002920700000000, -0.0009540900000000, -0.0008385200000000 ] - [ -0.0000980400000000, 0.0000091000000000, -0.0000112700000000 ] - [ -0.0001392300000000, 0.0000157700000000, -0.0000350300000000 ] - [ -0.0001569200000000, -0.0013110600000000, 0.0009032100000000 ] - [ 0.0000613500000000, -0.0000678800000000, -0.0000329100000000 ] - [ -0.0000613100000000, 0.0000523300000000, -0.0000291100000000 ] - [ 0.0000079200000000, 0.0000821000000000, 0.0001575900000000 ] - [ -0.0000655100000000, -0.0000216800000000, -0.0000518700000000 ] - [ 0.0000404300000000, 0.0002533300000000, 0.0000780700000000 ] - [ -0.0000408300000000, -0.0000520600000000, 0.0000268700000000 ] - [ -0.0000962700000000, 0.0000914100000000, 0.0003071500000000 ] - [ -0.0002081700000000, -0.0001060200000000, -0.0000050400000000 ] - [ -0.0000089800000000, 0.0000425700000000, -0.0000056600000000 ] - [ 0.0000101800000000, 0.0000293800000000, 0.0000276600000000 ] - [ -0.0000341600000000, 0.0000008600000000, -0.0000233800000000 ] - [ 0.0000586200000000, 0.0000574400000000, 0.0001243400000000 ] - [ -0.0000983700000000, -0.0002511900000000, 0.0002463200000000 ] - [ -0.0002251400000000, 0.0001089000000000, 0.0000115800000000 ] - [ -0.0000567800000000, 0.0000973000000000, 0.0000572900000000 ] - [ 0.0000708400000000, -0.0000725000000000, 0.0000043600000000 ] - [ 0.0002920700000000, -0.0009540900000000, 0.0008385200000000 ] - [ -0.0000980400000000, 0.0000091000000000, 0.0000112700000000 ] - [ -0.0000341600000000, 0.0000008600000000, 0.0000233800000000 ] - [ 0.0000586200000000, 0.0000574400000000, -0.0001243400000000 ] - [ -0.0000983700000000, -0.0002511900000000, -0.0002463200000000 ] - [ -0.0002251400000000, 0.0001089000000000, -0.0000115800000000 ] - [ -0.0001392300000000, 0.0000157700000000, 0.0000350300000000 ] - [ -0.0001569200000000, -0.0013110600000000, -0.0009032100000000 ] - [ 0.0000613500000000, -0.0000678800000000, 0.0000329100000000 ] - [ -0.0000613100000000, 0.0000523300000000, 0.0000291100000000 ] - [ 0.0000079200000000, 0.0000821000000000, -0.0001575900000000 ] - [ -0.0000655100000000, -0.0000216800000000, 0.0000518700000000 ] - [ 0.0000404300000000, 0.0002533300000000, -0.0000780700000000 ] - [ -0.0000408300000000, -0.0000520600000000, -0.0000268700000000 ] - [ 0.0001354700000000, 0.0005327500000000, -0.0024385000000000 ] - [ -0.0001006900000000, 0.0000004000000000, 0.0000400500000000 ] - [ -0.0000063800000000, 0.0000896400000000, 0.0000092600000000 ] - [ 0.0000021600000000, -0.0000214700000000, -0.0000282200000000 ] - [ -0.0000962700000000, 0.0000914100000000, -0.0003071500000000 ] - [ -0.0002081700000000, -0.0001060200000000, 0.0000050400000000 ] - [ -0.0000089800000000, 0.0000425700000000, 0.0000056600000000 ] - [ 0.0000101800000000, 0.0000293800000000, -0.0000276600000000 ] - [ -0.0007665800000000, 0.0021381000000000, 0.0000000000000000 ] - [ -0.0002244600000000, 0.0000237600000000, 0.0000000000000000 ] - [ 0.0001890900000000, 0.0001533600000000, 0.0000000000000000 ] - [ -0.0001868200000000, 0.0000342600000000, 0.0000000000000000 ] - [ -0.0001893400000000, 0.0000823400000000, 0.0000000000000000 ] - [ 0.0002925600000000, -0.0000536700000000, 0.0000000000000000 ] - [ 0.0001899700000000, -0.0003757500000000, 0.0000000000000000 ] - [ -0.0001714100000000, 0.0000094600000000, 0.0000000000000000 ] - [ -0.0014039000000000, 0.0004375900000000, 0.0000000000000000 ] - [ 0.0003009700000000, 0.0000405800000000, 0.0000000000000000 ] - [ 0.0000071000000000, -0.0003224900000000, 0.0000000000000000 ] - [ 0.0000854200000000, 0.0001503700000000, 0.0000000000000000 ] - [ 0.0000779300000000, -0.0001539700000000, 