# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff50c57d-88fb-4a83-816f-3dcd94c6ea91/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 LaBr3 / P6_3/m (176) / materials id 23263](https://mdr.nims.go.jp/datasets/76336d03-aa15-453a-b76f-7baa0e0fb6f8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.916437760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.958218880000000, 6.855836210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.449872700000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.614487860000000, 0.700244420000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.914243440000000, 0.614487860000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.385512140000000, 0.299755580000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.085756560000000, 0.385512140000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.299755580000000, 0.914243440000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.700244420000000, 0.085756560000000, 0.250000000000000 ] mass: 79.904000 - symbol: La # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.126319441940512, 0.072930563783116, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.145861127566232, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.224725529788751 ] # c*unit_cell: lattice: - [ 7.916437760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.958218880000000, 6.855836210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.449872700000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.614487860000000, 0.700244420000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.914243440000000, 0.614487860000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.385512140000000, 0.299755580000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.085756560000000, 0.385512140000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.299755580000000, 0.914243440000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.700244420000000, 0.085756560000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 8supercell: lattice: - [ 15.832875520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.916437760000000, 13.711672419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.799490800000001 ] # c points: - symbol: Br # 1 coordinates: [ 0.307243930000000, 0.350122210000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.807243930000000, 0.350122210000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.307243930000000, 0.850122210000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.807243930000000, 0.850122210000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.307243930000000, 0.350122210000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.807243930000000, 0.350122210000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.307243930000000, 0.850122210000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.807243930000000, 0.850122210000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.307243930000000, 0.350122210000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 10 coordinates: [ 0.807243930000000, 0.350122210000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 11 coordinates: [ 0.307243930000000, 0.850122210000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 12 coordinates: [ 0.807243930000000, 0.850122210000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.307243930000000, 0.350122210000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.807243930000000, 0.350122210000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 15 coordinates: [ 0.307243930000000, 0.850122210000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 16 coordinates: [ 0.807243930000000, 0.850122210000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 17 coordinates: [ 0.457121720000000, 0.307243930000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.957121720000000, 0.307243930000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.457121720000000, 0.807243930000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.957121720000000, 0.807243930000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.457121720000000, 0.307243930000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 22 coordinates: [ 0.957121720000000, 0.307243930000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 23 coordinates: [ 0.457121720000000, 0.807243930000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.957121720000000, 0.807243930000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 25 coordinates: [ 0.457121720000000, 0.307243930000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 26 coordinates: [ 0.957121720000000, 0.307243930000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 27 coordinates: [ 0.457121720000000, 0.807243930000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 28 coordinates: [ 0.957121720000000, 0.807243930000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 29 coordinates: [ 0.457121720000000, 0.307243930000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 30 coordinates: [ 0.957121720000000, 0.307243930000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 31 coordinates: [ 0.457121720000000, 0.807243930000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 32 coordinates: [ 0.957121720000000, 0.807243930000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 33 coordinates: [ 0.192756070000000, 0.149877790000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.692756070000000, 0.149877790000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.192756070000000, 0.649877790000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.692756070000000, 0.649877790000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.192756070000000, 0.149877790000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.692756070000000, 0.149877790000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.192756070000000, 0.649877790000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.692756070000000, 0.649877790000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.192756070000000, 0.149877790000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 42 coordinates: [ 0.692756070000000, 0.149877790000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 43 coordinates: [ 0.192756070000000, 0.649877790000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 44 coordinates: [ 0.692756070000000, 0.649877790000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 45 coordinates: [ 0.192756070000000, 0.149877790000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 46 coordinates: [ 0.692756070000000, 0.149877790000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 47 coordinates: [ 0.192756070000000, 0.649877790000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 48 coordinates: [ 0.692756070000000, 0.649877790000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.042878280000000, 0.192756070000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.542878280000000, 0.192756070000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.042878280000000, 0.692756070000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.542878280000000, 0.692756070000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.042878280000000, 0.192756070000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.542878280000000, 0.192756070000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.042878280000000, 0.692756070000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.542878280000000, 0.692756070000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.042878280000000, 0.192756070000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.542878280000000, 0.192756070000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.042878280000000, 0.692756070000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.542878280000000, 0.692756070000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.042878280000000, 0.192756070000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 62 coordinates: [ 0.542878280000000, 0.192756070000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 63 coordinates: [ 0.042878280000000, 0.692756070000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 64 coordinates: [ 0.542878280000000, 0.692756070000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 65 coordinates: [ 0.149877790000000, 0.457121720000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.649877790000000, 0.457121720000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.149877790000000, 0.957121720000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.649877790000000, 0.957121720000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.149877790000000, 0.457121720000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.649877790000000, 0.457121720000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.149877790000000, 0.957121720000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.649877790000000, 0.957121720000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.149877790000000, 0.457121720000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 74 coordinates: [ 0.649877790000000, 0.457121720000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 75 coordinates: [ 0.149877790000000, 0.957121720000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 76 coordinates: [ 0.649877790000000, 0.957121720000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 77 coordinates: [ 0.149877790000000, 0.457121720000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 78 coordinates: [ 0.649877790000000, 0.457121720000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 79 coordinates: [ 0.149877790000000, 0.957121720000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 80 coordinates: [ 0.649877790000000, 0.957121720000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 81 coordinates: [ 0.350122210000000, 0.042878280000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.850122210000000, 0.042878280000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.350122210000000, 0.542878280000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.850122210000000, 0.542878280000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.350122210000000, 0.042878280000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.850122210000000, 0.042878280000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.350122210000000, 