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+ _atom_site_symmetry_multiplicity
22
+ _atom_site_fract_x
23
+ _atom_site_fract_y
24
+ _atom_site_fract_z
25
+ _atom_site_occupancy
26
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27
+ Mg Mg2 1.0 0.03125 0.09375 0.50000 1.0000
28
+ Mg Mg3 1.0 0.03125 0.15625 0.50000 1.0000
29
+ Mg Mg4 1.0 0.03125 0.21875 0.50000 1.0000
30
+ Mg Mg5 1.0 0.03125 0.28125 0.50000 1.0000
31
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32
+ Mg Mg7 1.0 0.03125 0.40625 0.50000 1.0000
33
+ Mg Mg8 1.0 0.03125 0.46875 0.50000 1.0000
34
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35
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36
+ Mg Mg11 1.0 0.03125 0.65625 0.50000 1.0000
37
+ Mg Mg12 1.0 0.03125 0.71875 0.50000 1.0000
38
+ Mg Mg13 1.0 0.03125 0.78125 0.50000 1.0000
39
+ Mg Mg14 1.0 0.03125 0.84375 0.50000 1.0000
40
+ Mg Mg15 1.0 0.03125 0.90625 0.50000 1.0000
41
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42
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43
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44
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45
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46
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47
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48
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49
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50
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51
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52
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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75
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76
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77
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78
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79
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80
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81
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82
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83
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84
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85
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86
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87
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88
+ Mg Mg63 1.0 0.21875 0.90625 0.50000 1.0000
89
+ Mg Mg64 1.0 0.21875 0.96875 0.50000 1.0000
90
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91
+ Mg Mg66 1.0 0.28125 0.09375 0.50000 1.0000
92
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93
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94
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95
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96
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97
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98
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99
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100
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101
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102
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103
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104
+ Mg Mg79 1.0 0.28125 0.90625 0.50000 1.0000
105
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106
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107
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108
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109
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110
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111
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112
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113
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114
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115
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116
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117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
+ Mg Mg105 1.0 0.40625 0.53125 0.50000 1.0000
131
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132
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133
+ Mg Mg108 1.0 0.40625 0.71875 0.50000 1.0000
134
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135
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136
+ Mg Mg111 1.0 0.40625 0.90625 0.50000 1.0000
137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
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203
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205
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207
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208
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209
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210
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211
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212
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213
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214
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215
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216
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217
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218
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219
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220
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221
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222
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223
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224
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225
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226
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227
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228
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229
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230
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231
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232
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233
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234
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235
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236
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237
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238
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239
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240
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241
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242
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243
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244
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245
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246
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247
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248
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249
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250
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251
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252
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253
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254
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255
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256
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257
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258
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259
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260
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261
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262
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263
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264
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265
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266
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267
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268
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269
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270
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271
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272
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273
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274
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275
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276
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277
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278
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279
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280
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281
+ Mg Mg256 1.0 0.96875 0.96875 0.50000 1.0000
282
+ Cu Cu1 1.0 0.00000 0.00000 0.50000 1.0000
283
+ Cu Cu2 1.0 1.00000 0.06250 0.50000 1.0000
284
+ Cu Cu3 1.0 1.00000 0.12500 0.50000 1.0000
285
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286
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287
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288
+ Cu Cu7 1.0 1.00000 0.37500 0.50000 1.0000
289
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290
+ Cu Cu9 1.0 1.00000 0.50000 0.50000 1.0000
291
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292
+ Cu Cu11 1.0 0.00000 0.62500 0.50000 1.0000
293
+ Cu Cu12 1.0 1.00000 0.68750 0.50000 1.0000
294
+ Cu Cu13 1.0 1.00000 0.75000 0.50000 1.0000
295
+ Cu Cu14 1.0 1.00000 0.81250 0.50000 1.0000
296
+ Cu Cu15 1.0 1.00000 0.87500 0.50000 1.0000
297
+ Cu Cu16 1.0 1.00000 0.93750 0.50000 1.0000
298
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299
+ Cu Cu18 1.0 0.06250 0.06250 0.50000 1.0000
300
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301
+ Cu Cu20 1.0 0.06250 0.18750 0.50000 1.0000
302
+ Cu Cu21 1.0 0.06250 0.25000 0.50000 1.0000
303
+ Cu Cu22 1.0 0.06250 0.31250 0.50000 1.0000
304
+ Cu Cu23 1.0 0.06250 0.37500 0.50000 1.0000
305
+ Cu Cu24 1.0 0.06250 0.43750 0.50000 1.0000
306
+ Cu Cu25 1.0 0.06250 0.50000 0.50000 1.0000
307
+ Cu Cu26 1.0 0.06250 0.56250 0.50000 1.0000
308
+ Cu Cu27 1.0 0.06250 0.62500 0.50000 1.0000
309
+ Cu Cu28 1.0 0.06250 0.68750 0.50000 1.0000
310
+ Cu Cu29 1.0 0.06250 0.75000 0.50000 1.0000
311
+ Cu Cu30 1.0 0.06250 0.81250 0.50000 1.0000
312
+ Cu Cu31 1.0 0.06250 0.87500 0.50000 1.0000
313
+ Cu Cu32 1.0 0.06250 0.93750 0.50000 1.0000
314
+ Cu Cu33 1.0 0.12500 0.00000 0.50000 1.0000
315
+ Cu Cu34 1.0 0.12500 0.06250 0.50000 1.0000
316
+ Cu Cu35 1.0 0.12500 0.12500 0.50000 1.0000
317
+ Cu Cu36 1.0 0.12500 0.18750 0.50000 1.0000
318
+ Cu Cu37 1.0 0.12500 0.25000 0.50000 1.0000
319
+ Cu Cu38 1.0 0.12500 0.31250 0.50000 1.0000
320
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321
+ Cu Cu40 1.0 0.12500 0.43750 0.50000 1.0000
322
+ Cu Cu41 1.0 0.12500 0.50000 0.50000 1.0000
323
+ Cu Cu42 1.0 0.12500 0.56250 0.50000 1.0000
324
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+ Fe Fe114 1.0 0.43750 0.06250 0.50000 1.0000
140
+ Fe Fe115 1.0 0.43750 0.12500 0.50000 1.0000
141
+ Fe Fe116 1.0 0.43750 0.18750 0.50000 1.0000
142
+ Fe Fe117 1.0 0.43750 0.25000 0.50000 1.0000
143
+ Fe Fe118 1.0 0.43750 0.31250 0.50000 1.0000
144
+ Fe Fe119 1.0 0.43750 0.37500 0.50000 1.0000
145
+ Fe Fe120 1.0 0.43750 0.43750 0.50000 1.0000
146
+ Fe Fe121 1.0 0.43750 0.50000 0.50000 1.0000
147
+ Fe Fe122 1.0 0.43750 0.56250 0.50000 1.0000
148
+ Fe Fe123 1.0 0.43750 0.62500 0.50000 1.0000
149
+ Fe Fe124 1.0 0.43750 0.68750 0.50000 1.0000
150
+ Fe Fe125 1.0 0.43750 0.75000 0.50000 1.0000
151
+ Fe Fe126 1.0 0.43750 0.81250 0.50000 1.0000
152
+ Fe Fe127 1.0 0.43750 0.87500 0.50000 1.0000
153
+ Fe Fe128 1.0 0.43750 0.93750 0.50000 1.0000
154
+ Fe Fe129 1.0 0.50000 0.00000 0.50000 1.0000
155
+ Fe Fe130 1.0 0.50000 0.06250 0.50000 1.0000
156
+ Fe Fe131 1.0 0.50000 0.12500 0.50000 1.0000
157
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158
+ Fe Fe133 1.0 0.50000 0.25000 0.50000 1.0000
159
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160
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161
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162
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163
+ Fe Fe138 1.0 0.50000 0.56250 0.50000 1.0000
164
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165
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166
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167
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168
+ Fe Fe143 1.0 0.50000 0.87500 0.50000 1.0000
169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
+ Fe Fe159 1.0 0.56250 0.87500 0.50000 1.0000
185
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186
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187
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188
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189
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190
+ Fe Fe165 1.0 0.62500 0.25000 0.50000 1.0000
191
+ Fe Fe166 1.0 0.62500 0.31250 0.50000 1.0000
192
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193
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194
+ Fe Fe169 1.0 0.62500 0.50000 0.50000 1.0000
195
+ Fe Fe170 1.0 0.62500 0.56250 0.50000 1.0000
196
+ Fe Fe171 1.0 0.62500 0.62500 0.50000 1.0000
197
+ Fe Fe172 1.0 0.62500 0.68750 0.50000 1.0000
198
+ Fe Fe173 1.0 0.62500 0.75000 0.50000 1.0000
199
+ Fe Fe174 1.0 0.62500 0.81250 0.50000 1.0000
200
+ Fe Fe175 1.0 0.62500 0.87500 0.50000 1.0000
201
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202
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203
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204
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205
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206
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207
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208
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209
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210
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211
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212
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213
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214
+ Fe Fe189 1.0 0.68750 0.75000 0.50000 1.0000
215
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216
