# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a1c4ba8-2803-4957-b68c-ec5a7ec8da4d/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 Re(AgCl3)2 / R-3 (148) / materials id 23472](https://mdr.nims.go.jp/datasets/aed5e6b5-31d9-4a11-83df-993143eaaad8) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.235405953333336, 1.867962566666665, 5.466546533333328 ] # a - [ -3.235406016666663, 1.867962466666665, 5.466546533333328 ] # b - [ 0.000000063333337, -3.735925033333335, 5.466546533333328 ] # c points: - symbol: Cl # 1 coordinates: [ 0.146626070000000, 0.377127980000000, 0.733665930000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.733665930000000, 0.146626070000000, 0.377127980000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.377127980000000, 0.733665930000000, 0.146626070000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.622872020000000, 0.266334070000001, 0.853373920000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.266334070000000, 0.853373920000001, 0.622872020000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.853373920000000, 0.622872020000001, 0.266334070000000 ] mass: 35.453000 - symbol: Ag # 7 coordinates: [ 0.766674620000000, 0.766674610000000, 0.766674620000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.233325380000000, 0.233325380000001, 0.233325380000000 ] mass: 107.868200 - symbol: Re # 9 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.154540109605074, 0.089223777283202, 0.060976949761750 ] # a* - [ -0.154540112362804, 0.089223772043515, 0.060976949761750 ] # b* - [ 0.000000002757730, -0.178447549326717, 0.060976949761750 ] # c*unit_cell: lattice: - [ 6.470811970000000, 0.000000100000000, 0.000000000000000 ] # a - [ -3.235406080000000, 5.603887500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.399639600000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.060819410000000, 0.352140730000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.647859270000000, 0.708678680000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.291321320000000, 0.939180590000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.375345350000000, 0.394152750000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.018807400000000, 0.624654650000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.605847250000000, 0.981192600000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.727486080000000, 0.685474070000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.314525930000000, 0.042012010000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.957987990000000, 0.272513920000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.042012010000000, 0.727486080000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.685474070000000, 0.957987990000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.272513920000000, 0.314525930000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.394152750000000, 0.018807400000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.981192600000000, 0.375345350000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.624654650000000, 0.605847250000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.708678680000000, 0.060819410000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.352140730000000, 0.291321320000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.939180590000000, 0.647859270000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 6 - symbol: Ag # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.100007950000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233325380000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.433341280000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.566658720000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766674620000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899992050000000 ] mass: 107.868200 reduced_to: 20 - symbol: Re # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 186.207000 reduced_to: 25supercell: lattice: - [ 12.941623939999999, 0.000000200000000, 0.000000000000000 ] # a - [ -6.470812160000000, 11.207775000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.399639600000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.030409705000000, 0.176070365000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.530409705000000, 0.176070365000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.030409705000000, 0.676070365000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.530409705000000, 0.676070365000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.323929635000000, 0.354339340000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.823929635000000, 0.354339340000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.323929635000000, 0.854339340000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.823929635000000, 0.854339340000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.145660660000000, 0.469590295000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.645660660000000, 0.469590295000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.145660660000000, 0.969590295000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.645660660000000, 0.969590295000000, 0.085806660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.187672675000000, 0.197076375000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.687672675000000, 0.197076375000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.187672675000000, 0.697076375000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.687672675000000, 0.697076375000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.009403700000000, 0.312327325000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.509403700000000, 0.312327325000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.009403700000000, 0.812327325000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.509403700000000, 0.812327325000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.302923625000000, 0.490596300000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.802923625000000, 0.490596300000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.302923625000000, 0.990596300000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.802923625000000, 0.990596300000000, 0.247526670000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.363743040000000, 0.342737035000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 26 coordinates: [ 0.863743040000000, 0.342737035000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 27 coordinates: [ 0.363743040000000, 0.842737035000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 28 coordinates: [ 0.863743040000000, 0.842737035000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 29 coordinates: [ 0.157262965000000, 0.021006005000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 30 coordinates: [ 0.657262965000000, 0.021006005000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 31 coordinates: [ 0.157262965000000, 0.521006005000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 32 coordinates: [ 0.657262965000000, 0.521006005000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 33 coordinates: [ 0.478993995000000, 0.136256960000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 34 coordinates: [ 0.978993995000000, 0.136256960000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 35 coordinates: [ 0.478993995000000, 0.636256960000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 36 coordinates: [ 0.978993995000000, 0.636256960000000, 0.419139990000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 37 coordinates: [ 0.021006005000000, 0.363743040000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 38 coordinates: [ 0.521006005000000, 0.363743040000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 39 coordinates: [ 0.021006005000000, 0.863743040000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 40 coordinates: [ 0.521006005000000, 0.863743040000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 41 coordinates: [ 0.342737035000000, 0.478993995000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 42 coordinates: [ 0.842737035000000, 0.478993995000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 43 coordinates: [ 0.342737035000000, 0.978993995000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 44 coordinates: [ 0.842737035000000, 0.978993995000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 45 coordinates: [ 0.136256960000000, 0.157262965000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 46 coordinates: [ 0.636256960000000, 0.157262965000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 47 coordinates: [ 0.136256960000000, 0.657262965000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 48 coordinates: [ 0.636256960000000, 0.657262965000000, 0.580860010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 49 coordinates: [ 0.197076375000000, 0.009403700000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 50 coordinates: [ 0.697076375000000, 0.009403700000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 51 coordinates: [ 0.197076375000000, 0.509403700000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 52 coordinates: [ 0.697076375000000, 0.509403700000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 53 coordinates: [ 0.490596300000000, 0.187672675000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 54 coordinates: [ 0.990596300000000, 0.187672675000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 55 coordinates: [ 0.490596300000000, 0.687672675000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 56 coordinates: [ 0.990596300000000, 0.687672675000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 57 coordinates: [ 0.312327325000000, 0.302923625000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 58 coordinates: [ 0.812327325000000, 0.302923625000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 59 coordinates: [ 0.312327325000000, 0.802923625000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 60 coordinates: [ 0.812327325000000, 0.802923625000000, 0.752473330000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 61 coordinates: [ 0.354339340000000, 0.030409705000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 62 coordinates: [ 0.854339340000000, 0.030409705000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 63 coordinates: [ 0.354339340000000, 0.530409705000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 64 coordinates: [ 0.854339340000000, 0.530409705000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 65 coordinates: [ 0.176070365000000, 0.145660660000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 66 coordinates: [ 0.676070365000000, 0.145660660000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 67 coordinates: [ 0.176070365000000, 0.645660660000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 68 coordinates: [ 0.676070365000000, 0.645660660000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 69 coordinates: [ 0.469590295000000, 0.323929635000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 70 coordinates: [ 0.969590295000000, 0.323929635000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 71 coordinates: [ 0.469590295000000, 0.823929635000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 72 coordinates: [ 0.969590295000000, 0.823929635000000, 0.914193340000000 ] mass: 35.453000 reduced_to: 21 - symbol: Ag # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.100007950000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.100007950000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.100007950000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.100007950000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233325380000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.233325380000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.233325380000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233325380000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.433341280000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.433341280000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.433341280000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.433341280000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.566658720000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.566658720000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.566658720000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.566658720000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766674620000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.766674620000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.766674620000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766674620000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.899992050000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.899992050000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.899992050000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.899992050000000 ] mass: 107.868200 reduced_to: 77 - symbol: Re # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 186.207000 reduced_to: 97born_effective_charge:- # 1 (Cl) - [ -1.421303500000000, -0.759365540000000, -0.375967800000000 ] - [ 0.552969110000000, -2.744479630000000, -2.543620050000000 ] - [ 0.032190020000000, -0.481239890000000, -0.670055550000000 ]- # 2 (Cl) - [ -2.503057871752325, -1.177520286375154, 2.390823480728570 ] - [ 0.134814360512291, -1.662725258247674, 0.946212362546430 ] - [ 0.400670959948133, 0.268497319448118, -0.670055550000000 ]- # 3 (Cl) - [ -2.324313320297863, -0.031616145907492, -2.014855680728570 ] - [ 1.280718501160844, -1.841469809702139, 1.597407687453571 ] - [ -0.432860979948130, 0.212742570551881, -0.670055549999998 ]- # 4 (Cl) - [ -2.324313320297863, -0.031616145907492, -2.014855680728570 ] - [ 1.280718501160844, -1.841469809702139, 1.597407687453571 ] - [ -0.432860979948130, 0.212742570551881, -0.670055549999998 ]- # 5 (Cl) - [ -2.503057871752325, -1.177520286375154, 2.390823480728570 ] - [ 0.134814360512291, -1.662725258247674, 0.946212362546430 ] - [ 0.400670959948133, 0.268497319448118, -0.670055550000000 ]- # 6 (Cl) - [ -1.421303500000000, -0.759365540000000, -0.375967800000000 ] - [ 0.552969110000000, -2.744479630000000, -2.543620050000001 ] - [ 0.032190020000000, -0.481239890000000, -0.670055550000000 ]- # 7 (Ag) - [ 1.284599670000000, -1.536936260000000, 0.000000000000000 ] - [ 1.536936270000000, 1.284599680000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.696482540000000 ]- # 8 (Ag) - [ 1.284599670000000, -1.536936260000000, 0.000000000000000 ] - [ 1.536936270000000, 1.284599680000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.696482540000000 ]- # 9 (Re) - [ 9.928150029999999, 7.010876489999998, -0.000000000000000 ] - [ -7.010876490000002, 9.928150010000000, -0.000000000000000 ] - [ 0.000000000000001, -0.000000000000000, 2.627368220000000 ]dielectric_constant: - [ 129.875953559999999, -0.035803000000000, 0.000000000000000 ] - [ 0.035803010000000, 129.875953559999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 16.048998770000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000001545401, 0.0000000000000000 ] forces: - [ -0.0578782900000000, -0.0199713500000000, -0.0126551400000000 ] - [ 0.0005346000000000, 0.0005756700000000, -0.0003615000000000 ] - [ 0.0003651800000000, 0.0002659200000000, -0.0003845200000000 ] - [ 0.0000199900000000, 0.0002381500000000, -0.0006712700000000 ] - [ 0.0046189800000000, 0.0051555400000000, 0.0007189100000000 ] - [ 0.0027361200000000, -0.0004807700000000, -0.0011345200000000 ] - [ -0.0003505100000000, 0.0001545400000000, -0.0005870800000000 ] - [ -0.0005431800000000, 0.0005701800000000, -0.0004252600000000 ] - [ -0.0016712000000000, -0.0015421000000000, -0.0007803800000000 ] - [ 0.0003005600000000, -0.0005367300000000, -0.0003611200000000 ] - [ 0.0015536700000000, -0.0018139900000000, -0.0002132800000000 ] - [ 0.0029417000000000, 0.0003900100000000, -0.0004275500000000 ] - [ 0.0036296000000000, 0.0024763300000000, 0.0070444700000000 ] - [ -0.0002864400000000, 0.0005743200000000, 0.0003132800000000 ] - [ 0.0002432200000000, 0.0003208100000000, 0.0004703900000000 ] - [ 0.0000458100000000, 0.0001950600000000, 0.0005535000000000 ] - [ -0.0002013500000000, -0.0046510200000000, -0.0055776100000000 ] - [ 0.0008698000000000, 0.0003184000000000, 0.0004244200000000 ] - [ 0.0005727100000000, -0.0000715000000000, 0.0001801100000000 ] - [ 0.0007075700000000, -0.0000379200000000, 0.0003214400000000 ] - [ -0.0003362700000000, 0.0040939700000000, 0.0039083700000000 ] - [ -0.0005706800000000, -0.0004145900000000, 0.0004205300000000 ] - [ -0.0003050200000000, -0.0005825500000000, 0.0004907600000000 ] - [ -0.0004961500000000, 0.0013387100000000, -0.0013011900000000 ] - [ 0.0003698500000000, 0.0005841600000000, -0.0002938700000000 ] - [ 0.0001315400000000, 0.0004911300000000, -0.0004921600000000 ] - [ 0.0006605700000000, 0.0005844700000000, -0.0002467300000000 ] - [ 0.0002550300000000, 0.0002891300000000, -0.0004403400000000 ] - [ -0.0005007900000000, 0.0001644200000000, -0.0003411900000000 ] - [ -0.0007915500000000, 0.0001158100000000, -0.0002405800000000 ] - [ -0.0003113300000000, 0.0001678500000000, -0.0004969200000000 ] - [ -0.0006886500000000, 0.0000986600000000, -0.0004036200000000 ] - [ 0.0001612000000000, -0.0004543300000000, -0.0003220300000000 ] - [ 0.0001477600000000, -0.0004495300000000, -0.0005001400000000 ] - [ 0.0001683700000000, -0.0004475700000000, -0.0002525800000000 ] - [ 0.0001131000000000, -0.0006680300000000, -0.0004232300000000 ] - [ -0.0002280400000000, 0.0006273800000000, 0.0003023500000000 ] - [ -0.0002292700000000, 0.0005768100000000, 0.0004235800000000 ] - [ -0.0002160800000000, 0.0005935400000000, 0.0003158700000000 ] - [ -0.0001195800000000, 0.0005730700000000, 0.0003763400000000 ] - [ 0.0005775700000000, -0.0001383000000000, 0.0003175500000000 ] - [ 0.0004575100000000, -0.0001284600000000, 0.0003831600000000 ] - [ 0.0006384200000000, -0.0000966900000000, 0.0004186400000000 ] - [ 0.0005829900000000, -0.0001671500000000, 0.0004357800000000 ] - [ -0.0005358200000000, -0.0003932200000000, 0.0003382800000000 ] - [ -0.0001691600000000, -0.0004004300000000, 0.0004705500000000 ] - [ -0.0004803500000000, -0.0004989000000000, 0.0001892300000000 ] - [ -0.0003664700000000, -0.0004785200000000, 0.0002947000000000 ] - [ 0.0001626600000000, 0.0002277200000000, -0.0006380800000000 ] - [ 0.0004003700000000, 0.0003252800000000, -0.0004436500000000 ] - [ 0.0002712700000000, 0.0003939400000000, -0.0004751800000000 ] - [ 0.0006319100000000, 0.0006648100000000, -0.0002777300000000 ] - [ -0.0006555300000000, -0.0000218900000000, -0.0006523400000000 ] - [ -0.0005530500000000, 0.0000337600000000, -0.0004213100000000 ] - [ -0.0005795400000000, 0.0002212800000000, -0.0002644000000000 ] - [ -0.0005588500000000, 0.0000427300000000, -0.0002731200000000 ] - [ -0.0000066500000000, -0.0005077600000000, -0.0005390300000000 ] - [ 0.0002820300000000, -0.0005460000000000, -0.0004056800000000 ] - [ 0.0001499800000000, -0.0006255800000000, -0.0004034200000000 ] - [ 0.0001993800000000, -0.0006941800000000, -0.0002482600000000 ] - [ -0.0001721800000000, 0.0005267000000000, 0.0004385100000000 ] - [ 0.0001050200000000, 0.0011801400000000, 0.0017582800000000 ] - [ -0.0001622200000000, 0.0006363100000000, 0.0003081400000000 ] - [ -0.0002832600000000, 0.0007721700000000, 0.0004426800000000 ] - [ 0.0016746400000000, -0.0003061300000000, -0.0010018400000000 ] - [ 0.0006296400000000, -0.0001592000000000, 0.0002663400000000 ] - [ 0.0006794300000000, 0.0000351800000000, 0.0004630800000000 ] - [ 0.0004436500000000, -0.0003476000000000, 0.0003986500000000 ] - [ -0.0007055200000000, -0.0005768500000000, 0.0003102400000000 ] - [ -0.0002330300000000, -0.0007546300000000, 0.0018686900000000 ] - [ -0.0004569200000000, -0.0005658900000000, 0.0003723400000000 ] - [ -0.0000264400000000, -0.0004039400000000, 0.0003980800000000 ] - [ -0.0001475100000000, 0.0004694100000000, 0.0010572800000000 ] - [ 0.0253072200000000, 0.0007638400000000, -0.0000162000000000 ] - [ 0.0003098400000000, 0.0001188400000000, 0.0008989300000000 ] - [ 0.0000718700000000, -0.0001047300000000, 0.0009158400000000 ] - [ 0.0001942200000000, -0.0002680900000000, -0.0009526900000000 ] - [ -0.0001088000000000, -0.0000240600000000, -0.0007463800000000 ] - [ -0.0002236600000000, 0.0004732300000000, -0.0011663500000000 ] - [ -0.0001738900000000, -0.0001931500000000, -0.0009108300000000 ] - [ 0.0001112800000000, 0.0001276000000000, 0.0009786300000000 ] - [ 0.0001086200000000, 0.0000325100000000, 0.0009635900000000 ] - [ 0.0000090300000000, -0.0000120500000000, 0.0009772100000000 ] - [ -0.0001078100000000, -0.0001315800000000, 0.0010227000000000 ] - [ 0.0000999500000000, 0.0000333600000000, -0.0010567200000000 ] - [ -0.0000890900000000, 0.0000870700000000, -0.0008519800000000 ] - [ 0.0000113200000000, -0.0000106300000000, -0.0010023300000000 ] - [ -0.0000786900000000, -0.0001770400000000, -0.0008914500000000 ] - [ 0.0000747600000000, -0.0000622600000000, 0.0007131100000000 ] - [ 0.0000234100000000, -0.0000986800000000, 0.0008399400000000 ] - [ -0.0000972800000000, 0.0001005900000000, 0.0007315100000000 ] - [ -0.0000148800000000, 0.0000211400000000, 0.0009897500000000 ] - [ 0.0001451400000000, 0.0001322500000000, -0.0007844600000000 ] - [ 0.0001237400000000, 0.0001188600000000, -0.0009435100000000 ] - [ -0.0000999700000000, -0.0001237200000000, -0.0009282000000000 ] - [ 0.0000028100000000, -0.0002167600000000, -0.0010268400000000 ] - [ 0.0200800400000000, 0.0124899300000000, 0.0088775500000000 ] - [ -0.0008700700000000, -0.0008596800000000, 0.0007449300000000 ] - [ -0.0011430900000000, 0.0009324900000000, -0.0001751100000000 ] - [ -0.0009084500000000, -0.0004425600000000, 0.0004422900000000 ] - [ 0.0003851700000000, 0.0000096000000000, 0.0003736400000000 ] - [ -0.0000779800000000, -0.0002738400000000, -0.0006593800000000 ] - [ 0.0000318600000000, -0.0001079100000000, 0.0003506200000000 ] - [ 0.0001733200000000, 0.0000482700000000, 0.0000954300000000 ] - [ -0.0002516600000000, 0.0002543600000000, 0.0013012200000000 ] - [ -0.0006032200000000, 0.0000633900000000, -0.0003875700000000 ] - [ 0.0002725500000000, 0.0000720800000000, 0.0000374200000000 ] - [ 0.0000958800000000, 0.0000971800000000, -0.0005710000000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000001545401, 0.0000000000000000 ] forces: - [ 0.0602681800000000, 0.0206531400000000, 0.0115224800000000 ] - [ 0.0003036400000000, 0.0003377100000000, -0.0004336300000000 ] - [ 0.0004436100000000, 0.0006260300000000, -0.0004004700000000 ] - [ 0.0008151700000000, 0.0007577100000000, -0.0000542200000000 ] - [ -0.0056141400000000, -0.0048153000000000, -0.0014535100000000 ] - [ -0.0040580000000000, 0.0007416200000000, 0.0004327500000000 ] - [ -0.0008093200000000, 0.0001298600000000, -0.0002455600000000 ] - [ -0.0006929600000000, -0.0002976300000000, -0.0002809000000000 ] - [ 0.0020404500000000, 0.0004306700000000, 0.0000538400000000 ] - [ 0.0000878200000000, -0.0006808600000000, -0.0003612800000000 ] - [ -0.0011661000000000, 0.0006294000000000, -0.0006256200000000 ] - [ -0.0026026800000000, -0.0016074600000000, -0.0003534600000000 ] - [ -0.0039370100000000, -0.0013701800000000, -0.0061695100000000 ] - [ -0.0001033000000000, 0.0006136200000000, 0.0004202000000000 ] - [ -0.0005939200000000, 0.0008304800000000, 0.0003280200000000 ] - [ -0.0004030700000000, 0.0010435300000000, 0.0002262700000000 ] - [ 0.0013995900000000, 0.0044242800000000, 0.0063662900000000 ] - [ 0.0003865400000000, -0.0005525100000000, 0.0003141700000000 ] - [ 0.0005494500000000, -0.0002086900000000, 0.0006755000000000 ] - [ 0.0005397100000000, -0.0001849200000000, 0.0003964900000000 ] - [ -0.0004463400000000, -0.0049906900000000, -0.0031748100000000 ] - [ -0.0002622100000000, -0.0004582400000000, 0.0003169800000000 ] - [ -0.0005375800000000, -0.0003057400000000, 0.0003420000000000 ] - [ -0.0003167800000000, -0.0023521100000000, 0.0020601300000000 ] - [ 0.0004400400000000, 0.0003239700000000, -0.0004065300000000 ] - [ 0.0006758800000000, 0.0004094500000000, -0.0002038400000000 ] - [ 0.0001390100000000, 0.0003579600000000, -0.0004593700000000 ] - [ 0.0006026700000000, 0.0006319600000000, -0.0003196200000000 ] - [ -0.0007001300000000, 0.0001056700000000, -0.0004125200000000 ] - [ -0.0003963200000000, 0.0001147900000000, -0.0004799700000000 ] - [ -0.0008973000000000, 0.0000484100000000, -0.0001779300000000 ] - [ -0.0004947100000000, 0.0001461600000000, -0.0003234000000000 ] - [ 0.0002248000000000, -0.0007331300000000, -0.0003839400000000 ] - [ 0.0002300500000000, -0.0007600400000000, -0.0002419100000000 ] - [ 0.0002057400000000, -0.0007172300000000, -0.0004567700000000 ] - [ 0.0002009900000000, -0.0004525500000000, -0.0003047700000000 ] - [ -0.0001005500000000, 0.0004988100000000, 0.0004126000000000 ] - [ -0.0001449400000000, 0.0005790600000000, 0.0002985500000000 ] - [ -0.0001608600000000, 0.0006563600000000, 0.0004527700000000 ] - [ -0.0002803900000000, 0.0006094200000000, 0.0003196300000000 ] - [ 0.0006026900000000, -0.0001438500000000, 0.0003957600000000 ] - [ 0.0007533700000000, -0.0000995600000000, 0.0003003800000000 ] - [ 0.0005356800000000, -0.0001220000000000, 0.0002971900000000 ] - [ 0.0006632400000000, -0.0000994000000000, 0.0003158900000000 ] - [ -0.0003181200000000, -0.0005489400000000, 0.0004341700000000 ] - [ -0.0006229800000000, -0.0005109600000000, 0.0002245100000000 ] - [ -0.0003714700000000, -0.0004226400000000, 