element(s): ['Mg', 'Zn'] AFLOW prototype label: A4B7_mC110_12_10i_ae8i4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.6636', '0.2019553', '0.54939291', '77.5107', '0.17816533', '0.17523342', '0.16079703', '0.75217891', '0.35822037', '0.92357174', '0.12497937', '0.40020413', '0.035204103', '0.78640775', '0.48431242', '0.89702341', '0.44226826', '0.54627132', '0.0073984775', '0.59486214', '0.21432065', '0.52636464', '0.30408265', '0.14787228', '0.07816571', '0.092568922', '0.48150059', '0.32201734', '0.33031753', '0.5364631', '0.3495426', '0.71359997', '0.40230831', '0.23213472', '0.31166746', '0.36037135', '0.25850498', '0.83801979', '0.16859687', '0.96499405', '0.56934975', '0.25163966', '0.25351579', '0.73241639', '0.25395507', '0.32487592', '0.6068316', '0.25903031', '0.60199354', '0.58764822', '0.24529868', '0.92773531'] model name: EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.82183467 0. 0.82476658] [0.83920297 0. 0.24782109] [0.64177963 0. 0.07642826] [0.87502063 0. 0.59979587] [0.9647959 0. 0.21359225] [0.51568758 0. 0.10297659] [0.55773174 0. 0.45372868] [0.99260152 0. 0.40513786] [0.78567935 0. 0.47363536] [0.69591735 0. 0.85212772] [0. 0. 0. ] [0.25 0.25 0. ] [0.92183429 0. 0.90743108] [0.51849941 0. 0.67798266] [0.66968247 0. 0.4635369 ] [0.6504574 0. 0.28640003] [0.59769169 0. 0.76786528] [0.68833254 0. 0.63962865] [0.74149502 0. 0.16198021] [0.83140313 0. 0.03500595] [0.93065025 0.75163966 0.74648421] [0.76758361 0.75395507 0.67512408] [0.8931684 0.75903031 0.39800646] [0.91235178 0.74529868 0.07226469]] spacegroup = 12 cell = [[25.6636, 0, 0], [0, 5.1829, 0], [3.0490979875493, 0, 13.765757582579]] ========================================= Step Time Energy fmax BFGS: 0 18:28:41 -151.482735 0.1253 BFGS: 1 18:28:41 -151.489027 0.1066 BFGS: 2 18:28:41 -151.512509 0.0535 BFGS: 3 18:28:41 -151.513973 0.0501 BFGS: 4 18:28:41 -151.525946 0.0416 BFGS: 5 18:28:41 -151.527062 0.0414 BFGS: 6 18:28:41 -151.527996 0.0411 BFGS: 7 18:28:41 -151.529034 0.0410 BFGS: 8 18:28:41 -151.530208 0.0409 BFGS: 9 18:28:41 -151.530837 0.0410 BFGS: 10 18:28:41 -151.531195 0.0411 BFGS: 11 18:28:41 -151.531626 0.0410 BFGS: 12 18:28:41 -151.532415 0.0407 BFGS: 13 18:28:41 -151.533485 0.0400 BFGS: 14 18:28:41 -151.534447 0.0389 BFGS: 15 18:28:41 -151.535058 0.0381 BFGS: 16 18:28:42 -151.535564 0.0375 BFGS: 17 18:28:42 -151.536248 0.0368 BFGS: 18 18:28:42 -151.537077 0.0360 BFGS: 19 18:28:42 -151.537736 0.0353 BFGS: 20 18:28:42 -151.538127 0.0349 BFGS: 21 18:28:42 -151.538466 0.0345 BFGS: 22 18:28:42 -151.538948 0.0337 BFGS: 23 18:28:42 -151.539493 0.0325 