+ Fe Fe191 1.0 0.68750 0.87500 0.50000 1.0000
217
+ Fe Fe192 1.0 0.68750 0.93750 0.50000 1.0000
218
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219
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220
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221
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222
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223
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224
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225
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226
+ Fe Fe201 1.0 0.75000 0.50000 0.50000 1.0000
227
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228
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229
+ Fe Fe204 1.0 0.75000 0.68750 0.50000 1.0000
230
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231
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232
+ Fe Fe207 1.0 0.75000 0.87500 0.50000 1.0000
233
+ Fe Fe208 1.0 0.75000 0.93750 0.50000 1.0000
234
+ Fe Fe209 1.0 0.81250 0.00000 0.50000 1.0000
235
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236
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237
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238
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239
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240
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241
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242
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243
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244
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245
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246
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247
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248
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249
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250
+ Fe Fe225 1.0 0.87500 0.00000 0.50000 1.0000
251
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252
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253
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254
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255
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256
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257
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258
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259
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260
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261
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262
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263
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264
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265
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266
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267
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268
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269
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270
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271
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272
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273
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274
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275
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276
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277
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278
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279
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280
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281
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282
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283
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284
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285
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286
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287
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288
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289
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290
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291
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292
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293
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294
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295
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296
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297
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298
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299
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300
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301
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302
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303
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304
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305
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306
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307
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308
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309
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310
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311
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312
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313
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314
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315
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316
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317
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318
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319
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320
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321
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322
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323
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324
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325
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326
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327
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328
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329
+ Br Br48 1.0 0.15625 0.98317 0.29878 1.0000
330
+ Br Br49 1.0 0.21875 0.04567 0.29878 1.0000
331
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332
+ Br Br51 1.0 0.21875 0.17067 0.29878 1.0000
333
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334
+ Br Br53 1.0 0.21875 0.29567 0.29878 1.0000
335
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336
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337
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338
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339
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340
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341
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342
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343
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344
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345
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346
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347
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348
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349
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350
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351
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352
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353
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354
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355
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356
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357
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358
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359
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360
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361
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362
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363
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364
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365
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366
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367
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368
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369
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370
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371
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372
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373
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374
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375
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376
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377
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378
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379
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380
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381
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382
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383
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384
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385
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386
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387
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388
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389
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390
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391
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392
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393
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394
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395
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396
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397
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398
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399
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400
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401
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402
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403
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404
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405
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406
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407
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408
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409
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410
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411
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412
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413
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414
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415
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416
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417
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418
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419
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420
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421
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422
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423
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424
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425
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426
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427
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428
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429
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430
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431
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432
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433
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434
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435
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436
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437
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438
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439
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440
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739
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740
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741
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742
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743
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744
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745
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746
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747
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748
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749
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750
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751
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752
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753
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754
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755
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756
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757
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758
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759
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760
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761
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762
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763
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764
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765
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766
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767
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768
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769