0.0005142300000000 ] - [ -0.0004306000000000, -0.0004440000000000, 0.0004072100000000 ] - [ 0.0006773600000000, 0.0007609500000000, -0.0001806700000000 ] - [ 0.0004165700000000, 0.0005377500000000, -0.0003265800000000 ] - [ 0.0005452100000000, 0.0004560000000000, -0.0003414500000000 ] - [ 0.0001842200000000, 0.0002574100000000, -0.0004509500000000 ] - [ -0.0005546100000000, 0.0002730700000000, -0.0001356600000000 ] - [ -0.0006132800000000, 0.0002291500000000, -0.0003856100000000 ] - [ -0.0006309600000000, 0.0000115800000000, -0.0004677100000000 ] - [ -0.0006086000000000, 0.0002305100000000, -0.0004729100000000 ] - [ 0.0003186300000000, -0.0007225500000000, -0.0003046000000000 ] - [ 0.0000669500000000, -0.0006356700000000, -0.0003205100000000 ] - [ 0.0001916500000000, -0.0005048400000000, -0.0003876500000000 ] - [ 0.0001898300000000, -0.0004602800000000, -0.0004909600000000 ] - [ -0.0001611200000000, 0.0006754200000000, 0.0004201900000000 ] - [ -0.0004701000000000, -0.0000110400000000, -0.0010176800000000 ] - [ -0.0001831300000000, 0.0004797600000000, 0.0004542000000000 ] - [ -0.0000935700000000, 0.0003951900000000, 0.0002629000000000 ] - [ -0.0004435300000000, 0.0000350200000000, 0.0017716300000000 ] - [ 0.0005319500000000, -0.0001174900000000, 0.0004909000000000 ] - [ 0.0005222700000000, -0.0002247800000000, 0.0003008600000000 ] - [ 0.0007061600000000, 0.0000852100000000, 0.0003241500000000 ] - [ -0.0001424800000000, -0.0004087100000000, 0.0004871000000000 ] - [ -0.0005669900000000, -0.0001138400000000, -0.0011251300000000 ] - [ -0.0003483700000000, -0.0002872800000000, 0.0004534300000000 ] - [ -0.0007756600000000, -0.0004928700000000, 0.0003206600000000 ] - [ 0.0000504100000000, -0.0003411900000000, 0.0008255600000000 ] - [ -0.0268137900000000, -0.0008684500000000, 0.0020899800000000 ] - [ -0.0002973300000000, -0.0002081900000000, 0.0008920900000000 ] - [ -0.0000832000000000, 0.0000961500000000, 0.0008905500000000 ] - [ -0.0002677200000000, 0.0003830800000000, -0.0009451000000000 ] - [ 0.0001157000000000, 0.0000107200000000, -0.0009871600000000 ] - [ 0.0003212000000000, -0.0005587400000000, -0.0006648300000000 ] - [ 0.0000888500000000, 0.0001452600000000, -0.0009143800000000 ] - [ -0.0001206600000000, -0.0000050100000000, 0.0008134500000000 ] - [ -0.0001061500000000, -0.0000629600000000, 0.0009283500000000 ] - [ 0.0001142400000000, -0.0000410500000000, 0.0009338100000000 ] - [ 0.0000215600000000, 0.0001424200000000, 0.0008112000000000 ] - [ 0.0000041800000000, -0.0000666000000000, -0.0008305600000000 ] - [ -0.0000462900000000, -0.0000068800000000, -0.0010285200000000 ] - [ -0.0000143700000000, 0.0000235400000000, -0.0008224100000000 ] - [ 0.0000889000000000, 0.0000851000000000, -0.0009289000000000 ] - [ -0.0000647500000000, -0.0000250300000000, 0.0011514700000000 ] - [ -0.0000055500000000, 0.0000057200000000, 0.0008800500000000 ] - [ 0.0001028900000000, 0.0000171100000000, 0.0010506800000000 ] - [ -0.0000311500000000, 0.0001253600000000, 0.0008137300000000 ] - [ -0.0001319600000000, -0.0000458200000000, -0.0009499400000000 ] - [ -0.0001160600000000, -0.0000448500000000, -0.0009194000000000 ] - [ 0.0001365100000000, -0.0000249600000000, -0.0009396800000000 ] - [ -0.0000307000000000, 0.0001463800000000, -0.0008198700000000 ] - [ -0.0202029000000000, -0.0123798900000000, -0.0087865400000000 ] - [ 0.0008618700000000, 0.0008639800000000, -0.0008034800000000 ] - [ 0.0011231100000000, -0.0008948700000000, 0.0001436700000000 ] - [ 0.0009202700000000, 0.0004307900000000, -0.0004377300000000 ] - [ -0.0003844000000000, -0.0000112900000000, -0.0003554400000000 ] - [ 0.0000697400000000, 0.0002901700000000, 0.0006775600000000 ] - [ -0.0000356100000000, 0.0001083900000000, -0.0003079900000000 ] - [ -0.0001694300000000, -0.0000582600000000, -0.0000813100000000 ] - [ 0.0002479400000000, -0.0002646700000000, -0.0012804500000000 ] - [ 0.0006107300000000, -0.0000716900000000, 0.0004044900000000 ] - [ -0.0002707900000000, -0.0000733400000000, -0.0000493100000000 ] - [ -0.0000902000000000, -0.0000895400000000, 0.0005639700000000 ]- atom: 1 displacement: [ -0.0050000001429882, 0.0086602539552901, 0.0000000000000000 ] forces: - [ 0.0121521600000000, -0.0495259200000000, -0.0301759400000000 ] - [ 0.0004260000000000, 0.0002428100000000, -0.0004466300000000 ] - [ 0.0002664000000000, 0.0007927700000000, -0.0003514300000000 ] - [ 0.0004160700000000, 0.0003906800000000, -0.0000765300000000 ] - [ 0.0020473200000000, -0.0005547400000000, -0.0016524000000000 ] - [ -0.0033060300000000, 0.0017852700000000, 0.0001688400000000 ] - [ -0.0003300300000000, 0.0004193000000000, -0.0003695600000000 ] - [ -0.0001121200000000, 0.0019887700000000, -0.0004830600000000 ] - [ -0.0005906300000000, 0.0080025800000000, 0.0001773700000000 ] - [ -0.0002067300000000, -0.0001640600000000, -0.0004661700000000 ] - [ -0.0016695600000000, 0.0009108800000000, -0.0006573000000000 ] - [ 0.0001314600000000, 0.0007836200000000, -0.0008675100000000 ] - [ -0.0024420900000000, -0.0031326700000000, -0.0037729800000000 ] - [ -0.0001277200000000, 0.0006000200000000, 0.0005924400000000 ] - [ -0.0003409600000000, 0.0008352000000000, 0.0004626400000000 ] - [ -0.0002688500000000, 0.0012548300000000, 0.0001197500000000 ] - [ -0.0009483700000000, 0.0034044400000000, 0.0068898600000000 ] - [ 0.0004680800000000, -0.0000060100000000, 0.0003769300000000 ] - [ 0.0006400900000000, -0.0002289800000000, 0.0005257800000000 ] - [ 0.0003752600000000, 0.0001967200000000, 0.0001142200000000 ] - [ 0.0035429100000000, 0.0040913100000000, 0.0047080100000000 ] - [ -0.0003208400000000, -0.0005169800000000, 0.0002837800000000 ] - [ -0.0005767100000000, -0.0003970600000000, 0.0002146900000000 ] - [ 0.0011856500000000, -0.0001299500000000, 0.0000530900000000 ] - [ 0.0003661200000000, 0.0003001900000000, -0.0004060800000000 ] - [ 0.0003354900000000, 0.0001642300000000, -0.0003832400000000 ] - [ 0.0004291200000000, 0.0006136200000000, -0.0002337000000000 ] - [ 0.0004339300000000, 0.0005102000000000, -0.0004172300000000 ] - [ -0.0004054500000000, 0.0000619000000000, -0.0005512900000000 ] - [ -0.0005377300000000, 0.0001026600000000, -0.0003266400000000 ] - [ -0.0007287900000000, 0.0001889400000000, -0.0002366300000000 ] - [ -0.0006836200000000, 0.0001120700000000, -0.0002400500000000 ] - [ 0.0001974700000000, -0.0006707100000000, -0.0004908800000000 ] - [ 0.0001646400000000, -0.0006642700000000, -0.0004049100000000 ] - [ 0.0003307400000000, -0.0008966700000000, -0.0001403600000000 ] - [ 0.0002486100000000, -0.0004871500000000, -0.0002056700000000 ] - [ -0.0001953800000000, 0.0006045500000000, 0.0004625400000000 ] - [ -0.0001883800000000, 0.0005497600000000, 0.0003373900000000 ] - [ -0.0001957200000000, 0.0005891600000000, 0.0002941100000000 ] - [ -0.0001770900000000, 0.0005673100000000, 0.0002248200000000 ] - [ 0.0007215500000000, -0.0001525300000000, 0.0003577200000000 ] - [ 0.0006526000000000, -0.0001542100000000, 0.0002779500000000 ] - [ 0.0004931700000000, -0.0000710200000000, 0.0003771600000000 ] - [ 0.0006598400000000, -0.0001611100000000, 0.0002682200000000 ] - [ -0.0003156900000000, -0.0004372600000000, 0.0003874500000000 ] - [ -0.0004455000000000, -0.0003703100000000, 0.0003596100000000 ] - [ -0.0004065600000000, -0.0005326700000000, 0.0002706700000000 ] - [ -0.0004214800000000, -0.0005878000000000, 0.0004579100000000 ] - [ 0.0005747300000000, 0.0003062000000000, -0.0003458800000000 ] - [ 0.0005010200000000, 0.0003828800000000, -0.0001591800000000 ] - [ 0.0003797900000000, 0.0004394700000000, -0.0004356000000000 ] - [ 0.0003723500000000, 0.0006020700000000, -0.0004413500000000 ] - [ -0.0007032100000000, 0.0000645400000000, -0.0003165600000000 ] - [ -0.0005738000000000, 0.0001616100000000, -0.0003229100000000 ] - [ -0.0006021000000000, 0.0000714000000000, -0.0004740800000000 ] - [ -0.0006170700000000, 0.0000634800000000, -0.0002387000000000 ] - [ 0.0001493600000000, -0.0005334900000000, -0.0002558300000000 ] - [ 0.0002003800000000, -0.0004300300000000, -0.0004327600000000 ] - [ 0.0001960300000000, -0.0006397900000000, -0.0003411700000000 ] - [ 0.0001901400000000, -0.0006608900000000, -0.0003078400000000 ] - [ -0.0001506100000000, 0.0007412100000000, 0.0004971700000000 ] - [ 0.0005993200000000, 0.0006059900000000, 0.0015335600000000 ] - [ -0.0002658100000000, 0.0005845100000000, 0.0003258400000000 ] - [ -0.0002070900000000, 0.0002799200000000, 0.0003293500000000 ] - [ -0.0004948700000000, -0.0004492300000000, 0.0013498900000000 ] - [ 0.0007180900000000, -0.0001068700000000, 0.0005029200000000 ] - [ 0.0005291200000000, -0.0001297900000000, 0.0003347300000000 ] - [ 0.0006783000000000, -0.0001225100000000, 0.0005047700000000 ] - [ -0.0003615900000000, -0.0008121400000000, 0.0003808400000000 ] - [ -0.0007974600000000, -0.0005241000000000, -0.0004407300000000 ] - [ -0.0004492600000000, -0.0003894800000000, 0.0003820600000000 ] - [ -0.0005404300000000, -0.0001528700000000, 0.0003005800000000 ] - [ 0.0002102400000000, 0.0003492500000000, 0.0010300300000000 ] - [ -0.0156195700000000, -0.0023167100000000, 0.0022530000000000 ] - [ -0.0003510900000000, -0.0001071200000000, 0.0008410000000000 ] - [ 0.0001151300000000, -0.0001841400000000, 0.0009775200000000 ] - [ -0.0000096500000000, -0.0000172300000000, 0.0005790200000000 ] - [ -0.0000103100000000, 0.0000275600000000, -0.0008881400000000 ] - [ 0.0003230100000000, -0.0003696700000000, -0.0008861800000000 ] - [ -0.0003613400000000, -0.0001213600000000, -0.0009942000000000 ] - [ -0.0000691200000000, 0.0001293000000000, 0.0009365200000000 ] - [ -0.0000298300000000, -0.0000582300000000, 0.0008659700000000 ] - [ 0.0001095400000000, -0.0000671700000000, 0.0009127900000000 ] - [ -0.0000128800000000, 0.0000817800000000, 0.0010148800000000 ] - [ 0.0000341600000000, -0.0001007700000000, -0.0009510700000000 ] - [ -0.0000776600000000, 0.0000207400000000, -0.0010511400000000 ] - [ -0.0000228700000000, -0.0000520500000000, -0.0009248900000000 ] - [ -0.0000025100000000, 0.0000268300000000, -0.0009433700000000 ] - [ -0.0000781000000000, -0.0000096700000000, 0.0009710000000000 ] - [ 0.0000342100000000, -0.0001111700000000, 0.0009117300000000 ] - [ 0.0000431700000000, -0.0000634700000000, 0.0009038900000000 ] - [ 0.0000279900000000, 0.0001388100000000, 0.0008183500000000 ] - [ -0.0000397200000000, 0.0003001400000000, -0.0011176000000000 ] - [ -0.0000756000000000, 0.0001404900000000, -0.0008615600000000 ] - [ 0.0001674200000000, -0.0001575400000000, -0.0009527500000000 ] - [ -0.0000929600000000, -0.0001338500000000, -0.0009711200000000 ] - [ 0.0027327100000000, 0.0346434900000000, 0.0206877600000000 ] - [ 0.0026726600000000, -0.0007384000000000, -0.0008056000000000 ] - [ 0.0006719300000000, -0.0011375700000000, 0.0004029700000000 ] - [ 0.0001015500000000, -0.0019447700000000, 0.0006539600000000 ] - [ -0.0003558000000000, -0.0002324700000000, 0.0002480400000000 ] - [ -0.0001275900000000, -0.0000762300000000, -0.0000423800000000 ] - [ 0.0001141400000000, 0.0005605000000000, 0.0002003000000000 ] - [ -0.0001971700000000, 0.0005048500000000, -0.0003860100000000 ] - [ 0.0005316300000000, 0.0006773800000000, -0.0003263300000000 ] - [ -0.0004308000000000, 0.0010800100000000, -0.0004672200000000 ] - [ -0.0000067300000000, -0.0000185900000000, 0.0001346600000000 ] - [ 0.0000138200000000, -0.0002367500000000, -0.0001097000000000 ]- atom: 1 displacement: [ 0.0050000001429882, -0.0086602539552901, 0.0000000000000000 ] forces: - [ -0.0116342100000000, 0.0498560500000000, 0.0287704700000000 ] - [ 0.0003906000000000, 0.0006991700000000, -0.0002781700000000 ] - [ 0.0005615000000000, 0.0001718300000000, -0.0003899000000000 ] - [ 0.0003958400000000, 0.0005656200000000, -0.0006524400000000 ] - [ -0.0032825400000000, 0.0007524200000000, 0.0009602400000000 ] - [ 0.0020383600000000, -0.0016245600000000, -0.0008402700000000 ] - [ -0.0008824100000000, -0.0001970300000000, -0.0003709000000000 ] - [ -0.0011075700000000, -0.0017572800000000, -0.0002758400000000 ] - [ 0.0009917800000000, -0.0088670400000000, -0.0008665400000000 ] - [ 0.0006159900000000, -0.0010110200000000, -0.0002222100000000 ] - [ 0.0021058100000000, -0.0021241800000000, -0.0000887800000000 ] - [ 0.0002541300000000, -0.0019169500000000, 0.0000753700000000 ] - [ 0.0020784400000000, 0.0043089900000000, 0.0044920100000000 ] - [ -0.0002774500000000, 0.0005821100000000, 0.0000932000000000 ] - [ 0.0000020100000000, 0.0003131400000000, 0.0002556500000000 ] - [ -0.0000768500000000, -0.0000328000000000, 0.0006366700000000 ] - [ 0.0021469800000000, -0.0036504900000000, -0.0061507100000000 ] - [ 0.0007653100000000, -0.0002321600000000, 0.0003524000000000 ] - [ 0.0005370600000000, -0.0000075000000000, 0.0002234000000000 ] - [ 