################################################################################ # # # SAINT # # Surface and Interface Toolkit for the Materials Chemistry Community # # saint.chem.ucl.ac.uk # # Energy = -2039.51 eV # # # ################################################################################ data_bulk_model _audit_creation_method 'Generated using SAINT' _cell_length_a 3.6002 _cell_length_b 3.6002 _cell_length_c 3.6002 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 46.66 _symmetry_cell_setting 'cubic' _symmetry_space_group_name_H-M 'Fd-3m ' _symmetry_Int_Tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 z,x,y 6 z+1/2,-x+1/2,-y 7 -z+1/2,-x,y+1/2 8 -z,x+1/2,-y+1/2 9 y,z,x 10 -y,z+1/2,-x+1/2 11 y+1/2,-z+1/2,-x 12 -y+1/2,-z,x+1/2 13 y+3/4,x+1/4,-z+1/4 14 -y-1/4,-x-1/4,-z-1/4 15 y+1/4,-x+1/4,z+3/4 16 -y+1/4,x+3/4,z+1/4 17 x+3/4,z+1/4,-y+1/4 18 -x+1/4,z+3/4,y+1/4 19 -x-1/4,-z-1/4,-y-1/4 20 x+1/4,-z+1/4,y+3/4 21 z+3/4,y+1/4,-x+1/4 22 z+1/4,-y+1/4,x+3/4 23 -z+1/4,y+3/4,x+1/4 24 -z-1/4,-y-1/4,-x-1/4 25 -x-1/4,-y-1/4,-z-1/4 26 x+1/4,y+3/4,-z+1/4 27 x+3/4,-y+1/4,z+1/4 28 -x+1/4,y+1/4,z+3/4 29 -z-1/4,-x-1/4,-y-1/4 30 -z+1/4,x+1/4,y+3/4 31 z+1/4,x+3/4,-y+1/4 32 z+3/4,-x+1/4,y+1/4 33 -y-1/4,-z-1/4,-x-1/4 34 y+3/4,-z+1/4,x+1/4 35 -y+1/4,z+1/4,x+3/4 36 y+1/4,z+3/4,-x+1/4 37 -y,-x+1/2,z+1/2 38 y,x,z 39 -y+1/2,x+1/2,-z 40 y+1/2,-x,-z+1/2 41 -x,-z+1/2,y+1/2 42 x+1/2,-z,-y+1/2 43 x,z,y 44 -x+1/2,z+1/2,-y 45 -z,-y+1/2,x+1/2 46 -z+1/2,y+1/2,-x 47 z+1/2,-y,-x+1/2 48 z,y,x 49 x,y+1/2,z+1/2 50 -x+1/2,-y+1/2,z 51 -x,y,-z 52 x+1/2,-y,-z+1/2 53 z,x+1/2,y+1/2 54 z+1/2,-x,-y+1/2 55 -z+1/2,-x+1/2,y 56 -z,x,-y 57 y,z+1/2,x+1/2 58 -y,z,-x 59 y+1/2,-z,-x+1/2 60 -y+1/2,-z+1/2,x 61 y+3/4,x+3/4,-z-1/4 62 -y-1/4,-x+1/4,-z+1/4 63 y+1/4,-x-1/4,z+1/4 64 -y+1/4,x+1/4,z+3/4 65 x+3/4,z+3/4,-y-1/4 66 -x+1/4,z+1/4,y+3/4 67 -x-1/4,-z+1/4,-y+1/4 68 x+1/4,-z-1/4,y+1/4 69 z+3/4,y+3/4,-x-1/4 70 z+1/4,-y-1/4,x+1/4 71 -z+1/4,y+1/4,x+3/4 72 -z-1/4,-y+1/4,-x+1/4 73 -x-1/4,-y+1/4,-z+1/4 74 x+1/4,y+1/4,-z-1/4 75 x+3/4,-y-1/4,z+3/4 76 -x+1/4,y+3/4,z+1/4 77 -z-1/4,-x+1/4,-y+1/4 78 -z+1/4,x+3/4,y+1/4 79 z+1/4,x+1/4,-y-1/4 80 z+3/4,-x-1/4,y+3/4 81 -y-1/4,-z+1/4,-x+1/4 82 y+3/4,-z-1/4,x+3/4 83 -y+1/4,z+3/4,x+1/4 84 y+1/4,z+1/4,-x-1/4 85 -y,-x,z 