# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f582484a-2406-4363-83a6-62e180a7ed22/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 SrYSi4N7 / P6_3mc (186) / materials id 6606](https://mdr.nims.go.jp/datasets/a59dd8e3-c6f2-4a53-b282-143e7789f354) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.007037950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.003518970000000, 5.202247460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.810740819999999 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.835831140000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.335831140000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.846349730000000, 0.692699460000000, 0.086643630000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.153650270000000, 0.846349730000000, 0.586643630000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.692699460000000, 0.846349730000000, 0.586643630000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.307300540000000, 0.153650270000000, 0.086643630000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.846349730000000, 0.153650270000000, 0.086643630000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.153650270000000, 0.307300540000000, 0.586643630000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.489237960000000, 0.510762040000000, 0.812644890000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.978475920000000, 0.489237960000000, 0.312644890000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.510762040000000, 0.021524080000000, 0.312644890000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.489237960000000, 0.978475920000000, 0.812644890000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.510762040000000, 0.489237960000000, 0.312644890000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.021524080000000, 0.510762040000000, 0.812644890000000 ] mass: 14.006700 - symbol: Si # 15 coordinates: [ 0.173537080000000, 0.347074160000000, 0.760145790000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.826462920000000, 0.173537080000000, 0.260145790000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.347074160000000, 0.173537080000000, 0.260145790000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.652925840000000, 0.826462920000000, 0.760145790000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.173537080000000, 0.826462920000000, 0.760145790000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.826462920000000, 0.652925840000000, 0.260145790000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.026413540000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.526413540000000 ] mass: 28.085500 - symbol: Sr # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.581510390000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.081510390000000 ] mass: 87.620000 - symbol: Y # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.950761960000000 ] mass: 88.905850 - symbol: Y # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.450761960000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.166471397105124, 0.096112305885511, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.192224612091021, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101929101822914 ] # c*unit_cell: lattice: - [ 6.007037950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.003518970000000, 5.202247460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.810740819999999 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.835831140000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.335831140000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.846349730000000, 0.692699460000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.153650270000000, 0.846349730000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.692699460000000, 0.846349730000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.307300540000000, 0.153650270000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.846349730000000, 0.153650270000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.153650270000000, 0.307300540000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.489237960000000, 0.510762040000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.978475920000000, 0.489237960000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.510762040000000, 0.021524080000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.489237960000000, 0.978475920000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.510762040000000, 0.489237960000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.021524080000000, 0.510762040000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.173537080000000, 0.347074160000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.826462920000000, 0.173537080000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.347074160000000, 0.173537080000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.652925840000000, 0.826462920000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.173537080000000, 0.826462920000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.826462920000000, 0.652925840000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.026413540000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.526413540000000 ] mass: 28.085500 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.581510390000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.081510390000000 ] mass: 87.620000 reduced_to: 24 - symbol: Y # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.950761960000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.450761960000000 ] mass: 88.905850 reduced_to: 26supercell: lattice: - [ 12.014075900000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.007037940000000, 10.404494919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.810740819999999 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.835831140000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.835831140000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.835831140000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.835831140000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.335831140000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.335831140000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.335831140000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.335831140000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.423174865000000, 0.346349730000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.923174865000000, 0.346349730000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.423174865000000, 0.846349730000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.923174865000000, 0.846349730000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.076825135000000, 0.423174865000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.576825135000000, 0.423174865000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.076825135000000, 0.923174865000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.576825135000000, 0.923174865000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 17 coordinates: [ 0.346349730000000, 0.423174865000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.846349730000000, 0.423174865000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.346349730000000, 0.923174865000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.846349730000000, 0.923174865000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.153650270000000, 0.076825135000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.653650270000000, 0.076825135000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.153650270000000, 0.576825135000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 24 coordinates: [ 0.653650270000000, 0.576825135000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.423174865000000, 0.076825135000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.923174865000000, 0.076825135000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.423174865000000, 0.576825135000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.923174865000000, 0.576825135000000, 0.086643630000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.076825135000000, 0.153650270000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.576825135000000, 0.153650270000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.076825135000000, 0.653650270000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.576825135000000, 0.653650270000000, 0.586643630000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.244618980000000, 0.255381020000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.744618980000000, 0.255381020000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.244618980000000, 0.755381020000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.744618980000000, 0.755381020000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.489237960000000, 0.244618980000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.989237960000000, 0.244618980000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.489237960000000, 0.744618980000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.989237960000000, 0.744618980000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.255381020000000, 0.010762040000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.755381020000000, 0.010762040000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.255381020000000, 0.510762040000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.755381020000000, 0.510762040000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.244618980000000, 0.489237960000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.744618980000000, 0.489237960000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.244618980000000, 0.989237960000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.744618980000000, 0.989237960000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.255381020000000, 0.244618980000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.755381020000000, 0.244618980000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.255381020000000, 0.744618980000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.755381020000000, 0.744618980000000, 0.312644890000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.010762040000000, 0.255381020000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.510762040000000, 0.255381020000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.010762040000000, 0.755381020000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.510762040000000, 0.755381020000000, 0.812644890000000 ] mass: 14.006700 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.086768540000000, 0.173537080000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.586768540000000, 0.173537080000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.086768540000000, 0.673537080000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.586768540000000, 0.673537080000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.413231460000000, 0.086768540000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.913231460000000, 0.086768540000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.413231460000000, 0.586768540000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.913231460000000, 0.586768540000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.173537080000000, 0.086768540000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.673537080000000, 0.086768540000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.173537080000000, 0.586768540000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.673537080000000, 0.586768540000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.326462920000000, 0.413231460000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.826462920000000, 0.413231460000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.326462920000000, 0.913231460000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.826462920000000, 0.913231460000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.086768540000000, 0.413231460000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.586768540000000, 0.413231460000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.086768540000000, 0.913231460000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.586768540000000, 0.913231460000000, 0.760145790000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.413231460000000, 0.326462920000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.913231460000000, 0.326462920000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.413231460000000, 0.826462920000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.913231460000000, 0.826462920000000, 0.260145790000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.026413540000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.026413540000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.026413540000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.026413540000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.526413540000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.526413540000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.526413540000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.526413540000000 ] mass: 28.085500 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.581510390000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.581510390000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.581510390000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.581510390000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.081510390000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.081510390000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.081510390000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.081510390000000 ] mass: 87.620000 reduced_to: 93 - symbol: Y # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.950761960000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.950761960000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.950761960000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.950761960000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.450761960000000 ] mass: 88.905850 reduced_to: 101 - symbol: Y # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.450761960000000 ] mass: 88.905850 reduced_to: 101 - symbol: Y # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.450761960000000 ] mass: 88.905850 reduced_to: 101 - symbol: Y # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.450761960000000 ] mass: 88.905850 reduced_to: 101born_effective_charge:- # 1 (N) - [ -2.482871870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.482871870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.872161960000000 ]- # 2 (N) - [ -2.482871869999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.482871870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.872161960000000 ]- # 3 (N) - [ -2.079102330000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.205471430000000, 0.166361180000000 ] - [ 0.000000000000000, 0.002182140000000, -3.137785550000000 ]- # 4 (N) - [ -2.923879154999999, 0.487732125925960, -0.144073007911928 ] - [ 0.487732128711855, -2.360694605000000, 0.083180590138472 ] - [ -0.001889788676865, 0.001091069998184, -3.137785550000000 ]- # 5 (N) - [ -2.923879154999999, -0.487732127549829, 0.144073007911928 ] - [ -0.487732127087986, -2.360694605000000, 0.083180589861528 ] - [ 0.001889788676865, 0.001091070001816, -3.137785550000000 ]- # 6 (N) - [ -2.923879154999999, -0.487732127549829, -0.144073007911928 ] - [ -0.487732127087986, -2.360694605000000, -0.083180589861528 ] - [ -0.001889788676865, -0.001091070001816, -3.137785550000000 ]- # 7 (N) - [ -2.923879154999999, 0.487732125925960, 0.144073007911928 ] - [ 0.487732128711855, -2.360694605000000, -0.083180590138472 ] - [ 0.001889788676865, -0.001091069998184, -3.137785550000000 ]- # 8 (N) - [ -2.079102330000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.205471430000000, -0.166361180000000 ] - [ -0.000000000000000, -0.002182140000000, -3.137785550000000 ]- # 9 (N) - [ -2.909077140000000, -0.141870680000000, -0.422798410000000 ] - [ -0.141870680000000, -3.072895290000000, 0.244102770000000 ] - [ -0.387895690000000, 0.223951680000000, -2.302399590000000 ]- # 10 (N) - [ -2.909077139567827, 0.141870679412477, -0.422798404350401 ] - [ 0.141870680088493, -3.072895290432172, -0.244102778972670 ] - [ -0.387895689654112, -0.223951681344726, -2.302399590000000 ]- # 11 (N) - [ -3.154804365432172, -0.000000000155663, -0.000000005649599 ] - [ 0.000000000654693, -2.827168064567827, 0.488205548972670 ] - [ -0.000000000345888, 0.447903361344726, -2.302399590000000 ]- # 12 (N) - [ -3.154804365432172, -0.000000000155663, 0.000000005649599 ] - [ 0.000000000654693, -2.827168064567827, -0.488205548972670 ] - [ 0.000000000345888, -0.447903361344726, -2.302399590000000 ]- # 13 (N) - [ -2.909077140000000, -0.141870680000000, 0.422798410000000 ] - [ -0.141870680000000, -3.072895290000000, -0.244102770000000 ] - [ 0.387895690000000, -0.223951680000000, -2.302399590000000 ]- # 14 (N) - [ -2.909077139567827, 0.141870679412477, 0.422798404350401 ] - [ 0.141870680088493, -3.072895290432172, 0.244102778972670 ] - [ 0.387895689654112, 0.223951681344726, -2.302399590000000 ]- # 15 (Si) - [ 3.116681010000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.340300060000000, 0.247905060000000 ] - [ 0.000000000000000, 0.313274980000000, 2.995225610000000 ]- # 16 (Si) - [ 3.284395297500000, -0.096829888758528, -0.214692079430953 ] - [ -0.096829889311614, 3.172585772500001, 0.123952530206346 ] - [ -0.271304091373254, 0.156637489739243, 2.995225610000000 ]- # 17 (Si) - [ 3.284395297500000, 0.096829889080916, 0.214692079430953 ] - [ 0.096829888989226, 3.172585772500001, 0.123952529793655 ] - [ 0.271304091373254, 0.156637490260757, 2.995225610000000 ]- # 18 (Si) - [ 3.284395297500000, 0.096829889080916, -0.214692079430953 ] - [ 0.096829888989226, 3.172585772500001, -0.123952529793655 ] - [ -0.271304091373254, -0.156637490260757, 2.995225610000000 ]- # 19 (Si) - [ 3.284395297500000, -0.096829888758528, 0.214692079430953 ] - [ -0.096829889311614, 3.172585772500001, -0.123952530206346 ] - [ 0.271304091373254, -0.156637489739243, 2.995225610000000 ]- # 20 (Si) - [ 3.116681010000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.340300060000000, -0.247905060000000 ] - [ -0.000000000000000, -0.313274980000000, 2.995225610000000 ]- # 21 (Si) - [ 3.163117940000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.163117940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.448061940000000 ]- # 22 (Si) - [ 3.163117939999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.163117940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.448061940000000 ]- # 23 (Sr) - [ 2.593919570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.593919570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.556639160000000 ]- # 24 (Sr) - [ 2.593919570000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.593919570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.556639160000000 ]- # 25 (Y) - [ 3.940182040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.940182040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.202339470000000 ]- # 26 (Y) - [ 3.940182040000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.940182040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.202339470000000 ]dielectric_constant: - [ 5.179553930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.179553940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.225912540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1512796400000000, 0.0013656500000000, 0.0012405300000000 ] - [ 0.0053765600000000, 0.0000005400000000, 0.0000106500000000 ] - [ 0.0009075400000000, -0.0025874600000000, 0.0002137800000000 ] - [ 0.0009027500000000, 0.0025759600000000, -0.0001943800000000 ] - [ -0.0031180300000000, 0.0000020700000000, 0.0000074400000000 ] - [ 0.0014082000000000, 0.0000004100000000, 0.0000084900000000 ] - [ 0.0001194200000000, -0.0007453600000000, -0.0002112700000000 ] - [ 0.0001171100000000, 0.0007441300000000, 0.0002316300000000 ] - [ 0.0003163800000000, 0.0016329300000000, 0.0006720500000000 ] - [ 0.0003207900000000, -0.0016466200000000, -0.0006663600000000 ] - [ 0.0009815100000000, -0.0000086000000000, 0.0000051300000000 ] - [ -0.0033815800000000, 0.0000052800000000, -0.0000102700000000 ] - [ 0.0000556000000000, -0.0014095500000000, 0.0010823000000000 ] - [ 0.0000550700000000, 0.0006327500000000, -0.0001075600000000 ] - [ -0.0017570600000000, -0.0021840600000000, -0.0086495500000000 ] - [ 0.0030545000000000, 0.0004704100000000, 0.0023323900000000 ] - [ 0.0000395500000000, 0.0013917800000000, -0.0010749200000000 ] - [ 0.0000473000000000, -0.0006395600000000, 0.0001071800000000 ] - [ 0.0030441700000000, -0.0004834300000000, -0.0023543900000000 ] - [ -0.0017630700000000, 0.0021729500000000, 0.0085890400000000 ] - [ 0.0010725400000000, 0.0025979700000000, 0.0149328900000000 ] - [ 0.0021220400000000, 0.0001083000000000, -0.0007148800000000 ] - [ -0.0000082800000000, -0.0005730000000000, -0.0000274400000000 ] - [ -0.0001096700000000, 0.0006866300000000, -0.0000481100000000 ] - [ 0.0021070400000000, -0.0000971500000000, 0.0007287000000000 ] - [ 0.0010884700000000, -0.0025547000000000, -0.0148919200000000 ] - [ -0.0000205100000000, 0.0005769400000000, 0.0000350200000000 ] - [ -0.0001195900000000, -0.0006814100000000, 0.0000568600000000 ] - [ -0.0055334700000000, 0.0000058800000000, 0.0000187800000000 ] - [ 0.0011532400000000, 0.0000093300000000, -0.0000008300000000 ] - [ 0.0007486000000000, -0.0016549300000000, -0.0012678600000000 ] - [ 0.0007483700000000, 0.0016664900000000, 0.0012618500000000 ] - [ 0.0014386200000000, 0.0125343700000000, -0.0023681500000000 ] - [ 0.0016889400000000, -0.0010608400000000, 0.0005361000000000 ] - [ 0.0021715500000000, -0.0023788000000000, 0.0000612400000000 ] - [ 0.0027219600000000, 0.0073297500000000, 0.0007081500000000 ] - [ 0.0006218800000000, 0.0004082400000000, 0.0001883200000000 ] - [ -0.0001965200000000, -0.0015317000000000, -0.0016879100000000 ] - [ 0.0010263100000000, 0.0006310200000000, 0.0007292800000000 ] - [ -0.0007886900000000, -0.0004704700000000, -0.0009924200000000 ] - [ 0.0012357600000000, -0.0000265500000000, 0.0007000200000000 ] - [ 0.0012485100000000, 0.0000134200000000, -0.0006980900000000 ] - [ -0.0000698700000000, -0.0000109500000000, 0.0000087600000000 ] - [ -0.0000827600000000, -0.0000062200000000, 0.0000059600000000 ] - [ -0.0019333600000000, 0.0000032100000000, 0.0000048600000000 ] - [ -0.0001600100000000, 0.0000069200000000, 0.0000063000000000 ] - [ 0.0194871000000000, -0.0036940700000000, -0.0031048400000000 ] - [ 0.0191480100000000, 0.0036814500000000, 0.0030705200000000 ] - [ -0.0002156300000000, 0.0015367700000000, 0.0017007800000000 ] - [ 0.0006127600000000, -0.0004001700000000, -0.0001760100000000 ] - [ 0.0010081000000000, -0.0006241600000000, -0.0007136100000000 ] - [ -0.0007978400000000, 0.0004836300000000, 0.0009980600000000 ] - [ 0.0014463000000000, -0.0125133900000000, 0.0023921300000000 ] - [ 0.0016704300000000, 0.0010634800000000, -0.0005221200000000 ] - [ 0.0027324500000000, -0.0074174900000000, -0.0007065800000000 ] - [ 0.0021504000000000, 0.0023489000000000, -0.0000521200000000 ] - [ 