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770
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771
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772
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773
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774
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775
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776
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777
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778
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779
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780
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781
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782
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783
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784
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785
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786
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787
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788
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789
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790
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791
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792
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793
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794
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795
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796
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797
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798
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799
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800
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801
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802
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803
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804
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805
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806
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807
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808
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809
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810
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811
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812
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813
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814
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815
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816
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817
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818
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819
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820
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821
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822
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823
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824
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825
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826
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827
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828
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829
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830
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831
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832
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833
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834
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835
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836
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837
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838
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839
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840
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841
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842
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843
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844
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845
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846
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847
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848
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849
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850
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851
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852
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853
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854
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855
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856
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857
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858
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859
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860
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861
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862
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863
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864
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865
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866
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867
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868
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869
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870
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871
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872
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873
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874
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875
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876
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877
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878
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879
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880
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881
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882
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883
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884
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885
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886
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887
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888
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889
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890
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891
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892
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893
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894
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895
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896
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897
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898
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899
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900
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901
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902
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903
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904
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905
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906
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907
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908
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909
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910
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911
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912
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913
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914
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915
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916
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917
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918
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919
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920
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921
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922
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923
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924
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925
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926
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927
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928
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929
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930
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931
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932
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933
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934
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935
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936
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937
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938
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939
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940
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941
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942
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943
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944
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945
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946
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947
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948
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949
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950
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951
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952
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953
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954
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955
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956
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957
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958
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959
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960
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961
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962
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963
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964
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965
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966
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967
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968
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969
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970
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971
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972
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973
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974
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975
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976
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977
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978
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979
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980
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981
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982
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983
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984
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985
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986
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987
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988
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989
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990
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991
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992
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993
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994
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995
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996
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997
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998
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999
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1000
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1001
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1002
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1003
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1004
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1005
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1006
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1007
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1008
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1009
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1010
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1011
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1012
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1013
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1014
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1015
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1016
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1017
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1018
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1019
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1020
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1021
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1022