86 y,x+1/2,z+1/2 87 -y+1/2,x,-z+1/2 88 y+1/2,-x+1/2,-z 89 -x,-z,y 90 x+1/2,-z+1/2,-y 91 x,z+1/2,y+1/2 92 -x+1/2,z,-y+1/2 93 -z,-y,x 94 -z+1/2,y,-x+1/2 95 z+1/2,-y+1/2,-x 96 z,y+1/2,x+1/2 97 x+1/2,y,z+1/2 98 -x,-y,z 99 -x+1/2,y+1/2,-z 100 x,-y+1/2,-z+1/2 101 z+1/2,x,y+1/2 102 z,-x+1/2,-y+1/2 103 -z,-x,y 104 -z+1/2,x+1/2,-y 105 y+1/2,z,x+1/2 106 -y+1/2,z+1/2,-x 107 y,-z+1/2,-x+1/2 108 -y,-z,x 109 y+1/4,x+1/4,-z-1/4 110 -y+1/4,-x-1/4,-z+1/4 111 y+3/4,-x+1/4,z+1/4 112 -y-1/4,x+3/4,z+3/4 113 x+1/4,z+1/4,-y-1/4 114 -x-1/4,z+3/4,y+3/4 115 -x+1/4,-z-1/4,-y+1/4 116 x+3/4,-z+1/4,y+1/4 117 z+1/4,y+1/4,-x-1/4 118 z+3/4,-y+1/4,x+1/4 119 -z-1/4,y+3/4,x+3/4 120 -z+1/4,-y-1/4,-x+1/4 121 -x+1/4,-y-1/4,-z+1/4 122 x+3/4,y+3/4,-z-1/4 123 x+1/4,-y+1/4,z+3/4 124 -x-1/4,y+1/4,z+1/4 125 -z+1/4,-x-1/4,-y+1/4 126 -z-1/4,x+1/4,y+1/4 127 z+3/4,x+3/4,-y-1/4 128 z+1/4,-x+1/4,y+3/4 129 -y+1/4,-z-1/4,-x+1/4 130 y+1/4,-z+1/4,x+3/4 131 -y-1/4,z+1/4,x+1/4 132 y+3/4,z+3/4,-x-1/4 133 -y+1/2,-x+1/2,z 134 y+1/2,x,z+1/2 135 -y,x+1/2,-z+1/2 136 y,-x,-z 137 -x+1/2,-z+1/2,y 138 x,-z,-y 139 x+1/2,z,y+1/2 140 -x,z+1/2,-y+1/2 141 -z+1/2,-y+1/2,x 142 -z,y+1/2,-x+1/2 143 z,-y,-x 144 z+1/2,y,x+1/2 145 x+1/2,y+1/2,z 146 -x,-y+1/2,z+1/2 147 -x+1/2,y,-z+1/2 148 x,-y,-z 149 z+1/2,x+1/2,y 150 z,-x,-y 151 -z,-x+1/2,y+1/2 152 -z+1/2,x,-y+1/2 153 y+1/2,z+1/2,x 154 -y+1/2,z,-x+1/2 155 y,-z,-x 156 -y,-z+1/2,x+1/2 157 y+1/4,x+3/4,-z+1/4 158 -y+1/4,-x+1/4,-z-1/4 159 y+3/4,-x-1/4,z+3/4 160 -y-1/4,x+1/4,z+1/4 161 x+1/4,z+3/4,-y+1/4 162 -x-1/4,z+1/4,y+1/4 163 -x+1/4,-z+1/4,-y-1/4 164 x+3/4,-z-1/4,y+3/4 165 z+1/4,y+3/4,-x+1/4 166 z+3/4,-y-1/4,x+3/4 167 -z-1/4,y+1/4,x+1/4 168 -z+1/4,-y+1/4,-x-1/4 169 -x+1/4,-y+1/4,-z-1/4 170 x+3/4,y+1/4,-z+1/4 171 x+1/4,-y-1/4,z+1/4 172 -x-1/4,y+3/4,z+3/4 173 -z+1/4,-x+1/4,-y-1/4 174 -z-1/4,x+3/4,y+3/4 175 z+3/4,x+1/4,-y+1/4 176 z+1/4,-x-1/4,y+1/4 177 -y+1/4,-z+1/4,-x-1/4 178 y+1/4,-z-1/4,x+1/4 179 -y-1/4,z+3/4,x+3/4 180 y+3/4,z+1/4,-x+1/4 181 -y+1/2,-x,z+1/2 182 y+1/2,x+1/2,z 183 -y,x,-z 184 y,-x+1/2,-z+1/2 185 -x+1/2,-z,y+1/2 186 x,-z+1/2,-y+1/2 187 x+1/2,z+1/2,y 188 -x,z,-y 189 -z+1/2,-y,x+1/2 190 -z,y,-x 191 z,-y+1/2,-x+1/2 192 z+1/2,y+1/2,x loop_ _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 0.25000000 0.75000000 0.75000000