diff --git a/cif files/Au.cif b/cif files/Au.cif new file mode 100644 index 0000000000000000000000000000000000000000..12951b8d494c35b76c9a3a06c84befa1eb9a8810 --- /dev/null +++ b/cif files/Au.cif @@ -0,0 +1,218 @@ +# generated using pymatgen +data_Au +_symmetry_space_group_name_H-M Fm-3m +_cell_length_a 4.17128853 +_cell_length_b 4.17128853 +_cell_length_c 4.17128853 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 225 +_chemical_formula_structural Au +_chemical_formula_sum Au4 +_cell_volume 72.57895221 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-y, x, z' + 4 'y, -x, -z' + 5 '-x, -y, z' + 6 'x, y, -z' + 7 'y, -x, z' + 8 '-y, x, -z' + 9 'x, -y, -z' + 10 '-x, y, z' + 11 '-y, -x, -z' + 12 'y, x, z' + 13 '-x, y, -z' + 14 'x, -y, z' + 15 'y, x, -z' + 16 '-y, -x, z' + 17 'z, x, y' + 18 '-z, -x, -y' + 19 'z, -y, x' + 20 '-z, y, -x' + 21 'z, -x, -y' + 22 '-z, x, y' + 23 'z, y, -x' + 24 '-z, -y, x' + 25 '-z, x, -y' + 26 'z, -x, y' + 27 '-z, -y, -x' + 28 'z, y, x' + 29 '-z, -x, y' + 30 'z, x, -y' + 31 '-z, y, x' + 32 'z, -y, -x' + 33 'y, z, x' + 34 '-y, -z, -x' + 35 'x, z, -y' + 36 '-x, -z, y' + 37 '-y, z, -x' + 38 'y, -z, x' + 39 '-x, z, y' + 40 'x, -z, -y' + 41 '-y, -z, x' + 42 'y, z, -x' + 43 '-x, -z, -y' + 44 'x, z, y' + 45 'y, -z, -x' + 46 '-y, z, x' + 47 'x, -z, y' + 48 '-x, z, -y' + 49 'x+1/2, y+1/2, z' + 50 '-x+1/2, -y+1/2, -z' + 51 '-y+1/2, x+1/2, z' + 52 'y+1/2, -x+1/2, -z' + 53 '-x+1/2, -y+1/2, z' + 54 'x+1/2, y+1/2, -z' + 55 'y+1/2, -x+1/2, z' + 56 '-y+1/2, x+1/2, -z' + 57 'x+1/2, -y+1/2, -z' + 58 '-x+1/2, y+1/2, z' + 59 '-y+1/2, -x+1/2, -z' + 60 'y+1/2, x+1/2, z' + 61 '-x+1/2, y+1/2, -z' + 62 'x+1/2, -y+1/2, z' + 63 'y+1/2, x+1/2, -z' + 64 '-y+1/2, -x+1/2, z' + 65 'z+1/2, x+1/2, y' + 66 '-z+1/2, -x+1/2, -y' + 67 'z+1/2, -y+1/2, x' + 68 '-z+1/2, y+1/2, -x' + 69 'z+1/2, -x+1/2, -y' + 70 '-z+1/2, x+1/2, y' + 71 'z+1/2, y+1/2, -x' + 72 '-z+1/2, -y+1/2, x' + 73 '-z+1/2, x+1/2, -y' + 74 'z+1/2, -x+1/2, y' + 75 '-z+1/2, -y+1/2, -x' + 76 'z+1/2, y+1/2, x' + 77 '-z+1/2, -x+1/2, y' + 78 'z+1/2, x+1/2, -y' + 79 '-z+1/2, y+1/2, x' + 80 'z+1/2, -y+1/2, -x' + 81 'y+1/2, z+1/2, x' + 82 '-y+1/2, -z+1/2, -x' + 83 'x+1/2, z+1/2, -y' + 84 '-x+1/2, -z+1/2, y' + 85 '-y+1/2, z+1/2, -x' + 86 'y+1/2, -z+1/2, x' + 87 '-x+1/2, z+1/2, y' + 88 'x+1/2, -z+1/2, -y' + 89 '-y+1/2, -z+1/2, x' + 90 'y+1/2, z+1/2, -x' + 91 '-x+1/2, -z+1/2, -y' + 92 'x+1/2, z+1/2, y' + 93 'y+1/2, -z+1/2, -x' + 94 '-y+1/2, z+1/2, x' + 95 'x+1/2, -z+1/2, y' + 96 '-x+1/2, z+1/2, -y' + 97 'x+1/2, y, z+1/2' + 98 '-x+1/2, -y, -z+1/2' + 99 '-y+1/2, x, z+1/2' + 100 'y+1/2, -x, -z+1/2' + 101 '-x+1/2, -y, z+1/2' + 102 'x+1/2, y, -z+1/2' + 103 'y+1/2, -x, z+1/2' + 104 '-y+1/2, x, -z+1/2' + 105 'x+1/2, -y, -z+1/2' + 106 '-x+1/2, y, z+1/2' + 107 '-y+1/2, -x, -z+1/2' + 108 'y+1/2, x, z+1/2' + 109 '-x+1/2, y, -z+1/2' + 110 'x+1/2, -y, z+1/2' + 111 'y+1/2, x, -z+1/2' + 112 '-y+1/2, -x, z+1/2' + 113 'z+1/2, x, y+1/2' + 114 '-z+1/2, -x, -y+1/2' + 115 'z+1/2, -y, x+1/2' + 116 '-z+1/2, y, -x+1/2' + 117 'z+1/2, -x, -y+1/2' + 118 '-z+1/2, x, y+1/2' + 119 'z+1/2, y, -x+1/2' + 120 '-z+1/2, -y, x+1/2' + 121 '-z+1/2, x, -y+1/2' + 122 'z+1/2, -x, y+1/2' + 123 '-z+1/2, -y, -x+1/2' + 124 'z+1/2, y, x+1/2' + 125 '-z+1/2, -x, y+1/2' + 126 'z+1/2, x, -y+1/2' + 127 '-z+1/2, y, x+1/2' + 128 'z+1/2, -y, -x+1/2' + 129 'y+1/2, z, x+1/2' + 130 '-y+1/2, -z, -x+1/2' + 131 'x+1/2, z, -y+1/2' + 132 '-x+1/2, -z, y+1/2' + 133 '-y+1/2, z, -x+1/2' + 134 'y+1/2, -z, x+1/2' + 135 '-x+1/2, z, y+1/2' + 136 'x+1/2, -z, -y+1/2' + 137 '-y+1/2, -z, x+1/2' + 138 'y+1/2, z, -x+1/2' + 139 '-x+1/2, -z, -y+1/2' + 140 'x+1/2, z, y+1/2' + 141 'y+1/2, -z, -x+1/2' + 142 '-y+1/2, z, x+1/2' + 143 'x+1/2, -z, y+1/2' + 144 '-x+1/2, z, -y+1/2' + 145 'x, y+1/2, z+1/2' + 146 '-x, -y+1/2, -z+1/2' + 147 '-y, x+1/2, z+1/2' + 148 'y, -x+1/2, -z+1/2' + 149 '-x, -y+1/2, z+1/2' + 150 'x, y+1/2, -z+1/2' + 151 'y, -x+1/2, z+1/2' + 152 '-y, x+1/2, -z+1/2' + 153 'x, -y+1/2, -z+1/2' + 154 '-x, y+1/2, z+1/2' + 155 '-y, -x+1/2, -z+1/2' + 156 'y, x+1/2, z+1/2' + 157 '-x, y+1/2, -z+1/2' + 158 'x, -y+1/2, z+1/2' + 159 'y, x+1/2, -z+1/2' + 160 '-y, -x+1/2, z+1/2' + 161 'z, x+1/2, y+1/2' + 162 '-z, -x+1/2, -y+1/2' + 163 'z, -y+1/2, x+1/2' + 164 '-z, y+1/2, -x+1/2' + 165 'z, -x+1/2, -y+1/2' + 166 '-z, x+1/2, y+1/2' + 167 'z, y+1/2, -x+1/2' + 168 '-z, -y+1/2, x+1/2' + 169 '-z, x+1/2, -y+1/2' + 170 'z, -x+1/2, y+1/2' + 171 '-z, -y+1/2, -x+1/2' + 172 'z, y+1/2, x+1/2' + 173 '-z, -x+1/2, y+1/2' + 174 'z, x+1/2, -y+1/2' + 175 '-z, y+1/2, x+1/2' + 176 'z, -y+1/2, -x+1/2' + 177 'y, z+1/2, x+1/2' + 178 '-y, -z+1/2, -x+1/2' + 179 'x, z+1/2, -y+1/2' + 180 '-x, -z+1/2, y+1/2' + 181 '-y, z+1/2, -x+1/2' + 182 'y, -z+1/2, x+1/2' + 183 '-x, z+1/2, y+1/2' + 184 'x, -z+1/2, -y+1/2' + 185 '-y, -z+1/2, x+1/2' + 186 'y, z+1/2, -x+1/2' + 187 '-x, -z+1/2, -y+1/2' + 188 'x, z+1/2, y+1/2' + 189 'y, -z+1/2, -x+1/2' + 190 '-y, z+1/2, x+1/2' + 191 'x, -z+1/2, y+1/2' + 192 '-x, z+1/2, -y+1/2' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Au Au0 4 0.00000000 0.00000000 0.00000000 1 diff --git a/xyz files/Au cluster delta.xyz b/xyz files/Au cluster delta.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a622c7a029a763ece70badaa324b10e0ae0bb2c6 --- /dev/null +++ b/xyz files/Au cluster delta.xyz @@ -0,0 +1,311 @@ +309 + +Au -8.160000000000000 -6.120000000000000 -2.040000000000000 +Au -6.120000000000000 -8.160000000000000 -2.040000000000000 +Au -6.120000000000000 -6.120000000000000 -4.080000000000000 +Au -8.160000000000000 -8.160000000000000 0.000000000000000 +Au -8.160000000000000 -6.120000000000000 2.039999999999999 +Au -6.120000000000000 -8.160000000000000 2.039999999999999 +Au -6.120000000000000 -6.120000000000000 0.000000000000000 +Au -6.120000000000000 -6.120000000000000 4.080000000000000 +Au -8.160000000000000 -2.040000000000000 -6.120000000000000 +Au -6.120000000000000 -4.080000000000000 -6.120000000000000 +Au -6.120000000000000 -2.040000000000000 -8.160000000000000 +Au -8.160000000000000 -4.080000000000000 -4.080000000000000 +Au -8.160000000000000 -2.040000000000000 -2.040000000000000 +Au -6.120000000000000 -4.080000000000000 -2.040000000000000 +Au -6.120000000000000 -2.040000000000000 -4.080000000000000 +Au -8.160000000000000 -4.080000000000000 0.000000000000000 +Au -8.160000000000000 -2.040000000000000 2.039999999999999 +Au -6.120000000000000 -4.080000000000000 2.039999999999999 +Au -6.120000000000000 -2.040000000000000 0.000000000000000 +Au -8.160000000000000 -4.080000000000000 4.080000000000000 +Au -8.160000000000000 -2.040000000000000 6.120000000000001 +Au -6.120000000000000 -4.080000000000000 6.120000000000001 +Au -6.120000000000000 -2.040000000000000 4.080000000000000 +Au -6.120000000000000 -2.040000000000000 8.160000000000000 +Au -8.160000000000000 0.000000000000000 -8.160000000000000 +Au -8.160000000000000 2.039999999999999 -6.120000000000000 +Au -6.120000000000000 0.000000000000000 -6.120000000000000 +Au -6.120000000000000 