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1023
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1024
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1025
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1026
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1027
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1028
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1029
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1030
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1031
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1032
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1033
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1034
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1035
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tier3/cif_file/orthogonal_2dm-3234_supercell_12x12x1.cif ADDED
The diff for this file is too large to render. See raw diff
 
tier3/cif_file/orthogonal_2dm-3271_supercell_16x16x1.cif ADDED
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+ S S307 1.0 0.23438 0.12531 0.54404 1.0000
845
+ S S308 1.0 0.23438 0.18781 0.54404 1.0000
846
+ S S309 1.0 0.23438 0.25031 0.54404 1.0000
847
+ S S310 1.0 0.23438 0.31281 0.54404 1.0000
848
+ S S311 1.0 0.23438 0.37531 0.54404 1.0000
849
+ S S312 1.0 0.23438 0.43781 0.54404 1.0000
850
+ S S313 1.0 0.23438 0.50031 0.54404 1.0000
851
+ S S314 1.0 0.23438 0.56281 0.54404 1.0000
852
+ S S315 1.0 0.23438 0.62531 0.54404 1.0000
853
+ S S316 1.0 0.23438 0.68781 0.54404 1.0000
854
+ S S317 1.0 0.23438 0.75031 0.54404 1.0000
855
+ S S318 1.0 0.23438 0.81281 0.54404 1.0000
856
+ S S319 1.0 0.23438 0.87531 0.54404 1.0000
857
+ S S320 1.0 0.23438 0.93781 0.54404 1.0000
858
+ S S321 1.0 0.29688 0.00031 0.54404 1.0000
859
+ S S322 1.0 0.29688 0.06281 0.54404 1.0000
860
+ S S323 1.0 0.29688 0.12531 0.54404 1.0000
861
+ S S324 1.0 0.29688 0.18781 0.54404 1.0000
862
+ S S325 1.0 0.29688 0.25031 0.54404 1.0000
863
+ S S326 1.0 0.29688 0.31281 0.54404 1.0000
864
+ S S327 1.0 0.29688 0.37531 0.54404 1.0000
865
+ S S328 1.0 0.29688 0.43781 0.54404 1.0000
866
+ S S329 1.0 0.29688 0.50031 0.54404 1.0000
867
+ S S330 1.0 0.29688 0.56281 0.54404 1.0000
868
+ S S331 1.0 0.29688 0.62531 0.54404 1.0000
869
+ S S332 1.0 0.29688 0.68781 0.54404 1.0000
870
+ S S333 1.0 0.29688 0.75031 0.54404 1.0000
871
+ S S334 1.0 0.29688 0.81281 0.54404 1.0000
872
+ S S335 1.0 0.29688 0.87531 0.54404 1.0000
873
+ S S336 1.0 0.29688 0.93781 0.54404 1.0000
874
+ S S337 1.0 0.35938 0.00031 0.54404 1.0000
875
+ S S338 1.0 0.35938 0.06281 0.54404 1.0000
876
+ S S339 1.0 0.35938 0.12531 0.54404 1.0000
877
+ S S340 1.0 0.35938 0.18781 0.54404 1.0000
878
+ S S341 1.0 0.35938 0.25031 0.54404 1.0000
879
+ S S342 1.0 0.35938 0.31281 0.54404 1.0000
880
+ S S343 1.0 0.35938 0.37531 0.54404 1.0000
881
+ S S344 1.0 0.35938 0.43781 0.54404 1.0000
882
+ S S345 1.0 0.35938 0.50031 0.54404 1.0000
883
+ S S346 1.0 0.35938 0.56281 0.54404 1.0000
884
+ S S347 1.0 0.35938 0.62531 0.54404 1.0000
885
+ S S348 1.0 0.35938 0.68781 0.54404 1.0000
886
+ S S349 1.0 0.35938 0.75031 0.54404 1.0000
887
+ S S350 1.0 0.35938 0.81281 0.54404 1.0000
888
+ S S351 1.0 0.35938 0.87531 0.54404 1.0000
889
+ S S352 1.0 0.35938 0.93781 0.54404 1.0000
890
+ S S353 1.0 0.42188 0.00031 0.54404 1.0000
891
+ S S354 1.0 0.42188 0.06281 0.54404 1.0000
892
+ S S355 1.0 0.42188 0.12531 0.54404 1.0000
893
+ S S356 1.0 0.42188 0.18781 0.54404 1.0000
894
+ S S357 1.0 0.42188 0.25031 0.54404 1.0000
895
+ S S358 1.0 0.42188 0.31281 0.54404 1.0000
896
+ S S359 1.0 0.42188 0.37531 0.54404 1.0000
897
+ S S360 1.0 0.42188 0.43781 0.54404 1.0000
898
+ S S361 1.0 0.42188 0.50031 0.54404 1.0000
899
+ S S362 1.0 0.42188 0.56281 0.54404 1.0000
900
+ S S363 1.0 0.42188 0.62531 0.54404 1.0000
901
+ S S364 1.0 0.42188 0.68781 0.54404 1.0000
902
+ S S365 1.0 0.42188 0.75031 0.54404 1.0000
903
+ S S366 1.0 0.42188 0.81281 0.54404 1.0000
904
+ S S367 1.0 0.42188 0.87531 0.54404 1.0000
905
+ S S368 1.0 0.42188 0.93781 0.54404 1.0000
906
+ S S369 1.0 0.48438 0.00031 0.54404 1.0000
907
+ S S370 1.0 0.48438 0.06281 0.54404 1.0000
908
+ S S371 1.0 0.48438 0.12531 0.54404 1.0000
909
+ S S372 1.0 0.48438 0.18781 0.54404 1.0000
910
+ S S373 1.0 0.48438 0.25031 0.54404 1.0000
911
+ S S374 1.0 0.48438 0.31281 0.54404 1.0000
912
+ S S375 1.0 0.48438 0.37531 0.54404 1.0000
913
+ S S376 1.0 0.48438 0.43781 0.54404 1.0000
914
+ S S377 1.0 0.48438 0.50031 0.54404 1.0000
915
+ S S378 1.0 0.48438 0.56281 0.54404 1.0000
916
+ S S379 1.0 0.48438 0.62531 0.54404 1.0000
917
+ S S380 1.0 0.48438 0.68781 0.54404 1.0000
918
+ S S381 1.0 0.48438 0.75031 0.54404 1.0000
919
+ S S382 1.0 0.48438 0.81281 0.54404 1.0000
920
+ S S383 1.0 0.48438 0.87531 0.54404 1.0000
921
+ S S384 1.0 0.48438 0.93781 0.54404 1.0000
922
+ S S385 1.0 0.54688 0.00031 0.54404 1.0000
923
+ S S386 1.0 0.54688 0.06281 0.54404 1.0000
924
+ S S387 1.0 0.54688 0.12531 0.54404 1.0000
925
+ S S388 1.0 0.54688 0.18781 0.54404 1.0000
926
+ S S389 1.0 0.54688 0.25031 0.54404 1.0000
927
+ S S390 1.0 0.54688 0.31281 0.54404 1.0000
928
+ S S391 1.0 0.54688 0.37531 0.54404 1.0000
929
+ S S392 1.0 0.54688 0.43781 0.54404 1.0000
930
+ S S393 1.0 0.54688 0.50031 0.54404 1.0000
931
+ S S394 1.0 0.54688 0.56281 0.54404 1.0000
932
+ S S395 1.0 0.54688 0.62531 0.54404 1.0000
933
+ S S396 1.0 0.54688 0.68781 0.54404 1.0000
934
+ S S397 1.0 0.54688 0.75031 0.54404 1.0000
935
+ S S398 1.0 0.54688 0.81281 0.54404 1.0000
936
+ S S399 1.0 0.54688 0.87531 0.54404 1.0000
937
+ S S400 1.0 0.54688 0.93781 0.54404 1.0000
938
+ S S401 1.0 0.60938 0.00031 0.54404 1.0000
939
+ S S402 1.0 0.60938 0.06281 0.54404 1.0000
940
+ S S403 1.0 0.60938 0.12531 0.54404 1.0000
941
+ S S404 1.0 0.60938 0.18781 0.54404 1.0000
942
+ S S405 1.0 0.60938 0.25031 0.54404 1.0000
943
+ S S406 1.0 0.60938 0.31281 0.54404 1.0000
944
+ S S407 1.0 0.60938 0.37531 0.54404 1.0000
945
+ S S408 1.0 0.60938 0.43781 0.54404 1.0000
946
+ S S409 1.0 0.60938 0.50031 0.54404 1.0000
947
+ S S410 1.0 0.60938 0.56281 0.54404 1.0000
948
+ S S411 1.0 0.60938 0.62531 0.54404 1.0000
949
+ S S412 1.0 0.60938 0.68781 0.54404 1.0000
950
+ S S413 1.0 0.60938 0.75031 0.54404 1.0000
951
+ S S414 1.0 0.60938 0.81281 0.54404 1.0000
952
+ S S415 1.0 0.60938 0.87531 0.54404 1.0000
953
+ S S416 1.0 0.60938 0.93781 0.54404 1.0000
954
+ S S417 1.0 0.67188 0.00031 0.54404 1.0000
955
+ S S418 1.0 0.67188 0.06281 0.54404 1.0000
956
+ S S419 1.0 0.67188 0.12531 0.54404 1.0000
957
+ S S420 1.0 0.67188 0.18781 0.54404 1.0000
958
+ S S421 1.0 0.67188 0.25031 0.54404 1.0000
959
+ S S422 1.0 0.67188 0.31281 0.54404 1.0000
960
+ S S423 1.0 0.67188 0.37531 0.54404 1.0000
961
+ S S424 1.0 0.67188 0.43781 0.54404 1.0000
962
+ S S425 1.0 0.67188 0.50031 0.54404 1.0000
963
+ S S426 1.0 0.67188 0.56281 0.54404 1.0000
964
+ S S427 1.0 0.67188 0.62531 0.54404 1.0000
965
+ S S428 1.0 0.67188 0.68781 0.54404 1.0000
966
+ S S429 1.0 0.67188 0.75031 0.54404 1.0000
967
+ S S430 1.0 0.67188 0.81281 0.54404 1.0000
968
+ S S431 1.0 0.67188 0.87531 0.54404 1.0000
969
+ S S432 1.0 0.67188 0.93781 0.54404 1.0000
970
+ S S433 1.0 0.73438 0.00031 0.54404 1.0000
971
+ S S434 1.0 0.73438 0.06281 0.54404 1.0000
972
+ S S435 1.0 0.73438 0.12531 0.54404 1.0000
973
+ S S436 1.0 0.73438 0.18781 0.54404 1.0000
974
+ S S437 1.0 0.73438 0.25031 0.54404 1.0000
975
+ S S438 1.0 0.73438 0.31281 0.54404 1.0000
976
+ S S439 1.0 0.73438 0.37531 0.54404 1.0000
977
+ S S440 1.0 0.73438 0.43781 0.54404 1.0000
978
+ S S441 1.0 0.73438 0.50031 0.54404 1.0000
979
+ S S442 1.0 0.73438 0.56281 0.54404 1.0000
980
+ S S443 1.0 0.73438 0.62531 0.54404 1.0000
981
+ S S444 1.0 0.73438 0.68781 0.54404 1.0000
982
+ S S445 1.0 0.73438 0.75031 0.54404 1.0000
983
+ S S446 1.0 0.73438 0.81281 0.54404 1.0000
984
+ S S447 1.0 0.73438 0.87531 0.54404 1.0000
985
+ S S448 1.0 0.73438 0.93781 0.54404 1.0000
986
+ S S449 1.0 0.79688 0.00031 0.54404 1.0000
987
+ S S450 1.0 0.79688 0.06281 0.54404 1.0000
988
+ S S451 1.0 0.79688 0.12531 0.54404 1.0000
989
+ S S452 1.0 0.79688 0.18781 0.54404 1.0000
990
+ S S453 1.0 0.79688 0.25031 0.54404 1.0000
991
+ S S454 1.0 0.79688 0.31281 0.54404 1.0000
992
+ S S455 1.0 0.79688 0.37531 0.54404 1.0000
993
+ S S456 1.0 0.79688 0.43781 0.54404 1.0000
994
+ S S457 1.0 0.79688 0.50031 0.54404 1.0000
995
+ S S458 1.0 0.79688 0.56281 0.54404 1.0000
996
+ S S459 1.0 0.79688 0.62531 0.54404 1.0000
997
+ S S460 1.0 0.79688 0.68781 0.54404 1.0000
998
+ S S461 1.0 0.79688 0.75031 0.54404 1.0000
999
+ S S462 1.0 0.79688 0.81281 0.54404 1.0000
1000
+ S S463 1.0 0.79688 0.87531 0.54404 1.0000
1001
+ S S464 1.0 0.79688 0.93781 0.54404 1.0000
1002
+ S S465 1.0 0.85938 0.00031 0.54404 1.0000
1003
+ S S466 1.0 0.85938 0.06281 0.54404 1.0000
1004
+ S S467 1.0 0.85938 0.12531 0.54404 1.0000
1005
+ S S468 1.0 0.85938 0.18781 0.54404 1.0000
1006
+ S S469 1.0 0.85938 0.25031 0.54404 1.0000
1007
+ S S470 1.0 0.85938 0.31281 0.54404 1.0000
1008
+ S S471 1.0 0.85938 0.37531 0.54404 1.0000
1009
+ S S472 1.0 0.85938 0.43781 0.54404 1.0000
1010
+ S S473 1.0 0.85938 0.50031 0.54404 1.0000
1011
+ S S474 1.0 0.85938 0.56281 0.54404 1.0000
1012
+ S S475 1.0 0.85938 0.62531 0.54404 1.0000
1013
+ S S476 1.0 0.85938 0.68781 0.54404 1.0000
1014
+ S S477 1.0 0.85938 0.75031 0.54404 1.0000
1015
+ S S478 1.0 0.85938 0.81281 0.54404 1.0000
1016
+ S S479 1.0 0.85938 0.87531 0.54404 1.0000
1017
+ S S480 1.0 0.85938 0.93781 0.54404 1.0000
1018
+ S S481 1.0 0.92187 0.00031 0.54404 1.0000
1019
+ S S482 1.0 0.92187 0.06281 0.54404 1.0000
1020
+ S S483 1.0 0.92187 0.12531 0.54404 1.0000
1021
+ S S484 1.0 0.92187 0.18781 0.54404 1.0000
1022
+ S S485 1.0 0.92187 0.25031 0.54404 1.0000
1023
+ S S486 1.0 0.92187 0.31281 0.54404 1.0000
1024
+ S S487 1.0 0.92187 0.37531 0.54404 1.0000
1025
+ S S488 1.0 0.92187 0.43781 0.54404 1.0000
1026
+ S S489 1.0 0.92187 0.50031 0.54404 1.0000
1027
+ S S490 1.0 0.92187 0.56281 0.54404 1.0000
1028
+ S S491 1.0 0.92187 0.62531 0.54404 1.0000
1029
+ S S492 1.0 0.92187 0.68781 0.54404 1.0000
1030
+ S S493 1.0 0.92187 0.75031 0.54404 1.0000
1031
+ S S494 1.0 0.92187 0.81281 0.54404 1.0000
1032
+ S S495 1.0 0.92187 0.87531 0.54404 1.0000
1033
+ S S496 1.0 0.92187 0.93781 0.54404 1.0000
1034
+ S S497 1.0 0.98438 0.00031 0.54404 1.0000
1035
+ S S498 1.0 0.98438 0.06281 0.54404 1.0000
1036
+ S S499 1.0 0.98438 0.12531 0.54404 1.0000
1037
+ S S500 1.0 0.98438 0.18781 0.54404 1.0000
1038
+ S S501 1.0 0.98438 0.25031 0.54404 1.0000
1039
+ S S502 1.0 0.98438 0.31281 0.54404 1.0000
1040
+ S S503 1.0 0.98438 0.37531 0.54404 1.0000
1041
+ S S504 1.0 0.98438 0.43781 0.54404 1.0000
1042
+ S S505 1.0 0.98438 0.50031 0.54404 1.0000
1043
+ S S506 1.0 0.98438 0.56281 0.54404 1.0000
1044
+ S S507 1.0 0.98438 0.62531 0.54404 1.0000
1045
+ S S508 1.0 0.98438 0.68781 0.54404 1.0000
1046
+ S S509 1.0 0.98438 0.75031 0.54404 1.0000
1047
+ S S510 1.0 0.98438 0.81281 0.54404 1.0000
1048
+ S S511 1.0 0.98438 0.87531 0.54404 1.0000
1049
+ S S512 1.0 0.98438 0.93781 0.54404 1.0000
1050
+ Br Br1 1.0 0.01562 0.02544 0.29104 1.0000
1051
+ Br Br2 1.0 0.01562 0.08794 0.29104 1.0000
1052
+ Br Br3 1.0 0.01562 0.15044 0.29104 1.0000
1053
+ Br Br4 1.0 0.01562 0.21294 0.29104 1.0000
1054
+ Br Br5 1.0 0.01562 0.27544 0.29104 1.0000
1055
+ Br Br6 1.0 0.01562 0.33794 0.29104 1.0000
1056
+ Br Br7 1.0 0.01562 0.40044 0.29104 1.0000
1057
+ Br Br8 1.0 0.01562 0.46294 0.29104 1.0000
1058
+ Br Br9 1.0 0.01562 0.52544 0.29104 1.0000
1059
+ Br Br10 1.0 0.01562 0.58794 0.29104 1.0000
1060
+ Br Br11 1.0 0.01562 0.65044 0.29104 1.0000
1061
+ Br Br12 1.0 0.01562 0.71294 0.29104 1.0000
1062
+ Br Br13 1.0 0.01562 0.77544 0.29104 1.0000
1063
+ Br Br14 1.0 0.01562 0.83794 0.29104 1.0000
1064
+ Br Br15 1.0 0.01562 0.90044 0.29104 1.0000
1065
+ Br Br16 1.0 0.01562 0.96294 0.29104 1.0000
1066
+ Br Br17 1.0 0.07812 0.02544 0.29104 1.0000
1067
+ Br Br18 1.0 0.07812 0.08794 0.29104 1.0000
1068
+ Br Br19 1.0 0.07812 0.15044 0.29104 1.0000
1069
+ Br Br20 1.0 0.07812 0.21294 0.29104 1.0000
1070
+ Br Br21 1.0 0.07812 0.27544 0.29104 1.0000
1071
+ Br Br22 1.0 0.07812 0.33794 0.29104 1.0000
1072
+ Br Br23 1.0 0.07812 0.40044 0.29104 1.0000
1073
+ Br Br24 1.0 0.07812 0.46294 0.29104 1.0000
1074
+ Br Br25 1.0 0.07812 0.52544 0.29104 1.0000
1075
+ Br Br26 1.0 0.07812 0.58794 0.29104 1.0000
1076
+ Br Br27 1.0 0.07812 0.65044 0.29104 1.0000
1077
+ Br Br28 1.0 0.07812 0.71294 0.29104 1.0000
1078
+ Br Br29 1.0 0.07812 0.77544 0.29104 1.0000
1079
+ Br Br30 1.0 0.07812 0.83794 0.29104 1.0000
1080
+ Br Br31 1.0 0.07812 0.90044 0.29104 1.0000
1081
+ Br Br32 1.0 0.07812 0.96294 0.29104 1.0000
1082
+ Br Br33 1.0 0.14062 0.02544 0.29104 1.0000
1083
+ Br Br34 1.0 0.14062 0.08794 0.29104 1.0000
1084
+ Br Br35 1.0 0.14062 0.15044 0.29104 1.0000
1085
+ Br Br36 1.0 0.14062 0.21294 0.29104 1.0000
1086
+ Br Br37 1.0 0.14062 0.27544 0.29104 1.0000
1087
+ Br Br38 1.0 0.14062 0.33794 0.29104 1.0000
1088
+ Br Br39 1.0 0.14062 0.40044 0.29104 1.0000
1089
+ Br Br40 1.0 0.14062 0.46294 0.29104 1.0000
1090
+ Br Br41 1.0 0.14062 0.52544 0.29104 1.0000
1091
+ Br Br42 1.0 0.14062 0.58794 0.29104 1.0000
1092
+ Br Br43 1.0 0.14062 0.65044 0.29104 1.0000
1093
+ Br Br44 1.0 0.14062 0.71294 0.29104 1.0000
1094
+ Br Br45 1.0 0.14062 0.77544 0.29104 1.0000
1095
+ Br Br46 1.0 0.14062 0.83794 0.29104 1.0000
1096
+ Br Br47 1.0 0.14062 0.90044 0.29104 1.0000
1097
+ Br Br48 1.0 0.14062 0.96294 0.29104 1.0000
1098
+ Br Br49 1.0 0.20312 0.02544 0.29104 1.0000
1099
+ Br Br50 1.0 0.20312 0.08794 0.29104 1.0000
1100
+ Br Br51 1.0 0.20312 0.15044 0.29104 1.0000
1101
+ Br Br52 1.0 0.20312 0.21294 0.29104 1.0000
1102
+ Br Br53 1.0 0.20312 0.27544 0.29104 1.0000
1103
+ Br Br54 1.0 0.20312 0.33794 0.29104 1.0000
1104
+ Br Br55 1.0 0.20312 0.40044 0.29104 1.0000
1105
+ Br Br56 1.0 0.20312 0.46294 0.29104 1.0000
1106
+ Br Br57 1.0 0.20312 0.52544 0.29104 1.0000
1107
+ Br Br58 1.0 0.20312 0.58794 0.29104 1.0000
1108
+ Br Br59 1.0 0.20312 0.65044 0.29104 1.0000
1109
+ Br Br60 1.0 0.20312 0.71294 0.29104 1.0000
1110
+ Br Br61 1.0 0.20312 0.77544 0.29104 1.0000
1111
+ Br Br62 1.0 0.20312 0.83794 0.29104 1.0000
1112
+ Br Br63 1.0 0.20312 0.90044 0.29104 1.0000
1113
+ Br Br64 1.0 0.20312 0.96294 0.29104 1.0000
1114
+ Br Br65 1.0 0.26562 0.02544 0.29104 1.0000
1115
+ Br Br66 1.0 0.26562 0.08794 0.29104 1.0000
1116
+ Br Br67 1.0 0.26562 0.15044 0.29104 1.0000
1117
+ Br Br68 1.0 0.26562 0.21294 0.29104 1.0000
1118
+ Br Br69 1.0 0.26562 0.27544 0.29104 1.0000