0.0008310800000000, -0.0004426900000000, 0.0005843300000000 ] - [ -0.0043603600000000, -0.0049684900000000, -0.0040594800000000 ] - [ -0.0005241800000000, -0.0003998300000000, 0.0004424400000000 ] - [ -0.0002660900000000, -0.0005146400000000, 0.0005216800000000 ] - [ -0.0020320500000000, -0.0007979800000000, 0.0006874100000000 ] - [ 0.0004953500000000, 0.0006763800000000, -0.0002902000000000 ] - [ 0.0004865900000000, 0.0007039400000000, -0.0003674900000000 ] - [ 0.0003497200000000, 0.0002653000000000, -0.0005205100000000 ] - [ 0.0004072700000000, 0.0004663400000000, -0.0003491500000000 ] - [ -0.0008123300000000, 0.0002304000000000, -0.0002168500000000 ] - [ -0.0006008000000000, 0.0001204100000000, -0.0004093300000000 ] - [ -0.0004311300000000, 0.0000507900000000, -0.0005070100000000 ] - [ -0.0006170200000000, 0.0001619900000000, -0.0004577700000000 ] - [ 0.0001045900000000, -0.0005095000000000, -0.0002783300000000 ] - [ 0.0002532100000000, -0.0005869800000000, -0.0003845600000000 ] - [ 0.0000644800000000, -0.0003247000000000, -0.0005800300000000 ] - [ 0.0000792300000000, -0.0006118200000000, -0.0005062200000000 ] - [ -0.0001730500000000, 0.0005178600000000, 0.0003004900000000 ] - [ -0.0002080600000000, 0.0006594000000000, 0.0003133100000000 ] - [ -0.0002209300000000, 0.0006514500000000, 0.0004345600000000 ] - [ -0.0001587300000000, 0.0005802700000000, 0.0005359100000000 ] - [ 0.0005691100000000, -0.0000875400000000, 0.0003276300000000 ] - [ 0.0005134800000000, -0.0000667200000000, 0.0004622900000000 ] - [ 0.0006285900000000, -0.0001837200000000, 0.0003389600000000 ] - [ 0.0005686400000000, -0.0000790800000000, 0.0004539200000000 ] - [ -0.0005131500000000, -0.0005555300000000, 0.0003430800000000 ] - [ -0.0003046600000000, -0.0004968500000000, 0.0003784600000000 ] - [ -0.0003852500000000, -0.0003498200000000, 0.0004643100000000 ] - [ -0.0004305100000000, -0.0003804500000000, 0.0002188100000000 ] - [ 0.0002766600000000, 0.0006445300000000, -0.0004616000000000 ] - [ 0.0003154900000000, 0.0005801000000000, -0.0005523000000000 ] - [ 0.0004164200000000, 0.0004378000000000, -0.0003283900000000 ] - [ 0.0004455300000000, 0.0003828000000000, -0.0002857000000000 ] - [ -0.0004765200000000, 0.0001839500000000, -0.0004503300000000 ] - [ -0.0006576200000000, 0.0001093400000000, -0.0004253600000000 ] - [ -0.0005884800000000, 0.0001431600000000, -0.0003269000000000 ] - [ -0.0006203100000000, 0.0001795900000000, -0.0004521300000000 ] - [ 0.0001885700000000, -0.0006700900000000, -0.0005475100000000 ] - [ 0.0002284000000000, -0.0007869700000000, -0.0003577500000000 ] - [ 0.0001981900000000, -0.0004934800000000, -0.0004066100000000 ] - [ 0.0001865600000000, -0.0005580400000000, -0.0004193600000000 ] - [ -0.0002416900000000, 0.0004602800000000, 0.0003349100000000 ] - [ -0.0010218600000000, 0.0006058900000000, -0.0006885200000000 ] - [ -0.0001426200000000, 0.0005439700000000, 0.0004505200000000 ] - [ -0.0001990600000000, 0.0009460900000000, 0.0004022800000000 ] - [ 0.0016892400000000, 0.0002001400000000, -0.0005480500000000 ] - [ 0.0005598800000000, -0.0001852900000000, 0.0002900800000000 ] - [ 0.0006705500000000, -0.0000675900000000, 0.0004609200000000 ] - [ 0.0005528800000000, -0.0000746700000000, 0.0002242900000000 ] - [ -0.0004835800000000, -0.0001706900000000, 0.0004312400000000 ] - [ -0.0000115100000000, -0.0004932600000000, 0.0011899400000000 ] - [ -0.0003428900000000, -0.0005131700000000, 0.0004085700000000 ] - [ -0.0002795000000000, -0.0007862800000000, 0.0004542700000000 ] - [ -0.0002182600000000, -0.0002566900000000, 0.0009041500000000 ] - [ 0.0155221800000000, 0.0023365900000000, -0.0003213200000000 ] - [ 0.0002592200000000, 0.0000098100000000, 0.0009573900000000 ] - [ -0.0001118500000000, 0.0000763300000000, 0.0008834700000000 ] - [ 0.0000719400000000, 0.0001279300000000, -0.0024082300000000 ] - [ -0.0000068500000000, 0.0001008700000000, -0.0008980100000000 ] - [ -0.0003028600000000, 0.0002617000000000, -0.0009128700000000 ] - [ 0.0003299900000000, -0.0000280200000000, -0.0008618000000000 ] - [ 0.0000165900000000, -0.0001025300000000, 0.0008611300000000 ] - [ 0.0000329700000000, -0.0000010700000000, 0.0009200300000000 ] - [ -0.0000073900000000, 0.0000312700000000, 0.0009433500000000 ] - [ 0.0000368200000000, 0.0000345300000000, 0.0008708200000000 ] - [ -0.0000968100000000, -0.0000325900000000, -0.0009960000000000 ] - [ -0.0000426900000000, 0.0000139500000000, -0.0008523000000000 ] - [ 0.0000065700000000, 0.0001172800000000, -0.0008859400000000 ] - [ 0.0000944400000000, -0.0000593000000000, -0.0009362000000000 ] - [ 0.0000767100000000, 0.0000838800000000, 0.0008696600000000 ] - [ 0.0000532100000000, -0.0000918900000000, 0.0008638200000000 ] - [ 0.0000573800000000, 0.0000120600000000, 0.0008712700000000 ] - [ -0.0001466600000000, 0.0000733800000000, 0.0009985800000000 ] - [ -0.0000064100000000, -0.0001528600000000, -0.0006411400000000 ] - [ 0.0000864500000000, -0.0001988300000000, -0.0009021000000000 ] - [ -0.0000819100000000, -0.0000201800000000, -0.0008834000000000 ] - [ -0.0000102100000000, 0.0001982900000000, -0.0009032600000000 ] - [ -0.0022644800000000, -0.0342453600000000, -0.0200166100000000 ] - [ -0.0026202000000000, 0.0007083800000000, 0.0007998800000000 ] - [ -0.0006700700000000, 0.0011630400000000, -0.0004206400000000 ] - [ -0.0000742400000000, 0.0019248500000000, -0.0006425300000000 ] - [ 0.0003529200000000, 0.0002293900000000, -0.0002357200000000 ] - [ 0.0001277600000000, 0.0000697700000000, 0.0000616300000000 ] - [ -0.0001207800000000, -0.0005581800000000, -0.0001855600000000 ] - [ 0.0002041800000000, -0.0005053600000000, 0.0003686900000000 ] - [ -0.0005516000000000, -0.0006730700000000, 0.0003284600000000 ] - [ 0.0004280400000000, -0.0010898000000000, 0.0004411200000000 ] - [ -0.0000070000000000, 0.0000254300000000, -0.0001552800000000 ] - [ -0.0000156200000000, 0.0002423900000000, 0.0001146000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0120169600000000, -0.0411434000000000, -0.0535613900000000 ] - [ 0.0004223800000000, 0.0004233900000000, -0.0004981600000000 ] - [ 0.0004003200000000, 0.0005064700000000, -0.0003552600000000 ] - [ 0.0001430100000000, 0.0006684900000000, -0.0003460400000000 ] - [ -0.0006482300000000, -0.0004773400000000, -0.0026599700000000 ] - [ -0.0001349100000000, 0.0004155600000000, -0.0010325600000000 ] - [ -0.0005596600000000, 0.0002027400000000, -0.0004968200000000 ] - [ -0.0005801600000000, 0.0003829200000000, -0.0007457900000000 ] - [ -0.0011429100000000, -0.0010389500000000, -0.0026693700000000 ] - [ 0.0002347800000000, -0.0004283800000000, -0.0005238900000000 ] - [ 0.0000979500000000, -0.0005062700000000, -0.0007756200000000 ] - [ 0.0007418600000000, -0.0000160600000000, -0.0010161700000000 ] - [ 0.0064858300000000, 0.0036674200000000, 0.0073390000000000 ] - [ -0.0000545500000000, 0.0007795600000000, 0.0001815700000000 ] - [ -0.0004174300000000, 0.0008293200000000, 0.0000663100000000 ] - [ -0.0002000800000000, 0.0005718700000000, 0.0000609500000000 ] - [ -0.0019664800000000, 0.0061598200000000, 0.0073045700000000 ] - [ 0.0007031900000000, 0.0000305700000000, 0.0000807800000000 ] - [ 0.0004412400000000, -0.0003048400000000, 0.0002036400000000 ] - [ 0.0004528600000000, -0.0001258300000000, 0.0000143400000000 ] - [ 0.0031253100000000, 0.0066086700000000, 0.0041927000000000 ] - [ -0.0003654300000000, -0.0005458100000000, 0.0001396000000000 ] - [ -0.0003267700000000, -0.0005652000000000, 0.0002850200000000 ] - [ -0.0021348600000000, -0.0017822000000000, -0.0001583200000000 ] - [ 0.0003600800000000, 0.0005604300000000, -0.0003917400000000 ] - [ 0.0001410000000000, 0.0003305800000000, -0.0004252800000000 ] - [ 0.0004840400000000, 0.0004408500000000, -0.0002737700000000 ] - [ 0.0003706000000000, 0.0003447900000000, -0.0003832600000000 ] - [ -0.0006778100000000, -0.0000263800000000, -0.0003278000000000 ] - [ -0.0007228900000000, 0.0001976800000000, -0.0002260600000000 ] - [ -0.0005303200000000, 0.0001349100000000, -0.0002054200000000 ] - [ -0.0005501500000000, 0.0000986600000000, -0.0004334900000000 ] - [ 0.0002606000000000, -0.0007425400000000, -0.0002864200000000 ] - [ 0.0002462800000000, -0.0006206500000000, -0.0001957700000000 ] - [ 0.0002308600000000, -0.0003401900000000, -0.0001641900000000 ] - [ 0.0000548000000000, -0.0006068800000000, -0.0003953200000000 ] - [ -0.0002565600000000, 0.0005605200000000, 0.0004739900000000 ] - [ -0.0002252500000000, 0.0005403000000000, 0.0004194900000000 ] - [ -0.0001562100000000, 0.0006358500000000, 0.0003416300000000 ] - [ -0.0001572000000000, 0.0004723100000000, 0.0005175200000000 ] - [ 0.0007583200000000, -0.0001557700000000, 0.0003815600000000 ] - [ 0.0005098800000000, -0.0001227800000000, 0.0003978400000000 ] - [ 0.0006749000000000, -0.0000034900000000, 0.0005346300000000 ] - [ 0.0005342800000000, -0.0002049800000000, 0.0004295200000000 ] - [ -0.0004783000000000, -0.0005096200000000, 0.0003655300000000 ] - [ -0.0002737000000000, -0.0003854500000000, 0.0005280400000000 ] - [ -0.0005546500000000, -0.0005729700000000, 0.0002667600000000 ] - [ -0.0004453800000000, -0.0002606600000000, 0.0002863600000000 ] - [ 0.0002640300000000, 0.0003633100000000, -0.0002996500000000 ] - [ 0.0004430000000000, 0.0003612800000000, -0.0003415300000000 ] - [ 0.0003574900000000, 0.0003709100000000, -0.0003818000000000 ] - [ 0.0005533100000000, 0.0006799700000000, -0.0001659100000000 ] - [ -0.0009442300000000, 0.0000688800000000, -0.0000835400000000 ] - [ -0.0004352500000000, 0.0000529800000000, -0.0002412300000000 ] - [ -0.0006494800000000, -0.0000162300000000, -0.0002536100000000 ] - [ -0.0005541500000000, 0.0002282700000000, -0.0001946500000000 ] - [ 0.0000758300000000, -0.0006012100000000, -0.0002579300000000 ] - [ 0.0002566700000000, -0.0004260000000000, -0.0001833700000000 ] - [ 0.0002374400000000, -0.0005312900000000, -0.0003202700000000 ] - [ 0.0002379900000000, -0.0007234500000000, -0.0001736300000000 ] - [ -0.0002989900000000, 0.0005485400000000, 0.0003510800000000 ] - [ 0.0007572300000000, 0.0016281100000000, 0.0023352900000000 ] - [ -0.0000744400000000, 0.0006393200000000, 0.0004057100000000 ] - [ -0.0000850000000000, 0.0004697000000000, 0.0005343300000000 ] - [ -0.0017554000000000, 0.0000358600000000, 0.0022849100000000 ] - [ 0.0006493500000000, -0.0001022400000000, 0.0004600600000000 ] - [ 0.0005462000000000, -0.0001056900000000, 0.0003760800000000 ] - [ 0.0005606800000000, -0.0000846300000000, 0.0005141800000000 ] - [ -0.0005060300000000, -0.0006180500000000, 0.0003027500000000 ] - [ 0.0010710900000000, -0.0004933000000000, 0.0022946400000000 ] - [ -0.0004344400000000, -0.0004573500000000, 0.0005065700000000 ] - [ -0.0003509700000000, -0.0005415800000000, 0.0004071500000000 ] - [ 0.0002038100000000, -0.0000774400000000, 0.0011791500000000 ] - [ -0.0060193400000000, 0.0002916600000000, 0.0019146900000000 ] - [ 0.0000875300000000, 0.0001098000000000, 0.0009427100000000 ] - [ 0.0001410300000000, -0.0000866000000000, 0.0009596200000000 ] - [ 0.0002142800000000, -0.0024583900000000, -0.0001210700000000 ] - [ -0.0001033700000000, -0.0000598000000000, -0.0009175100000000 ] - [ 0.0000695400000000, -0.0003060300000000, -0.0007663700000000 ] - [ -0.0004659800000000, 0.0001051300000000, -0.0006688300000000 ] - [ 0.0000143700000000, 0.0000022600000000, 0.0007374900000000 ] - [ 0.0000989600000000, -0.0000455000000000, 0.0009425100000000 ] - [ -0.0000655900000000, 0.0000845300000000, 0.0009072200000000 ] - [ -0.0000227500000000, -0.0000683200000000, 0.0010287700000000 ] - [ -0.0000372900000000, -0.0000255600000000, -0.0009160600000000 ] - [ 0.0000129000000000, -0.0000077500000000, -0.0008484900000000 ] - [ 0.0000611800000000, 0.0000420300000000, -0.0009874400000000 ] - [ 0.0000244600000000, -0.0000201600000000, -0.0009308500000000 ] - [ 0.0001308100000000, -0.0000262400000000, 0.0007896100000000 ] - [ -0.0000337700000000, 0.0000074100000000, 0.0009233100000000 ] - [ -0.0000294200000000, -0.0000087600000000, 0.0009315900000000 ] - [ -0.0000813200000000, -0.0000495600000000, 0.0010015600000000 ] - [ 0.0002716200000000, 0.0002410100000000, -0.0020648600000000 ] - [ -0.0000730800000000, 0.0000608000000000, -0.0009916400000000 ] - [ 0.0001038200000000, 0.0000400800000000, -0.0009601400000000 ] - [ -0.0001397300000000, -0.0001771000000000, -0.0009718900000000 ] - [ 0.0108408500000000, 0.0277646300000000, 0.0332011300000000 ] - [ 0.0003152200000000, -0.0004711200000000, 0.0008418500000000 ] - [ 0.0006935100000000, -0.0004523100000000, 0.0005449800000000 ] - [ 0.0010774300000000, 0.0000832100000000, 0.0024605000000000 ] - [ 0.0002502800000000, 0.0002849600000000, -0.0000521200000000 ] - [ -0.0002766000000000, 0.0001177300000000, -0.0008217500000000 ] - [ 0.0002693000000000, 