0.542878280000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.850122210000000, 0.542878280000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.350122210000000, 0.042878280000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 90 coordinates: [ 0.850122210000000, 0.042878280000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 91 coordinates: [ 0.350122210000000, 0.542878280000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 92 coordinates: [ 0.850122210000000, 0.542878280000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 93 coordinates: [ 0.350122210000000, 0.042878280000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 94 coordinates: [ 0.850122210000000, 0.042878280000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 95 coordinates: [ 0.350122210000000, 0.542878280000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 96 coordinates: [ 0.850122210000000, 0.542878280000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: La # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 121 coordinates: [ 0.166666665000000, 0.333333335000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 122 coordinates: [ 0.666666665000000, 0.333333335000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 123 coordinates: [ 0.166666665000000, 0.833333335000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 124 coordinates: [ 0.666666665000000, 0.833333335000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 125 coordinates: [ 0.166666665000000, 0.333333335000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 126 coordinates: [ 0.666666665000000, 0.333333335000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 127 coordinates: [ 0.166666665000000, 0.833333335000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 128 coordinates: [ 0.666666665000000, 0.833333335000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 113born_effective_charge:- # 1 (Br) - [ -1.534227310000000, 0.463284170000000, 0.000000000000000 ] - [ 0.501741020000000, -0.920969730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.529123530000000 ]- # 2 (Br) - [ -1.492152289921689, -0.526033044522408, 0.000000000000000 ] - [ -0.487576193840830, -0.963044750078311, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.529123530000000 ]- # 3 (Br) - [ -1.534227310000000, 0.463284170000000, 0.000000000000000 ] - [ 0.501741020000000, -0.920969730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.529123530000000 ]- # 4 (Br) - [ -1.492152289921689, -0.526033044522408, 0.000000000000000 ] - [ -0.487576193840830, -0.963044750078311, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.529123530000000 ]- # 5 (Br) - [ -0.656415960078311, 0.005063599003906, 0.000000000000000 ] - [ 0.043520449319591, -1.798781079921689, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.529123530000000 ]- # 6 (Br) - [ -0.656415960078311, 0.005063599003906, 0.000000000000000 ] - [ 0.043520449319591, -1.798781079921689, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.529123530000000 ]- # 7 (La) - [ 3.682795550000000, 0.057685280000000, 0.000000000000000 ] - [ -0.057685280000000, 3.682795550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.587370600000000 ]- # 8 (La) - [ 3.682795550000000, 0.057685280000000, 0.000000000000000 ] - [ -0.057685280000000, 3.682795550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.587370600000000 ]dielectric_constant: - [ 4.490819680000000, -0.000003170000000, 0.000000000000000 ] - [ 0.000003170000000, 4.490819680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.944594810000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0440376700000000, 0.0038659700000000, 0.0000000000000000 ] - [ -0.0025639200000000, -0.0007837800000000, 0.0000000000000000 ] - [ -0.0028767700000000, -0.0009165700000000, 0.0000000000000000 ] - [ -0.0032336500000000, -0.0005712200000000, 0.0000000000000000 ] - [ -0.0039241700000000, -0.0004412600000000, -0.0004300100000000 ] - [ -0.0028133200000000, -0.0007405600000000, 0.0000740400000000 ] - [ -0.0029651300000000, -0.0008832000000000, 0.0000692000000000 ] - [ -0.0032134400000000, -0.0005924200000000, -0.0000051400000000 ] - [ -0.0032743300000000, -0.0005970500000000, 0.0000000000000000 ] - [ -0.0029870000000000, -0.0007093900000000, 0.0000000000000000 ] - [ -0.0030311200000000, -0.0007534400000000, 0.0000000000000000 ] - [ -0.0031812300000000, -0.0006184600000000, 0.0000000000000000 ] - [ -0.0039241700000000, -0.0004412600000000, 0.0004300100000000 ] - [ -0.0028133200000000, -0.0007405600000000, -0.0000740400000000 ] - [ -0.0029651300000000, -0.0008832000000000, -0.0000692000000000 ] - [ -0.0032134400000000, -0.0005924200000000, 0.0000051400000000 ] - [ 0.0033512300000000, -0.0039545100000000, -0.0042757700000000 ] - [ -0.0002938300000000, -0.0027182800000000, 0.0000449900000000 ] - [ -0.0010134100000000, -0.0031501900000000, 0.0000346000000000 ] - [ -0.0010350700000000, -0.0030821900000000, -0.0000480200000000 ] - [ 0.0033512300000000, -0.0039545100000000, 0.0042757700000000 ] - [ -0.0002938300000000, -0.0027182800000000, -0.0000449900000000 ] - [ -0.0010134100000000, -0.0031501900000000, -0.0000346000000000 ] - [ -0.0010350700000000, -0.0030821900000000, 0.0000480200000000 ] - [ -0.0010281100000000, -0.0029889400000000, 0.0001238900000000 ] - [ -0.0008948100000000, -0.0029921500000000, -0.0000803900000000 ] - [ -0.0009898700000000, -0.0030687200000000, -0.0000430300000000 ] - [ -0.0009983800000000, -0.0030403400000000, 0.0000320200000000 ] - [ -0.0010281100000000, -0.0029889400000000, -0.0001238900000000 ] - [ -0.0008948100000000, -0.0029921500000000, 0.0000803900000000 ] - [ -0.0009898700000000, -0.0030687200000000, 0.0000430300000000 ] - [ -0.0009983800000000, -0.0030403400000000, -0.0000320200000000 ] - [ 0.0013535300000000, 0.0010641600000000, -0.0006687400000000 ] - [ 0.0035692100000000, 0.0005784900000000, 0.0000706300000000 ] - [ 0.0032816200000000, 0.0004246500000000, 0.0001036400000000 ] - [ 0.0030172600000000, 0.0007637500000000, -0.0000216100000000 ] - [ 0.0013535300000000, 0.0010641600000000, 0.0006687400000000 ] - [ 0.0035692100000000, 0.0005784900000000, -0.0000706300000000 ] - [ 0.0032816200000000, 0.0004246500000000, -0.0001036400000000 ] - [ 0.0030172600000000, 0.0007637500000000, 0.0000216100000000 ] - [ 0.0028664800000000, 0.0007584400000000, 0.0000969200000000 ] - [ 0.0033089500000000, 0.0006158600000000, -0.0000035800000000 ] - [ 0.0032277800000000, 0.0005207800000000, -0.0000823800000000 ] - [ 0.0030369200000000, 0.0007283500000000, 0.0000210100000000 ] - [ 0.0028664800000000, 0.0007584400000000, -0.0000969200000000 ] - [ 0.0033089500000000, 0.0006158600000000, 0.0000035800000000 ] - [ 0.0032277800000000, 0.0005207800000000, 0.0000823800000000 ] - [ 0.0030369200000000, 0.0007283500000000, -0.0000210100000000 ] - [ 0.0061982300000000, 0.0062422000000000, 0.0000000000000000 ] - [ 0.0018684700000000, 0.0033703800000000, 0.0000000000000000 ] - [ 0.0010202000000000, 0.0028996600000000, 0.0000000000000000 ] - [ 0.0008492400000000, 0.0029691600000000, 0.0000000000000000 ] - [ 0.0011795900000000, 0.0037692400000000, -0.0009341200000000 ] - [ 0.0013532200000000, 0.0029976000000000, 0.0004661600000000 ] - [ 0.0010135600000000, 0.0029857300000000, 0.0000500100000000 ] - [ 0.0008885800000000, 0.0029700300000000, -0.0000451000000000 ] - [ 0.0009662200000000, 0.0030591600000000, 0.0000000000000000 ] - [ 0.0010024500000000, 0.0030312200000000, 0.0000000000000000 ] - [ 0.0010066200000000, 0.0030219800000000, 0.0000000000000000 ] - [ 0.0009405200000000, 0.0030092300000000, 0.0000000000000000 ] - [ 0.0011795900000000, 0.0037692400000000, 0.0009341200000000 ] - [ 0.0013532200000000, 0.0029976000000000, -0.0004661600000000 ] - [ 0.0010135600000000, 0.0029857300000000, -0.0000500100000000 ] - [ 0.0008885800000000, 0.0029700300000000, 0.0000451000000000 ] - [ 0.0072728400000000, -0.0056082000000000, 0.0000000000000000 ] - [ 0.0022825900000000, -0.0021424300000000, 0.0000000000000000 ] - [ 0.0019217500000000, -0.0033431200000000, 0.0000000000000000 ] - [ 0.0021724800000000, -0.0022357600000000, 0.0000000000000000 ] - [ 0.0022535100000000, -0.0031501300000000, -0.0008863100000000 ] - [ 0.0022406600000000, -0.0021897500000000, 0.0001727100000000 ] - [ 0.0021083800000000, -0.0025622200000000, 0.0001383200000000 ] - [ 0.0021647900000000, -0.0023225800000000, -0.0000467200000000 ] - [ 0.0021334500000000, -0.0023871700000000, 0.0000000000000000 ] - [ 0.0021416600000000, -0.0023172000000000, 0.0000000000000000 ] - [ 0.0021190600000000, -0.0023866500000000, 0.0000000000000000 ] - [ 0.0021550900000000, -0.0023590100000000, 0.0000000000000000 ] - [ 0.0022535100000000, -0.0031501300000000, 0.0008863100000000 ] - [ 0.0022406600000000, -0.0021897500000000, -0.0001727100000000 ] - [ 0.0021083800000000, -0.0025622200000000, -0.0001383200000000 ] - [ 0.0021647900000000, -0.0023225800000000, 0.0000467200000000 ] - [ -0.0020350300000000, 0.0017165200000000, -0.0011961800000000 ] - [ -0.0019992200000000, 0.0025812600000000, 0.0001973300000000 ] - [ -0.0022589800000000, 0.0007153800000000, 0.0010868000000000 ] - [ -0.0020816800000000, 0.0024799200000000, -0.0000447300000000 ] - [ -0.0020350300000000, 0.0017165200000000, 0.0011961800000000 ] - [ -0.0019992200000000, 0.0025812600000000, -0.0001973300000000 ] - [ -0.0022589800000000, 0.0007153800000000, -0.0010868000000000 ] - [ -0.0020816800000000, 0.0024799200000000, 0.0000447300000000 ] - [ -0.0021335800000000, 0.0022778700000000, 0.0001334000000000 ] - [ -0.0020732900000000, 0.0024439700000000, -0.0000908000000000 ] - [ -0.0021834700000000, 0.0023235500000000, -0.0000817600000000 ] - [ -0.0021036200000000, 0.0024032600000000, 0.0000503700000000 ] - [ -0.0021335800000000, 0.0022778700000000, -0.0001334000000000 ] - [ -0.0020732900000000, 0.0024439700000000, 0.0000908000000000 ] - [ -0.0021834700000000, 0.0023235500000000, 0.0000817600000000 ] - [ -0.0021036200000000, 0.0024032600000000, -0.0000503700000000 ] - [ 0.0027868500000000, -0.0015002700000000, 0.0000000000000000 ] - [ -0.0017295800000000, -0.0002592000000000, 0.0000000000000000 ] - [ 0.0003117000000000, 0.0012710000000000, 0.0000000000000000 ] - [ 0.0000082200000000, -0.0003160800000000, 0.0000000000000000 ] - [ 0.0007941800000000, 