1119
+ Br Br70 1.0 0.26562 0.33794 0.29104 1.0000
1120
+ Br Br71 1.0 0.26562 0.40044 0.29104 1.0000
1121
+ Br Br72 1.0 0.26562 0.46294 0.29104 1.0000
1122
+ Br Br73 1.0 0.26562 0.52544 0.29104 1.0000
1123
+ Br Br74 1.0 0.26562 0.58794 0.29104 1.0000
1124
+ Br Br75 1.0 0.26562 0.65044 0.29104 1.0000
1125
+ Br Br76 1.0 0.26562 0.71294 0.29104 1.0000
1126
+ Br Br77 1.0 0.26562 0.77544 0.29104 1.0000
1127
+ Br Br78 1.0 0.26562 0.83794 0.29104 1.0000
1128
+ Br Br79 1.0 0.26562 0.90044 0.29104 1.0000
1129
+ Br Br80 1.0 0.26562 0.96294 0.29104 1.0000
1130
+ Br Br81 1.0 0.32812 0.02544 0.29104 1.0000
1131
+ Br Br82 1.0 0.32812 0.08794 0.29104 1.0000
1132
+ Br Br83 1.0 0.32812 0.15044 0.29104 1.0000
1133
+ Br Br84 1.0 0.32812 0.21294 0.29104 1.0000
1134
+ Br Br85 1.0 0.32812 0.27544 0.29104 1.0000
1135
+ Br Br86 1.0 0.32812 0.33794 0.29104 1.0000
1136
+ Br Br87 1.0 0.32812 0.40044 0.29104 1.0000
1137
+ Br Br88 1.0 0.32812 0.46294 0.29104 1.0000
1138
+ Br Br89 1.0 0.32812 0.52544 0.29104 1.0000
1139
+ Br Br90 1.0 0.32812 0.58794 0.29104 1.0000
1140
+ Br Br91 1.0 0.32812 0.65044 0.29104 1.0000
1141
+ Br Br92 1.0 0.32812 0.71294 0.29104 1.0000
1142
+ Br Br93 1.0 0.32812 0.77544 0.29104 1.0000
1143
+ Br Br94 1.0 0.32812 0.83794 0.29104 1.0000
1144
+ Br Br95 1.0 0.32812 0.90044 0.29104 1.0000
1145
+ Br Br96 1.0 0.32812 0.96294 0.29104 1.0000
1146
+ Br Br97 1.0 0.39062 0.02544 0.29104 1.0000
1147
+ Br Br98 1.0 0.39062 0.08794 0.29104 1.0000
1148
+ Br Br99 1.0 0.39062 0.15044 0.29104 1.0000
1149
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1150
+ Br Br101 1.0 0.39062 0.27544 0.29104 1.0000
1151
+ Br Br102 1.0 0.39062 0.33794 0.29104 1.0000
1152
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1153
+ Br Br104 1.0 0.39062 0.46294 0.29104 1.0000
1154
+ Br Br105 1.0 0.39062 0.52544 0.29104 1.0000
1155
+ Br Br106 1.0 0.39062 0.58794 0.29104 1.0000
1156
+ Br Br107 1.0 0.39062 0.65044 0.29104 1.0000
1157
+ Br Br108 1.0 0.39062 0.71294 0.29104 1.0000
1158
+ Br Br109 1.0 0.39062 0.77544 0.29104 1.0000
1159
+ Br Br110 1.0 0.39062 0.83794 0.29104 1.0000
1160
+ Br Br111 1.0 0.39062 0.90044 0.29104 1.0000
1161
+ Br Br112 1.0 0.39062 0.96294 0.29104 1.0000
1162
+ Br Br113 1.0 0.45312 0.02544 0.29104 1.0000
1163
+ Br Br114 1.0 0.45312 0.08794 0.29104 1.0000
1164
+ Br Br115 1.0 0.45312 0.15044 0.29104 1.0000
1165
+ Br Br116 1.0 0.45312 0.21294 0.29104 1.0000
1166
+ Br Br117 1.0 0.45312 0.27544 0.29104 1.0000
1167
+ Br Br118 1.0 0.45312 0.33794 0.29104 1.0000
1168
+ Br Br119 1.0 0.45312 0.40044 0.29104 1.0000
1169
+ Br Br120 1.0 0.45312 0.46294 0.29104 1.0000
1170
+ Br Br121 1.0 0.45312 0.52544 0.29104 1.0000
1171
+ Br Br122 1.0 0.45312 0.58794 0.29104 1.0000
1172
+ Br Br123 1.0 0.45312 0.65044 0.29104 1.0000
1173
+ Br Br124 1.0 0.45312 0.71294 0.29104 1.0000
1174
+ Br Br125 1.0 0.45312 0.77544 0.29104 1.0000
1175
+ Br Br126 1.0 0.45312 0.83794 0.29104 1.0000
1176
+ Br Br127 1.0 0.45312 0.90044 0.29104 1.0000
1177
+ Br Br128 1.0 0.45312 0.96294 0.29104 1.0000
1178
+ Br Br129 1.0 0.51562 0.02544 0.29104 1.0000
1179
+ Br Br130 1.0 0.51562 0.08794 0.29104 1.0000
1180
+ Br Br131 1.0 0.51562 0.15044 0.29104 1.0000
1181
+ Br Br132 1.0 0.51562 0.21294 0.29104 1.0000
1182
+ Br Br133 1.0 0.51562 0.27544 0.29104 1.0000
1183
+ Br Br134 1.0 0.51562 0.33794 0.29104 1.0000
1184
+ Br Br135 1.0 0.51562 0.40044 0.29104 1.0000
1185
+ Br Br136 1.0 0.51562 0.46294 0.29104 1.0000
1186
+ Br Br137 1.0 0.51562 0.52544 0.29104 1.0000
1187
+ Br Br138 1.0 0.51562 0.58794 0.29104 1.0000
1188
+ Br Br139 1.0 0.51562 0.65044 0.29104 1.0000
1189
+ Br Br140 1.0 0.51562 0.71294 0.29104 1.0000
1190
+ Br Br141 1.0 0.51562 0.77544 0.29104 1.0000
1191
+ Br Br142 1.0 0.51562 0.83794 0.29104 1.0000
1192
+ Br Br143 1.0 0.51562 0.90044 0.29104 1.0000
1193
+ Br Br144 1.0 0.51562 0.96294 0.29104 1.0000
1194
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1195
+ Br Br146 1.0 0.57812 0.08794 0.29104 1.0000
1196
+ Br Br147 1.0 0.57812 0.15044 0.29104 1.0000
1197
+ Br Br148 1.0 0.57812 0.21294 0.29104 1.0000
1198
+ Br Br149 1.0 0.57812 0.27544 0.29104 1.0000
1199
+ Br Br150 1.0 0.57812 0.33794 0.29104 1.0000
1200
+ Br Br151 1.0 0.57812 0.40044 0.29104 1.0000
1201
+ Br Br152 1.0 0.57812 0.46294 0.29104 1.0000
1202
+ Br Br153 1.0 0.57812 0.52544 0.29104 1.0000
1203
+ Br Br154 1.0 0.57812 0.58794 0.29104 1.0000
1204
+ Br Br155 1.0 0.57812 0.65044 0.29104 1.0000
1205
+ Br Br156 1.0 0.57812 0.71294 0.29104 1.0000
1206
+ Br Br157 1.0 0.57812 0.77544 0.29104 1.0000
1207
+ Br Br158 1.0 0.57812 0.83794 0.29104 1.0000
1208
+ Br Br159 1.0 0.57812 0.90044 0.29104 1.0000
1209
+ Br Br160 1.0 0.57812 0.96294 0.29104 1.0000
1210
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1211
+ Br Br162 1.0 0.64062 0.08794 0.29104 1.0000
1212
+ Br Br163 1.0 0.64062 0.15044 0.29104 1.0000
1213
+ Br Br164 1.0 0.64062 0.21294 0.29104 1.0000
1214
+ Br Br165 1.0 0.64062 0.27544 0.29104 1.0000
1215
+ Br Br166 1.0 0.64062 0.33794 0.29104 1.0000
1216
+ Br Br167 1.0 0.64062 0.40044 0.29104 1.0000
1217
+ Br Br168 1.0 0.64062 0.46294 0.29104 1.0000
1218
+ Br Br169 1.0 0.64062 0.52544 0.29104 1.0000
1219
+ Br Br170 1.0 0.64062 0.58794 0.29104 1.0000
1220
+ Br Br171 1.0 0.64062 0.65044 0.29104 1.0000
1221
+ Br Br172 1.0 0.64062 0.71294 0.29104 1.0000
1222
+ Br Br173 1.0 0.64062 0.77544 0.29104 1.0000
1223
+ Br Br174 1.0 0.64062 0.83794 0.29104 1.0000
1224
+ Br Br175 1.0 0.64062 0.90044 0.29104 1.0000
1225
+ Br Br176 1.0 0.64062 0.96294 0.29104 1.0000
1226
+ Br Br177 1.0 0.70312 0.02544 0.29104 1.0000
1227
+ Br Br178 1.0 0.70312 0.08794 0.29104 1.0000
1228
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1229
+ Br Br180 1.0 0.70312 0.21294 0.29104 1.0000
1230
+ Br Br181 1.0 0.70312 0.27544 0.29104 1.0000
1231
+ Br Br182 1.0 0.70312 0.33794 0.29104 1.0000
1232
+ Br Br183 1.0 0.70312 0.40044 0.29104 1.0000
1233
+ Br Br184 1.0 0.70312 0.46294 0.29104 1.0000
1234
+ Br Br185 1.0 0.70312 0.52544 0.29104 1.0000
1235
+ Br Br186 1.0 0.70312 0.58794 0.29104 1.0000
1236
+ Br Br187 1.0 0.70312 0.65044 0.29104 1.0000
1237
+ Br Br188 1.0 0.70312 0.71294 0.29104 1.0000
1238
+ Br Br189 1.0 0.70312 0.77544 0.29104 1.0000
1239
+ Br Br190 1.0 0.70312 0.83794 0.29104 1.0000
1240
+ Br Br191 1.0 0.70312 0.90044 0.29104 1.0000
1241
+ Br Br192 1.0 0.70312 0.96294 0.29104 1.0000
1242
+ Br Br193 1.0 0.76562 0.02544 0.29104 1.0000
1243
+ Br Br194 1.0 0.76562 0.08794 0.29104 1.0000
1244
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1245
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1246
+ Br Br197 1.0 0.76562 0.27544 0.29104 1.0000
1247
+ Br Br198 1.0 0.76562 0.33794 0.29104 1.0000
1248
+ Br Br199 1.0 0.76562 0.40044 0.29104 1.0000
1249
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1250
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1251
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1252
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1253
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1254
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1255
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1256
+ Br Br207 1.0 0.76562 0.90044 0.29104 1.0000
1257
+ Br Br208 1.0 0.76562 0.96294 0.29104 1.0000
1258
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1259
+ Br Br210 1.0 0.82812 0.08794 0.29104 1.0000
1260
+ Br Br211 1.0 0.82812 0.15044 0.29104 1.0000
1261
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1262
+ Br Br213 1.0 0.82812 0.27544 0.29104 1.0000
1263
+ Br Br214 1.0 0.82812 0.33794 0.29104 1.0000
1264
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1265
+ Br Br216 1.0 0.82812 0.46294 0.29104 1.0000
1266
+ Br Br217 1.0 0.82812 0.52544 0.29104 1.0000
1267
+ Br Br218 1.0 0.82812 0.58794 0.29104 1.0000
1268
+ Br Br219 1.0 0.82812 0.65044 0.29104 1.0000
1269
+ Br Br220 1.0 0.82812 0.71294 0.29104 1.0000
1270
+ Br Br221 1.0 0.82812 0.77544 0.29104 1.0000
1271
+ Br Br222 1.0 0.82812 0.83794 0.29104 1.0000
1272
+ Br Br223 1.0 0.82812 0.90044 0.29104 1.0000
1273
+ Br Br224 1.0 0.82812 0.96294 0.29104 1.0000
1274
+ Br Br225 1.0 0.89062 0.02544 0.29104 1.0000
1275
+ Br Br226 1.0 0.89062 0.08794 0.29104 1.0000
1276
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1277
+ Br Br228 1.0 0.89062 0.21294 0.29104 1.0000
1278
+ Br Br229 1.0 0.89062 0.27544 0.29104 1.0000
1279
+ Br Br230 1.0 0.89062 0.33794 0.29104 1.0000
1280
+ Br Br231 1.0 0.89062 0.40044 0.29104 1.0000
1281
+ Br Br232 1.0 0.89062 0.46294 0.29104 1.0000
1282
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1283
+ Br Br234 1.0 0.89062 0.58794 0.29104 1.0000
1284
+ Br Br235 1.0 0.89062 0.65044 0.29104 1.0000
1285
+ Br Br236 1.0 0.89062 0.71294 0.29104 1.0000
1286
+ Br Br237 1.0 0.89062 0.77544 0.29104 1.0000
1287
+ Br Br238 1.0 0.89062 0.83794 0.29104 1.0000
1288
+ Br Br239 1.0 0.89062 0.90044 0.29104 1.0000
1289
+ Br Br240 1.0 0.89062 0.96294 0.29104 1.0000
1290
+ Br Br241 1.0 0.95312 0.02544 0.29104 1.0000
1291
+ Br Br242 1.0 0.95312 0.08794 0.29104 1.0000
1292
+ Br Br243 1.0 0.95312 0.15044 0.29104 1.0000
1293
+ Br Br244 1.0 0.95312 0.21294 0.29104 1.0000
1294
+ Br Br245 1.0 0.95312 0.27544 0.29104 1.0000
1295
+ Br Br246 1.0 0.95312 0.33794 0.29104 1.0000
1296
+ Br Br247 1.0 0.95312 0.40044 0.29104 1.0000
1297
+ Br Br248 1.0 0.95312 0.46294 0.29104 1.0000
1298
+ Br Br249 1.0 0.95312 0.52544 0.29104 1.0000
1299
+ Br Br250 1.0 0.95312 0.58794 0.29104 1.0000
1300
+ Br Br251 1.0 0.95312 0.65044 0.29104 1.0000
1301
+ Br Br252 1.0 0.95312 0.71294 0.29104 1.0000
1302
+ Br Br253 1.0 0.95312 0.77544 0.29104 1.0000
1303
+ Br Br254 1.0 0.95312 0.83794 0.29104 1.0000
1304
+ Br Br255 1.0 0.95312 0.90044 0.29104 1.0000
1305
+ Br Br256 1.0 0.95312 0.96294 0.29104 1.0000
1306
+ Br Br257 1.0 0.04688 0.03706 0.70896 1.0000
1307
+ Br Br258 1.0 0.04688 0.09956 0.70896 1.0000
1308
+ Br Br259 1.0 0.04688 0.16206 0.70896 1.0000
1309
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1310
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1311
+ Br Br262 1.0 0.04688 0.34956 0.70896 1.0000
1312
+ Br Br263 1.0 0.04688 0.41206 0.70896 1.0000
1313
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1314
+ Br Br265 1.0 0.04688 0.53706 0.70896 1.0000
1315
+ Br Br266 1.0 0.04688 0.59956 0.70896 1.0000
1316
+ Br Br267 1.0 0.04688 0.66206 0.70896 1.0000
1317
+ Br Br268 1.0 0.04688 0.72456 0.70896 1.0000
1318
+ Br Br269 1.0 0.04688 0.78706 0.70896 1.0000
1319
+ Br Br270 1.0 0.04688 0.84956 0.70896 1.0000
1320
+ Br Br271 1.0 0.04688 0.91206 0.70896 1.0000
1321
+ Br Br272 1.0 0.04688 0.97456 0.70896 1.0000
1322
+ Br Br273 1.0 0.10937 0.03706 0.70896 1.0000
1323
+ Br Br274 1.0 0.10937 0.09956 0.70896 1.0000
1324
+ Br Br275 1.0 0.10937 0.16206 0.70896 1.0000
1325
+ Br Br276 1.0 0.10937 0.22456 0.70896 1.0000
1326
+ Br Br277 1.0 0.10937 0.28706 0.70896 1.0000
1327
+ Br Br278 1.0 0.10937 0.34956 0.70896 1.0000
1328
+ Br Br279 1.0 0.10937 0.41206 0.70896 1.0000
1329
+ Br Br280 1.0 0.10937 0.47456 0.70896 1.0000
1330
+ Br Br281 1.0 0.10937 0.53706 0.70896 1.0000
1331
+ Br Br282 1.0 0.10937 0.59956 0.70896 1.0000
1332
+ Br Br283 1.0 0.10937 0.66206 0.70896 1.0000
1333
+ Br Br284 1.0 0.10937 0.72456 0.70896 1.0000
1334
+ Br Br285 1.0 0.10937 0.78706 0.70896 1.0000
1335
+ Br Br286 1.0 0.10937 0.84956 0.70896 1.0000
1336
+ Br Br287 1.0 0.10937 0.91206 0.70896 1.0000
1337
+ Br Br288 1.0 0.10937 0.97456 0.70896 1.0000
1338
+ Br Br289 1.0 0.17188 0.03706 0.70896 1.0000
1339
+ Br Br290 1.0 0.17188 0.09956 0.70896 1.0000
1340
+ Br Br291 1.0 0.17188 0.16206 0.70896 1.0000
1341
+ Br Br292 1.0 0.17188 0.22456 0.70896 1.0000
1342
+ Br Br293 1.0 0.17188 0.28706 0.70896 1.0000
1343
+ Br Br294 1.0 0.17188 0.34956 0.70896 1.0000
1344
+ Br Br295 1.0 0.17188 0.41206 0.70896 1.0000
1345
+ Br Br296 1.0 0.17188 0.47456 0.70896 1.0000
1346
+ Br Br297 1.0 0.17188 0.53706 0.70896 1.0000
1347
+ Br Br298 1.0 0.17188 0.59956 0.70896 1.0000
1348
+ Br Br299 1.0 0.17188 0.66206 0.70896 1.0000
1349
+ Br Br300 1.0 0.17188 0.72456 0.70896 1.0000
1350
+ Br Br301 1.0 0.17188 0.78706 0.70896 1.0000
1351
+ Br Br302 1.0 0.17188 0.84956 0.70896 1.0000
1352
+ Br Br303 1.0 0.17188 0.91206 0.70896 1.0000
1353
+ Br Br304 1.0 0.17188 0.97456 0.70896 1.0000
1354
+ Br Br305 1.0 0.23438 0.03706 0.70896 1.0000
1355
+ Br Br306 1.0 0.23438 0.09956 0.70896 1.0000
1356
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1357
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1358
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1359
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1360
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1361
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1362
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1363
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1364
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1365
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1366
+ Br Br317 1.0 0.23438 0.78706 0.70896 1.0000
1367
+ Br Br318 1.0 0.23438 0.84956 0.70896 1.0000
1368
+ Br Br319 1.0 0.23438 0.91206 0.70896 1.0000
1369
+ Br Br320 1.0 0.23438 0.97456 0.70896 1.0000
1370
+ Br Br321 1.0 0.29688 0.03706 0.70896 1.0000
1371
+ Br Br322 1.0 0.29688 0.09956 0.70896 1.0000
1372
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1373
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1374
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1375
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1376
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1377
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1378
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1379
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1380
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1381
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1382
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1383
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1384
+ Br Br335 1.0 0.29688 0.91206 0.70896 1.0000
1385
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1386
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1387
+ Br Br338 1.0 0.35938 0.09956 0.70896 1.0000
1388
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1389
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1390
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1391
+ Br Br342 1.0 0.35938 0.34956 0.70896 1.0000
1392
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1393
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1394
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1395