BFGS: 24 18:28:42 -151.539861 0.0314 BFGS: 25 18:28:42 -151.540039 0.0308 BFGS: 26 18:28:42 -151.540192 0.0304 BFGS: 27 18:28:42 -151.540458 0.0297 BFGS: 28 18:28:42 -151.540853 0.0284 BFGS: 29 18:28:42 -151.541262 0.0269 BFGS: 30 18:28:42 -151.541547 0.0291 BFGS: 31 18:28:42 -151.541771 0.0278 BFGS: 32 18:28:42 -151.542085 0.0238 BFGS: 33 18:28:42 -151.542567 0.0220 BFGS: 34 18:28:42 -151.543104 0.0198 BFGS: 35 18:28:42 -151.543498 0.0206 BFGS: 36 18:28:42 -151.543769 0.0194 BFGS: 37 18:28:42 -151.544077 0.0185 BFGS: 38 18:28:42 -151.544523 0.0193 BFGS: 39 18:28:42 -151.544993 0.0174 BFGS: 40 18:28:42 -151.545313 0.0157 BFGS: 41 18:28:42 -151.545511 0.0165 BFGS: 42 18:28:42 -151.545718 0.0160 BFGS: 43 18:28:42 -151.545993 0.0181 BFGS: 44 18:28:42 -151.546240 0.0158 BFGS: 45 18:28:42 -151.546377 0.0146 BFGS: 46 18:28:42 -151.546453 0.0147 BFGS: 47 18:28:42 -151.546542 0.0149 BFGS: 48 18:28:42 -151.546661 0.0150 BFGS: 49 18:28:42 -151.546773 0.0151 BFGS: 50 18:28:42 -151.546850 0.0151 BFGS: 51 18:28:42 -151.546918 0.0149 BFGS: 52 18:28:42 -151.547015 0.0145 BFGS: 53 18:28:42 -151.547148 0.0140 BFGS: 54 18:28:42 -151.547271 0.0134 BFGS: 55 18:28:42 -151.547343 0.0131 BFGS: 56 18:28:42 -151.547394 0.0130 BFGS: 57 18:28:43 -151.547470 0.0128 BFGS: 58 18:28:43 -151.547600 0.0124 BFGS: 59 18:28:43 -151.547758 0.0117 BFGS: 60 18:28:43 -151.547872 0.0111 BFGS: 61 18:28:43 -151.547928 0.0107 BFGS: 62 18:28:43 -151.547974 0.0104 BFGS: 63 18:28:43 -151.548051 0.0100 BFGS: 64 18:28:43 -151.548160 0.0094 BFGS: 65 18:28:43 -151.548260 0.0087 BFGS: 66 18:28:43 -151.548317 0.0083 BFGS: 67 18:28:43 -151.548357 0.0087 BFGS: 68 18:28:43 -151.548419 0.0100 BFGS: 69 18:28:43 -151.548535 0.0100 BFGS: 70 18:28:43 -151.548701 0.0097 BFGS: 71 18:28:43 -151.548846 0.0095 BFGS: 72 18:28:43 -151.548924 0.0073 BFGS: 73 18:28:43 -151.548973 0.0082 BFGS: 74 18:28:43 -151.549041 0.0083 BFGS: 75 18:28:43 -151.549139 0.0067 BFGS: 76 18:28:43 -151.549225 0.0053 BFGS: 77 18:28:43 -151.549263 0.0053 BFGS: 78 18:28:43 -151.549276 0.0046 BFGS: 79 18:28:43 -151.549286 0.0035 BFGS: 80 18:28:43 -151.549301 0.0025 BFGS: 81 18:28:43 -151.549314 0.0022 BFGS: 82 18:28:43 -151.549321 0.0030 BFGS: 83 18:28:43 -151.549324 0.0029 BFGS: 84 18:28:43 -151.549328 0.0024 BFGS: 85 18:28:43 -151.549335 0.0026 BFGS: 86 18:28:43 -151.549340 0.0019 BFGS: 87 18:28:43 -151.549343 0.0013 BFGS: 88 18:28:43 -151.549345 0.0012 BFGS: 89 18:28:43 -151.549346 0.0012 BFGS: 90 18:28:43 -151.549349 0.0012 BFGS: 91 18:28:43 -151.549352 0.0017 BFGS: 92 18:28:43 -151.549354 0.0017 BFGS: 93 18:28:43 -151.549356 0.0012 BFGS: 94 