0.0002857200000000, 0.0002055100000000 ] - [ -0.0000129800000000, -0.0001594000000000, 0.0005301100000000 ] - [ 0.0011601300000000, 0.0005935900000000, -0.0004717400000000 ] - [ -0.0008539400000000, -0.0006571400000000, -0.0008346700000000 ] - [ 0.0001054300000000, 0.0001312600000000, -0.0000984100000000 ] - [ -0.0001507200000000, 0.0000882300000000, -0.0007575700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0122265000000000, 0.0408434600000000, 0.0521418800000000 ] - [ 0.0003925100000000, 0.0005124300000000, -0.0003129400000000 ] - [ 0.0004101000000000, 0.0004322600000000, -0.0004291900000000 ] - [ 0.0006695500000000, 0.0003258800000000, -0.0004057100000000 ] - [ -0.0005850900000000, 0.0006468200000000, 0.0018737200000000 ] - [ -0.0011437700000000, -0.0001672600000000, 0.0002906700000000 ] - [ -0.0006588300000000, 0.0000574800000000, -0.0003036700000000 ] - [ -0.0006030200000000, -0.0001351400000000, -0.0000180600000000 ] - [ 0.0014939800000000, -0.0001294800000000, 0.0018919700000000 ] - [ 0.0001588200000000, -0.0008004600000000, -0.0002798400000000 ] - [ 0.0002794200000000, -0.0006799200000000, -0.0000405600000000 ] - [ -0.0003418600000000, -0.0011661600000000, 0.0002388500000000 ] - [ -0.0066595100000000, -0.0024976200000000, -0.0064881000000000 ] - [ -0.0003405100000000, 0.0004136700000000, 0.0005105700000000 ] - [ 0.0000289100000000, 0.0003635400000000, 0.0006825700000000 ] - [ -0.0001585500000000, 0.0006219600000000, 0.0006345800000000 ] - [ 0.0030973900000000, -0.0062589400000000, -0.0064820100000000 ] - [ 0.0005495300000000, -0.0003215400000000, 0.0005992800000000 ] - [ 0.0007142600000000, 0.0000281500000000, 0.0005648900000000 ] - [ 0.0007179700000000, -0.0001117200000000, 0.0006495300000000 ] - [ -0.0039632400000000, -0.0075415800000000, -0.0034982800000000 ] - [ -0.0004518200000000, -0.0003491700000000, 0.0005828100000000 ] - [ -0.0004956100000000, -0.0003507600000000, 0.0004454300000000 ] - [ 0.0012926600000000, 0.0008221800000000, 0.0008044400000000 ] - [ 0.0004611500000000, 0.0002684800000000, -0.0003820400000000 ] - [ 0.0006341000000000, 0.0005363200000000, -0.0003540200000000 ] - [ 0.0002837700000000, 0.0005278200000000, -0.0004901600000000 ] - [ 0.0005173700000000, 0.0005613300000000, -0.0003804500000000 ] - [ -0.0005158900000000, 0.0002526000000000, -0.0004608700000000 ] - [ -0.0004919800000000, 0.0000523500000000, -0.0004864600000000 ] - [ -0.0006639800000000, 0.0001220700000000, -0.0005502000000000 ] - [ -0.0005698900000000, 0.0001669100000000, -0.0003566100000000 ] - [ 0.0001047500000000, -0.0004782400000000, -0.0004980500000000 ] - [ 0.0001609200000000, -0.0005741700000000, -0.0005001400000000 ] - [ 0.0000718900000000, -0.0007883300000000, -0.0005932000000000 ] - [ 0.0002796400000000, -0.0005102600000000, -0.0004315100000000 ] - [ -0.0001033400000000, 0.0005674000000000, 0.0003358500000000 ] - [ -0.0001055800000000, 0.0005933000000000, 0.0004179700000000 ] - [ -0.0002517200000000, 0.0005911900000000, 0.0004270200000000 ] - [ -0.0002417400000000, 0.0007325800000000, 0.0002545000000000 ] - [ 0.0003953600000000, -0.0001009400000000, 0.0004230200000000 ] - [ 0.0006939800000000, -0.0001229000000000, 0.0003996100000000 ] - [ 0.0005301100000000, -0.0002084100000000, 0.0002538200000000 ] - [ 0.0006870600000000, -0.0000251800000000, 0.0003605000000000 ] - [ -0.0003574200000000, -0.0004324200000000, 0.0004181900000000 ] - [ -0.0005414200000000, -0.0005732200000000, 0.0002632900000000 ] - [ -0.0002515600000000, -0.0003004000000000, 0.0005293000000000 ] - [ -0.0003537300000000, -0.0005896400000000, 0.0005258100000000 ] - [ 0.0005864300000000, 0.0006190700000000, -0.0003270600000000 ] - [ 0.0003487800000000, 0.0005221300000000, -0.0003925400000000 ] - [ 0.0004579800000000, 0.0004954400000000, -0.0003264700000000 ] - [ 0.0003138000000000, 0.0002309500000000, -0.0004532800000000 ] - [ -0.0003575800000000, 0.0001474000000000, -0.0005350400000000 ] - [ -0.0006682500000000, 0.0001758400000000, -0.0004927000000000 ] - [ -0.0005281500000000, 0.0002361800000000, -0.0004015600000000 ] - [ -0.0006961400000000, 0.0000708700000000, -0.0005012000000000 ] - [ 0.0003644800000000, -0.0006553800000000, -0.0003688100000000 ] - [ 0.0000436100000000, -0.0007011700000000, -0.0005752900000000 ] - [ 0.0000793300000000, -0.0005681400000000, -0.0003406700000000 ] - [ 0.0002015100000000, -0.0004450800000000, -0.0004974700000000 ] - [ -0.0001444400000000, 0.0006781900000000, 0.0003305800000000 ] - [ -0.0010788000000000, -0.0005249600000000, -0.0016137100000000 ] - [ -0.0002606800000000, 0.0004704300000000, 0.0003063900000000 ] - [ -0.0003210600000000, 0.0007350400000000, 0.0002163400000000 ] - [ 0.0031492300000000, -0.0002939200000000, -0.0016550800000000 ] - [ 0.0004420100000000, -0.0001434800000000, 0.0002858100000000 ] - [ 0.0006172100000000, -0.0000747200000000, 0.0003786900000000 ] - [ 0.0006871200000000, -0.0001919100000000, 0.0002078100000000 ] - [ -0.0003473000000000, -0.0003885800000000, 0.0003688100000000 ] - [ -0.0019147800000000, -0.0003627400000000, -0.0015848100000000 ] - [ -0.0003985300000000, -0.0004099900000000, 0.0002858800000000 ] - [ -0.0004454700000000, -0.0003798800000000, 0.0003090000000000 ] - [ -0.0002294600000000, 0.0000155700000000, 0.0006430400000000 ] - [ 0.0061783800000000, -0.0003195400000000, -0.0001085300000000 ] - [ -0.0001417900000000, -0.0000669800000000, 0.0008679500000000 ] - [ -0.0000213200000000, 0.0001876700000000, 0.0009040800000000 ] - [ -0.0001353700000000, 0.0023058200000000, -0.0017684400000000 ] - [ 0.0000053000000000, -0.0000530500000000, -0.0009929100000000 ] - [ -0.0000805900000000, 0.0004374500000000, -0.0011808800000000 ] - [ 0.0004221800000000, -0.0000647700000000, -0.0013033300000000 ] - [ -0.0001055700000000, 0.0000027900000000, 0.0011703300000000 ] - [ -0.0000646100000000, -0.0000571600000000, 0.0009871200000000 ] - [ 0.0000545500000000, -0.0000492600000000, 0.0009485500000000 ] - [ 0.0000640400000000, 0.0001964900000000, 0.0008385600000000 ] - [ 0.0000214800000000, -0.0001011900000000, -0.0008856400000000 ] - [ -0.0000684100000000, 0.0000035700000000, -0.0009654100000000 ] - [ -0.0000816400000000, 0.0000375500000000, -0.0008132500000000 ] - [ 0.0000964700000000, 0.0000036600000000, -0.0009257800000000 ] - [ -0.0000082900000000, 0.0000593700000000, 0.0010733000000000 ] - [ -0.0000795400000000, 0.0000957700000000, 0.0009382200000000 ] - [ 0.0000969400000000, -0.0000238100000000, 0.0009699200000000 ] - [ 0.0000108400000000, 0.0000092400000000, 0.0009292700000000 ] - [ -0.0001858300000000, -0.0003324900000000, 0.0001806500000000 ] - [ -0.0000195600000000, -0.0000711000000000, -0.0009170600000000 ] - [ 0.0000090600000000, -0.0000129600000000, -0.0008878500000000 ] - [ 0.0000403300000000, 0.0001730500000000, -0.0008456300000000 ] - [ -0.0103546700000000, -0.0266082400000000, -0.0327700900000000 ] - [ -0.0003061300000000, 0.0004745400000000, -0.0008380700000000 ] - [ -0.0006834500000000, 0.0004619100000000, -0.0005376200000000 ] - [ -0.0010564100000000, -0.0000636300000000, -0.0024464700000000 ] - [ -0.0002300500000000, -0.0002782400000000, 0.0000368800000000 ] - [ 0.0002577300000000, -0.0001161900000000, 0.0008124800000000 ] - [ -0.0002805600000000, -0.0002739800000000, -0.0001985600000000 ] - [ 0.0000061100000000, 0.0001377600000000, -0.0005270700000000 ] - [ -0.0011619500000000, -0.0006235400000000, 0.0005050500000000 ] - [ 0.0008612700000000, 0.0006609600000000, 0.0008361400000000 ] - [ -0.0001099000000000, -0.0001284600000000, 0.0001168100000000 ] - [ 0.0001485200000000, -0.0000865100000000, 0.0007526100000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000001545401, 0.0000000000000000 ] forces: - [ 0.0002583300000000, 0.0006014900000000, -0.0001770800000000 ] - [ 0.0273233300000000, -0.0024143400000000, -0.0064932400000000 ] - [ 0.0007492000000000, 0.0003169300000000, -0.0001985700000000 ] - [ 0.0004654300000000, 0.0006572800000000, -0.0002181600000000 ] - [ 0.0033137600000000, -0.0132364400000000, 0.0024429300000000 ] - [ -0.0005255500000000, -0.0001963400000000, -0.0004464500000000 ] - [ -0.0000300900000000, 0.0002164900000000, -0.0003807400000000 ] - [ -0.0007520900000000, 0.0001267100000000, -0.0002914000000000 ] - [ 0.0003039200000000, -0.0006650700000000, -0.0003282900000000 ] - [ 0.0003439800000000, -0.0011024400000000, -0.0004820500000000 ] - [ 0.0060378300000000, 0.0102025300000000, 0.0029291500000000 ] - [ 0.0000615700000000, -0.0004064100000000, -0.0004433900000000 ] - [ -0.0002486300000000, 0.0010618500000000, -0.0017359400000000 ] - [ -0.0005985200000000, 0.0001312300000000, -0.0000167100000000 ] - [ -0.0000980100000000, 0.0006099000000000, 0.0006806000000000 ] - [ -0.0003030200000000, 0.0006518000000000, 0.0003179200000000 ] - [ 0.0001980400000000, -0.0001962200000000, 0.0004676700000000 ] - [ 0.0003891600000000, -0.0000565900000000, 0.0023321700000000 ] - [ 0.0008711100000000, -0.0003719700000000, 0.0006327900000000 ] - [ 0.0005306100000000, -0.0000860200000000, 0.0003962300000000 ] - [ -0.0006564800000000, -0.0002259600000000, 0.0004506300000000 ] - [ -0.0005211600000000, -0.0009553800000000, -0.0001129200000000 ] - [ -0.0001995000000000, -0.0004079400000000, 0.0004963800000000 ] - [ -0.0005367200000000, -0.0005491200000000, 0.0002919500000000 ] - [ 0.0005193900000000, 0.0004825800000000, -0.0002576800000000 ] - [ 0.0004276000000000, 0.0004290900000000, -0.0002962700000000 ] - [ 0.0003274100000000, 0.0004402800000000, -0.0004674600000000 ] - [ 0.0003553500000000, 0.0005526100000000, -0.0004167900000000 ] - [ -0.0005553700000000, 0.0000486800000000, -0.0003899600000000 ] - [ -0.0006187000000000, 0.0001877100000000, -0.0003663600000000 ] - [ -0.0006681600000000, 0.0001515200000000, -0.0003361700000000 ] - [ -0.0007256100000000, 0.0001122700000000, -0.0002991900000000 ] - [ 0.0002350800000000, -0.0005954200000000, -0.0004113900000000 ] - [ 0.0001208700000000, -0.0005956800000000, -0.0003378900000000 ] - [ 0.0001891100000000, -0.0005495700000000, -0.0003399800000000 ] - [ 0.0002657300000000, -0.0005693500000000, -0.0004234000000000 ] - [ -0.0001741100000000, 0.0006021600000000, 0.0002802000000000 ] - [ -0.0002185900000000, 0.0005874900000000, 0.0002992200000000 ] - [ -0.0002548100000000, 0.0006521700000000, 0.0003796500000000 ] - [ -0.0002478600000000, 0.0006138900000000, 0.0003387500000000 ] - [ 0.0006716900000000, -0.0001359000000000, 0.0003129800000000 ] - [ 0.0005660700000000, -0.0000793800000000, 0.0003747700000000 ] - [ 0.0005909800000000, -0.0000862400000000, 0.0003124700000000 ] - [ 0.0005482300000000, -0.0001852300000000, 0.0003120000000000 ] - [ -0.0004393000000000, -0.0004731300000000, 0.0003811800000000 ] - [ -0.0003653600000000, -0.0003531300000000, 0.0003360700000000 ] - [ -0.0004516000000000, -0.0005107200000000, 0.0002947000000000 ] - [ -0.0004020200000000, -0.0005385800000000, 0.0003375100000000 ] - [ 0.0004591800000000, 0.0004134500000000, -0.0003814500000000 ] - [ 0.0005228400000000, 0.0005167100000000, -0.0002497200000000 ] - [ 0.0003170000000000, 0.0004556900000000, -0.0003560600000000 ] - [ 0.0004323700000000, 0.0005031600000000, -0.0003660800000000 ] - [ -0.0004701400000000, 0.0001213000000000, -0.0003649000000000 ] - [ -0.0007524600000000, 0.0001683100000000, -0.0002583400000000 ] - [ -0.0006011300000000, 0.0000999300000000, -0.0003696000000000 ] - [ -0.0006990100000000, 0.0000894400000000, -0.0003448800000000 ] - [ 0.0002814100000000, -0.0006384900000000, -0.0003457200000000 ] - [ 0.0001441100000000, -0.0006698400000000, -0.0002823300000000 ] - [ 0.0002240700000000, -0.0004992200000000, -0.0004260900000000 ] - [ 0.0002456900000000, -0.0005949000000000, -0.0003749100000000 ] - [ 0.0000289900000000, 0.0004781300000000, 0.0005111100000000 ] - [ -0.0003504700000000, 0.0006641000000000, 0.0003618000000000 ] - [ -0.0003064700000000, 0.0007478700000000, 0.0002790000000000 ] - [ -0.0000897000000000, 0.0006340400000000, 0.0003774400000000 ] - [ 0.0009091500000000, -0.0001128800000000, 0.0000301600000000 ] - [ 0.0003668800000000, -0.0001493900000000, 0.0005541300000000 ] - [ 0.0007342700000000, -0.0001072600000000, 0.0003205800000000 ] - [ 0.0006371400000000, -0.0000484500000000, 0.0003125600000000 ] - [ -0.0002507700000000, -0.0003789800000000, 0.0005883200000000 ] - [ -0.0003242600000000, -0.0005364500000000, 0.0003394700000000 ] - [ -0.0004627900000000, -0.0003265100000000, 0.0004200000000000 ] - [ -0.0004695800000000, -0.0006104100000000, 0.0002653300000000 ] - [ -0.0434006800000000, -0.0001023800000000, 0.0010236900000000 ] - [ 0.0004764500000000, -0.0000577600000000, 0.0008796800000000 ] - [ 0.0000519200000000, -0.0002252600000000, 0.0009399000000000 ] - [ 0.0000422500000000, 0.0002236700000000, 0.0010791200000000 ] - [ 0.0002733200000000, 0.0004217800000000, -0.0013047300000000 ] - [ 0.0005189300000000, -0.0003466900000000, -0.0001472500000000 ] - [ -0.0000149800000000, -0.0000071700000000, -0.0008815300000000 ] - [ -0.0003536200000000, -0.0000621000000000, -0.0011835400000000 ] - [ -0.0000229000000000, 0.0000043900000000, 0.0009204000000000 ] - [ -0.0000588100000000, -0.0000308700000000, 0.0009613300000000 ] - [ 0.0000519700000000, -0.0000365200000000, 0.0009377800000000 ] - [ 0.0000067500000000, 0.0000273400000000, 0.0009205200000000 ] - [ 0.0000117900000000, -0.0000713600000000, -0.0010239800000000 ] - [ -0.0000791200000000, -0.0000187700000000, -0.0010331600000000 ] - [ 0.0000318100000000, 0.0000986900000000, -0.0010286500000000 ] - [ 0.0000241700000000, -0.0000263400000000, -0.0009746200000000 ] - [ -0.0000484500000000, 0.0000615500000000, 0.0009411700000000 ] - [ 0.0000740400000000, -0.0000423100000000, 0.0008790700000000 ] - [ 0.0000024200000000, 0.0000400600000000, 0.0009131100000000 ] - [ -0.0000432900000000, 0.0000317300000000, 0.0008788200000000 ] - [ 0.0001331800000000, -0.0000497300000000, -0.0006746900000000 ] - [ 0.0000908700000000, 0.0001240100000000, -0.0012901400000000 ] - [ -0.0001056100000000, -0.0001296600000000, -0.0008035000000000 ] - [ 0.0000418900000000, 0.0000140400000000, -0.0008993000000000 ] - [ 0.0048848900000000, -0.0021186900000000, -0.0014386900000000 ] - [ 0.0040972500000000, 0.0068905300000000, 0.0040228300000000 ] - [ -0.0033223000000000, 0.0016847200000000, -0.0025722600000000 ] - [ 0.0003451900000000, -0.0002002500000000, 0.0000235300000000 ] - [ 0.0001257600000000, -0.0000249600000000, 0.0000682400000000 ] - [ 0.0000466200000000, -0.0000689700000000, -0.0000063800000000 ] - [ 0.0000359700000000, 0.0000697000000000, -0.0000293800000000 ] - [ 0.0000556600000000, 0.0000189300000000, -0.0001143100000000 ] - [ -0.0010254800000000, 0.0001924800000000, 0.0000143600000000 ] - [ 0.0004970400000000, -0.0001219800000000, -0.0004969100000000 ] - [ -0.0000116800000000, -0.0004423900000000, 0.0003201900000000 ] - [ -0.0000320800000000, 0.0001670500000000, 0.0002090500000000 ]- atom: 73 displacement: [ -0.0100000000000000, -0.0000000001545401, 0.0000000000000000 ] forces: - [ 0.0005529600000000, 0.0002910200000000, -0.0005439200000000 ] - [ -0.0248372500000000, 0.0034622600000000, 0.0056119300000000 ] - [ 0.0000929300000000, 0.0006737400000000, -0.0004929900000000 ] - [ 0.0003533800000000, 0.0002866700000000, -0.0004788200000000 ] - [ -0.0045571400000000, 0.0138552500000000, -0.0032156800000000 ] - [ -0.0006785300000000, 0.0004472700000000, -0.0002727200000000 ] - [ -0.0012540600000000, 0.0000319000000000, -0.0003161500000000 ] - [ -0.0004670200000000, 0.0001356000000000, -0.0004419400000000 ] - [ 0.0001192200000000, -0.0005388300000000, -0.0003519500000000 ] - [ 0.0000441300000000, -0.0000666600000000, -0.0002812200000000 ] - [ -0.0055934200000000, -0.0116057900000000, -0.0036526400000000 ] - [ 0.0003451200000000, -0.0008170000000000, -0.0002672700000000 ] - [ -0.0001939100000000, 0.0000937100000000, 0.0025083500000000 ] - [ 0.0002125700000000, 0.0010336200000000, 0.0007493100000000 ] - [ -0.0003017100000000, 0.0006324900000000, -0.0000259600000000 ] - [ -0.0000783100000000, 0.0006105500000000, 0.0003948000000000 ] - [ 0.0010389300000000, -0.0000750200000000, 0.0002225700000000 ] - [ 0.0008390400000000, -0.0001796100000000, -0.0015512400000000 ] - [ 0.0003897400000000, 0.0001426900000000, 0.0000794300000000 ] - [ 0.0007050100000000, -0.0001482500000000, 0.0003016300000000 ] - [ -0.0001642300000000, -0.0006965800000000, 0.0002305000000000 ] - [ -0.0002969800000000, 0.0000584500000000, 0.0008144100000000 ] - [ -0.0006693600000000, -0.0005736600000000, 0.0001932000000000 ] - [ -0.0002803500000000, -0.0003971200000000, 0.0004335400000000 ] - [ 0.0003025700000000, 0.0004659200000000, -0.0004318200000000 ] - [ 0.0003936700000000, 0.0004720700000000, -0.0004103900000000 ] - [ 0.0004977500000000, 0.0004904300000000, -0.0002655600000000 ] - [ 0.0004732800000000, 0.0003792000000000, -0.0003446300000000 ] - [ -0.0006544700000000, 0.0002025200000000, -0.0003958700000000 ] - [ -0.0005993700000000, 0.0000322700000000, -0.0003590500000000 ] - [ -0.0005312400000000, 0.0000824900000000, -0.0003617500000000 ] - [ -0.0005315300000000, 0.0001411900000000, -0.0004032700000000 ] - [ 0.0001740400000000, -0.0006042000000000, -0.0002821400000000 ] - [ 0.0002911200000000, -0.0005971200000000, -0.0004202900000000 ] - [ 0.0002153700000000, -0.0006380700000000, -0.0003728200000000 ] - [ 0.0001136400000000, -0.0005980900000000, -0.0002916900000000 ] - [ -0.0002240700000000, 0.0005588000000000, 0.0004218200000000 ] - [ -0.0001960500000000, 0.0005798600000000, 0.0003975000000000 ] - [ -0.0001416900000000, 0.0005458100000000, 0.0003959500000000 ] - [ -0.0001534500000000, 0.0006046300000000, 0.0003632300000000 ] - [ 0.0005673100000000, -0.0001135800000000, 0.0003960800000000 ] - [ 0.0006460100000000, -0.0001568500000000, 0.0003569000000000 ] - [ 0.0006249800000000, -0.0001264300000000, 0.0004034500000000 ] - [ 0.0006480300000000, -0.0000610900000000, 0.0004671200000000 ] - [ -0.0003800600000000, -0.0004774200000000, 0.0003938900000000 ] - [ -0.0004617000000000, -0.0005714500000000, 0.0004031200000000 ] - [ -0.0003647500000000, -0.0003799100000000, 0.0003959000000000 ] - [ -0.0004050400000000, -0.0004064400000000, 0.0003611500000000 ] - [ 0.0003190300000000, 0.0004807900000000, -0.0003930500000000 ] - [ 0.0003288800000000, 0.0004256500000000, -0.0004832600000000 ] - [ 0.0005154500000000, 0.0004562500000000, -0.0003296900000000 ] - [ 0.0004069300000000, 0.0004802600000000, -0.0003326400000000 ] - [ -0.0006894800000000, 0.0001161400000000, -0.0003571400000000 ] - [ -0.0005011700000000, 0.0000520400000000, -0.0004666500000000 ] - [ -0.0006162600000000, 0.0001473500000000, -0.0003306100000000 ] - [ -0.0005924300000000, 0.0001540600000000, -0.0003576300000000 ] - [ 0.0000415400000000, -0.0005568500000000, -0.0004152300000000 ] - [ 0.0002407900000000, -0.0005425500000000, -0.0004050300000000 ] - [ 0.0001747900000000, -0.0006708900000000, -0.0002758700000000 ] - [ 0.0002131600000000, -0.0006264000000000, -0.0003120300000000 ] - [ -0.0003726100000000, 0.0007028400000000, 0.0002373000000000 ] - [ -0.0000423900000000, 0.0005308900000000, 0.0003711400000000 ] - [ -0.0001039800000000, 0.0004250100000000, 0.0004500600000000 ] - [ -0.0003582200000000, 0.0006045000000000, 0.0002981000000000 ] - [ 0.0002445700000000, -0.0001538900000000, 0.0006985100000000 ] - [ 0.0008910100000000, -0.0000953200000000, 0.0001549100000000 ] - [ 0.0004752000000000, -0.0001068200000000, 0.0004186800000000 ] - [ 0.0006527200000000, -0.0001592800000000, 0.0004032800000000 ] - [ -0.0005334800000000, -0.0005112100000000, 0.0001505200000000 ] - [ -0.0005170500000000, -0.0004247000000000, 0.0003798600000000 ] - [ -0.0003560300000000, -0.0005841700000000, 0.0003074300000000 ] - [ -0.0003921100000000, -0.0003561300000000, 0.0004635100000000 ] - [ 0.0417954200000000, -0.0001329100000000, 0.0009302000000000 ] - [ -0.0003709400000000, 0.0001214400000000, 0.0009520400000000 ] - [ -0.0001505900000000, 0.0001672800000000, 0.0009241900000000 ] - [ -0.0000781600000000, -0.0002517700000000, 0.0007465400000000 ] - [ -0.0001920500000000, -0.0004224600000000, -0.0005205000000000 ] - [ -0.0004849800000000, 0.0003538200000000, -0.0016451200000000 ] - [ 0.0000244200000000, -0.0000171900000000, -0.0009263400000000 ] - [ 0.0002670000000000, 0.0000284200000000, -0.0005865200000000 ] - [ -0.0000154600000000, 0.0000144000000000, 0.0009790000000000 ] - [ -0.0000286200000000, -0.0000291300000000, 0.0009460000000000 ] - [ 0.0000510900000000, 0.0000347700000000, 0.0009502000000000 ] - [ -0.0000244300000000, 0.0000346800000000, 0.0009506300000000 ] - [ 0.0000148500000000, 0.0000092300000000, -0.0008825800000000 ] - [ -0.0000250900000000, -0.0000051200000000, -0.0008577300000000 ] - [ 0.0000352100000000, -0.0000219700000000, -0.0008832800000000 ] - [ 0.0000034300000000, 0.0000157500000000, -0.0009140300000000 ] - [ 0.0000049400000000, -0.0000353200000000, 0.0008929900000000 ] - [ -0.0000317900000000, 0.0000168500000000, 0.0009295800000000 ] - [ -0.0000420500000000, -0.0000381100000000, 0.0009288700000000 ] - [ 0.0000542400000000, 0.0000407700000000, 0.0009367100000000 ] - [ -0.0001648900000000, 0.0000732500000000, -0.0011813900000000 ] - [ -0.0000392200000000, -0.0001398400000000, -0.0005940000000000 ] - [ 0.0001026400000000, 0.0000280700000000, -0.0010711500000000 ] - [ -0.0000081300000000, -0.0000026200000000, -0.0009573800000000 ] - [ -0.0049485700000000, 0.0021330300000000, 0.0014523100000000 ] - [ -0.0041224200000000, -0.0069621800000000, -0.0040836900000000 ] - [ 0.0033402500000000, -0.0017251800000000, 0.0026160600000000 ] - [ -0.0003462800000000, 0.0002133700000000, 0.0000029600000000 ] - [ -0.0001229300000000, 0.0000347600000000, -0.0000683700000000 ] - [ -0.0000464600000000, 0.0000761400000000, -0.0000010700000000 ] - [ -0.0000318400000000, -0.0000717700000000, 0.0000225200000000 ] - [ -0.0000533900000000, -0.0000206500000000, 0.0000922200000000 ] - [ 0.0010366100000000, -0.0002014500000000, -0.0000022600000000 ] - [ -0.0004999900000000, 0.0001096800000000, 0.0004971400000000 ] - [ 0.0000094700000000, 0.0004550900000000, -0.0003162800000000 ] - [ 0.0000347000000000, -0.0001519100000000, -0.0001969100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004952500000000, 0.0005336500000000, -0.0000379800000000 ] - [ -0.0007166400000000, 0.0012939900000000, 0.0007122500000000 ] - [ 0.0003700000000000, 0.0003792500000000, -0.0002746500000000 ] - [ 0.0003858700000000, 0.0004440200000000, -0.0003080500000000 ] - [ -0.0007623000000000, -0.0012676200000000, 0.0007122500000000 ] - [ -0.0005134400000000, 0.0001308100000000, -0.0002746500000000 ] - [ -0.0007097800000000, 0.0001620800000000, -0.0000379800000000 ] - [ -0.0005774700000000, 0.0001121600000000, -0.0003080500000000 ] - [ 0.0001434300000000, -0.0005100600000000, -0.0002746500000000 ] - [ 0.0002145200000000, -0.0006957300000000, -0.0000379800000000 ] - [ 0.0014789500000000, -0.0000263600000000, 0.0007122500000000 ] - [ 0.0001916000000000, -0.0005561800000000, -0.0003080500000000 ] - [ 0.0013332300000000, -0.0002906100000000, 0.0012340900000000 ] - [ -0.0001417300000000, 0.0008679200000000, 0.0006459000000000 ] - [ -0.0002220600000000, 0.0006008100000000, 0.0007422300000000 ] - [ -0.0001034000000000, 0.0003975700000000, 0.0004885700000000 ] - [ 0.0006313400000000, -0.0001081000000000, 0.0007422300000000 ] - [ -0.0009182900000000, -0.0010093100000000, 0.0012340900000000 ] - [ 0.0008225100000000, -0.0003112100000000, 0.0006459000000000 ] - [ 0.0003960000000000, -0.0001092400000000, 0.0004885700000000 ] - [ -0.0006807700000000, -0.0005567000000000, 0.0006459000000000 ] - [ -0.0004092900000000, -0.0004927100000000, 0.0007422300000000 ] - [ -0.0004149400000000, 0.0012999200000000, 0.0012340900000000 ] - [ -0.0002926100000000, -0.0002883300000000, 0.0004885700000000 ] - [ 0.0002031000000000, 0.0003636000000000, -0.0004743700000000 ] - [ 0.0004214100000000, 0.0004545400000000, -0.0003917500000000 ] - [ 0.0002901100000000, 0.0002865400000000, -0.0003997700000000 ] - [ 0.0005451300000000, 0.0003911900000000, -0.0003300100000000 ] - [ -0.0004164400000000, -0.0000059100000000, -0.0004743700000000 ] - [ -0.0006113500000000, 0.0002765000000000, -0.0003300100000000 ] - [ -0.0006043500000000, 0.0001376800000000, -0.0003917500000000 ] - [ -0.0003932100000000, 0.0001079700000000, -0.0003997700000000 ] - [ 0.0002133400000000, -0.0003576900000000, -0.0004743700000000 ] - [ 0.0001031000000000, -0.0003945100000000, -0.0003997700000000 ] - [ 0.0000662200000000, -0.0006677000000000, -0.0003300100000000 ] - [ 0.0001829400000000, -0.0005922200000000, -0.0003917500000000 ] - [ -0.0001357200000000, 0.0005252900000000, 0.0002830800000000 ] - [ -0.0002743300000000, 0.0005080900000000, 0.0003765800000000 ] - [ -0.0000670300000000, 0.0006776300000000, 0.0002811600000000 ] - [ -0.0002005500000000, 0.0006688500000000, 0.0001696800000000 ] - [ 0.0006203600000000, -0.0002807600000000, 0.0002811600000000 ] - [ 0.0005227800000000, -0.0001451100000000, 0.0002830800000000 ] - [ 0.0005771800000000, -0.0000164700000000, 0.0003765800000000 ] - [ 0.0006795200000000, -0.0001607500000000, 0.0001696800000000 ] - [ -0.0003028500000000, -0.0004916200000000, 0.0003765800000000 ] - [ -0.0005533300000000, -0.0003968700000000, 0.0002811600000000 ] - [ -0.0003870600000000, -0.0003801800000000, 0.0002830800000000 ] - [ -0.0004789700000000, -0.0005081000000000, 0.0001696800000000 ] - [ 0.0004863900000000, 0.0004821500000000, -0.0007399600000000 ] - [ 0.0004529600000000, 