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1396
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1397
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1398
+ Br Br349 1.0 0.35938 0.78706 0.70896 1.0000
1399
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1400
+ Br Br351 1.0 0.35938 0.91206 0.70896 1.0000
1401
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1402
+ Br Br353 1.0 0.42188 0.03706 0.70896 1.0000
1403
+ Br Br354 1.0 0.42188 0.09956 0.70896 1.0000
1404
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1405
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1406
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1407
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1408
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1409
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1410
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1411
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1412
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1413
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1414
+ Br Br365 1.0 0.42188 0.78706 0.70896 1.0000
1415
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1416
+ Br Br367 1.0 0.42188 0.91206 0.70896 1.0000
1417
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1418
+ Br Br369 1.0 0.48438 0.03706 0.70896 1.0000
1419
+ Br Br370 1.0 0.48438 0.09956 0.70896 1.0000
1420
+ Br Br371 1.0 0.48438 0.16206 0.70896 1.0000
1421
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1422
+ Br Br373 1.0 0.48438 0.28706 0.70896 1.0000
1423
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1424
+ Br Br375 1.0 0.48438 0.41206 0.70896 1.0000
1425
+ Br Br376 1.0 0.48438 0.47456 0.70896 1.0000
1426
+ Br Br377 1.0 0.48438 0.53706 0.70896 1.0000
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555
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556
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557
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558
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559
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560
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562
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563
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564
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565
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567
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568
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569
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570
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571
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572
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573
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574
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585
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800
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814
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816
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829
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830
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832
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833
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837
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839
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840
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841
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842
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843
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844
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845
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849
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850
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tier3/cif_file/orthogonal_2dm-3505_supercell_12x12x1.cif ADDED
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tier3/cif_file/orthogonal_2dm-3763_supercell_16x16x1.cif ADDED
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tier3/cif_file/orthogonal_2dm-4071_supercell_12x12x1.cif ADDED
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tier3/cif_file/orthogonal_2dm-4108_supercell_12x12x1.cif ADDED
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tier3/cif_file/orthogonal_2dm-4116_supercell_16x16x1.cif ADDED
@@ -0,0 +1,1561 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ data_image0
2
+ _chemical_formula_structural Mn256Co256O1024
3
+ _chemical_formula_sum "Mn256 Co256 O1024"
4
+ _cell_length_a 46.5736
5
+ _cell_length_b 80.7642
6
+ _cell_length_c 5.98288
7
+ _cell_angle_alpha 90
8
+ _cell_angle_beta 90
9
+ _cell_angle_gamma 90
10
+
11
+ _space_group_name_H-M_alt "P 1"
12
+ _space_group_IT_number 1
13
+
14
+ loop_
15
+ _space_group_symop_operation_xyz
16
+ 'x, y, z'
17
+
18
+ loop_
19
+ _atom_site_type_symbol
20
+ _atom_site_label
21
+ _atom_site_symmetry_multiplicity
22
+ _atom_site_fract_x
23
+ _atom_site_fract_y
24
+ _atom_site_fract_z
25
+ _atom_site_occupancy
26
+ Mn Mn1 1.0 0.03125 0.03124 0.50023 1.0000
27
+ Mn Mn2 1.0 0.03125 0.09374 0.50023 1.0000
28
+ Mn Mn3 1.0 0.03125 0.15624 0.50023 1.0000
29
+ Mn Mn4 1.0 0.03125 0.21874 0.50023 1.0000
30
+ Mn Mn5 1.0 0.03125 0.28124 0.50023 1.0000
31
+ Mn Mn6 1.0 0.03125 0.34374 0.50023 1.0000
32
+ Mn Mn7 1.0 0.03125 0.40624 0.50023 1.0000
33
+ Mn Mn8 1.0 0.03125 0.46874 0.50023 1.0000
34
+ Mn Mn9 1.0 0.03125 0.53124 0.50023 1.0000
35
+ Mn Mn10 1.0 0.03125 0.59374 0.50023 1.0000
36
+ Mn Mn11 1.0 0.03125 0.65624 0.50023 1.0000
37
+ Mn Mn12 1.0 0.03125 0.71874 0.50023 1.0000
38
+ Mn Mn13 1.0 0.03125 0.78124 0.50023 1.0000
39
+ Mn Mn14 1.0 0.03125 0.84374 0.50023 1.0000
40
+ Mn Mn15 1.0 0.03125 0.90624 0.50023 1.0000
41
+ Mn Mn16 1.0 0.03125 0.96874 0.50023 1.0000
42
+ Mn Mn17 1.0 0.09375 0.03124 0.50023 1.0000
43
+ Mn Mn18 1.0 0.09375 0.09374 0.50023 1.0000
44
+ Mn Mn19 1.0 0.09375 0.15624 0.50023 1.0000
45
+ Mn Mn20 1.0 0.09375 0.21874 0.50023 1.0000
46
+ Mn Mn21 1.0 0.09375 0.28124 0.50023 1.0000
47
+ Mn Mn22 1.0 0.09375 0.34374 0.50023 1.0000
48
+ Mn Mn23 1.0 0.09375 0.40624 0.50023 1.0000
49
+ Mn Mn24 1.0 0.09375 0.46874 0.50023 1.0000
50
+ Mn Mn25 1.0 0.09375 0.53124 0.50023 1.0000
51
+ Mn Mn26 1.0 0.09375 0.59374 0.50023 1.0000
52
+ Mn Mn27 1.0 0.09375 0.65624 0.50023 1.0000
53
+ Mn Mn28 1.0 0.09375 0.71874 0.50023 1.0000
54
+ Mn Mn29 1.0 0.09375 0.78124 0.50023 1.0000
55
+ Mn Mn30 1.0 0.09375 0.84374 0.50023 1.0000
56
+ Mn Mn31 1.0 0.09375 0.90624 0.50023 1.0000
57
+ Mn Mn32 1.0 0.09375 0.96874 0.50023 1.0000
58
+ Mn Mn33 1.0 0.15625 0.03124 0.50023 1.0000
59
+ Mn Mn34 1.0 0.15625 0.09374 0.50023 1.0000
60
+ Mn Mn35 1.0 0.15625 0.15624 0.50023 1.0000
61
+ Mn Mn36 1.0 0.15625 0.21874 0.50023 1.0000
62
+ Mn Mn37 1.0 0.15625 0.28124 0.50023 1.0000
63
+ Mn Mn38 1.0 0.15625 0.34374 0.50023 1.0000
64
+ Mn Mn39 1.0 0.15625 0.40624 0.50023 1.0000
65
+ Mn Mn40 1.0 0.15625 0.46874 0.50023 1.0000
66
+ Mn Mn41 1.0 0.15625 0.53124 0.50023 1.0000
67
+ Mn Mn42 1.0 0.15625 0.59374 0.50023 1.0000
68
+ Mn Mn43 1.0 0.15625 0.65624 0.50023 1.0000
69
+ Mn Mn44 1.0 0.15625 0.71874 0.50023 1.0000
70
+ Mn Mn45 1.0 0.15625 0.78124 0.50023 1.0000
71
+ Mn Mn46 1.0 0.15625 0.84374 0.50023 1.0000
72
+ Mn Mn47 1.0 0.15625 0.90624 0.50023 1.0000
73
+ Mn Mn48 1.0 0.15625 0.96874 0.50023 1.0000
74
+ Mn Mn49 1.0 0.21875 0.03124 0.50023 1.0000
75
+ Mn Mn50 1.0 0.21875 0.09374 0.50023 1.0000
76
+ Mn Mn51 1.0 0.21875 0.15624 0.50023 1.0000
77
+ Mn Mn52 1.0 0.21875 0.21874 0.50023 1.0000
78
+ Mn Mn53 1.0 0.21875 0.28124 0.50023 1.0000
79
+ Mn Mn54 1.0 0.21875 0.34374 0.50023 1.0000
80
+ Mn Mn55 1.0 0.21875 0.40624 0.50023 1.0000
81
+ Mn Mn56 1.0 0.21875 0.46874 0.50023 1.0000
82
+ Mn Mn57 1.0 0.21875 0.53124 0.50023 1.0000
83
+ Mn Mn58 1.0 0.21875 0.59374 0.50023 1.0000
84
+ Mn Mn59 1.0 0.21875 0.65624 0.50023 1.0000
85
+ Mn Mn60 1.0 0.21875 0.71874 0.50023 1.0000
86
+ Mn Mn61 1.0 0.21875 0.78124 0.50023 1.0000
87
+ Mn Mn62 1.0 0.21875 0.84374 0.50023 1.0000
88
+ Mn Mn63 1.0 0.21875 0.90624 0.50023 1.0000
89
+ Mn Mn64 1.0 0.21875 0.96874 0.50023 1.0000
90
+ Mn Mn65 1.0 0.28125 0.03124 0.50023 1.0000
91
+ Mn Mn66 1.0 0.28125 0.09374 0.50023 1.0000
92
+ Mn Mn67 1.0 0.28125 0.15624 0.50023 1.0000
93
+ Mn Mn68 1.0 0.28125 0.21874 0.50023 1.0000
94
+ Mn Mn69 1.0 0.28125 0.28124 0.50023 1.0000
95
+ Mn Mn70 1.0 0.28125 0.34374 0.50023 1.0000
96
+ Mn Mn71 1.0 0.28125 0.40624 0.50023 1.0000
97
+ Mn Mn72 1.0 0.28125 0.46874 0.50023 1.0000
98
+ Mn Mn73 1.0 0.28125 0.53124 0.50023 1.0000
99
+ Mn Mn74 1.0 0.28125 0.59374 0.50023 1.0000
100
+ Mn Mn75 1.0 0.28125 0.65624 0.50023 1.0000
101
+ Mn Mn76 1.0 0.28125 0.71874 0.50023 1.0000
102
+ Mn Mn77 1.0 0.28125 0.78124 0.50023 1.0000
103
+ Mn Mn78 1.0 0.28125 0.84374 0.50023 1.0000
104
+ Mn Mn79 1.0 0.28125 0.90624 0.50023 1.0000
105
+ Mn Mn80 1.0 0.28125 0.96874 0.50023 1.0000
106
+ Mn Mn81 1.0 0.34375 0.03124 0.50023 1.0000
107
+ Mn Mn82 1.0 0.34375 0.09374 0.50023 1.0000
108
+ Mn Mn83 1.0 0.34375 0.15624 0.50023 1.0000
109
+ Mn Mn84 1.0 0.34375 0.21874 0.50023 1.0000
110
+ Mn Mn85 1.0 0.34375 0.28124 0.50023 1.0000
111
+ Mn Mn86 1.0 0.34375 0.34374 0.50023 1.0000
112
+ Mn Mn87 1.0 0.34375 0.40624 0.50023 1.0000
113
+ Mn Mn88 1.0 0.34375 0.46874 0.50023 1.0000
114
+ Mn Mn89 1.0 0.34375 0.53124 0.50023 1.0000
115
+ Mn Mn90 1.0 0.34375 0.59374 0.50023 1.0000
116
+ Mn Mn91 1.0 0.34375 0.65624 0.50023 1.0000
117
+ Mn Mn92 1.0 0.34375 0.71874 0.50023 1.0000
118
+ Mn Mn93 1.0 0.34375 0.78124 0.50023 1.0000
119
+ Mn Mn94 1.0 0.34375 0.84374 0.50023 1.0000
120
+ Mn Mn95 1.0 0.34375 0.90624 0.50023 1.0000
121
+ Mn Mn96 1.0 0.34375 0.96874 0.50023 1.0000
122
+ Mn Mn97 1.0 0.40625 0.03124 0.50023 1.0000
123
+ Mn Mn98 1.0 0.40625 0.09374 0.50023 1.0000
124
+ Mn Mn99 1.0 0.40625 0.15624 0.50023 1.0000
125
+ Mn Mn100 1.0 0.40625 0.21874 0.50023 1.0000
126
+ Mn Mn101 1.0 0.40625 0.28124 0.50023 1.0000
127
+ Mn Mn102 1.0 0.40625 0.34374 0.50023 1.0000
128
+ Mn Mn103 1.0 0.40625 0.40624 0.50023 1.0000
129
+ Mn Mn104 1.0 0.40625 0.46874 0.50023 1.0000
130
+ Mn Mn105 1.0 0.40625 0.53124 0.50023 1.0000
131
+ Mn Mn106 1.0 0.40625 0.59374 0.50023 1.0000
132
+ Mn Mn107 1.0 0.40625 0.65624 0.50023 1.0000
133
+ Mn Mn108 1.0 0.40625 0.71874 0.50023 1.0000
134
+ Mn Mn109 1.0 0.40625 0.78124 0.50023 1.0000
135
+ Mn Mn110 1.0 0.40625 0.84374 0.50023 1.0000
136
+ Mn Mn111 1.0 0.40625 0.90624 0.50023 1.0000
137
+ Mn Mn112 1.0 0.40625 0.96874 0.50023 1.0000
138
+ Mn Mn113 1.0 0.46875 0.03124 0.50023 1.0000
139
+ Mn Mn114 1.0 0.46875 0.09374 0.50023 1.0000
140
+ Mn Mn115 1.0 0.46875 0.15624 0.50023 1.0000
141
+ Mn Mn116 1.0 0.46875 0.21874 0.50023 1.0000
142
+ Mn Mn117 1.0 0.46875 0.28124 0.50023 1.0000
143
+ Mn Mn118 1.0 0.46875 0.34374 0.50023 1.0000
144
+ Mn Mn119 1.0 0.46875 0.40624 0.50023 1.0000
145
+ Mn Mn120 1.0 0.46875 0.46874 0.50023 1.0000
146
+ Mn Mn121 1.0 0.46875 0.53124 0.50023 1.0000
147
+ Mn Mn122 1.0 0.46875 0.59374 0.50023 1.0000
148
+ Mn Mn123 1.0 0.46875 0.65624 0.50023 1.0000
149
+ Mn Mn124 1.0 0.46875 0.71874 0.50023 1.0000
150
+ Mn Mn125 1.0 0.46875 0.78124 0.50023 1.0000
151
+ Mn Mn126 1.0 0.46875 0.84374 0.50023 1.0000
152
+ Mn Mn127 1.0 0.46875 0.90624 0.50023 1.0000
153
+ Mn Mn128 1.0 0.46875 0.96874 0.50023 1.0000
154
+ Mn Mn129 1.0 0.53125 0.03124 0.50023 1.0000
155
+ Mn Mn130 1.0 0.53125 0.09374 0.50023 1.0000
156
+ Mn Mn131 1.0 0.53125 0.15624 0.50023 1.0000
157
+ Mn Mn132 1.0 0.53125 0.21874 0.50023 1.0000
158
+ Mn Mn133 1.0 0.53125 0.28124 0.50023 1.0000
159
+ Mn Mn134 1.0 0.53125 0.34374 0.50023 1.0000
160
+ Mn Mn135 1.0 0.53125 0.40624 0.50023 1.0000
161
+ Mn Mn136 1.0 0.53125 0.46874 0.50023 1.0000
162
+ Mn Mn137 1.0 0.53125 0.53124 0.50023 1.0000
163
+ Mn Mn138 1.0 0.53125 0.59374 0.50023 1.0000
164
+ Mn Mn139 1.0 0.53125 0.65624 0.50023 1.0000
165
+ Mn Mn140 1.0 0.53125 0.71874 0.50023 1.0000
166
+ Mn Mn141 1.0 0.53125 0.78124 0.50023 1.0000
167
+ Mn Mn142 1.0 0.53125 0.84374 0.50023 1.0000
168
+ Mn Mn143 1.0 0.53125 0.90624 0.50023 1.0000
169
+ Mn Mn144 1.0 0.53125 0.96874 0.50023 1.0000
170
+ Mn Mn145 1.0 0.59375 0.03124 0.50023 1.0000
171
+ Mn Mn146 1.0 0.59375 0.09374 0.50023 1.0000
172
+ Mn Mn147 1.0 0.59375 0.15624 0.50023 1.0000
173
+ Mn Mn148 1.0 0.59375 0.21874 0.50023 1.0000
174
+ Mn Mn149 1.0 0.59375 0.28124 0.50023 1.0000
175
+ Mn Mn150 1.0 0.59375 0.34374 0.50023 1.0000
176
+ Mn Mn151 1.0 0.59375 0.40624 0.50023 1.0000
177
+ Mn Mn152 1.0 0.59375 0.46874 0.50023 1.0000
178
+ Mn Mn153 1.0 0.59375 0.53124 0.50023 1.0000
179
+ Mn Mn154 1.0 0.59375 0.59374 0.50023 1.0000
180
+ Mn Mn155 1.0 0.59375 0.65624 0.50023 1.0000
181
+ Mn Mn156 1.0 0.59375 0.71874 0.50023 1.0000
182
+ Mn Mn157 1.0 0.59375 0.78124 0.50023 1.0000
183
+ Mn Mn158 1.0 0.59375 0.84374 0.50023 1.0000
184
+ Mn Mn159 1.0 0.59375 0.90624 0.50023 1.0000
185
+ Mn Mn160 1.0 0.59375 0.96874 0.50023 1.0000
186
+ Mn Mn161 1.0 0.65625 0.03124 0.50023 1.0000
187
+ Mn Mn162 1.0 0.65625 0.09374 0.50023 1.0000
188
+ Mn Mn163 1.0 0.65625 0.15624 0.50023 1.0000
189
+ Mn Mn164 1.0 0.65625 0.21874 0.50023 1.0000
190
+ Mn Mn165 1.0 0.65625 0.28124 0.50023 1.0000
191
+ Mn Mn166 1.0 0.65625 0.34374 0.50023 1.0000
192
+ Mn Mn167 1.0 0.65625 0.40624 0.50023 1.0000
193
+ Mn Mn168 1.0 0.65625 0.46874 0.50023 1.0000
194
+ Mn Mn169 1.0 0.65625 0.53124 0.50023 1.0000
195
+ Mn Mn170 1.0 0.65625 0.59374 0.50023 1.0000
196
+ Mn Mn171 1.0 0.65625 0.65624 0.50023 1.0000
197
+ Mn Mn172 1.0 0.65625 0.71874 0.50023 1.0000
198
+ Mn Mn173 1.0 0.65625 0.78124 0.50023 1.0000
199
+ Mn Mn174 1.0 0.65625 0.84374 0.50023 1.0000
200
+ Mn Mn175 1.0 0.65625 0.90624 0.50023 1.0000
201
+ Mn Mn176 1.0 0.65625 0.96874 0.50023 1.0000
202
+ Mn Mn177 1.0 0.71875 0.03124 0.50023 1.0000
203
+ Mn Mn178 1.0 0.71875 0.09374 0.50023 1.0000
204
+ Mn Mn179 1.0 0.71875 0.15624 0.50023 1.0000
205
+ Mn Mn180 1.0 0.71875 0.21874 0.50023 1.0000
206
+ Mn Mn181 1.0 0.71875 0.28124 0.50023 1.0000
207
+ Mn Mn182 1.0 0.71875 0.34374 0.50023 1.0000
208
+ Mn Mn183 1.0 0.71875 0.40624 0.50023 1.0000
209
+ Mn Mn184 1.0 0.71875 0.46874 0.50023 1.0000
210
+ Mn Mn185 1.0 0.71875 0.53124 0.50023 1.0000
211
+ Mn Mn186 1.0 0.71875 0.59374 0.50023 1.0000
212
+ Mn Mn187 1.0 0.71875 0.65624 0.50023 1.0000
213
+ Mn Mn188 1.0 0.71875 0.71874 0.50023 1.0000
214
+ Mn Mn189 1.0 0.71875 0.78124 0.50023 1.0000
215
+ Mn Mn190 1.0 0.71875 0.84374 0.50023 1.0000
216
+ Mn Mn191 1.0 0.71875 0.90624 0.50023 1.0000
217
+ Mn Mn192 1.0 0.71875 0.96874 0.50023 1.0000