18:28:43 -151.549357 0.0012 BFGS: 95 18:28:43 -151.549359 0.0011 BFGS: 96 18:28:43 -151.549360 0.0011 BFGS: 97 18:28:43 -151.549361 0.0011 BFGS: 98 18:28:44 -151.549362 0.0011 BFGS: 99 18:28:44 -151.549362 0.0011 BFGS: 100 18:28:44 -151.549363 0.0011 BFGS: 101 18:28:44 -151.549364 0.0011 BFGS: 102 18:28:44 -151.549365 0.0011 BFGS: 103 18:28:44 -151.549365 0.0011 BFGS: 104 18:28:44 -151.549365 0.0011 BFGS: 105 18:28:44 -151.549366 0.0011 BFGS: 106 18:28:44 -151.549367 0.0010 BFGS: 107 18:28:44 -151.549367 0.0010 BFGS: 108 18:28:44 -151.549368 0.0010 BFGS: 109 18:28:44 -151.549368 0.0009 BFGS: 110 18:28:44 -151.549369 0.0011 BFGS: 111 18:28:44 -151.549370 0.0011 BFGS: 112 18:28:44 -151.549372 0.0010 BFGS: 113 18:28:44 -151.549373 0.0008 BFGS: 114 18:28:44 -151.549374 0.0008 BFGS: 115 18:28:44 -151.549375 0.0009 BFGS: 116 18:28:44 -151.549376 0.0010 BFGS: 117 18:28:44 -151.549377 0.0011 BFGS: 118 18:28:44 -151.549379 0.0009 BFGS: 119 18:28:44 -151.549380 0.0008 BFGS: 120 18:28:44 -151.549381 0.0008 BFGS: 121 18:28:44 -151.549381 0.0008 BFGS: 122 18:28:44 -151.549382 0.0007 BFGS: 123 18:28:44 -151.549383 0.0008 BFGS: 124 18:28:44 -151.549384 0.0009 BFGS: 125 18:28:44 -151.549385 0.0008 BFGS: 126 18:28:44 -151.549385 0.0007 BFGS: 127 18:28:44 -151.549386 0.0006 BFGS: 128 18:28:44 -151.549386 0.0007 BFGS: 129 18:28:44 -151.549387 0.0011 BFGS: 130 18:28:44 -151.549388 0.0012 BFGS: 131 18:28:44 -151.549389 0.0010 BFGS: 132 18:28:44 -151.549389 0.0007 BFGS: 133 18:28:44 -151.549389 0.0005 BFGS: 134 18:28:44 -151.549390 0.0005 BFGS: 135 18:28:44 -151.549390 0.0006 BFGS: 136 18:28:44 -151.549390 0.0004 BFGS: 137 18:28:44 -151.549390 0.0003 BFGS: 138 18:28:44 -151.549390 0.0003 BFGS: 139 18:28:45 -151.549391 0.0002 BFGS: 140 18:28:45 -151.549391 0.0002 BFGS: 141 18:28:45 -151.549391 0.0002 BFGS: 142 18:28:45 -151.549391 0.0002 BFGS: 143 18:28:45 -151.549391 0.0001 BFGS: 144 18:28:45 -151.549391 0.0001 BFGS: 145 18:28:45 -151.549391 0.0001 BFGS: 146 18:28:45 -151.549391 0.0001 BFGS: 147 18:28:45 -151.549391 0.0001 BFGS: 148 18:28:45 -151.549391 0.0000 BFGS: 149 18:28:45 -151.549391 0.0001 BFGS: 150 18:28:45 -151.549391 0.0000 BFGS: 151 18:28:45 -151.549391 0.0000 BFGS: 152 18:28:45 -151.549391 0.0000 BFGS: 153 18:28:45 -151.549391 0.0000 BFGS: 154 18:28:45 -151.549391 0.0000 BFGS: 155 18:28:45 -151.549391 0.0000 BFGS: 156 18:28:45 -151.549391 0.0000 BFGS: 157 18:28:45 -151.549391 0.0000 BFGS: 158 18:28:45 -151.549391 0.0000 BFGS: 159 18:28:45 -151.549391 0.0000 BFGS: 160 18:28:45 -151.549391 0.0000 BFGS: 161 18:28:45 -151.549391 0.0000 BFGS: 162 18:28:45 -151.549391 