0.0327598600000000, -0.0000849700000000, -0.0000532500000000 ] - [ -0.0023722700000000, -0.0000153800000000, 0.0000010100000000 ] - [ -0.0028235000000000, 0.0027064300000000, 0.0008305500000000 ] - [ -0.0028264600000000, -0.0027029000000000, -0.0008220700000000 ] - [ -0.0015447200000000, -0.0003165300000000, -0.0003737100000000 ] - [ 0.0015345200000000, -0.0006115800000000, 0.0040065200000000 ] - [ 0.0001391500000000, -0.0007886900000000, -0.0000297800000000 ] - [ -0.0001166800000000, 0.0006037400000000, -0.0000690500000000 ] - [ 0.0015253200000000, 0.0006147700000000, -0.0039695600000000 ] - [ -0.0015633500000000, 0.0003143800000000, 0.0003637400000000 ] - [ 0.0001256500000000, 0.0007849300000000, 0.0000239100000000 ] - [ -0.0001241000000000, -0.0006134700000000, 0.0000624300000000 ] - [ 0.0006806800000000, -0.0039584300000000, 0.0012134000000000 ] - [ -0.0000551000000000, 0.0013389800000000, -0.0002485800000000 ] - [ -0.0068553200000000, 0.0036867500000000, 0.0020510900000000 ] - [ 0.0219082600000000, -0.0063023400000000, -0.0048101900000000 ] - [ 0.0006766100000000, 0.0040061600000000, -0.0012171800000000 ] - [ -0.0000586500000000, -0.0013345300000000, 0.0002491700000000 ] - [ 0.0237616600000000, 0.0051485000000000, 0.0038797600000000 ] - [ -0.0068727700000000, -0.0036592200000000, -0.0020319600000000 ] - [ -0.0005792200000000, -0.0007729600000000, -0.0003053500000000 ] - [ -0.0005875100000000, 0.0007861000000000, 0.0003005800000000 ] - [ -0.0012304200000000, 0.0000082000000000, -0.0000033100000000 ] - [ 0.0004677800000000, 0.0000033200000000, 0.0000093600000000 ] - [ 0.0357360600000000, -0.0000870400000000, -0.0002183100000000 ] - [ -0.0025125100000000, -0.0000013400000000, -0.0000365700000000 ] - [ -0.0000797700000000, 0.0014068100000000, -0.0004625100000000 ] - [ -0.0000786800000000, -0.0014028700000000, 0.0004096000000000 ] - [ 0.0095911900000000, -0.0000177100000000, -0.0000148100000000 ] - [ -0.0032201400000000, -0.0000032500000000, -0.0000210200000000 ] - [ -0.0003357900000000, 0.0016701400000000, 0.0003637700000000 ] - [ -0.0003267100000000, -0.0016656600000000, -0.0004131100000000 ] - [ -0.0005005200000000, -0.0014758200000000, 0.0014792800000000 ] - [ -0.0005081600000000, 0.0014633300000000, -0.0014825300000000 ] - [ -0.0010159300000000, 0.0000042900000000, -0.0000055600000000 ] - [ 0.0020409900000000, 0.0000034200000000, -0.0000008900000000 ] - [ 0.0019289100000000, 0.0000067900000000, -0.0000049000000000 ] - [ -0.0007426500000000, -0.0000006800000000, -0.0000096100000000 ] - [ -0.0006539200000000, 0.0014932800000000, -0.0017375600000000 ] - [ -0.0006544900000000, -0.0014894900000000, 0.0016996600000000 ] - [ -0.0049345000000000, -0.0051003600000000, -0.0031958600000000 ] - [ -0.0049292300000000, 0.0050473500000000, 0.0031676100000000 ] - [ -0.0017525700000000, 0.0000066200000000, 0.0000019600000000 ] - [ 0.0038563300000000, 0.0000091800000000, -0.0000118200000000 ] - [ 0.0016769700000000, 0.0000072000000000, 0.0000017700000000 ] - [ -0.0007477200000000, -0.0000007800000000, 0.0000096200000000 ] - [ -0.0013287600000000, 0.0017371700000000, 0.0020020300000000 ] - [ -0.0013381200000000, -0.0017387700000000, -0.0019814100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.2251002300000000 ] - [ 0.0000000000000000, -0.0002363600000000, -0.0002732400000000 ] - [ 0.0002046900000000, 0.0001181800000000, -0.0002732400000000 ] - [ -0.0002046900000000, 0.0001181800000000, -0.0002732400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071470500000000 ] - [ 0.0000000000000000, -0.0002566000000000, 0.0002817600000000 ] - [ 0.0002222200000000, 0.0001283000000000, 0.0002817600000000 ] - [ -0.0002222200000000, 0.0001283000000000, 0.0002817600000000 ] - [ 0.0001035000000000, 0.0004849700000000, 0.0001090300000000 ] - [ -0.0001035000000000, 0.0004849700000000, 0.0001090300000000 ] - [ 0.0000000000000000, -0.0004790900000000, 0.0002991100000000 ] - [ 0.0000000000000000, -0.0075029800000000, 0.0152676100000000 ] - [ 0.0005579700000000, -0.0002416300000000, -0.0004965800000000 ] - [ -0.0002679800000000, 0.0001547200000000, -0.0001270000000000 ] - [ -0.0119183500000000, 0.0068810600000000, 0.0156317400000000 ] - [ 0.0004882400000000, -0.0003624100000000, -0.0004965800000000 ] - [ -0.0005579700000000, -0.0002416300000000, -0.0004965800000000 ] - [ 0.0002679800000000, 0.0001547200000000, -0.0001270000000000 ] - [ -0.0004882400000000, -0.0003624100000000, -0.0004965800000000 ] - [ 0.0119183500000000, 0.0068810600000000, 0.0156317400000000 ] - [ 0.0064977700000000, 0.0037514900000000, 0.0152676100000000 ] - [ -0.0004717500000000, -0.0001528500000000, 0.0001090300000000 ] - [ 0.0004149000000000, 0.0002395400000000, 0.0002991100000000 ] - [ -0.0003682500000000, -0.0003321200000000, 0.0001090300000000 ] - [ 0.0004717500000000, -0.0001528500000000, 0.0001090300000000 ] - [ -0.0064977700000000, 0.0037514900000000, 0.0152676100000000 ] - [ -0.0004149000000000, 0.0002395400000000, 0.0002991100000000 ] - [ 0.0003682500000000, -0.0003321200000000, 0.0001090300000000 ] - [ 0.0000000000000000, -0.0137621300000000, 0.0156317400000000 ] - [ 0.0000000000000000, -0.0003094300000000, -0.0001270000000000 ] - [ 0.0000697300000000, 0.0006040300000000, -0.0004965800000000 ] - [ -0.0000697300000000, 0.0006040300000000, -0.0004965800000000 ] - [ 0.0001981800000000, 0.0017712800000000, -0.0032114100000000 ] - [ -0.0003491200000000, 0.0002015700000000, -0.0006802400000000 ] - [ -0.0000530300000000, 0.0000306200000000, -0.0001845000000000 ] - [ -0.0014348800000000, -0.0010572700000000, -0.0032114100000000 ] - [ 0.0001118300000000, 0.0000645700000000, 0.0002664300000000 ] - [ 0.0003997400000000, 0.0013706200000000, 0.0033882600000000 ] - [ 0.0008060000000000, 0.0004653500000000, 0.0012284100000000 ] - [ 0.0013868600000000, -0.0003391300000000, 0.0033882600000000 ] - [ 0.0009871300000000, -0.0010314900000000, 0.0033882600000000 ] - [ -0.0009871300000000, -0.0010314900000000, 0.0033882600000000 ] - [ 0.0000000000000000, -0.0009306900000000, 0.0012284100000000 ] - [ 0.0000000000000000, -0.0001291300000000, 0.0002664300000000 ] - [ 0.0000000000000000, -0.0000612400000000, -0.0001845000000000 ] - [ 0.0000000000000000, -0.0004031300000000, -0.0006802400000000 ] - [ 0.0016330600000000, -0.0007140100000000, -0.0032114100000000 ] - [ -0.0016330600000000, -0.0007140100000000, -0.0032114100000000 ] - [ -0.0003997400000000, 0.0013706200000000, 0.0033882600000000 ] - [ -0.0001118300000000, 0.0000645700000000, 0.0002664300000000 ] - [ -0.0008060000000000, 0.0004653500000000, 0.0012284100000000 ] - [ -0.0013868600000000, -0.0003391300000000, 0.0033882600000000 ] - [ -0.0001981800000000, 0.0017712800000000, -0.0032114100000000 ] - [ 0.0003491200000000, 0.0002015700000000, -0.0006802400000000 ] - [ 0.0014348800000000, -0.0010572700000000, -0.0032114100000000 ] - [ 0.0000530300000000, 0.0000306200000000, -0.0001845000000000 ] - [ 0.0000000000000000, 0.0018229800000000, 0.0344518100000000 ] - [ 0.0000000000000000, 0.0004096700000000, 0.0004658600000000 ] - [ -0.0002989000000000, -0.0003488600000000, 0.0002214600000000 ] - [ 0.0002989000000000, -0.0003488600000000, 0.0002214600000000 ] - [ -0.0003991700000000, -0.0000924200000000, -0.0003137100000000 ] - [ -0.0003288900000000, 0.0001898800000000, -0.0089764200000000 ] - [ 0.0009207200000000, -0.0005315800000000, -0.0004359900000000 ] - [ -0.0001195500000000, 0.0003919000000000, -0.0003137100000000 ] - [ 0.0003288900000000, 0.0001898800000000, -0.0089764200000000 ] - [ 0.0003991700000000, -0.0000924200000000, -0.0003137100000000 ] - [ -0.0009207200000000, -0.0005315800000000, -0.0004359900000000 ] - [ 0.0001195500000000, 0.0003919000000000, -0.0003137100000000 ] - [ 0.0004515700000000, -0.0000844200000000, 0.0002214600000000 ] - [ -0.0003547900000000, -0.0002048400000000, 0.0004658600000000 ] - [ 0.0001526700000000, 0.0004332800000000, 0.0002214600000000 ] - [ -0.0015787500000000, -0.0009114900000000, 0.0344518100000000 ] - [ -0.0004515700000000, -0.0000844200000000, 0.0002214600000000 ] - [ 0.0003547900000000, -0.0002048400000000, 0.0004658600000000 ] - [ 0.0015787500000000, -0.0009114900000000, 0.0344518100000000 ] - [ -0.0001526700000000, 0.0004332800000000, 0.0002214600000000 ] - [ -0.0002796200000000, -0.0002994800000000, -0.0003137100000000 ] - [ 0.0002796200000000, -0.0002994800000000, -0.0003137100000000 ] - [ 0.0000000000000000, 0.0010631600000000, -0.0004359900000000 ] - [ 0.0000000000000000, -0.0003797700000000, -0.0089764200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0625403300000000 ] - [ 0.0000000000000000, 0.0005389600000000, 0.0004922700000000 ] - [ -0.0004667500000000, -0.0002694800000000, 0.0004922700000000 ] - [ 0.0004667500000000, -0.0002694800000000, 0.0004922700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0096771800000000 ] - [ 0.0000000000000000, 0.0003705700000000, -0.0007175900000000 ] - [ -0.0003209200000000, -0.0001852800000000, -0.0007175900000000 ] - [ 0.0003209200000000, -0.0001852800000000, -0.0007175900000000 ] - [ 0.0022994200000000, 0.0013275700000000, 0.0001443500000000 ] - [ -0.0022994200000000, 0.0013275700000000, 0.0001443500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000849400000000 ] - [ 0.0000000000000000, -0.0026551500000000, 0.0001443500000000 ] - [ 0.0000000000000000, -0.0023936400000000, -0.0001497300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000118800000000 ] - [ -0.0020729500000000, 0.0011968200000000, -0.0001497300000000 ] - [ 0.0020729500000000, 0.0011968200000000, -0.0001497300000000 ] - [ -0.0035746800000000, -0.0020638400000000, 0.0025716000000000 ] - [ 0.0035746800000000, -0.0020638400000000, 0.0025716000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003278300000000 ] - [ 0.0000000000000000, 0.0041276800000000, 0.0025716000000000 ] - [ 0.0000000000000000, 0.0041626800000000, -0.0038940300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004797500000000 ] - [ 0.0036049900000000, -0.0020813400000000, -0.0038940300000000 ] - [ -0.0036049900000000, -0.0020813400000000, -0.0038940300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.2190853900000000 ] - [ 0.0000000000000000, 0.0002350600000000, 0.0002933900000000 ] - [ -0.0002035700000000, -0.0001175300000000, 0.0002933900000000 ] - [ 0.0002035700000000, -0.0001175300000000, 0.0002933900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070829800000000 ] - [ 0.0000000000000000, 0.0002548700000000, -0.0002603100000000 ] - [ -0.0002207200000000, -0.0001274300000000, -0.0002603100000000 ] - [ 0.0002207200000000, -0.0001274300000000, -0.0002603100000000 ] - [ -0.0001010500000000, -0.0004941900000000, -0.0001133500000000 ] - [ 0.0001010500000000, -0.0004941900000000, -0.0001133500000000 ] - [ 0.0000000000000000, 0.0004613600000000, -0.0003003700000000 ] - [ 0.0000000000000000, 0.0073097400000000, -0.0150157800000000 ] - [ -0.0005449500000000, 0.0002336800000000, 0.0005103900000000 ] - [ 0.0002778600000000, -0.0001604300000000, 0.0001334300000000 ] - [ 0.0120780600000000, -0.0069732700000000, -0.0158169300000000 ] - [ -0.0004748500000000, 0.0003551000000000, 0.0005103900000000 ] - [ 0.0005449500000000, 0.0002336800000000, 0.0005103900000000 ] - [ -0.0002778600000000, -0.0001604300000000, 0.0001334300000000 ] - [ 0.0004748500000000, 0.0003551000000000, 0.0005103900000000 ] - [ -0.0120780600000000, -0.0069732700000000, -0.0158169300000000 ] - [ -0.0063304200000000, -0.0036548700000000, -0.0150157800000000 ] - [ 0.0004785000000000, 0.0001595800000000, -0.0001133500000000 ] - [ -0.0003995500000000, -0.0002306800000000, -0.0003003700000000 ] - [ 0.0003774500000000, 0.0003346100000000, -0.0001133500000000 ] - [ -0.0004785000000000, 0.0001595800000000, -0.0001133500000000 ] - [ 0.0063304200000000, -0.0036548700000000, -0.0150157800000000 ] - [ 0.0003995500000000, -0.0002306800000000, -0.0003003700000000 ] - [ -0.0003774500000000, 0.0003346100000000, -0.0001133500000000 ] - [ 0.0000000000000000, 0.0139465400000000, -0.0158169300000000 ] - [ 0.0000000000000000, 0.0003208500000000, 0.0001334300000000 ] - [ -0.0000701000000000, -0.0005887800000000, 0.0005103900000000 ] - [ 0.0000701000000000, -0.0005887800000000, 0.0005103900000000 ] - [ -0.0002061500000000, -0.0018325400000000, 0.0032104000000000 ] - [ 0.0003606900000000, -0.0002082500000000, 0.0006879800000000 ] - [ 0.0000581400000000, -0.0000335700000000, 0.0001969900000000 ] - [ 0.0014839500000000, 0.0010948000000000, 0.0032104000000000 ] - [ -0.0000947900000000, -0.0000547300000000, -0.0002533000000000 ] - [ -0.0003911700000000, -0.0013423000000000, -0.0033539300000000 ] - [ -0.0007941900000000, -0.0004585300000000, -0.0012145600000000 ] - [ -0.0013580500000000, 0.0003323800000000, -0.0033539300000000 ] - [ -0.0009668800000000, 0.0010099100000000, -0.0033539300000000 ] - [ 0.0009668800000000, 0.0010099100000000, -0.0033539300000000 ] - [ 0.0000000000000000, 0.0009170500000000, -0.0012145600000000 ] - [ 0.0000000000000000, 0.0001094600000000, -0.0002533000000000 ] - [ 0.0000000000000000, 0.0000671300000000, 0.0001969900000000 ] - [ 0.0000000000000000, 0.0004164900000000, 0.0006879800000000 ] - [ -0.0016901000000000, 0.0007377400000000, 0.0032104000000000 ] - [ 0.0016901000000000, 0.0007377400000000, 0.0032104000000000 ] - [ 0.0003911700000000, -0.0013423000000000, -0.0033539300000000 ] - [ 0.0000947900000000, -0.0000547300000000, -0.0002533000000000 ] - [ 0.0007941900000000, -0.0004585300000000, -0.0012145600000000 ] - [ 0.0013580500000000, 0.0003323800000000, -0.0033539300000000 ] - [ 0.0002061500000000, -0.0018325400000000, 0.0032104000000000 ] - [ -0.0003606900000000, -0.0002082500000000, 0.0006879800000000 ] - [ -0.0014839500000000, 0.0010948000000000, 0.0032104000000000 ] - [ -0.0000581400000000, -0.0000335700000000, 0.0001969900000000 ] - [ 0.0000000000000000, -0.0013327900000000, -0.0344476300000000 ] - [ 0.0000000000000000, -0.0004110100000000, -0.0004725600000000 ] - [ 0.0003137200000000, 0.0003349400000000, -0.0002438600000000 ] - [ -0.0003137200000000, 0.0003349400000000, -0.0002438600000000 ] - [ 0.0003957500000000, 0.0000848400000000, 0.0003117300000000 ] - [ 0.0003389900000000, -0.0001957100000000, 0.0089337800000000 ] - [ -0.0009109800000000, 0.0005259500000000, 0.0004337800000000 ] - [ 0.0001244000000000, -0.0003851500000000, 0.0003117300000000 ] - [ -0.0003389900000000, -0.0001957100000000, 0.0089337800000000 ] - [ -0.0003957500000000, 0.0000848400000000, 0.0003117300000000 ] - [ 0.0009109800000000, 0.0005259500000000, 0.0004337800000000 ] - [ -0.0001244000000000, -0.0003851500000000, 0.0003117300000000 ] - [ -0.0004469200000000, 0.0001042200000000, -0.0002438600000000 ] - [ 0.0003559400000000, 0.0002055000000000, -0.0004725600000000 ] - [ -0.0001332100000000, -0.0004391600000000, -0.0002438600000000 ] - [ 0.0011542300000000, 0.0006663900000000, -0.0344476300000000 ] - [ 0.0004469200000000, 0.0001042200000000, -0.0002438600000000 ] - [ -0.0003559400000000, 0.0002055000000000, -0.0004725600000000 ] - [ -0.0011542300000000, 0.0006663900000000, -0.0344476300000000 ] - [ 0.0001332100000000, -0.0004391600000000, -0.0002438600000000 ] - [ 0.0002713500000000, 0.0003003100000000, 0.0003117300000000 ] - [ -0.0002713500000000, 0.0003003100000000, 0.0003117300000000 ] - [ 0.0000000000000000, -0.0010519100000000, 0.0004337800000000 ] - [ 0.0000000000000000, 0.0003914300000000, 0.0089337800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0566520000000000 ] - [ 0.0000000000000000, -0.0005326800000000, -0.0005292300000000 ] - [ 0.0004613200000000, 0.0002663400000000, -0.0005292300000000 ] - [ -0.0004613200000000, 0.0002663400000000, -0.0005292300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0095651600000000 ] - [ 0.0000000000000000, -0.0003669700000000, 0.0006585200000000 ] - [ 0.0003178000000000, 0.0001834800000000, 0.0006585200000000 ] - [ -0.0003178000000000, 0.0001834800000000, 0.0006585200000000 ] - [ -0.0022930200000000, -0.0013238700000000, -0.0001733500000000 ] - [ 0.0022930200000000, -0.0013238700000000, -0.0001733500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001070900000000 ] - [ 0.0000000000000000, 0.0026477500000000, -0.0001733500000000 ] - [ 0.0000000000000000, 0.0023593300000000, 0.0001369500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000013800000000 ] - [ 0.0020432400000000, -0.0011796700000000, 0.0001369500000000 ] - [ -0.0020432400000000, -0.0011796700000000, 0.0001369500000000 ] - [ 0.0035322300000000, 0.0020393300000000, -0.0025120800000000 ] - [ -0.0035322300000000, 0.0020393300000000, -0.0025120800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003016900000000 ] - [ 0.0000000000000000, -0.0040786700000000, -0.0025120800000000 ] - [ 0.0000000000000000, -0.0041589900000000, 0.0038824400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004828600000000 ] - [ -0.0036017900000000, 0.0020794900000000, 0.0038824400000000 ] - [ 0.0036017900000000, 0.0020794900000000, 0.0038824400000000 ]- atom: 9 displacement: [ -0.0049999999982245, 0.0086602540388695, 0.0000000000000000 ] forces: - [ 0.0012590300000000, 0.0005946200000000, 0.0003827200000000 ] - [ -0.0015767200000000, 0.0015296200000000, 0.0004814200000000 ] - [ -0.0004924400000000, -0.0003009900000000, -0.0003978000000000 ] - [ 0.0017056200000000, 0.0022585200000000, -0.0064577500000000 ] - [ 0.0010687900000000, 0.0006761500000000, -0.0005386600000000 ] - [ -0.0018139000000000, 0.0024798500000000, -0.0004661200000000 ] - [ -0.0005781300000000, -0.0002747300000000, 0.0002840300000000 ] - [ 0.0027827700000000, -0.0004562500000000, 0.0119967800000000 ] - [ 0.0268581800000000, -0.2802438600000000, 0.0689064000000000 ] - [ -0.0016598500000000, -0.0008265600000000, 0.0000291600000000 ] - [ -0.0029110500000000, 0.0053511400000000, -0.0002315700000000 ] - [ 0.0017929200000000, 0.0026318600000000, -0.0002269800000000 ] - [ -0.0004896700000000, -0.0004593200000000, -0.0003515500000000 ] - [ 0.0018320500000000, -0.0026826400000000, 0.0002574800000000 ] - [ 0.0011139500000000, 0.0004716700000000, 0.0006427800000000 ] - [ -0.0011825700000000, 0.0016098200000000, -0.0001376800000000 ] - [ -0.0006181300000000, -0.0017604400000000, 0.0001049600000000 ] - [ -0.0008081800000000, -0.0008241700000000, -0.0004724800000000 ] - [ -0.0008064300000000, 0.0010324800000000, 0.0005199800000000 ] - [ 0.0008524000000000, 0.0008754700000000, 0.0000059900000000 ] - [ 0.0053153200000000, 0.0037044700000000, -0.0007175900000000 ] - [ -0.0020551000000000, 0.0009676200000000, -0.0000414200000000 ] - [ -0.0020675700000000, -0.0000638300000000, -0.0000248800000000 ] - [ 0.0131718600000000, 0.0113243300000000, 0.0001365900000000 ] - [ -0.0058375200000000, 0.0086283700000000, -0.0002526800000000 ] - [ 0.0010861200000000, 0.0001752700000000, -0.0000466400000000 ] - [ -0.0165494400000000, 0.0337519900000000, 0.0005949100000000 ] - [ 0.0001907300000000, -0.0003381500000000, -0.0000242200000000 ] - [ 0.0005124600000000, -0.0002153800000000, -0.0000985000000000 ] - [ -0.0015292400000000, 0.0009627700000000, -0.0002818800000000 ] - [ -0.0002270300000000, 0.0002718100000000, -0.0000203400000000 ] - [ 0.0002900500000000, 0.0008873800000000, 0.0002774800000000 ] - [ 0.0023578800000000, -0.0042072000000000, 0.0016608500000000 ] - [ -0.0012845300000000, -0.0006521600000000, 0.0000149300000000 ] - [ -0.0020908400000000, 0.0027286200000000, -0.0013433100000000 ] - [ 0.0009417900000000, 0.0016177100000000, -0.0005171300000000 ] - [ -0.0074135500000000, 0.0052224500000000, -0.0183769500000000 ] - [ -0.0003524000000000, -0.0005169800000000, 0.0001470600000000 ] - [ -0.0014001800000000, 0.0039747400000000, 0.0035761900000000 ] - [ 0.0006710100000000, 0.0006445200000000, 0.0001882500000000 ] - [ 0.0018735300000000, 0.0017287000000000, -0.0012514800000000 ] - [ -0.0004651300000000, 0.0009814100000000, -0.0003540500000000 ] - [ -0.0029134600000000, -0.0009169100000000, 0.0026128800000000 ] - [ 0.0017499600000000, -0.0017646800000000, 0.0013358100000000 ] - [ -0.0014007900000000, -0.0014447100000000, -0.0014924000000000 ] - [ 0.0008152800000000, -0.0018684300000000, -0.0004399000000000 ] - [ -0.0001447900000000, 0.0096045300000000, 0.0064414900000000 ] - [ -0.0001652300000000, 0.0010372700000000, -0.0000007100000000 ] - [ 0.0056162000000000, -0.0048060200000000, -0.0052129100000000 ] - [ -0.0014870900000000, -0.0003413400000000, -0.0000672900000000 ] - [ -0.0010892800000000, 0.0013902800000000, 0.0002692000000000 ] - [ 0.0013906300000000, 0.0020959400000000, 0.0014790300000000 ] - [ -0.0000490700000000, -0.0007322600000000, -0.0001115500000000 ] - [ -0.0030418700000000, -0.0024420100000000, 0.0056101300000000 ] - [ 0.0013624300000000, 0.0019128900000000, -0.0007611000000000 ] - [ -0.0005201200000000, 0.0023366400000000, -0.0013571500000000 ] - [ -0.0009341600000000, 0.0000245400000000, -0.0002704200000000 ] - [ 0.0029335200000000, -0.0012905800000000, -0.0001281400000000 ] - [ 0.0003425800000000, -0.0002096100000000, 0.0001042400000000 ] - [ -0.0004130600000000, -0.0032813800000000, 0.0008225100000000 ] - [ 0.0004025200000000, -0.0077997600000000, 0.0022737600000000 ] - [ -0.0007037900000000, 0.0001544600000000, 0.0001190300000000 ] - [ 0.0032560500000000, -0.0016703500000000, -0.0141082200000000 ] - [ -0.0002310500000000, -0.0004563900000000, -0.0003171500000000 ] - [ -0.0020342100000000, -0.0011733100000000, 0.0032462600000000 ] - [ 0.0018078700000000, -0.0006242300000000, 0.0003838400000000 ] - [ 0.0021905600000000, -0.0010887100000000, -0.0004999800000000 ] - [ -0.0043836600000000, -0.0004190300000000, -0.0060648000000000 ] - [ 0.0022472900000000, 0.0043066400000000, 0.0017801500000000 ] - [ 0.0000568800000000, 0.0012814000000000, 0.0001702900000000 ] - [ 0.0032021500000000, -0.0028945900000000, -0.0006108700000000 ] - [ -0.0006391600000000, -0.0017062100000000, 0.0000725700000000 ] - [ 0.0013791600000000, 0.0010036900000000, 0.0002872200000000 ] - [ -0.0037356800000000, 0.0064561300000000, 0.0001077500000000 ] - [ -0.0037552100000000, -0.0021069500000000, -0.0007038700000000 ] - [ 0.0012021200000000, -0.0026188100000000, 0.0001825500000000 ] - [ -0.0148974700000000, 0.0309295200000000, -0.0249459700000000 ] - [ 0.0010012500000000, 0.0010084400000000, -0.0001304200000000 ] - [ 0.0024646000000000, -0.0036447300000000, -0.0000300100000000 ] - [ -0.0018497800000000, -0.0017328200000000, 0.0000704800000000 ] - [ -0.0033653900000000, -0.0021639700000000, -0.0009246100000000 ] - [ 0.0051167200000000, -0.0041598200000000, -0.0013617100000000 ] - [ 0.0009095300000000, 0.0012748700000000, 0.0006209000000000 ] - [ -0.0130560000000000, 0.1599397200000000, -0.0445029400000000 ] - [ -0.0011200800000000, -0.0000660500000000, 0.0003240000000000 ] - [ 0.0013131200000000, -0.0017235000000000, 0.0006538600000000 ] - [ 0.0007482100000000, -0.0000443900000000, -0.0007241900000000 ] - [ -0.0005856800000000, 0.0026468600000000, -0.0042368100000000 ] - [ -0.0013360400000000, 0.0004953000000000, 0.0004095400000000 ] - [ 0.0005463700000000, -0.0001523000000000, -0.0000008800000000 ] - [ 0.0009056900000000, -0.0005228000000000, -0.0003723400000000 ] - [ -0.0008409000000000, -0.0000066700000000, -0.0002114200000000 ] - [ 0.0035347000000000, 0.0055403600000000, 0.0000955600000000 ] - [ 0.0054647600000000, 0.0048684900000000, -0.0003897200000000 ] - [ -0.0000801700000000, -0.0024119600000000, 0.0003270100000000 ] - [ -0.0009937500000000, -0.0043714200000000, 0.0001390400000000 ] - [ -0.0042159000000000, 0.0252995300000000, 0.0130672400000000 ] - [ 0.0009684700000000, -0.0000686700000000, -0.0002287500000000 ] - [ 0.0073949900000000, -0.0046131300000000, 0.0054897700000000 ] - [ -0.0040248100000000, -0.0017136300000000, 0.0027486600000000 ] - [ -0.0004046800000000, 0.0025735300000000, 0.0000196400000000 ] - [ 0.0029126300000000, 0.0040025500000000, 0.0024284000000000 ] - [ 0.0000911200000000, -0.0019748100000000, -0.0001845200000000 ] - [ -0.0003819000000000, -0.0024173600000000, -0.0008783600000000 ]- atom: 9 displacement: [ 0.0049999999982245, -0.0086602540388695, 0.0000000000000000 ] forces: - [ -0.0012625700000000, -0.0005963600000000, -0.0003629200000000 ] - [ 0.0015822900000000, -0.0015297000000000, -0.0004687800000000 ] - [ 0.0004892200000000, 0.0002992500000000, 0.0004166500000000 ] - [ -0.0016761500000000, -0.0021895700000000, 0.0063699700000000 ] - [ -0.0010597300000000, -0.0006627700000000, 0.0005642600000000 ] - [ 0.0018110000000000, -0.0024698500000000, 0.0004969700000000 ] - [ 0.0005748200000000, 0.0002723400000000, -0.0002614800000000 ] - [ -0.0027510500000000, 0.0004142400000000, -0.0119976100000000 ] - [ -0.0273645400000000, 0.2724645300000000, -0.0634866400000000 ] - [ 0.0016626800000000, 0.0008119200000000, -0.0000229300000000 ] - [ 0.0029147800000000, -0.0053658000000000, 0.0002396900000000 ] - [ -0.0017960800000000, -0.0026499200000000, 0.0002350700000000 ] - [ 0.0005020900000000, 0.0004485200000000, 0.0003463500000000 ] - [ -0.0018218000000000, 0.0026761600000000, -0.0002751000000000 ] - [ -0.0011076000000000, -0.0004757100000000, -0.0006465000000000 ] - [ 0.0011960200000000, -0.0016141700000000, 0.0001372300000000 ] - [ 0.0006095200000000, 0.0017499500000000, -0.0001254200000000 ] - [ 0.0007935800000000, 0.0008161700000000, 0.0004700600000000 ] - [ 0.0007953400000000, -0.0010375500000000, -0.0005251100000000 ] - [ -0.0008610600000000, -0.0008818500000000, -0.0000078100000000 ] - [ -0.0053302200000000, -0.0036883300000000, 0.0007418500000000 ] - [ 0.0020795900000000, -0.0009572600000000, 0.0000495300000000 ] - [ 0.0020670100000000, 0.0000649200000000, 0.0000345400000000 ] - [ -0.0130926500000000, -0.0113819800000000, -0.0001359200000000 ] - [ 0.0058882100000000, -0.0087199700000000, 0.0002778900000000 ] - [ -0.0010930000000000, -0.0001685500000000, 0.0000545400000000 ] - [ 0.0162496300000000, -0.0331650400000000, -0.0005816300000000 ] - [ -0.0002095800000000, 0.0003447300000000, 0.0000311700000000 ] - [ -0.0005071600000000, 0.0002301600000000, 0.0000820600000000 ] - [ 0.0015299300000000, -0.0009465000000000, 0.0002742900000000 ] - [ 0.0002249300000000, -0.0002602800000000, 0.0000205300000000 ] - [ -0.0002879400000000, -0.0008751900000000, -0.0003037000000000 ] - [ -0.0023665300000000, 0.0041994600000000, -0.0016635800000000 ] - [ 0.0013028100000000, 0.0006466200000000, -0.0000054800000000 ] - [ 0.0020969500000000, -0.0027369900000000, 0.0013478700000000 ] - [ -0.0009224200000000, -0.0016239400000000, 0.0005311100000000 ] - [ 0.0074684000000000, -0.0051508300000000, 0.0184790900000000 ] - [ 0.0003744700000000, 0.0005222200000000, -0.0001336500000000 ] - [ 0.0014249700000000, -0.0039652200000000, -0.0035367000000000 ] - [ -0.0006639400000000, -0.0006374200000000, -0.0001765100000000 ] - [ -0.0018884800000000, -0.0017166900000000, 0.0012787100000000 ] - [ 0.0004718800000000, -0.0009945700000000, 0.0003681400000000 ] - [ 0.0029205400000000, 0.0008860300000000, -0.0025898800000000 ] - [ -0.0017650100000000, 0.0017480000000000, -0.0013265200000000 ] - [ 0.0013930300000000, 0.0014527200000000, 0.0014929000000000 ] - [ -0.0008125700000000, 0.0018902700000000, 0.0004531300000000 ] - [ 0.0001512400000000, -0.0096369100000000, -0.0064505000000000 ] - [ 0.0001693700000000, -0.0010205800000000, 0.0000108200000000 ] - [ -0.0055949800000000, 0.0049420000000000, 0.0051197600000000 ] - [ 0.0014716000000000, 0.0003516300000000, 0.0000813000000000 ] - [ 0.0010718100000000, -0.0013837800000000, -0.0002530000000000 ] - [ -0.0014093900000000, -0.0021022000000000, -0.0014801200000000 ] - [ 0.0000334900000000, 0.0007215700000000, 0.0001209100000000 ] - [ 0.0030498200000000, 0.0024488100000000, -0.0056285500000000 ] - [ -0.0013847700000000, -0.0019251700000000, 0.0007760900000000 ] - [ 0.0005134200000000, -0.0023375600000000, 0.0013579400000000 ] - [ 0.0009469800000000, -0.0000264100000000, 0.0002808600000000 ] - [ -0.0029465900000000, 0.0012823600000000, 0.0001384900000000 ] - [ -0.0003332500000000, 0.0002052500000000, -0.0001034900000000 ] - [ 0.0004059200000000, 0.0032576800000000, -0.0008158500000000 ] - [ -0.0003858000000000, 0.0077421100000000, -0.0023556900000000 ] - [ 0.0007016000000000, -0.0001608600000000, -0.0001286200000000 ] - [ -0.0032847200000000, 0.0017114200000000, 0.0140276000000000 ] - [ 0.0002500400000000, 0.0004527500000000, 0.0003082600000000 ] - [ 0.0020413200000000, 0.0011017900000000, -0.0033089200000000 ] - [ -0.0018203200000000, 0.0006148000000000, -0.0003972600000000 ] - [ -0.0021960900000000, 0.0010901500000000, 0.0004860300000000 ] - [ 0.0044036900000000, 0.0004384600000000, 0.0060881800000000 ] - [ -0.0022286900000000, -0.0043016100000000, -0.0017439400000000 ] - [ -0.0000474900000000, -0.0012801100000000, -0.0001685400000000 ] - [ -0.0032000700000000, 0.0029005300000000, 0.0006179300000000 ] - [ 0.0006454100000000, 0.0017124600000000, -0.0000707400000000 ] - [ -0.0013786000000000, -0.0009933000000000, -0.0002833400000000 ] - [ 0.0037104200000000, -0.0064578400000000, -0.0000956000000000 ] - [ 0.0037605700000000, 0.0021199800000000, 0.0007089900000000 ] - [ -0.0012171000000000, 0.0026188600000000, -0.0001792700000000 ] - [ 0.0147387400000000, -0.0306358500000000, 0.0242551200000000 ] - [ -0.0010050900000000, -0.0009947500000000, 0.0001227100000000 ] - [ -0.0024612600000000, 0.0036482600000000, 0.0000049600000000 ] - [ 0.0018584600000000, 0.0017395700000000, -0.0000785100000000 ] - [ 0.0033600700000000, 0.0021690600000000, 0.0008661500000000 ] - [ -0.0051486900000000, 0.0041582000000000, 0.0013229100000000 ] - [ -0.0009006800000000, -0.0012722400000000, -0.0006731700000000 ] - [ 0.0138636400000000, -0.1521727300000000, 0.0408786300000000 ] - [ 0.0011167900000000, 0.0000576500000000, -0.0003643700000000 ] - [ -0.0013113800000000, 0.0017187500000000, -0.0007035800000000 ] - [ -0.0007478100000000, 0.0000467000000000, 0.0006734800000000 ] - [ 0.0005918600000000, -0.0026520100000000, 0.0042408400000000 ] - [ 0.0013417500000000, -0.0005002600000000, -0.0003969200000000 ] - [ -0.0005491900000000, 0.0001513400000000, -0.0000130100000000 ] - [ -0.0009072300000000, 0.0005258800000000, 0.0003597200000000 ] - [ 0.0008421000000000, 0.0000065400000000, 0.0002005200000000 ] - [ -0.0035996800000000, -0.0055068300000000, -0.0001404800000000 ] - [ -0.0053722800000000, -0.0049016900000000, 0.0003513100000000 ] - [ 0.0000925100000000, 0.0024181100000000, -0.0003503300000000 ] - [ 0.0009709700000000, 0.0043642600000000, -0.0001590900000000 ] - [ 0.0040671100000000, -0.0261691600000000, -0.0139724800000000 ] - [ -0.0009740500000000, 0.0000670600000000, 0.0002399300000000 ] - [ -0.0073638700000000, 0.0046020500000000, -0.0054491700000000 ] - [ 0.0040460000000000, 0.0017197000000000, -0.0027620100000000 ] - [ 0.0003708300000000, -0.0025468800000000, 0.0000194600000000 ] - [ -0.0028893800000000, -0.0039959600000000, -0.0023918500000000 ] - [ -0.0000834100000000, 0.0019697300000000, 0.0002032400000000 ] - [ 0.0003707100000000, 0.0024230000000000, 0.0008964600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006681100000000, 0.0004445400000000, 0.0001243700000000 ] - [ -0.0006681100000000, 0.0004445400000000, 0.0001243700000000 ] - [ 0.0000000000000000, 0.0000372400000000, 0.0003133100000000 ] - [ 0.0000000000000000, -0.0171303100000000, 0.0150576700000000 ] - [ -0.0012716600000000, -0.0019866100000000, -0.0004989600000000 ] - [ 0.0012716600000000, -0.0019866100000000, -0.0004989600000000 ] - [ 0.0000000000000000, 0.0001250100000000, -0.0001231000000000 ] - [ 0.0000000000000000, 0.0100744600000000, 0.0158596200000000 ] - [ 0.0000000000000000, 0.0774551000000000, -0.3151191800000000 ] - [ 0.0000000000000000, 0.0000253200000000, -0.0007292600000000 ] - [ 0.0000057000000000, -0.0002799600000000, -0.0008487000000000 ] - [ -0.0000057000000000, -0.0002799600000000, -0.0008487000000000 ] - [ -0.0005206500000000, 0.0004420200000000, 0.0017041100000000 ] - [ -0.0001053200000000, 0.0002372200000000, 0.0055292100000000 ] - [ 0.0004754900000000, -0.0001372800000000, 0.0017019200000000 ] - [ 0.0000000800000000, -0.0001681500000000, 0.0006807100000000 ] - [ 0.0001053200000000, 0.0002372200000000, 0.0055292100000000 ] - [ 0.0005206500000000, 0.0004420200000000, 0.0017041100000000 ] - [ -0.0004754900000000, -0.0001372800000000, 0.0017019200000000 ] - [ -0.0000000800000000, -0.0001681500000000, 0.0006807100000000 ] - [ 0.0007365400000000, -0.0000960200000000, -0.0065401900000000 ] - [ 0.0000339400000000, 0.0000175400000000, -0.0008095300000000 ] - [ 0.0000535700000000, 0.0000341800000000, -0.0008096800000000 ] - [ -0.0001866000000000, -0.0007018700000000, -0.0099797400000000 ] - [ -0.0007365400000000, -0.0000960200000000, -0.0065401900000000 ] - [ -0.0000339400000000, 0.0000175400000000, -0.0008095300000000 ] - [ 0.0001866000000000, -0.0007018700000000, -0.0099797400000000 ] - [ -0.0000535700000000, 0.0000341800000000, -0.0008096800000000 ] - [ 0.0001809100000000, 0.0002149100000000, 0.0041414900000000 ] - [ -0.0001809100000000, 0.0002149100000000, 0.0041414900000000 ] - [ 0.0000000000000000, 0.0000304600000000, 0.0007247500000000 ] - [ 0.0000000000000000, -0.0003135100000000, 0.0066978900000000 ] - [ 0.0064211200000000, 0.0032696400000000, 0.0075489700000000 ] - [ -0.0014787900000000, 0.0001849900000000, 0.0003353800000000 ] - [ -0.0004376400000000, 0.0008155100000000, -0.0000919900000000 ] - [ -0.0006981300000000, -0.0015289900000000, 0.0002676400000000 ] - [ 0.0119469700000000, -0.0130643300000000, 0.0169723400000000 ] - [ -0.0009624500000000, 0.0000587000000000, -0.0002993800000000 ] - [ -0.0004188000000000, 0.0006588900000000, -0.0011542800000000 ] - [ 0.0001831600000000, -0.0000835300000000, -0.0000846900000000 ] - [ 0.0000000000000000, -0.0044562900000000, -0.0010176100000000 ] - [ 0.0000000000000000, -0.0003483700000000, 0.0000360700000000 ] - [ -0.0015297300000000, 0.0010427700000000, -0.0008595100000000 ] - [ 0.0015297300000000, 0.0010427700000000, -0.0008595100000000 ] - [ 0.0021357300000000, -0.0008470600000000, 0.0005556100000000 ] - [ -0.0021357300000000, -0.0008470600000000, 0.0005556100000000 ] - [ 0.0000000000000000, 0.0075269400000000, 0.0063123100000000 ] - [ 0.0000000000000000, -0.0002898700000000, 0.0000868900000000 ] - [ -0.0119469700000000, -0.0130643300000000, 0.0169723400000000 ] - [ 0.0009624500000000, 0.0000587000000000, -0.0002993800000000 ] - [ -0.0001831600000000, -0.0000835300000000, -0.0000846900000000 ] - [ 0.0004188000000000, 0.0006588900000000, -0.0011542800000000 ] - [ 0.0014787900000000, 0.0001849900000000, 0.0003353800000000 ] - [ -0.0064211200000000, 0.0032696400000000, 0.0075489700000000 ] - [ 0.0004376400000000, 0.0008155100000000, -0.0000919900000000 ] - [ 0.0006981300000000, -0.0015289900000000, 0.0002676400000000 ] - [ -0.0050038900000000, -0.0027650400000000, -0.0022545800000000 ] - [ 0.0050038900000000, -0.0027650400000000, -0.0022545800000000 ] - [ 0.0000000000000000, -0.0005472800000000, -0.0007169600000000 ] - [ 0.0000000000000000, 0.0090757000000000, -0.0027121500000000 ] - [ -0.0019408100000000, 0.0106018200000000, 0.0070385000000000 ] - [ 0.0010258400000000, 0.0003429200000000, 0.0009796700000000 ] - [ 0.0053643300000000, -0.0054768600000000, 0.0057040600000000 ] - [ -0.0007479300000000, -0.0002793600000000, 0.0009467100000000 ] - [ 0.0019408100000000, 0.0106018200000000, 0.0070385000000000 ] - [ -0.0010258400000000, 0.0003429200000000, 0.0009796700000000 ] - [ 0.0007479300000000, -0.0002793600000000, 0.0009467100000000 ] - [ -0.0053643300000000, -0.0054768600000000, 0.0057040600000000 ] - [ -0.0057557700000000, 0.0013416200000000, -0.0077725700000000 ] - [ 0.0012113700000000, 0.0000346300000000, -0.0013105900000000 ] - [ 0.0029208200000000, -0.0013017000000000, -0.0012947100000000 ] - [ -0.0002618100000000, 0.0004402100000000, -0.0008247300000000 ] - [ -0.0012113700000000, 0.0000346300000000, -0.0013105900000000 ] - [ 0.0057557700000000, 0.0013416200000000, -0.0077725700000000 ] - [ -0.0029208200000000, -0.0013017000000000, -0.0012947100000000 ] - [ 0.0002618100000000, 0.0004402100000000, -0.0008247300000000 ] - [ 0.0000000000000000, -0.0230196300000000, 0.1820186900000000 ] - [ 0.0000000000000000, -0.0006183400000000, 0.0009966600000000 ] - [ 0.0000859000000000, 0.0007843600000000, 0.0009483200000000 ] - [ -0.0000859000000000, 0.0007843600000000, 0.0009483200000000 ] - [ 0.0000268000000000, -0.0003030000000000, 0.0009620900000000 ] - [ -0.0000268000000000, -0.0003030000000000, 0.0009620900000000 ] - [ 0.0000000000000000, 0.0000885100000000, 0.0004371200000000 ] - [ 0.0000000000000000, -0.0555439700000000, 0.0504610500000000 ] - [ 0.0006872200000000, 0.0006401100000000, -0.0016752500000000 ] - [ -0.0006872200000000, 0.0006401100000000, -0.0016752500000000 ] - [ 0.0000000000000000, -0.0001762600000000, -0.0002495400000000 ] - [ 0.0000000000000000, 0.0010184700000000, -0.0112401200000000 ] - [ 0.0000000000000000, 0.0002450400000000, -0.0057818800000000 ] - [ 0.0000000000000000, 0.0001109900000000, -0.0006643700000000 ] - [ -0.0000881700000000, -0.0000995000000000, -0.0009096300000000 ] - [ 0.0000881700000000, -0.0000995000000000, -0.0009096300000000 ] - [ -0.0008106400000000, -0.0006366200000000, 0.0059502900000000 ] - [ 0.0008106400000000, -0.0006366200000000, 0.0059502900000000 ] - [ 0.0000000000000000, -0.0000411000000000, 0.0012409500000000 ] - [ 0.0000000000000000, 0.0003167100000000, 0.0005613000000000 ] - [ 0.0000000000000000, 0.0154946800000000, 0.0196652500000000 ] - [ 0.0000000000000000, -0.0001862900000000, 0.0010574900000000 ] - [ -0.0009149500000000, 0.0008440200000000, 0.0011900300000000 ] - [ 0.0009149500000000, 0.0008440200000000, 0.0011900300000000 ] - [ 0.0046346800000000, -0.0024791300000000, -0.0052288400000000 ] - [ -0.0046346800000000, -0.0024791300000000, -0.0052288400000000 ] - [ 0.0000000000000000, 0.0011006300000000, -0.0019379500000000 ] - [ 0.0000000000000000, -0.0004852300000000, -0.0013025800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006705200000000, -0.0004497000000000, -0.0000978300000000 ] - [ 0.0006705200000000, -0.0004497000000000, -0.0000978300000000 ] - [ 0.0000000000000000, -0.0000352100000000, -0.0002859200000000 ] - [ 0.0000000000000000, 0.0173089000000000, -0.0152243100000000 ] - [ 0.0012577500000000, 0.0019642700000000, 0.0005085800000000 ] - [ -0.0012577500000000, 0.0019642700000000, 0.0005085800000000 ] - [ 0.0000000000000000, -0.0001238600000000, 0.0001376400000000 ] - [ 0.0000000000000000, -0.0098323600000000, -0.0155890000000000 ] - [ 0.0000000000000000, -0.0754025100000000, 0.3019626700000000 ] - [ 0.0000000000000000, -0.0000346900000000, 0.0007271200000000 ] - [ -0.0000035000000000, 0.0002588100000000, 0.0008471600000000 ] - [ 0.0000035000000000, 0.0002588100000000, 0.0008471600000000 ] - [ 0.0005245200000000, -0.0004432300000000, -0.0016939200000000 ] - [ 0.0001251700000000, -0.0002446600000000, -0.0055122100000000 ] - [ -0.0004671300000000, 0.0001244200000000, -0.0016961600000000 ] - [ 0.0000141300000000, 0.0001572400000000, -0.0006764200000000 ] - [ -0.0001251700000000, -0.0002446600000000, -0.0055122100000000 ] - [ -0.0005245200000000, -0.0004432300000000, -0.0016939200000000 ] - [ 0.0004671300000000, 0.0001244200000000, -0.0016961600000000 ] - [ -0.0000141300000000, 0.0001572400000000, -0.0006764200000000 ] - [ -0.0007233100000000, 0.0001334100000000, 0.0065340000000000 ] - [ -0.0000252900000000, -0.0000120600000000, 0.0008091900000000 ] - [ -0.0000373800000000, -0.0000302000000000, 0.0008090900000000 ] - [ 0.0000862600000000, 0.0004997500000000, 0.0099629700000000 ] - [ 0.0007233100000000, 0.0001334100000000, 0.0065340000000000 ] - [ 0.0000252900000000, -0.0000120600000000, 0.0008091900000000 ] - [ -0.0000862600000000, 0.0004997500000000, 0.0099629700000000 ] - [ 0.0000373800000000, -0.0000302000000000, 0.0008090900000000 ] - [ -0.0001947500000000, -0.0002104600000000, -0.0041288800000000 ] - [ 0.0001947500000000, -0.0002104600000000, -0.0041288800000000 ] - [ 0.0000000000000000, -0.0000166200000000, -0.0007182800000000 ] - [ 0.0000000000000000, 0.0003579500000000, -0.0066776100000000 ] - [ -0.0064462500000000, -0.0033045800000000, -0.0075645300000000 ] - [ 0.0014980300000000, -0.0001896400000000, -0.0003151300000000 ] - [ 0.0004562600000000, -0.0008284700000000, 0.0001141300000000 ] - [ 0.0007199200000000, 0.0015261900000000, -0.0002383900000000 ] - [ -0.0117354800000000, 0.0129027300000000, -0.0167197500000000 ] - [ 0.0009663800000000, -0.0000486900000000, 0.0003005600000000 ] - [ 0.0004266000000000, -0.0006529000000000, 0.0011322900000000 ] - [ -0.0001709100000000, 0.0000875700000000, 0.0000914300000000 ] - [ 0.0000000000000000, 0.0044167400000000, 0.0010141000000000 ] - [ 0.0000000000000000, 0.0003315000000000, -0.0000286000000000 ] - [ 0.0015231800000000, -0.0010465100000000, 0.0008459600000000 ] - [ -0.0015231800000000, -0.0010465100000000, 0.0008459600000000 ] - [ -0.0021428600000000, 0.0008714100000000, -0.0005266700000000 ] - [ 0.0021428600000000, 0.0008714100000000, -0.0005266700000000 ] - [ 0.0000000000000000, -0.0075052400000000, -0.0063180800000000 ] - [ 0.0000000000000000, 0.0003043200000000, -0.0000709000000000 ] - [ 0.0117354800000000, 0.0129027300000000, -0.0167197500000000 ] - [ -0.0009663800000000, -0.0000486900000000, 0.0003005600000000 ] - [ 0.0001709100000000, 0.0000875700000000, 0.0000914300000000 ] - [ -0.0004266000000000, -0.0006529000000000, 0.0011322900000000 ] - [ -0.0014980300000000, -0.0001896400000000, -0.0003151300000000 ] - [ 0.0064462500000000, -0.0033045800000000, -0.0075645300000000 ] - [ -0.0004562600000000, -0.0008284700000000, 0.0001141300000000 ] - [ -0.0007199200000000, 0.0015261900000000, -0.0002383900000000 ] - [ 0.0050146900000000, 0.0027549100000000, 0.0022382700000000 ] - [ -0.0050146900000000, 0.0027549100000000, 0.0022382700000000 ] - [ 0.0000000000000000, 0.0005311100000000, 0.0007087500000000 ] - [ 0.0000000000000000, -0.0091064000000000, 0.0026847800000000 ] - [ 0.0019385000000000, -0.0105526700000000, -0.0069802800000000 ] - [ -0.0010068000000000, -0.0003468000000000, -0.0009703600000000 ] - [ -0.0053052300000000, 0.0054139000000000, -0.0055663500000000 ] - [ 0.0007575800000000, 0.0002740600000000, -0.0009357600000000 ] - [ -0.0019385000000000, -0.0105526700000000, -0.0069802800000000 ] - [ 0.0010068000000000, -0.0003468000000000, -0.0009703600000000 ] - [ -0.0007575800000000, 0.0002740600000000, -0.0009357600000000 ] - [ 0.0053052300000000, 0.0054139000000000, -0.0055663500000000 ] - [ 0.0057947700000000, -0.0013405000000000, 0.0077756400000000 ] - [ -0.0012003500000000, -0.0000322100000000, 0.0013003800000000 ] - [ -0.0029099200000000, 0.0013182900000000, 0.0012850400000000 ] - [ 0.0002750300000000, -0.0004303800000000, 0.0008184600000000 ] - [ 0.0012003500000000, -0.0000322100000000, 0.0013003800000000 ] - [ -0.0057947700000000, -0.0013405000000000, 0.0077756400000000 ] - [ 0.0029099200000000, 0.0013182900000000, 0.0012850400000000 ] - [ -0.0002750300000000, -0.0004303800000000, 0.0008184600000000 ] - [ 0.0000000000000000, 0.0210997300000000, -0.1696794300000000 ] - [ 0.0000000000000000, 0.0006211200000000, -0.0009818900000000 ] - [ -0.0000918900000000, -0.0007581600000000, -0.0009335100000000 ] - [ 0.0000918900000000, -0.0007581600000000, -0.0009335100000000 ] - [ -0.0000361600000000, 0.0003093700000000, -0.0010281600000000 ] - [ 0.0000361600000000, 0.0003093700000000, -0.0010281600000000 ] - [ 0.0000000000000000, -0.0000867500000000, -0.0005002300000000 ] - [ 0.0000000000000000, 0.0565835100000000, -0.0501320700000000 ] - [ -0.0006789200000000, -0.0006265800000000, 0.0016176600000000 ] - [ 0.0006789200000000, -0.0006265800000000, 0.0016176600000000 ] - [ 0.0000000000000000, 0.0001721600000000, 0.0002048900000000 ] - [ 0.0000000000000000, -0.0010008900000000, 0.0111365700000000 ] - [ 0.0000000000000000, -0.0002353900000000, 0.0057469600000000 ] - [ 0.0000000000000000, -0.0001100500000000, 0.0006474300000000 ] - [ 0.0000929900000000, 0.0000958800000000, 0.0008930800000000 ] - [ -0.0000929900000000, 0.0000958800000000, 0.0008930800000000 ] - [ 0.0007739300000000, 0.0006277100000000, -0.0059456000000000 ] - [ -0.0007739300000000, 0.0006277100000000, -0.0059456000000000 ] - [ 0.0000000000000000, 0.0000468800000000, -0.0012560600000000 ] - [ 0.0000000000000000, -0.0002862600000000, -0.0005786900000000 ] - [ 0.0000000000000000, -0.0163750400000000, -0.0198678300000000 ] - [ 0.0000000000000000, 0.0001840200000000, -0.0010545400000000 ] - [ 0.0008817500000000, -0.0008288800000000, -0.0012225100000000 ] - [ -0.0008817500000000, -0.0008288800000000, -0.0012225100000000 ] - [ -0.0045970000000000, 0.0024607500000000, 0.0052268700000000 ] - [ 0.0045970000000000, 0.0024607500000000, 0.0052268700000000 ] - [ 0.0000000000000000, -0.0010888500000000, 0.0019505800000000 ] - [ 0.0000000000000000, 0.0004753800000000, 0.0013252800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014125300000000, 0.0065643000000000, 0.0002136400000000 ] - [ 0.0016799700000000, -0.0010674000000000, -0.0003462600000000 ] - [ 0.0021687500000000, -0.0023522900000000, -0.0000450600000000 ] - [ 0.0027327500000000, 0.0133109700000000, -0.0014411100000000 ] - [ -0.0007920500000000, 0.0011944500000000, 0.0013812700000000 ] - [ 0.0010168500000000, -0.0006304200000000, 0.0008125900000000 ] - [ 0.0006190100000000, -0.0004041600000000, 0.0001138000000000 ] - [ -0.0002134400000000, 0.0008136200000000, 0.0004120100000000 ] - [ 0.0006697100000000, 0.0031232900000000, 0.0064331900000000 ] - [ 0.0013348900000000, -0.0007241200000000, -0.0014815700000000 ] - [ 0.0007204000000000, -0.0020158000000000, -0.0004471000000000 ] - [ -0.0004135700000000, 0.0008283300000000, -0.0007026700000000 ] - [ 0.0005698900000000, -0.0024827200000000, 0.0038441700000000 ] - [ 0.0006710000000000, 0.0011340600000000, -0.0016699900000000 ] - [ -0.0023927100000000, 0.0011961000000000, -0.0001436200000000 ] - [ 0.0010946800000000, -0.0000951000000000, 0.0002949200000000 ] - [ -0.0070618100000000, 0.0048968300000000, -0.0052690900000000 ] - [ 0.0017365700000000, 0.0000200700000000, 0.0000130500000000 ] - [ 0.0004342400000000, -0.0009891700000000, -0.0004350000000000 ] - [ 0.0011111600000000, 0.0025060700000000, 0.0003519000000000 ] - [ -0.0048204400000000, -0.0014046900000000, 0.0003667000000000 ] - [ 0.0034168300000000, 0.0007413500000000, -0.0009292500000000 ] - [ 0.0000949400000000, -0.0007964100000000, -0.0009068100000000 ] - [ 0.0009389800000000, 0.0014975500000000, 0.0009712600000000 ] - [ 0.0084255800000000, -0.0046840500000000, 0.0065226000000000 ] - [ -0.0005584900000000, 0.0010909200000000, -0.0018044400000000 ] - [ -0.0020425700000000, 0.0010810100000000, 0.0003235700000000 ] - [ 0.0009702500000000, -0.0003659700000000, -0.0002549700000000 ] - [ 0.0018413200000000, 0.0075352800000000, 0.0118096900000000 ] - [ 0.0018427400000000, -0.0006396600000000, -0.0009672900000000 ] - [ 0.0004155000000000, -0.0010031100000000, 0.0001786500000000 ] - [ 0.0000031500000000, 0.0016175200000000, -0.0004251800000000 ] - [ -0.2286793900000000, -0.0570900800000000, -0.0737416300000000 ] - [ 0.0067917800000000, 0.0006224200000000, 0.0000285800000000 ] - [ 0.0005216200000000, -0.0030118100000000, -0.0000265700000000 ] - [ 0.0016624400000000, 0.0040083500000000, -0.0002760800000000 ] - [ 0.0004484700000000, -0.0001721700000000, 0.0009975600000000 ] - [ 0.0004554300000000, -0.0001312300000000, 0.0001800900000000 ] - [ -0.0001340200000000, 0.0001358600000000, 0.0003005500000000 ] - [ -0.0000007200000000, 0.0001489800000000, -0.0000968700000000 ] - [ -0.0013396800000000, -0.0008972600000000, 0.0002931700000000 ] - [ 0.0009513000000000, 0.0004852300000000, -0.0000140600000000 ] - [ -0.0013683400000000, -0.0008783000000000, -0.0001055000000000 ] - [ 0.0010020300000000, 0.0004302800000000, 0.0000039100000000 ] - [ 0.0007495300000000, -0.0174796500000000, 0.0003353900000000 ] - [ 0.0029562500000000, 0.0012969700000000, -0.0000294300000000 ] - [ -0.0004936800000000, -0.0069270800000000, -0.0017911100000000 ] - [ 0.0019525200000000, 0.0018641700000000, 0.0002096400000000 ] - [ -0.0021947100000000, -0.0006285500000000, 0.0009095300000000 ] - [ 0.0013579100000000, 0.0002413100000000, -0.0002891900000000 ] - [ -0.0003066100000000, -0.0007244100000000, 0.0000114200000000 ] - [ 0.0004174500000000, 0.0009923300000000, 0.0001903500000000 ] - [ 0.0327413200000000, -0.0011924100000000, 0.0024626400000000 ] - [ 0.0130294600000000, -0.0008508700000000, -0.0012315200000000 ] - [ -0.0007384900000000, -0.0003156400000000, -0.0002320800000000 ] - [ -0.0007458100000000, 0.0008379700000000, 0.0001556200000000 ] - [ 0.1216247100000000, 0.0516714200000000, 0.0344720100000000 ] - [ -0.0065373700000000, 0.0027459400000000, 0.0020730300000000 ] - [ -0.0000549200000000, 0.0020654400000000, -0.0003009700000000 ] - [ 0.0011601700000000, -0.0057597000000000, 0.0023033700000000 ] - [ 0.0006740400000000, 0.0006272700000000, -0.0035991400000000 ] - [ -0.0004817400000000, -0.0005480700000000, 0.0004218700000000 ] - [ 0.0015621100000000, -0.0003744800000000, -0.0001118900000000 ] - [ -0.0011815700000000, -0.0000233500000000, 0.0002018700000000 ] - [ 0.0017168000000000, 0.0005191200000000, -0.0010053700000000 ] - [ -0.0013260000000000, -0.0002339600000000, 0.0000853800000000 ] - [ 0.0004386400000000, 0.0005292000000000, 0.0004216700000000 ] - [ -0.0007928200000000, -0.0010784500000000, -0.0006869700000000 ] - [ 0.0318310200000000, 0.0067934300000000, -0.0015624100000000 ] - [ -0.0036274600000000, 0.0002080600000000, 0.0000362000000000 ] - [ -0.0022394200000000, 0.0026575900000000, 0.0008394800000000 ] - [ -0.0028465400000000, -0.0030486500000000, -0.0009171700000000 ] - [ -0.0026318500000000, 0.0119312500000000, -0.0050756300000000 ] - [ -0.0052118700000000, -0.0046840900000000, 0.0023501400000000 ] - [ 0.0070337900000000, -0.0003012300000000, -0.0000045800000000 ] - [ -0.0024628500000000, -0.0003804200000000, -0.0002521200000000 ] - [ 0.0017796700000000, 0.0008978500000000, -0.0034808500000000 ] - [ -0.0011217300000000, -0.0001685600000000, 0.0008887400000000 ] - [ 0.0001885300000000, 0.0008546500000000, -0.0001300700000000 ] - [ -0.0002276500000000, -0.0010838700000000, 0.0001753500000000 ] - [ 0.0025619300000000, -0.0005727600000000, 0.0045966200000000 ] - [ -0.0040966200000000, 0.0019047600000000, 0.0007928000000000 ] - [ -0.0010097200000000, 0.0013896300000000, 0.0013189000000000 ] - [ 0.0002229400000000, -0.0041080500000000, -0.0039732400000000 ] - [ 0.0012984200000000, -0.0061909500000000, -0.0015874300000000 ] - [ -0.0004973600000000, 0.0008230000000000, -0.0002020600000000 ] - [ -0.0025129300000000, 0.0009276300000000, -0.0006214700000000 ] - [ -0.0011393100000000, -0.0014558100000000, 0.0007898800000000 ] - [ 0.0024288200000000, 0.0026813900000000, 0.0050466000000000 ] - [ -0.0030306400000000, -0.0011719600000000, -0.0022576800000000 ] - [ 0.0010470200000000, 0.0007845500000000, -0.0011618100000000 ] - [ -0.0005704600000000, -0.0008389300000000, 0.0000668700000000 ] - [ 0.0033252600000000, 0.0014104200000000, 0.0051520200000000 ] - [ -0.0022911900000000, -0.0006793400000000, -0.0008093200000000 ] - [ 0.0004926300000000, 0.0013540100000000, -0.0002772500000000 ] - [ -0.0003358100000000, -0.0008498400000000, 0.0001043100000000 ] - [ 0.0261994200000000, -0.0105418100000000, 0.0162527900000000 ] - [ -0.0072973800000000, -0.0037163500000000, 0.0052117900000000 ] - [ 0.0012488900000000, 0.0035526600000000, 0.0026401300000000 ] - [ -0.0012818400000000, -0.0015981500000000, -0.0001565100000000 ] - [ 0.0036354300000000, 0.0035378300000000, -0.0028825600000000 ] - [ -0.0022349000000000, -0.0003978600000000, 0.0004018000000000 ] - [ 0.0007801000000000, 0.0010490500000000, -0.0004914400000000 ] - [ -0.0008710300000000, -0.0013706000000000, -0.0001136600000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014722400000000, -0.0067005300000000, -0.0001911500000000 ] - [ -0.0016793500000000, 0.0010561900000000, 0.0003636700000000 ] - [ -0.0021526600000000, 0.0023749000000000, 0.0000660700000000 ] - [ -0.0027202700000000, -0.0132205200000000, 0.0014782000000000 ] - [ 0.0007946800000000, -0.0011953900000000, -0.0013634700000000 ] - [ -0.0010173200000000, 0.0006252500000000, -0.0007877900000000 ] - [ -0.0006156600000000, 0.0004048000000000, -0.0000926700000000 ] - [ 0.0001986700000000, -0.0008181900000000, -0.0003789200000000 ] - [ -0.0006972600000000, -0.0031210500000000, -0.0064340100000000 ] - [ -0.0013348800000000, 0.0007220900000000, 0.0014949600000000 ] - [ -0.0007201700000000, 0.0019883800000000, 0.0004466100000000 ] - [ 0.0004172100000000, -0.0008443000000000, 0.0007152500000000 ] - [ -0.0005329300000000, 0.0024979700000000, -0.0038403800000000 ] - [ -0.0006849700000000, -0.0011319700000000, 0.0016655800000000 ] - [ 0.0024068500000000, -0.0012038700000000, 0.0001390700000000 ] - [ -0.0010853100000000, 0.0000815200000000, -0.0002942500000000 ] - [ 0.0069855400000000, -0.0049950900000000, 0.0053773500000000 ] - [ -0.0017458500000000, -0.0000215400000000, -0.0000159400000000 ] - [ -0.0004447300000000, 0.0009774800000000, 0.0004363300000000 ] - [ -0.0011239700000000, -0.0025115700000000, -0.0003615700000000 ] - [ 0.0048219100000000, 0.0014358300000000, -0.0003737200000000 ] - [ -0.0034104800000000, -0.0007411100000000, 0.0009411600000000 ] - [ -0.0000741100000000, 0.0008024200000000, 0.0009058300000000 ] - [ -0.0009363300000000, -0.0014973200000000, -0.0009657300000000 ] - [ -0.0083855900000000, 0.0046799100000000, -0.0064958200000000 ] - [ 0.0005542000000000, -0.0010858600000000, 0.0018228000000000 ] - [ 0.0020267300000000, -0.0010803000000000, -0.0003276700000000 ] - [ -0.0009787600000000, 0.0003730200000000, 0.0002593500000000 ] - [ -0.0018284500000000, -0.0075298900000000, -0.0118720100000000 ] - [ -0.0018428200000000, 0.0006485700000000, 0.0009613800000000 ] - [ -0.0004105400000000, 0.0010150000000000, -0.0001755400000000 ] - [ -0.0000220600000000, -0.0016307600000000, 0.0004198000000000 ] - [ 0.2342208900000000, 0.0634765300000000, 0.0752030000000000 ] - [ -0.0067822000000000, -0.0006259700000000, -0.0000193100000000 ] - [ -0.0004986400000000, 0.0029877400000000, 0.0000400900000000 ] - [ -0.0016598500000000, -0.0040364400000000, 0.0002820000000000 ] - [ -0.0004412300000000, 0.0001877900000000, -0.0009860100000000 ] - [ -0.0004342800000000, 0.0001461800000000, -0.0001655300000000 ] - [ 0.0001486900000000, -0.0001370700000000, -0.0002890500000000 ] - [ 0.0000150300000000, -0.0001442600000000, 0.0001098300000000 ] - [ 0.0013345200000000, 0.0008827300000000, -0.0002817300000000 ] - [ -0.0009501800000000, -0.0005029000000000, 0.0000289500000000 ] - [ 0.0013774400000000, 0.0008603200000000, 0.0001210600000000 ] - [ -0.0010055900000000, -0.0004446900000000, 0.0000080400000000 ] - [ -0.0006263900000000, 0.0174878900000000, -0.0002801600000000 ] - [ -0.0029621500000000, -0.0012725500000000, 0.0000404300000000 ] - [ 0.0004895100000000, 0.0069253600000000, 0.0017913400000000 ] - [ -0.0019637000000000, -0.0018613500000000, -0.0002015600000000 ] - [ 0.0021801400000000, 0.0006465700000000, -0.0008961300000000 ] - [ -0.0013719500000000, -0.0002307700000000, 0.0003027400000000 ] - [ 0.0002956000000000, 0.0007274900000000, -0.0000000700000000 ] - [ -0.0004349800000000, -0.0009897500000000, -0.0001776700000000 ] - [ -0.0333619300000000, 0.0012068700000000, -0.0024610500000000 ] - [ -0.0129232400000000, 0.0008482400000000, 0.0012458500000000 ] - [ 0.0007326600000000, 0.0002997900000000, 0.0002435900000000 ] - [ 0.0007249500000000, -0.0008587800000000, -0.0001445700000000 ] - [ -0.1274381300000000, -0.0562668800000000, -0.0371424100000000 ] - [ 0.0065309000000000, -0.0027394700000000, -0.0020567900000000 ] - [ 0.0000389800000000, -0.0020759800000000, 0.0003003700000000 ] - [ -0.0011507400000000, 0.0057711200000000, -0.0022927900000000 ] - [ -0.0006599900000000, -0.0006362500000000, 0.0035794000000000 ] - [ 0.0004907500000000, 0.0005363800000000, -0.0004345800000000 ] - [ -0.0015552300000000, 0.0003760500000000, 0.0001086200000000 ] - [ 0.0011913000000000, 0.0000190600000000, -0.0002061100000000 ] - [ -0.0017261200000000, -0.0005302500000000, 0.0010078600000000 ] - [ 0.0013152600000000, 0.0002288900000000, -0.0000958000000000 ] - [ -0.0004566200000000, -0.0005303300000000, -0.0004213700000000 ] - [ 0.0007947800000000, 0.0010802200000000, 0.0006847200000000 ] - [ -0.0318161900000000, -0.0076109600000000, 0.0017715600000000 ] - [ 0.0036468400000000, -0.0002273500000000, -0.0000367000000000 ] - [ 0.0022516000000000, -0.0026342500000000, -0.0008432500000000 ] - [ 0.0028808600000000, 0.0030691900000000, 0.0009379500000000 ] - [ 0.0025108700000000, -0.0120579800000000, 0.0050585400000000 ] - [ 0.0052051600000000, 0.0046444400000000, -0.0023452500000000 ] - [ -0.0070714000000000, 0.0003215900000000, 0.0000151400000000 ] - [ 0.0024579900000000, 0.0004028500000000, 0.0002526800000000 ] - [ -0.0017760900000000, -0.0008979300000000, 0.0034811800000000 ] - [ 0.0011157300000000, 0.0001785200000000, -0.0008995800000000 ] - [ -0.0001918500000000, -0.0008365700000000, 0.0001263100000000 ] - [ 0.0002283300000000, 0.0010974500000000, -0.0001823800000000 ] - [ -0.0025777900000000, 0.0005737500000000, -0.0046883400000000 ] - [ 0.0040938300000000, -0.0018881400000000, -0.0008442600000000 ] - [ 0.0010028300000000, -0.0014020000000000, -0.0013719300000000 ] - [ -0.0002082600000000, 0.0041139900000000, 0.0039289600000000 ] - [ -0.0012882300000000, 0.0061722500000000, 0.0015380800000000 ] - [ 0.0004984400000000, -0.0008184600000000, 0.0001515100000000 ] - [ 0.0025057400000000, -0.0009245500000000, 0.0005703800000000 ] - [ 0.0012141000000000, 0.0014771900000000, -0.0008480900000000 ] - [ -0.0023545400000000, -0.0027290900000000, -0.0051346400000000 ] - [ 0.0030340300000000, 0.0011764400000000, 0.0022607900000000 ] - [ -0.0010549100000000, -0.0007626000000000, 0.0011339700000000 ] - [ 0.0005740700000000, 0.0008414000000000, -0.0000807200000000 ] - [ -0.0033854800000000, -0.0014180800000000, -0.0051225800000000 ] - [ 0.0022941800000000, 0.0006712700000000, 0.0007846900000000 ] - [ -0.0004928700000000, -0.0013484000000000, 0.0002581500000000 ] - [ 0.0003390900000000, 0.0008573800000000, -0.0001238200000000 ] - [ -0.0254380800000000, 0.0097925700000000, -0.0152742700000000 ] - [ 0.0073246600000000, 0.0037352100000000, -0.0052317900000000 ] - [ -0.0012462200000000, -0.0035096600000000, -0.0025998800000000 ] - [ 0.0012845600000000, 0.0016068100000000, 0.0001608700000000 ] - [ -0.0036644400000000, -0.0035623200000000, 0.0028844200000000 ] - [ 0.0022438400000000, 0.0003926000000000, -0.0003856700000000 ] - [ -0.0007827700000000, -0.0010459600000000, 0.0005052700000000 ] - [ 0.0008750000000000, 0.0013837700000000, 0.0001247700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0023889600000000, -0.0022102000000000, -0.0032035300000000 ] - [ 0.0005290800000000, -0.0003054600000000, -0.0006741800000000 ] - [ 0.0000633300000000, -0.0000365600000000, -0.0001810900000000 ] - [ 0.0007196100000000, 0.0031740000000000, -0.0032035300000000 ] - [ -0.0009959400000000, 0.0013794400000000, 0.0033798600000000 ] - [ 0.0007238900000000, -0.0004179400000000, 0.0012336900000000 ] - [ 0.0001827700000000, -0.0001055200000000, 0.0002709000000000 ] - [ -0.0016926100000000, 0.0001727900000000, 0.0033798600000000 ] - [ 0.0039804500000000, 0.0042125900000000, 0.0075805900000000 ] - [ -0.0001280600000000, -0.0000676700000000, 0.0003222900000000 ] - [ 0.0005772700000000, -0.0012306100000000, -0.0001054300000000 ] - [ -0.0008354200000000, -0.0010956900000000, 0.0002517200000000 ] - [ 0.0012714000000000, -0.0007340400000000, -0.0010032900000000 ] - [ -0.0025949600000000, 0.0000323400000000, -0.0008471100000000 ] - [ -0.0013254900000000, 0.0022311300000000, -0.0008471100000000 ] - [ 0.0003664600000000, -0.0002115800000000, 0.0000358000000000 ] - [ -0.0051524800000000, -0.0181880200000000, 0.0167628400000000 ] - [ 0.0002581200000000, 0.0000563600000000, -0.0000844100000000 ] - [ -0.0000789700000000, 0.0001996700000000, -0.0002945600000000 ] - [ 0.0014710500000000, 0.0032446100000000, -0.0011376400000000 ] - [ -0.0016579800000000, -0.0055534700000000, 0.0075805900000000 ] - [ 0.0013543700000000, 0.0001153800000000, -0.0001054300000000 ] - [ -0.0000054300000000, 0.0001447300000000, 0.0003222900000000 ] - [ 0.0005311900000000, 0.0012713400000000, 0.0002517200000000 ] - [ 0.0064519200000000, -0.0037250200000000, 0.0063352200000000 ] - [ -0.0015034500000000, -0.0003432300000000, 0.0005383800000000 ] - [ -0.0004544800000000, 0.0014736300000000, 0.0005383800000000 ] - [ -0.0000097900000000, 0.0000056500000000, 0.0000786300000000 ] - [ 0.0131750500000000, 0.0135561900000000, 0.0167628400000000 ] - [ -0.0002124000000000, -0.0000314500000000, -0.0002945600000000 ] - [ 0.0000802500000000, -0.0002517200000000, -0.0000844100000000 ] - [ -0.0020743900000000, -0.0028962700000000, -0.0011376400000000 ] - [ -0.0747475600000000, 0.0431555300000000, -0.1202452400000000 ] - [ 0.0000323200000000, 0.0000494700000000, -0.0002503300000000 ] - [ -0.0000266800000000, -0.0000527200000000, -0.0002503300000000 ] - [ -0.0002720500000000, 0.0001570700000000, -0.0013418400000000 ] - [ 0.0001834800000000, -0.0002273900000000, 0.0023693100000000 ] - [ 0.0009959400000000, -0.0002371800000000, 0.0023705400000000 ] - [ 0.0003009600000000, -0.0001905700000000, 0.0006954200000000 ] - [ -0.0000954900000000, 0.0000592100000000, 0.0003940000000000 ] - [ 0.0002886700000000, -0.0000452100000000, 0.0023693100000000 ] - [ 0.0003155200000000, -0.0001653600000000, 0.0006954200000000 ] - [ 0.0007033700000000, -0.0007439200000000, 0.0023705400000000 ] - [ -0.0000990200000000, 0.0000530900000000, 0.0003940000000000 ] - [ -0.0021368200000000, 0.0015598000000000, -0.0069097100000000 ] - [ 0.0000566800000000, 0.0002107400000000, -0.0005731900000000 ] - [ -0.0005643100000000, -0.0017283800000000, -0.0033972900000000 ] - [ 0.0002026200000000, -0.0001465000000000, -0.0005724600000000 ] - [ -0.0009112900000000, 0.0005261300000000, 0.0043440200000000 ] - [ 0.0002892500000000, 0.0001822200000000, 0.0003562400000000 ] - [ -0.0000131800000000, -0.0003416000000000, 0.0003562400000000 ] - [ -0.0001908400000000, 0.0001101800000000, 0.0007162200000000 ] - [ -0.0024192300000000, 0.0010706400000000, -0.0069097100000000 ] - [ 0.0012146600000000, 0.0013529000000000, -0.0033972900000000 ] - [ -0.0001541700000000, -0.0001544600000000, -0.0005731900000000 ] - [ 0.0002281800000000, -0.0001022300000000, -0.0005724600000000 ] - [ 0.0334468000000000, 0.0174902500000000, 0.0409305500000000 ] - [ -0.0006221800000000, 0.0002567100000000, 0.0008796900000000 ] - [ 0.0001866000000000, 0.0001688700000000, 0.0004251500000000 ] - [ 0.0001295500000000, -0.0006030000000000, 0.0025894400000000 ] - [ 0.0005734900000000, -0.0003311000000000, -0.0033649500000000 ] - [ -0.0001440200000000, -0.0004564900000000, -0.0020803300000000 ] - [ 0.0003233200000000, 0.0003529700000000, -0.0020803300000000 ] - [ -0.0000813000000000, 0.0000469400000000, -0.0003240100000000 ] - [ 0.0005590600000000, -0.0013144900000000, -0.0061665000000000 ] - [ -0.0008121100000000, -0.0002581600000000, -0.0005364000000000 ] - [ -0.0005781700000000, 0.0004794100000000, -0.0005162400000000 ] - [ 0.0004139900000000, -0.0000353600000000, -0.0010683200000000 ] - [ 0.0015764000000000, -0.0377109000000000, 0.0409305500000000 ] - [ -0.0000529500000000, -0.0002460400000000, 0.0004251500000000 ] - [ -0.0005334100000000, 0.0004104700000000, 0.0008796900000000 ] - [ 0.0005869900000000, 0.0001893100000000, 0.0025894400000000 ] - [ -0.0009028200000000, 0.0005212400000000, 0.0014155200000000 ] - [ 0.0001113100000000, -0.0008783700000000, 0.0024547200000000 ] - [ 0.0008163400000000, 0.0003427800000000, 0.0024547200000000 ] - [ -0.0005359900000000, 0.0003094600000000, 0.0004223000000000 ] - [ 0.0014179100000000, 0.0001730800000000, -0.0061665000000000 ] - [ -0.0007042700000000, 0.0002610000000000, -0.0005162400000000 ] - [ -0.0001824800000000, 0.0008323800000000, -0.0005364000000000 ] - [ 0.0002376200000000, -0.0003408500000000, -0.0010683200000000 ] - [ 0.0036195400000000, 0.0034167200000000, 0.0013377300000000 ] - [ -0.0026474000000000, 0.0015284800000000, 0.0016038700000000 ] - [ 0.0001278600000000, -0.0000738200000000, 0.0002699200000000 ] - [ -0.0011492000000000, -0.0048429800000000, 0.0013377300000000 ] - [ 0.0022556200000000, -0.0096063800000000, -0.0024919400000000 ] - [ 0.0001028600000000, -0.0000593900000000, -0.0010042600000000 ] - [ -0.0005568800000000, 0.0003215200000000, -0.0004878700000000 ] - [ 0.0094471800000000, 0.0028497600000000, -0.0024919400000000 ] - [ 0.0052724200000000, -0.0030440300000000, -0.0013621600000000 ] - [ -0.0020020400000000, 0.0003996200000000, 0.0003832900000000 ] - [ -0.0013471000000000, 0.0015340100000000, 0.0003832900000000 ] - [ 0.0004932600000000, -0.0002847800000000, 0.0000052100000000 ] - [ 0.0051134200000000, -0.0029522400000000, -0.0058075300000000 ] - [ -0.0012488100000000, -0.0005183200000000, -0.0000076900000000 ] - [ -0.0001755200000000, 0.0013406600000000, -0.0000076900000000 ] - [ -0.0000022400000000, 0.0000012900000000, 0.0000011400000000 ] - [ 0.0167743500000000, -0.0096846800000000, 0.0205213400000000 ] - [ 0.0003142600000000, -0.0000627000000000, 0.0004646100000000 ] - [ 0.0002114300000000, -0.0002408100000000, 0.0004646100000000 ] - [ -0.0001150200000000, 0.0000664100000000, 0.0006249000000000 ] - [ -0.0034624200000000, 0.0019990300000000, -0.0071626000000000 ] - [ 0.0002162800000000, -0.0005358500000000, -0.0009743900000000 ] - [ 0.0005722000000000, 0.0000806200000000, -0.0009743900000000 ] - [ -0.0008501600000000, 0.0004908400000000, -0.0014575300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0023709600000000, 0.0021716800000000, 0.0032188600000000 ] - [ -0.0005293600000000, 0.0003056300000000, 0.0006942400000000 ] - [ -0.0000502300000000, 0.0000290000000000, 0.0002004800000000 ] - [ -0.0006952500000000, -0.0031391500000000, 0.0032188600000000 ] - [ 0.0009946100000000, -0.0013842500000000, -0.0033620400000000 ] - [ -0.0007189800000000, 0.0004151000000000, -0.0012093500000000 ] - [ -0.0001815900000000, 0.0001048400000000, -0.0002486900000000 ] - [ 0.0016961100000000, -0.0001692300000000, -0.0033620400000000 ] - [ -0.0039339300000000, -0.0041951000000000, -0.0075327100000000 ] - [ 0.0001249500000000, 0.0000548600000000, -0.0003280700000000 ] - [ -0.0005767100000000, 0.0012107000000000, 0.0001007800000000 ] - [ 0.0008314700000000, 0.0010771900000000, -0.0002540600000000 ] - [ -0.0012587700000000, 0.0007267500000000, 0.0010285300000000 ] - [ 0.0026075500000000, -0.0000379500000000, 0.0008584800000000 ] - [ 0.0013366400000000, -0.0022392300000000, 0.0008584800000000 ] - [ -0.0003559900000000, 0.0002055300000000, -0.0000288600000000 ] - [ 0.0051812400000000, 0.0184051400000000, -0.0169293900000000 ] - [ -0.0002638200000000, -0.0000632600000000, 0.0000918600000000 ] - [ 0.0000697400000000, -0.0002102700000000, 0.0003054100000000 ] - [ -0.0014882400000000, -0.0032600900000000, 0.0011488300000000 ] - [ 0.0016661000000000, 0.0055044300000000, -0.0075327100000000 ] - [ -0.0013368500000000, -0.0001059000000000, 0.0001007800000000 ] - [ 0.0000149700000000, -0.0001356400000000, -0.0003280700000000 ] - [ -0.0005171400000000, -0.0012586700000000, -0.0002540600000000 ] - [ -0.0064395900000000, 0.0037179000000000, -0.0062948800000000 ] - [ 0.0014820400000000, 0.0003490700000000, -0.0005436200000000 ] - [ 0.0004387100000000, -0.0014580200000000, -0.0005436200000000 ] - [ 0.0000020100000000, -0.0000011600000000, -0.0000789400000000 ] - [ -0.0133487000000000, -0.0136896500000000, -0.0169293900000000 ] - [ 0.0002169700000000, 0.0000447400000000, 0.0003054100000000 ] - [ -0.0000771200000000, 0.0002601100000000, 0.0000918600000000 ] - [ 0.0020792000000000, 0.0029188900000000, 0.0011488300000000 ] - [ 0.0741432200000000, -0.0428066100000000, 0.1192232500000000 ] - [ -0.0000153400000000, -0.0000550300000000, 0.0002645200000000 ] - [ 0.0000399900000000, 0.0000408000000000, 0.0002645200000000 ] - [ 0.0002860800000000, -0.0001651700000000, 0.0013558000000000 ] - [ -0.0001623600000000, 0.0002333800000000, -0.0023540300000000 ] - [ -0.0009876200000000, 0.0002442200000000, -0.0023525900000000 ] - [ -0.0002888000000000, 0.0001994700000000, -0.0006836400000000 ] - [ 0.0001110700000000, -0.0000555600000000, -0.0003814200000000 ] - [ -0.0002832900000000, 0.0000239200000000, -0.0023540300000000 ] - [ -0.0003171400000000, 0.0001503700000000, -0.0006836400000000 ] - [ -0.0007053100000000, 0.0007331900000000, -0.0023525900000000 ] - [ 0.0001036500000000, -0.0000684100000000, -0.0003814200000000 ] - [ 0.0021714600000000, -0.0016385900000000, 0.0069300700000000 ] - [ -0.0000543200000000, -0.0002002200000000, 0.0005853800000000 ] - [ 0.0005406900000000, 0.0017699200000000, 0.0034006700000000 ] - [ -0.0002033700000000, 0.0001684000000000, 0.0005860600000000 ] - [ 0.0008942900000000, -0.0005163200000000, -0.0043240900000000 ] - [ -0.0003026200000000, -0.0001728700000000, -0.0003445100000000 ] - [ -0.0000016000000000, 0.0003485100000000, -0.0003445100000000 ] - [ 0.0001771000000000, -0.0001022500000000, -0.0007035900000000 ] - [ 0.0025047900000000, -0.0010612500000000, 0.0069300700000000 ] - [ -0.0012624600000000, -0.0013532100000000, 0.0034006700000000 ] - [ 0.0001462400000000, 0.0001471600000000, 0.0005853800000000 ] - [ -0.0002475200000000, 0.0000919200000000, 0.0005860600000000 ] - [ -0.0338029100000000, -0.0177900400000000, -0.0404629400000000 ] - [ 0.0006255400000000, -0.0002811400000000, -0.0008978000000000 ] - [ -0.0001944700000000, -0.0001735400000000, -0.0004342900000000 ] - [ -0.0001208700000000, 0.0005971300000000, -0.0025998800000000 ] - [ -0.0005684700000000, 0.0003282000000000, 