218
+ Mn Mn193 1.0 0.78125 0.03124 0.50023 1.0000
219
+ Mn Mn194 1.0 0.78125 0.09374 0.50023 1.0000
220
+ Mn Mn195 1.0 0.78125 0.15624 0.50023 1.0000
221
+ Mn Mn196 1.0 0.78125 0.21874 0.50023 1.0000
222
+ Mn Mn197 1.0 0.78125 0.28124 0.50023 1.0000
223
+ Mn Mn198 1.0 0.78125 0.34374 0.50023 1.0000
224
+ Mn Mn199 1.0 0.78125 0.40624 0.50023 1.0000
225
+ Mn Mn200 1.0 0.78125 0.46874 0.50023 1.0000
226
+ Mn Mn201 1.0 0.78125 0.53124 0.50023 1.0000
227
+ Mn Mn202 1.0 0.78125 0.59374 0.50023 1.0000
228
+ Mn Mn203 1.0 0.78125 0.65624 0.50023 1.0000
229
+ Mn Mn204 1.0 0.78125 0.71874 0.50023 1.0000
230
+ Mn Mn205 1.0 0.78125 0.78124 0.50023 1.0000
231
+ Mn Mn206 1.0 0.78125 0.84374 0.50023 1.0000
232
+ Mn Mn207 1.0 0.78125 0.90624 0.50023 1.0000
233
+ Mn Mn208 1.0 0.78125 0.96874 0.50023 1.0000
234
+ Mn Mn209 1.0 0.84375 0.03124 0.50023 1.0000
235
+ Mn Mn210 1.0 0.84375 0.09374 0.50023 1.0000
236
+ Mn Mn211 1.0 0.84375 0.15624 0.50023 1.0000
237
+ Mn Mn212 1.0 0.84375 0.21874 0.50023 1.0000
238
+ Mn Mn213 1.0 0.84375 0.28124 0.50023 1.0000
239
+ Mn Mn214 1.0 0.84375 0.34374 0.50023 1.0000
240
+ Mn Mn215 1.0 0.84375 0.40624 0.50023 1.0000
241
+ Mn Mn216 1.0 0.84375 0.46874 0.50023 1.0000
242
+ Mn Mn217 1.0 0.84375 0.53124 0.50023 1.0000
243
+ Mn Mn218 1.0 0.84375 0.59374 0.50023 1.0000
244
+ Mn Mn219 1.0 0.84375 0.65624 0.50023 1.0000
245
+ Mn Mn220 1.0 0.84375 0.71874 0.50023 1.0000
246
+ Mn Mn221 1.0 0.84375 0.78124 0.50023 1.0000
247
+ Mn Mn222 1.0 0.84375 0.84374 0.50023 1.0000
248
+ Mn Mn223 1.0 0.84375 0.90624 0.50023 1.0000
249
+ Mn Mn224 1.0 0.84375 0.96874 0.50023 1.0000
250
+ Mn Mn225 1.0 0.90625 0.03124 0.50023 1.0000
251
+ Mn Mn226 1.0 0.90625 0.09374 0.50023 1.0000
252
+ Mn Mn227 1.0 0.90625 0.15624 0.50023 1.0000
253
+ Mn Mn228 1.0 0.90625 0.21874 0.50023 1.0000
254
+ Mn Mn229 1.0 0.90625 0.28124 0.50023 1.0000
255
+ Mn Mn230 1.0 0.90625 0.34374 0.50023 1.0000
256
+ Mn Mn231 1.0 0.90625 0.40624 0.50023 1.0000
257
+ Mn Mn232 1.0 0.90625 0.46874 0.50023 1.0000
258
+ Mn Mn233 1.0 0.90625 0.53124 0.50023 1.0000
259
+ Mn Mn234 1.0 0.90625 0.59374 0.50023 1.0000
260
+ Mn Mn235 1.0 0.90625 0.65624 0.50023 1.0000
261
+ Mn Mn236 1.0 0.90625 0.71874 0.50023 1.0000
262
+ Mn Mn237 1.0 0.90625 0.78124 0.50023 1.0000
263
+ Mn Mn238 1.0 0.90625 0.84374 0.50023 1.0000
264
+ Mn Mn239 1.0 0.90625 0.90624 0.50023 1.0000
265
+ Mn Mn240 1.0 0.90625 0.96874 0.50023 1.0000
266
+ Mn Mn241 1.0 0.96875 0.03124 0.50023 1.0000
267
+ Mn Mn242 1.0 0.96875 0.09374 0.50023 1.0000
268
+ Mn Mn243 1.0 0.96875 0.15624 0.50023 1.0000
269
+ Mn Mn244 1.0 0.96875 0.21874 0.50023 1.0000
270
+ Mn Mn245 1.0 0.96875 0.28124 0.50023 1.0000
271
+ Mn Mn246 1.0 0.96875 0.34374 0.50023 1.0000
272
+ Mn Mn247 1.0 0.96875 0.40624 0.50023 1.0000
273
+ Mn Mn248 1.0 0.96875 0.46874 0.50023 1.0000
274
+ Mn Mn249 1.0 0.96875 0.53124 0.50023 1.0000
275
+ Mn Mn250 1.0 0.96875 0.59374 0.50023 1.0000
276
+ Mn Mn251 1.0 0.96875 0.65624 0.50023 1.0000
277
+ Mn Mn252 1.0 0.96875 0.71874 0.50023 1.0000
278
+ Mn Mn253 1.0 0.96875 0.78124 0.50023 1.0000
279
+ Mn Mn254 1.0 0.96875 0.84374 0.50023 1.0000
280
+ Mn Mn255 1.0 0.96875 0.90624 0.50023 1.0000
281
+ Mn Mn256 1.0 0.96875 0.96874 0.50023 1.0000
282
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283
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284
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285
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286
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287
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288
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289
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290
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291
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292
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293
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294
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295
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296
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297
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298
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299
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300
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301
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302
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303
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304
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305
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306
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307
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308
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309
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310
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311
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312
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313
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314
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315
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316
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317
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318
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319
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320
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321
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322
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323
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324
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325
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326
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327
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328
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329
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330
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331
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332
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334
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344
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345
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346
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347
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349
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356
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360
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361
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362
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+ H H239 1.0 0.87500 0.90625 0.50000 1.0000
265
+ H H240 1.0 0.87500 0.96875 0.50000 1.0000
266
+ H H241 1.0 0.93750 0.03125 0.50000 1.0000
267
+ H H242 1.0 0.93750 0.09375 0.50000 1.0000
268
+ H H243 1.0 0.93750 0.15625 0.50000 1.0000
269
+ H H244 1.0 0.93750 0.21875 0.50000 1.0000
270
+ H H245 1.0 0.93750 0.28125 0.50000 1.0000
271
+ H H246 1.0 0.93750 0.34375 0.50000 1.0000
272
+ H H247 1.0 0.93750 0.40625 0.50000 1.0000
273
+ H H248 1.0 0.93750 0.46875 0.50000 1.0000
274
+ H H249 1.0 0.93750 0.53125 0.50000 1.0000
275
+ H H250 1.0 0.93750 0.59375 0.50000 1.0000
276
+ H H251 1.0 0.93750 0.65625 0.50000 1.0000
277
+ H H252 1.0 0.93750 0.71875 0.50000 1.0000
278
+ H H253 1.0 0.93750 0.78125 0.50000 1.0000
279
+ H H254 1.0 0.93750 0.84375 0.50000 1.0000
280
+ H H255 1.0 0.93750 0.90625 0.50000 1.0000
281
+ H H256 1.0 0.93750 0.96875 0.50000 1.0000
282
+ Au Au1 1.0 0.03125 0.00000 0.50000 1.0000
283
+ Au Au2 1.0 0.03125 0.06250 0.50000 1.0000
284
+ Au Au3 1.0 0.03125 0.12500 0.50000 1.0000
285
+ Au Au4 1.0 0.03125 0.18750 0.50000 1.0000
286
+ Au Au5 1.0 0.03125 0.25000 0.50000 1.0000
287
+ Au Au6 1.0 0.03125 0.31250 0.50000 1.0000
288
+ Au Au7 1.0 0.03125 0.37500 0.50000 1.0000
289
+ Au Au8 1.0 0.03125 0.43750 0.50000 1.0000
290
+ Au Au9 1.0 0.03125 0.50000 0.50000 1.0000
291
+ Au Au10 1.0 0.03125 0.56250 0.50000 1.0000
292
+ Au Au11 1.0 0.03125 0.62500 0.50000 1.0000
293
+ Au Au12 1.0 0.03125 0.68750 0.50000 1.0000
294
+ Au Au13 1.0 0.03125 0.75000 0.50000 1.0000
295
+ Au Au14 1.0 0.03125 0.81250 0.50000 1.0000
296
+ Au Au15 1.0 0.03125 0.87500 0.50000 1.0000
297
+ Au Au16 1.0 0.03125 0.93750 0.50000 1.0000
298
+ Au Au17 1.0 0.09375 0.00000 0.50000 1.0000
299
+ Au Au18 1.0 0.09375 0.06250 0.50000 1.0000
300
+ Au Au19 1.0 0.09375 0.12500 0.50000 1.0000
301
+ Au Au20 1.0 0.09375 0.18750 0.50000 1.0000
302
+ Au Au21 1.0 0.09375 0.25000 0.50000 1.0000
303
+ Au Au22 1.0 0.09375 0.31250 0.50000 1.0000
304
+ Au Au23 1.0 0.09375 0.37500 0.50000 1.0000
305
+ Au Au24 1.0 0.09375 0.43750 0.50000 1.0000
306
+ Au Au25 1.0 0.09375 0.50000 0.50000 1.0000
307
+ Au Au26 1.0 0.09375 0.56250 0.50000 1.0000
308
+ Au Au27 1.0 0.09375 0.62500 0.50000 1.0000
309
+ Au Au28 1.0 0.09375 0.68750 0.50000 1.0000
310
+ Au Au29 1.0 0.09375 0.75000 0.50000 1.0000
311
+ Au Au30 1.0 0.09375 0.81250 0.50000 1.0000
312
+ Au Au31 1.0 0.09375 0.87500 0.50000 1.0000
313
+ Au Au32 1.0 0.09375 0.93750 0.50000 1.0000
314
+ Au Au33 1.0 0.15625 0.00000 0.50000 1.0000
315
+ Au Au34 1.0 0.15625 0.06250 0.50000 1.0000
316
+ Au Au35 1.0 0.15625 0.12500 0.50000 1.0000
317
+ Au Au36 1.0 0.15625 0.18750 0.50000 1.0000
318
+ Au Au37 1.0 0.15625 0.25000 0.50000 1.0000
319
+ Au Au38 1.0 0.15625 0.31250 0.50000 1.0000
320
+ Au Au39 1.0 0.15625 0.37500 0.50000 1.0000
321
+ Au Au40 1.0 0.15625 0.43750 0.50000 1.0000
322
+ Au Au41 1.0 0.15625 0.50000 0.50000 1.0000
323
+ Au Au42 1.0 0.15625 0.56250 0.50000 1.0000
324
+ Au Au43 1.0 0.15625 0.62500 0.50000 1.0000
325
+ Au Au44 1.0 0.15625 0.68750 0.50000 1.0000
326
+ Au Au45 1.0 0.15625 0.75000 0.50000 1.0000
327
+ Au Au46 1.0 0.15625 0.81250 0.50000 1.0000
328
+ Au Au47 1.0 0.15625 0.87500 0.50000 1.0000
329
+ Au Au48 1.0 0.15625 0.93750 0.50000 1.0000
330
+ Au Au49 1.0 0.21875 0.00000 0.50000 1.0000
331
+ Au Au50 1.0 0.21875 0.06250 0.50000 1.0000
332
+ Au Au51 1.0 0.21875 0.12500 0.50000 1.0000
333
+ Au Au52 1.0 0.21875 0.18750 0.50000 1.0000
334
+ Au Au53 1.0 0.21875 0.25000 0.50000 1.0000
335
+ Au Au54 1.0 0.21875 0.31250 0.50000 1.0000
336
+ Au Au55 1.0 0.21875 0.37500 0.50000 1.0000
337
+ Au Au56 1.0 0.21875 0.43750 0.50000 1.0000
338
+ Au Au57 1.0 0.21875 0.50000 0.50000 1.0000
339
+ Au Au58 1.0 0.21875 0.56250 0.50000 1.0000
340
+ Au Au59 1.0 0.21875 0.62500 0.50000 1.0000
341
+ Au Au60 1.0 0.21875 0.68750 0.50000 1.0000
342
+ Au Au61 1.0 0.21875 0.75000 0.50000 1.0000
343
+ Au Au62 1.0 0.21875 0.81250 0.50000 1.0000
344
+ Au Au63 1.0 0.21875 0.87500 0.50000 1.0000
345
+ Au Au64 1.0 0.21875 0.93750 0.50000 1.0000
346
+ Au Au65 1.0 0.28125 0.00000 0.50000 1.0000
347
+ Au Au66 1.0 0.28125 0.06250 0.50000 1.0000
348
+ Au Au67 1.0 0.28125 0.12500 0.50000 1.0000
349
+ Au Au68 1.0 0.28125 0.18750 0.50000 1.0000
350
+ Au Au69 1.0 0.28125 0.25000 0.50000 1.0000
351
+ Au Au70 1.0 0.28125 0.31250 0.50000 1.0000
352
+ Au Au71 1.0 0.28125 0.37500 0.50000 1.0000
353
+ Au Au72 1.0 0.28125 0.43750 0.50000 1.0000
354
+ Au Au73 1.0 0.28125 0.50000 0.50000 1.0000
355
+ Au Au74 1.0 0.28125 0.56250 0.50000 1.0000
356
+ Au Au75 1.0 0.28125 0.62500 0.50000 1.0000
357
+ Au Au76 1.0 0.28125 0.68750 0.50000 1.0000
358
+ Au Au77 1.0 0.28125 0.75000 0.50000 1.0000
359
+ Au Au78 1.0 0.28125 0.81250 0.50000 1.0000
360
+ Au Au79 1.0 0.28125 0.87500 0.50000 1.0000
361
+ Au Au80 1.0 0.28125 0.93750 0.50000 1.0000
362
+ Au Au81 1.0 0.34375 0.00000 0.50000 1.0000
363
+ Au Au82 1.0 0.34375 0.06250 0.50000 1.0000
364
+ Au Au83 1.0 0.34375 0.12500 0.50000 1.0000
365
+ Au Au84 1.0 0.34375 0.18750 0.50000 1.0000
366
+ Au Au85 1.0 0.34375 0.25000 0.50000 1.0000
367
+ Au Au86 1.0 0.34375 0.31250 0.50000 1.0000
368
+ Au Au87 1.0 0.34375 0.37500 0.50000 1.0000
369
+ Au Au88 1.0 0.34375 0.43750 0.50000 1.0000
370
+ Au Au89 1.0 0.34375 0.50000 0.50000 1.0000
371
+ Au Au90 1.0 0.34375 0.56250 0.50000 1.0000
372
+ Au Au91 1.0 0.34375 0.62500 0.50000 1.0000
373
+ Au Au92 1.0 0.34375 0.68750 0.50000 1.0000
374
+ Au Au93 1.0 0.34375 0.75000 0.50000 1.0000
375
+ Au Au94 1.0 0.34375 0.81250 0.50000 1.0000
376
+ Au Au95 1.0 0.34375 0.87500 0.50000 1.0000
377
+ Au Au96 1.0 0.34375 0.93750 0.50000 1.0000
378
+ Au Au97 1.0 0.40625 0.00000 0.50000 1.0000
379
+ Au Au98 1.0 0.40625 0.06250 0.50000 1.0000
380
+ Au Au99 1.0 0.40625 0.12500 0.50000 1.0000
381
+ Au Au100 1.0 0.40625 0.18750 0.50000 1.0000
382
+ Au Au101 1.0 0.40625 0.25000 0.50000 1.0000
383
+ Au Au102 1.0 0.40625 0.31250 0.50000 1.0000
384
+ Au Au103 1.0 0.40625 0.37500 0.50000 1.0000
385
+ Au Au104 1.0 0.40625 0.43750 0.50000 1.0000
386
+ Au Au105 1.0 0.40625 0.50000 0.50000 1.0000
387
+ Au Au106 1.0 0.40625 0.56250 0.50000 1.0000
388
+ Au Au107 1.0 0.40625 0.62500 0.50000 1.0000
389
+ Au Au108 1.0 0.40625 0.68750 0.50000 1.0000
390
+ Au Au109 1.0 0.40625 0.75000 0.50000 1.0000
391
+ Au Au110 1.0 0.40625 0.81250 0.50000 1.0000
392
+ Au Au111 1.0 0.40625 0.87500 0.50000 1.0000
393
+ Au Au112 1.0 0.40625 0.93750 0.50000 1.0000
394
+ Au Au113 1.0 0.46875 0.00000 0.50000 1.0000
395
+ Au Au114 1.0 0.46875 0.06250 0.50000 1.0000
396
+ Au Au115 1.0 0.46875 0.12500 0.50000 1.0000
397
+ Au Au116 1.0 0.46875 0.18750 0.50000 1.0000
398
+ Au Au117 1.0 0.46875 0.25000 0.50000 1.0000
399
+ Au Au118 1.0 0.46875 0.31250 0.50000 1.0000
400
+ Au Au119 1.0 0.46875 0.37500 0.50000 1.0000
401
+ Au Au120 1.0 0.46875 0.43750 0.50000 1.0000
402
+ Au Au121 1.0 0.46875 0.50000 0.50000 1.0000
403
+ Au Au122 1.0 0.46875 0.56250 0.50000 1.0000
404
+ Au Au123 1.0 0.46875 0.62500 0.50000 1.0000
405
+ Au Au124 1.0 0.46875 0.68750 0.50000 1.0000
406
+ Au Au125 1.0 0.46875 0.75000 0.50000 1.0000
407
+ Au Au126 1.0 0.46875 0.81250 0.50000 1.0000
408
+ Au Au127 1.0 0.46875 0.87500 0.50000 1.0000
409
+ Au Au128 1.0 0.46875 0.93750 0.50000 1.0000
410
+ Au Au129 1.0 0.53125 0.00000 0.50000 1.0000
411
+ Au Au130 1.0 0.53125 0.06250 0.50000 1.0000
412
+ Au Au131 1.0 0.53125 0.12500 0.50000 1.0000
413
+ Au Au132 1.0 0.53125 0.18750 0.50000 1.0000
414
+ Au Au133 1.0 0.53125 0.25000 0.50000 1.0000
415
+ Au Au134 1.0 0.53125 0.31250 0.50000 1.0000
416
+ Au Au135 1.0 0.53125 0.37500 0.50000 1.0000
417
+ Au Au136 1.0 0.53125 0.43750 0.50000 1.0000
418
+ Au Au137 1.0 0.53125 0.50000 0.50000 1.0000
419
+ Au Au138 1.0 0.53125 0.56250 0.50000 1.0000
420
+ Au Au139 1.0 0.53125 0.62500 0.50000 1.0000
421
+ Au Au140 1.0 0.53125 0.68750 0.50000 1.0000