0.0000 BFGS: 163 18:28:45 -151.549391 0.0000 BFGS: 164 18:28:45 -151.549391 0.0000 BFGS: 165 18:28:45 -151.549391 0.0000 BFGS: 166 18:28:45 -151.549391 0.0000 BFGS: 167 18:28:45 -151.549391 0.0000 BFGS: 168 18:28:45 -151.549391 0.0000 BFGS: 169 18:28:45 -151.549391 0.0000 BFGS: 170 18:28:45 -151.549391 0.0000 BFGS: 171 18:28:45 -151.549391 0.0000 BFGS: 172 18:28:45 -151.549391 0.0000 BFGS: 173 18:28:45 -151.549391 0.0000 BFGS: 174 18:28:45 -151.549391 0.0000 BFGS: 175 18:28:45 -151.549391 0.0000 BFGS: 176 18:28:45 -151.549391 0.0000 BFGS: 177 18:28:45 -151.549391 0.0000 BFGS: 178 18:28:45 -151.549391 0.0000 BFGS: 179 18:28:45 -151.549391 0.0000 BFGS: 180 18:28:46 -151.549391 0.0000 BFGS: 181 18:28:46 -151.549391 0.0000 BFGS: 182 18:28:46 -151.549391 0.0000 BFGS: 183 18:28:46 -151.549391 0.0000 BFGS: 184 18:28:46 -151.549391 0.0000 BFGS: 185 18:28:46 -151.549391 0.0000 BFGS: 186 18:28:46 -151.549391 0.0000 BFGS: 187 18:28:46 -151.549391 0.0000 BFGS: 188 18:28:46 -151.549391 0.0000 BFGS: 189 18:28:46 -151.549391 0.0000 BFGS: 190 18:28:46 -151.549391 0.0000 BFGS: 191 18:28:46 -151.549391 0.0000 BFGS: 192 18:28:46 -151.549391 0.0000 BFGS: 193 18:28:46 -151.549391 0.0000 BFGS: 194 18:28:46 -151.549391 0.0000 BFGS: 195 18:28:46 -151.549391 0.0000 BFGS: 196 18:28:46 -151.549391 0.0000 BFGS: 197 18:28:46 -151.549391 0.0000 BFGS: 198 18:28:46 -151.549391 0.0000 BFGS: 199 18:28:46 -151.549391 0.0000 BFGS: 200 18:28:46 -151.549391 0.0000 BFGS: 201 18:28:46 -151.549391 0.0000 BFGS: 202 18:28:46 -151.549391 0.0000 BFGS: 203 18:28:46 -151.549391 0.0000 BFGS: 204 18:28:46 -151.549391 0.0000 BFGS: 205 18:28:46 -151.549391 0.0000 BFGS: 206 18:28:46 -151.549391 0.0000 BFGS: 207 18:28:46 -151.549391 0.0000 BFGS: 208 18:28:46 -151.549391 0.0000 BFGS: 209 18:28:46 -151.549391 0.0000 BFGS: 210 18:28:46 -151.549391 0.0000 BFGS: 211 18:28:46 -151.549391 0.0000 BFGS: 212 18:28:46 -151.549391 0.0000 BFGS: 213 18:28:46 -151.549391 0.0000 BFGS: 214 18:28:46 -151.549391 0.0000 BFGS: 215 18:28:46 -151.549391 0.0000 BFGS: 216 18:28:46 -151.549391 0.0000 BFGS: 217 18:28:46 -151.549391 0.0000 BFGS: 218 18:28:46 -151.549391 0.0000 BFGS: 219 18:28:46 -151.549391 0.0000 BFGS: 220 18:28:46 -151.549391 0.0000 BFGS: 221 18:28:47 -151.549391 0.0000 BFGS: 222 18:28:47 -151.549391 0.0000 BFGS: 223 18:28:47 -151.549391 0.0000 BFGS: 224 18:28:47 -151.549391 0.0000 BFGS: 225 18:28:47 -151.549391 0.0000 BFGS: 226 18:28:47 -151.549391 0.0000 BFGS: 227 18:28:47 -151.549391 0.0000 BFGS: 228 18:28:47 -151.549391 0.0000 BFGS: 229 18:28:47 -151.549391 0.0000 BFGS: 230 18:28:47 -151.549391 0.0000 BFGS: 