0.0033591300000000 ] - [ 0.0001599300000000, 0.0004512500000000, 0.0020821600000000 ] - [ -0.0003108300000000, -0.0003641200000000, 0.0020821600000000 ] - [ 0.0000876700000000, -0.0000506200000000, 0.0003229900000000 ] - [ -0.0005691200000000, 0.0013068300000000, 0.0061469400000000 ] - [ 0.0008017500000000, 0.0002515700000000, 0.0005370700000000 ] - [ 0.0005740500000000, -0.0004859900000000, 0.0005154400000000 ] - [ -0.0004289100000000, 0.0000265900000000, 0.0010644900000000 ] - [ -0.0014948300000000, 0.0381692000000000, -0.0404629400000000 ] - [ 0.0000530600000000, 0.0002551800000000, -0.0004342900000000 ] - [ 0.0005562400000000, -0.0004011600000000, -0.0008978000000000 ] - [ -0.0005775600000000, -0.0001938900000000, -0.0025998800000000 ] - [ 0.0008665300000000, -0.0005002900000000, -0.0014539400000000 ] - [ -0.0001173200000000, 0.0008940600000000, -0.0024656600000000 ] - [ -0.0008329400000000, -0.0003454300000000, -0.0024656600000000 ] - [ 0.0005247900000000, -0.0003029900000000, -0.0004303200000000 ] - [ -0.0014163100000000, -0.0001605400000000, 0.0061469400000000 ] - [ 0.0007079100000000, -0.0002541500000000, 0.0005154400000000 ] - [ 0.0001830000000000, -0.0008201200000000, 0.0005370700000000 ] - [ -0.0002374900000000, 0.0003581500000000, 0.0010644900000000 ] - [ -0.0036020100000000, -0.0034037100000000, -0.0013724600000000 ] - [ 0.0026369000000000, -0.0015224200000000, -0.0016506000000000 ] - [ -0.0001296300000000, 0.0000748400000000, -0.0003089100000000 ] - [ 0.0011466900000000, 0.0048212900000000, -0.0013724600000000 ] - [ -0.0022632300000000, 0.0095935400000000, 0.0024240800000000 ] - [ -0.0001044700000000, 0.0000603200000000, 0.0009487700000000 ] - [ 0.0005500400000000, -0.0003175600000000, 0.0004312300000000 ] - [ -0.0094398700000000, -0.0028367500000000, 0.0024240800000000 ] - [ -0.0051848300000000, 0.0029934600000000, 0.0011707400000000 ] - [ 0.0020003200000000, -0.0004075800000000, -0.0004130700000000 ] - [ 0.0013531300000000, -0.0015285400000000, -0.0004130700000000 ] - [ -0.0004966900000000, 0.0002867600000000, -0.0000235000000000 ] - [ -0.0051326600000000, 0.0029633400000000, 0.0058833200000000 ] - [ 0.0012408700000000, 0.0005173900000000, -0.0000029900000000 ] - [ 0.0001723600000000, -0.0013333200000000, -0.0000029900000000 ] - [ 0.0000047700000000, -0.0000027500000000, -0.0000162900000000 ] - [ -0.0159540500000000, 0.0092110800000000, -0.0200834600000000 ] - [ -0.0003276600000000, 0.0000455700000000, -0.0004225700000000 ] - [ -0.0002033000000000, 0.0002609800000000, -0.0004225700000000 ] - [ 0.0001078300000000, -0.0000622500000000, -0.0006071300000000 ] - [ 0.0034698000000000, -0.0020032900000000, 0.0071689700000000 ] - [ -0.0002227800000000, 0.0005315500000000, 0.0009801000000000 ] - [ -0.0005717300000000, -0.0000728400000000, 0.0009801000000000 ] - [ 0.0008539000000000, -0.0004930000000000, 0.0014681200000000 ]- atom: 57 displacement: [ -0.0049999999982245, 0.0086602540388695, 0.0000000000000000 ] forces: - [ -0.0163397700000000, 0.0157263600000000, 0.0018465400000000 ] - [ 0.0011817100000000, 0.0006171300000000, 0.0003661500000000 ] - [ 0.0037481900000000, -0.0057257200000000, -0.0001369700000000 ] - [ -0.0009259500000000, 0.0002637700000000, -0.0004386100000000 ] - [ -0.0002299100000000, 0.0016155600000000, 0.0003321600000000 ] - [ 0.0006141600000000, 0.0005054500000000, -0.0009060500000000 ] - [ 0.0009693600000000, -0.0012358900000000, 0.0004118700000000 ] - [ -0.0003838000000000, -0.0003592500000000, 0.0001315600000000 ] - [ -0.0001319300000000, 0.0004844700000000, 0.0001208400000000 ] - [ 0.0021340600000000, -0.0017550100000000, -0.0048899900000000 ] - [ 0.0003370500000000, -0.0002174500000000, -0.0004697400000000 ] - [ -0.0004086500000000, -0.0032841300000000, 0.0078932600000000 ] - [ 0.0020261800000000, -0.0068586300000000, 0.0101608800000000 ] - [ -0.0001471700000000, -0.0004064400000000, 0.0001370900000000 ] - [ 0.0025795600000000, -0.0020932500000000, -0.0073597500000000 ] - [ -0.0003680700000000, 0.0003464000000000, -0.0002068200000000 ] - [ -0.0020476200000000, 0.0007369700000000, 0.0019348200000000 ] - [ 0.0021961900000000, -0.0009898900000000, 0.0007512000000000 ] - [ 0.0018028400000000, -0.0002408600000000, -0.0010106300000000 ] - [ -0.0043967800000000, -0.0012617400000000, -0.0053281800000000 ] - [ 0.0022450200000000, 0.0030047500000000, 0.0057733000000000 ] - [ 0.0032068000000000, 0.0024964300000000, -0.0029175800000000 ] - [ 0.0000604000000000, -0.0016172500000000, -0.0012065000000000 ] - [ -0.0006371500000000, -0.0010225400000000, 0.0002713200000000 ] - [ 0.0009047000000000, 0.0005806900000000, -0.0003227400000000 ] - [ -0.0048512900000000, 0.0058149400000000, 0.0017205200000000 ] - [ -0.0011451400000000, -0.0004481300000000, -0.0006332300000000 ] - [ 0.0017983100000000, -0.0022739500000000, -0.0002389700000000 ] - [ -0.0148863600000000, 0.0309722300000000, 0.0195101200000000 ] - [ 0.0010030600000000, 0.0010047100000000, 0.0005375700000000 ] - [ 0.0019647100000000, -0.0039340600000000, -0.0006251400000000 ] - [ -0.0013511800000000, -0.0014372500000000, -0.0007121500000000 ] - [ -0.0159561000000000, 0.0275041700000000, -0.0016182800000000 ] - [ 0.0056436300000000, 0.0006564800000000, 0.0005507200000000 ] - [ 0.0018243400000000, -0.0031467900000000, 0.0000597000000000 ] - [ -0.0055741900000000, -0.0065370100000000, -0.0005785100000000 ] - [ 0.0007189000000000, 0.0003800600000000, 0.0001363500000000 ] - [ -0.0016657100000000, 0.0024886700000000, -0.0008513600000000 ] - [ -0.0008223700000000, -0.0005118300000000, -0.0006180000000000 ] - [ 0.0010700600000000, -0.0021452900000000, 0.0001967600000000 ] - [ 0.0015931900000000, 0.0003448800000000, 0.0001611200000000 ] - [ -0.0013343400000000, 0.0010222400000000, -0.0003108700000000 ] - [ -0.0008826800000000, 0.0002582800000000, -0.0005661600000000 ] - [ 0.0006137600000000, -0.0010237500000000, 0.0000916900000000 ] - [ -0.0091243100000000, -0.0082344400000000, -0.0008836000000000 ] - [ 0.0015701200000000, -0.0019281600000000, -0.0005255900000000 ] - [ 0.0089767300000000, -0.0008070400000000, 0.0001208800000000 ] - [ -0.0056150700000000, 0.0049150300000000, 0.0008302500000000 ] - [ -0.0001151300000000, 0.0019298600000000, 0.0005651500000000 ] - [ 0.0004009400000000, 0.0007571100000000, -0.0005693800000000 ] - [ 0.0006271200000000, -0.0011510100000000, -0.0007979200000000 ] - [ -0.0008391000000000, -0.0013939100000000, 0.0004302500000000 ] - [ -0.1125825800000000, 0.0903835500000000, 0.0335257100000000 ] - [ 0.0008891600000000, 0.0008259900000000, -0.0000729700000000 ] - [ 0.0044243000000000, -0.0072710900000000, -0.0004601000000000 ] - [ -0.0017839200000000, -0.0008650800000000, 0.0002506900000000 ] - [ 0.1804841400000000, -0.2227449300000000, -0.0644249600000000 ] - [ -0.0027556500000000, -0.0027708600000000, -0.0012013400000000 ] - [ -0.0025098100000000, 0.0053482000000000, 0.0003693100000000 ] - [ 0.0042720600000000, 0.0014461800000000, 0.0006995400000000 ] - [ -0.0015467900000000, -0.0005080300000000, 0.0004603700000000 ] - [ 0.0015514300000000, -0.0009200000000000, 0.0008236200000000 ] - [ 0.0005896100000000, 0.0007186300000000, 0.0005449800000000 ] - [ -0.0013024300000000, 0.0024888500000000, 0.0004417700000000 ] - [ -0.0007851300000000, -0.0013345600000000, -0.0022346800000000 ] - [ 0.0007691600000000, -0.0011194400000000, 0.0016876000000000 ] - [ 0.0007675300000000, 0.0013399000000000, 0.0006096200000000 ] - [ -0.0000636300000000, 0.0015374900000000, -0.0000956900000000 ] - [ 0.0157050700000000, 0.0083540000000000, 0.0011915500000000 ] - [ -0.0043200900000000, 0.0025966100000000, -0.0005649600000000 ] - [ -0.0043050400000000, 0.0025443700000000, 0.0011790100000000 ] - [ 0.0268944300000000, 0.0117891300000000, 0.0095605900000000 ] - [ -0.0152579000000000, 0.0430907500000000, -0.0053595000000000 ] - [ -0.0000519300000000, 0.0008998100000000, -0.0000421800000000 ] - [ -0.0236237800000000, 0.0250090800000000, 0.0067984900000000 ] - [ -0.0000870900000000, 0.0008728100000000, -0.0003232100000000 ] - [ -0.0004103500000000, -0.0002516000000000, 0.0000564800000000 ] - [ 0.0013222700000000, -0.0012522400000000, 0.0027830000000000 ] - [ 0.0001245200000000, -0.0005551700000000, 0.0006035600000000 ] - [ 0.0002298900000000, 0.0004459500000000, -0.0022266700000000 ] - [ 0.0027193400000000, -0.0032610300000000, -0.0301509800000000 ] - [ -0.0019189200000000, -0.0005657500000000, -0.0015673900000000 ] - [ -0.0022377800000000, 0.0037822200000000, 0.0023861200000000 ] - [ 0.0013290000000000, -0.0000327500000000, 0.0000108800000000 ] - [ 0.0002945800000000, 0.0045586000000000, 0.0171535900000000 ] - [ -0.0006235300000000, -0.0015297400000000, 0.0005585100000000 ] - [ -0.0046608800000000, 0.0036504000000000, -0.0015710100000000 ] - [ 0.0008319000000000, 0.0019016600000000, -0.0005748800000000 ] - [ -0.0054847300000000, -0.0030898000000000, 0.0028953400000000 ] - [ -0.0039692800000000, -0.0052678400000000, -0.0072861300000000 ] - [ 0.0005840400000000, 0.0022058200000000, -0.0007964500000000 ] - [ -0.0003578700000000, 0.0026999700000000, 0.0005606600000000 ] - [ 0.0041877000000000, 0.0004056900000000, 0.0079646500000000 ] - [ -0.0012729700000000, 0.0004837300000000, 0.0004970200000000 ] - [ -0.0017799700000000, 0.0013455200000000, -0.0010059800000000 ] - [ 0.0018168100000000, -0.0001774100000000, -0.0006335500000000 ] - [ -0.0058040900000000, -0.0058673500000000, -0.0020497100000000 ] - [ -0.0127205600000000, -0.0128098800000000, 0.0127749000000000 ] - [ 0.0002149800000000, 0.0040053500000000, 0.0015283000000000 ] - [ -0.0009216100000000, 0.0061043300000000, -0.0014477600000000 ] - [ 0.0032008500000000, -0.0041906000000000, -0.0064989100000000 ] - [ -0.0013896000000000, 0.0000827000000000, -0.0007082600000000 ] - [ -0.0030289600000000, 0.0024976200000000, 0.0014960300000000 ] - [ 0.0027228000000000, 0.0005842500000000, 0.0015660600000000 ]- atom: 57 displacement: [ 0.0049999999982245, -0.0086602540388695, 0.0000000000000000 ] forces: - [ 0.0164121100000000, -0.0181011800000000, -0.0008671600000000 ] - [ -0.0011908400000000, -0.0006215500000000, -0.0003451800000000 ] - [ -0.0037620800000000, 0.0057909800000000, 0.0001482100000000 ] - [ 0.0009334300000000, -0.0002302100000000, 0.0004597300000000 ] - [ 0.0002379400000000, -0.0016485400000000, -0.0003355600000000 ] - [ -0.0006159800000000, -0.0005101700000000, 0.0009254200000000 ] - [ -0.0009639800000000, 0.0012369200000000, -0.0003831200000000 ] - [ 0.0003841000000000, 0.0003612600000000, -0.0001125000000000 ] - [ 0.0001407400000000, -0.0004952100000000, -0.0001080400000000 ] - [ -0.0021376900000000, 0.0017455600000000, 0.0048995400000000 ] - [ -0.0003389500000000, 0.0001969900000000, 0.0004638600000000 ] - [ 0.0004101900000000, 0.0032538600000000, -0.0078533700000000 ] - [ -0.0019818300000000, 0.0068242200000000, -0.0100998600000000 ] - [ 0.0001599100000000, 0.0004013200000000, -0.0001368400000000 ] - [ -0.0025562400000000, 0.0020995400000000, 0.0074065600000000 ] - [ 0.0003734800000000, -0.0003528600000000, 0.0002118300000000 ] - [ 0.0020267600000000, -0.0007061000000000, -0.0019448200000000 ] - [ -0.0021916000000000, 0.0009867600000000, -0.0007549800000000 ] - [ -0.0018261300000000, 0.0002308100000000, 0.0010221100000000 ] - [ 0.0043899100000000, 0.0012173200000000, 0.0053409000000000 ] - [ -0.0022302500000000, -0.0030084000000000, -0.0057779800000000 ] - [ -0.0031949600000000, -0.0024852000000000, 0.0029128500000000 ] - [ -0.0000438200000000, 0.0016278700000000, 0.0012051100000000 ] - [ 0.0006476300000000, 0.0010299800000000, -0.0002656200000000 ] - [ -0.0009129800000000, -0.0005811000000000, 0.0003236600000000 ] - [ 0.0048403700000000, -0.0058011200000000, -0.0017327100000000 ] - [ 0.0011247600000000, 0.0004582200000000, 0.0006304500000000 ] - [ -0.0018052300000000, 0.0022809000000000, 0.0002464300000000 ] - [ 0.0147484600000000, -0.0305928700000000, -0.0186588500000000 ] - [ -0.0010027500000000, -0.0009984400000000, -0.0005359700000000 ] - [ -0.0019523400000000, 0.0039412200000000, 0.0006216400000000 ] - [ 0.0013492000000000, 0.0014529200000000, 0.0007123600000000 ] - [ 0.0151316400000000, -0.0280400800000000, 0.0014535300000000 ] - [ -0.0056411100000000, -0.0006732800000000, -0.0005396400000000 ] - [ -0.0018088100000000, 0.0031546800000000, -0.0000468000000000 ] - [ 0.0055674100000000, 0.0065089100000000, 0.0005860200000000 ] - [ -0.0007002100000000, -0.0003775300000000, -0.0001240500000000 ] - [ 0.0016687100000000, -0.0024729000000000, 0.0008538000000000 ] - [ 0.0008324600000000, 0.0005208700000000, 0.0006298300000000 ] - [ -0.0010466500000000, 0.0021523500000000, -0.0001712200000000 ] - [ -0.0015877600000000, -0.0003683800000000, -0.0001431500000000 ] - [ 0.0013294000000000, -0.0010380800000000, 0.0003229000000000 ] - [ 0.0008779900000000, -0.0002653100000000, 0.0005754600000000 ] - [ -0.0006090000000000, 0.0010088000000000, -0.0000776700000000 ] - [ 0.0090794400000000, 0.0082150300000000, 0.0008859200000000 ] - [ -0.0015688500000000, 0.0019421700000000, 0.0005347000000000 ] - [ -0.0090332100000000, 0.0008242600000000, -0.0001079000000000 ] - [ 0.0056195000000000, -0.0048851100000000, -0.0008193900000000 ] - [ 0.0001073100000000, -0.0019164300000000, -0.0005634000000000 ] - [ -0.0004176500000000, -0.0007496400000000, 0.0005825400000000 ] - [ -0.0006475900000000, 0.0011634700000000, 0.0008155300000000 ] - [ 0.0008227600000000, 0.0013975900000000, -0.0004130200000000 ] - [ 0.1054348300000000, -0.0866121400000000, -0.0307081400000000 ] - [ -0.0008943400000000, -0.0008435300000000, 0.0000845300000000 ] - [ -0.0044066600000000, 0.0072521500000000, 0.0004538000000000 ] - [ 0.0017556400000000, 0.0008552400000000, -0.0002366900000000 ] - [ -0.1722392800000000, 0.2215270500000000, 0.0599968300000000 ] - [ 0.0027575400000000, 0.0027723600000000, 0.0012007800000000 ] - [ 0.0024890000000000, -0.0053763200000000, -0.0003549600000000 ] - [ -0.0042577000000000, -0.0014672600000000, -0.0006986400000000 ] - [ 0.0015539900000000, 0.0005080000000000, -0.0004598600000000 ] - [ -0.0015321000000000, 0.0009103500000000, -0.0008124300000000 ] - [ -0.0005765100000000, -0.0007288000000000, -0.0005439100000000 ] - [ 0.0013067200000000, -0.0024981800000000, -0.0004470200000000 ] - [ 0.0007615800000000, 0.0013329700000000, 0.0022393100000000 ] - [ -0.0007723000000000, 0.0011168900000000, -0.0016848800000000 ] - [ -0.0007738700000000, -0.0013507800000000, -0.0006118200000000 ] - [ 0.0000506700000000, -0.0015413000000000, 0.0000910700000000 ] - [ -0.0155384800000000, -0.0084085200000000, -0.0012302700000000 ] - [ 0.0043432700000000, -0.0025994700000000, 0.0005748700000000 ] - [ 0.0043585400000000, -0.0025495700000000, -0.0012036800000000 ] - [ -0.0268987800000000, -0.0118044400000000, -0.0095610300000000 ] - [ 0.0148830100000000, -0.0427418200000000, 0.0054355500000000 ] - [ 0.0000276700000000, -0.0008950900000000, 0.0000422800000000 ] - [ 0.0237068700000000, -0.0253194100000000, -0.0067358500000000 ] - [ 0.0000813700000000, -0.0008709800000000, 0.0003192300000000 ] - [ 0.0004034600000000, 0.0002623800000000, -0.0000662600000000 ] - [ -0.0013195900000000, 0.0012569100000000, -0.0027922000000000 ] - [ -0.0001205900000000, 0.0005670800000000, -0.0006024400000000 ] - [ -0.0002391600000000, -0.0004205800000000, 0.0022116600000000 ] - [ -0.0027208400000000, 0.0032336500000000, 0.0300943300000000 ] - [ 0.0019191200000000, 0.0005715100000000, 0.0015160700000000 ] - [ 0.0022360700000000, -0.0037948600000000, -0.0024501500000000 ] - [ -0.0013243800000000, 0.0000196500000000, -0.0000726200000000 ] - [ -0.0004116400000000, -0.0044853000000000, -0.0173143100000000 ] - [ 0.0006308400000000, 0.0015400800000000, -0.0006119100000000 ] - [ 0.0046188000000000, -0.0036386200000000, 0.0014995100000000 ] - [ -0.0008389000000000, -0.0019006700000000, 0.0005220500000000 ] - [ 0.0054795900000000, 0.0031319100000000, -0.0029314100000000 ] - [ 0.0039756900000000, 0.0052372700000000, 0.0072604300000000 ] - [ -0.0005742100000000, -0.0021992000000000, 0.0007685000000000 ] - [ 0.0003457300000000, -0.0027068000000000, -0.0005724700000000 ] - [ -0.0041650400000000, -0.0004294500000000, -0.0079661900000000 ] - [ 0.0012714000000000, -0.0004822300000000, -0.0005142500000000 ] - [ 0.0017714800000000, -0.0013458500000000, 0.0009946200000000 ] - [ -0.0018077700000000, 0.0001775100000000, 0.0006149700000000 ] - [ 0.0057841600000000, 0.0059350500000000, 0.0020723500000000 ] - [ 0.0127471900000000, 0.0128044600000000, -0.0127758200000000 ] - [ -0.0002077500000000, -0.0039808700000000, -0.0014887600000000 ] - [ 0.0009156700000000, -0.0060792200000000, 0.0014544600000000 ] - [ -0.0031581800000000, 0.0041271800000000, 0.0064921800000000 ] - [ 0.0013864300000000, -0.0000832700000000, 0.0007203300000000 ] - [ 0.0030492500000000, -0.0025047100000000, -0.0015112800000000 ] - [ -0.0027146500000000, -0.0005854900000000, -0.0015525900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0047518800000000, 0.0345688200000000 ] - [ 0.0000000000000000, 0.0002863100000000, 0.0004777400000000 ] - [ 0.0008174400000000, -0.0018591300000000, 0.0002409100000000 ] - [ -0.0008174400000000, -0.0018591300000000, 0.0002409100000000 ] - [ 0.0000000000000000, -0.0046414100000000, -0.0089860700000000 ] - [ 0.0000000000000000, 0.0000305700000000, -0.0004239500000000 ] - [ -0.0003005300000000, 0.0002490000000000, -0.0003012000000000 ] - [ 0.0003005300000000, 0.0002490000000000, -0.0003012000000000 ] - [ 0.0001389600000000, -0.0002450900000000, -0.0022411300000000 ] - [ -0.0001389600000000, -0.0002450900000000, -0.0022411300000000 ] - [ 0.0000000000000000, 0.0001140100000000, -0.0007086000000000 ] - [ 0.0000000000000000, 0.0009353700000000, -0.0026802900000000 ] - [ -0.0032575900000000, 0.0007636500000000, 0.0070024200000000 ] - [ 0.0004954900000000, -0.0000792500000000, 0.0009378300000000 ] - [ 0.0060570200000000, -0.0126885400000000, 0.0056310800000000 ] - [ -0.0003841500000000, -0.0000859900000000, 0.0009715100000000 ] - [ 0.0032575900000000, 0.0007636500000000, 0.0070024200000000 ] - [ -0.0004954900000000, -0.0000792500000000, 0.0009378300000000 ] - [ 0.0003841500000000, -0.0000859900000000, 0.0009715100000000 ] - [ -0.0060570200000000, -0.0126885400000000, 0.0056310800000000 ] - [ -0.0017650000000000, 0.0009096600000000, -0.0077882500000000 ] - [ 0.0006186700000000, 0.0004627000000000, -0.0012831500000000 ] - [ -0.0001631100000000, -0.0002290500000000, -0.0012988400000000 ] - [ -0.0000672500000000, -0.0001656900000000, -0.0008163400000000 ] - [ -0.0006186700000000, 0.0004627000000000, -0.0012831500000000 ] - [ 0.0017650000000000, 0.0009096600000000, -0.0077882500000000 ] - [ 0.0001631100000000, -0.0002290500000000, -0.0012988400000000 ] - [ 0.0000672500000000, -0.0001656900000000, -0.0008163400000000 ] - [ 0.0000000000000000, 0.0274500000000000, 0.1696227600000000 ] - [ 0.0000000000000000, 0.0001514000000000, 0.0009869900000000 ] - [ -0.0000884600000000, -0.0000289100000000, 0.0009361500000000 ] - [ 0.0000884600000000, -0.0000289100000000, 0.0009361500000000 ] - [ 0.0359430100000000, 0.0226426900000000, 0.0404917900000000 ] - [ 0.0020640300000000, 0.0002136400000000, 0.0008944400000000 ] - [ -0.0002919400000000, -0.0002190000000000, 0.0004341100000000 ] - [ 0.0022964200000000, 0.0023854900000000, 0.0025925800000000 ] - [ 0.0008982600000000, -0.0000270100000000, -0.0005091600000000 ] - [ -0.0034722800000000, 0.0008539200000000, -0.0061490600000000 ] - [ -0.0001210900000000, 0.0001821700000000, -0.0005283900000000 ] - [ 0.0001887900000000, -0.0008934800000000, -0.0010560100000000 ] - [ 0.0005326300000000, -0.0001901300000000, -0.0020795900000000 ] - [ -0.0005326300000000, -0.0001901300000000, -0.0020795900000000 ] - [ 0.0000000000000000, 0.0041247600000000, -0.0033473300000000 ] - [ 0.0000000000000000, -0.0002431300000000, -0.0003163800000000 ] - [ 0.0000000000000000, -0.0058243100000000, 0.0014401500000000 ] - [ 0.0000000000000000, -0.0002841600000000, 0.0004300000000000 ] - [ -0.0023464600000000, 0.0013538200000000, 0.0024626700000000 ] - [ 0.0023464600000000, 0.0013538200000000, 0.0024626700000000 ] - [ 0.0034722800000000, 0.0008539200000000, -0.0061490600000000 ] - [ -0.0008982600000000, -0.0000270100000000, -0.0005091600000000 ] - [ 0.0001210900000000, 0.0001821700000000, -0.0005283900000000 ] - [ -0.0001887900000000, -0.0008934800000000, -0.0010560100000000 ] - [ -0.0359430100000000, 0.0226426900000000, 0.0404917900000000 ] - [ -0.0020640300000000, 0.0002136400000000, 0.0008944400000000 ] - [ -0.0022964200000000, 0.0023854900000000, 0.0025925800000000 ] - [ 0.0002919400000000, -0.0002190000000000, 0.0004341100000000 ] - [ 0.0000000000000000, -0.0707368900000000, -0.3264507600000000 ] - [ 0.0000000000000000, -0.0013885200000000, -0.0022989200000000 ] - [ 0.0003349400000000, 0.0006021400000000, -0.0023273400000000 ] - [ -0.0003349400000000, 0.0006021400000000, -0.0023273400000000 ] - [ -0.0005999600000000, 0.0002753600000000, 0.0011810900000000 ] - [ 0.0022517800000000, 0.0022337600000000, 0.0087264600000000 ] - [ -0.0016752000000000, -0.0004438300000000, 0.0011811800000000 ] - [ 0.0000974900000000, 0.0005649600000000, 0.0009245800000000 ] - [ -0.0022517800000000, 0.0022337600000000, 0.0087264600000000 ] - [ 0.0005999600000000, 0.0002753600000000, 0.0011810900000000 ] - [ 0.0016752000000000, -0.0004438300000000, 0.0011811800000000 ] - [ -0.0000974900000000, 0.0005649600000000, 0.0009245800000000 ] - [ -0.0012281700000000, 0.0069016600000000, -0.0073985600000000 ] - [ -0.0011774600000000, 0.0010586400000000, -0.0015616100000000 ] - [ 0.0005708800000000, -0.0002762200000000, -0.0015614000000000 ] - [ -0.0095221900000000, -0.0022446400000000, -0.0155489000000000 ] - [ 0.0012281700000000, 0.0069016600000000, -0.0073985600000000 ] - [ 0.0011774600000000, 0.0010586400000000, -0.0015616100000000 ] - [ 0.0095221900000000, -0.0022446400000000, -0.0155489000000000 ] - [ -0.0005708800000000, -0.0002762200000000, -0.0015614000000000 ] - [ -0.0027213400000000, -0.0016349300000000, 0.0018378500000000 ] - [ 0.0027213400000000, -0.0016349300000000, 0.0018378500000000 ] - [ 0.0000000000000000, -0.0006887500000000, 0.0008228800000000 ] - [ 0.0000000000000000, 0.0025765900000000, 0.0028153700000000 ] - [ 0.0000000000000000, -0.0136575900000000, 0.0172551000000000 ] - [ 0.0000000000000000, -0.0003942600000000, 0.0000247000000000 ] - [ -0.0003333600000000, 0.0002191500000000, 0.0011311000000000 ] - [ 0.0003333600000000, 0.0002191500000000, 0.0011311000000000 ] - [ 0.0000000000000000, 0.0375151500000000, 0.0203424900000000 ] - [ 0.0000000000000000, 0.0001237400000000, 0.0002616100000000 ] - [ 0.0006617100000000, -0.0001761500000000, 0.0006090500000000 ] - [ -0.0006617100000000, -0.0001761500000000, 0.0006090500000000 ] - [ -0.0113181100000000, -0.0016703300000000, -0.0018723000000000 ] - [ 0.0113181100000000, -0.0016703300000000, -0.0018723000000000 ] - [ 0.0000000000000000, -0.0000129600000000, -0.0010033300000000 ] - [ 0.0000000000000000, 0.0017135700000000, -0.0008654700000000 ] - [ 0.0000000000000000, 0.0061408300000000, 0.0112165000000000 ] - [ 0.0000000000000000, 0.0001703700000000, 0.0007200600000000 ] - [ 0.0004410100000000, -0.0006227400000000, 0.0008094800000000 ] - [ -0.0004410100000000, -0.0006227400000000, 0.0008094800000000 ] - [ 0.0101975000000000, -0.0012041300000000, 0.0059626200000000 ] - [ -0.0101975000000000, -0.0012041300000000, 0.0059626200000000 ] - [ 0.0000000000000000, 0.0011242200000000, 0.0015724100000000 ] - [ 0.0000000000000000, -0.0014494200000000, 0.0011935400000000 ] - [ 0.0000000000000000, -0.0241043500000000, 0.0189565800000000 ] - [ 0.0000000000000000, -0.0002094400000000, -0.0002820500000000 ] - [ -0.0027352100000000, 0.0013250400000000, 0.0016900500000000 ] - [ 0.0027352100000000, 0.0013250400000000, 0.0016900500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0053008800000000, -0.0343315300000000 ] - [ 0.0000000000000000, -0.0002886600000000, -0.0004605300000000 ] - [ -0.0008347700000000, 0.0019017300000000, -0.0002238800000000 ] - [ 0.0008347700000000, 0.0019017300000000, -0.0002238800000000 ] - [ 0.0000000000000000, 0.0045694500000000, 0.0089242700000000 ] - [ 0.0000000000000000, -0.0000311800000000, 0.0004462400000000 ] - [ 0.0003054500000000, -0.0002522700000000, 0.0003245300000000 ] - [ -0.0003054500000000, -0.0002522700000000, 0.0003245300000000 ] - [ -0.0001456200000000, 0.0002274500000000, 0.0022519100000000 ] - [ 0.0001456200000000, 0.0002274500000000, 0.0022519100000000 ] - [ 0.0000000000000000, -0.0001257600000000, 0.0007174000000000 ] - [ 0.0000000000000000, -0.0009561200000000, 0.0027173800000000 ] - [ 0.0032971300000000, -0.0007970900000000, -0.0070155100000000 ] - [ -0.0004907100000000, 0.0000735300000000, -0.0009444600000000 ] - [ -0.0060960600000000, 0.0127835500000000, -0.0056386200000000 ] - [ 0.0003971700000000, 0.0000792400000000, -0.0009782600000000 ] - [ -0.0032971300000000, -0.0007970900000000, -0.0070155100000000 ] - [ 0.0004907100000000, 0.0000735300000000, -0.0009444600000000 ] - [ -0.0003971700000000, 0.0000792400000000, -0.0009782600000000 ] - [ 0.0060960600000000, 0.0127835500000000, -0.0056386200000000 ] - [ 0.0017591600000000, -0.0008902900000000, 0.0077608200000000 ] - [ -0.0006101000000000, -0.0004590700000000, 0.0012967400000000 ] - [ 0.0001758000000000, 0.0002340700000000, 0.0013124900000000 ] - [ 0.0000759700000000, 0.0001692200000000, 0.0008272700000000 ] - [ 0.0006101000000000, -0.0004590700000000, 0.0012967400000000 ] - [ -0.0017591600000000, -0.0008902900000000, 0.0077608200000000 ] - [ -0.0001758000000000, 0.0002340700000000, 0.0013124900000000 ] - [ -0.0000759700000000, 0.0001692200000000, 0.0008272700000000 ] - [ 0.0000000000000000, -0.0294121500000000, -0.1820805000000000 ] - [ 0.0000000000000000, -0.0001410000000000, -0.0009907300000000 ] - [ 0.0000953900000000, 0.0000369500000000, -0.0009449200000000 ] - [ -0.0000953900000000, 0.0000369500000000, -0.0009449200000000 ] - [ -0.0356220800000000, -0.0225240500000000, -0.0409010200000000 ] - [ -0.0020655700000000, -0.0002281100000000, -0.0008831300000000 ] - [ 0.0003096200000000, 0.0002122800000000, -0.0004260100000000 ] - [ -0.0022999500000000, -0.0024098300000000, -0.0025970200000000 ] - [ -0.0008897600000000, 0.0000320000000000, 0.0005221800000000 ] - [ 0.0034907100000000, -0.0008413400000000, 0.0061642400000000 ] - [ 0.0001355100000000, -0.0001752700000000, 0.0005447200000000 ] - [ -0.0001687400000000, 0.0008970100000000, 0.0010765000000000 ] - [ -0.0005443800000000, 0.0001767500000000, 0.0020829100000000 ] - [ 0.0005443800000000, 0.0001767500000000, 0.0020829100000000 ] - [ 0.0000000000000000, -0.0041642200000000, 0.0033765200000000 ] - [ 0.0000000000000000, 0.0002279400000000, 0.0003301400000000 ] - [ 0.0000000000000000, 0.0058777600000000, -0.0014292200000000 ] - [ 0.0000000000000000, 0.0002987300000000, -0.0004224400000000 ] - [ 0.0023686600000000, -0.0013457200000000, -0.0024578200000000 ] - [ -0.0023686600000000, -0.0013457200000000, -0.0024578200000000 ] - [ -0.0034907100000000, -0.0008413400000000, 0.0061642400000000 ] - [ 0.0008897600000000, 0.0000320000000000, 0.0005221800000000 ] - [ -0.0001355100000000, -0.0001752700000000, 0.0005447200000000 ] - [ 0.0001687400000000, 0.0008970100000000, 0.0010765000000000 ] - [ 0.0356220800000000, -0.0225240500000000, -0.0409010200000000 ] - [ 0.0020655700000000, -0.0002281100000000, -0.0008831300000000 ] - [ 0.0022999500000000, -0.0024098300000000, -0.0025970200000000 ] - [ -0.0003096200000000, 0.0002122800000000, -0.0004260100000000 ] - [ 0.0000000000000000, 0.0729361900000000, 0.3397251900000000 ] - [ 0.0000000000000000, 0.0013855800000000, 0.0023100800000000 ] - [ -0.0003391000000000, -0.0006229500000000, 0.0023484200000000 ] - [ 0.0003391000000000, -0.0006229500000000, 0.0023484200000000 ] - [ 0.0006210200000000, -0.0002767800000000, -0.0011938500000000 ] - [ -0.0022229600000000, -0.0022382800000000, -0.0086714300000000 ] - [ 0.0016968400000000, 0.0004410300000000, -0.0011938000000000 ] - [ -0.0000898700000000, -0.0005689000000000, -0.0009318900000000 ] - [ 0.0022229600000000, -0.0022382800000000, -0.0086714300000000 ] - [ -0.0006210200000000, -0.0002767800000000, -0.0011938500000000 ] - [ -0.0016968400000000, 0.0004410300000000, -0.0011938000000000 ] - [ 0.0000898700000000, -0.0005689000000000, -0.0009318900000000 ] - [ 0.0011935500000000, -0.0069620400000000, 0.0074419000000000 ] - [ 0.0012047300000000, -0.0010588800000000, 0.0015730800000000 ] - [ -0.0005692500000000, 0.0002843400000000, 0.0015732800000000 ] - [ 0.0095990700000000, 0.0023432000000000, 0.0156404900000000 ] - [ -0.0011935500000000, -0.0069620400000000, 0.0074419000000000 ] - [ -0.0012047300000000, -0.0010588800000000, 0.0015730800000000 ] - [ -0.0095990700000000, 0.0023432000000000, 0.0156404900000000 ] - [ 0.0005692500000000, 0.0002843400000000, 0.0015732800000000 ] - [ 0.0027313500000000, 0.0016542100000000, -0.0018471500000000 ] - [ -0.0027313500000000, 0.0016542100000000, -0.0018471500000000 ] - [ 0.0000000000000000, 0.0007034600000000, -0.0008326500000000 ] - [ 0.0000000000000000, -0.0025493500000000, -0.0028319500000000 ] - [ 0.0000000000000000, 0.0134601500000000, -0.0172865900000000 ] - [ 0.0000000000000000, 0.0003932500000000, -0.0000800300000000 ] - [ 0.0003331100000000, -0.0002154100000000, -0.0012031600000000 ] - [ -0.0003331100000000, -0.0002154100000000, -0.0012031600000000 ] - [ 0.0000000000000000, -0.0376290100000000, -0.0207007300000000 ] - [ 0.0000000000000000, -0.0001227700000000, -0.0003108700000000 ] - [ -0.0006894800000000, 0.0001803400000000, -0.0006664700000000 ] - [ 0.0006894800000000, 0.0001803400000000, -0.0006664700000000 ] - [ 0.0113783900000000, 0.0016670100000000, 0.0018761800000000 ] - [ -0.0113783900000000, 0.0016670100000000, 0.0018761800000000 ] - [ 0.0000000000000000, 0.0000185600000000, 0.0009959500000000 ] - [ 0.0000000000000000, -0.0017237300000000, 0.0008557700000000 ] - [ 0.0000000000000000, -0.0060392500000000, -0.0111245000000000 ] - [ 0.0000000000000000, -0.0001705300000000, -0.0007426500000000 ] - [ -0.0004413300000000, 0.0006159400000000, -0.0008349200000000 ] - [ 0.0004413300000000, 0.0006159400000000, -0.0008349200000000 ] - [ -0.0101655000000000, 0.0012229000000000, -0.0059967600000000 ] - [ 0.0101655000000000, 0.0012229000000000, -0.0059967600000000 ] - [ 0.0000000000000000, -0.0011306300000000, -0.0015720000000000 ] - [ 0.0000000000000000, 0.0014700500000000, -0.0011926000000000 ] - [ 0.0000000000000000, 0.0241749800000000, -0.0190700700000000 ] - [ 0.0000000000000000, 0.0002098100000000, 0.0002997100000000 ] - [ 0.0027479400000000, -0.0013368000000000, -0.0016871200000000 ] - [ -0.0027479400000000, -0.0013368000000000, -0.0016871200000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0357356100000000, 0.0000425600000000, 0.0001083700000000 ] - [ -0.0025124700000000, -0.0000001600000000, 0.0000104300000000 ] - [ -0.0000787000000000, 0.0014056100000000, -0.0004537900000000 ] - [ -0.0000792700000000, -0.0014041300000000, 0.0004742400000000 ] - [ 0.0095914300000000, 0.0000117500000000, -0.0000126500000000 ] - [ -0.0032204000000000, -0.0000011300000000, 0.0000097800000000 ] - [ -0.0003314800000000, 0.0016680400000000, 0.0003292100000000 ] - [ -0.0003318200000000, -0.0016675600000000, -0.0003096600000000 ] - [ -0.0017694200000000, -0.0049085000000000, 0.0000276100000000 ] - [ -0.0017711700000000, 0.0049009500000000, -0.0000360300000000 ] - [ -0.0018101800000000, -0.0000038400000000, -0.0000001200000000 ] - [ 0.0269516200000000, 0.0005882100000000, -0.0002099500000000 ] - [ 0.0005090500000000, 0.0012558800000000, -0.0002027400000000 ] - [ -0.0004083500000000, -0.0006287300000000, 0.0001528600000000 ] - [ 0.0026082800000000, -0.0008236800000000, -0.0008851500000000 ] - [ -0.0021398400000000, -0.0005326200000000, -0.0008806600000000 ] - [ 0.0005026500000000, -0.0012556100000000, 0.0002105600000000 ] - [ -0.0004191500000000, 0.0006211100000000, -0.0001494200000000 ] - [ -0.0021537500000000, 0.0005306100000000, 0.0008988900000000 ] - [ 0.0025697800000000, 0.0008063200000000, 0.0008622000000000 ] - [ 0.1450910300000000, 0.0686394800000000, 0.0503438700000000 ] - [ -0.0061613300000000, -0.0005472400000000, 0.0002454000000000 ] - [ 0.0006563300000000, 0.0014255700000000, -0.0000745600000000 ] - [ -0.0001944300000000, -0.0010816100000000, 0.0002818300000000 ] - [ -0.0061750800000000, 0.0005459000000000, -0.0002532800000000 ] - [ 0.1386687400000000, -0.0641040500000000, -0.0468219900000000 ] - [ 0.0006445500000000, -0.0014157600000000, 0.0000766600000000 ] - [ -0.0001954400000000, 0.0010843200000000, -0.0002806600000000 ] - [ 0.0011773300000000, 0.0000186100000000, -0.0000147900000000 ] - [ -0.0014961200000000, 0.0000035100000000, 0.0000027300000000 ] - [ -0.0001926400000000, 0.0014102500000000, 0.0006868100000000 ] - [ -0.0001939500000000, -0.0013970600000000, -0.0006792100000000 ] - [ 0.0025854900000000, -0.0027501800000000, 0.0036247700000000 ] - [ -0.0040849800000000, 0.0018868700000000, -0.0026317700000000 ] - [ -0.0009996300000000, 0.0013982100000000, 0.0001352700000000 ] - [ 0.0002100400000000, -0.0019400400000000, -0.0011434800000000 ] - [ -0.0025012100000000, -0.0009246500000000, -0.0005475900000000 ] - [ -0.0011563500000000, 0.0076179100000000, 0.0094628500000000 ] - [ -0.0004916700000000, -0.0008151900000000, 0.0001083600000000 ] - [ 0.0013096800000000, 0.0000432800000000, 0.0022704700000000 ] - [ -0.0065655300000000, 0.0016225300000000, -0.0071786500000000 ] - [ -0.0065633300000000, -0.0016665900000000, 0.0071898900000000 ] - [ 0.0009241700000000, -0.0000037800000000, 0.0000038200000000 ] - [ -0.0009049400000000, -0.0000092900000000, 0.0000074700000000 ] - [ 0.0014107000000000, 0.0000101400000000, 0.0000070500000000 ] - [ -0.0008109200000000, 0.0000022300000000, 0.0000030800000000 ] - [ -0.0026737800000000, 0.0024614200000000, 0.0047795000000000 ] - [ -0.0026551700000000, -0.0024355500000000, -0.0047377800000000 ] - [ -0.0011968800000000, -0.0075960100000000, -0.0094235600000000 ] - [ -0.0025177500000000, 0.0009281500000000, 0.0005594500000000 ] - [ -0.0005039000000000, 0.0008268100000000, -0.0000986100000000 ] - [ 0.0012768400000000, -0.0000367600000000, -0.0022484800000000 ] - [ 0.0025540200000000, 0.0027538400000000, -0.0035964100000000 ] - [ -0.0041052100000000, -0.0019053800000000, 0.0026527600000000 ] - [ 0.0002209800000000, 0.0019252600000000, 0.0011523800000000 ] - [ -0.0010130900000000, -0.0013929000000000, -0.0001220900000000 ] - [ -0.0054395700000000, -0.0000711000000000, 0.0000271300000000 ] - [ 0.0038385500000000, -0.0000027300000000, -0.0000024100000000 ] - [ 0.0009080200000000, -0.0020673000000000, -0.0003349400000000 ] - [ 0.0009129700000000, 0.0020476900000000, 0.0003315500000000 ] - [ 0.0054747100000000, 0.0007798500000000, 0.0004919000000000 ] - [ 0.0037029100000000, -0.0025210100000000, -0.0325147000000000 ] - [ -0.0010108600000000, 0.0013048000000000, -0.0001070900000000 ] - [ 0.0012313900000000, -0.0002557000000000, -0.0001878600000000 ] - [ 0.0037765000000000, 0.0026137100000000, 0.0325619800000000 ] - [ 0.0054771600000000, -0.0007762100000000, -0.0004922900000000 ] - [ -0.0010207200000000, -0.0013160100000000, 0.0001065000000000 ] - [ 0.0012259000000000, 0.0002571900000000, 0.0001790900000000 ] - [ -0.0006791500000000, 0.0028944600000000, -0.0000240100000000 ] - [ 0.0004714000000000, -0.0019399700000000, 0.0003388300000000 ] - [ 0.0044201900000000, -0.0018097800000000, -0.0003578400000000 ] - [ -0.0041074900000000, 0.0007307800000000, 0.0117273000000000 ] - [ -0.0006931000000000, -0.0028913900000000, 0.0000191700000000 ] - [ 0.0004626800000000, 0.0019531900000000, -0.0003430200000000 ] - [ -0.0042377500000000, -0.0007325600000000, -0.0117564100000000 ] - [ 0.0043790100000000, 0.0017913700000000, 0.0003519100000000 ] - [ 0.0037995700000000, 0.0031613600000000, 0.0006699700000000 ] - [ 0.0038080000000000, -0.0031605800000000, -0.0006812600000000 ] - [ 0.0012538800000000, 0.0000040200000000, -0.0000005800000000 ] - [ -0.0007059200000000, 0.0000320000000000, -0.0000088000000000 ] - [ -0.3821379800000000, -0.0052116500000000, -0.0035310500000000 ] - [ 0.0055967300000000, -0.0000033200000000, -0.0000262100000000 ] - [ -0.0008414700000000, -0.0037154900000000, 0.0011490900000000 ] - [ -0.0008344200000000, 0.0037145000000000, -0.0012013400000000 ] - [ 0.0015969200000000, 0.0000107100000000, -0.0000113100000000 ] - [ 0.0025552900000000, 0.0000057100000000, -0.0000270900000000 ] - [ 0.0003707100000000, -0.0012649100000000, -0.0010477100000000 ] - [ 0.0003665200000000, 0.0012599900000000, 0.0009953400000000 ] - [ 0.0001566500000000, 0.0002142000000000, 0.0005863700000000 ] - [ 0.0001667300000000, -0.0002078400000000, -0.0006066500000000 ] - [ 0.0003343500000000, -0.0000034100000000, -0.0000090300000000 ] - [ -0.0002037200000000, 0.0000019200000000, -0.0000080900000000 ] - [ -0.0096030600000000, -0.0000088200000000, -0.0000143100000000 ] - [ 0.0025220200000000, 0.0000027000000000, -0.0000081700000000 ] - [ 0.0090438400000000, -0.0107839900000000, 0.0022277700000000 ] - [ 0.0089198200000000, 0.0106762800000000, -0.0022063700000000 ] - [ 0.0181291200000000, 0.0112921700000000, -0.0115672300000000 ] - [ 0.0180671300000000, -0.0112071800000000, 0.0115862100000000 ] - [ 0.0007561700000000, -0.0000031700000000, 0.0000069800000000 ] - [ -0.0013862500000000, 0.0000249000000000, 0.0000103300000000 ] - [ -0.0060977500000000, -0.0000067700000000, 0.0000057700000000 ] - [ 0.0025011900000000, 0.0000028600000000, 0.0000063100000000 ] - [ -0.0010295600000000, -0.0029315300000000, 0.0014878800000000 ] - [ -0.0010162500000000, 0.0029287200000000, -0.0014770600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0565660300000000 ] - [ 0.0000000000000000, 0.0005029300000000, 0.0005186900000000 ] - [ -0.0004355500000000, -0.0002514700000000, 0.0005186900000000 ] - [ 0.0004355500000000, -0.0002514700000000, 0.0005186900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0096138800000000 ] - [ 0.0000000000000000, 0.0004474000000000, -0.0006762600000000 ] - [ -0.0003874600000000, -0.0002237000000000, -0.0006762600000000 ] - [ 0.0003874600000000, -0.0002237000000000, -0.0006762600000000 ] - [ -0.0004453100000000, -0.0012929800000000, 0.0009940800000000 ] - [ 0.0004453100000000, -0.0012929800000000, 0.0009940800000000 ] - [ 0.0000000000000000, 0.0007386200000000, 0.0004694400000000 ] - [ 0.0000000000000000, -0.0496812100000000, 0.0501260700000000 ] - [ -0.0003383200000000, 0.0005807300000000, -0.0016403800000000 ] - [ 0.0007034600000000, -0.0004061400000000, -0.0002241800000000 ] - [ 0.0042526400000000, -0.0024552600000000, -0.0112094300000000 ] - [ -0.0006720900000000, 0.0000026300000000, -0.0016403800000000 ] - [ 0.0003383200000000, 0.0005807300000000, -0.0016403800000000 ] - [ -0.0007034600000000, -0.0004061400000000, -0.0002241800000000 ] - [ 0.0006720900000000, 0.0000026300000000, -0.0016403800000000 ] - [ -0.0042526400000000, -0.0024552600000000, -0.0112094300000000 ] - [ 0.0430251900000000, 0.0248406100000000, 0.0501260700000000 ] - [ 0.0013424100000000, 0.0002608400000000, 0.0009940800000000 ] - [ -0.0006396600000000, -0.0003693100000000, 0.0004694400000000 ] - [ 0.0008971000000000, 0.0010321400000000, 0.0009940800000000 ] - [ -0.0013424100000000, 0.0002608400000000, 0.0009940800000000 ] - [ -0.0430251900000000, 0.0248406100000000, 0.0501260700000000 ] - [ 0.0006396600000000, -0.0003693100000000, 0.0004694400000000 ] - [ -0.0008971000000000, 0.0010321400000000, 0.0009940800000000 ] - [ 0.0000000000000000, 0.0049105300000000, -0.0112094300000000 ] - [ 0.0000000000000000, 0.0008122800000000, -0.0002241800000000 ] - [ 0.0003337700000000, -0.0005833600000000, -0.0016403800000000 ] - [ -0.0003337700000000, -0.0005833600000000, -0.0016403800000000 ] - [ 0.0046406000000000, 0.0072189700000000, 0.0013586500000000 ] - [ 0.0008257900000000, -0.0004767700000000, 0.0016332400000000 ] - [ 0.0013489400000000, -0.0007788100000000, 0.0002948900000000 ] - [ -0.0039315100000000, -0.0076283600000000, 0.0013586500000000 ] - [ -0.0005884200000000, -0.0003397200000000, -0.0004508300000000 ] - [ 0.0008345400000000, -0.0022737600000000, -0.0024368100000000 ] - [ -0.0001698200000000, -0.0000980500000000, -0.0009683500000000 ] - [ -0.0015518600000000, 0.0018596100000000, -0.0024368100000000 ] - [ -0.0023864000000000, 0.0004141500000000, -0.0024368100000000 ] - [ 0.0023864000000000, 0.0004141500000000, -0.0024368100000000 ] - [ 0.0000000000000000, 0.0001961000000000, -0.0009683500000000 ] - [ 0.0000000000000000, 0.0006794500000000, -0.0004508300000000 ] - [ 0.0000000000000000, 0.0015576300000000, 0.0002948900000000 ] - [ 0.0000000000000000, 0.0009535400000000, 0.0016332400000000 ] - [ 0.0085721100000000, 0.0004093900000000, 0.0013586500000000 ] - [ -0.0085721100000000, 0.0004093900000000, 0.0013586500000000 ] - [ -0.0008345400000000, -0.0022737600000000, -0.0024368100000000 ] - [ 0.0005884200000000, -0.0003397200000000, -0.0004508300000000 ] - [ 0.0001698200000000, -0.0000980500000000, -0.0009683500000000 ] - [ 0.0015518600000000, 0.0018596100000000, -0.0024368100000000 ] - [ -0.0046406000000000, 0.0072189700000000, 0.0013586500000000 ] - [ -0.0008257900000000, -0.0004767700000000, 0.0016332400000000 ] - [ 0.0039315100000000, -0.0076283600000000, 0.0013586500000000 ] - [ -0.0013489400000000, -0.0007788100000000, 0.0002948900000000 ] - [ 0.0000000000000000, -0.0347258100000000, 0.0171820000000000 ] - [ 0.0000000000000000, -0.0017833800000000, 0.0000500700000000 ] - [ -0.0023688200000000, 0.0014115000000000, 0.0011616400000000 ] - [ 0.0023688200000000, 0.0014115000000000, 0.0011616400000000 ] - [ 0.0015345400000000, 0.0002527100000000, 0.0006294400000000 ] - [ -0.0173576800000000, 0.0100214600000000, 0.0205464900000000 ] - [ -0.0005809900000000, 0.0003354300000000, 0.0002830900000000 ] - [ 0.0005484200000000, -0.0014553000000000, 0.0006294400000000 ] - [ 0.0173576800000000, 0.0100214600000000, 0.0205464900000000 ] - [ -0.0015345400000000, 0.0002527100000000, 0.0006294400000000 ] - [ 0.0005809900000000, 0.0003354300000000, 0.0002830900000000 ] - [ -0.0005484200000000, -0.0014553000000000, 0.0006294400000000 ] - [ -0.0000379900000000, -0.0027572100000000, 0.0011616400000000 ] - [ 0.0015444600000000, 0.0008916900000000, 0.0000500700000000 ] - [ -0.0024068100000000, 0.0013457100000000, 0.0011616400000000 ] - [ 0.0300734300000000, 0.0173629000000000, 0.0171820000000000 ] - [ 0.0000379900000000, -0.0027572100000000, 0.0011616400000000 ] - [ -0.0015444600000000, 0.0008916900000000, 0.0000500700000000 ] - [ -0.0300734300000000, 0.0173629000000000, 0.0171820000000000 ] - [ 0.0024068100000000, 0.0013457100000000, 0.0011616400000000 ] - [ 0.0009861200000000, 0.0012026000000000, 0.0006294400000000 ] - [ -0.0009861200000000, 0.0012026000000000, 0.0006294400000000 ] - [ 0.0000000000000000, -0.0006708600000000, 0.0002830900000000 ] - [ 0.0000000000000000, -0.0200429300000000, 0.0205464900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2730256600000000 ] - [ 0.0000000000000000, -0.0013529100000000, -0.0023769600000000 ] - [ 0.0011716500000000, 0.0006764500000000, -0.0023769600000000 ] - [ -0.0011716500000000, 0.0006764500000000, -0.0023769600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0167025200000000 ] - [ 0.0000000000000000, -0.0011772800000000, 0.0014611800000000 ] - [ 0.0010195600000000, 0.0005886400000000, 0.0014611800000000 ] - [ -0.0010195600000000, 0.0005886400000000, 0.0014611800000000 ] - [ -0.0016287700000000, -0.0009403700000000, 0.0018938500000000 ] - [ 0.0016287700000000, -0.0009403700000000, 0.0018938500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007058900000000 ] - [ 0.0000000000000000, 0.0018807400000000, 0.0018938500000000 ] - [ 0.0000000000000000, 0.0041322700000000, -0.0027928800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003730400000000 ] - [ 0.0035786500000000, -0.0020661300000000, -0.0027928800000000 ] - [ -0.0035786500000000, -0.0020661300000000, -0.0027928800000000 ] - [ -0.0003062700000000, -0.0001768300000000, -0.0103649000000000 ] - [ 0.0003062700000000, -0.0001768300000000, -0.0103649000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023252900000000 ] - [ 0.0000000000000000, 0.0003536500000000, -0.0103649000000000 ] - [ 0.0000000000000000, -0.0006811100000000, 0.0044785800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013423900000000 ] - [ -0.0005898500000000, 0.0003405500000000, 0.0044785800000000 ] - [ 0.0005898500000000, 0.0003405500000000, 0.0044785800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0626267700000000 ] - [ 0.0000000000000000, -0.0005039400000000, -0.0005017300000000 ] - [ 0.0004364200000000, 0.0002519700000000, -0.0005017300000000 ] - [ -0.0004364200000000, 0.0002519700000000, -0.0005017300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096306600000000 ] - [ 0.0000000000000000, -0.0004495300000000, 0.0007000400000000 ] - [ 0.0003893000000000, 0.0002247600000000, 0.0007000400000000 ] - [ -0.0003893000000000, 0.0002247600000000, 0.0007000400000000 ] - [ 0.0004481800000000, 0.0012901900000000, -0.0009963300000000 ] - [ -0.0004481800000000, 0.0012901900000000, -0.0009963300000000 ] - [ 0.0000000000000000, -0.0007566700000000, -0.0004689400000000 ] - [ 0.0000000000000000, 0.0488370800000000, -0.0504672800000000 ] - [ 0.0003507000000000, -0.0005896400000000, 0.0016524300000000 ] - [ -0.0006936000000000, 0.0004004500000000, 0.0002298700000000 ] - [ -0.0042250700000000, 0.0024393400000000, 0.0111676000000000 ] - [ 0.0006859900000000, -0.0000088900000000, 0.0016524300000000 ] - [ -0.0003507000000000, -0.0005896400000000, 0.0016524300000000 ] - [ 0.0006936000000000, 0.0004004500000000, 0.0002298700000000 ] - [ -0.0006859900000000, -0.0000088900000000, 0.0016524300000000 ] - [ 0.0042250700000000, 0.0024393400000000, 0.0111676000000000 ] - [ -0.0422941500000000, -0.0244185400000000, -0.0504672800000000 ] - [ -0.0013414300000000, -0.0002569600000000, -0.0009963300000000 ] - [ 0.0006552900000000, 0.0003783300000000, -0.0004689400000000 ] - [ -0.0008932500000000, -0.0010332300000000, -0.0009963300000000 ] - [ 0.0013414300000000, -0.0002569600000000, -0.0009963300000000 ] - [ 0.0422941500000000, -0.0244185400000000, -0.0504672800000000 ] - [ -0.0006552900000000, 0.0003783300000000, -0.0004689400000000 ] - [ 0.0008932500000000, -0.0010332300000000, -0.0009963300000000 ] - [ 0.0000000000000000, -0.0048786900000000, 0.0111676000000000 ] - [ 