422
+ Au Au141 1.0 0.53125 0.75000 0.50000 1.0000
423
+ Au Au142 1.0 0.53125 0.81250 0.50000 1.0000
424
+ Au Au143 1.0 0.53125 0.87500 0.50000 1.0000
425
+ Au Au144 1.0 0.53125 0.93750 0.50000 1.0000
426
+ Au Au145 1.0 0.59375 0.00000 0.50000 1.0000
427
+ Au Au146 1.0 0.59375 0.06250 0.50000 1.0000
428
+ Au Au147 1.0 0.59375 0.12500 0.50000 1.0000
429
+ Au Au148 1.0 0.59375 0.18750 0.50000 1.0000
430
+ Au Au149 1.0 0.59375 0.25000 0.50000 1.0000
431
+ Au Au150 1.0 0.59375 0.31250 0.50000 1.0000
432
+ Au Au151 1.0 0.59375 0.37500 0.50000 1.0000
433
+ Au Au152 1.0 0.59375 0.43750 0.50000 1.0000
434
+ Au Au153 1.0 0.59375 0.50000 0.50000 1.0000
435
+ Au Au154 1.0 0.59375 0.56250 0.50000 1.0000
436
+ Au Au155 1.0 0.59375 0.62500 0.50000 1.0000
437
+ Au Au156 1.0 0.59375 0.68750 0.50000 1.0000
438
+ Au Au157 1.0 0.59375 0.75000 0.50000 1.0000
439
+ Au Au158 1.0 0.59375 0.81250 0.50000 1.0000
440
+ Au Au159 1.0 0.59375 0.87500 0.50000 1.0000
441
+ Au Au160 1.0 0.59375 0.93750 0.50000 1.0000
442
+ Au Au161 1.0 0.65625 0.00000 0.50000 1.0000
443
+ Au Au162 1.0 0.65625 0.06250 0.50000 1.0000
444
+ Au Au163 1.0 0.65625 0.12500 0.50000 1.0000
445
+ Au Au164 1.0 0.65625 0.18750 0.50000 1.0000
446
+ Au Au165 1.0 0.65625 0.25000 0.50000 1.0000
447
+ Au Au166 1.0 0.65625 0.31250 0.50000 1.0000
448
+ Au Au167 1.0 0.65625 0.37500 0.50000 1.0000
449
+ Au Au168 1.0 0.65625 0.43750 0.50000 1.0000
450
+ Au Au169 1.0 0.65625 0.50000 0.50000 1.0000
451
+ Au Au170 1.0 0.65625 0.56250 0.50000 1.0000
452
+ Au Au171 1.0 0.65625 0.62500 0.50000 1.0000
453
+ Au Au172 1.0 0.65625 0.68750 0.50000 1.0000
454
+ Au Au173 1.0 0.65625 0.75000 0.50000 1.0000
455
+ Au Au174 1.0 0.65625 0.81250 0.50000 1.0000
456
+ Au Au175 1.0 0.65625 0.87500 0.50000 1.0000
457
+ Au Au176 1.0 0.65625 0.93750 0.50000 1.0000
458
+ Au Au177 1.0 0.71875 0.00000 0.50000 1.0000
459
+ Au Au178 1.0 0.71875 0.06250 0.50000 1.0000
460
+ Au Au179 1.0 0.71875 0.12500 0.50000 1.0000
461
+ Au Au180 1.0 0.71875 0.18750 0.50000 1.0000
462
+ Au Au181 1.0 0.71875 0.25000 0.50000 1.0000
463
+ Au Au182 1.0 0.71875 0.31250 0.50000 1.0000
464
+ Au Au183 1.0 0.71875 0.37500 0.50000 1.0000
465
+ Au Au184 1.0 0.71875 0.43750 0.50000 1.0000
466
+ Au Au185 1.0 0.71875 0.50000 0.50000 1.0000
467
+ Au Au186 1.0 0.71875 0.56250 0.50000 1.0000
468
+ Au Au187 1.0 0.71875 0.62500 0.50000 1.0000
469
+ Au Au188 1.0 0.71875 0.68750 0.50000 1.0000
470
+ Au Au189 1.0 0.71875 0.75000 0.50000 1.0000
471
+ Au Au190 1.0 0.71875 0.81250 0.50000 1.0000
472
+ Au Au191 1.0 0.71875 0.87500 0.50000 1.0000
473
+ Au Au192 1.0 0.71875 0.93750 0.50000 1.0000
474
+ Au Au193 1.0 0.78125 0.00000 0.50000 1.0000
475
+ Au Au194 1.0 0.78125 0.06250 0.50000 1.0000
476
+ Au Au195 1.0 0.78125 0.12500 0.50000 1.0000
477
+ Au Au196 1.0 0.78125 0.18750 0.50000 1.0000
478
+ Au Au197 1.0 0.78125 0.25000 0.50000 1.0000
479
+ Au Au198 1.0 0.78125 0.31250 0.50000 1.0000
480
+ Au Au199 1.0 0.78125 0.37500 0.50000 1.0000
481
+ Au Au200 1.0 0.78125 0.43750 0.50000 1.0000
482
+ Au Au201 1.0 0.78125 0.50000 0.50000 1.0000
483
+ Au Au202 1.0 0.78125 0.56250 0.50000 1.0000
484
+ Au Au203 1.0 0.78125 0.62500 0.50000 1.0000
485
+ Au Au204 1.0 0.78125 0.68750 0.50000 1.0000
486
+ Au Au205 1.0 0.78125 0.75000 0.50000 1.0000
487
+ Au Au206 1.0 0.78125 0.81250 0.50000 1.0000
488
+ Au Au207 1.0 0.78125 0.87500 0.50000 1.0000
489
+ Au Au208 1.0 0.78125 0.93750 0.50000 1.0000
490
+ Au Au209 1.0 0.84375 0.00000 0.50000 1.0000
491
+ Au Au210 1.0 0.84375 0.06250 0.50000 1.0000
492
+ Au Au211 1.0 0.84375 0.12500 0.50000 1.0000
493
+ Au Au212 1.0 0.84375 0.18750 0.50000 1.0000
494
+ Au Au213 1.0 0.84375 0.25000 0.50000 1.0000
495
+ Au Au214 1.0 0.84375 0.31250 0.50000 1.0000
496
+ Au Au215 1.0 0.84375 0.37500 0.50000 1.0000
497
+ Au Au216 1.0 0.84375 0.43750 0.50000 1.0000
498
+ Au Au217 1.0 0.84375 0.50000 0.50000 1.0000
499
+ Au Au218 1.0 0.84375 0.56250 0.50000 1.0000
500
+ Au Au219 1.0 0.84375 0.62500 0.50000 1.0000
501
+ Au Au220 1.0 0.84375 0.68750 0.50000 1.0000
502
+ Au Au221 1.0 0.84375 0.75000 0.50000 1.0000
503
+ Au Au222 1.0 0.84375 0.81250 0.50000 1.0000
504
+ Au Au223 1.0 0.84375 0.87500 0.50000 1.0000
505
+ Au Au224 1.0 0.84375 0.93750 0.50000 1.0000
506
+ Au Au225 1.0 0.90625 0.00000 0.50000 1.0000
507
+ Au Au226 1.0 0.90625 0.06250 0.50000 1.0000
508
+ Au Au227 1.0 0.90625 0.12500 0.50000 1.0000
509
+ Au Au228 1.0 0.90625 0.18750 0.50000 1.0000
510
+ Au Au229 1.0 0.90625 0.25000 0.50000 1.0000
511
+ Au Au230 1.0 0.90625 0.31250 0.50000 1.0000
512
+ Au Au231 1.0 0.90625 0.37500 0.50000 1.0000
513
+ Au Au232 1.0 0.90625 0.43750 0.50000 1.0000
514
+ Au Au233 1.0 0.90625 0.50000 0.50000 1.0000
515
+ Au Au234 1.0 0.90625 0.56250 0.50000 1.0000
516
+ Au Au235 1.0 0.90625 0.62500 0.50000 1.0000
517
+ Au Au236 1.0 0.90625 0.68750 0.50000 1.0000
518
+ Au Au237 1.0 0.90625 0.75000 0.50000 1.0000
519
+ Au Au238 1.0 0.90625 0.81250 0.50000 1.0000
520
+ Au Au239 1.0 0.90625 0.87500 0.50000 1.0000
521
+ Au Au240 1.0 0.90625 0.93750 0.50000 1.0000
522
+ Au Au241 1.0 0.96875 0.00000 0.50000 1.0000
523
+ Au Au242 1.0 0.96875 0.06250 0.50000 1.0000
524
+ Au Au243 1.0 0.96875 0.12500 0.50000 1.0000
525
+ Au Au244 1.0 0.96875 0.18750 0.50000 1.0000
526
+ Au Au245 1.0 0.96875 0.25000 0.50000 1.0000
527
+ Au Au246 1.0 0.96875 0.31250 0.50000 1.0000
528
+ Au Au247 1.0 0.96875 0.37500 0.50000 1.0000
529
+ Au Au248 1.0 0.96875 0.43750 0.50000 1.0000
530
+ Au Au249 1.0 0.96875 0.50000 0.50000 1.0000
531
+ Au Au250 1.0 0.96875 0.56250 0.50000 1.0000
532
+ Au Au251 1.0 0.96875 0.62500 0.50000 1.0000
533
+ Au Au252 1.0 0.96875 0.68750 0.50000 1.0000
534
+ Au Au253 1.0 0.96875 0.75000 0.50000 1.0000
535
+ Au Au254 1.0 0.96875 0.81250 0.50000 1.0000
536
+ Au Au255 1.0 0.96875 0.87500 0.50000 1.0000
537
+ Au Au256 1.0 0.96875 0.93750 0.50000 1.0000
538
+ O O1 1.0 0.00000 0.04610 0.60949 1.0000
539
+ O O2 1.0 0.00000 0.10860 0.60949 1.0000
540
+ O O3 1.0 0.00000 0.17110 0.60949 1.0000
541
+ O O4 1.0 0.00000 0.23360 0.60949 1.0000
542
+ O O5 1.0 0.00000 0.29610 0.60949 1.0000
543
+ O O6 1.0 0.00000 0.35860 0.60949 1.0000
544
+ O O7 1.0 0.00000 0.42110 0.60949 1.0000
545
+ O O8 1.0 0.00000 0.48360 0.60949 1.0000
546
+ O O9 1.0 0.00000 0.54610 0.60949 1.0000
547
+ O O10 1.0 0.00000 0.60860 0.60949 1.0000
548
+ O O11 1.0 0.00000 0.67110 0.60949 1.0000
549
+ O O12 1.0 0.00000 0.73360 0.60949 1.0000
550
+ O O13 1.0 0.00000 0.79610 0.60949 1.0000
551
+ O O14 1.0 0.00000 0.85860 0.60949 1.0000
552
+ O O15 1.0 0.00000 0.92110 0.60949 1.0000
553
+ O O16 1.0 0.00000 0.98360 0.60949 1.0000
554
+ O O17 1.0 0.06250 0.04610 0.60949 1.0000
555
+ O O18 1.0 0.06250 0.10860 0.60949 1.0000
556
+ O O19 1.0 0.06250 0.17110 0.60949 1.0000
557
+ O O20 1.0 0.06250 0.23360 0.60949 1.0000
558
+ O O21 1.0 0.06250 0.29610 0.60949 1.0000
559
+ O O22 1.0 0.06250 0.35860 0.60949 1.0000
560
+ O O23 1.0 0.06250 0.42110 0.60949 1.0000
561
+ O O24 1.0 0.06250 0.48360 0.60949 1.0000
562
+ O O25 1.0 0.06250 0.54610 0.60949 1.0000
563
+ O O26 1.0 0.06250 0.60860 0.60949 1.0000
564
+ O O27 1.0 0.06250 0.67110 0.60949 1.0000
565
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tier3/cif_file/orthogonal_2dm-4334_supercell_16x16x1.cif ADDED
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1
+ data_image0
2
+ _chemical_formula_structural Cu256Ag256O512
3
+ _chemical_formula_sum "Cu256 Ag256 O512"
4
+ _cell_length_a 44.6485
5
+ _cell_length_b 98.1754
6
+ _cell_length_c 5.07227
7
+ _cell_angle_alpha 90
8
+ _cell_angle_beta 90
9
+ _cell_angle_gamma 90
10
+
11
+ _space_group_name_H-M_alt "P 1"
12
+ _space_group_IT_number 1
13
+
14
+ loop_
15
+ _space_group_symop_operation_xyz
16
+ 'x, y, z'
17
+
18
+ loop_
19
+ _atom_site_type_symbol
20
+ _atom_site_label
21
+ _atom_site_symmetry_multiplicity
22
+ _atom_site_fract_x
23
+ _atom_site_fract_y
24
+ _atom_site_fract_z
25
+ _atom_site_occupancy
26
+ Cu Cu1 1.0 0.00000 0.05369 0.50000 1.0000
27
+ Cu Cu2 1.0 0.00000 0.11619 0.50000 1.0000
28
+ Cu Cu3 1.0 0.00000 0.17869 0.50000 1.0000
29
+ Cu Cu4 1.0 0.00000 0.24119 0.50000 1.0000
30
+ Cu Cu5 1.0 0.00000 0.30369 0.50000 1.0000
31
+ Cu Cu6 1.0 0.00000 0.36619 0.50000 1.0000
32
+ Cu Cu7 1.0 0.00000 0.42869 0.50000 1.0000
33
+ Cu Cu8 1.0 0.00000 0.49119 0.50000 1.0000
34
+ Cu Cu9 1.0 0.00000 0.55369 0.50000 1.0000
35
+ Cu Cu10 1.0 0.00000 0.61619 0.50000 1.0000
36
+ Cu Cu11 1.0 0.00000 0.67869 0.50000 1.0000
37
+ Cu Cu12 1.0 0.00000 0.74119 0.50000 1.0000
38
+ Cu Cu13 1.0 0.00000 0.80369 0.50000 1.0000
39
+ Cu Cu14 1.0 0.00000 0.86619 0.50000 1.0000
40
+ Cu Cu15 1.0 0.00000 0.92869 0.50000 1.0000
41
+ Cu Cu16 1.0 0.00000 0.99119 0.50000 1.0000
42
+ Cu Cu17 1.0 0.06250 0.05369 0.50000 1.0000
43
+ Cu Cu18 1.0 0.06250 0.11619 0.50000 1.0000
44
+ Cu Cu19 1.0 0.06250 0.17869 0.50000 1.0000
45
+ Cu Cu20 1.0 0.06250 0.24119 0.50000 1.0000
46
+ Cu Cu21 1.0 0.06250 0.30369 0.50000 1.0000
47
+ Cu Cu22 1.0 0.06250 0.36619 0.50000 1.0000
48
+ Cu Cu23 1.0 0.06250 0.42869 0.50000 1.0000
49
+ Cu Cu24 1.0 0.06250 0.49119 0.50000 1.0000
50
+ Cu Cu25 1.0 0.06250 0.55369 0.50000 1.0000
51
+ Cu Cu26 1.0 0.06250 0.61619 0.50000 1.0000
52
+ Cu Cu27 1.0 0.06250 0.67869 0.50000 1.0000
53
+ Cu Cu28 1.0 0.06250 0.74119 0.50000 1.0000
54
+ Cu Cu29 1.0 0.06250 0.80369 0.50000 1.0000
55
+ Cu Cu30 1.0 0.06250 0.86619 0.50000 1.0000
56
+ Cu Cu31 1.0 0.06250 0.92869 0.50000 1.0000
57
+ Cu Cu32 1.0 0.06250 0.99119 0.50000 1.0000
58
+ Cu Cu33 1.0 0.12500 0.05369 0.50000 1.0000
59
+ Cu Cu34 1.0 0.12500 0.11619 0.50000 1.0000
60
+ Cu Cu35 1.0 0.12500 0.17869 0.50000 1.0000
61
+ Cu Cu36 1.0 0.12500 0.24119 0.50000 1.0000
62
+ Cu Cu37 1.0 0.12500 0.30369 0.50000 1.0000
63
+ Cu Cu38 1.0 0.12500 0.36619 0.50000 1.0000
64
+ Cu Cu39 1.0 0.12500 0.42869 0.50000 1.0000
65
+ Cu Cu40 1.0 0.12500 0.49119 0.50000 1.0000
66
+ Cu Cu41 1.0 0.12500 0.55369 0.50000 1.0000
67
+ Cu Cu42 1.0 0.12500 0.61619 0.50000 1.0000
68
+ Cu Cu43 1.0 0.12500 0.67869 0.50000 1.0000
69
+ Cu Cu44 1.0 0.12500 0.74119 0.50000 1.0000
70
+ Cu Cu45 1.0 0.12500 0.80369 0.50000 1.0000
71
+ Cu Cu46 1.0 0.12500 0.86619 0.50000 1.0000
72
+ Cu Cu47 1.0 0.12500 0.92869 0.50000 1.0000
73
+ Cu Cu48 1.0 0.12500 0.99119 0.50000 1.0000
74
+ Cu Cu49 1.0 0.18750 0.05369 0.50000 1.0000
75
+ Cu Cu50 1.0 0.18750 0.11619 0.50000 1.0000
76
+ Cu Cu51 1.0 0.18750 0.17869 0.50000 1.0000
77
+ Cu Cu52 1.0 0.18750 0.24119 0.50000 1.0000
78
+ Cu Cu53 1.0 0.18750 0.30369 0.50000 1.0000
79
+ Cu Cu54 1.0 0.18750 0.36619 0.50000 1.0000
80
+ Cu Cu55 1.0 0.18750 0.42869 0.50000 1.0000
81
+ Cu Cu56 1.0 0.18750 0.49119 0.50000 1.0000
82
+ Cu Cu57 1.0 0.18750 0.55369 0.50000 1.0000
83
+ Cu Cu58 1.0 0.18750 0.61619 0.50000 1.0000
84
+ Cu Cu59 1.0 0.18750 0.67869 0.50000 1.0000
85
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+ _chemical_formula_sum "Cu256 Te256 O1024"
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121
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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196
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197
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198
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199
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200
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201
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202
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203
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206
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207
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216
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217
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218
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219
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220
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221
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222
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223
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224
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225
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226
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227
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228
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229
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232
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234
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236
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238
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239
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241
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242
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245
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251
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253
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254
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255
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257
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259
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260
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264
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271
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272
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275
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283
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284
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313
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314
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317
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318
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319
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329
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330
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The diff for this file is too large to render. See raw diff
 
tier3/cif_file/orthogonal_2dm-4693_supercell_12x12x1.cif ADDED
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tier3/cif_file/orthogonal_2dm-4750_supercell_16x16x1.cif ADDED
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tier3/cif_file/orthogonal_2dm-4757_supercell_12x12x1.cif ADDED
The diff for this file is too large to render. See raw diff
 
tier3/cif_file/orthogonal_2dm-4803_supercell_12x12x1.cif ADDED
The diff for this file is too large to render. See raw diff