0.0003147500000000, -0.0014885900000000 ] - [ -0.0006524500000000, -0.0001473800000000, 0.0003900700000000 ] - [ -0.0000392300000000, 0.0005530600000000, 0.0002740000000000 ] - [ 0.0000314000000000, -0.0002065500000000, -0.0001216200000000 ] - [ 0.0001918400000000, -0.0000498200000000, 0.0000000000000000 ] - [ -0.0002196300000000, 0.0000112400000000, 0.0000000000000000 ] - [ -0.0000185400000000, 0.0001482600000000, 0.0000000000000000 ] - [ 0.0000505700000000, -0.0000936200000000, 0.0000000000000000 ] - [ 0.0007941800000000, 0.0003147500000000, 0.0014885900000000 ] - [ -0.0006524500000000, -0.0001473800000000, -0.0003900700000000 ] - [ -0.0000392300000000, 0.0005530600000000, -0.0002740000000000 ] - [ 0.0000314000000000, -0.0002065500000000, 0.0001216200000000 ] - [ 0.0111457200000000, 0.0005822600000000, 0.0059812900000000 ] - [ -0.0016203300000000, -0.0003963200000000, 0.0001347100000000 ] - [ -0.0001828300000000, 0.0008913100000000, 0.0002490000000000 ] - [ 0.0001295400000000, -0.0002620900000000, 0.0000075400000000 ] - [ 0.0111457200000000, 0.0005822600000000, -0.0059812900000000 ] - [ -0.0016203300000000, -0.0003963200000000, -0.0001347100000000 ] - [ -0.0001828300000000, 0.0008913100000000, -0.0002490000000000 ] - [ 0.0001295400000000, -0.0002620900000000, -0.0000075400000000 ] - [ 0.0004012300000000, -0.0001173000000000, 0.0004623000000000 ] - [ -0.0002763000000000, -0.0000757200000000, -0.0003145400000000 ] - [ -0.0001222100000000, 0.0002380600000000, -0.0001447700000000 ] - [ 0.0000911300000000, -0.0000909700000000, 0.0000511600000000 ] - [ 0.0004012300000000, -0.0001173000000000, -0.0004623000000000 ] - [ -0.0002763000000000, -0.0000757200000000, 0.0003145400000000 ] - [ -0.0001222100000000, 0.0002380600000000, 0.0001447700000000 ] - [ 0.0000911300000000, -0.0000909700000000, -0.0000511600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0382250500000000, -0.0049388400000000, 0.0000000000000000 ] - [ -0.0036650500000000, -0.0005504200000000, 0.0000000000000000 ] - [ -0.0033526200000000, -0.0004182800000000, 0.0000000000000000 ] - [ -0.0029977100000000, -0.0007630200000000, 0.0000000000000000 ] - [ -0.0023072700000000, -0.0008930800000000, 0.0004290700000000 ] - [ -0.0034171400000000, -0.0005942000000000, -0.0000734800000000 ] - [ -0.0032653500000000, -0.0004521500000000, -0.0000687700000000 ] - [ -0.0030189500000000, -0.0007433400000000, 0.0000051200000000 ] - [ -0.0029556700000000, -0.0007362000000000, 0.0000000000000000 ] - [ -0.0032451100000000, -0.0006271100000000, 0.0000000000000000 ] - [ -0.0032002500000000, -0.0005817500000000, 0.0000000000000000 ] - [ -0.0030507500000000, -0.0007172700000000, 0.0000000000000000 ] - [ -0.0023072700000000, -0.0008930800000000, -0.0004290700000000 ] - [ -0.0034171400000000, -0.0005942000000000, 0.0000734800000000 ] - [ -0.0032653500000000, -0.0004521500000000, 0.0000687700000000 ] - [ -0.0030189500000000, -0.0007433400000000, -0.0000051200000000 ] - [ -0.0052343600000000, -0.0021336000000000, 0.0041917400000000 ] - [ -0.0016595500000000, -0.0033406800000000, -0.0000437300000000 ] - [ -0.0009463700000000, -0.0029123100000000, -0.0000342600000000 ] - [ -0.0009241300000000, -0.0029793200000000, 0.0000473100000000 ] - [ -0.0052343600000000, -0.0021336000000000, -0.0041917400000000 ] - [ -0.0016595500000000, -0.0033406800000000, 0.0000437300000000 ] - [ -0.0009463700000000, -0.0029123100000000, 0.0000342600000000 ] - [ -0.0009241300000000, -0.0029793200000000, -0.0000473100000000 ] - [ -0.0009312400000000, -0.0030727600000000, -0.0001234200000000 ] - [ -0.0010636900000000, -0.0030697700000000, 0.0000805100000000 ] - [ -0.0009696800000000, -0.0029931800000000, 0.0000426800000000 ] - [ -0.0009605000000000, -0.0030212900000000, -0.0000320100000000 ] - [ -0.0009312400000000, -0.0030727600000000, 0.0001234200000000 ] - [ -0.0010636900000000, -0.0030697700000000, -0.0000805100000000 ] - [ -0.0009696800000000, -0.0029931800000000, -0.0000426800000000 ] - [ -0.0009605000000000, -0.0030212900000000, 0.0000320100000000 ] - [ 0.0048703600000000, 0.0002975600000000, 0.0006969800000000 ] - [ 0.0026637300000000, 0.0007569300000000, -0.0000710000000000 ] - [ 0.0029521000000000, 0.0009088700000000, -0.0001039700000000 ] - [ 0.0032130200000000, 0.0005716500000000, 0.0000217000000000 ] - [ 0.0048703600000000, 0.0002975600000000, -0.0006969800000000 ] - [ 0.0026637300000000, 0.0007569300000000, 0.0000710000000000 ] - [ 0.0029521000000000, 0.0009088700000000, 0.0001039700000000 ] - [ 0.0032130200000000, 0.0005716500000000, -0.0000217000000000 ] - [ 0.0033642500000000, 0.0005770100000000, -0.0000970100000000 ] - [ 0.0029219600000000, 0.0007181800000000, 0.0000037800000000 ] - [ 0.0030046300000000, 0.0008147400000000, 0.0000819800000000 ] - [ 0.0031939300000000, 0.0006062900000000, -0.0000208600000000 ] - [ 0.0033642500000000, 0.0005770100000000, 0.0000970100000000 ] - [ 0.0029219600000000, 0.0007181800000000, -0.0000037800000000 ] - [ 0.0030046300000000, 0.0008147400000000, -0.0000819800000000 ] - [ 0.0031939300000000, 0.0006062900000000, 0.0000208600000000 ] - [ -0.0043181300000000, -0.0002381200000000, 0.0000000000000000 ] - [ 0.0000939100000000, 0.0026903200000000, 0.0000000000000000 ] - [ 0.0009395900000000, 0.0031621300000000, 0.0000000000000000 ] - [ 0.0011083300000000, 0.0030923300000000, 0.0000000000000000 ] - [ 0.0007778700000000, 0.0022881400000000, 0.0009393700000000 ] - [ 0.0006087900000000, 0.0030622700000000, -0.0004620400000000 ] - [ 0.0009464700000000, 0.0030758200000000, -0.0000500300000000 ] - [ 0.0010696000000000, 0.0030911400000000, 0.0000443900000000 ] - [ 0.0009933500000000, 0.0030023000000000, 0.0000000000000000 ] - [ 0.0009562500000000, 0.0030308200000000, 0.0000000000000000 ] - [ 0.0009528800000000, 0.0030404100000000, 0.0000000000000000 ] - [ 0.0010189400000000, 0.0030509500000000, 0.0000000000000000 ] - [ 0.0007778700000000, 0.0022881400000000, -0.0009393700000000 ] - [ 0.0006087900000000, 0.0030622700000000, 0.0004620400000000 ] - [ 0.0009464700000000, 0.0030758200000000, 0.0000500300000000 ] - [ 0.0010696000000000, 0.0030911400000000, -0.0000443900000000 ] - [ -0.0031222800000000, 0.0009417000000000, 0.0000000000000000 ] - [ 0.0019904300000000, -0.0025847700000000, 0.0000000000000000 ] - [ 0.0023471600000000, -0.0013909500000000, 0.0000000000000000 ] - [ 0.0020997800000000, -0.0024940900000000, 0.0000000000000000 ] - [ 0.0020178600000000, -0.0015732000000000, 0.0008891800000000 ] - [ 0.0020312900000000, -0.0025374600000000, -0.0001718800000000 ] - [ 0.0021622600000000, -0.0021653700000000, -0.0001399800000000 ] - [ 0.0021074300000000, -0.0024069000000000, 0.0000464700000000 ] - [ 0.0021400300000000, -0.0023410600000000, 0.0000000000000000 ] - [ 0.0021297900000000, -0.0024111700000000, 0.0000000000000000 ] - [ 0.0021514100000000, -0.0023421700000000, 0.0000000000000000 ] - [ 0.0021159500000000, -0.0023704200000000, 0.0000000000000000 ] - [ 0.0020178600000000, -0.0015732000000000, -0.0008891800000000 ] - [ 0.0020312900000000, -0.0025374600000000, 0.0001718800000000 ] - [ 0.0021622600000000, -0.0021653700000000, 0.0001399800000000 ] - [ 0.0021074300000000, -0.0024069000000000, -0.0000464700000000 ] - [ -0.0022360300000000, 0.0030107100000000, 0.0011902400000000 ] - [ -0.0022714400000000, 0.0021467300000000, -0.0001975500000000 ] - [ -0.0019985400000000, 0.0040013700000000, -0.0010764900000000 ] - [ -0.0021901700000000, 0.0022497200000000, 0.0000448400000000 ] - [ -0.0022360300000000, 0.0030107100000000, -0.0011902400000000 ] - [ -0.0022714400000000, 0.0021467300000000, 0.0001975500000000 ] - [ -0.0019985400000000, 0.0040013700000000, 0.0010764900000000 ] - [ -0.0021901700000000, 0.0022497200000000, -0.0000448400000000 ] - [ -0.0021389000000000, 0.0024505600000000, -0.0001329400000000 ] - [ -0.0021988500000000, 0.0022840200000000, 0.0000909400000000 ] - [ -0.0020882000000000, 0.0024057500000000, 0.0000813000000000 ] - [ -0.0021673000000000, 0.0023256400000000, -0.0000502100000000 ] - [ -0.0021389000000000, 0.0024505600000000, 0.0001329400000000 ] - [ -0.0021988500000000, 0.0022840200000000, -0.0000909400000000 ] - [ -0.0020882000000000, 0.0024057500000000, -0.0000813000000000 ] - [ -0.0021673000000000, 0.0023256400000000, 0.0000502100000000 ] - [ -0.0026342100000000, 0.0013128800000000, 0.0000000000000000 ] - [ 0.0017275100000000, 0.0002538500000000, 0.0000000000000000 ] - [ -0.0003268200000000, -0.0012632800000000, 0.0000000000000000 ] - [ -0.0000083300000000, 0.0003189600000000, 0.0000000000000000 ] - [ -0.0007778400000000, -0.0003077100000000, 0.0014860900000000 ] - [ 0.0006485000000000, 0.0001446500000000, -0.0003908600000000 ] - [ 0.0000358900000000, -0.0005464100000000, -0.0002714500000000 ] - [ -0.0000309200000000, 0.0002059500000000, 0.0001211100000000 ] - [ -0.0001937100000000, 0.0000536600000000, 0.0000000000000000 ] - [ 0.0002175300000000, -0.0000127500000000, 0.0000000000000000 ] - [ 0.0000202300000000, -0.0001423100000000, 0.0000000000000000 ] - [ -0.0000553500000000, 0.0000880000000000, 0.0000000000000000 ] - [ -0.0007778400000000, -0.0003077100000000, -0.0014860900000000 ] - [ 0.0006485000000000, 0.0001446500000000, 0.0003908600000000 ] - [ 0.0000358900000000, -0.0005464100000000, 0.0002714500000000 ] - [ -0.0000309200000000, 0.0002059500000000, -0.0001211100000000 ] - [ -0.0114268700000000, -0.0006149900000000, -0.0063392500000000 ] - [ 0.0016152900000000, 0.0003888800000000, -0.0001343800000000 ] - [ 0.0001856100000000, -0.0008880800000000, -0.0002476700000000 ] - [ -0.0001282400000000, 0.0002659500000000, -0.0000094500000000 ] - [ -0.0114268700000000, -0.0006149900000000, 0.0063392500000000 ] - [ 0.0016152900000000, 0.0003888800000000, 0.0001343800000000 ] - [ 0.0001856100000000, -0.0008880800000000, 0.0002476700000000 ] - [ -0.0001282400000000, 0.0002659500000000, 0.0000094500000000 ] - [ -0.0003975600000000, 0.0001121500000000, -0.0004628200000000 ] - [ 0.0002763300000000, 0.0000711800000000, 0.0003112600000000 ] - [ 0.0001217600000000, -0.0002363500000000, 0.0001413300000000 ] - [ -0.0000908900000000, 0.0000931700000000, -0.0000456200000000 ] - [ -0.0003975600000000, 0.0001121500000000, 0.0004628200000000 ] - [ 0.0002763300000000, 0.0000711800000000, -0.0003112600000000 ] - [ 0.0001217600000000, -0.0002363500000000, -0.0001413300000000 ] - [ -0.0000908900000000, 0.0000931700000000, 0.0000456200000000 ]- atom: 1 displacement: [ -0.0049999999987082, 0.0086602540385902, 0.0000000000000000 ] forces: - [ 0.0211031100000000, -0.0318731300000000, 0.0000000000000000 ] - [ -0.0034891400000000, -0.0006744000000000, 0.0000000000000000 ] - [ -0.0034504400000000, -0.0003438900000000, 0.0000000000000000 ] - [ -0.0029730900000000, -0.0007053900000000, 0.0000000000000000 ] - [ -0.0025158900000000, -0.0009527000000000, 0.0002912000000000 ] - [ -0.0033271500000000, -0.0006252700000000, -0.0000559000000000 ] - [ -0.0033758000000000, -0.0003641700000000, -0.0000637600000000 ] - [ -0.0029999600000000, -0.0006966600000000, 0.0000063600000000 ] - [ -0.0029719500000000, -0.0007504200000000, 0.0000000000000000 ] - [ -0.0032134700000000, -0.0006352600000000, 0.0000000000000000 ] - [ -0.0032281800000000, -0.0005776900000000, 0.0000000000000000 ] - [ -0.0030387600000000, -0.0007019000000000, 0.0000000000000000 ] - [ -0.0025158900000000, -0.0009527000000000, -0.0002912000000000 ] - [ -0.0033271500000000, -0.0006252700000000, 0.0000559000000000 ] - [ -0.0033758000000000, -0.0003641700000000, 0.0000637600000000 ] - [ -0.0029999600000000, -0.0006966600000000, -0.0000063600000000 ] - [ -0.0037003700000000, -0.0031647900000000, 0.0027430500000000 ] - [ -0.0015187100000000, -0.0033024400000000, -0.0000055000000000 ] - [ -0.0009024800000000, -0.0027775400000000, -0.0000402400000000 ] - [ -0.0008975200000000, -0.0029299800000000, 0.0000416300000000 ] - [ -0.0037003700000000, -0.0031647900000000, -0.0027430500000000 ] - [ -0.0015187100000000, -0.0033024400000000, 0.0000055000000000 ] - [ -0.0009024800000000, -0.0027775400000000, 0.0000402400000000 ] - [ -0.0008975200000000, -0.0029299800000000, -0.0000416300000000 ] - [ -0.0009687400000000, -0.0031048100000000, -0.0001277700000000 ] - [ -0.0010459100000000, -0.0030730900000000, 0.0000454300000000 ] - [ -0.0009311700000000, -0.0029395000000000, 0.0001177100000000 ] - [ -0.0009439100000000, -0.0029939700000000, -0.0000309100000000 ] - [ -0.0009687400000000, -0.0031048100000000, 0.0001277700000000 ] - [ -0.0010459100000000, -0.0030730900000000, -0.0000454300000000 ] - [ -0.0009311700000000, -0.0029395000000000, -0.0001177100000000 ] - [ -0.0009439100000000, -0.0029939700000000, 0.0000309100000000 ] - [ 0.0043179100000000, 0.0039118600000000, 0.0049248500000000 ] - [ 0.0028125400000000, 0.0007118600000000, 0.0000338700000000 ] - [ 0.0028217500000000, 0.0009687900000000, -0.0001125300000000 ] - [ 0.0032471200000000, 0.0006007700000000, 0.0000107300000000 ] - [ 0.0043179100000000, 0.0039118600000000, -0.0049248500000000 ] - [ 0.0028125400000000, 0.0007118600000000, -0.0000338700000000 ] - [ 0.0028217500000000, 0.0009687900000000, 0.0001125300000000 ] - [ 0.0032471200000000, 0.0006007700000000, -0.0000107300000000 ] - [ 0.0033162600000000, 0.0005581300000000, -0.0001090000000000 ] - [ 0.0029745700000000, 0.0007100500000000, -0.0000033600000000 ] - [ 0.0029307700000000, 0.0007816500000000, 0.0001330600000000 ] - [ 0.0032056500000000, 0.0006152700000000, -0.0000096400000000 ] - [ 0.0033162600000000, 0.0005581300000000, 0.0001090000000000 ] - [ 0.0029745700000000, 0.0007100500000000, 0.0000033600000000 ] - [ 0.0029307700000000, 0.0007816500000000, -0.0001330600000000 ] - [ 0.0032056500000000, 0.0006152700000000, 0.0000096400000000 ] - [ 0.0014459400000000, 0.0025050100000000, 0.0000000000000000 ] - [ -0.0000239500000000, 0.0025169000000000, 0.0000000000000000 ] - [ 0.0009340100000000, 0.0032063000000000, 0.0000000000000000 ] - [ 0.0012100200000000, 0.0032004700000000, 0.0000000000000000 ] - [ 0.0007930300000000, 0.0024156900000000, 0.0007573500000000 ] - [ 0.0007025800000000, 0.0029754400000000, -0.0002867900000000 ] - [ 0.0009485500000000, 0.0031054900000000, -0.0000361700000000 ] - [ 0.0011470800000000, 0.0031675000000000, 0.0000745500000000 ] - [ 0.0009971700000000, 0.0029910100000000, 0.0000000000000000 ] - [ 0.0009494800000000, 0.0030143900000000, 0.0000000000000000 ] - [ 0.0009583000000000, 0.0030584300000000, 0.0000000000000000 ] - [ 0.0010285200000000, 0.0030501400000000, 0.0000000000000000 ] - [ 0.0007930300000000, 0.0024156900000000, -0.0007573500000000 ] - [ 0.0007025800000000, 0.0029754400000000, 0.0002867900000000 ] - [ 0.0009485500000000, 0.0031054900000000, 0.0000361700000000 ] - [ 0.0011470800000000, 0.0031675000000000, -0.0000745500000000 ] - [ -0.0036355500000000, 0.0004331600000000, 0.0000000000000000 ] - [ 0.0020327000000000, -0.0025705700000000, 0.0000000000000000 ] - [ 0.0022537100000000, -0.0012741000000000, 0.0000000000000000 ] - [ 0.0021410600000000, -0.0023134900000000, 0.0000000000000000 ] - [ 0.0021234700000000, -0.0021422200000000, 0.0004232900000000 ] - [ 0.0020592900000000, -0.0025108700000000, -0.0001281400000000 ] - [ 0.0020402700000000, -0.0019888700000000, -0.0002757600000000 ] - [ 0.0021316300000000, -0.0023268600000000, 0.0000254400000000 ] - [ 0.0021323500000000, -0.0023803100000000, 0.0000000000000000 ] - [ 0.0021223300000000, -0.0024147100000000, 0.0000000000000000 ] - [ 0.0021400100000000, -0.0023318200000000, 0.0000000000000000 ] - [ 0.0021288600000000, -0.0023353100000000, 0.0000000000000000 ] - [ 0.0021234700000000, -0.0021422200000000, -0.0004232900000000 ] - [ 0.0020592900000000, -0.0025108700000000, 0.0001281400000000 ] - [ 0.0020402700000000, -0.0019888700000000, 0.0002757600000000 ] - [ 0.0021316300000000, -0.0023268600000000, -0.0000254400000000 ] - [ -0.0022747700000000, 0.0030691400000000, 0.0013951700000000 ] - [ -0.0021747200000000, 0.0023014600000000, -0.0000370100000000 ] - [ -0.0036980800000000, 0.0064520100000000, -0.0037483600000000 ] - [ -0.0021631600000000, 0.0022853000000000, 0.0000263600000000 ] - [ -0.0022747700000000, 0.0030691400000000, -0.0013951700000000 ] - [ -0.0021747200000000, 0.0023014600000000, 0.0000370100000000 ] - [ -0.0036980800000000, 0.0064520100000000, 0.0037483600000000 ] - [ -0.0021631600000000, 0.0022853000000000, -0.0000263600000000 ] - [ -0.0021507300000000, 0.0024521200000000, -0.0001391300000000 ] - [ -0.0021699700000000, 0.0023305400000000, 0.0000554400000000 ] - [ -0.0020971500000000, 0.0023282600000000, 0.0001315800000000 ] - [ -0.0021479800000000, 0.0023332200000000, -0.0000353600000000 ] - [ -0.0021507300000000, 0.0024521200000000, 0.0001391300000000 ] - [ -0.0021699700000000, 0.0023305400000000, -0.0000554400000000 ] - [ -0.0020971500000000, 0.0023282600000000, -0.0001315800000000 ] - [ -0.0021479800000000, 0.0023332200000000, 0.0000353600000000 ] - [ -0.0055618300000000, 0.0094281500000000, 0.0000000000000000 ] - [ 0.0005726600000000, 0.0002771700000000, 0.0000000000000000 ] - [ 0.0000070800000000, -0.0016977700000000, 0.0000000000000000 ] - [ -0.0001036000000000, 0.0001453300000000, 0.0000000000000000 ] - [ -0.0000177100000000, 0.0002850400000000, 0.0015557200000000 ] - [ 0.0004231000000000, 0.0001086600000000, -0.0001761500000000 ] - [ 0.0003708700000000, -0.0006628500000000, -0.0008143000000000 ] - [ -0.0000893000000000, 0.0001110000000000, 0.0000784500000000 ] - [ -0.0001341600000000, 0.0000835900000000, 0.0000000000000000 ] - [ 0.0001435000000000, -0.0000265500000000, 0.0000000000000000 ] - [ 0.0000627500000000, -0.0001177200000000, 0.0000000000000000 ] - [ -0.0000737000000000, 0.0000527200000000, 0.0000000000000000 ] - [ -0.0000177100000000, 0.0002850400000000, -0.0015557200000000 ] - [ 0.0004231000000000, 0.0001086600000000, 0.0001761500000000 ] - [ 0.0003708700000000, -0.0006628500000000, 0.0008143000000000 ] - [ -0.0000893000000000, 0.0001110000000000, -0.0000784500000000 ] - [ -0.0035453300000000, 0.0027197400000000, 0.0001969100000000 ] - [ 0.0010241000000000, 0.0003976500000000, -0.0001974400000000 ] - [ 0.0003374400000000, -0.0011212300000000, -0.0002320400000000 ] - [ -0.0002985900000000, -0.0000966200000000, 0.0000367900000000 ] - [ -0.0035453300000000, 0.0027197400000000, -0.0001969100000000 ] - [ 0.0010241000000000, 0.0003976500000000, 0.0001974400000000 ] - [ 0.0003374400000000, -0.0011212300000000, 0.0002320400000000 ] - [ -0.0002985900000000, -0.0000966200000000, -0.0000367900000000 ] - [ -0.0002583200000000, 0.0002121200000000, -0.0003344600000000 ] - [ 0.0002117000000000, 0.0000691000000000, 0.0002240700000000 ] - [ 0.0001934300000000, -0.0003099900000000, 0.0001887000000000 ] - [ -0.0001525600000000, -0.0000126200000000, -0.0000775900000000 ] - [ -0.0002583200000000, 0.0002121200000000, 0.0003344600000000 ] - [ 0.0002117000000000, 0.0000691000000000, -0.0002240700000000 ] - [ 0.0001934300000000, -0.0003099900000000, -0.0001887000000000 ] - [ -0.0001525600000000, -0.0000126200000000, 0.0000775900000000 ]- atom: 1 displacement: [ 0.0049999999987082, -0.0086602540385902, 0.0000000000000000 ] forces: - [ -0.0276545500000000, 0.0310668100000000, 0.0000000000000000 ] - [ -0.0027372600000000, -0.0006597500000000, 0.0000000000000000 ] - [ -0.0027793700000000, -0.0009930700000000, 0.0000000000000000 ] - [ -0.0032583000000000, -0.0006291100000000, 0.0000000000000000 ] - [ -0.0037182900000000, -0.0003792500000000, -0.0002945700000000 ] - [ -0.0029004900000000, -0.0007067300000000, 0.0000560100000000 ] - [ -0.0028536600000000, -0.0009680600000000, 0.0000646600000000 ] - [ -0.0032304800000000, -0.0006357900000000, -0.0000065700000000 ] - [ -0.0032559200000000, -0.0005805400000000, 0.0000000000000000 ] - [ -0.0030156400000000, -0.0006983900000000, 0.0000000000000000 ] - [ -0.0029990100000000, -0.0007536100000000, 0.0000000000000000 ] - [ -0.0031915600000000, -0.0006303900000000, 0.0000000000000000 ] - [ -0.0037182900000000, -0.0003792500000000, 0.0002945700000000 ] - [ -0.0029004900000000, -0.0007067300000000, -0.0000560100000000 ] - [ -0.0028536600000000, -0.0009680600000000, -0.0000646600000000 ] - [ -0.0032304800000000, -0.0006357900000000, 0.0000065700000000 ] - [ 0.0017735800000000, -0.0028896700000000, -0.0027814600000000 ] - [ -0.0004330700000000, -0.0027531100000000, 0.0000074600000000 ] - [ -0.0010569300000000, -0.0032830000000000, 0.0000422500000000 ] - [ -0.0010636000000000, -0.0031300100000000, -0.0000410900000000 ] - [ 0.0017735800000000, -0.0028896700000000, 0.0027814600000000 ] - [ -0.0004330700000000, -0.0027531100000000, -0.0000074600000000 ] - [ -0.0010569300000000, -0.0032830000000000, -0.0000422500000000 ] - [ -0.0010636000000000, -0.0031300100000000, 0.0000410900000000 ] - [ -0.0009930800000000, -0.0029543300000000, 0.0001291500000000 ] - [ -0.0009127400000000, -0.0029847200000000, -0.0000460000000000 ] - [ -0.0010290200000000, -0.0031187300000000, -0.0001152000000000 ] - [ -0.0010163000000000, -0.0030675500000000, 0.0000309600000000 ] - [ -0.0009930800000000, -0.0029543300000000, -0.0001291500000000 ] - [ -0.0009127400000000, -0.0029847200000000, 0.0000460000000000 ] - [ -0.0010290200000000, -0.0031187300000000, 0.0001152000000000 ] - [ -0.0010163000000000, -0.0030675500000000, -0.0000309600000000 ] - [ 0.0018944500000000, -0.0026256400000000, -0.0049897500000000 ] - [ 0.0034213900000000, 0.0006210700000000, -0.0000331000000000 ] - [ 0.0034098300000000, 0.0003602500000000, 0.0001143100000000 ] - [ 0.0029830800000000, 0.0007312100000000, -0.0000104300000000 ] - [ 0.0018944500000000, -0.0026256400000000, 0.0049897500000000 ] - [ 0.0034213900000000, 0.0006210700000000, 0.0000331000000000 ] - [ 0.0034098300000000, 0.0003602500000000, -0.0001143100000000 ] - [ 0.0029830800000000, 0.0007312100000000, 0.0000104300000000 ] - [ 0.0029118400000000, 0.0007744400000000, 0.0001097500000000 ] - [ 0.0032569400000000, 0.0006218700000000, 0.0000037600000000 ] - [ 0.0032993000000000, 0.0005492500000000, -0.0001308800000000 ] - [ 0.0030235600000000, 0.0007165700000000, 0.0000091600000000 ] - [ 0.0029118400000000, 0.0007744400000000, -0.0001097500000000 ] - [ 0.0032569400000000, 0.0006218700000000, -0.0000037600000000 ] - [ 0.0032993000000000, 0.0005492500000000, 0.0001308800000000 ] - [ 0.0030235600000000, 0.0007165700000000, -0.0000091600000000 ] - [ 0.0005495800000000, 0.0035731800000000, 0.0000000000000000 ] - [ 0.0019976600000000, 0.0035493600000000, 0.0000000000000000 ] - [ 0.0010264800000000, 0.0028528100000000, 0.0000000000000000 ] - [ 0.0007505900000000, 0.0028562300000000, 0.0000000000000000 ] - [ 0.0011704100000000, 0.0036422800000000, -0.0007594400000000 ] - [ 0.0012593100000000, 0.0030839800000000, 0.0002894200000000 ] - [ 0.0010120600000000, 0.0029527900000000, 0.0000365500000000 ] - [ 0.0008156400000000, 0.0028911700000000, -0.0000747900000000 ] - [ 0.0009645800000000, 0.0030650100000000, 0.0000000000000000 ] - [ 0.0010101100000000, 0.0030442300000000, 0.0000000000000000 ] - [ 0.0010027900000000, 0.0030003400000000, 0.0000000000000000 ] - [ 0.0009321700000000, 0.0030072700000000, 0.0000000000000000 ] - [ 0.0011704100000000, 0.0036422800000000, 0.0007594400000000 ] - [ 0.0012593100000000, 0.0030839800000000, -0.0002894200000000 ] - [ 0.0010120600000000, 0.0029527900000000, -0.0000365500000000 ] - [ 0.0008156400000000, 0.0028911700000000, 0.0000747900000000 ] - [ 0.0077816000000000, -0.0051241400000000, 0.0000000000000000 ] - [ 0.0022351800000000, -0.0021567800000000, 0.0000000000000000 ] - [ 0.0020101500000000, -0.0034672900000000, 0.0000000000000000 ] - [ 0.0021295200000000, -0.0024149700000000, 0.0000000000000000 ] - [ 0.0021478600000000, -0.0025939100000000, -0.0004327800000000 ] - [ 0.0022096000000000, -0.0022169100000000, 0.0001289600000000 ] - [ 0.0022291800000000, -0.0027410900000000, 0.0002775500000000 ] - [ 0.0021371100000000, -0.0024027600000000, -0.0000256700000000 ] - [ 0.0021374400000000, -0.0023482800000000, 0.0000000000000000 ] - [ 0.0021437000000000, -0.0023144700000000, 0.0000000000000000 ] - [ 0.0021283300000000, -0.0023956500000000, 0.0000000000000000 ] - [ 0.0021398900000000, -0.0023937000000000, 0.0000000000000000 ] - [ 0.0021478600000000, -0.0025939100000000, 0.0004327800000000 ] - [ 0.0022096000000000, -0.0022169100000000, -0.0001289600000000 ] - [ 0.0022291800000000, -0.0027410900000000, -0.0002775500000000 ] - [ 0.0021371100000000, -0.0024027600000000, 0.0000256700000000 ] - [ -0.0019952600000000, 0.0016530000000000, -0.0014162100000000 ] - [ -0.0020911100000000, 0.0024289800000000, 0.0000389200000000 ] - [ -0.0005905400000000, -0.0016655700000000, 0.0036700800000000 ] - [ -0.0021085100000000, 0.0024444600000000, -0.0000262200000000 ] - [ -0.0019952600000000, 0.0016530000000000, 0.0014162100000000 ] - [ -0.0020911100000000, 0.0024289800000000, -0.0000389200000000 ] - [ -0.0005905400000000, -0.0016655700000000, -0.0036700800000000 ] - [ -0.0021085100000000, 0.0024444600000000, 0.0000262200000000 ] - [ -0.0021184000000000, 0.0022770100000000, 0.0001405700000000 ] - [ -0.0020966400000000, 0.0023987200000000, -0.0000553900000000 ] - [ -0.0021713100000000, 0.0023991700000000, -0.0001292400000000 ] - [ -0.0021187200000000, 0.0023960500000000, 0.0000347900000000 ] - [ -0.0021184000000000, 0.0022770100000000, -0.0001405700000000 ] - [ -0.0020966400000000, 0.0023987200000000, 0.0000553900000000 ] - [ -0.0021713100000000, 0.0023991700000000, 0.0001292400000000 ] - [ -0.0021187200000000, 0.0023960500000000, -0.0000347900000000 ] - [ 0.0060091800000000, -0.0100097000000000, 0.0000000000000000 ] - [ -0.0005980800000000, -0.0002791500000000, 0.0000000000000000 ] - [ -0.0000199200000000, 0.0017089400000000, 0.0000000000000000 ] - [ 0.0001044600000000, -0.0001362100000000, 0.0000000000000000 ] - [ 0.0000257700000000, -0.0002892300000000, -0.0015664500000000 ] - [ -0.0004309500000000, -0.0001111500000000, 0.0001833800000000 ] - [ -0.0003759200000000, 0.0006757200000000, 0.0008233600000000 ] - [ 0.0000922400000000, -0.0001083500000000, -0.0000811300000000 ] - [ 0.0001318700000000, -0.0000805400000000, 0.0000000000000000 ] - [ -0.0001508100000000, 0.0000416300000000, 0.0000000000000000 ] - [ -0.0000711900000000, 0.0001119100000000, 0.0000000000000000 ] - [ 0.0000739100000000, -0.0000628700000000, 0.0000000000000000 ] - [ 0.0000257700000000, -0.0002892300000000, 0.0015664500000000 ] - [ -0.0004309500000000, -0.0001111500000000, -0.0001833800000000 ] - [ -0.0003759200000000, 0.0006757200000000, -0.0008233600000000 ] - [ 0.0000922400000000, -0.0001083500000000, 0.0000811300000000 ] - [ 0.0035259500000000, -0.0027231200000000, -0.0002509600000000 ] - [ -0.0010328600000000, -0.0004087500000000, 0.0002017600000000 ] - [ -0.0003398600000000, 0.0011306800000000, 0.0002350900000000 ] - [ 0.0003038000000000, 0.0000948900000000, -0.0000440700000000 ] - [ 0.0035259500000000, -0.0027231200000000, 0.0002509600000000 ] - [ -0.0010328600000000, -0.0004087500000000, -0.0002017600000000 ] - [ -0.0003398600000000, 0.0011306800000000, -0.0002350900000000 ] - [ 0.0003038000000000, 0.0000948900000000, 0.0000440700000000 ] - [ 0.0002664200000000, -0.0002167700000000, 0.0003393200000000 ] - [ -0.0002155900000000, -0.0000748100000000, -0.0002254700000000 ] - [ -0.0001909300000000, 0.0003123500000000, -0.0001978100000000 ] - [ 0.0001511500000000, 0.0000185300000000, 0.0000816800000000 ] - [ 0.0002664200000000, -0.0002167700000000, -0.0003393200000000 ] - [ -0.0002155900000000, -0.0000748100000000, 0.0002254700000000 ] - [ -0.0001909300000000, 0.0003123500000000, 0.0001978100000000 ] - [ 0.0001511500000000, 0.0000185300000000, -0.0000816800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0027835100000000, -0.0005947400000000, -0.0365191600000000 ] - [ -0.0031191500000000, -0.0006692800000000, -0.0003307600000000 ] - [ -0.0031182900000000, -0.0006689900000000, -0.0001599200000000 ] - [ -0.0031174500000000, -0.0006697000000000, -0.0000781600000000 ] - [ -0.0026854100000000, -0.0007611600000000, 0.0008299900000000 ] - [ -0.0031921600000000, -0.0006480100000000, 0.0001372400000000 ] - [ -0.0031868600000000, -0.0006351100000000, 0.0000375200000000 ] - [ -0.0031122500000000, -0.0006743600000000, 0.0000542300000000 ] - [ -0.0031175400000000, -0.0006706400000000, 0.0004305600000000 ] - [ -0.0031177900000000, -0.0006696800000000, 0.0002239500000000 ] - [ -0.0031178100000000, -0.0006699200000000, 0.0002755200000000 ] - [ -0.0031174000000000, -0.0006699800000000, 0.0001842100000000 ] - [ -0.0035437600000000, -0.0005813400000000, 0.0008260200000000 ] - [ -0.0030447700000000, -0.0006910600000000, 0.0001379500000000 ] - [ -0.0030490600000000, -0.0007030500000000, 0.0000394700000000 ] - [ -0.0031228400000000, -0.0006650900000000, 0.0000548600000000 ] - [ -0.0046616500000000, -0.0021471600000000, 0.0019222500000000 ] - [ 0.0004182300000000, -0.0024700500000000, -0.0004136200000000 ] - [ -0.0010165700000000, -0.0032383600000000, -0.0002511700000000 ] - [ -0.0009526900000000, -0.0029967900000000, -0.0001450700000000 ] - [ 0.0027565600000000, -0.0039318800000000, 0.0019374600000000 ] - [ -0.0023940000000000, -0.0036034200000000, -0.0004158700000000 ] - [ -0.0009412400000000, -0.0028268000000000, -0.0002517700000000 ] - [ -0.0010049600000000, -0.0030704400000000, -0.0001455400000000 ] - [ -0.0008490500000000, -0.0030146500000000, 0.0002531600000000 ] - [ -0.0011196000000000, -0.0031066400000000, 0.0001940500000000 ] - [ -0.0009229000000000, -0.0029602700000000, 0.0001539300000000 ] - [ -0.0010132300000000, -0.0030720500000000, 0.0000415700000000 ] - [ -0.0011075700000000, -0.0030545000000000, 0.0002538200000000 ] - [ -0.0008392800000000, -0.0029608500000000, 0.0001937900000000 ] - [ -0.0010339200000000, -0.0031065000000000, 0.0001542200000000 ] - [ -0.0009438100000000, -0.0029965500000000, 0.0000429100000000 ] - [ 0.0024347500000000, 0.0059608000000000, 0.0035919400000000 ] - [ 0.0031873100000000, 0.0007487800000000, -0.0001955800000000 ] - [ 0.0032206500000000, 0.0005983300000000, -0.0002860800000000 ] - [ 0.0030962800000000, 0.0006688600000000, -0.0001401600000000 ] - [ 0.0038007000000000, -0.0046990700000000, 0.0036192700000000 ] - [ 0.0030460900000000, 0.0005907000000000, -0.0001963300000000 ] - [ 0.0030137500000000, 0.0007415700000000, -0.0002861100000000 ] - [ 0.0031401400000000, 0.0006700300000000, -0.0001416300000000 ] - [ 0.0032152400000000, 0.0005979900000000, 0.0003198300000000 ] - [ 0.0031133700000000, 0.0006636100000000, 0.0001077600000000 ] - [ 0.0030351000000000, 0.0007737700000000, 0.0002208400000000 ] - [ 0.0031388300000000, 0.0006713000000000, 0.0000353600000000 ] - [ 0.0030220100000000, 0.0007392400000000, 0.0003207600000000 ] - [ 0.0031211400000000, 0.0006761800000000, 0.0001080500000000 ] - [ 0.0031994800000000, 0.0005660500000000, 0.0002208400000000 ] - [ 0.0030978400000000, 0.0006688400000000, 0.0000361800000000 ] - [ 0.0009890000000000, 0.0030360100000000, -0.0020874000000000 ] - [ 0.0009746100000000, 0.0030323800000000, -0.0002396700000000 ] - [ 0.0009793000000000, 0.0030330400000000, -0.0001154600000000 ] - [ 0.0009794500000000, 0.0030341200000000, -0.0002111700000000 ] - [ 0.0005514500000000, 0.0022527500000000, 0.0010972100000000 ] - [ 0.0012551000000000, 0.0030342200000000, 0.0002859900000000 ] - [ 0.0009533300000000, 0.0029942400000000, 0.0000536300000000 ] - [ 0.0011071300000000, 0.0031590800000000, 0.0000914400000000 ] - [ 0.0009789900000000, 0.0030329200000000, 0.0004119100000000 ] - [ 0.0009794000000000, 0.0030334200000000, 0.0002582600000000 ] - [ 0.0009789000000000, 0.0030329200000000, 0.0002245800000000 ] - [ 0.0009789600000000, 0.0030345900000000, 0.0002120600000000 ] - [ 0.0014065000000000, 0.0038093300000000, 0.0010935000000000 ] - [ 0.0007021200000000, 0.0030311800000000, 0.0002874900000000 ] - [ 0.0010046200000000, 0.0030722700000000, 0.0000543700000000 ] - [ 0.0008510200000000, 0.0029089900000000, 0.0000924000000000 ] - [ 0.0021368000000000, -0.0023624500000000, -0.0020875600000000 ] - [ 0.0021391200000000, -0.0023660700000000, -0.0002107900000000 ] - [ 0.0021395200000000, -0.0023604400000000, -0.0002395700000000 ] - [ 0.0021388800000000, -0.0023653000000000, -0.0001155100000000 ] - [ 0.0019598700000000, -0.0013831200000000, 0.0010976200000000 ] - [ 0.0021690900000000, -0.0022968600000000, 0.0000903900000000 ] - [ 0.0023150500000000, -0.0027993000000000, 0.0002864000000000 ] - [ 0.0021524500000000, -0.0024154100000000, 0.0000543500000000 ] - [ 0.0021390500000000, -0.0023650300000000, 0.0004115400000000 ] - [ 0.0021399200000000, -0.0023653100000000, 0.0002125300000000 ] - [ 0.0021385600000000, -0.0023650400000000, 0.0002581900000000 ] - [ 0.0021390200000000, -0.0023652000000000, 0.0002240100000000 ] - [ 0.0023173200000000, -0.0033396200000000, 0.0010929900000000 ] - [ 0.0021092000000000, -0.0024343800000000, 0.0000929600000000 ] - [ 0.0019632100000000, -0.0019305000000000, 0.0002871900000000 ] - [ 0.0021256300000000, -0.0023155400000000, 0.0000545700000000 ] - [ -0.0021769700000000, 0.0023974300000000, -0.0004096900000000 ] - [ -0.0021315400000000, 0.0024084100000000, -0.0002508300000000 ] - [ -0.0006760500000000, -0.0016490800000000, 0.0019187300000000 ] - [ -0.0021315300000000, 0.0023131800000000, -0.0001447000000000 ] - [ -0.0021016300000000, 0.0023385500000000, -0.0004196600000000 ] - [ -0.0021456500000000, 0.0023201900000000, -0.0002520300000000 ] - [ -0.0036194900000000, 0.0064287900000000, 0.0019411500000000 ] - [ -0.0021452200000000, 0.0024151200000000, -0.0001464800000000 ] - [ -0.0021038000000000, 0.0022925500000000, 0.0001930600000000 ] - [ -0.0022117000000000, 0.0022727200000000, 0.0001540600000000 ] - [ -0.0021340000000000, 0.0025109800000000, 0.0002538800000000 ] - [ -0.0021394900000000, 0.0024009100000000, 0.0000420300000000 ] - [ -0.0021737500000000, 0.0024379900000000, 0.0001947700000000 ] - [ -0.0020666400000000, 0.0024558500000000, 0.0001543300000000 ] - [ -0.0021440100000000, 0.0022200000000000, 0.0002533100000000 ] - [ -0.0021369100000000, 0.0023288800000000, 0.0000426100000000 ] - [ 0.0000032400000000, -0.0000078300000000, 0.0049889000000000 ] - [ -0.0000054400000000, 0.0000059700000000, 0.0018394500000000 ] - [ -0.0000019200000000, -0.0000030900000000, 0.0024361500000000 ] - [ 0.0000021600000000, 0.0000019000000000, 0.0011008300000000 ] - [ -0.0010353300000000, 0.0004869800000000, -0.0005408600000000 ] - [ 0.0005912200000000, 0.0003866300000000, 0.0004686900000000 ] - [ 0.0001511800000000, -0.0008053900000000, 0.0001609800000000 ] - [ 0.0000075400000000, -0.0000261300000000, 0.0006987700000000 ] - [ -0.0000046900000000, 0.0000044600000000, -0.0001666700000000 ] - [ -0.0000033900000000, 0.0000041700000000, 0.0000560200000000 ] - [ -0.0000049200000000, -0.0000049700000000, -0.0000451000000000 ] - [ -0.0000036000000000, -0.0000038600000000, 0.0003766400000000 ] - [ 0.0010282300000000, -0.0004867900000000, -0.0005523600000000 ] - [ -0.0005944100000000, -0.0003841700000000, 0.0004703100000000 ] - [ -0.0001560700000000, 0.0008048800000000, 0.0001637200000000 ] - [ -0.0000103700000000, 0.0000249200000000, 0.0007000000000000 ] - [ 0.0055892400000000, 0.0017113300000000, 0.0084621500000000 ] - [ 0.0005578700000000, 0.0002361700000000, -0.0001724500000000 ] - [ -0.0000168400000000, -0.0001649800000000, -0.0002694600000000 ] - [ 0.0001013000000000, 0.0000254600000000, -0.0003975100000000 ] - [ -0.0059540300000000, -0.0017460800000000, 0.0087602800000000 ] - [ -0.0005458600000000, -0.0002339700000000, -0.0001709800000000 ] - [ 0.0000181500000000, 0.0001581800000000, -0.0002705300000000 ] - [ -0.0001034400000000, -0.0000197600000000, -0.0003988000000000 ] - [ 0.0001190500000000, -0.0000226000000000, -0.0022275100000000 ] - [ -0.0000949400000000, -0.0001097600000000, -0.0011675800000000 ] - [ 0.0000262000000000, 0.0001006100000000, -0.0011946600000000 ] - [ -0.0000408600000000, 0.0000153900000000, -0.0010357100000000 ] - [ -0.0001150900000000, 0.0000215200000000, -0.0022214900000000 ] - [ 0.0001027200000000, 0.0001064100000000, -0.0011684400000000 ] - [ -0.0000176800000000, -0.0000995700000000, -0.0011896600000000 ] - [ 0.0000456300000000, -0.0000083500000000, -0.0010385700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004833700000000, -0.0056782600000000, 0.0000000000000000 ] - [ -0.0048430300000000, -0.0009867100000000, 0.0000000000000000 ] - [ -0.0027941400000000, -0.0004678800000000, 0.0000000000000000 ] - [ -0.0031061600000000, -0.0007814800000000, 0.0000000000000000 ] - [ -0.0023297600000000, -0.0002406200000000, 0.0010247400000000 ] - [ -0.0037671900000000, -0.0005524500000000, -0.0005945800000000 ] - [ -0.0031531100000000, -0.0002595900000000, -0.0001515200000000 ] - [ -0.0030854600000000, -0.0007587300000000, -0.0000108700000000 ] - [ -0.0029216200000000, -0.0007076300000000, 0.0000000000000000 ] - [ -0.0033310500000000, -0.0006179300000000, 0.0000000000000000 ] - [ -0.0031399200000000, -0.0006033600000000, 0.0000000000000000 ] - [ -0.0030611400000000, -0.0007254600000000, 0.0000000000000000 ] - [ -0.0023297600000000, -0.0002406200000000, -0.0010247400000000 ] - [ -0.0037671900000000, -0.0005524500000000, 0.0005945800000000 ] - [ -0.0031531100000000, -0.0002595900000000, 0.0001515200000000 ] - [ -0.0030854600000000, -0.0007587300000000, 0.0000108700000000 ] - [ 0.0031577500000000, 0.0005190500000000, -0.0014118400000000 ] - [ -0.0021230600000000, -0.0033672900000000, -0.0001280900000000 ] - [ -0.0009097400000000, -0.0027323900000000, -0.0000330900000000 ] - [ -0.0011437200000000, -0.0034819500000000, -0.0000715100000000 ] - [ 0.0031577500000000, 0.0005190500000000, 0.0014118400000000 ] - [ -0.0021230600000000, -0.0033672900000000, 0.0001280900000000 ] - [ -0.0009097400000000, -0.0027323900000000, 0.0000330900000000 ] - [ -0.0011437200000000, -0.0034819500000000, 0.0000715100000000 ] - [ -0.0006584700000000, -0.0028748000000000, -0.0000783400000000 ] - [ -0.0013415300000000, -0.0031269600000000, 0.0000763100000000 ] - [ -0.0009155300000000, -0.0029229000000000, 0.0000325200000000 ] - [ -0.0010218400000000, -0.0030938900000000, -0.0000458400000000 ] - [ -0.0006584700000000, -0.0028748000000000, 0.0000783400000000 ] - [ -0.0013415300000000, -0.0031269600000000, -0.0000763100000000 ] - [ -0.0009155300000000, -0.0029229000000000, -0.0000325200000000 ] - [ -0.0010218400000000, -0.0030938900000000, 0.0000458400000000 ] - [ 0.0142737000000000, 0.0030883100000000, 0.0055963600000000 ] - [ 0.0014985400000000, 0.0009237700000000, 0.0005549500000000 ] - [ 0.0029348600000000, 0.0009543100000000, -0.0000161000000000 ] - [ 0.0032476100000000, 0.0003942300000000, 0.0001034000000000 ] - [ 0.0142737000000000, 0.0030883100000000, -0.0055963600000000 ] - [ 0.0014985400000000, 0.0009237700000000, -0.0005549500000000 ] - [ 0.0029348600000000, 0.0009543100000000, 0.0000161000000000 ] - [ 0.0032476100000000, 0.0003942300000000, -0.0001034000000000 ] - [ 0.0035150000000000, 0.0005908500000000, 0.0001154600000000 ] - [ 0.0028447500000000, 0.0007594500000000, -0.0000994400000000 ] - [ 0.0029999800000000, 0.0008194800000000, 0.0000192700000000 ] - [ 0.0032119000000000, 0.0005494200000000, -0.0000461200000000 ] - [ 0.0035150000000000, 0.0005908500000000, -0.0001154600000000 ] - [ 0.0028447500000000, 0.0007594500000000, 0.0000994400000000 ] - [ 0.0029999800000000, 0.0008194800000000, -0.0000192700000000 ] - [ 0.0032119000000000, 0.0005494200000000, 0.0000461200000000 ] - [ -0.0004964700000000, 0.0028047700000000, 0.0000000000000000 ] - [ 0.0126707200000000, -0.0004852100000000, 0.0000000000000000 ] - [ 0.0009243900000000, 0.0023226100000000, 0.0000000000000000 ] - [ 0.0011533500000000, 0.0032579900000000, 0.0000000000000000 ] - [ 0.0002096300000000, 0.0029079300000000, 0.0007739400000000 ] - [ 0.0012431400000000, 0.0030258400000000, -0.0009339100000000 ] - [ 0.0008627100000000, 0.0028693800000000, -0.0000382100000000 ] - [ 0.0011245000000000, 0.0031752200000000, 0.0000285100000000 ] - [ 0.0008520100000000, 0.0029518300000000, 0.0000000000000000 ] - [ 0.0011162500000000, 0.0031192100000000, 0.0000000000000000 ] - [ 0.0008724500000000, 0.0029553500000000, 0.0000000000000000 ] - [ 0.0010730500000000, 0.0031012700000000, 0.0000000000000000 ] - [ 0.0002096300000000, 0.0029079300000000, -0.0007739400000000 ] - [ 0.0012431400000000, 0.0030258400000000, 0.0009339100000000 ] - [ 0.0008627100000000, 0.0028693800000000, 0.0000382100000000 ] - [ 0.0011245000000000, 0.0031752200000000, -0.0000285100000000 ] - [ 0.0015831800000000, -0.0014316100000000, 0.0000000000000000 ] - [ 0.0019301700000000, -0.0039428900000000, 0.0000000000000000 ] - [ 0.0077878300000000, 0.0006837200000000, 0.0000000000000000 ] - [ 0.0019371300000000, -0.0021673700000000, 0.0000000000000000 ] - [ 0.0019974400000000, -0.0019278100000000, 0.0006292300000000 ] - [ 0.0022044500000000, -0.0028538300000000, -0.0006190600000000 ] - [ 0.0030399800000000, -0.0026082900000000, -0.0000964300000000 ] - [ 0.0020257900000000, -0.0022414200000000, -0.0000193900000000 ] - [ 0.0020867400000000, -0.0022845800000000, 0.0000000000000000 ] - [ 0.0021927100000000, -0.0024638500000000, 0.0000000000000000 ] - [ 0.0021952500000000, -0.0023932800000000, 0.0000000000000000 ] - [ 