0.0000000000000000 ] - [ -0.0001070500000000, 0.0000422300000000, 0.0000000000000000 ] - [ -0.0003222500000000, 0.0003521600000000, 0.0000000000000000 ] - [ 0.0003581800000000, -0.0000579100000000, 0.0000000000000000 ] - [ 0.0001468400000000, -0.0001178600000000, 0.0000000000000000 ] - [ -0.0000725700000000, 0.0003342800000000, 0.0000000000000000 ] - [ -0.0004498500000000, -0.0000785800000000, 0.0000000000000000 ] - [ 0.0001854700000000, -0.0000427500000000, 0.0000000000000000 ] - [ 0.0004094200000000, -0.0007878200000000, 0.0000000000000000 ] - [ 0.0004468700000000, 0.0003404200000000, 0.0000000000000000 ] - [ -0.0002766900000000, -0.0001055700000000, 0.0000000000000000 ] - [ 0.0001420600000000, -0.0000400500000000, 0.0000000000000000 ] - [ -0.0024702800000000, -0.0011668000000000, 0.0000000000000000 ] - [ 0.0003370600000000, 0.0000333900000000, 0.0000000000000000 ] - [ -0.0000041100000000, -0.0001511500000000, 0.0000000000000000 ] - [ -0.0000135100000000, 0.0000141300000000, 0.0000000000000000 ] - [ 0.0001835800000000, -0.0000063300000000, 0.0000000000000000 ] - [ -0.0003880500000000, 0.0001129000000000, 0.0000000000000000 ] - [ -0.0000692100000000, 0.0001562600000000, 0.0000000000000000 ] - [ 0.0003354400000000, -0.0002853800000000, 0.0000000000000000 ] - [ 0.0003825300000000, 0.0000539000000000, 0.0001696100000000 ] - [ -0.0020198400000000, 0.0004311100000000, 0.0013628200000000 ] - [ -0.0000035500000000, 0.0000554100000000, -0.0000076200000000 ] - [ 0.0000351000000000, -0.0002061200000000, 0.0000975700000000 ] - [ 0.0003825300000000, 0.0000539000000000, -0.0001696100000000 ] - [ -0.0020198400000000, 0.0004311100000000, -0.0013628200000000 ] - [ -0.0000035500000000, 0.0000554100000000, 0.0000076200000000 ] - [ 0.0000351000000000, -0.0002061200000000, -0.0000975700000000 ] - [ 0.0130238800000000, -0.0005401500000000, 0.0000000000000000 ] - [ -0.0000711300000000, 0.0000039400000000, 0.0000000000000000 ] - [ 0.0000228600000000, 0.0000589400000000, 0.0000000000000000 ] - [ 0.0001289400000000, -0.0000973100000000, 0.0000000000000000 ] - [ 0.0000917900000000, 0.0000731000000000, 0.0000000000000000 ] - [ 0.0000914500000000, -0.0000100700000000, 0.0000000000000000 ] - [ 0.0007594900000000, 0.0002070900000000, 0.0000000000000000 ] - [ -0.0000346900000000, -0.0000157700000000, 0.0000000000000000 ] - [ -0.0000083400000000, -0.0000544800000000, 0.0000000000000000 ] - [ 0.0000491800000000, -0.0006243600000000, 0.0000000000000000 ] - [ 0.0000632500000000, -0.0000957100000000, 0.0000000000000000 ] - [ -0.0000436300000000, 0.0000035700000000, 0.0000000000000000 ] - [ -0.0000393000000000, 0.0002331600000000, 0.0000000000000000 ] - [ -0.0000842400000000, 0.0000176600000000, 0.0000000000000000 ] - [ -0.0004471300000000, 0.0019578600000000, 0.0000000000000000 ] - [ -0.0001075900000000, 0.0000317400000000, 0.0000000000000000 ] - [ -0.0005841100000000, 0.0000873000000000, 0.0000000000000000 ] - [ -0.0037472300000000, -0.0000307300000000, 0.0000000000000000 ] - [ -0.0001014400000000, -0.0000273000000000, 0.0000000000000000 ] - [ -0.0001008600000000, -0.0000004400000000, 0.0000000000000000 ] - [ -0.0001057200000000, 0.0000625200000000, 0.0000000000000000 ] - [ -0.0000413300000000, 0.0000121800000000, 0.0000000000000000 ] - [ -0.0000423900000000, 0.0000120100000000, 0.0000000000000000 ] - [ -0.0005965600000000, 0.0001464200000000, 0.0000000000000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0023778000000000, 0.0013728300000000, 0.0041150000000000 ] - [ 0.0000138900000000, -0.0000070100000000, -0.0000089000000000 ] - [ 0.0000130100000000, -0.0000085200000000, -0.0000089000000000 ] - [ -0.0000054700000000, 0.0000031600000000, -0.0000002300000000 ] - [ -0.0000143700000000, -0.0000047000000000, -0.0000054600000000 ] - [ -0.0000197300000000, -0.0000164800000000, 0.0000012900000000 ] - [ 0.0008137700000000, 0.0014698600000000, 0.0006322300000000 ] - [ -0.0000315800000000, -0.0000145500000000, 0.0000044600000000 ] - [ -0.0000031100000000, 0.0000148000000000, -0.0000054600000000 ] - [ -0.0008660500000000, -0.0014396700000000, 0.0006322300000000 ] - [ 0.0000044100000000, 0.0000253300000000, 0.0000012900000000 ] - [ -0.0000031900000000, 0.0000346300000000, 0.0000044600000000 ] - [ 0.0000019100000000, 0.0000570600000000, -0.0000245200000000 ] - [ 0.0000030600000000, 0.0000105200000000, -0.0000080000000000 ] - [ -0.0000379000000000, -0.0002505800000000, 0.0000244900000000 ] - [ 0.0000011400000000, 0.0000010300000000, -0.0000029100000000 ] - [ -0.0000484600000000, -0.0000301900000000, -0.0000245200000000 ] - [ 0.0001980600000000, 0.0001581200000000, 0.0000244900000000 ] - [ -0.0000075800000000, -0.0000079100000000, -0.0000080000000000 ] - [ -0.0000003200000000, -0.0000015000000000, -0.0000029100000000 ] - [ 0.0000048700000000, -0.0000028100000000, 0.0000020000000000 ] - [ -0.0000301100000000, 0.0000222600000000, 0.0000318100000000 ] - [ -0.0000343300000000, 0.0000149400000000, 0.0000318100000000 ] - [ 0.0001899600000000, -0.0001096700000000, -0.0000884300000000 ] - [ -0.0000002400000000, -0.0000028000000000, 0.0000007700000000 ] - [ 0.0000049300000000, 0.0000093600000000, 0.0000072400000000 ] - [ -0.0008330600000000, -0.0014891000000000, 0.0006378100000000 ] - [ 0.0000168600000000, 0.0000073100000000, 0.0000111500000000 ] - [ 0.0000096200000000, -0.0000055600000000, -0.0000035500000000 ] - [ 0.0000439700000000, -0.0000305400000000, 0.0000276000000000 ] - [ 0.0000484400000000, -0.0000228100000000, 0.0000276000000000 ] - [ -0.0001762800000000, 0.0001017700000000, -0.0000952200000000 ] - [ 0.0000023000000000, 0.0000016100000000, 0.0000007700000000 ] - [ 0.0008730700000000, 0.0014660000000000, 0.0006378100000000 ] - [ -0.0000056400000000, -0.0000089500000000, 0.0000072400000000 ] - [ 0.0000021000000000, -0.0000182500000000, 0.0000111500000000 ] - [ -0.0000023500000000, -0.0000722500000000, -0.0000171500000000 ] - [ -0.0000028000000000, -0.0000263900000000, -0.0000016300000000 ] - [ 0.0000386800000000, 0.0002356700000000, 0.0000298500000000 ] - [ -0.0000013600000000, -0.0000166000000000, 0.0000034200000000 ] - [ 0.0023286100000000, -0.0013444200000000, 0.0040732400000000 ] - [ -0.0000291600000000, 0.0000156400000000, -0.0000038200000000 ] - [ -0.0000281300000000, 0.0000174300000000, -0.0000038200000000 ] - [ -0.0000099100000000, 0.0000057200000000, 0.0000054400000000 ] - [ 0.0000613900000000, 0.0000381600000000, -0.0000171500000000 ] - [ -0.0001847600000000, -0.0001513300000000, 0.0000298500000000 ] - [ 0.0000214600000000, 0.0000156200000000, -0.0000016300000000 ] - [ 0.0000137000000000, 0.0000094800000000, 0.0000034200000000 ] - [ 0.0000006400000000, -0.0000003700000000, -0.0000217900000000 ] - [ -0.0000009300000000, 0.0000008500000000, 0.0000531500000000 ] - [ -0.0000012000000000, 0.0000003800000000, 0.0000531500000000 ] - [ -0.0000009600000000, 0.0000005500000000, -0.0000116400000000 ] - [ 0.0000004300000000, -0.0000002500000000, 0.0000017700000000 ] - [ 0.0000018400000000, 0.0000001400000000, -0.0000698900000000 ] - [ 0.0000008000000000, -0.0000016600000000, -0.0000698900000000 ] - [ 0.0000003000000000, -0.0000001700000000, -0.0000587200000000 ] - [ -0.0000222200000000, -0.0000179000000000, 0.0012339500000000 ] - [ -0.0000238200000000, -0.0000133900000000, -0.0000218400000000 ] - [ -0.0000238300000000, -0.0000127200000000, 0.0001845000000000 ] - [ -0.0000236400000000, -0.0000135100000000, -0.0000101300000000 ] - [ -0.0000004400000000, -0.0000266600000000, 0.0000031700000000 ] - [ -0.0000004600000000, -0.0000275300000000, 0.0000371100000000 ] - [ 0.0000011900000000, -0.0000246800000000, -0.0002711800000000 ] - [ 0.0000008200000000, -0.0000266900000000, -0.0002429700000000 ] - [ -0.0000221100000000, 0.0000127700000000, 0.0000209400000000 ] - [ -0.0000230200000000, 0.0000129400000000, -0.0001957300000000 ] - [ -0.0000227100000000, 0.0000134700000000, -0.0001957300000000 ] - [ -0.0000220200000000, 0.0000127100000000, 0.0000353000000000 ] - [ 0.0000211200000000, -0.0000121900000000, -0.0001131000000000 ] - [ 0.0000218500000000, -0.0000126100000000, 0.0001858100000000 ] - [ 0.0000218400000000, -0.0000126200000000, 0.0001858100000000 ] - [ 0.0000219900000000, -0.0000127000000000, -0.0000058400000000 ] - [ 0.0000043900000000, 0.0000281900000000, 0.0012339500000000 ] - [ -0.0000009000000000, 0.0000269900000000, 0.0001845000000000 ] - [ -0.0000003100000000, 0.0000273200000000, -0.0000218400000000 ] - [ -0.0000001200000000, 0.0000272200000000, -0.0000101300000000 ] - [ 0.0000228700000000, 0.0000137100000000, 0.0000031700000000 ] - [ 0.0000219700000000, 0.0000113100000000, -0.0002711800000000 ] - [ 0.0000236100000000, 0.0000141700000000, 0.0000371100000000 ] - [ 0.0000235200000000, 0.0000126400000000, -0.0002429700000000 ] - [ 0.0000462900000000, 0.0000012700000000, 0.0000163200000000 ] - [ -0.0007876400000000, 0.0004547500000000, 0.0022230500000000 ] - [ -0.0000017500000000, 0.0000010100000000, 0.0000002900000000 ] - [ 0.0000220500000000, -0.0000407200000000, 0.0000163200000000 ] - [ -0.0000471100000000, -0.0000012700000000, 0.0000168100000000 ] - [ 0.0008664700000000, -0.0005002500000000, 0.0023315600000000 ] - [ 0.0000011100000000, -0.0000006400000000, 0.0000004700000000 ] - [ -0.0000224500000000, 0.0000414300000000, 0.0000168100000000 ] - [ 0.0000487500000000, -0.0000281500000000, -0.0173428900000000 ] - [ 0.0000685200000000, -0.0000394900000000, 0.0000293200000000 ] - [ 0.0000684600000000, -0.0000395900000000, 0.0000293200000000 ] - [ 0.0000679100000000, -0.0000392100000000, 0.0000010200000000 ] - [ 0.0000914200000000, 0.0000464000000000, -0.0000140100000000 ] - [ 0.0000907500000000, 0.0000459500000000, -0.0000140200000000 ] - [ 0.0000925300000000, 0.0000457900000000, 0.0006670400000000 ] - [ 0.0000911400000000, 0.0000463300000000, -0.0000382700000000 ] - [ 0.0000055200000000, -0.0001023700000000, -0.0000140100000000 ] - [ 0.0000066100000000, -0.0001030300000000, 0.0006670400000000 ] - [ 0.0000055800000000, -0.0001015700000000, -0.0000140200000000 ] - [ 0.0000054500000000, -0.0001020900000000, -0.0000382700000000 ] - [ -0.0000057300000000, 0.0001017700000000, 0.0001190900000000 ] - [ -0.0000060900000000, 0.0001016200000000, 0.0000140500000000 ] - [ -0.0000092900000000, 0.0001063900000000, -0.0009367300000000 ] - [ -0.0000060500000000, 0.0001030100000000, 0.0000141200000000 ] - [ -0.0000910000000000, -0.0000459300000000, 0.0001190900000000 ] - [ -0.0000967800000000, -0.0000451500000000, -0.0009367300000000 ] - [ -0.0000910500000000, -0.0000455400000000, 0.0000140500000000 ] - [ -0.0000922400000000, -0.0000462600000000, 0.0000141200000000 ] - [ -0.0000686100000000, 0.0000396100000000, -0.0000024100000000 ] - [ -0.0000692300000000, 0.0000402500000000, -0.0000342300000000 ] - [ -0.0000694700000000, 0.0000398300000000, -0.0000342300000000 ] - [ -0.0000701100000000, 0.0000404800000000, 0.0008034300000000 ]