2.039999999999999 -8.160000000000000 +Au -8.160000000000000 0.000000000000000 -4.080000000000000 +Au -8.160000000000000 2.039999999999999 -2.040000000000000 +Au -6.120000000000000 0.000000000000000 -2.040000000000000 +Au -6.120000000000000 2.039999999999999 -4.080000000000000 +Au -8.160000000000000 0.000000000000000 0.000000000000000 +Au -8.160000000000000 2.039999999999999 2.039999999999999 +Au -6.120000000000000 0.000000000000000 2.039999999999999 +Au -6.120000000000000 2.039999999999999 0.000000000000000 +Au -8.160000000000000 0.000000000000000 4.080000000000000 +Au -8.160000000000000 2.039999999999999 6.120000000000001 +Au -6.120000000000000 0.000000000000000 6.120000000000001 +Au -6.120000000000000 2.039999999999999 4.080000000000000 +Au -8.160000000000000 0.000000000000000 8.160000000000000 +Au -6.120000000000000 2.039999999999999 8.160000000000000 +Au -6.120000000000000 4.080000000000000 -6.120000000000000 +Au -8.160000000000000 4.080000000000000 -4.080000000000000 +Au -8.160000000000000 6.120000000000001 -2.040000000000000 +Au -6.120000000000000 4.080000000000000 -2.040000000000000 +Au -6.120000000000000 6.120000000000001 -4.080000000000000 +Au -8.160000000000000 4.080000000000000 0.000000000000000 +Au -8.160000000000000 6.120000000000001 2.039999999999999 +Au -6.120000000000000 4.080000000000000 2.039999999999999 +Au -6.120000000000000 6.120000000000001 0.000000000000000 +Au -8.160000000000000 4.080000000000000 4.080000000000000 +Au -6.120000000000000 4.080000000000000 6.120000000000001 +Au -6.120000000000000 6.120000000000001 4.080000000000000 +Au -6.120000000000000 8.160000000000000 -2.040000000000000 +Au -8.160000000000000 8.160000000000000 0.000000000000000 +Au -6.120000000000000 8.160000000000000 2.039999999999999 +Au -4.080000000000000 -6.120000000000000 -6.120000000000000 +Au -2.040000000000000 -8.160000000000000 -6.120000000000000 +Au -2.040000000000000 -6.120000000000000 -8.160000000000000 +Au -4.080000000000000 -8.160000000000000 -4.080000000000000 +Au -4.080000000000000 -6.120000000000000 -2.040000000000000 +Au -2.040000000000000 -8.160000000000000 -2.040000000000000 +Au -2.040000000000000 -6.120000000000000 -4.080000000000000 +Au -4.080000000000000 -8.160000000000000 0.000000000000000 +Au -4.080000000000000 -6.120000000000000 2.039999999999999 +Au -2.040000000000000 -8.160000000000000 2.039999999999999 +Au -2.040000000000000 -6.120000000000000 0.000000000000000 +Au -4.080000000000000 -8.160000000000000 4.080000000000000 +Au -4.080000000000000 -6.120000000000000 6.120000000000001 +Au -2.040000000000000 -8.160000000000000 6.120000000000001 +Au -2.040000000000000 -6.120000000000000 4.080000000000000 +Au -2.040000000000000 -6.120000000000000 8.160000000000000 +Au -4.080000000000000 -4.080000000000000 -8.160000000000000 +Au -4.080000000000000 -2.040000000000000 -6.120000000000000 +Au -2.040000000000000 -4.080000000000000 -6.120000000000000 +Au -2.040000000000000 -2.040000000000000 -8.160000000000000 +Au -4.080000000000000 -4.080000000000000 -4.080000000000000 +Au -4.080000000000000 -2.040000000000000 -2.040000000000000 +Au -2.040000000000000 -4.080000000000000 -2.040000000000000 +Au -2.040000000000000 -2.040000000000000 -4.080000000000000 +Au -4.080000000000000 -4.080000000000000 0.000000000000000 +Au -4.080000000000000 -2.040000000000000 2.039999999999999 +Au -2.040000000000000 -4.080000000000000 2.039999999999999 +Au -2.040000000000000 -2.040000000000000 0.000000000000000 +Au -4.080000000000000 -4.080000000000000 4.080000000000000 +Au -4.080000000000000 -2.040000000000000 6.120000000000001 +Au -2.040000000000000 -4.080000000000000 6.120000000000001 +Au -2.040000000000000 -2.040000000000000 4.080000000000000 +Au -4.080000000000000 -4.080000000000000 8.160000000000000 +Au -2.040000000000000 -2.040000000000000 8.160000000000000 +Au -4.080000000000000 0.000000000000000 -8.160000000000000 +Au -4.080000000000000 2.039999999999999 -6.120000000000000 +Au -2.040000000000000 0.000000000000000 -6.120000000000000 +Au -2.040000000000000 2.039999999999999 -8.160000000000000 +Au -4.080000000000000 0.000000000000000 -4.080000000000000 +Au -4.080000000000000 2.039999999999999 -2.040000000000000 +Au -2.040000000000000 0.000000000000000 -2.040000000000000 +Au -2.040000000000000 2.039999999999999 -4.080000000000000 +Au -4.080000000000000 0.000000000000000 0.000000000000000 +Au -4.080000000000000 2.039999999999999 2.039999999999999 +Au -2.040000000000000 0.000000000000000 2.039999999999999 +Au -2.040000000000000 2.039999999999999 0.000000000000000 +Au -4.080000000000000 0.000000000000000 4.080000000000000 +Au -4.080000000000000 2.039999999999999 6.120000000000001 +Au -2.040000000000000 0.000000000000000 6.120000000000001 +Au -2.040000000000000 2.039999999999999 4.080000000000000 +Au -4.080000000000000 0.000000000000000 8.160000000000000 +Au -2.040000000000000 2.039999999999999 8.160000000000000 +Au -4.080000000000000 4.080000000000000 -8.160000000000000 +Au -4.080000000000000 6.120000000000001 -6.120000000000000 +Au -2.040000000000000 4.080000000000000 -6.120000000000000 +Au -2.040000000000000 6.120000000000001 -8.160000000000000 +Au -4.080000000000000 4.080000000000000 -4.080000000000000 +Au -4.080000000000000 6.120000000000001 -2.040000000000000 +Au -2.040000000000000 4.080000000000000 -2.040000000000000 +Au -2.040000000000000 6.120000000000001 -4.080000000000000 +Au -4.080000000000000 4.080000000000000 0.000000000000000 +Au -4.080000000000000 6.120000000000001 2.039999999999999 +Au -2.040000000000000 4.080000000000000 2.039999999999999 +Au -2.040000000000000 6.120000000000001 0.000000000000000 +Au -4.080000000000000 4.080000000000000 4.080000000000000 +Au -4.080000000000000 6.120000000000001 6.120000000000001 +Au -2.040000000000000 4.080000000000000 6.120000000000001 +Au -2.040000000000000 6.120000000000001 4.080000000000000 +Au -4.080000000000000 4.080000000000000 8.160000000000000 +Au -2.040000000000000 6.120000000000001 8.160000000000000 +Au -2.040000000000000 8.160000000000000 -6.120000000000000 +Au -4.080000000000000 8.160000000000000 -4.080000000000000 +Au -2.040000000000000 8.160000000000000 -2.040000000000000 +Au -4.080000000000000 8.160000000000000 0.000000000000000 +Au -2.040000000000000 8.160000000000000 2.039999999999999 +Au -4.080000000000000 8.160000000000000 4.080000000000000 +Au -2.040000000000000 8.160000000000000 6.120000000000001 +Au 0.000000000000000 -8.160000000000000 -8.160000000000000 +Au 0.000000000000000 -6.120000000000000 -6.120000000000000 +Au 2.039999999999999 -8.160000000000000 -6.120000000000000 +Au 2.039999999999999 -6.120000000000000 -8.160000000000000 +Au 0.000000000000000 -8.160000000000000 -4.080000000000000 +Au 0.000000000000000 -6.120000000000000 -2.040000000000000 +Au 2.039999999999999 -8.160000000000000 -2.040000000000000 +Au 2.039999999999999 -6.120000000000000 -4.080000000000000 +Au 0.000000000000000 -8.160000000000000 0.000000000000000 +Au 0.000000000000000 -6.120000000000000 