0.0021036800000000, -0.0023274400000000, 0.0000000000000000 ] - [ 0.0019974400000000, -0.0019278100000000, -0.0006292300000000 ] - [ 0.0022044500000000, -0.0028538300000000, 0.0006190600000000 ] - [ 0.0030399800000000, -0.0026082900000000, 0.0000964300000000 ] - [ 0.0020257900000000, -0.0022414200000000, 0.0000193900000000 ] - [ 0.0046266400000000, -0.0008971000000000, -0.0044493800000000 ] - [ -0.0025365400000000, 0.0023257900000000, -0.0000679200000000 ] - [ -0.0024183300000000, 0.0035252800000000, -0.0004818300000000 ] - [ -0.0022639600000000, 0.0015070900000000, 0.0001465000000000 ] - [ 0.0046266400000000, -0.0008971000000000, 0.0044493800000000 ] - [ -0.0025365400000000, 0.0023257900000000, 0.0000679200000000 ] - [ -0.0024183300000000, 0.0035252800000000, 0.0004818300000000 ] - [ -0.0022639600000000, 0.0015070900000000, -0.0001465000000000 ] - [ -0.0019836000000000, 0.0023382300000000, -0.0000375700000000 ] - [ -0.0022579600000000, 0.0023333400000000, 0.0000134600000000 ] - [ -0.0021651400000000, 0.0025790000000000, 0.0001451200000000 ] - [ -0.0021644600000000, 0.0021823000000000, -0.0000957400000000 ] - [ -0.0019836000000000, 0.0023382300000000, 0.0000375700000000 ] - [ -0.0022579600000000, 0.0023333400000000, -0.0000134600000000 ] - [ -0.0021651400000000, 0.0025790000000000, -0.0001451200000000 ] - [ -0.0021644600000000, 0.0021823000000000, 0.0000957400000000 ] - [ -0.0585958000000000, -0.0000459100000000, 0.0000000000000000 ] - [ 0.0038092500000000, -0.0000622000000000, 0.0000000000000000 ] - [ 0.0004685500000000, -0.0018701200000000, 0.0000000000000000 ] - [ 0.0005863300000000, 0.0019321600000000, 0.0000000000000000 ] - [ -0.0069734500000000, 0.0000028700000000, -0.0000105000000000 ] - [ 0.0017905600000000, 0.0000804400000000, 0.0003643400000000 ] - [ 0.0002478400000000, -0.0009667400000000, -0.0004727800000000 ] - [ 0.0001121600000000, 0.0008875400000000, 0.0001137100000000 ] - [ -0.0006796300000000, -0.0000003700000000, 0.0000000000000000 ] - [ 0.0005078400000000, 0.0000204400000000, 0.0000000000000000 ] - [ 0.0000463600000000, -0.0002852200000000, 0.0000000000000000 ] - [ 0.0000117000000000, 0.0002626400000000, 0.0000000000000000 ] - [ -0.0069734500000000, 0.0000028700000000, 0.0000105000000000 ] - [ 0.0017905600000000, 0.0000804400000000, -0.0003643400000000 ] - [ 0.0002478400000000, -0.0009667400000000, 0.0004727800000000 ] - [ 0.0001121600000000, 0.0008875400000000, -0.0001137100000000 ] - [ 0.0045796200000000, -0.0029789000000000, 0.0035629500000000 ] - [ 0.0026453300000000, 0.0041169800000000, -0.0055579100000000 ] - [ -0.0025227200000000, -0.0011073200000000, 0.0019690600000000 ] - [ 0.0000208000000000, -0.0000033200000000, 0.0000012100000000 ] - [ 0.0045796200000000, -0.0029789000000000, -0.0035629500000000 ] - [ 0.0026453300000000, 0.0041169800000000, 0.0055579100000000 ] - [ -0.0025227200000000, -0.0011073200000000, -0.0019690600000000 ] - [ 0.0000208000000000, -0.0000033200000000, -0.0000012100000000 ] - [ 0.0001453700000000, -0.0001213100000000, -0.0009353400000000 ] - [ 0.0001181200000000, 0.0001386800000000, 0.0008935300000000 ] - [ -0.0000924600000000, -0.0000200900000000, 0.0000410800000000 ] - [ -0.0000784300000000, 0.0000013200000000, 0.0000025100000000 ] - [ 0.0001453700000000, -0.0001213100000000, 0.0009353400000000 ] - [ 0.0001181200000000, 0.0001386800000000, -0.0008935300000000 ] - [ -0.0000924600000000, -0.0000200900000000, -0.0000410800000000 ] - [ -0.0000784300000000, 0.0000013200000000, -0.0000025100000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0059040200000000, 0.0045581200000000, 0.0000000000000000 ] - [ -0.0013836900000000, -0.0003448000000000, 0.0000000000000000 ] - [ -0.0034326600000000, -0.0008594100000000, 0.0000000000000000 ] - [ -0.0031221000000000, -0.0005483900000000, 0.0000000000000000 ] - [ -0.0038991600000000, -0.0010941700000000, -0.0010321500000000 ] - [ -0.0024604100000000, -0.0007789300000000, 0.0005904400000000 ] - [ -0.0030745100000000, -0.0010751900000000, 0.0001561900000000 ] - [ -0.0031426000000000, -0.0005718800000000, 0.0000107400000000 ] - [ -0.0033075100000000, -0.0006234400000000, 0.0000000000000000 ] - [ -0.0028947300000000, -0.0007113100000000, 0.0000000000000000 ] - [ -0.0030891200000000, -0.0007264800000000, 0.0000000000000000 ] - [ -0.0031672200000000, -0.0006051700000000, 0.0000000000000000 ] - [ -0.0038991600000000, -0.0010941700000000, 0.0010321500000000 ] - [ -0.0024604100000000, -0.0007789300000000, -0.0005904400000000 ] - [ -0.0030745100000000, -0.0010751900000000, -0.0001561900000000 ] - [ -0.0031426000000000, -0.0005718800000000, -0.0000107400000000 ] - [ -0.0050948300000000, -0.0065434700000000, 0.0013631400000000 ] - [ 0.0001626700000000, -0.0026893500000000, 0.0001312400000000 ] - [ -0.0010503000000000, -0.0033230200000000, 0.0000342900000000 ] - [ -0.0008213200000000, -0.0025764400000000, 0.0000688000000000 ] - [ -0.0050948300000000, -0.0065434700000000, -0.0013631400000000 ] - [ 0.0001626700000000, -0.0026893500000000, -0.0001312400000000 ] - [ -0.0010503000000000, -0.0033230200000000, -0.0000342900000000 ] - [ -0.0008213200000000, -0.0025764400000000, -0.0000688000000000 ] - [ -0.0013021600000000, -0.0031831900000000, 0.0000779700000000 ] - [ -0.0006209800000000, -0.0029293800000000, -0.0000775600000000 ] - [ -0.0010443200000000, -0.0031320800000000, -0.0000316900000000 ] - [ -0.0009383400000000, -0.0029631400000000, 0.0000462300000000 ] - [ -0.0013021600000000, -0.0031831900000000, -0.0000779700000000 ] - [ -0.0006209800000000, -0.0029293800000000, 0.0000775600000000 ] - [ -0.0010443200000000, -0.0031320800000000, 0.0000316900000000 ] - [ -0.0009383400000000, -0.0029631400000000, -0.0000462300000000 ] - [ -0.0083120000000000, -0.0017842700000000, -0.0059487400000000 ] - [ 0.0047237300000000, 0.0004064600000000, -0.0005504800000000 ] - [ 0.0032952200000000, 0.0003744900000000, 0.0000170100000000 ] - [ 0.0029788700000000, 0.0009361700000000, -0.0001026800000000 ] - [ -0.0083120000000000, -0.0017842700000000, 0.0059487400000000 ] - [ 0.0047237300000000, 0.0004064600000000, 0.0005504800000000 ] - [ 0.0032952200000000, 0.0003744900000000, -0.0000170100000000 ] - [ 0.0029788700000000, 0.0009361700000000, 0.0001026800000000 ] - [ 0.0027113500000000, 0.0007391000000000, -0.0001164000000000 ] - [ 0.0033837700000000, 0.0005693900000000, 0.0000978400000000 ] - [ 0.0032279000000000, 0.0005114800000000, -0.0000184500000000 ] - [ 0.0030167800000000, 0.0007826600000000, 0.0000471700000000 ] - [ 0.0027113500000000, 0.0007391000000000, 0.0001164000000000 ] - [ 0.0033837700000000, 0.0005693900000000, -0.0000978400000000 ] - [ 0.0032279000000000, 0.0005114800000000, 0.0000184500000000 ] - [ 0.0030167800000000, 0.0007826600000000, -0.0000471700000000 ] - [ 0.0024596400000000, 0.0032482700000000, 0.0000000000000000 ] - [ -0.0099491600000000, 0.0066164000000000, 0.0000000000000000 ] - [ 0.0010351800000000, 0.0037295800000000, 0.0000000000000000 ] - [ 0.0008078800000000, 0.0027972200000000, 0.0000000000000000 ] - [ 0.0017461900000000, 0.0031487900000000, -0.0007747300000000 ] - [ 0.0007243000000000, 0.0030301500000000, 0.0009338700000000 ] - [ 0.0010984100000000, 0.0031881700000000, 0.0000394300000000 ] - [ 0.0008384700000000, 0.0028820400000000, -0.0000286500000000 ] - [ 0.0011096000000000, 0.0031058700000000, 0.0000000000000000 ] - [ 0.0008445700000000, 0.0029356100000000, 0.0000000000000000 ] - [ 0.0010878100000000, 0.0031026100000000, 0.0000000000000000 ] - [ 0.0008897200000000, 0.0029555600000000, 0.0000000000000000 ] - [ 0.0017461900000000, 0.0031487900000000, 0.0007747300000000 ] - [ 0.0007243000000000, 0.0030301500000000, -0.0009338700000000 ] - [ 0.0010984100000000, 0.0031881700000000, -0.0000394300000000 ] - [ 0.0008384700000000, 0.0028820400000000, 0.0000286500000000 ] - [ 0.0026786600000000, -0.0032987100000000, 0.0000000000000000 ] - [ 0.0023365900000000, -0.0007986200000000, 0.0000000000000000 ] - [ -0.0035448600000000, -0.0055300800000000, 0.0000000000000000 ] - [ 0.0023285200000000, -0.0025594100000000, 0.0000000000000000 ] - [ 0.0022690900000000, -0.0028032100000000, -0.0006328800000000 ] - [ 0.0020688300000000, -0.0018712100000000, 0.0006198800000000 ] - [ 0.0012247100000000, -0.0021150600000000, 0.0000933900000000 ] - [ 0.0022402300000000, -0.0024848200000000, 0.0000179300000000 ] - [ 0.0021798000000000, -0.0024436000000000, 0.0000000000000000 ] - [ 0.0020747500000000, -0.0022616800000000, 0.0000000000000000 ] - [ 0.0020707100000000, -0.0023366900000000, 0.0000000000000000 ] - [ 0.0021620700000000, -0.0024002800000000, 0.0000000000000000 ] - [ 0.0022690900000000, -0.0028032100000000, 0.0006328800000000 ] - [ 0.0020688300000000, -0.0018712100000000, -0.0006198800000000 ] - [ 0.0012247100000000, -0.0021150600000000, -0.0000933900000000 ] - [ 0.0022402300000000, -0.0024848200000000, -0.0000179300000000 ] - [ -0.0088649600000000, 0.0055392200000000, 0.0043154000000000 ] - [ -0.0017291700000000, 0.0024046600000000, 0.0000693900000000 ] - [ -0.0018473500000000, 0.0011998100000000, 0.0004828700000000 ] - [ -0.0020035800000000, 0.0032160300000000, -0.0001458500000000 ] - [ -0.0088649600000000, 0.0055392200000000, -0.0043154000000000 ] - [ -0.0017291700000000, 0.0024046600000000, -0.0000693900000000 ] - [ -0.0018473500000000, 0.0011998100000000, -0.0004828700000000 ] - [ -0.0020035800000000, 0.0032160300000000, 0.0001458500000000 ] - [ -0.0022830200000000, 0.0023908500000000, 0.0000373700000000 ] - [ -0.0020083200000000, 0.0023941300000000, -0.0000148900000000 ] - [ -0.0021007000000000, 0.0021487400000000, -0.0001442400000000 ] - [ -0.0021020100000000, 0.0025459800000000, 0.0000965500000000 ] - [ -0.0022830200000000, 0.0023908500000000, -0.0000373700000000 ] - [ -0.0020083200000000, 0.0023941300000000, 0.0000148900000000 ] - [ -0.0021007000000000, 0.0021487400000000, 0.0001442400000000 ] - [ -0.0021020100000000, 0.0025459800000000, -0.0000965500000000 ] - [ 0.0584200900000000, -0.0000462900000000, 0.0000000000000000 ] - [ -0.0038127700000000, 0.0000667900000000, 0.0000000000000000 ] - [ -0.0004733300000000, 0.0018618800000000, 0.0000000000000000 ] - [ -0.0005763200000000, -0.0019195700000000, 0.0000000000000000 ] - [ 0.0069970300000000, 0.0000033400000000, -0.0000080400000000 ] - [ -0.0017924900000000, -0.0000792300000000, -0.0003539000000000 ] - [ -0.0002551500000000, 0.0009704700000000, 0.0004726200000000 ] - [ -0.0001101200000000, -0.0008866000000000, -0.0001116300000000 ] - [ 0.0006779500000000, -0.0000004900000000, 0.0000000000000000 ] - [ -0.0005072800000000, -0.0000118200000000, 0.0000000000000000 ] - [ -0.0000464000000000, 0.0002876400000000, 0.0000000000000000 ] - [ -0.0000149700000000, -0.0002697400000000, 0.0000000000000000 ] - [ 0.0069970300000000, 0.0000033400000000, 0.0000080400000000 ] - [ -0.0017924900000000, -0.0000792300000000, 0.0003539000000000 ] - [ -0.0002551500000000, 0.0009704700000000, -0.0004726200000000 ] - [ -0.0001101200000000, -0.0008866000000000, 0.0001116300000000 ] - [ -0.0045838400000000, 0.0029921200000000, -0.0035741900000000 ] - [ -0.0026583800000000, -0.0040876800000000, 0.0055156600000000 ] - [ 0.0025231100000000, 0.0011211800000000, -0.0019602900000000 ] - [ -0.0000182100000000, -0.0000035600000000, -0.0000031800000000 ] - [ -0.0045838400000000, 0.0029921200000000, 0.0035741900000000 ] - [ -0.0026583800000000, -0.0040876800000000, -0.0055156600000000 ] - [ 0.0025231100000000, 0.0011211800000000, 0.0019602900000000 ] - [ -0.0000182100000000, -0.0000035600000000, 0.0000031800000000 ] - [ -0.0001461500000000, 0.0001179400000000, 0.0009341300000000 ] - [ -0.0001138100000000, -0.0001366500000000, -0.0008961600000000 ] - [ 0.0000959700000000, 0.0000165400000000, -0.0000421800000000 ] - [ 0.0000828700000000, -0.0000021700000000, 0.0000015100000000 ] - [ -0.0001461500000000, 0.0001179400000000, -0.0009341300000000 ] - [ -0.0001138100000000, -0.0001366500000000, 0.0008961600000000 ] - [ 0.0000959700000000, 0.0000165400000000, 0.0000421800000000 ] - [ 0.0000828700000000, -0.0000021700000000, -0.0000015100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0031460800000000, -0.0006721200000000, 0.0043193200000000 ] - [ -0.0031248200000000, -0.0006802600000000, 0.0011722500000000 ] - [ -0.0031258400000000, -0.0006722700000000, 0.0017716100000000 ] - [ -0.0031246300000000, -0.0006778900000000, 0.0004305100000000 ] - [ -0.0016369100000000, -0.0016268500000000, -0.0012155600000000 ] - [ -0.0035197200000000, -0.0006974000000000, -0.0001955600000000 ] - [ -0.0033988700000000, 0.0001107000000000, -0.0005016900000000 ] - [ -0.0030059900000000, -0.0007004200000000, 0.0000336100000000 ] - [ -0.0031243300000000, -0.0006799200000000, -0.0008274700000000 ] - [ -0.0031248600000000, -0.0006768500000000, -0.0006088500000000 ] - [ -0.0031245600000000, -0.0006755200000000, -0.0007062100000000 ] - [ -0.0031272000000000, -0.0006781000000000, -0.0002899600000000 ] - [ -0.0046054600000000, 0.0002651900000000, -0.0012091600000000 ] - [ -0.0027328400000000, -0.0006625000000000, -0.0001986400000000 ] - [ -0.0028502100000000, -0.0014691300000000, -0.0005079200000000 ] - [ -0.0032453400000000, -0.0006542300000000, 0.0000336100000000 ] - [ -0.0006892200000000, -0.0101304000000000, 0.0091046100000000 ] - [ -0.0012093800000000, -0.0031999400000000, 0.0003937500000000 ] - [ -0.0009310900000000, -0.0030777400000000, 0.0002652900000000 ] - [ -0.0011768900000000, -0.0030823200000000, 0.0004893000000000 ] - [ -0.0011352100000000, 0.0043474500000000, 0.0094394100000000 ] - [ -0.0007403900000000, -0.0028999100000000, 0.0003955000000000 ] - [ -0.0010149900000000, -0.0030143800000000, 0.0002664900000000 ] - [ -0.0007781700000000, -0.0030068600000000, 0.0004922900000000 ] - [ -0.0013124600000000, -0.0033881100000000, -0.0015646900000000 ] - [ -0.0007802800000000, -0.0029944700000000, -0.0005240200000000 ] - [ -0.0010545300000000, -0.0030526100000000, -0.0003733500000000 ] - [ -0.0007504700000000, -0.0028156600000000, -0.0005032500000000 ] - [ -0.0006406000000000, -0.0027036300000000, -0.0015610000000000 ] - [ -0.0011701700000000, -0.0030944100000000, -0.0005255500000000 ] - [ -0.0008958400000000, -0.0030361000000000, -0.0003716200000000 ] - [ -0.0011993900000000, -0.0032729300000000, -0.0005010300000000 ] - [ 0.0091177900000000, 0.0044683100000000, 0.0091046100000000 ] - [ 0.0032578200000000, 0.0005219400000000, 0.0004893000000000 ] - [ 0.0033759200000000, 0.0005526200000000, 0.0003937500000000 ] - [ 0.0031309400000000, 0.0007325200000000, 0.0002652900000000 ] - [ -0.0031973900000000, -0.0031568400000000, 0.0094394100000000 ] - [ 0.0029931000000000, 0.0008295100000000, 0.0004922900000000 ] - [ 0.0028815900000000, 0.0008087600000000, 0.0003955000000000 ] - [ 0.0031180200000000, 0.0006281800000000, 0.0002664900000000 ] - [ 0.0035904200000000, 0.0005574300000000, -0.0015646900000000 ] - [ 0.0028136700000000, 0.0007579000000000, -0.0005032500000000 ] - [ 0.0029834300000000, 0.0008215000000000, -0.0005240200000000 ] - [ 0.0031709000000000, 0.0006130500000000, -0.0003733500000000 ] - [ 0.0026617100000000, 0.0007970400000000, -0.0015610000000000 ] - [ 0.0034341400000000, 0.0005977700000000, -0.0005010300000000 ] - [ 0.0032649200000000, 0.0005338100000000, -0.0005255500000000 ] - [ 0.0030772600000000, 0.0007422300000000, -0.0003716200000000 ] - [ 0.0009807200000000, 0.0030432000000000, 0.0017716100000000 ] - [ 0.0009909700000000, 0.0030606400000000, 0.0043193200000000 ] - [ 0.0009732900000000, 0.0030463100000000, 0.0011722500000000 ] - [ 0.0009752500000000, 0.0030449500000000, 0.0004305100000000 ] - [ 0.0017953000000000, 0.0028881600000000, -0.0005016900000000 ] - [ -0.0005904400000000, 0.0022310300000000, -0.0012155600000000 ] - [ 0.0011558900000000, 0.0033968700000000, -0.0001955600000000 ] - [ 0.0008964100000000, 0.0029534700000000, 0.0000336100000000 ] - [ 0.0009772600000000, 0.0030437100000000, -0.0007062100000000 ] - [ 0.0009733300000000, 0.0030457100000000, -0.0008274700000000 ] - [ 0.0009762600000000, 0.0030446300000000, -0.0006088500000000 ] - [ 0.0009763500000000, 0.0030472900000000, -0.0002899600000000 ] - [ 0.0001528000000000, 0.0032029200000000, -0.0005079200000000 ] - [ 0.0025323900000000, 0.0038558500000000, -0.0012091600000000 ] - [ 0.0007926800000000, 0.0026979600000000, -0.0001986400000000 ] - [ 0.0010560900000000, 0.0031376600000000, 0.0000336100000000 ] - [ 0.0021515300000000, -0.0023660500000000, 0.0011722500000000 ] - [ 0.0021451300000000, -0.0023709300000000, 0.0017716100000000 ] - [ 0.0021551100000000, -0.0023885200000000, 0.0043193200000000 ] - [ 0.0021493800000000, -0.0023670700000000, 0.0004305100000000 ] - [ 0.0023638300000000, -0.0026994700000000, -0.0001955600000000 ] - [ 0.0016035700000000, -0.0029988600000000, -0.0005016900000000 ] - [ 0.0022273500000000, -0.0006041800000000, -0.0012155600000000 ] - [ 0.0021095800000000, -0.0022530500000000, 0.0000336100000000 ] - [ 0.0021486000000000, -0.0023677900000000, -0.0006088500000000 ] - [ 0.0021473000000000, -0.0023681900000000, -0.0007062100000000 ] - [ 0.0021509900000000, -0.0023657900000000, -0.0008274700000000 ] - [ 0.0021508500000000, -0.0023691900000000, -0.0002899600000000 ] - [ 0.0019401600000000, -0.0020354600000000, -0.0001986400000000 ] - [ 0.0026974100000000, -0.0017337900000000, -0.0005079200000000 ] - [ 0.0020730700000000, -0.0041210400000000, -0.0012091600000000 ] - [ 0.0021892500000000, -0.0024834400000000, 0.0000336100000000 ] - [ -0.0084285700000000, 0.0056620800000000, 0.0091046100000000 ] - [ -0.0021998500000000, 0.0023452100000000, 0.0002652900000000 ] - [ -0.0020809200000000, 0.0025603800000000, 0.0004893000000000 ] - [ -0.0021665400000000, 0.0026473300000000, 0.0003937500000000 ] - [ 0.0043326000000000, -0.0011906000000000, 0.0094394100000000 ] - [ -0.0021030300000000, 0.0023862000000000, 0.0002664900000000 ] - [ -0.0022149300000000, 0.0021773400000000, 0.0004922900000000 ] - [ -0.0021412000000000, 0.0020911500000000, 0.0003955000000000 ] - [ -0.0022779600000000, 0.0028306800000000, -0.0015646900000000 ] - [ -0.0021163700000000, 0.0024395500000000, -0.0003733500000000 ] - [ -0.0020632000000000, 0.0020577600000000, -0.0005032500000000 ] - [ -0.0022031500000000, 0.0021729700000000, -0.0005240200000000 ] - [ -0.0020211100000000, 0.0019065900000000, -0.0015610000000000 ] - [ -0.0021814200000000, 0.0022938700000000, -0.0003716200000000 ] - [ -0.0022347500000000, 0.0026751600000000, -0.0005010300000000 ] - [ -0.0020947500000000, 0.0025606000000000, -0.0005255500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0770310300000000 ] - [ -0.0000077400000000, 0.0000042600000000, -0.0007323300000000 ] - [ 0.0000001800000000, -0.0000088400000000, -0.0007323300000000 ] - [ 0.0000075600000000, 0.0000045700000000, -0.0007323300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137958600000000 ] - [ -0.0003617900000000, -0.0003423800000000, 0.0007209500000000 ] - [ 0.0004774100000000, -0.0001421300000000, 0.0007209500000000 ] - [ -0.0001156100000000, 0.0004845100000000, 0.0007209500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044202100000000 ] - [ 0.0000034300000000, 0.0000046400000000, 0.0021404700000000 ] - [ -0.0000057300000000, 0.0000006500000000, 0.0021404700000000 ] - [ 0.0000023000000000, -0.0000052900000000, 0.0021404700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0136661600000000 ] - [ 0.0003607700000000, 0.0003431700000000, 0.0007289200000000 ] - [ -0.0004775800000000, 0.0001408500000000, 0.0007289200000000 ] - [ 0.0001168100000000, -0.0004840200000000, 0.0007289200000000 ] - [ 0.0035698800000000, -0.0043230800000000, -0.0032886500000000 ] - [ -0.0055288400000000, -0.0009300700000000, -0.0032886500000000 ] - [ 0.0019589600000000, 0.0052531500000000, -0.0032886500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014149400000000 ] - [ -0.0035671900000000, 0.0043442700000000, -0.0033159300000000 ] - [ 0.0055458400000000, 0.0009171400000000, -0.0033159300000000 ] - [ -0.0019786500000000, -0.0052614100000000, -0.0033159300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014088600000000 ] - [ -0.0009381900000000, 0.0004907400000000, 0.0016637900000000 ] - [ 0.0008940900000000, 0.0005671300000000, 0.0016637900000000 ] - [ 0.0000441000000000, -0.0010578600000000, 0.0016637900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000224800000000 ] - [ 0.0009328800000000, -0.0004954700000000, 0.0016662600000000 ] - [ -0.0008955300000000, -0.0005601600000000, 0.0016662600000000 ] - [ -0.0000373500000000, 0.0010556300000000, 0.0016662600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000215500000000 ]