# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29670f08-9ec9-433c-b2e4-3b2bc0faf982/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 GaN / P6_3mc (186) / materials id 804](https://mdr.nims.go.jp/datasets/cac95cd9-d717-4dd7-b051-cd330d744e0a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.180765520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.590382760000000, 2.754623740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.182605840000000 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124191920000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624191920000000 ] mass: 14.006700 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500808080000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000808080000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.314389725904725, 0.181512993132049, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.363025986264099, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.192953126452696 ] # c*unit_cell: lattice: - [ 3.180765520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.590382760000000, 2.754623740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.182605840000000 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124191920000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624191920000000 ] mass: 14.006700 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500808080000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000808080000000 ] mass: 69.723000 reduced_to: 4supercell: lattice: - [ 12.723062080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.361531040000000, 11.018494960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.365211680000000 ] # c points: - symbol: N # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.062095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.562095960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.312095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.812095960000000 ] mass: 14.006700 reduced_to: 33 - symbol: Ga # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.250404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.750404040000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.000404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.500404040000000 ] mass: 69.723000 reduced_to: 97born_effective_charge:- # 1 (N) - [ -2.617322090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.617322090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.751280360000000 ]- # 2 (N) - [ -2.617322090000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.617322090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.751280360000000 ]- # 3 (Ga) - [ 2.617322090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.617322090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.751280360000000 ]- # 4 (Ga) - [ 2.617322090000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.617322090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.751280360000000 ]dielectric_constant: - [ 6.041369930000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.041369930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.165955940000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1830457900000000, 0.0023320200000000, 0.0017157100000000 ] - [ 0.0160750400000000, -0.0013948600000000, -0.0010335700000000 ] - [ 0.0057327800000000, -0.0000014400000000, 0.0001186800000000 ] - [ 0.0158164200000000, 0.0014032800000000, 0.0012795500000000 ] - [ 0.0017926100000000, -0.0095658200000000, 0.0006633300000000 ] - [ 0.0017691000000000, 0.0095885300000000, -0.0004172200000000 ] - [ 0.0014438600000000, 0.0011336700000000, 0.0000740700000000 ] - [ 0.0014458200000000, -0.0011280600000000, 0.0001669500000000 ] - [ 0.0010762000000000, -0.0026949100000000, 0.0001581100000000 ] - [ -0.0005157000000000, -0.0000053100000000, 0.0001204800000000 ] - [ 0.0010721100000000, 0.0026813700000000, 0.0000799700000000 ] - [ -0.0005148900000000, -0.0000025100000000, 0.0001186500000000 ] - [ 0.0017889000000000, -0.0068088500000000, -0.0004993300000000 ] - [ 0.0014449700000000, -0.0011396800000000, 0.0000877900000000 ] - [ 0.0014419300000000, 0.0011263400000000, 0.0001454000000000 ] - [ 0.0017779600000000, 0.0067492400000000, 0.0007369800000000 ] - [ -0.0018345300000000, 0.0000010000000000, 0.0001166500000000 ] - [ 0.0006516900000000, 0.0005513000000000, 0.0002115600000000 ] - [ 0.0010476700000000, -0.0000007200000000, 0.0001198300000000 ] - [ 0.0006551400000000, -0.0005532900000000, 0.0000228700000000 ] - [ -0.0006102700000000, -0.0001815700000000, 0.0001579900000000 ] - [ -0.0006180100000000, 0.0001753800000000, 0.0000662000000000 ] - [ 0.0005138700000000, 0.0003507100000000, 0.0001371700000000 ] - [ 0.0005134300000000, -0.0003542100000000, 0.0000966300000000 ] - [ 0.0000914700000000, -0.0005572900000000, 0.0001164800000000 ] - [ -0.0000930900000000, -0.0000052800000000, 0.0001170300000000 ] - [ 0.0000911700000000, 0.0005508500000000, 0.0001222800000000 ] - [ -0.0000963900000000, -0.0000038600000000, 0.0001162900000000 ] - [ -0.0006162400000000, -0.0012865600000000, 0.0002567100000000 ] - [ 0.0005147600000000, -0.0003523000000000, 0.0001217600000000 ] - [ 0.0005160100000000, 0.0003449400000000, 0.0001171900000000 ] - [ -0.0006152300000000, 0.0012798000000000, -0.0000240100000000 ] - [ 0.0009674600000000, -0.0024669400000000, 0.0081031500000000 ] - [ 0.0015666700000000, -0.0003305600000000, 0.0010193400000000 ] - [ 0.0015646400000000, 0.0003330900000000, -0.0007742100000000 ] - [ 0.0009738400000000, 0.0024574900000000, -0.0078399600000000 ] - [ -0.0032948800000000, -0.0000135300000000, 0.0000768300000000 ] - [ 0.0003267300000000, 0.0010896500000000, 0.0013208400000000 ] - [ 0.0008689100000000, 0.0000058700000000, 0.0001176600000000 ] - [ 0.0003301200000000, -0.0010748100000000, -0.0010790100000000 ] - [ -0.0001642600000000, -0.0006263100000000, -0.0004761200000000 ] - [ -0.0001711900000000, 0.0006289300000000, 0.0007111800000000 ] - [ 0.0000948100000000, 0.0004490200000000, 0.0002170800000000 ] - [ 0.0000954000000000, -0.0004452300000000, 0.0000222400000000 ] - [ 0.0004424500000000, -0.0010215500000000, 0.0004192600000000 ] - [ 0.0006942400000000, -0.0000018900000000, 0.0001189900000000 ] - [ 0.0004426300000000, 0.0010208000000000, -0.0001815800000000 ] - [ -0.0015475000000000, 0.0000007600000000, 0.0001178600000000 ] - [ 0.0009764800000000, -0.0024686600000000, -0.0056659500000000 ] - [ 0.0015667600000000, -0.0003719000000000, -0.0007316300000000 ] - [ 0.0015617700000000, 0.0003711900000000, 0.0009606000000000 ] - [ 0.0009670100000000, 0.0024565500000000, 0.0058569200000000 ] - [ -0.0032962100000000, -0.0000013900000000, 0.0001251300000000 ] - [ 0.0003282800000000, 0.0010858900000000, -0.0009521100000000 ] - [ 0.0008700600000000, 