2.039999999999999 +Au 2.039999999999999 -8.160000000000000 2.039999999999999 +Au 2.039999999999999 -6.120000000000000 0.000000000000000 +Au 0.000000000000000 -8.160000000000000 4.080000000000000 +Au 0.000000000000000 -6.120000000000000 6.120000000000001 +Au 2.039999999999999 -8.160000000000000 6.120000000000001 +Au 2.039999999999999 -6.120000000000000 4.080000000000000 +Au 0.000000000000000 -8.160000000000000 8.160000000000000 +Au 2.039999999999999 -6.120000000000000 8.160000000000000 +Au 0.000000000000000 -4.080000000000000 -8.160000000000000 +Au 0.000000000000000 -2.040000000000000 -6.120000000000000 +Au 2.039999999999999 -4.080000000000000 -6.120000000000000 +Au 2.039999999999999 -2.040000000000000 -8.160000000000000 +Au 0.000000000000000 -4.080000000000000 -4.080000000000000 +Au 0.000000000000000 -2.040000000000000 -2.040000000000000 +Au 2.039999999999999 -4.080000000000000 -2.040000000000000 +Au 2.039999999999999 -2.040000000000000 -4.080000000000000 +Au 0.000000000000000 -4.080000000000000 0.000000000000000 +Au 0.000000000000000 -2.040000000000000 2.039999999999999 +Au 2.039999999999999 -4.080000000000000 2.039999999999999 +Au 2.039999999999999 -2.040000000000000 0.000000000000000 +Au 0.000000000000000 -4.080000000000000 4.080000000000000 +Au 0.000000000000000 -2.040000000000000 6.120000000000001 +Au 2.039999999999999 -4.080000000000000 6.120000000000001 +Au 2.039999999999999 -2.040000000000000 4.080000000000000 +Au 0.000000000000000 -4.080000000000000 8.160000000000000 +Au 2.039999999999999 -2.040000000000000 8.160000000000000 +Au 0.000000000000000 0.000000000000000 -8.160000000000000 +Au 0.000000000000000 2.039999999999999 -6.120000000000000 +Au 2.039999999999999 0.000000000000000 -6.120000000000000 +Au 2.039999999999999 2.039999999999999 -8.160000000000000 +Au 0.000000000000000 0.000000000000000 -4.080000000000000 +Au 0.000000000000000 2.039999999999999 -2.040000000000000 +Au 2.039999999999999 0.000000000000000 -2.040000000000000 +Au 2.039999999999999 2.039999999999999 -4.080000000000000 +Au 0.000000000000000 0.000000000000000 0.000000000000000 +Au 0.000000000000000 2.039999999999999 2.039999999999999 +Au 2.039999999999999 0.000000000000000 2.039999999999999 +Au 2.039999999999999 2.039999999999999 0.000000000000000 +Au 0.000000000000000 0.000000000000000 4.080000000000000 +Au 0.000000000000000 2.039999999999999 6.120000000000001 +Au 2.039999999999999 0.000000000000000 6.120000000000001 +Au 2.039999999999999 2.039999999999999 4.080000000000000 +Au 0.000000000000000 0.000000000000000 8.160000000000000 +Au 2.039999999999999 2.039999999999999 8.160000000000000 +Au 0.000000000000000 4.080000000000000 -8.160000000000000 +Au 0.000000000000000 6.120000000000001 -6.120000000000000 +Au 2.039999999999999 4.080000000000000 -6.120000000000000 +Au 2.039999999999999 6.120000000000001 -8.160000000000000 +Au 0.000000000000000 4.080000000000000 -4.080000000000000 +Au 0.000000000000000 6.120000000000001 -2.040000000000000 +Au 2.039999999999999 4.080000000000000 -2.040000000000000 +Au 2.039999999999999 6.120000000000001 -4.080000000000000 +Au 0.000000000000000 4.080000000000000 0.000000000000000 +Au 0.000000000000000 6.120000000000001 2.039999999999999 +Au 2.039999999999999 4.080000000000000 2.039999999999999 +Au 2.039999999999999 6.120000000000001 0.000000000000000 +Au 0.000000000000000 4.080000000000000 4.080000000000000 +Au 0.000000000000000 6.120000000000001 6.120000000000001 +Au 2.039999999999999 4.080000000000000 