231 18:28:47 -151.549391 0.0000 BFGS: 232 18:28:47 -151.549391 0.0000 BFGS: 233 18:28:47 -151.549391 0.0000 BFGS: 234 18:28:47 -151.549391 0.0000 BFGS: 235 18:28:47 -151.549391 0.0000 BFGS: 236 18:28:47 -151.549391 0.0000 BFGS: 237 18:28:47 -151.549391 0.0000 BFGS: 238 18:28:47 -151.549391 0.0000 BFGS: 239 18:28:47 -151.549391 0.0000 BFGS: 240 18:28:47 -151.549391 0.0000 BFGS: 241 18:28:47 -151.549391 0.0000 BFGS: 242 18:28:47 -151.549391 0.0000 BFGS: 243 18:28:47 -151.549391 0.0000 BFGS: 244 18:28:47 -151.549391 0.0000 BFGS: 245 18:28:47 -151.549391 0.0000 BFGS: 246 18:28:47 -151.549391 0.0000 BFGS: 247 18:28:47 -151.549391 0.0000 BFGS: 248 18:28:47 -151.549391 0.0000 BFGS: 249 18:28:47 -151.549391 0.0000 BFGS: 250 18:28:47 -151.549391 0.0000 BFGS: 251 18:28:47 -151.549391 0.0000 BFGS: 252 18:28:47 -151.549391 0.0000 BFGS: 253 18:28:47 -151.549391 0.0000 BFGS: 254 18:28:47 -151.549391 0.0000 BFGS: 255 18:28:47 -151.549391 0.0000 BFGS: 256 18:28:47 -151.549391 0.0000 BFGS: 257 18:28:47 -151.549391 0.0000 BFGS: 258 18:28:47 -151.549391 0.0000 BFGS: 259 18:28:47 -151.549391 0.0000 BFGS: 260 18:28:47 -151.549391 0.0000 BFGS: 261 18:28:47 -151.549391 0.0000 BFGS: 262 18:28:48 -151.549391 0.0000 BFGS: 263 18:28:48 -151.549391 0.0000 BFGS: 264 18:28:48 -151.549391 0.0000 BFGS: 265 18:28:48 -151.549391 0.0000 BFGS: 266 18:28:48 -151.549391 0.0000 BFGS: 267 18:28:48 -151.549391 0.0000 BFGS: 268 18:28:48 -151.549391 0.0000 BFGS: 269 18:28:48 -151.549391 0.0000 BFGS: 270 18:28:48 -151.549391 0.0000 BFGS: 271 18:28:48 -151.549391 0.0000 BFGS: 272 18:28:48 -151.549391 0.0000 BFGS: 273 18:28:48 -151.549391 0.0000 BFGS: 274 18:28:48 -151.549391 0.0000 BFGS: 275 18:28:48 -151.549391 0.0000 BFGS: 276 18:28:48 -151.549391 0.0000 BFGS: 277 18:28:48 -151.549391 0.0000 BFGS: 278 18:28:48 -151.549391 0.0000 BFGS: 279 18:28:48 -151.549391 0.0000 BFGS: 280 18:28:48 -151.549391 0.0000 BFGS: 281 18:28:48 -151.549391 0.0000 BFGS: 282 18:28:48 -151.549391 0.0000 BFGS: 283 18:28:48 -151.549391 0.0000 BFGS: 284 18:28:48 -151.549391 0.0000 BFGS: 285 18:28:48 -151.549391 0.0000 BFGS: 286 18:28:48 -151.549391 0.0000 BFGS: 287 18:28:48 -151.549391 0.0000 BFGS: 288 18:28:48 -151.549391 0.0000 BFGS: 289 18:28:48 -151.549391 0.0000 BFGS: 290 18:28:48 -151.549391 0.0000 BFGS: 291 18:28:48 -151.549391 0.0000 BFGS: 292 18:28:48 -151.549391 0.0000 BFGS: 293 18:28:48 -151.549391 0.0000 BFGS: 294 18:28:48 -151.549391 0.0000 BFGS: 295 18:28:48 -151.549391 0.0000 BFGS: 296 18:28:48 -151.549391 0.0000 BFGS: 297 18:28:48 -151.549391 0.0000 BFGS: 298 18:28:48 -151.549391 0.0000 BFGS: 299 18:28:48 -151.549391 0.0000 BFGS: 300 18:28:48 -151.549391 0.0000 BFGS: 301 18:28:49 -151.549391 0.0000 BFGS: 302 18:28:49 -151.549391 0.0000 BFGS: 303 18:28:49 -151.549391 0.0000 BFGS: 304 18:28:49 -151.549391 0.0000 BFGS: 305 18:28:49 -151.549391 0.0000 BFGS: 306 18:28:49 -151.549391 0.0000 BFGS: 307 18:28:49 -151.549391 0.0000 BFGS: 308 18:28:49 -151.549391 0.0000 BFGS: 309 18:28:49 -151.549391 0.0000 BFGS: 310 18:28:49 -151.549391 0.0000 BFGS: 311 18:28:49 -151.549391 0.0000 BFGS: 312 18:28:49 -151.549391 0.0000 BFGS: 313 18:28:49 -151.549391 0.0000 BFGS: 314 18:28:49 -151.549391 0.0000 BFGS: 315 18:28:49 -151.549391 0.0000 BFGS: 316 18:28:49 -151.549391 0.0000 BFGS: 317 18:28:49 -151.549391 0.0000 BFGS: 318 18:28:49 -151.549391 0.0000 BFGS: 319 18:28:49 -151.549391 0.0000 BFGS: 320 18:28:49 -151.549391 0.0000 BFGS: 321 18:28:49 -151.549391 0.0000 BFGS: 322 18:28:49 -151.549391 0.0000 BFGS: 323 18:28:49 -151.549391 0.0000 BFGS: 324 18:28:49 -151.549391 0.0000 BFGS: 325 18:28:49 -151.549391 0.0000 BFGS: 326 18:28:49 -151.549391 0.0000 BFGS: 327 18:28:49 -151.549391 0.0000 BFGS: 328 18:28:49 -151.549391 0.0000 BFGS: 329 18:28:49 -151.549391 0.0000 BFGS: 330 18:28:49 -151.549391 0.0000 BFGS: 331 18:28:49 -151.549391 0.0000 BFGS: 332 18:28:49 -151.549391 0.0000 BFGS: 333 18:28:49 -151.549391 0.0000 BFGS: 334 18:28:49 -151.549391 0.0000 BFGS: 335 18:28:49 -151.549391 0.0000 BFGS: 336 18:28:49 -151.549391 0.0000 BFGS: 337 18:28:49 -151.549391 0.0000 BFGS: 338 18:28:49 -151.549391 0.0000 BFGS: 339 18:28:49 -151.549391 0.0000 BFGS: 340 18:28:50 -151.549391 0.0000 BFGS: 341 18:28:50 -151.549391 0.0000 Minimization converged after 341 steps. Maximum force component: 9.844504033909236e-09 eV/Angstrom Maximum stress component: 3.510297787840674e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[8.22843515e-01 0.00000000e+00 8.22938953e-01] [1.77156485e-01 0.00000000e+00 1.77061047e-01] [3.22843515e-01 5.00000000e-01 8.22938953e-01] [6.77156485e-01 5.00000000e-01 1.77061047e-01] [8.39661243e-01 0.00000000e+00 2.46743292e-01] [1.60338757e-01 0.00000000e+00 7.53256708e-01] [3.39661243e-01 5.00000000e-01 2.46743292e-01] [6.60338757e-01 5.00000000e-01 7.53256708e-01] [6.41172507e-01 0.00000000e+00 7.91104049e-02] [3.58827493e-01 2.97248519e-34 9.20889595e-01] [1.41172507e-01 5.00000000e-01 7.91104049e-02] [8.58827493e-01 5.00000000e-01 9.20889595e-01] [8.75850501e-01 0.00000000e+00 5.96155735e-01] [1.24149499e-01 1.48624259e-34 4.03844265e-01] [3.75850501e-01 5.00000000e-01 5.96155735e-01] [6.24149499e-01 5.00000000e-01 4.03844265e-01] [9.64937143e-01 0.00000000e+00 