0.0000028000000000, 0.0001167400000000 ] - [ 0.0003295600000000, -0.0010759500000000, 0.0011859700000000 ] - [ -0.0001699300000000, -0.0006656400000000, 0.0006564500000000 ] - [ -0.0001679100000000, 0.0006744400000000, -0.0004183200000000 ] - [ 0.0000932000000000, 0.0004511200000000, 0.0000257400000000 ] - [ 0.0000987900000000, -0.0004420600000000, 0.0002094700000000 ] - [ 0.0004436000000000, -0.0009819800000000, -0.0001912400000000 ] - [ 0.0006977200000000, 0.0000009600000000, 0.0001168100000000 ] - [ 0.0004384700000000, 0.0009795100000000, 0.0004241500000000 ] - [ -0.0015462900000000, 0.0000008400000000, 0.0001195200000000 ] - [ 0.0165303100000000, -0.0000329600000000, -0.0003379100000000 ] - [ -0.0023844500000000, -0.0005814500000000, -0.0046270200000000 ] - [ -0.0019662400000000, -0.0000018800000000, -0.0001232000000000 ] - [ -0.0023822600000000, 0.0005823500000000, 0.0043537200000000 ] - [ 0.0009538400000000, 0.0012056200000000, 0.0028780100000000 ] - [ 0.0009771700000000, -0.0012046200000000, -0.0031175600000000 ] - [ -0.0011367300000000, -0.0005444500000000, -0.0005687800000000 ] - [ -0.0011369900000000, 0.0005400200000000, 0.0003305000000000 ] - [ -0.0001046400000000, 0.0010762800000000, -0.0000056300000000 ] - [ 0.0004125100000000, 0.0000020500000000, -0.0001189200000000 ] - [ -0.0001022100000000, -0.0010741900000000, -0.0002309400000000 ] - [ -0.0001985600000000, 0.0000008700000000, -0.0001190800000000 ] - [ 0.0008380600000000, 0.0025860600000000, -0.0016131700000000 ] - [ -0.0008287200000000, 0.0007187000000000, -0.0005489900000000 ] - [ -0.0008309500000000, -0.0007163500000000, 0.0003101200000000 ] - [ 0.0008401800000000, -0.0025902000000000, 0.0013722800000000 ] - [ 0.0047925400000000, -0.0000048300000000, -0.0001101500000000 ] - [ -0.0016355600000000, -0.0010419600000000, 0.0007635300000000 ] - [ -0.0016587000000000, -0.0000015200000000, -0.0001163300000000 ] - [ -0.0016413900000000, 0.0010419900000000, -0.0009924000000000 ] - [ 0.0011288100000000, 0.0003588700000000, -0.0007705900000000 ] - [ 0.0011395100000000, -0.0003591800000000, 0.0005385300000000 ] - [ -0.0009911200000000, -0.0004252700000000, 0.0000148500000000 ] - [ -0.0009927300000000, 0.0004207800000000, -0.0002487600000000 ] - [ -0.0000731700000000, 0.0009175000000000, -0.0001028100000000 ] - [ 0.0004330200000000, 0.0000022500000000, -0.0001173200000000 ] - [ -0.0000714500000000, -0.0009148500000000, -0.0001329400000000 ] - [ -0.0002597100000000, 0.0000004900000000, -0.0001170700000000 ] - [ 0.0009604200000000, 0.0027409000000000, 0.0001046300000000 ] - [ -0.0006961800000000, 0.0006533100000000, 0.0000215500000000 ] - [ -0.0006976000000000, -0.0006513600000000, -0.0002575400000000 ] - [ 0.0009626300000000, -0.0027455700000000, -0.0003406400000000 ] - [ 0.0589140300000000, -0.0256053500000000, -0.0181754000000000 ] - [ -0.0049238200000000, 0.0029515600000000, 0.0018520400000000 ] - [ -0.0049204500000000, -0.0029321400000000, -0.0020773300000000 ] - [ 0.0562413100000000, 0.0236204300000000, 0.0165553700000000 ] - [ 0.0149590300000000, -0.0002319100000000, -0.0000831200000000 ] - [ -0.0023822100000000, -0.0041997900000000, 0.0019150500000000 ] - [ -0.0017810400000000, -0.0000052100000000, -0.0001170600000000 ] - [ -0.0023845300000000, 0.0041619800000000, -0.0021434500000000 ] - [ 0.0005644800000000, 0.0030391600000000, -0.0013546500000000 ] - [ 0.0005614100000000, -0.0030240700000000, 0.0011183700000000 ] - [ -0.0000222600000000, -0.0010145500000000, 0.0000709900000000 ] - [ -0.0000256600000000, 0.0010134700000000, -0.0003052300000000 ] - [ -0.0020984500000000, 0.0017663200000000, 0.0006104000000000 ] - [ -0.0016740300000000, 0.0000040600000000, -0.0001173700000000 ] - [ -0.0021047500000000, -0.0017612100000000, -0.0008480900000000 ] - [ 0.0048562700000000, 0.0000038500000000, -0.0001176300000000 ] - [ 0.0016094000000000, -0.0008514500000000, -0.0024113300000000 ] - [ -0.0010216600000000, 0.0000877800000000, -0.0005609900000000 ] - [ -0.0010238200000000, -0.0000875800000000, 0.0003228900000000 ] - [ 0.0016072300000000, 0.0008484800000000, 0.0021831000000000 ] - [ 0.0001358600000000, -0.0000038700000000, -0.0001040500000000 ] - [ 0.0001466200000000, -0.0008543900000000, -0.0007076600000000 ] - [ -0.0006243200000000, 0.0000004400000000, -0.0001177500000000 ] - [ 0.0001411400000000, 0.0008541600000000, 0.0004684800000000 ] - [ -0.0000980400000000, 0.0002304300000000, 0.0000635800000000 ] - [ -0.0000978700000000, -0.0002245800000000, -0.0002981100000000 ] - [ 0.0000920400000000, -0.0004120000000000, -0.0001851400000000 ] - [ 0.0000901300000000, 0.0004128100000000, -0.0000521400000000 ] - [ -0.0004383300000000, 0.0006442700000000, -0.0003785700000000 ] - [ -0.0007551600000000, 0.0000023100000000, -0.0001191200000000 ] - [ -0.0004399200000000, -0.0006431600000000, 0.0001425000000000 ] - [ 0.0016235800000000, -0.0000000700000000, -0.0001185200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1844126600000000 ] - [ 0.0011376400000000, 0.0000473800000000, -0.0025453800000000 ] - [ 0.0000000000000000, -0.0000452900000000, -0.0003489900000000 ] - [ -0.0011376400000000, 0.0000473800000000, -0.0025453800000000 ] - [ -0.0006098500000000, 0.0009615400000000, -0.0025453800000000 ] - [ 0.0006098500000000, 0.0009615400000000, -0.0025453800000000 ] - [ 0.0000281500000000, 0.0000162500000000, -0.0002535800000000 ] - [ -0.0000281500000000, 0.0000162500000000, -0.0002535800000000 ] - [ 0.0000392200000000, 0.0000226400000000, -0.0003489900000000 ] - [ 0.0000000000000000, 0.0000535200000000, -0.0002527300000000 ] - [ -0.0000392200000000, 0.0000226400000000, -0.0003489900000000 ] - [ 0.0000000000000000, -0.0000325000000000, -0.0002535800000000 ] - [ 0.0005277900000000, -0.0010089100000000, -0.0025453800000000 ] - [ 0.0000463500000000, -0.0000267600000000, -0.0002527300000000 ] - [ -0.0000463500000000, -0.0000267600000000, -0.0002527300000000 ] - [ -0.0005277900000000, -0.0010089100000000, -0.0025453800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043489600000000 ] - [ -0.0000911700000000, -0.0001008100000000, 0.0030971200000000 ] - [ 0.0000000000000000, 0.0000057500000000, 0.0005261600000000 ] - [ 0.0000911700000000, -0.0001008100000000, 0.0030971200000000 ] - [ 0.0001328900000000, -0.0000285500000000, 0.0030971200000000 ] - [ -0.0001328900000000, -0.0000285500000000, 0.0030971200000000 ] - [ -0.0000041500000000, -0.0000023900000000, 0.0004985500000000 ] - [ 0.0000041500000000, -0.0000023900000000, 0.0004985500000000 ] - [ -0.0000049800000000, -0.0000028700000000, 0.0005261600000000 ] - [ 0.0000000000000000, -0.0000243000000000, 0.0004993100000000 ] - [ 0.0000049800000000, -0.0000028700000000, 0.0005261600000000 ] - [ 0.0000000000000000, 0.0000047900000000, 0.0004985500000000 ] - [ 0.0000417200000000, 0.0001293600000000, 0.0030971200000000 ] - [ -0.0000210500000000, 0.0000121500000000, 0.0004993100000000 ] - [ 0.0000210500000000, 0.0000121500000000, 0.0004993100000000 ] - [ -0.0000417200000000, 0.0001293600000000, 0.0030971200000000 ] - [ 0.0058193500000000, -0.0033598100000000, 0.0103954200000000 ] - [ 0.0008490800000000, 0.0001341600000000, 0.0000252200000000 ] - [ -0.0008490800000000, 0.0001341600000000, 0.0000252200000000 ] - [ -0.0058193500000000, -0.0033598100000000, 0.0103954200000000 ] - [ 0.0000000000000000, 0.0067196100000000, 0.0103954200000000 ] - [ 0.0010714500000000, 0.0006186000000000, 0.0001889200000000 ] - [ 0.0000000000000000, 0.0001044900000000, 0.0001176900000000 ] - [ -0.0010714500000000, 0.0006186000000000, 0.0001889200000000 ] - [ -0.0005407300000000, 0.0006682500000000, 0.0000252200000000 ] - [ 0.0005407300000000, 0.0006682500000000, 0.0000252200000000 ] - [ 0.0000904900000000, -0.0000522500000000, 0.0001176900000000 ] - [ -0.0000904900000000, -0.0000522500000000, 0.0001176900000000 ] - [ 0.0003083500000000, -0.0008024100000000, 0.0000252200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001198900000000 ] - [ -0.0003083500000000, -0.0008024100000000, 0.0000252200000000 ] - [ 0.0000000000000000, -0.0012372100000000, 0.0001889200000000 ] - [ -0.0079341700000000, 0.0045807900000000, 0.0102779300000000 ] - [ -0.0008927200000000, -0.0001682700000000, 0.0000322000000000 ] - [ 0.0008927200000000, -0.0001682700000000, 0.0000322000000000 ] - [ 0.0079341700000000, 0.0045807900000000, 0.0102779300000000 ] - [ 0.0000000000000000, -0.0091615900000000, 0.0102779300000000 ] - [ -0.0011980200000000, -0.0006916800000000, 0.0001972600000000 ] - [ 0.0000000000000000, -0.0001119400000000, 0.0001211200000000 ] - [ 0.0011980200000000, -0.0006916800000000, 0.0001972600000000 ] - [ 0.0005920900000000, -0.0006889800000000, 0.0000322000000000 ] - [ -0.0005920900000000, -0.0006889800000000, 0.0000322000000000 ] - [ -0.0000969500000000, 0.0000559700000000, 0.0001211200000000 ] - [ 0.0000969500000000, 0.0000559700000000, 0.0001211200000000 ] - [ -0.0003006300000000, 0.0008572600000000, 0.0000322000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001266200000000 ] - [ 0.0003006300000000, 0.0008572600000000, 0.0000322000000000 ] - [ 0.0000000000000000, 0.0013833600000000, 0.0001972600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0770671000000000 ] - [ -0.0038645600000000, -0.0016953700000000, 0.0015238200000000 ] - [ 0.0000000000000000, -0.0003516400000000, 0.0003703600000000 ] - [ 0.0038645600000000, -0.0016953700000000, 0.0015238200000000 ] - [ 0.0034005100000000, -0.0024991300000000, 0.0015238200000000 ] - [ -0.0034005100000000, -0.0024991300000000, 0.0015238200000000 ] - [ -0.0003472400000000, -0.0002004800000000, 0.0003302700000000 ] - [ 0.0003472400000000, -0.0002004800000000, 0.0003302700000000 ] - [ 0.0003045300000000, 0.0001758200000000, 0.0003703600000000 ] - [ 0.0000000000000000, -0.0004131100000000, 0.0003186200000000 ] - [ -0.0003045300000000, 0.0001758200000000, 0.0003703600000000 ] - [ 0.0000000000000000, 0.0004009600000000, 0.0003302700000000 ] - [ -0.0004640500000000, 0.0041944900000000, 0.0015238200000000 ] - [ -0.0003577600000000, 0.0002065500000000, 0.0003186200000000 ] - [ 0.0003577600000000, 0.0002065500000000, 0.0003186200000000 ] - [ 0.0004640500000000, 0.0041944900000000, 0.0015238200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089202500000000 ] - [ 0.0037573200000000, 0.0027042800000000, -0.0014840000000000 ] - [ 0.0000000000000000, 0.0003527700000000, -0.0006849400000000 ] - [ -0.0037573200000000, 0.0027042800000000, -0.0014840000000000 ] - [ -0.0042206400000000, 0.0019017900000000, -0.0014840000000000 ] - [ 0.0042206400000000, 0.0019017900000000, -0.0014840000000000 ] - [ 0.0003909100000000, 0.0002256900000000, -0.0006171000000000 ] - [ -0.0003909100000000, 0.0002256900000000, -0.0006171000000000 ] - [ -0.0003055000000000, -0.0001763800000000, -0.0006849400000000 ] - [ 0.0000000000000000, 0.0005071900000000, -0.0005769300000000 ] - [ 0.0003055000000000, -0.0001763800000000, -0.0006849400000000 ] - [ 0.0000000000000000, -0.0004513800000000, -0.0006171000000000 ] - [ -0.0004633200000000, -0.0046060700000000, -0.0014840000000000 ] - [ 0.0004392400000000, -0.0002536000000000, -0.0005769300000000 ] - [ -0.0004392400000000, -0.0002536000000000, -0.0005769300000000 ] - [ 0.0004633200000000, -0.0046060700000000, -0.0014840000000000 ] - [ -0.0175192000000000, 0.0101147100000000, 0.0218901200000000 ] - [ 0.0001063100000000, 0.0002575200000000, 0.0005342600000000 ] - [ -0.0001063100000000, 0.0002575200000000, 0.0005342600000000 ] - [ 0.0175192000000000, 0.0101147100000000, 0.0218901200000000 ] - [ 0.0000000000000000, -0.0202294200000000, 0.0218901200000000 ] - [ 0.0002493800000000, 0.0001439800000000, 0.0009361500000000 ] - [ 0.0000000000000000, -0.0000145500000000, 0.0002669000000000 ] - [ -0.0002493800000000, 0.0001439800000000, 0.0009361500000000 ] - [ -0.0002761700000000, -0.0000366900000000, 0.0005342600000000 ] - [ 0.0002761700000000, -0.0000366900000000, 0.0005342600000000 ] - [ -0.0000126000000000, 0.0000072700000000, 0.0002669000000000 ] - [ 0.0000126000000000, 0.0000072700000000, 0.0002669000000000 ] - [ -0.0001698600000000, -0.0002208300000000, 0.0005342600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002323300000000 ] - [ 0.0001698600000000, -0.0002208300000000, 0.0005342600000000 ] - [ 0.0000000000000000, -0.0002879600000000, 0.0009361500000000 ] - [ 0.0007507800000000, -0.0004334600000000, -0.0063431000000000 ] - [ -0.0001646300000000, -0.0001108700000000, -0.0008004000000000 ] - [ 0.0001646300000000, -0.0001108700000000, -0.0008004000000000 ] - [ -0.0007507800000000, -0.0004334600000000, -0.0063431000000000 ] - [ 0.0000000000000000, 0.0008669200000000, -0.0063431000000000 ] - [ -0.0001883400000000, -0.0001087400000000, -0.0008706400000000 ] - [ 0.0000000000000000, -0.0000031900000000, -0.0004605000000000 ] - [ 0.0001883400000000, -0.0001087400000000, -0.0008706400000000 ] - [ 0.0001783300000000, -0.0000871400000000, -0.0008004000000000 ] - [ -0.0001783300000000, -0.0000871400000000, -0.0008004000000000 ] - [ -0.0000027600000000, 0.0000015900000000, -0.0004605000000000 ] - [ 0.0000027600000000, 0.0000015900000000, -0.0004605000000000 ] - [ 0.0000137000000000, 0.0001980100000000, -0.0008004000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004379500000000 ] - [ -0.0000137000000000, 0.0001980100000000, -0.0008004000000000 ] - [ 0.0000000000000000, 0.0002174700000000, -0.0008706400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1783796200000000 ] - [ -0.0011720800000000, -0.0000433000000000, 0.0027717300000000 ] - [ 0.0000000000000000, 