6.120000000000001 +Au 2.039999999999999 6.120000000000001 4.080000000000000 +Au 0.000000000000000 4.080000000000000 8.160000000000000 +Au 2.039999999999999 6.120000000000001 8.160000000000000 +Au 0.000000000000000 8.160000000000000 -8.160000000000000 +Au 2.039999999999999 8.160000000000000 -6.120000000000000 +Au 0.000000000000000 8.160000000000000 -4.080000000000000 +Au 2.039999999999999 8.160000000000000 -2.040000000000000 +Au 0.000000000000000 8.160000000000000 0.000000000000000 +Au 2.039999999999999 8.160000000000000 2.039999999999999 +Au 0.000000000000000 8.160000000000000 4.080000000000000 +Au 2.039999999999999 8.160000000000000 6.120000000000001 +Au 0.000000000000000 8.160000000000000 8.160000000000000 +Au 4.080000000000000 -6.120000000000000 -6.120000000000000 +Au 4.080000000000000 -8.160000000000000 -4.080000000000000 +Au 4.080000000000000 -6.120000000000000 -2.040000000000000 +Au 6.120000000000001 -8.160000000000000 -2.040000000000000 +Au 6.120000000000001 -6.120000000000000 -4.080000000000000 +Au 4.080000000000000 -8.160000000000000 0.000000000000000 +Au 4.080000000000000 -6.120000000000000 2.039999999999999 +Au 6.120000000000001 -8.160000000000000 2.039999999999999 +Au 6.120000000000001 -6.120000000000000 0.000000000000000 +Au 4.080000000000000 -8.160000000000000 4.080000000000000 +Au 4.080000000000000 -6.120000000000000 6.120000000000001 +Au 6.120000000000001 -6.120000000000000 4.080000000000000 +Au 4.080000000000000 -4.080000000000000 -8.160000000000000 +Au 4.080000000000000 -2.040000000000000 -6.120000000000000 +Au 6.120000000000001 -4.080000000000000 -6.120000000000000 +Au 6.120000000000001 -2.040000000000000 -8.160000000000000 +Au 4.080000000000000 -4.080000000000000 -4.080000000000000 +Au 4.080000000000000 -2.040000000000000 -2.040000000000000 +Au 6.120000000000001 -4.080000000000000 -2.040000000000000 +Au 6.120000000000001 -2.040000000000000 -4.080000000000000 +Au 4.080000000000000 -4.080000000000000 0.000000000000000 +Au 4.080000000000000 -2.040000000000000 2.039999999999999 +Au 6.120000000000001 -4.080000000000000 2.039999999999999 +Au 6.120000000000001 -2.040000000000000 0.000000000000000 +Au 4.080000000000000 -4.080000000000000 4.080000000000000 +Au 4.080000000000000 -2.040000000000000 6.120000000000001 +Au 6.120000000000001 -4.080000000000000 6.120000000000001 +Au 6.120000000000001 -2.040000000000000 4.080000000000000 +Au 4.080000000000000 -4.080000000000000 8.160000000000000 +Au 6.120000000000001 -2.040000000000000 8.160000000000000 +Au 4.080000000000000 0.000000000000000 -8.160000000000000 +Au 4.080000000000000 2.039999999999999 -6.120000000000000 +Au 6.120000000000001 0.000000000000000 -6.120000000000000 +Au 6.120000000000001 2.039999999999999 -8.160000000000000 +Au 4.080000000000000 0.000000000000000 -4.080000000000000 +Au 4.080000000000000 2.039999999999999 -2.040000000000000 +Au 6.120000000000001 0.000000000000000 -2.040000000000000 +Au 6.120000000000001 2.039999999999999 -4.080000000000000 +Au 4.080000000000000 0.000000000000000 0.000000000000000 +Au 4.080000000000000 2.039999999999999 2.039999999999999 +Au 6.120000000000001 0.000000000000000 2.039999999999999 +Au 6.120000000000001 2.039999999999999 0.000000000000000 +Au 4.080000000000000 0.000000000000000 4.080000000000000 +Au 4.080000000000000 2.039999999999999 6.120000000000001 +Au 6.120000000000001 0.000000000000000 6.120000000000001 +Au 6.120000000000001 2.039999999999999 4.080000000000000 +Au 4.080000000000000 