0.0004053200000000, -0.0004212000000000 ] - [ 0.0004277500000000, 0.0004351200000000, -0.0004420500000000 ] - [ 0.0004986800000000, 0.0005788500000000, -0.0003530400000000 ] - [ -0.0006607500000000, 0.0001801500000000, -0.0007399600000000 ] - [ -0.0007506300000000, 0.0001424400000000, -0.0003530400000000 ] - [ -0.0005775000000000, 0.0001896200000000, -0.0004212000000000 ] - [ -0.0005907000000000, 0.0001528900000000, -0.0004420500000000 ] - [ 0.0001743600000000, -0.0006623000000000, -0.0007399600000000 ] - [ 0.0001629500000000, -0.0005880000000000, -0.0004420500000000 ] - [ 0.0002519600000000, -0.0007212900000000, -0.0003530400000000 ] - [ 0.0001245400000000, -0.0005949400000000, -0.0004212000000000 ] - [ -0.0003886400000000, 0.0006011800000000, -0.0006316600000000 ] - [ -0.0002186500000000, 0.0005708900000000, 0.0003308800000000 ] - [ -0.0002410100000000, 0.0006929600000000, 0.0003391000000000 ] - [ -0.0001457000000000, 0.0005866000000000, 0.0003518600000000 ] - [ 0.0007149600000000, 0.0000359800000000, -0.0006316600000000 ] - [ 0.0007206200000000, -0.0001377600000000, 0.0003391000000000 ] - [ 0.0005808600000000, -0.0001671200000000, 0.0003518600000000 ] - [ 0.0006037300000000, -0.0000960900000000, 0.0003308800000000 ] - [ -0.0003263200000000, -0.0006371600000000, -0.0006316600000000 ] - [ -0.0004351600000000, -0.0004194800000000, 0.0003518600000000 ] - [ -0.0003850800000000, -0.0004748000000000, 0.0003308800000000 ] - [ -0.0004796100000000, -0.0005552000000000, 0.0003391000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007400600000000 ] - [ -0.0000802600000000, 0.0001301100000000, 0.0008842000000000 ] - [ -0.0000725500000000, -0.0001345600000000, 0.0008842000000000 ] - [ 0.0001528100000000, 0.0000044500000000, 0.0008842000000000 ] - [ -0.0004052500000000, -0.0006066400000000, -0.0010791700000000 ] - [ 0.0007279900000000, -0.0000476400000000, -0.0010791700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010527900000000 ] - [ -0.0003227400000000, 0.0006542700000000, -0.0010791700000000 ] - [ -0.0000275400000000, 0.0000702700000000, 0.0010357300000000 ] - [ 0.0000746300000000, -0.0000112900000000, 0.0010357300000000 ] - [ -0.0000470900000000, -0.0000589800000000, 0.0010357300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010095200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007853300000000 ] - [ -0.0000110900000000, 0.0000455200000000, -0.0009646500000000 ] - [ -0.0000338800000000, -0.0000323600000000, -0.0009646500000000 ] - [ 0.0000449600000000, -0.0000131600000000, -0.0009646500000000 ] - [ -0.0000824600000000, -0.0000098600000000, 0.0009503000000000 ] - [ 0.0000497700000000, -0.0000664800000000, 0.0009503000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010026000000000 ] - [ 0.0000326900000000, 0.0000763400000000, 0.0009503000000000 ] - [ 0.0001434500000000, -0.0002063700000000, -0.0008111000000000 ] - [ -0.0002504400000000, -0.0000210400000000, -0.0008111000000000 ] - [ 0.0001070000000000, 0.0002274100000000, -0.0008111000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009851100000000 ] - [ -0.0012761400000000, 0.0027938400000000, -0.0026316200000000 ] - [ 0.0030576100000000, -0.0002917500000000, -0.0026316200000000 ] - [ -0.0017814700000000, -0.0025020900000000, -0.0026316200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002840800000000 ] - [ -0.0002335800000000, -0.0001421700000000, 0.0003817100000000 ] - [ 0.0002399100000000, -0.0001312000000000, 0.0003817100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000763200000000 ] - [ -0.0000063300000000, 0.0002733700000000, 0.0003817100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033514300000000 ] - [ 0.0000014400000000, -0.0000659900000000, 0.0000595200000000 ] - [ 0.0000564300000000, 0.0000342400000000, 0.0000595200000000 ] - [ -0.0000578600000000, 0.0000317500000000, 0.0000595200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003167200000000, 0.0003593700000000, -0.0006947300000000 ] - [ 0.0014964100000000, -0.0003747800000000, -0.0014312800000000 ] - [ 0.0004224500000000, 0.0005191600000000, -0.0004705200000000 ] - [ 0.0003940000000000, 0.0004099600000000, -0.0004263900000000 ] - [ -0.0004236300000000, 0.0014833200000000, -0.0014312800000000 ] - [ -0.0006608300000000, 0.0001062800000000, -0.0004705200000000 ] - [ -0.0004695800000000, 0.0000946100000000, -0.0006947300000000 ] - [ -0.0005520300000000, 0.0001362300000000, -0.0004263900000000 ] - [ 0.0002383800000000, -0.0006254400000000, -0.0004705200000000 ] - [ 0.0001528600000000, -0.0004539700000000, -0.0006947300000000 ] - [ -0.0010727800000000, -0.0011085300000000, -0.0014312800000000 ] - [ 0.0001580400000000, -0.0005461900000000, -0.0004263900000000 ] - [ -0.0017097200000000, 0.0014229300000000, -0.0003849600000000 ] - [ -0.0002000700000000, 0.0002726900000000, 0.0001932200000000 ] - [ -0.0001281900000000, 0.0005511900000000, 0.0000990000000000 ] - [ -0.0002379700000000, 0.0007252500000000, 0.0003373400000000 ] - [ 0.0005414400000000, -0.0001645700000000, 0.0000990000000000 ] - [ 0.0020871500000000, 0.0007692000000000, -0.0003849600000000 ] - [ 0.0003361900000000, 0.0000369300000000, 0.0001932200000000 ] - [ 0.0007470700000000, -0.0001565400000000, 0.0003373400000000 ] - [ -0.0001361200000000, -0.0003096100000000, 0.0001932200000000 ] - [ -0.0004132400000000, -0.0003866100000000, 0.0000990000000000 ] - [ -0.0003774300000000, -0.0021921300000000, -0.0003849600000000 ] - [ -0.0005091100000000, -0.0005687100000000, 0.0003373400000000 ] - [ 0.0006074900000000, 0.0005586100000000, -0.0002232700000000 ] - [ 0.0004012800000000, 0.0004032000000000, -0.0002931400000000 ] - [ 0.0005588600000000, 0.0005888600000000, -0.0002917700000000 ] - [ 0.0003136700000000, 0.0005210500000000, -0.0003494400000000 ] - [ -0.0007875100000000, 0.0002468000000000, -0.0002232700000000 ] - [ -0.0006080700000000, 0.0000111200000000, -0.0003494400000000 ] - [ -0.0005498200000000, 0.0001459200000000, -0.0002931400000000 ] - [ -0.0007894000000000, 0.0001895600000000, -0.0002917700000000 ] - [ 0.0001800200000000, -0.0008054100000000, -0.0002232700000000 ] - [ 0.0002305400000000, -0.0007784200000000, -0.0002917700000000 ] - [ 0.0002944100000000, -0.0005321700000000, -0.0003494400000000 ] - [ 0.0001485400000000, -0.0005491200000000, -0.0002931400000000 ] - [ -0.0001966200000000, 0.0005992600000000, 0.0003772000000000 ] - [ -0.0001029100000000, 0.0006960800000000, 0.0003115100000000 ] - [ -0.0002689900000000, 0.0005036100000000, 0.0003800900000000 ] - [ -0.0001721400000000, 0.0004818500000000, 0.0004969400000000 ] - [ 0.0005706300000000, -0.0000188500000000, 0.0003800900000000 ] - [ 0.0006172900000000, -0.0001293500000000, 0.0003772000000000 ] - [ 0.0006542800000000, -0.0002589200000000, 0.0003115100000000 ] - [ 0.0005033600000000, -0.0000918500000000, 0.0004969400000000 ] - [ -0.0005513700000000, -0.0004371600000000, 0.0003115100000000 ] - [ -0.0003016500000000, -0.0004847600000000, 0.0003800900000000 ] - [ -0.0004206600000000, -0.0004699100000000, 0.0003772000000000 ] - [ -0.0003312200000000, -0.0003900000000000, 0.0004969400000000 ] - [ 0.0003206700000000, 0.0003609600000000, -0.0002274200000000 ] - [ 0.0003857500000000, 0.0004448100000000, -0.0004260300000000 ] - [ 0.0004119400000000, 0.0004577000000000, -0.0003819300000000 ] - [ 0.0003169500000000, 0.0003341500000000, -0.0004705200000000 ] - [ -0.0004729300000000, 0.0000972300000000, -0.0002274200000000 ] - [ -0.0004478600000000, 0.0001074200000000, -0.0004705200000000 ] - [ -0.0005780900000000, 0.0001116700000000, -0.0004260300000000 ] - [ -0.0006023500000000, 0.0001279000000000, -0.0003819300000000 ] - [ 0.0001522600000000, -0.0004581900000000, -0.0002274200000000 ] - [ 0.0001904100000000, -0.0005856100000000, -0.0003819300000000 ] - [ 0.0001309000000000, -0.0004415600000000, -0.0004705200000000 ] - [ 0.0001923400000000, -0.0005564700000000, -0.0004260300000000 ] - [ 0.0000901500000000, 0.0004930300000000, 0.0015316700000000 ] - [ -0.0001473700000000, 0.0005961300000000, 0.0004137500000000 ] - [ -0.0001671300000000, 0.0004780400000000, 0.0004213300000000 ] - [ -0.0002049100000000, 0.0005787200000000, 0.0004196000000000 ] - [ 0.0003819000000000, -0.0003245900000000, 0.0015316700000000 ] - [ 0.0004975600000000, -0.0000942800000000, 0.0004213300000000 ] - [ 0.0006036400000000, -0.0001119000000000, 0.0004196000000000 ] - [ 0.0005899500000000, -0.0001704400000000, 0.0004137500000000 ] - [ -0.0004720500000000, -0.0001684400000000, 0.0015316700000000 ] - [ -0.0003987300000000, -0.0004668200000000, 0.0004196000000000 ] - [ -0.0004425800000000, -0.0004256900000000, 0.0004137500000000 ] - [ -0.0003304300000000, -0.0003837600000000, 0.0004213300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012055300000000 ] - [ 0.0000791600000000, -0.0001299800000000, 0.0009900200000000 ] - [ 0.0000729800000000, 0.0001335400000000, 0.0009900200000000 ] - [ -0.0001521400000000, -0.0000035700000000, 0.0009900200000000 ] - [ 0.0003835600000000, 0.0005785600000000, -0.0007106200000000 ] - [ -0.0006928300000000, 0.0000428900000000, -0.0007106200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007067300000000 ] - [ 0.0003092700000000, -0.0006214500000000, -0.0007106200000000 ] - [ 0.0000138900000000, -0.0000897800000000, 0.0008170700000000 ] - [ -0.0000847000000000, 0.0000328600000000, 0.0008170700000000 ] - [ 0.0000708000000000, 0.0000569200000000, 0.0008170700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007895200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010795600000000 ] - [ -0.0000157700000000, -0.0000489600000000, -0.0008947600000000 ] - [ 0.0000502900000000, 0.0000108200000000, -0.0008947600000000 ] - [ -0.0000345100000000, 0.0000381400000000, -0.0008947600000000 ] - [ -0.0000384100000000, -0.0000041000000000, 0.0008144100000000 ] - [ 0.0000227600000000, -0.0000312200000000, 0.0008144100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008517500000000 ] - [ 0.0000156500000000, 0.0000353200000000, 0.0008144100000000 ] - [ -0.0002433900000000, 0.0002982700000000, -0.0010399000000000 ] - [ 0.0003800100000000, 0.0000616400000000, -0.0010399000000000 ] - [ -0.0001366200000000, -0.0003599100000000, -0.0010399000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009121500000000 ] - [ 0.0013019300000000, -0.0027806200000000, 0.0025494100000000 ] - [ -0.0030590500000000, 0.0002628100000000, 0.0025494100000000 ] - [ 0.0017571200000000, 0.0025178100000000, 0.0025494100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002995700000000 ] - [ 0.0002320900000000, 0.0001258800000000, -0.0003955500000000 ] - [ -0.0002250600000000, 0.0001380600000000, -0.0003955500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001185100000000 ] - [ -0.0000070300000000, -0.0002639400000000, -0.0003955500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034082500000000 ] - [ -0.0000014600000000, 0.0000647200000000, -0.0000140900000000 ] - [ -0.0000553200000000, -0.0000336300000000, -0.0000140900000000 ] - [ 0.0000567800000000, -0.0000311000000000, -0.0000140900000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000001545401, 0.0000000000000000 ] forces: - [ 0.0206287900000000, 0.0148998400000000, 0.0101940600000000 ] - [ -0.0004652600000000, 0.0029883200000000, -0.0001002700000000 ] - [ -0.0007242400000000, 0.0005854600000000, 0.0002994900000000 ] - [ -0.0005126800000000, -0.0000298700000000, 0.0006520900000000 ] - [ 0.0524353200000000, 0.0061817900000000, -0.0301320100000000 ] - [ -0.0030125800000000, -0.0003100600000000, -0.0010218900000000 ] - [ -0.0010858100000000, 0.0012183200000000, -0.0001244700000000 ] - [ -0.0010067100000000, -0.0003808800000000, -0.0003731000000000 ] - [ 0.0286901200000000, -0.0176313200000000, 0.0176236400000000 ] - [ -0.0011582400000000, -0.0013922900000000, -0.0011470800000000 ] - [ -0.0015151900000000, 0.0003149200000000, -0.0008666800000000 ] - [ -0.0017569800000000, 0.0009480600000000, -0.0009894000000000 ] - [ 0.0284676200000000, -0.0170169200000000, 0.0188835100000000 ] - [ -0.0014871500000000, -0.0002238100000000, -0.0003291900000000 ] - [ -0.0019111500000000, 0.0014859200000000, -0.0000821000000000 ] - [ -0.0021195000000000, 0.0020305600000000, -0.0001542000000000 ] - [ 0.0514199900000000, 0.0056295900000000, -0.0275627400000000 ] - [ -0.0019365300000000, -0.0006202700000000, -0.0001673600000000 ] - [ 0.0001123200000000, 0.0009374000000000, 0.0006577300000000 ] - [ 0.0001318000000000, -0.0006483900000000, 0.0004504100000000 ] - [ 0.0196334700000000, 0.0141589400000000, 0.0109825900000000 ] - [ -0.0012718600000000, 0.0021358400000000, 0.0007380300000000 ] - [ -0.0015571600000000, -0.0003163900000000, 0.0010738000000000 ] - [ -0.0013193900000000, -0.0008096800000000, 0.0014922000000000 ] - [ -0.0002006500000000, -0.0004232200000000, -0.0012036400000000 ] - [ 0.0001759100000000, 0.0008990200000000, 0.0007633700000000 ] - [ 0.0004763300000000, 0.0005141400000000, -0.0005071700000000 ] - [ 0.0006973800000000, 0.0005683500000000, -0.0003152300000000 ] - [ 0.0003878100000000, 0.0005877600000000, -0.0015355100000000 ] - [ -0.0006674500000000, -0.0000667400000000, -0.0003417000000000 ] - [ -0.0001059000000000, 0.0006945900000000, 0.0006262600000000 ] - [ -0.0003946600000000, 0.0000120200000000, -0.0005481600000000 ] - [ -0.0000342900000000, -0.0005039700000000, -0.0001958200000000 ] - [ 0.0012895900000000, -0.0016349800000000, -0.0005552800000000 ] - [ 0.0004981800000000, -0.0011472500000000, -0.0004306100000000 ] - [ 0.0001282300000000, -0.0004853100000000, -0.0003198100000000 ] - [ -0.0002011400000000, 0.0007963900000000, 0.0005328800000000 ] - [ 0.0002617000000000, 0.0004569500000000, 0.0005040800000000 ] - [ 0.0003710500000000, 0.0003080500000000, 0.0003229500000000 ] - [ -0.0002061100000000, 0.0008280600000000, 0.0006115500000000 ] - [ 0.0003880400000000, -0.0004753800000000, 0.0000165600000000 ] - [ 0.0010757900000000, 0.0000011900000000, 0.0005393200000000 ] - [ 0.0001873400000000, -0.0000328000000000, 0.0004110900000000 ] - [ 0.0010259600000000, 0.0002145900000000, 0.0000599900000000 ] - [ -0.0000342300000000, -0.0006018300000000, 0.0006869600000000 ] - [ -0.0004596700000000, -0.0006444100000000, 0.0001166900000000 ] - [ -0.0003712000000000, -0.0002787600000000, 0.0006838000000000 ] - [ -0.0002151100000000, -0.0005823900000000, 0.0003830600000000 ] - [ 0.0004356300000000, 0.0006140400000000, -0.0001286400000000 ] - [ 0.0005814300000000, 0.0003323000000000, -0.0004061300000000 ] - [ 0.0007933700000000, 0.0002279000000000, -0.0001540900000000 ] - [ 0.0003618300000000, 0.0002693700000000, -0.0006275000000000 ] - [ -0.0001194300000000, 0.0002553800000000, -0.0002594900000000 ] - [ -0.0007718600000000, -0.0002044200000000, -0.0007687600000000 ] - [ -0.0001118100000000, 0.0004902400000000, -0.0007730100000000 ] - [ -0.0010356600000000, 0.0002190700000000, -0.0003463400000000 ] - [ 0.0001507500000000, -0.0003827200000000, -0.0002859100000000 ] - [ 0.0006249400000000, -0.0007147400000000, -0.0002793300000000 ] - [ 0.0007225100000000, -0.0008448200000000, -0.0005043500000000 ] - [ 0.0002147200000000, -0.0003357300000000, -0.0001621000000000 ] - [ -0.0002000800000000, 0.0007033700000000, 0.0004609300000000 ] - [ 0.0001099000000000, 0.0000225800000000, 0.0003097400000000 ] - [ 0.0009874400000000, -0.0005218900000000, 0.0002055600000000 ] - [ -0.0004139100000000, 0.0006818500000000, 0.0004940900000000 ] - [ 0.0010645300000000, 0.0004172200000000, 0.0013670600000000 ] - [ 0.0007767000000000, -0.0002567100000000, 0.0002079100000000 ] - [ 0.0015521700000000, 0.0003060800000000, -0.0007124600000000 ] - [ 0.0005541300000000, -0.0003046300000000, 0.0003436800000000 ] - [ -0.0006741200000000, 0.0000100700000000, 0.0015428800000000 ] - [ -0.0010303700000000, -0.0012885600000000, -0.0005016100000000 ] - [ -0.0001355900000000, -0.0002819800000000, 0.0004831700000000 ] - [ -0.0003013700000000, -0.0004018100000000, 0.0001925300000000 ] - [ 0.0048697900000000, -0.0064267500000000, -0.0003580400000000 ] - [ 0.0041718100000000, 0.0025874900000000, 0.0040079600000000 ] - [ -0.0033461400000000, -0.0027010700000000, -0.0007856900000000 ] - [ 0.0003259900000000, 0.0001940700000000, 0.0009499900000000 ] - [ -0.0033090000000000, -0.0025627600000000, -0.0026871900000000 ] - [ 0.0003477700000000, 0.0002401400000000, -0.0008869600000000 ] - [ 0.0049764400000000, -0.0065078700000000, -0.0021922000000000 ] - [ 0.0040328500000000, 0.0025809400000000, 0.0021193300000000 ] - [ -0.0010272500000000, -0.0001782000000000, 0.0009318100000000 ] - [ 0.0004945300000000, 0.0001203400000000, 0.0009747400000000 ] - [ 0.0000433500000000, -0.0001862100000000, 0.0009996500000000 ] - [ -0.0000898000000000, 0.0004482700000000, 0.0008957400000000 ] - [ 0.0000919400000000, -0.0000377300000000, -0.0007209400000000 ] - [ 0.0000738500000000, 0.0000277000000000, -0.0011533300000000 ] - [ 0.0000686200000000, 0.0001212700000000, -0.0009618400000000 ] - [ 0.0000363300000000, -0.0000974200000000, -0.0009505900000000 ] - [ -0.0000084800000000, 0.0001232000000000, 0.0008951900000000 ] - [ 0.0001061800000000, -0.0000359100000000, 0.0008835800000000 ] - [ -0.0000388900000000, -0.0000320200000000, 0.0011536700000000 ] - [ 0.0001674100000000, -0.0000140800000000, 0.0006762200000000 ] - [ -0.0010792800000000, -0.0002371700000000, -0.0009113700000000 ] - [ 0.0005602000000000, 0.0001240000000000, -0.0009655900000000 ] - [ -0.0000319100000000, -0.0001646200000000, -0.0009199000000000 ] - [ 0.0000227500000000, 0.0004580200000000, -0.0010184300000000 ] - [ -0.2054122800000000, -0.0000016100000000, 0.0000181800000000 ] - [ 0.0055832000000000, -0.0011865600000000, -0.0005039800000000 ] - [ 0.0044009900000000, 0.0005026200000000, -0.0001099800000000 ] - [ 0.0064575700000000, 0.0006839200000000, 0.0006208900000000 ] - [ -0.0036268800000000, -0.0000493700000000, 0.0010361300000000 ] - [ 0.0007247600000000, 0.0000141400000000, -0.0000096400000000 ] - [ -0.0008359700000000, -0.0015912400000000, -0.0012854300000000 ] - [ -0.0009263100000000, 0.0016428100000000, 0.0003111400000000 ] - [ -0.0008221200000000, -0.0015771800000000, -0.0013261200000000 ] - [ -0.0008996900000000, 0.0016267300000000, 0.0002699800000000 ] - [ -0.0036838100000000, -0.0000491700000000, 0.0010018400000000 ] - [ 0.0006937200000000, -0.0000092800000000, 0.0000006300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0090184000000000, 0.0285018400000000, 0.0322946500000000 ] - [ 0.0011691900000000, -0.0000175300000000, 0.0004805600000000 ] - [ 0.0002318200000000, 0.0008425500000000, 0.0001643400000000 ] - [ 0.0008075600000000, 0.0014141800000000, 0.0020747800000000 ] - [ -0.0291925200000000, -0.0064407500000000, 0.0322946500000000 ] - [ -0.0016285000000000, -0.0000077200000000, 0.0020747800000000 ] - [ -0.0005694100000000, 0.0010213100000000, 0.0004805600000000 ] - [ -0.0008455800000000, -0.0002205100000000, 0.0001643400000000 ] - [ 0.0201741200000000, -0.0220610900000000, 0.0322946500000000 ] - [ 0.0006137600000000, -0.0006220400000000, 0.0001643400000000 ] - [ 0.0008209400000000, -0.0014064600000000, 0.0020747800000000 ] - [ -0.0005997700000000, -0.0010037800000000, 0.0004805600000000 ] - [ 0.0205539000000000, -0.0218150000000000, 0.0337245400000000 ] - [ 0.0002357400000000, 0.0005485300000000, 0.0009449200000000 ] - [ 0.0004933800000000, -0.0002958800000000, 0.0029017400000000 ] - [ -0.0010358500000000, 0.0001678400000000, 0.0012534700000000 ] - [ -0.0291692900000000, -0.0068927000000000, 0.0337245400000000 ] - [ -0.0005029300000000, -0.0002793400000000, 0.0029017400000000 ] - [ 0.0006632800000000, 0.0008131500000000, 0.0012534700000000 ] - [ 0.0003571700000000, -0.0004784200000000, 0.0009449200000000 ] - [ 0.0086153900000000, 0.0287077000000000, 0.0337245400000000 ] - [ 0.0003725700000000, -0.0009809900000000, 0.0012534700000000 ] - [ -0.0005929100000000, -0.0000701100000000, 0.0009449200000000 ] - [ 0.0000095500000000, 0.0005752200000000, 0.0029017400000000 ] - [ 0.0000137200000000, -0.0003249100000000, -0.0012177000000000 ] - [ 0.0017206000000000, 0.0007963400000000, -0.0008731000000000 ] - [ -0.0001451400000000, -0.0000452900000000, -0.0012229500000000 ] - [ 0.0004331300000000, 0.0006412700000000, -0.0004915800000000 ] - [ -0.0015499500000000, 0.0010919100000000, -0.0008731000000000 ] - [ 0.0001117900000000, -0.0001030500000000, -0.0012229500000000 ] - [ 0.0002745200000000, 0.0001743300000000, -0.0012177000000000 ] - [ -0.0007719200000000, 0.0000544700000000, -0.0004915800000000 ] - [ 0.0000333500000000, 0.0001483400000000, -0.0012229500000000 ] - [ -0.0002882400000000, 0.0001505800000000, -0.0012177000000000 ] - [ -0.0001706500000000, -0.0018882600000000, -0.0008731000000000 ] - [ 0.0003387900000000, -0.0006957300000000, -0.0004915800000000 ] - [ 0.0000506400000000, 0.0000153300000000, 0.0002780100000000 ] - [ -0.0000066200000000, 0.0000952800000000, 0.0005128200000000 ] - [ -0.0005834900000000, 0.0007004700000000, 0.0008753300000000 ] - [ -0.0002424300000000, 0.0013762200000000, -0.0003613500000000 ] - [ -0.0000120400000000, -0.0000515200000000, 0.0002780100000000 ] - [ 0.0008983700000000, 0.0001550900000000, 0.0008753300000000 ] - [ 0.0013130500000000, -0.0004781600000000, -0.0003613500000000 ] - [ 0.0000858200000000, -0.0000419100000000, 0.0005128200000000 ] - [ -0.0000385900000000, 0.0000361900000000, 0.0002780100000000 ] - [ -0.0010706300000000, -0.0008980600000000, -0.0003613500000000 ] - [ -0.0000792100000000, -0.0000533700000000, 0.0005128200000000 ] - [ -0.0003148700000000, -0.0008555500000000, 0.0008753300000000 ] - [ 0.0007769400000000, 0.0008880600000000, -0.0001552700000000 ] - [ 0.0004969000000000, 0.0001162900000000, 0.0001640200000000 ] - [ 0.0007787200000000, 0.0009808400000000, -0.0004122100000000 ] - [ -0.0002113700000000, 0.0000685700000000, -0.0012751900000000 ] - [ -0.0003491600000000, 0.0003721800000000, 0.0001640200000000 ] - [ -0.0012388000000000, 0.0001839700000000, -0.0004122100000000 ] - [ -0.0011575500000000, 0.0002288200000000, -0.0001552700000000 ] - [ 0.0000463000000000, -0.0002173400000000, -0.0012751900000000 ] - [ 0.0004600700000000, -0.0011648200000000, -0.0004122100000000 ] - [ 0.0003806100000000, -0.0011168800000000, -0.0001552700000000 ] - [ -0.0001477400000000, -0.0004884700000000, 0.0001640200000000 ] - [ 0.0001650700000000, 0.0001487600000000, -0.0012751900000000 ] - [ -0.0000504900000000, 0.0004330900000000, 0.0002591300000000 ] - [ -0.0005021500000000, -0.0007219400000000, -0.0001337300000000 ] - [ -0.0006449000000000, 0.0012757800000000, -0.0004822900000000 ] - [ -0.0003127600000000, 0.0013210200000000, -0.0003030600000000 ] - [ 0.0014273100000000, -0.0000793900000000, -0.0004822900000000 ] - [ 0.0004003100000000, -0.0001728200000000, 0.0002591300000000 ] - [ -0.0003741400000000, 0.0007958400000000, -0.0001337300000000 ] - [ 0.0013004200000000, -0.0003896500000000, -0.0003030600000000 ] - [ 0.0008762900000000, -0.0000739000000000, -0.0001337300000000 ] - [ -0.0007824100000000, -0.0011963900000000, -0.0004822900000000 ] - [ -0.0003498200000000, -0.0002602700000000, 0.0002591300000000 ] - [ -0.0009876500000000, -0.0009313700000000, -0.0003030600000000 ] - [ -0.0014245100000000, 0.0037860200000000, -0.0016616600000000 ] - [ 0.0039910400000000, -0.0006593500000000, -0.0016616600000000 ] - [ -0.0025665400000000, -0.0031266700000000, -0.0016616600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006637200000000 ] - [ -0.0026252200000000, -0.0032385000000000, -0.0034346000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012068900000000 ] - [ -0.0014920100000000, 0.0038927500000000, -0.0034346000000000 ] - [ 0.0041172300000000, -0.0006542600000000, -0.0034346000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043031000000000 ] - [ -0.0004905800000000, 0.0000668300000000, 0.0008931600000000 ] - [ 0.0001874100000000, -0.0004582700000000, 0.0008931600000000 ] - [ 0.0003031700000000, 0.0003914400000000, 0.0008931600000000 ] - [ -0.0000806300000000, 0.0001676500000000, -0.0005123200000000 ] - [ 0.0001855000000000, -0.0000140000000000, -0.0005123200000000 ] - [ -0.0001048700000000, -0.0001536500000000, -0.0005123200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008153600000000 ] - [ -0.0000710500000000, 0.0000637400000000, 0.0012551200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010566000000000 ] - [ 0.0000907300000000, 0.0000296600000000, 0.0012551200000000 ] - [ -0.0000196800000000, -0.0000934000000000, 0.0012551200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024021400000000 ] - [ -0.0005028500000000, -0.0001456300000000, -0.0008608400000000 ] - [ 0.0003775500000000, -0.0003626700000000, -0.0008608400000000 ] - [ 0.0001253000000000, 0.0005083000000000, -0.0008608400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1865003200000000 ] - [ -0.0004960800000000, 0.0004291200000000, -0.0056680700000000 ] - [ -0.0001235900000000, -0.0006441700000000, -0.0056680700000000 ] - [ 0.0006196700000000, 0.0002150600000000, -0.0056680700000000 ] - [ 0.0010311000000000, -0.0009145200000000, -0.0012054200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052811800000000 ] - [ -0.0013075500000000, -0.0004357000000000, -0.0012054200000000 ] - [ 0.0002764500000000, 0.0013502200000000, -0.0012054200000000 ] - [ -0.0013007100000000, -0.0004026700000000, -0.0012789200000000 ] - [ 0.0003016300000000, 0.0013277900000000, -0.0012789200000000 ] - [ 0.0009990800000000, -0.0009251100000000, -0.0012789200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052368300000000 ]