0.0000467600000000, 0.0005861300000000 ] - [ 0.0011720800000000, -0.0000433000000000, 0.0027717300000000 ] - [ 0.0006235400000000, -0.0009934000000000, 0.0027717300000000 ] - [ -0.0006235400000000, -0.0009934000000000, 0.0027717300000000 ] - [ -0.0000305900000000, -0.0000176600000000, 0.0004895900000000 ] - [ 0.0000305900000000, -0.0000176600000000, 0.0004895900000000 ] - [ -0.0000405000000000, -0.0000233800000000, 0.0005861300000000 ] - [ 0.0000000000000000, -0.0000543700000000, 0.0004887000000000 ] - [ 0.0000405000000000, -0.0000233800000000, 0.0005861300000000 ] - [ 0.0000000000000000, 0.0000353200000000, 0.0004895900000000 ] - [ -0.0005485400000000, 0.0010367000000000, 0.0027717300000000 ] - [ -0.0000470800000000, 0.0000271800000000, 0.0004887000000000 ] - [ 0.0000470800000000, 0.0000271800000000, 0.0004887000000000 ] - [ 0.0005485400000000, 0.0010367000000000, 0.0027717300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041104000000000 ] - [ 0.0001018100000000, 0.0001105500000000, -0.0028595000000000 ] - [ 0.0000000000000000, -0.0000056000000000, -0.0002906000000000 ] - [ -0.0001018100000000, 0.0001105500000000, -0.0028595000000000 ] - [ -0.0001466500000000, 0.0000328900000000, -0.0028595000000000 ] - [ 0.0001466500000000, 0.0000328900000000, -0.0028595000000000 ] - [ 0.0000052900000000, 0.0000030500000000, -0.0002637300000000 ] - [ -0.0000052900000000, 0.0000030500000000, -0.0002637300000000 ] - [ 0.0000048500000000, 0.0000028000000000, -0.0002906000000000 ] - [ 0.0000000000000000, 0.0000269200000000, -0.0002640000000000 ] - [ -0.0000048500000000, 0.0000028000000000, -0.0002906000000000 ] - [ 0.0000000000000000, -0.0000061100000000, -0.0002637300000000 ] - [ -0.0000448400000000, -0.0001434400000000, -0.0028595000000000 ] - [ 0.0000233100000000, -0.0000134600000000, -0.0002640000000000 ] - [ -0.0000233100000000, -0.0000134600000000, -0.0002640000000000 ] - [ 0.0000448400000000, -0.0001434400000000, -0.0028595000000000 ] - [ -0.0057001700000000, 0.0032909900000000, -0.0100229300000000 ] - [ -0.0008414800000000, -0.0001322200000000, 0.0002023400000000 ] - [ 0.0008414800000000, -0.0001322200000000, 0.0002023400000000 ] - [ 0.0057001700000000, 0.0032909900000000, -0.0100229300000000 ] - [ 0.0000000000000000, -0.0065819900000000, -0.0100229300000000 ] - [ -0.0010646600000000, -0.0006146800000000, 0.0000379100000000 ] - [ 0.0000000000000000, -0.0001043500000000, 0.0001140900000000 ] - [ 0.0010646600000000, -0.0006146800000000, 0.0000379100000000 ] - [ 0.0005352500000000, -0.0006626400000000, 0.0002023400000000 ] - [ -0.0005352500000000, -0.0006626400000000, 0.0002023400000000 ] - [ -0.0000903700000000, 0.0000521800000000, 0.0001140900000000 ] - [ 0.0000903700000000, 0.0000521800000000, 0.0001140900000000 ] - [ -0.0003062400000000, 0.0007948600000000, 0.0002023400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001116500000000 ] - [ 0.0003062400000000, 0.0007948600000000, 0.0002023400000000 ] - [ 0.0000000000000000, 0.0012293600000000, 0.0000379100000000 ] - [ 0.0080171300000000, -0.0046286900000000, -0.0101407400000000 ] - [ 0.0008988100000000, 0.0001680800000000, 0.0002088500000000 ] - [ -0.0008988100000000, 0.0001680800000000, 0.0002088500000000 ] - [ -0.0080171300000000, -0.0046286900000000, -0.0101407400000000 ] - [ 0.0000000000000000, 0.0092573800000000, -0.0101407400000000 ] - [ 0.0012009100000000, 0.0006933500000000, 0.0000465700000000 ] - [ 0.0000000000000000, 0.0001110300000000, 0.0001175100000000 ] - [ -0.0012009100000000, 0.0006933500000000, 0.0000465700000000 ] - [ -0.0005949600000000, 0.0006943500000000, 0.0002088500000000 ] - [ 0.0005949600000000, 0.0006943500000000, 0.0002088500000000 ] - [ 0.0000961600000000, -0.0000555200000000, 0.0001175100000000 ] - [ -0.0000961600000000, -0.0000555200000000, 0.0001175100000000 ] - [ 0.0003038400000000, -0.0008624300000000, 0.0002088500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001136400000000 ] - [ -0.0003038400000000, -0.0008624300000000, 0.0002088500000000 ] - [ 0.0000000000000000, -0.0013867000000000, 0.0000465700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0719265700000000 ] - [ 0.0038379300000000, 0.0016887300000000, -0.0017386400000000 ] - [ 0.0000000000000000, 0.0003493500000000, -0.0005968000000000 ] - [ -0.0038379300000000, 0.0016887300000000, -0.0017386400000000 ] - [ -0.0033814500000000, 0.0024793800000000, -0.0017386400000000 ] - [ 0.0033814500000000, 0.0024793800000000, -0.0017386400000000 ] - [ 0.0003458600000000, 0.0001996800000000, -0.0005587400000000 ] - [ -0.0003458600000000, 0.0001996800000000, -0.0005587400000000 ] - [ -0.0003025500000000, -0.0001746800000000, -0.0005968000000000 ] - [ 0.0000000000000000, 0.0004121200000000, -0.0005476800000000 ] - [ 0.0003025500000000, -0.0001746800000000, -0.0005968000000000 ] - [ 0.0000000000000000, -0.0003993600000000, -0.0005587400000000 ] - [ 0.0004564800000000, -0.0041681100000000, -0.0017386400000000 ] - [ 0.0003569000000000, -0.0002060600000000, -0.0005476800000000 ] - [ -0.0003569000000000, -0.0002060600000000, -0.0005476800000000 ] - [ -0.0004564800000000, -0.0041681100000000, -0.0017386400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0087351600000000 ] - [ -0.0037598800000000, -0.0027103600000000, 0.0012405500000000 ] - [ 0.0000000000000000, -0.0003537900000000, 0.0004477600000000 ] - [ 0.0037598800000000, -0.0027103600000000, 0.0012405500000000 ] - [ 0.0042271800000000, -0.0019009700000000, 0.0012405500000000 ] - [ -0.0042271800000000, -0.0019009700000000, 0.0012405500000000 ] - [ -0.0003921700000000, -0.0002264200000000, 0.0003801800000000 ] - [ 0.0003921700000000, -0.0002264200000000, 0.0003801800000000 ] - [ 0.0003064000000000, 0.0001769000000000, 0.0004477600000000 ] - [ 0.0000000000000000, -0.0005090400000000, 0.0003387900000000 ] - [ -0.0003064000000000, 0.0001769000000000, 0.0004477600000000 ] - [ 0.0000000000000000, 0.0004528400000000, 0.0003801800000000 ] - [ 0.0004673000000000, 0.0046113300000000, 0.0012405500000000 ] - [ -0.0004408400000000, 0.0002545200000000, 0.0003387900000000 ] - [ 0.0004408400000000, 0.0002545200000000, 0.0003387900000000 ] - [ -0.0004673000000000, 0.0046113300000000, 0.0012405500000000 ] - [ 0.0177781600000000, -0.0102642300000000, -0.0218622400000000 ] - [ -0.0000968700000000, -0.0002669500000000, -0.0007824100000000 ] - [ 0.0000968700000000, -0.0002669500000000, -0.0007824100000000 ] - [ -0.0177781600000000, -0.0102642300000000, -0.0218622400000000 ] - [ 0.0000000000000000, 0.0205284600000000, -0.0218622400000000 ] - [ -0.0002416100000000, -0.0001394900000000, -0.0011815800000000 ] - [ 0.0000000000000000, 0.0000165400000000, -0.0005065000000000 ] - [ 0.0002416100000000, -0.0001394900000000, -0.0011815800000000 ] - [ 0.0002796200000000, 