0.0000000000000000, -0.0008009000000000, 0.0002298700000000 ] - [ -0.0003353000000000, 0.0005985400000000, 0.0016524300000000 ] - [ 0.0003353000000000, 0.0005985400000000, 0.0016524300000000 ] - [ -0.0046446400000000, -0.0072660600000000, -0.0013517500000000 ] - [ -0.0008117000000000, 0.0004686300000000, -0.0016220500000000 ] - [ -0.0013428700000000, 0.0007753100000000, -0.0002847200000000 ] - [ 0.0039702800000000, 0.0076554100000000, -0.0013517500000000 ] - [ 0.0006028200000000, 0.0003480400000000, 0.0004674400000000 ] - [ -0.0008044300000000, 0.0022810700000000, 0.0024791000000000 ] - [ 0.0001832700000000, 0.0001058100000000, 0.0009839200000000 ] - [ 0.0015732500000000, -0.0018371900000000, 0.0024791000000000 ] - [ 0.0023776800000000, -0.0004438800000000, 0.0024791000000000 ] - [ -0.0023776800000000, -0.0004438800000000, 0.0024791000000000 ] - [ 0.0000000000000000, -0.0002116300000000, 0.0009839200000000 ] - [ 0.0000000000000000, -0.0006960800000000, 0.0004674400000000 ] - [ 0.0000000000000000, -0.0015506200000000, -0.0002847200000000 ] - [ 0.0000000000000000, -0.0009372700000000, -0.0016220500000000 ] - [ -0.0086149100000000, -0.0003893400000000, -0.0013517500000000 ] - [ 0.0086149100000000, -0.0003893400000000, -0.0013517500000000 ] - [ 0.0008044300000000, 0.0022810700000000, 0.0024791000000000 ] - [ -0.0006028200000000, 0.0003480400000000, 0.0004674400000000 ] - [ -0.0001832700000000, 0.0001058100000000, 0.0009839200000000 ] - [ -0.0015732500000000, -0.0018371900000000, 0.0024791000000000 ] - [ 0.0046446400000000, -0.0072660600000000, -0.0013517500000000 ] - [ 0.0008117000000000, 0.0004686300000000, -0.0016220500000000 ] - [ -0.0039702800000000, 0.0076554100000000, -0.0013517500000000 ] - [ 0.0013428700000000, 0.0007753100000000, -0.0002847200000000 ] - [ 0.0000000000000000, 0.0348416100000000, -0.0173602900000000 ] - [ 0.0000000000000000, 0.0017768400000000, -0.0000542500000000 ] - [ 0.0023838200000000, -0.0014289300000000, -0.0011722800000000 ] - [ -0.0023838200000000, -0.0014289300000000, -0.0011722800000000 ] - [ -0.0015358200000000, -0.0002534800000000, -0.0006457100000000 ] - [ 0.0171127700000000, -0.0098800600000000, -0.0204960400000000 ] - [ 0.0005894700000000, -0.0003403300000000, -0.0002889100000000 ] - [ -0.0005483900000000, 0.0014568000000000, -0.0006457100000000 ] - [ -0.0171127700000000, -0.0098800600000000, -0.0204960400000000 ] - [ 0.0015358200000000, -0.0002534800000000, -0.0006457100000000 ] - [ -0.0005894700000000, -0.0003403300000000, -0.0002889100000000 ] - [ 0.0005483900000000, 0.0014568000000000, -0.0006457100000000 ] - [ 0.0000455800000000, 0.0027789100000000, -0.0011722800000000 ] - [ -0.0015387900000000, -0.0008884200000000, -0.0000542500000000 ] - [ 0.0024294000000000, -0.0013499800000000, -0.0011722800000000 ] - [ -0.0301737200000000, -0.0174208000000000, -0.0173602900000000 ] - [ -0.0000455800000000, 0.0027789100000000, -0.0011722800000000 ] - [ 0.0015387900000000, -0.0008884200000000, -0.0000542500000000 ] - [ 0.0301737200000000, -0.0174208000000000, -0.0173602900000000 ] - [ -0.0024294000000000, -0.0013499800000000, -0.0011722800000000 ] - [ -0.0009874300000000, -0.0012033200000000, -0.0006457100000000 ] - [ 0.0009874300000000, -0.0012033200000000, -0.0006457100000000 ] - [ 0.0000000000000000, 0.0006806600000000, -0.0002889100000000 ] - [ 0.0000000000000000, 0.0197601300000000, -0.0204960400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2802540500000000 ] - [ 0.0000000000000000, 0.0013611800000000, 0.0023392300000000 ] - [ -0.0011788200000000, -0.0006805900000000, 0.0023392300000000 ] - [ 0.0011788200000000, -0.0006805900000000, 0.0023392300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0166354100000000 ] - [ 0.0000000000000000, 0.0011819100000000, -0.0015181600000000 ] - [ -0.0010235700000000, -0.0005909600000000, -0.0015181600000000 ] - [ 0.0010235700000000, -0.0005909600000000, -0.0015181600000000 ] - [ 0.0016319000000000, 0.0009421800000000, -0.0019174200000000 ] - [ -0.0016319000000000, 0.0009421800000000, -0.0019174200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007264400000000 ] - [ 0.0000000000000000, -0.0018843500000000, -0.0019174200000000 ] - [ 0.0000000000000000, -0.0041822200000000, 0.0027692000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003587600000000 ] - [ -0.0036219100000000, 0.0020911100000000, 0.0027692000000000 ] - [ 0.0036219100000000, 0.0020911100000000, 0.0027692000000000 ] - [ 0.0002642300000000, 0.0001525500000000, 0.0104455100000000 ] - [ -0.0002642300000000, 0.0001525500000000, 0.0104455100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023497600000000 ] - [ 0.0000000000000000, -0.0003051000000000, 0.0104455100000000 ] - [ 0.0000000000000000, 0.0006865700000000, -0.0044764200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013371200000000 ] - [ 0.0005945900000000, -0.0003432900000000, -0.0044764200000000 ] - [ -0.0005945900000000, -0.0003432900000000, -0.0044764200000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005083100000000, -0.0014661800000000, 0.0022995500000000 ] - [ -0.0005009300000000, 0.0014729500000000, -0.0022929800000000 ] - [ -0.0010159300000000, -0.0000023700000000, 0.0000093700000000 ] - [ 0.0020406800000000, -0.0000007100000000, 0.0000102900000000 ] - [ -0.0006565000000000, -0.0014864200000000, -0.0020414200000000 ] - [ -0.0006525900000000, 0.0014962700000000, 0.0020745600000000 ] - [ -0.0007427900000000, -0.0000015200000000, 0.0000104500000000 ] - [ 0.0019285400000000, 0.0000024200000000, 0.0000088300000000 ] - [ 0.0026776300000000, -0.0000064500000000, 0.0000007000000000 ] - [ -0.0010956100000000, -0.0000088500000000, 0.0000019000000000 ] - [ -0.0000635400000000, 0.0010028600000000, -0.0000890300000000 ] - [ -0.0000669400000000, -0.0010154200000000, 0.0000921100000000 ] - [ -0.0020405600000000, 0.0012750100000000, 0.0000387900000000 ] - [ 0.0030389100000000, -0.0062686900000000, 0.0001574700000000 ] - [ 0.0014868600000000, -0.0067119900000000, 0.0009413400000000 ] - [ -0.0032883800000000, 0.0030387500000000, -0.0002602900000000 ] - [ 0.0029610300000000, 0.0062940400000000, -0.0001457600000000 ] - [ -0.0020562700000000, -0.0012898500000000, -0.0000379000000000 ] - [ 0.0015557900000000, 0.0066972100000000, -0.0009466000000000 ] - [ -0.0032950100000000, -0.0030308200000000, 0.0002614100000000 ] - [ 0.0011001800000000, -0.0009070900000000, -0.0002096600000000 ] - [ -0.0008994000000000, 0.0000351200000000, 0.0000418500000000 ] - [ -0.0003995400000000, 0.0004011500000000, -0.0000935500000000 ] - [ 0.0004212000000000, -0.0002364300000000, 0.0001319500000000 ] - [ 0.0011008500000000, 0.0009139800000000, 0.0002062200000000 ] - [ -0.0009151300000000, -0.0000280500000000, -0.0000369000000000 ] - [ 0.0004086300000000, 0.0002445300000000, -0.0001281800000000 ] - [ -0.0004111900000000, -0.0003958700000000, 0.0000977900000000 ] - [ -0.0090582100000000, -0.0010634800000000, 0.0007977400000000 ] - [ -0.0089101900000000, 0.0010741100000000, -0.0007866900000000 ] - [ 0.0001728400000000, 0.0000046500000000, 0.0000021400000000 ] - [ 0.0019646900000000, 0.0000061900000000, 0.0000023400000000 ] - [ 0.0023566800000000, 0.0027047800000000, 0.0052486700000000 ] - [ -0.0030258200000000, -0.0015907900000000, -0.0020007400000000 ] - [ 0.0010613200000000, 0.0011749600000000, -0.0013465000000000 ] - [ -0.0005659500000000, -0.0008423800000000, 0.0005000000000000 ] - [ 0.0033920200000000, -0.0014065600000000, 0.0051206200000000 ] - [ -0.0022847500000000, 0.0002596800000000, -0.0012358100000000 ] - [ -0.0003305500000000, 0.0008586600000000, 0.0000028700000000 ] - [ 0.0004974500000000, -0.0009305900000000, -0.0001680100000000 ] - [ 0.0058051400000000, -0.0000201100000000, -0.0000164000000000 ] - [ -0.0018154100000000, -0.0000068500000000, 0.0000067500000000 ] - [ -0.0003155300000000, 0.0018066300000000, -0.0010624100000000 ] - [ -0.0003129900000000, -0.0018278800000000, 0.0010793200000000 ] - [ -0.0013406400000000, 0.0021598100000000, 0.0006578700000000 ] - [ -0.0013355100000000, -0.0021454600000000, -0.0006442400000000 ] - [ 0.0070770200000000, -0.0000072500000000, 0.0000208900000000 ] - [ -0.0020280500000000, 0.0000081700000000, 0.0000055100000000 ] - [ 0.0033186500000000, 0.0014224100000000, -0.0051262400000000 ] - [ -0.0023008300000000, -0.0002537100000000, 0.0012540400000000 ] - [ 0.0004879100000000, 0.0009356300000000, 0.0001800700000000 ] - [ -0.0003442500000000, -0.0008480000000000, 0.0000099000000000 ] - [ -0.0030385300000000, 0.0015777100000000, 0.0020017400000000 ] - [ 0.0024272900000000, -0.0027051700000000, -0.0052097900000000 ] - [ 0.0010410200000000, -0.0011909300000000, 0.0013538200000000 ] - [ -0.0005785100000000, 0.0008387000000000, -0.0004898200000000 ] - [ 0.0093951700000000, -0.0008665900000000, -0.0112836700000000 ] - [ 0.0095156600000000, 0.0008768700000000, 0.0114130200000000 ] - [ -0.0011579800000000, -0.0000011700000000, -0.0000001700000000 ] - [ 0.0007040900000000, -0.0000063200000000, -0.0000008100000000 ] - [ -0.0017463700000000, -0.0038306400000000, -0.0052829700000000 ] - [ 0.0020560900000000, 0.0003143500000000, 0.0007524200000000 ] - [ -0.0010533400000000, -0.0009365500000000, 0.0003143800000000 ] - [ 0.0010585100000000, 0.0008593800000000, -0.0001494000000000 ] - [ -0.0017068600000000, 0.0038211300000000, 0.0052649200000000 ] - [ 0.0020506000000000, -0.0003180300000000, -0.0007610400000000 ] - [ 0.0010501700000000, -0.0008607800000000, 0.0001455700000000 ] - [ -0.0010664300000000, 0.0009290400000000, -0.0003169200000000 ] - [ 0.0000585700000000, -0.0075607900000000, -0.0042302000000000 ] - [ 0.0016207200000000, 0.0016090900000000, 0.0000141200000000 ] - [ -0.0025839500000000, -0.0047969100000000, 0.0071265000000000 ] - [ 0.0025205500000000, 0.0010470500000000, -0.0014879000000000 ] - [ 0.0016152100000000, -0.0015961400000000, -0.0000131700000000 ] - [ 0.0000360900000000, 0.0075858900000000, 0.0042276300000000 ] - [ -0.0025409400000000, 0.0047958800000000, -0.0071114800000000 ] - [ 0.0025140700000000, -0.0010466300000000, 0.0014887800000000 ] - [ -0.0083532400000000, -0.0000050200000000, 0.0000185700000000 ] - [ 0.0025441000000000, 0.0000066700000000, -0.0000019400000000 ] - [ -0.0000397300000000, -0.0020712500000000, -0.0004435900000000 ] - [ -0.0000350000000000, 0.0020720800000000, 0.0004385900000000 ] - [ 0.0001675000000000, 0.0002130500000000, -0.0016526600000000 ] - [ 0.0001567600000000, -0.0002084900000000, 0.0016082300000000 ] - [ 0.0003341700000000, 0.0000020100000000, -0.0000252600000000 ] - [ -0.0002029200000000, -0.0000000800000000, -0.0000249000000000 ] - [ 0.0089274900000000, 0.0106645900000000, 0.0035636800000000 ] - [ 0.0090354000000000, -0.0107959000000000, -0.0036369300000000 ] - [ 0.0025219900000000, 0.0000021700000000, -0.0000268200000000 ] - [ -0.0096035700000000, -0.0000244600000000, -0.0000260700000000 ] - [ -0.0386058000000000, -0.0000062500000000, -0.0000463600000000 ] - [ 0.0051253300000000, -0.0000004400000000, -0.0000075000000000 ] - [ 0.0006371500000000, -0.0025929100000000, 0.0000602300000000 ] - [ 0.0006366100000000, 0.0025896600000000, -0.0000757200000000 ] - [ 0.0005708700000000, -0.0006280600000000, -0.0005590500000000 ] - [ 0.0005670900000000, 0.0006264800000000, 0.0005437800000000 ] - [ -0.0005173100000000, 0.0000050000000000, -0.0000090200000000 ] - [ 0.0005521600000000, -0.0000007300000000, -0.0000083700000000 ] - [ -0.0074985600000000, -0.0000107500000000, -0.0000198400000000 ] - [ 0.0029193700000000, -0.0000002000000000, 0.0000076500000000 ] - [ 0.0000485700000000, -0.0016569400000000, -0.0003702000000000 ] - [ 0.0000512500000000, 0.0016562500000000, 0.0003804300000000 ] - [ 0.0096260900000000, -0.0091279200000000, 0.0068919700000000 ] - [ 0.0097141400000000, 0.0092380000000000, -0.0069585100000000 ] - [ -0.0062348500000000, 0.0000273200000000, 0.0000052600000000 ] - [ 0.0024873600000000, -0.0000024900000000, 0.0000048800000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014845500000000, 0.0008571000000000, 0.0001733300000000 ] - [ -0.0014845500000000, 0.0008571000000000, 0.0001733300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001055200000000 ] - [ 0.0000000000000000, -0.0017142100000000, 0.0001733300000000 ] - [ -0.0017134500000000, -0.0009892600000000, -0.0001369800000000 ] - [ 0.0017134500000000, -0.0009892600000000, -0.0001369800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000033900000000 ] - [ 0.0000000000000000, 0.0019785200000000, -0.0001369800000000 ] - [ 0.0000000000000000, 0.0004523000000000, -0.0057587800000000 ] - [ 0.0000000000000000, 0.0000010900000000, -0.0006532300000000 ] - [ 0.0001594300000000, -0.0003342800000000, -0.0008989500000000 ] - [ -0.0001594300000000, -0.0003342800000000, -0.0008989500000000 ] - [ -0.0003337500000000, 0.0001926900000000, 0.0012495600000000 ] - [ -0.0001048500000000, -0.0004890000000000, 0.0059530800000000 ] - [ 0.0003710600000000, 0.0003353000000000, 0.0059530800000000 ] - [ -0.0001394000000000, 0.0000804800000000, 0.0005715200000000 ] - [ 0.0001048500000000, -0.0004890000000000, 0.0059530800000000 ] - [ 0.0003337500000000, 0.0001926900000000, 0.0012495600000000 ] - [ -0.0003710600000000, 0.0003353000000000, 0.0059530800000000 ] - [ 0.0001394000000000, 0.0000804800000000, 0.0005715200000000 ] - [ -0.0003917000000000, -0.0002261500000000, -0.0057587800000000 ] - [ 0.0003692100000000, 0.0000290700000000, -0.0008989500000000 ] - [ -0.0000009500000000, -0.0000005500000000, -0.0006532300000000 ] - [ 0.0002097800000000, 0.0003052100000000, -0.0008989500000000 ] - [ 0.0003917000000000, -0.0002261500000000, -0.0057587800000000 ] - [ -0.0003692100000000, 0.0000290700000000, -0.0008989500000000 ] - [ -0.0002097800000000, 0.0003052100000000, -0.0008989500000000 ] - [ 0.0000009500000000, -0.0000005500000000, -0.0006532300000000 ] - [ 0.0004759100000000, 0.0001537000000000, 0.0059530800000000 ] - [ -0.0004759100000000, 0.0001537000000000, 0.0059530800000000 ] - [ 0.0000000000000000, -0.0003853800000000, 0.0012495600000000 ] - [ 0.0000000000000000, -0.0001609600000000, 0.0005715200000000 ] - [ 0.0050671800000000, -0.0029255400000000, -0.0011640300000000 ] - [ -0.0022544400000000, 0.0000186800000000, 0.0004056300000000 ] - [ -0.0011434000000000, 0.0019430700000000, 0.0004056300000000 ] - [ 0.0000802500000000, -0.0000463300000000, 0.0000217600000000 ] - [ 0.0051376200000000, 0.0029662000000000, -0.0058729400000000 ] - [ -0.0007893400000000, 0.0001532500000000, 0.0000016600000000 ] - [ 0.0001196900000000, 0.0000691000000000, 0.0000128700000000 ] - [ -0.0002619500000000, -0.0007602100000000, 0.0000016600000000 ] - [ 0.0000000000000000, -0.0059324100000000, -0.0058729400000000 ] - [ 0.0000000000000000, -0.0001382100000000, 0.0000128700000000 ] - [ -0.0005273900000000, 0.0006069600000000, 0.0000016600000000 ] - [ 0.0005273900000000, 0.0006069600000000, 0.0000016600000000 ] - [ 0.0011110500000000, -0.0019617400000000, 0.0004056300000000 ] - [ -0.0011110500000000, -0.0019617400000000, 0.0004056300000000 ] - [ 0.0000000000000000, 0.0058510800000000, -0.0011640300000000 ] - [ 0.0000000000000000, 0.0000926600000000, 0.0000217600000000 ] - [ -0.0051376200000000, 0.0029662000000000, -0.0058729400000000 ] - [ 0.0007893400000000, 0.0001532500000000, 0.0000016600000000 ] - [ 0.0002619500000000, -0.0007602100000000, 0.0000016600000000 ] - [ -0.0001196900000000, 0.0000691000000000, 0.0000128700000000 ] - [ 0.0022544400000000, 0.0000186800000000, 0.0004056300000000 ] - [ -0.0050671800000000, -0.0029255400000000, -0.0011640300000000 ] - [ 0.0011434000000000, 0.0019430700000000, 0.0004056300000000 ] - [ -0.0000802500000000, -0.0000463300000000, 0.0000217600000000 ] - [ -0.0102096000000000, -0.0025216300000000, -0.0018884500000000 ] - [ 0.0102096000000000, -0.0025216300000000, -0.0018884500000000 ] - [ 0.0000000000000000, -0.0009084800000000, -0.0010027000000000 ] - [ 0.0000000000000000, 0.0006502400000000, -0.0008671800000000 ] - [ -0.0079236300000000, 0.0045747100000000, 0.0111054000000000 ] - [ 0.0010013100000000, -0.0001443000000000, 0.0008201400000000 ] - [ 0.0006256200000000, -0.0007950100000000, 0.0008201400000000 ] - [ -0.0005001200000000, 0.0002887400000000, 0.0007285600000000 ] - [ 0.0079236300000000, 0.0045747100000000, 0.0111054000000000 ] - [ -0.0010013100000000, -0.0001443000000000, 0.0008201400000000 ] - [ 0.0005001200000000, 0.0002887400000000, 0.0007285600000000 ] - [ -0.0006256200000000, -0.0007950100000000, 0.0008201400000000 ] - [ -0.0029210000000000, 0.0101025900000000, -0.0018884500000000 ] - [ 0.0007867700000000, 0.0004542400000000, -0.0010027000000000 ] - [ 0.0072886000000000, -0.0075809500000000, -0.0018884500000000 ] - [ -0.0005631200000000, -0.0003251200000000, -0.0008671800000000 ] - [ -0.0007867700000000, 0.0004542400000000, -0.0010027000000000 ] - [ 0.0029210000000000, 0.0101025900000000, -0.0018884500000000 ] - [ -0.0072886000000000, -0.0075809500000000, -0.0018884500000000 ] - [ 0.0005631200000000, -0.0003251200000000, -0.0008671800000000 ] - [ 0.0000000000000000, -0.0091494100000000, 0.0111054000000000 ] - [ 0.0000000000000000, -0.0005774900000000, 0.0007285600000000 ] - [ -0.0003756900000000, 0.0009393100000000, 0.0008201400000000 ] - [ 0.0003756900000000, 0.0009393100000000, 0.0008201400000000 ] - [ 0.0005920500000000, 0.0003418200000000, 0.0018784900000000 ] - [ -0.0005920500000000, 0.0003418200000000, 0.0018784900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006903200000000 ] - [ 0.0000000000000000, -0.0006836400000000, 0.0018784900000000 ] - [ 0.0022327900000000, 0.0012891000000000, -0.0027878000000000 ] - [ -0.0022327900000000, 0.0012891000000000, -0.0027878000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003890900000000 ] - [ 0.0000000000000000, -0.0025782100000000, -0.0027878000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0417132000000000 ] - [ 0.0000000000000000, -0.0000794100000000, -0.0007282200000000 ] - [ 0.0000687700000000, 0.0000397000000000, -0.0007282200000000 ] - [ -0.0000687700000000, 0.0000397000000000, -0.0007282200000000 ] - [ 0.0005499700000000, -0.0003175200000000, 0.0027726100000000 ] - [ -0.0005499700000000, -0.0003175200000000, 0.0027726100000000 ] - [ 0.0000000000000000, 0.0006350500000000, 0.0027726100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004837500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0229264200000000 ] - [ 0.0000000000000000, -0.0004038400000000, 0.0015101900000000 ] - [ 0.0003497400000000, 0.0002019200000000, 0.0015101900000000 ] - [ -0.0003497400000000, 0.0002019200000000, 0.0015101900000000 ] - [ 0.0066040100000000, -0.0038128300000000, -0.0035476000000000 ] - [ -0.0066040100000000, -0.0038128300000000, -0.0035476000000000 ] - [ 0.0000000000000000, 0.0076256600000000, -0.0035476000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009802500000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0014774400000000, -0.0008530000000000, -0.0001431900000000 ] - [ 0.0014774400000000, -0.0008530000000000, -0.0001431900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000852200000000 ] - [ 0.0000000000000000, 0.0017060000000000, -0.0001431900000000 ] - [ 0.0017239300000000, 0.0009953100000000, 0.0001512400000000 ] - [ -0.0017239300000000, 0.0009953100000000, 0.0001512400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000152600000000 ] - [ 0.0000000000000000, -0.0019906200000000, 0.0001512400000000 ] - [ 0.0000000000000000, -0.0004791100000000, 0.0057703500000000 ] - [ 0.0000000000000000, -0.0000131600000000, 0.0006589100000000 ] - [ -0.0001607300000000, 0.0003261400000000, 0.0009042200000000 ] - [ 0.0001607300000000, 0.0003261400000000, 0.0009042200000000 ] - [ 0.0003437300000000, -0.0001984500000000, -0.0012469800000000 ] - [ 0.0001313300000000, 0.0005030200000000, -0.0059425300000000 ] - [ -0.0003699600000000, -0.0003652500000000, -0.0059425300000000 ] - [ 0.0001587600000000, -0.0000916600000000, -0.0005680600000000 ] - [ -0.0001313300000000, 0.0005030200000000, -0.0059425300000000 ] - [ -0.0003437300000000, -0.0001984500000000, -0.0012469800000000 ] - [ 0.0003699600000000, -0.0003652500000000, -0.0059425300000000 ] - [ -0.0001587600000000, -0.0000916600000000, -0.0005680600000000 ] - [ 0.0004149200000000, 0.0002395600000000, 0.0057703500000000 ] - [ -0.0003628100000000, -0.0000238800000000, 0.0009042200000000 ] - [ 0.0000114000000000, 0.0000065800000000, 0.0006589100000000 ] - [ -0.0002020800000000, -0.0003022600000000, 0.0009042200000000 ] - [ -0.0004149200000000, 0.0002395600000000, 0.0057703500000000 ] - [ 0.0003628100000000, -0.0000238800000000, 0.0009042200000000 ] - [ 0.0002020800000000, -0.0003022600000000, 0.0009042200000000 ] - [ -0.0000114000000000, 0.0000065800000000, 0.0006589100000000 ] - [ -0.0005012900000000, -0.0001377700000000, -0.0059425300000000 ] - [ 0.0005012900000000, -0.0001377700000000, -0.0059425300000000 ] - [ 0.0000000000000000, 0.0003969100000000, -0.0012469800000000 ] - [ 0.0000000000000000, 0.0001833200000000, -0.0005680600000000 ] - [ -0.0051131700000000, 0.0029520900000000, 0.0013680400000000 ] - [ 0.0022640300000000, -0.0000235600000000, -0.0003909400000000 ] - [ 0.0011524200000000, -0.0019489200000000, -0.0003909400000000 ] - [ -0.0000673700000000, 0.0000389000000000, -0.0000072300000000 ] - [ -0.0051363400000000, -0.0029654700000000, 0.0058178000000000 ] - [ 0.0008049200000000, -0.0001487800000000, 0.0000062300000000 ] - [ -0.0001080800000000, -0.0000624000000000, -0.0000046500000000 ] - [ 0.0002736100000000, 0.0007714700000000, 0.0000062300000000 ] - [ 0.0000000000000000, 0.0059309300000000, 0.0058178000000000 ] - [ 0.0000000000000000, 0.0001248000000000, -0.0000046500000000 ] - [ 0.0005313100000000, -0.0006226900000000, 0.0000062300000000 ] - [ -0.0005313100000000, -0.0006226900000000, 0.0000062300000000 ] - [ -0.0011116100000000, 0.0019724900000000, -0.0003909400000000 ] - [ 0.0011116100000000, 0.0019724900000000, -0.0003909400000000 ] - [ 0.0000000000000000, -0.0059041800000000, 0.0013680400000000 ] - [ 0.0000000000000000, -0.0000778000000000, -0.0000072300000000 ] - [ 0.0051363400000000, -0.0029654700000000, 0.0058178000000000 ] - [ -0.0008049200000000, -0.0001487800000000, 0.0000062300000000 ] - [ -0.0002736100000000, 0.0007714700000000, 0.0000062300000000 ] - [ 0.0001080800000000, -0.0000624000000000, -0.0000046500000000 ] - [ -0.0022640300000000, -0.0000235600000000, -0.0003909400000000 ] - [ 0.0051131700000000, 0.0029520900000000, 0.0013680400000000 ] - [ -0.0011524200000000, -0.0019489200000000, -0.0003909400000000 ] - [ 0.0000673700000000, 0.0000389000000000, -0.0000072300000000 ] - [ 0.0101636300000000, 0.0025121800000000, 0.0018605100000000 ] - [ -0.0101636300000000, 0.0025121800000000, 0.0018605100000000 ] - [ 0.0000000000000000, 0.0008979800000000, 0.0009968900000000 ] - [ 0.0000000000000000, -0.0006586500000000, 0.0008545100000000 ] - [ 0.0080080200000000, -0.0046234400000000, -0.0112354300000000 ] - [ -0.0009986400000000, 0.0001420600000000, -0.0008238600000000 ] - [ -0.0006223500000000, 0.0007938200000000, -0.0008238600000000 ] - [ 0.0005112100000000, -0.0002951400000000, -0.0007338600000000 ] - [ -0.0080080200000000, -0.0046234400000000, -0.0112354300000000 ] - [ 0.0009986400000000, 0.0001420600000000, -0.0008238600000000 ] - [ -0.0005112100000000, -0.0002951400000000, -0.0007338600000000 ] - [ 0.0006223500000000, 0.0007938200000000, -0.0008238600000000 ] - [ 0.0029062000000000, -0.0100580500000000, 0.0018605100000000 ] - [ -0.0007776700000000, -0.0004489900000000, 0.0009968900000000 ] - [ -0.0072574300000000, 0.0075458700000000, 0.0018605100000000 ] - [ 0.0005704100000000, 0.0003293300000000, 0.0008545100000000 ] - [ 0.0007776700000000, -0.0004489900000000, 0.0009968900000000 ] - [ -0.0029062000000000, -0.0100580500000000, 0.0018605100000000 ] - [ 0.0072574300000000, 0.0075458700000000, 0.0018605100000000 ] - [ -0.0005704100000000, 0.0003293300000000, 0.0008545100000000 ] - [ 0.0000000000000000, 0.0092468700000000, -0.0112354300000000 ] - [ 0.0000000000000000, 0.0005902900000000, -0.0007338600000000 ] - [ 0.0003762900000000, -0.0009358800000000, -0.0008238600000000 ] - [ -0.0003762900000000, -0.0009358800000000, -0.0008238600000000 ] - [ -0.0006008800000000, -0.0003469200000000, -0.0019337600000000 ] - [ 0.0006008800000000, -0.0003469200000000, -0.0019337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007429900000000 ] - [ 0.0000000000000000, 0.0006938400000000, -0.0019337600000000 ] - [ -0.0022010200000000, -0.0012707600000000, 0.0027726100000000 ] - [ 0.0022010200000000, -0.0012707600000000, 0.0027726100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003421600000000 ] - [ 0.0000000000000000, 0.0025415200000000, 0.0027726100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0412951400000000 ] - [ 0.0000000000000000, 0.0000777400000000, 0.0007132600000000 ] - [ -0.0000673300000000, -0.0000388700000000, 0.0007132600000000 ] - [ 0.0000673300000000, -0.0000388700000000, 0.0007132600000000 ] - [ -0.0005527600000000, 0.0003191400000000, -0.0027984500000000 ] - [ 0.0005527600000000, 0.0003191400000000, -0.0027984500000000 ] - [ 0.0000000000000000, -0.0006382700000000, -0.0027984500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005014800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0226305300000000 ] - [ 0.0000000000000000, 0.0004054500000000, -0.0015021100000000 ] - [ -0.0003511300000000, -0.0002027200000000, -0.0015021100000000 ] - [ 0.0003511300000000, -0.0002027200000000, -0.0015021100000000 ] - [ -0.0066103600000000, 0.0038164900000000, 0.0036110300000000 ] - [ 0.0066103600000000, 0.0038164900000000, 0.0036110300000000 ] - [ 0.0000000000000000, -0.0076329900000000, 0.0036110300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010031500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0049071500000000, -0.0050513600000000, -0.0035266000000000 ] - [ -0.0049573200000000, 0.0050963300000000, 0.0035805100000000 ] - [ -0.0017528000000000, -0.0000038500000000, 0.0000106900000000 ] - [ 0.0038558900000000, 0.0000063200000000, 0.0000013800000000 ] - [ -0.0013429200000000, -0.0017398200000000, 0.0036228300000000 ] - [ -0.0013254000000000, 0.0017358500000000, -0.0035840200000000 ] - [ -0.0007488700000000, -0.0000015000000000, 0.0000091500000000 ] - [ 0.0016758100000000, 0.0000015100000000, 0.0000120800000000 ] - [ 0.0082867800000000, -0.0001323000000000, -0.0001037000000000 ] - [ -0.0019426700000000, -0.0000085300000000, 0.0000003200000000 ] - [ -0.0033446900000000, 0.0065877100000000, -0.0009057900000000 ] - [ -0.0033435900000000, -0.0065924700000000, 0.0008911400000000 ] - [ -0.0017465800000000, 0.0009059000000000, -0.0009446300000000 ] - [ 0.0024123300000000, -0.0042855900000000, 0.0044476100000000 ] - [ 0.0020061800000000, -0.0011798200000000, -0.0001764200000000 ] - [ -0.0019009500000000, 0.0015347300000000, 0.0004269200000000 ] - [ 0.0024091300000000, 0.0042780100000000, -0.0044464100000000 ] - [ -0.0017567900000000, -0.0009155400000000, 0.0009510300000000 ] - [ 0.0020190900000000, 0.0011679400000000, 0.0001609300000000 ] - [ -0.0019150000000000, -0.0015374100000000, -0.0004055100000000 ] - [ 0.0239455300000000, 0.0089986300000000, -0.0133483700000000 ] - [ -0.0076788600000000, 0.0003937600000000, -0.0011783400000000 ] - [ -0.0005392400000000, 0.0008075900000000, 0.0001623200000000 ] - [ 0.0005437500000000, -0.0006365900000000, -0.0002704500000000 ] - [ 0.0247725100000000, -0.0095640100000000, 0.0142562600000000 ] - [ -0.0076803900000000, -0.0003814600000000, 0.0011687700000000 ] - [ 0.0005179900000000, 0.0006702400000000, 0.0002796400000000 ] - [ -0.0005494200000000, -0.0008071100000000, -0.0001586500000000 ] - [ -0.0025139800000000, -0.0018951000000000, -0.0046072900000000 ] - [ -0.0025122000000000, 0.0019023600000000, 0.0046243000000000 ] - [ -0.0001742600000000, 0.0000040200000000, -0.0000003900000000 ] - [ 0.0007525600000000, 0.0000100500000000, 0.0000022600000000 ] - [ 0.0254063800000000, -0.0098472600000000, 0.0159343600000000 ] - [ -0.0073071700000000, -0.0014201900000000, 0.0003329500000000 ] - [ 0.0012627700000000, 0.0012004000000000, 0.0002114000000000 ] - [ -0.0012737600000000, -0.0015987300000000, -0.0001054700000000 ] - [ 0.0036684500000000, -0.0035575100000000, -0.0034576900000000 ] - [ -0.0022329500000000, 0.0006997900000000, 0.0002231700000000 ] - [ -0.0008664300000000, 0.0013829600000000, -0.0008447000000000 ] - [ 0.0007879400000000, -0.0013461300000000, 0.0005763800000000 ] - [ 0.0097986900000000, -0.0000103500000000, -0.0000118300000000 ] - [ -0.0032576700000000, -0.0000063900000000, 0.0000044900000000 ] - [ -0.0001657400000000, 0.0015840600000000, -0.0003461400000000 ] - [ -0.0001617200000000, -0.0016023700000000, 0.0003586300000000 ] - [ -0.0032002400000000, 0.0061042000000000, -0.0001019300000000 ] - [ -0.0032008300000000, -0.0060934500000000, 0.0001255000000000 ] - [ 0.0082148200000000, 0.0001450300000000, 0.0001068600000000 ] - [ -0.0040592100000000, 0.0000099800000000, 0.0000076200000000 ] - [ 0.0036307600000000, 0.0035430100000000, 0.0034747300000000 ] - [ -0.0022458300000000, -0.0006927500000000, -0.0002158500000000 ] - [ 0.0007746500000000, 0.0013519600000000, -0.0005674500000000 ] - [ -0.0008797600000000, -0.0013705400000000, 0.0008592900000000 ] - [ -0.0073138000000000, 0.0014008200000000, -0.0003089500000000 ] - [ 0.0262346800000000, 0.0104866100000000, -0.0167969600000000 ] - [ 0.0012328700000000, -0.0012299400000000, -0.0002032300000000 ] - [ -0.0012924200000000, 0.0016069300000000, 0.0001173800000000 ] - [ 0.0184843700000000, 0.0040228800000000, 0.0101282900000000 ] - [ 0.0185724800000000, -0.0039895200000000, -0.0102347700000000 ] - [ -0.0004223400000000, 0.0000022300000000, 0.0000001100000000 ] - [ 0.0018377500000000, -0.0000125700000000, -0.0000026000000000 ] - [ -0.0051886500000000, -0.0006779300000000, 0.0209172200000000 ] - [ 0.0036937000000000, -0.0000314200000000, -0.0025183400000000 ] - [ -0.0008445200000000, -0.0012439100000000, 0.0002101300000000 ] - [ 0.0007695400000000, 0.0011586800000000, 0.0001809900000000 ] - [ -0.0051938600000000, 0.0006707800000000, -0.0208937000000000 ] - [ 0.0036772300000000, 0.0000225300000000, 0.0025282300000000 ] - [ 0.0007620400000000, -0.0011620100000000, -0.0001822700000000 ] - [ -0.0008608000000000, 0.0012345000000000, -0.0002259500000000 ] - [ -0.0022065200000000, -0.0188654700000000, 0.0061257700000000 ] - [ 0.0033559300000000, 0.0021863800000000, -0.0009812300000000 ] - [ -0.0047728400000000, -0.0065122700000000, -0.0040389100000000 ] - [ 0.0057235800000000, 0.0022402100000000, 0.0012522400000000 ] - [ 0.0033487600000000, -0.0021720900000000, 0.0009717600000000 ] - [ -0.0022193800000000, 0.0188971700000000, -0.0061578300000000 ] - [ -0.0046762000000000, 0.0065249600000000, 0.0040404900000000 ] - [ 0.0057466600000000, -0.0022600200000000, -0.0012765800000000 ] - [ -0.0063590600000000, -0.0000069100000000, -0.0000533700000000 ] - [ 0.0027756400000000, 0.0000067800000000, 0.0000000400000000 ] - [ 0.0003186300000000, -0.0033163900000000, 0.0027441000000000 ] - [ 0.0003208600000000, 0.0033316400000000, -0.0027385300000000 ] - [ 0.0180541300000000, 0.0112086500000000, -0.0002775800000000 ] - [ 0.0181424700000000, -0.0112901600000000, 0.0002942100000000 ] - [ 0.0007563000000000, 0.0000029100000000, -0.0000271300000000 ] - [ -0.0013860400000000, -0.0000471600000000, -0.0000286400000000 ] - [ -0.0010173200000000, 0.0029241500000000, -0.0006239100000000 ] - [ -0.0010295200000000, -0.0029352800000000, 0.0005606100000000 ] - [ 0.0024994100000000, 0.0000025200000000, -0.0000248200000000 ] - [ -0.0060978100000000, 0.0000014400000000, -0.0000288000000000 ] - [ -0.0074980800000000, -0.0000086000000000, 0.0000256900000000 ] - [ 0.0029191600000000, 0.0000004600000000, -0.0000097200000000 ] - [ 0.0000480700000000, -0.0016557400000000, 0.0003420500000000 ] - [ 0.0000509900000000, 0.0016575800000000, -0.0003584800000000 ] - [ 0.0096279900000000, -0.0091369600000000, -0.0065817800000000 ] - [ 0.0097106600000000, 0.0092284000000000, 0.0066328600000000 ] - [ -0.0062353100000000, 0.0000248300000000, -0.0000264000000000 ] - [ 0.0024867100000000, -0.0000048400000000, -0.0000067200000000 ] - [ -0.1528607400000000, -0.0001251600000000, -0.0000313700000000 ] - [ 0.0078747200000000, 0.0000016400000000, 0.0000070300000000 ] - [ -0.0002026000000000, -0.0046657300000000, -0.0020263700000000 ] - [ -0.0002040200000000, 0.0046618300000000, 0.0020402800000000 ] - [ 0.0015171600000000, -0.0018524100000000, 0.0014809600000000 ] - [ 0.0015113900000000, 0.0018542800000000, -0.0014671500000000 ] - [ -0.0016960000000000, -0.0000003600000000, 0.0000109300000000 ] - [ 0.0022663300000000, -0.0000031600000000, 0.0000048200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0031805900000000, -0.0018363100000000, 0.0025480900000000 ] - [ 0.0031805900000000, -0.0018363100000000, 0.0025480900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003229200000000 ] - [ 0.0000000000000000, 0.0036726300000000, 0.0025480900000000 ] - [ 0.0019957400000000, 0.0011522400000000, -0.0038725100000000 ] - [ -0.0019957400000000, 0.0011522400000000, -0.0038725100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004698600000000 ] - [ 0.0000000000000000, -0.0023044900000000, -0.0038725100000000 ] - [ 0.0000000000000000, 0.0160246500000000, 0.0199539900000000 ] - [ 0.0000000000000000, -0.0002750800000000, 0.0010593700000000 ] - [ -0.0027104500000000, 0.0047322200000000, 0.0012081900000000 ] - [ 0.0027104500000000, 0.0047322200000000, 0.0012081900000000 ] - [ 0.0002004900000000, -0.0001157500000000, -0.0019450900000000 ] - [ 0.0000045200000000, 0.0027760300000000, -0.0052292200000000 ] - [ -0.0024018500000000, -0.0013919300000000, -0.0052292200000000 ] - [ 0.0008905700000000, -0.0005141700000000, -0.0013129500000000 ] - [ -0.0000045200000000, 0.0027760300000000, -0.0052292200000000 ] - [ -0.0002004900000000, -0.0001157500000000, -0.0019450900000000 ] - [ 0.0024018500000000, -0.0013919300000000, -0.0052292200000000 ] - [ -0.0008905700000000, -0.0005141700000000, -0.0013129500000000 ] - [ -0.0138777500000000, -0.0080123200000000, 0.0199539900000000 ] - [ -0.0054534500000000, -0.0000187900000000, 0.0012081900000000 ] - [ 0.0002382300000000, 0.0001375400000000, 0.0010593700000000 ] - [ -0.0027430000000000, -0.0047134300000000, 0.0012081900000000 ] - [ 0.0138777500000000, -0.0080123200000000, 0.0199539900000000 ] - [ 0.0054534500000000, -0.0000187900000000, 0.0012081900000000 ] - [ 0.0027430000000000, -0.0047134300000000, 0.0012081900000000 ] - [ -0.0002382300000000, 0.0001375400000000, 0.0010593700000000 ] - [ -0.0024063700000000, -0.0013841000000000, -0.0052292200000000 ] - [ 0.0024063700000000, -0.0013841000000000, -0.0052292200000000 ] - [ 0.0000000000000000, 0.0002315100000000, -0.0019450900000000 ] - [ 0.0000000000000000, 0.0010283400000000, -0.0013129500000000 ] - [ 0.0154431900000000, -0.0089161300000000, 0.0200907600000000 ] - [ 0.0052308000000000, -0.0000161500000000, 0.0004504400000000 ] - [ 0.0026293800000000, -0.0045219400000000, 0.0004504400000000 ] - [ -0.0001521100000000, 0.0000878200000000, 0.0006199100000000 ] - [ -0.0028927300000000, -0.0016701200000000, -0.0071641900000000 ] - [ 0.0004027400000000, -0.0007978700000000, -0.0009690900000000 ] - [ -0.0001122500000000, -0.0000648100000000, -0.0014541800000000 ] - [ -0.0004896100000000, 0.0007477200000000, -0.0009690900000000 ] - [ 0.0000000000000000, 0.0033402300000000, -0.0071641900000000 ] - [ 0.0000000000000000, 0.0001296100000000, -0.0014541800000000 ] - [ 0.0008923500000000, 0.0000501600000000, -0.0009690900000000 ] - [ -0.0008923500000000, 0.0000501600000000, -0.0009690900000000 ] - [ -0.0026014200000000, 0.0045380800000000, 0.0004504400000000 ] - [ 0.0026014200000000, 0.0045380800000000, 0.0004504400000000 ] - [ 0.0000000000000000, 0.0178322700000000, 0.0200907600000000 ] - [ 0.0000000000000000, -0.0001756500000000, 0.0006199100000000 ] - [ 0.0028927300000000, -0.0016701200000000, -0.0071641900000000 ] - [ -0.0004027400000000, -0.0007978700000000, -0.0009690900000000 ] - [ 0.0004896100000000, 0.0007477200000000, -0.0009690900000000 ] - [ 0.0001122500000000, -0.0000648100000000, -0.0014541800000000 ] - [ -0.0052308000000000, -0.0000161500000000, 0.0004504400000000 ] - [ -0.0154431900000000, -0.0089161300000000, 0.0200907600000000 ] - [ -0.0026293800000000, -0.0045219400000000, 0.0004504400000000 ] - [ 0.0001521100000000, 0.0000878200000000, 0.0006199100000000 ] - [ 0.0148204100000000, 0.0061827700000000, 0.0059828400000000 ] - [ -0.0148204100000000, 0.0061827700000000, 0.0059828400000000 ] - [ 0.0000000000000000, 0.0017398400000000, 0.0015731700000000 ] - [ 0.0000000000000000, -0.0016802000000000, 0.0011938800000000 ] - [ 0.0065734000000000, -0.0037951600000000, 0.0190419800000000 ] - [ -0.0014994900000000, 0.0009287500000000, 0.0016789500000000 ] - [ -0.0015540700000000, 0.0008342200000000, 0.0016789500000000 ] - [ 0.0007191500000000, -0.0004152000000000, -0.0002950800000000 ] - [ -0.0065734000000000, -0.0037951600000000, 0.0190419800000000 ] - [ 0.0014994900000000, 0.0009287500000000, 0.0016789500000000 ] - [ -0.0007191500000000, -0.0004152000000000, -0.0002950800000000 ] - [ 0.0015540700000000, 0.0008342200000000, 0.0016789500000000 ] - [ 0.0020557700000000, -0.0159262400000000, 0.0059828400000000 ] - [ -0.0015067500000000, -0.0008699200000000, 0.0015731700000000 ] - [ -0.0127646400000000, 0.0097434700000000, 0.0059828400000000 ] - [ 0.0014551000000000, 0.0008401000000000, 0.0011938800000000 ] - [ 0.0015067500000000, -0.0008699200000000, 0.0015731700000000 ] - [ -0.0020557700000000, -0.0159262400000000, 0.0059828400000000 ] - [ 0.0127646400000000, 0.0097434700000000, 0.0059828400000000 ] - [ -0.0014551000000000, 0.0008401000000000, 0.0011938800000000 ] - [ 0.0000000000000000, 0.0075903100000000, 0.0190419800000000 ] - [ 0.0000000000000000, 0.0008304000000000, -0.0002950800000000 ] - [ -0.0000545800000000, -0.0017629800000000, 0.0016789500000000 ] - [ 0.0000545800000000, -0.0017629800000000, 0.0016789500000000 ] - [ -0.0115598900000000, -0.0066741000000000, -0.0104194400000000 ] - [ 0.0115598900000000, -0.0066741000000000, -0.0104194400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023617700000000 ] - [ 0.0000000000000000, 0.0133482100000000, -0.0104194400000000 ] - [ 0.0014802500000000, 0.0008546200000000, 0.0044515800000000 ] - [ -0.0014802500000000, 0.0008546200000000, 0.0044515800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013117800000000 ] - [ 0.0000000000000000, -0.0017092400000000, 0.0044515800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0226353300000000 ] - [ 0.0000000000000000, 0.0004332700000000, 0.0014986400000000 ] - [ -0.0003752300000000, -0.0002166400000000, 0.0014986400000000 ] - [ 0.0003752300000000, -0.0002166400000000, 0.0014986400000000 ] - [ -0.0069182500000000, 0.0039942500000000, -0.0036009100000000 ] - [ 0.0069182500000000, 0.0039942500000000, -0.0036009100000000 ] - [ 0.0000000000000000, -0.0079885000000000, -0.0036009100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010010400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1691864100000000 ] - [ 0.0000000000000000, 0.0023448800000000, -0.0052681900000000 ] - [ -0.0020307200000000, -0.0011724400000000, -0.0052681900000000 ] - [ 0.0020307200000000, -0.0011724400000000, -0.0052681900000000 ] - [ -0.0014827900000000, 0.0008560900000000, 0.0057593100000000 ] - [ 0.0014827900000000, 0.0008560900000000, 0.0057593100000000 ] - [ 0.0000000000000000, -0.0017121800000000, 0.0057593100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026419600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0031833000000000, 0.0018378800000000, -0.0025344200000000 ] - [ -0.0031833000000000, 0.0018378800000000, -0.0025344200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003062600000000 ] - [ 0.0000000000000000, -0.0036757600000000, -0.0025344200000000 ] - [ -0.0019889200000000, -0.0011483000000000, 0.0039038800000000 ] - [ 0.0019889200000000, -0.0011483000000000, 0.0039038800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004933700000000 ] - [ 0.0000000000000000, 0.0022966100000000, 0.0039038800000000 ] - [ 0.0000000000000000, -0.0151949600000000, -0.0195826000000000 ] - [ 0.0000000000000000, 0.0002655100000000, -0.0010533900000000 ] - [ 0.0027175300000000, -0.0047646700000000, -0.0012049100000000 ] - [ -0.0027175300000000, -0.0047646700000000, -0.0012049100000000 ] - [ -0.0001873500000000, 0.0001081700000000, 0.0019430900000000 ] - [ 0.0000049500000000, -0.0027898900000000, 0.0052258000000000 ] - [ 0.0024185900000000, 0.0013906600000000, 0.0052258000000000 ] - [ -0.0008836300000000, 0.0005101600000000, 0.0013144800000000 ] - [ -0.0000049500000000, -0.0027898900000000, 0.0052258000000000 ] - [ 0.0001873500000000, 0.0001081700000000, 0.0019430900000000 ] - [ -0.0024185900000000, 0.0013906600000000, 0.0052258000000000 ] - [ 0.0008836300000000, 0.0005101600000000, 0.0013144800000000 ] - [ 0.0131592200000000, 0.0075974800000000, -0.0195826000000000 ] - [ 0.0054851000000000, 0.0000288800000000, -0.0012049100000000 ] - [ -0.0002299400000000, -0.0001327500000000, -0.0010533900000000 ] - [ 0.0027675600000000, 0.0047357900000000, -0.0012049100000000 ] - [ -0.0131592200000000, 0.0075974800000000, -0.0195826000000000 ] - [ -0.0054851000000000, 0.0000288800000000, -0.0012049100000000 ] - [ -0.0027675600000000, 0.0047357900000000, -0.0012049100000000 ] - [ 0.0002299400000000, -0.0001327500000000, -0.0010533900000000 ] - [ 0.0024136400000000, 0.0013992300000000, 0.0052258000000000 ] - [ -0.0024136400000000, 0.0013992300000000, 0.0052258000000000 ] - [ 0.0000000000000000, -0.0002163300000000, 0.0019430900000000 ] - [ 0.0000000000000000, -0.0010203300000000, 0.0013144800000000 ] - [ -0.0160812200000000, 0.0092845000000000, -0.0205161200000000 ] - [ -0.0052123400000000, 0.0000050800000000, -0.0004368300000000 ] - [ -0.0026105700000000, 0.0045114800000000, -0.0004368300000000 ] - [ 0.0001648100000000, -0.0000951500000000, -0.0006120500000000 ] - [ 0.0028741200000000, 0.0016593700000000, 0.0071676700000000 ] - [ -0.0003851600000000, 0.0008075000000000, 0.0009853300000000 ] - [ 0.0001255800000000, 0.0000725000000000, 0.0014709200000000 ] - [ 0.0005067400000000, -0.0007373000000000, 0.0009853300000000 ] - [ 0.0000000000000000, -0.0033187500000000, 0.0071676700000000 ] - [ 0.0000000000000000, -0.0001450100000000, 0.0014709200000000 ] - [ -0.0008918900000000, -0.0000701900000000, 0.0009853300000000 ] - [ 0.0008918900000000, -0.0000701900000000, 0.0009853300000000 ] - [ 0.0026017800000000, -0.0045165600000000, -0.0004368300000000 ] - [ -0.0026017800000000, -0.0045165600000000, -0.0004368300000000 ] - [ 0.0000000000000000, -0.0185690000000000, -0.0205161200000000 ] - [ 0.0000000000000000, 0.0001903100000000, -0.0006120500000000 ] - [ -0.0028741200000000, 0.0016593700000000, 0.0071676700000000 ] - [ 0.0003851600000000, 0.0008075000000000, 0.0009853300000000 ] - [ -0.0005067400000000, -0.0007373000000000, 0.0009853300000000 ] - [ -0.0001255800000000, 0.0000725000000000, 0.0014709200000000 ] - [ 0.0052123400000000, 0.0000050800000000, -0.0004368300000000 ] - [ 0.0160812200000000, 0.0092845000000000, -0.0205161200000000 ] - [ 0.0026105700000000, 0.0045114800000000, -0.0004368300000000 ] - [ -0.0001648100000000, -0.0000951500000000, -0.0006120500000000 ] - [ -0.0148516600000000, -0.0061892900000000, -0.0059763500000000 ] - [ 0.0148516600000000, -0.0061892900000000, -0.0059763500000000 ] - [ 0.0000000000000000, -0.0017445000000000, -0.0015708800000000 ] - [ 0.0000000000000000, 0.0016698000000000, -0.0011919700000000 ] - [ -0.0064176600000000, 0.0037052400000000, -0.0189837200000000 ] - [ 0.0015083600000000, -0.0009365800000000, -0.0016973200000000 ] - [ 0.0015652800000000, -0.0008379900000000, -0.0016973200000000 ] - [ -0.0007083200000000, 0.0004089500000000, 0.0002869700000000 ] - [ 0.0064176600000000, 0.0037052400000000, -0.0189837200000000 ] - [ -0.0015083600000000, -0.0009365800000000, -0.0016973200000000 ] - [ 0.0007083200000000, 0.0004089500000000, 0.0002869700000000 ] - [ -0.0015652800000000, -0.0008379900000000, -0.0016973200000000 ] - [ -0.0020657500000000, 0.0159565600000000, -0.0059763500000000 ] - [ 0.0015107800000000, 0.0008722500000000, -0.0015708800000000 ] - [ 0.0127859100000000, -0.0097672700000000, -0.0059763500000000 ] - [ -0.0014460900000000, -0.0008349000000000, -0.0011919700000000 ] - [ -0.0015107800000000, 0.0008722500000000, -0.0015708800000000 ] - [ 0.0020657500000000, 0.0159565600000000, -0.0059763500000000 ] - [ -0.0127859100000000, -0.0097672700000000, -0.0059763500000000 ] - [ 0.0014460900000000, -0.0008349000000000, -0.0011919700000000 ] - [ 0.0000000000000000, -0.0074104800000000, -0.0189837200000000 ] - [ 0.0000000000000000, -0.0008179000000000, 0.0002869700000000 ] - [ 0.0000569200000000, 0.0017745700000000, -0.0016973200000000 ] - [ -0.0000569200000000, 0.0017745700000000, -0.0016973200000000 ] - [ 0.0115942700000000, 0.0066939500000000, 0.0103896300000000 ] - [ -0.0115942700000000, 0.0066939500000000, 0.0103896300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023124700000000 ] - [ 0.0000000000000000, -0.0133879100000000, 0.0103896300000000 ] - [ -0.0014857500000000, -0.0008578000000000, -0.0045034800000000 ] - [ 0.0014857500000000, -0.0008578000000000, -0.0045034800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013686400000000 ] - [ 0.0000000000000000, 0.0017155900000000, -0.0045034800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0229209200000000 ] - [ 0.0000000000000000, -0.0004346300000000, -0.0015133900000000 ] - [ 0.0003764000000000, 0.0002173100000000, -0.0015133900000000 ] - [ -0.0003764000000000, 0.0002173100000000, -0.0015133900000000 ] - [ 0.0069332200000000, -0.0040029000000000, 0.0035580100000000 ] - [ -0.0069332200000000, -0.0040029000000000, 0.0035580100000000 ] - [ 0.0000000000000000, 0.0080057900000000, 0.0035580100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009826900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1694981600000000 ] - [ 0.0000000000000000, -0.0023516100000000, 0.0052865000000000 ] - [ 0.0020365500000000, 0.0011758000000000, 0.0052865000000000 ] - [ -0.0020365500000000, 0.0011758000000000, 0.0052865000000000 ] - [ 0.0014674200000000, -0.0008472100000000, -0.0057368100000000 ] - [ -0.0014674200000000, -0.0008472100000000, -0.0057368100000000 ] - [ 0.0000000000000000, 0.0016944300000000, -0.0057368100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026321400000000 ]