0.000000000000000 8.160000000000000 +Au 6.120000000000001 2.039999999999999 8.160000000000000 +Au 4.080000000000000 4.080000000000000 -8.160000000000000 +Au 4.080000000000000 6.120000000000001 -6.120000000000000 +Au 6.120000000000001 4.080000000000000 -6.120000000000000 +Au 4.080000000000000 4.080000000000000 -4.080000000000000 +Au 4.080000000000000 6.120000000000001 -2.040000000000000 +Au 6.120000000000001 4.080000000000000 -2.040000000000000 +Au 6.120000000000001 6.120000000000001 -4.080000000000000 +Au 4.080000000000000 4.080000000000000 0.000000000000000 +Au 4.080000000000000 6.120000000000001 2.039999999999999 +Au 6.120000000000001 4.080000000000000 2.039999999999999 +Au 6.120000000000001 6.120000000000001 0.000000000000000 +Au 4.080000000000000 4.080000000000000 4.080000000000000 +Au 4.080000000000000 6.120000000000001 6.120000000000001 +Au 6.120000000000001 4.080000000000000 6.120000000000001 +Au 6.120000000000001 6.120000000000001 4.080000000000000 +Au 4.080000000000000 4.080000000000000 8.160000000000000 +Au 4.080000000000000 8.160000000000000 -4.080000000000000 +Au 6.120000000000001 8.160000000000000 -2.040000000000000 +Au 4.080000000000000 8.160000000000000 0.000000000000000 +Au 6.120000000000001 8.160000000000000 2.039999999999999 +Au 4.080000000000000 8.160000000000000 4.080000000000000 +Au 8.160000000000000 -6.120000000000000 -2.040000000000000 +Au 8.160000000000000 -8.160000000000000 0.000000000000000 +Au 8.160000000000000 -6.120000000000000 2.039999999999999 +Au 8.160000000000000 -2.040000000000000 -6.120000000000000 +Au 8.160000000000000 -4.080000000000000 -4.080000000000000 +Au 8.160000000000000 -2.040000000000000 -2.040000000000000 +Au 8.160000000000000 -4.080000000000000 0.000000000000000 +Au 8.160000000000000 -2.040000000000000 2.039999999999999 +Au 8.160000000000000 -4.080000000000000 4.080000000000000 +Au 8.160000000000000 -2.040000000000000 6.120000000000001 +Au 8.160000000000000 0.000000000000000 -8.160000000000000 +Au 8.160000000000000 2.039999999999999 -6.120000000000000 +Au 8.160000000000000 0.000000000000000 -4.080000000000000 +Au 8.160000000000000 2.039999999999999 -2.040000000000000 +Au 8.160000000000000 0.000000000000000 0.000000000000000 +Au 8.160000000000000 2.039999999999999 2.039999999999999 +Au 8.160000000000000 0.000000000000000 4.080000000000000 +Au 8.160000000000000 2.039999999999999 6.120000000000001 +Au 8.160000000000000 0.000000000000000 8.160000000000000 +Au 8.160000000000000 4.080000000000000 -4.080000000000000 +Au 8.160000000000000 6.120000000000001 -2.040000000000000 +Au 8.160000000000000 4.080000000000000 0.000000000000000 +Au 8.160000000000000 6.120000000000001 2.039999999999999 +Au 8.160000000000000 4.080000000000000 4.080000000000000 +Au 8.160000000000000 8.160000000000000 0.000000000000000 diff --git a/xyz files/Au cluster gamma.xyz b/xyz files/Au cluster gamma.xyz new file mode 100644 index 0000000000000000000000000000000000000000..57ba96af00c54118ad6c6ac0061518f436e2efff --- /dev/null +++ b/xyz files/Au cluster gamma.xyz @@ -0,0 +1,116 @@ +114 +XYZ file +Au 18.491640 15.083952 18.230972 +Au 15.604592 17.688904 15.711022 +Au 15.538741 15.703508 13.579374 +Au 18.606642 12.995337 16.202230 +Au 16.601135 12.805779 18.401045 +Au 21.190456 14.195125 17.403782 +Au 20.687366 14.964827 20.294035 +Au 19.499487 12.395963 19.062170 +Au 13.404272 17.878155 13.702862 +Au 12.892164 15.093281 12.824179 +Au 16.670179 14.993143 11.094183 +Au 20.192144 12.003512 13.817799 +Au 17.892086 10.413401 17.520300 +Au 14.609690 17.123669 11.127282 +Au 14.520273 11.602103 19.879543 +Au 20.782143 11.328860 16.686428 +Au 22.608736 13.191971 15.197595 +Au 22.402058 12.711211 19.487400 +Au 17.395239 11.133725 20.676233 +Au 18.301695 18.403543 15.107245 +Au 15.724011 15.593624 17.669264 +Au 13.502186 15.616466 15.706985 +Au 16.206408 18.589331 13.002957 +Au 18.413385 16.492056 12.881632 +Au 17.522392 21.080465 14.194330 +Au 20.393501 20.558376 14.842936 +Au 19.098021 19.342859 12.415193 +Au 13.678593 13.421404 17.736996 +Au 12.811160 13.004172 14.999921 +Au 11.003436 16.807980 14.996139 +Au 13.986811 20.279987 12.077633 +Au 17.485062 17.793592 10.503760 +Au 11.094011 14.792537 17.115618 +Au 19.994595 14.413827 11.616823 +Au 16.802616 20.722158 11.290393 +Au 15.483398 22.615578 13.086688 +Au 19.603821 22.279497 12.678846 +Au 20.806421 17.274431 11.305895 +Au 15.135799 18.280251 18.423662 +Au 17.672691 15.698837 15.596037 +Au 15.700689 13.495411 15.597187 +Au 13.007984 16.207266 18.611448 +Au 12.899429 18.481583 16.579958 +Au 14.358384 17.300032 21.107843 +Au 14.857780 20.329393 20.524128 +Au 12.484929 19.010544 19.495157 +Au 17.794327 13.607792 13.406817 +Au 14.996797 12.889535 12.919638 +Au 14.998017 10.997614 16.790205 +Au 12.212651 13.897422 20.278555 +Au 10.509581 17.669146 17.805061 +Au 17.197092 11.099555 14.699948 +Au 11.613494 19.997614 14.609248 +Au 11.415769 16.684109 20.905416 +Au 13.310550 15.190505 22.676908 +Au 12.792166 19.206358 22.399633 +Au 11.201882 20.726540 17.502890 +Au 16.729368 20.052980 16.819128 +Au 19.547693 17.483164 19.394032 +Au 19.535194 19.472195 21.593687 +Au 16.581387 22.197191 18.800100 +Au 18.684958 22.284855 16.608631 +Au 14.072692 20.973530 17.723106 +Au 14.601211 20.378883 14.818068 +Au 15.798206 22.791691 15.996401 +Au 21.779268 17.491285 21.489294 +Au 22.333385 20.300446 22.011604 +Au 18.192440 20.285149 24.083633 +Au 15.018043 23.273375 20.882624 +Au 17.279860 24.677185 17.589853 +Au 20.411177 18.207733 23.989084 +Au 21.001459 23.398916 15.187787 +Au 14.083351 23.786037 18.097414 +Au 12.518636 21.888315 19.992861 +Au 12.897821 22.506035 15.601907 +Au 17.992870 24.064367 14.528014 +Au 16.920864 16.677973 19.991787 +Au 19.465130 19.518150 17.418116 +Au 21.612804 19.591516 19.398438 +Au 18.919722 16.584099 22.115002 +Au 16.785984 18.614006 22.214609 +Au 17.876738 13.997417 20.880852 +Au 14.983031 14.503719 20.279213 +Au 16.198862 15.611896 22.786516 +Au 21.542856 21.636053 17.341022 +Au 22.007748 22.486811 20.102068 +Au 24.255690 18.177050 20.073008 +Au 21.193214 15.207976 23.200428 +Au 17.677893 17.193867 24.661221 +Au 24.083885 20.391035 18.122879 +Au 15.113924 20.793266 23.296291 +Au 18.500269 14.077395 23.600636 +Au 20.391428 12.611322 21.808929 +Au 15.608333 12.792806 22.394289 +Au 14.803285 17.867666 24.073997 +Au 20.073336 16.811291 16.681496 +Au 17.492188 19.421965 19.481253 +Au 19.403954 21.679832 19.480774 +Au 22.212645 18.815783 16.583200 +Au 22.309113 16.732195 18.617899 +Au 21.002396 17.723042 14.071795 +Au 20.285181 14.800460 14.518763 +Au 22.803959 16.065199 15.725124 +Au 17.316391 21.527840 21.592190 +Au 20.080664 22.119686 22.384666 +Au 20.209074 24.192703 18.008911 +Au 23.280195 20.999439 15.107318 +Au 24.788847 17.613342 17.204216 +Au 18.207380 24.080250 20.325180 +Au 23.501087 15.205339 20.878828 +Au 23.786724 18.287466 14.102636 +Au 21.896811 20.184383 12.512877 +Au 22.487780 15.404236 12.885970 +Au 24.079330 14.695361 17.989779