0.0000495800000000, -0.0007824100000000 ] - [ -0.0002796200000000, 0.0000495800000000, -0.0007824100000000 ] - [ 0.0000143200000000, -0.0000082700000000, -0.0005065000000000 ] - [ -0.0000143200000000, -0.0000082700000000, -0.0005065000000000 ] - [ 0.0001827500000000, 0.0002173700000000, -0.0007824100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004708200000000 ] - [ -0.0001827500000000, 0.0002173700000000, -0.0007824100000000 ] - [ 0.0000000000000000, 0.0002789900000000, -0.0011815800000000 ] - [ -0.0007471900000000, 0.0004313900000000, 0.0060990300000000 ] - [ 0.0001592000000000, 0.0001126000000000, 0.0005654900000000 ] - [ -0.0001592000000000, 0.0001126000000000, 0.0005654900000000 ] - [ 0.0007471900000000, 0.0004313900000000, 0.0060990300000000 ] - [ 0.0000000000000000, -0.0008627800000000, 0.0060990300000000 ] - [ 0.0001838500000000, 0.0001061400000000, 0.0006351500000000 ] - [ 0.0000000000000000, 0.0000028800000000, 0.0002252600000000 ] - [ -0.0001838500000000, 0.0001061400000000, 0.0006351500000000 ] - [ -0.0001771100000000, 0.0000815800000000, 0.0005654900000000 ] - [ 0.0001771100000000, 0.0000815800000000, 0.0005654900000000 ] - [ 0.0000024900000000, -0.0000014400000000, 0.0002252600000000 ] - [ -0.0000024900000000, -0.0000014400000000, 0.0002252600000000 ] - [ -0.0000179100000000, -0.0001941700000000, 0.0005654900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002037700000000 ] - [ 0.0000179100000000, -0.0001941700000000, 0.0005654900000000 ] - [ 0.0000000000000000, -0.0002122900000000, 0.0006351500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0165341300000000, 0.0000177800000000, 0.0003359900000000 ] - [ -0.0023875800000000, -0.0007281800000000, 0.0039818400000000 ] - [ -0.0019646200000000, 0.0000014500000000, 0.0001165800000000 ] - [ -0.0023711900000000, 0.0007288600000000, -0.0037239800000000 ] - [ 0.0008317300000000, 0.0012778000000000, -0.0003466200000000 ] - [ 0.0008524600000000, -0.0012774900000000, 0.0005767200000000 ] - [ -0.0008261900000000, -0.0007224100000000, 0.0004775900000000 ] - [ -0.0008280900000000, 0.0007124100000000, -0.0002367900000000 ] - [ -0.0001040000000000, 0.0010727000000000, 0.0004204900000000 ] - [ -0.0001948400000000, -0.0000013700000000, 0.0001167800000000 ] - [ -0.0000966100000000, -0.0010775800000000, -0.0001873400000000 ] - [ 0.0004143500000000, -0.0000043100000000, 0.0001186500000000 ] - [ 0.0009723000000000, 0.0025151400000000, 0.0035121700000000 ] - [ -0.0011343800000000, 0.0005426900000000, 0.0004629200000000 ] - [ -0.0011321300000000, -0.0005429500000000, -0.0002296500000000 ] - [ 0.0009641300000000, -0.0025173500000000, -0.0032696400000000 ] - [ 0.0047991900000000, -0.0000062200000000, 0.0001214200000000 ] - [ -0.0016370100000000, -0.0012397700000000, -0.0036413100000000 ] - [ -0.0016537800000000, -0.0000011400000000, 0.0001183500000000 ] - [ -0.0016405900000000, 0.0012441300000000, 0.0038785500000000 ] - [ 0.0009596500000000, 0.0004585100000000, -0.0003451500000000 ] - [ 0.0009702000000000, -0.0004598300000000, 0.0005834500000000 ] - [ -0.0006933200000000, -0.0006553100000000, -0.0003268500000000 ] - [ -0.0006962800000000, 0.0006479200000000, 0.0005550800000000 ] - [ -0.0000693400000000, 0.0009136600000000, -0.0001869700000000 ] - [ -0.0002551100000000, -0.0000032500000000, 0.0001172200000000 ] - [ -0.0000690400000000, -0.0009190800000000, 0.0004242800000000 ] - [ 0.0004344600000000, -0.0000051300000000, 0.0001180600000000 ] - [ 0.0011359800000000, 0.0026428000000000, -0.0041075500000000 ] - [ -0.0009888200000000, 0.0004206300000000, -0.0002716100000000 ] - [ -0.0009896600000000, -0.0004241600000000, 0.0005088200000000 ] - [ 0.0011389500000000, -0.0026478600000000, 0.0043415100000000 ] - [ 0.0589235800000000, -0.0255578700000000, 0.0184403300000000 ] - [ -0.0049180400000000, 0.0001468300000000, 0.0000100800000000 ] - [ -0.0049368800000000, -0.0001272900000000, 0.0002169700000000 ] - [ 0.0562292800000000, 0.0236666800000000, -0.0168820700000000 ] - [ 0.0149574600000000, -0.0002229400000000, 0.0000537500000000 ] - [ -0.0023929400000000, -0.0041893000000000, -0.0001287300000000 ] - [ -0.0017858900000000, 0.0000046000000000, 0.0001174900000000 ] - [ -0.0023813900000000, 0.0041730400000000, 0.0003627100000000 ] - [ 0.0005549200000000, 0.0002295400000000, 0.0003977000000000 ] - [ 0.0005666400000000, -0.0002225000000000, -0.0001599600000000 ] - [ -0.0000276600000000, -0.0010166400000000, 0.0001299800000000 ] - [ -0.0000298300000000, 0.0010124300000000, 0.0001031000000000 ] - [ -0.0021016800000000, 0.0045606500000000, 0.0002945300000000 ] - [ -0.0016755600000000, 0.0000047300000000, 0.0001180700000000 ] - [ -0.0021098600000000, -0.0045818600000000, -0.0000599300000000 ] - [ 0.0048536500000000, 0.0000084900000000, 0.0001183500000000 ] - [ 0.0016107100000000, -0.0008515900000000, -0.0006315700000000 ] - [ -0.0010259300000000, 0.0003101500000000, 0.0002835100000000 ] - [ -0.0010262500000000, -0.0003028200000000, -0.0000423900000000 ] - [ 0.0015990100000000, 0.0008507100000000, 0.0008626400000000 ] - [ 0.0001296700000000, 0.0000087200000000, 0.0001087200000000 ] - [ 0.0001439300000000, -0.0008535200000000, 0.0003083800000000 ] - [ -0.0006271900000000, 0.0000015700000000, 0.0001202000000000 ] - [ 0.0001393600000000, 0.0008558600000000, -0.0000651200000000 ] - [ -0.0001023500000000, 0.0004493000000000, -0.0000615300000000 ] - [ -0.0001006000000000, -0.0004413300000000, 0.0002954800000000 ] - [ 0.0000880000000000, -0.0004099700000000, 0.0001228700000000 ] - [ 0.0000873700000000, 0.0004156900000000, 0.0001156300000000 ] - [ -0.0004428500000000, 0.0004266300000000, 0.0001012400000000 ] - [ -0.0007588200000000, 0.0000026800000000, 0.0001178400000000 ] - [ -0.0004428000000000, -0.0004228200000000, 0.0001345800000000 ] - [ 0.0016210500000000, 0.0000014700000000, 0.0001195200000000 ] - [ -0.1826012600000000, 0.0022003300000000, -0.0015918400000000 ] - [ 0.0222786900000000, 0.0037224700000000, -0.0026063400000000 ] - [ 0.0031313700000000, -0.0000014900000000, -0.0001170700000000 ] - [ 0.0219979400000000, -0.0037649200000000, 0.0023969700000000 ] - [ -0.0009356100000000, -0.0095646200000000, -0.0017597900000000 ] - [ -0.0009786600000000, 0.0096075200000000, 0.0015092700000000 ] - [ 0.0024492200000000, 0.0010165400000000, -0.0008006900000000 ] - [ 0.0024345900000000, -0.0010073300000000, 0.0005567800000000 ] - [ -0.0007998300000000, -0.0022682100000000, -0.0007347600000000 ] - [ 0.0006895000000000, -0.0000031000000000, -0.0001170600000000 ] - [ -0.0008077500000000, 0.0022692000000000, 0.0005033100000000 ] - [ 0.0006892200000000, -0.0000021400000000, -0.0001191700000000 ] - [ -0.0009462800000000, -0.0170879200000000, -0.0042478000000000 ] - [ 0.0024373000000000, -0.0010121200000000, -0.0006678800000000 ] - [ 0.0024463800000000, 0.0010112700000000, 0.0004373300000000 ] - [ -0.0009665900000000, 0.0170593900000000, 0.0040241600000000 ] - [ -0.0000284500000000, 0.0000011300000000, -0.0001138400000000 ] - [ -0.0005978500000000, -0.0003325900000000, 0.0011261000000000 ] - [ 0.0013253900000000, 0.0000001600000000, -0.0001187100000000 ] - [ -0.0005924800000000, 0.0003323800000000, -0.0013652600000000 ] - [ -0.0005138400000000, -0.0002892600000000, -0.0000232400000000 ] - [ -0.0005212100000000, 0.0002859000000000, -0.0002128100000000 ] - [ 0.0005802500000000, 0.0003808500000000, 0.0001088300000000 ] - [ 0.0005827100000000, -0.0003817600000000, -0.0003424000000000 ] - [ 0.0000790300000000, -0.0007204800000000, 0.0000996300000000 ] - [ -0.0000786800000000, -0.0000015900000000, -0.0001180800000000 ] - [ 0.0000771200000000, 0.0007191600000000, -0.0003359600000000 ] - [ -0.0000785300000000, -0.0000001800000000, -0.0001175900000000 ] - [ -0.0005175600000000, 0.0003783300000000, 0.0012231200000000 ] - [ 0.0005811100000000, -0.0003835100000000, 0.0001600300000000 ] - [ 0.0005816400000000, 0.0003790500000000, -0.0003974900000000 ] - [ -0.0005171400000000, -0.0003760900000000, -0.0014575300000000 ] - [ -0.0011629800000000, -0.0004039400000000, -0.0107295100000000 ] - [ 0.0024113900000000, -0.0007714500000000, -0.0005136900000000 ] - [ 0.0023968000000000, 0.0007582400000000, 0.0002735900000000 ] - [ -0.0011201800000000, 0.0003798500000000, 0.0104409200000000 ] - [ -0.0018204400000000, -0.0000242700000000, -0.0000939500000000 ] - [ 0.0001837300000000, 0.0021692100000000, -0.0011609500000000 ] - [ 0.0010059300000000, 0.0000007800000000, -0.0001190000000000 ] - [ 0.0001917700000000, -0.0021485900000000, 0.0009137600000000 ] - [ 0.0003088000000000, -0.0010232800000000, -0.0001329500000000 ] - [ 0.0003101400000000, 0.0010218800000000, -0.0001031500000000 ] - [ -0.0003363600000000, 0.0007764500000000, -0.0002137600000000 ] - [ -0.0003331100000000, -0.0007717000000000, -0.0000243900000000 ] - [ 0.0011341000000000, -0.0009209400000000, -0.0005261200000000 ] - [ 0.0013624500000000, -0.0000004800000000, -0.0001186700000000 ] - [ 0.0011331300000000, 0.0009196200000000, 0.0002908100000000 ] - [ -0.0035517200000000, 0.0000037400000000, -0.0001182300000000 ] - [ -0.0011343200000000, -0.0004023000000000, 0.0174585500000000 ] - [ 0.0023999200000000, -0.0001874400000000, 0.0010320800000000 ] - [ 0.0024076800000000, 0.0001854400000000, -0.0012728900000000 ] - [ -0.0011480500000000, 0.0003816200000000, -0.0176730600000000 ] - [ -0.0018203300000000, -0.0000127400000000, -0.0001442200000000 ] - [ 0.0001855600000000, 0.0021593700000000, 0.0019773000000000 ] - [ 0.0010058800000000, -0.0000001300000000, -0.0001162600000000 ] - [ 0.0001900200000000, -0.0021580500000000, -0.0021902200000000 ] - [ 0.0003109000000000, -0.0004455700000000, 0.0002322800000000 ] - [ 0.0003082300000000, 0.0004435800000000, -0.0004708000000000 ] - [ -0.0003357400000000, 0.0007763100000000, 0.0000536300000000 ] - [ -0.0003339200000000, -0.0007717200000000, -0.0002874100000000 ] - [ 0.0011328200000000, -0.0014953200000000, 0.0013814800000000 ] - [ 0.0013628300000000, 0.0000000100000000, -0.0001183800000000 ] - [ 0.0011336800000000, 0.0015011000000000, -0.0016265600000000 ] - [ -0.0035513800000000, 0.0000018900000000, -0.0001158100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0719485300000000 ] - [ 0.0044806700000000, -0.0008675200000000, 0.0017487500000000 ] - [ 0.0000000000000000, -0.0001300200000000, 0.0005996100000000 ] - [ -0.0044806700000000, -0.0008675200000000, 0.0017487500000000 ] - [ -0.0014890400000000, 0.0043141400000000, 0.0017487500000000 ] - [ 0.0014890400000000, 0.0043141400000000, 0.0017487500000000 ] - [ 0.0004282600000000, 0.0002472500000000, 0.0005488900000000 ] - [ -0.0004282600000000, 0.0002472500000000, 0.0005488900000000 ] - [ 0.0001126000000000, 0.0000650100000000, 0.0005996100000000 ] - [ 0.0000000000000000, 0.0005194600000000, 0.0005601800000000 ] - [ -0.0001126000000000, 0.0000650100000000, 0.0005996100000000 ] - [ 0.0000000000000000, -0.0004945100000000, 0.0005488900000000 ] - [ 0.0029916300000000, -0.0034466200000000, 0.0017487500000000 ] - [ 0.0004498700000000, -0.0002597300000000, 0.0005601800000000 ] - [ -0.0004498700000000, -0.0002597300000000, 0.0005601800000000 ] - [ -0.0029916300000000, -0.0034466200000000, 0.0017487500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0087531300000000 ] - [ -0.0008849600000000, 0.0002540300000000, -0.0012404400000000 ] - [ 0.0000000000000000, -0.0000152000000000, -0.0004488900000000 ] - [ 0.0008849600000000, 0.0002540300000000, -0.0012404400000000 ] - [ 0.0002224900000000, -0.0008934100000000, -0.0012404400000000 ] - [ -0.0002224900000000, -0.0008934100000000, -0.0012404400000000 ] - [ -0.0001410300000000, -0.0000814200000000, -0.0003404900000000 ] - [ 0.0001410300000000, -0.0000814200000000, -0.0003404900000000 ] - [ 0.0000131600000000, 0.0000076000000000, -0.0004488900000000 ] - [ 0.0000000000000000, -0.0001513800000000, -0.0003761400000000 ] - [ -0.0000131600000000, 0.0000076000000000, -0.0004488900000000 ] - [ 0.0000000000000000, 0.0001628400000000, -0.0003404900000000 ] - [ -0.0006624800000000, 0.0006393900000000, -0.0012404400000000 ] - [ -0.0001311000000000, 0.0000756900000000, -0.0003761400000000 ] - [ 0.0001311000000000, 0.0000756900000000, -0.0003761400000000 ] - [ 0.0006624800000000, 0.0006393900000000, -0.0012404400000000 ] - [ 0.0174703800000000, -0.0100865300000000, 0.0219099600000000 ] - [ -0.0019566100000000, -0.0002926500000000, 0.0007720300000000 ] - [ 0.0019566100000000, -0.0002926500000000, 0.0007720300000000 ] - [ -0.0174703800000000, -0.0100865300000000, 0.0219099600000000 ] - [ 0.0000000000000000, 0.0201730500000000, 0.0219099600000000 ] - [ -0.0020233100000000, -0.0011681600000000, 0.0011770300000000 ] - [ 0.0000000000000000, -0.0002188600000000, 0.0005041200000000 ] - [ 0.0020233100000000, -0.0011681600000000, 0.0011770300000000 ] - [ 0.0012317400000000, -0.0015481500000000, 0.0007720300000000 ] - [ -0.0012317400000000, -0.0015481500000000, 0.0007720300000000 ] - [ -0.0001895400000000, 0.0001094300000000, 0.0005041200000000 ] - [ 0.0001895400000000, 0.0001094300000000, 0.0005041200000000 ] - [ -0.0007248600000000, 0.0018408000000000, 0.0007720300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004683200000000 ] - [ 0.0007248600000000, 0.0018408000000000, 0.0007720300000000 ] - [ 0.0000000000000000, 0.0023363200000000, 0.0011770300000000 ] - [ 0.0023027100000000, -0.0013294700000000, -0.0061241700000000 ] - [ 0.0004387200000000, -0.0000483500000000, -0.0005639700000000 ] - [ -0.0004387200000000, -0.0000483500000000, -0.0005639700000000 ] - [ -0.0023027100000000, -0.0013294700000000, -0.0061241700000000 ] - [ 0.0000000000000000, 0.0026589400000000, -0.0061241700000000 ] - [ 0.0005859800000000, 0.0003383200000000, -0.0006341400000000 ] - [ 0.0000000000000000, 0.0000789000000000, -0.0002234100000000 ] - [ -0.0005859800000000, 0.0003383200000000, -0.0006341400000000 ] - [ -0.0001774900000000, 0.0004041200000000, -0.0005639700000000 ] - [ 0.0001774900000000, 0.0004041200000000, -0.0005639700000000 ] - [ 0.0000683300000000, -0.0000394500000000, -0.0002234100000000 ] - [ -0.0000683300000000, -0.0000394500000000, -0.0002234100000000 ] - [ 0.0002612300000000, -0.0003557700000000, -0.0005639700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002026100000000 ] - [ -0.0002612300000000, -0.0003557700000000, -0.0005639700000000 ] - [ 0.0000000000000000, -0.0006766400000000, -0.0006341400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1716377700000000 ] - [ 0.0024698500000000, 0.0033325100000000, -0.0060008800000000 ] - [ 0.0000000000000000, 0.0007133400000000, -0.0018075200000000 ] - [ -0.0024698500000000, 0.0033325100000000, -0.0060008800000000 ] - [ -0.0041209600000000, 0.0004727000000000, -0.0060008800000000 ] - [ 0.0041209600000000, 0.0004727000000000, -0.0060008800000000 ] - [ 0.0005497000000000, 0.0003173700000000, -0.0013855600000000 ] - [ -0.0005497000000000, 0.0003173700000000, -0.0013855600000000 ] - [ -0.0006177700000000, -0.0003566700000000, -0.0018075200000000 ] - [ 0.0000000000000000, 0.0007811900000000, -0.0013861300000000 ] - [ 0.0006177700000000, -0.0003566700000000, -0.0018075200000000 ] - [ 0.0000000000000000, -0.0006347400000000, -0.0013855600000000 ] - [ -0.0016511100000000, -0.0038052100000000, -0.0060008800000000 ] - [ 0.0006765300000000, -0.0003905900000000, -0.0013861300000000 ] - [ -0.0006765300000000, -0.0003905900000000, -0.0013861300000000 ] - [ 0.0016511100000000, -0.0038052100000000, -0.0060008800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097910900000000 ] - [ -0.0012430100000000, -0.0008286900000000, 0.0016189300000000 ] - [ 0.0000000000000000, -0.0002508600000000, 0.0006789400000000 ] - [ 0.0012430100000000, -0.0008286900000000, 0.0016189300000000 ] - [ 0.0013391700000000, -0.0006621300000000, 0.0016189300000000 ] - [ -0.0013391700000000, -0.0006621300000000, 0.0016189300000000 ] - [ -0.0002776700000000, -0.0001603100000000, 0.0005590500000000 ] - [ 0.0002776700000000, -0.0001603100000000, 0.0005590500000000 ] - [ 0.0002172500000000, 0.0001254300000000, 0.0006789400000000 ] - [ 0.0000000000000000, -0.0002591500000000, 0.0005581000000000 ] - [ -0.0002172500000000, 0.0001254300000000, 0.0006789400000000 ] - [ 0.0000000000000000, 0.0003206200000000, 0.0005590500000000 ] - [ 0.0000961700000000, 0.0014908200000000, 0.0016189300000000 ] - [ -0.0002244300000000, 0.0001295800000000, 0.0005581000000000 ] - [ 0.0002244300000000, 0.0001295800000000, 0.0005581000000000 ] - [ -0.0000961700000000, 0.0014908200000000, 0.0016189300000000 ] - [ -0.0175285500000000, 0.0101201200000000, 0.0109070800000000 ] - [ -0.0011482200000000, 0.0010674600000000, 0.0004896500000000 ] - [ 0.0011482200000000, 0.0010674600000000, 0.0004896500000000 ] - [ 0.0175285500000000, 0.0101201200000000, 0.0109070800000000 ] - [ 0.0000000000000000, -0.0202402300000000, 0.0109070800000000 ] - [ -0.0020798600000000, -0.0012008100000000, 0.0008077300000000 ] - [ 0.0000000000000000, -0.0001966800000000, 0.0001072100000000 ] - [ 0.0020798600000000, -0.0012008100000000, 0.0008077300000000 ] - [ -0.0003503400000000, -0.0015281100000000, 0.0004896500000000 ] - [ 0.0003503400000000, -0.0015281100000000, 0.0004896500000000 ] - [ -0.0001703300000000, 0.0000983400000000, 0.0001072100000000 ] - [ 0.0001703300000000, 0.0000983400000000, 0.0001072100000000 ] - [ -0.0014985500000000, 0.0004606600000000, 0.0004896500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000930900000000 ] - [ 0.0014985500000000, 0.0004606600000000, 0.0004896500000000 ] - [ 0.0000000000000000, 0.0024016200000000, 0.0008077300000000 ] - [ 0.0106710700000000, -0.0061609500000000, 0.0110160700000000 ] - [ 0.0003924600000000, -0.0002465900000000, 0.0004856100000000 ] - [ -0.0003924600000000, -0.0002465900000000, 0.0004856100000000 ] - [ -0.0106710700000000, -0.0061609500000000, 0.0110160700000000 ] - [ 0.0000000000000000, 0.0123218900000000, 0.0110160700000000 ] - [ 0.0010405100000000, 0.0006007400000000, 0.0008020700000000 ] - [ 0.0000000000000000, 0.0001102900000000, 0.0001043100000000 ] - [ -0.0010405100000000, 0.0006007400000000, 0.0008020700000000 ] - [ 0.0000173200000000, 0.0004631800000000, 0.0004856100000000 ] - [ -0.0000173200000000, 0.0004631800000000, 0.0004856100000000 ] - [ 0.0000955100000000, -0.0000551500000000, 0.0001043100000000 ] - [ -0.0000955100000000, -0.0000551500000000, 0.0001043100000000 ] - [ 0.0004097800000000, -0.0002165900000000, 0.0004856100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000926500000000 ] - [ -0.0004097800000000, -0.0002165900000000, 0.0004856100000000 ] - [ 0.0000000000000000, -0.0012014800000000, 0.0008020700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0770479600000000 ] - [ -0.0045043500000000, 0.0008691700000000, -0.0015180300000000 ] - [ 0.0000000000000000, 0.0001306100000000, -0.0003662300000000 ] - [ 0.0045043500000000, 0.0008691700000000, -0.0015180300000000 ] - [ 0.0014994500000000, -0.0043354700000000, -0.0015180300000000 ] - [ -0.0014994500000000, -0.0043354700000000, -0.0015180300000000 ] - [ -0.0004306600000000, -0.0002486400000000, -0.0003166500000000 ] - [ 0.0004306600000000, -0.0002486400000000, -0.0003166500000000 ] - [ -0.0001131100000000, -0.0000653100000000, -0.0003662300000000 ] - [ 0.0000000000000000, -0.0005201800000000, -0.0003282500000000 ] - [ 0.0001131100000000, -0.0000653100000000, -0.0003662300000000 ] - [ 0.0000000000000000, 0.0004972900000000, -0.0003166500000000 ] - [ -0.0030049000000000, 0.0034663000000000, -0.0015180300000000 ] - [ -0.0004504900000000, 0.0002600900000000, -0.0003282500000000 ] - [ 0.0004504900000000, 0.0002600900000000, -0.0003282500000000 ] - [ 0.0030049000000000, 0.0034663000000000, -0.0015180300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0089118300000000 ] - [ 0.0008746900000000, -0.0002443500000000, 0.0014870800000000 ] - [ 0.0000000000000000, 0.0000182200000000, 0.0006872300000000 ] - [ -0.0008746900000000, -0.0002443500000000, 0.0014870800000000 ] - [ -0.0002257300000000, 0.0008796800000000, 0.0014870800000000 ] - [ 0.0002257300000000, 0.0008796800000000, 0.0014870800000000 ] - [ 0.0001391700000000, 0.0000803500000000, 0.0005788000000000 ] - [ -0.0001391700000000, 0.0000803500000000, 0.0005788000000000 ] - [ -0.0000157800000000, -0.0000091100000000, 0.0006872300000000 ] - [ 0.0000000000000000, 0.0001491200000000, 0.0006196300000000 ] - [ 0.0000157800000000, -0.0000091100000000, 0.0006872300000000 ] - [ 0.0000000000000000, -0.0001607000000000, 0.0005788000000000 ] - [ 0.0006489600000000, -0.0006353300000000, 0.0014870800000000 ] - [ 0.0001291400000000, -0.0000745600000000, 0.0006196300000000 ] - [ -0.0001291400000000, -0.0000745600000000, 0.0006196300000000 ] - [ -0.0006489600000000, -0.0006353300000000, 0.0014870800000000 ] - [ -0.0172421600000000, 0.0099547700000000, -0.0218450800000000 ] - [ 0.0019762200000000, 0.0002925100000000, -0.0005414800000000 ] - [ -0.0019762200000000, 0.0002925100000000, -0.0005414800000000 ] - [ 0.0172421600000000, 0.0099547700000000, -0.0218450800000000 ] - [ 0.0000000000000000, -0.0199095300000000, -0.0218450800000000 ] - [ 0.0020380100000000, 0.0011766400000000, -0.0009392900000000 ] - [ 0.0000000000000000, 0.0002181000000000, -0.0002695700000000 ] - [ -0.0020380100000000, 0.0011766400000000, -0.0009392900000000 ] - [ -0.0012414300000000, 0.0015652000000000, -0.0005414800000000 ] - [ 0.0012414300000000, 0.0015652000000000, -0.0005414800000000 ] - [ 0.0001888800000000, -0.0001090500000000, -0.0002695700000000 ] - [ -0.0001888800000000, -0.0001090500000000, -0.0002695700000000 ] - [ 0.0007347800000000, -0.0018577100000000, -0.0005414800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002366800000000 ] - [ -0.0007347800000000, -0.0018577100000000, -0.0005414800000000 ] - [ 0.0000000000000000, -0.0023532900000000, -0.0009392900000000 ] - [ -0.0022954100000000, 0.0013252600000000, 0.0063234300000000 ] - [ -0.0004413300000000, 0.0000466600000000, 0.0008034500000000 ] - [ 0.0004413300000000, 0.0000466600000000, 0.0008034500000000 ] - [ 0.0022954100000000, 0.0013252600000000, 0.0063234300000000 ] - [ 0.0000000000000000, -0.0026505100000000, 0.0063234300000000 ] - [ -0.0005866500000000, -0.0003387000000000, 0.0008734600000000 ] - [ 0.0000000000000000, -0.0000764800000000, 0.0004609600000000 ] - [ 0.0005866500000000, -0.0003387000000000, 0.0008734600000000 ] - [ 0.0001802600000000, -0.0004055300000000, 0.0008034500000000 ] - [ -0.0001802600000000, -0.0004055300000000, 0.0008034500000000 ] - [ -0.0000662400000000, 0.0000382400000000, 0.0004609600000000 ] - [ 0.0000662400000000, 0.0000382400000000, 0.0004609600000000 ] - [ -0.0002610700000000, 0.0003588700000000, 0.0008034500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004396000000000 ] - [ 0.0002610700000000, 0.0003588700000000, 0.0008034500000000 ] - [ 0.0000000000000000, 0.0006774100000000, 0.0008734600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1772886500000000 ] - [ -0.0025340200000000, -0.0033332500000000, 0.0057993600000000 ] - [ 0.0000000000000000, -0.0007177800000000, 0.0015818600000000 ] - [ 0.0025340200000000, -0.0033332500000000, 0.0057993600000000 ] - [ 0.0041536900000000, -0.0005279000000000, 0.0057993600000000 ] - [ -0.0041536900000000, -0.0005279000000000, 0.0057993600000000 ] - [ -0.0005546900000000, -0.0003202500000000, 0.0011595900000000 ] - [ 0.0005546900000000, -0.0003202500000000, 0.0011595900000000 ] - [ 0.0006216100000000, 0.0003588900000000, 0.0015818600000000 ] - [ 0.0000000000000000, -0.0007867800000000, 0.0011594700000000 ] - [ -0.0006216100000000, 0.0003588900000000, 0.0015818600000000 ] - [ 0.0000000000000000, 0.0006405000000000, 0.0011595900000000 ] - [ 0.0016196700000000, 0.0038611500000000, 0.0057993600000000 ] - [ -0.0006813700000000, 0.0003933900000000, 0.0011594700000000 ] - [ 0.0006813700000000, 0.0003933900000000, 0.0011594700000000 ] - [ -0.0016196700000000, 0.0038611500000000, 0.0057993600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0099155400000000 ] - [ 0.0012476300000000, 0.0008280300000000, -0.0018548400000000 ] - [ 0.0000000000000000, 0.0002522400000000, -0.0009133600000000 ] - [ -0.0012476300000000, 0.0008280300000000, -0.0018548400000000 ] - [ -0.0013409100000000, 0.0006664700000000, -0.0018548400000000 ] - [ 0.0013409100000000, 0.0006664700000000, -0.0018548400000000 ] - [ 0.0002795300000000, 0.0001613900000000, -0.0007948700000000 ] - [ -0.0002795300000000, 0.0001613900000000, -0.0007948700000000 ] - [ -0.0002184500000000, -0.0001261200000000, -0.0009133600000000 ] - [ 0.0000000000000000, 0.0002611700000000, -0.0007953800000000 ] - [ 0.0002184500000000, -0.0001261200000000, -0.0009133600000000 ] - [ 0.0000000000000000, -0.0003227800000000, -0.0007948700000000 ] - [ -0.0000932800000000, -0.0014945000000000, -0.0018548400000000 ] - [ 0.0002261800000000, -0.0001305800000000, -0.0007953800000000 ] - [ -0.0002261800000000, -0.0001305800000000, -0.0007953800000000 ] - [ 0.0000932800000000, -0.0014945000000000, -0.0018548400000000 ] - [ 0.0176020400000000, -0.0101625400000000, -0.0112828600000000 ] - [ 0.0011561800000000, -0.0010749700000000, -0.0007273600000000 ] - [ -0.0011561800000000, -0.0010749700000000, -0.0007273600000000 ] - [ -0.0176020400000000, -0.0101625400000000, -0.0112828600000000 ] - [ 0.0000000000000000, 0.0203250800000000, -0.0112828600000000 ] - [ 0.0020874600000000, 0.0012051900000000, -0.0010462900000000 ] - [ 0.0000000000000000, 0.0001970500000000, -0.0003421100000000 ] - [ -0.0020874600000000, 0.0012051900000000, -0.0010462900000000 ] - [ 0.0003528600000000, 0.0015387700000000, -0.0007273600000000 ] - [ -0.0003528600000000, 0.0015387700000000, -0.0007273600000000 ] - [ 0.0001706500000000, -0.0000985200000000, -0.0003421100000000 ] - [ -0.0001706500000000, -0.0000985200000000, -0.0003421100000000 ] - [ 0.0015090400000000, -0.0004638000000000, -0.0007273600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003299100000000 ] - [ -0.0015090400000000, -0.0004638000000000, -0.0007273600000000 ] - [ 0.0000000000000000, -0.0024103900000000, -0.0010462900000000 ] - [ -0.0105004300000000, 0.0060624200000000, -0.0111726600000000 ] - [ -0.0003943600000000, 0.0002425300000000, -0.0007309600000000 ] - [ 0.0003943600000000, 0.0002425300000000, -0.0007309600000000 ] - [ 0.0105004300000000, 0.0060624200000000, -0.0111726600000000 ] - [ 0.0000000000000000, -0.0121248500000000, -0.0111726600000000 ] - [ -0.0010342100000000, -0.0005971000000000, -0.0010494800000000 ] - [ 0.0000000000000000, -0.0001090600000000, -0.0003431500000000 ] - [ 0.0010342100000000, -0.0005971000000000, -0.0010494800000000 ] - [ -0.0000128600000000, -0.0004627900000000, -0.0007309600000000 ] - [ 0.0000128600000000, -0.0004627900000000, -0.0007309600000000 ] - [ -0.0000944500000000, 0.0000545300000000, -0.0003431500000000 ] - [ 0.0000944500000000, 0.0000545300000000, -0.0003431500000000 ] - [ -0.0004072200000000, 0.0002202600000000, -0.0007309600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003309700000000 ] - [ 0.0004072200000000, 0.0002202600000000, -0.0007309600000000 ] - [ 0.0000000000000000, 0.0011942000000000, -0.0010494800000000 ]