2.13253110e-01] [3.50628574e-02 1.48624259e-33 7.86746890e-01] [4.64937143e-01 5.00000000e-01 2.13253110e-01] [5.35062857e-01 5.00000000e-01 7.86746890e-01] [5.14671206e-01 0.00000000e+00 1.04232657e-01] [4.85328794e-01 0.00000000e+00 8.95767343e-01] [1.46712063e-02 5.00000000e-01 1.04232657e-01] [9.85328794e-01 5.00000000e-01 8.95767343e-01] [5.57951504e-01 0.00000000e+00 4.52819774e-01] [4.42048496e-01 0.00000000e+00 5.47180226e-01] [5.79515044e-02 5.00000000e-01 4.52819774e-01] [9.42048496e-01 5.00000000e-01 5.47180226e-01] [9.91094474e-01 0.00000000e+00 4.05721684e-01] [8.90552597e-03 1.18899407e-33 5.94278316e-01] [4.91094474e-01 5.00000000e-01 4.05721684e-01] [5.08905526e-01 5.00000000e-01 5.94278316e-01] [7.85869220e-01 0.00000000e+00 4.74397781e-01] [2.14130780e-01 0.00000000e+00 5.25602219e-01] [2.85869220e-01 5.00000000e-01 4.74397781e-01] [7.14130780e-01 5.00000000e-01 5.25602219e-01] [6.95815347e-01 0.00000000e+00 8.52109858e-01] [3.04184653e-01 2.22936389e-34 1.47890142e-01] [1.95815347e-01 5.00000000e-01 8.52109858e-01] [8.04184653e-01 5.00000000e-01 1.47890142e-01] [1.15211399e-16 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [2.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 7.50000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 1.00000000e+00] [9.22427880e-01 0.00000000e+00 9.03932751e-01] [7.75721198e-02 7.43121296e-35 9.60672490e-02] [4.22427880e-01 5.00000000e-01 9.03932751e-01] [5.77572120e-01 5.00000000e-01 9.60672490e-02] [5.18900816e-01 0.00000000e+00 6.76431820e-01] [4.81099184e-01 0.00000000e+00 3.23568180e-01] [1.89008161e-02 5.00000000e-01 6.76431820e-01] [9.81099184e-01 5.00000000e-01 3.23568180e-01] [6.70575982e-01 0.00000000e+00 4.64480924e-01] [3.29424018e-01 2.97248519e-34 5.35519076e-01] [1.70575982e-01 5.00000000e-01 4.64480924e-01] [8.29424018e-01 5.00000000e-01 5.35519076e-01] [6.50070544e-01 0.00000000e+00 2.87397771e-01] [3.49929456e-01 0.00000000e+00 7.12602229e-01] [1.50070544e-01 5.00000000e-01 2.87397771e-01] [8.49929456e-01 5.00000000e-01 7.12602229e-01] [5.97150060e-01 6.53946741e-33 7.69930517e-01] [4.02849940e-01 0.00000000e+00 2.30069483e-01] [9.71500600e-02 5.00000000e-01 7.69930517e-01] [9.02849940e-01 5.00000000e-01 2.30069483e-01] [6.88316459e-01 0.00000000e+00 6.41258420e-01] [3.11683541e-01 0.00000000e+00 3.58741580e-01] [1.88316459e-01 5.00000000e-01 6.41258420e-01] [8.11683541e-01 5.00000000e-01 3.58741580e-01] [7.41340123e-01 2.97248519e-33 1.61916438e-01] [2.58659877e-01 0.00000000e+00 8.38083562e-01] [2.41340123e-01 5.00000000e-01 1.61916438e-01] [7.58659877e-01 5.00000000e-01 8.38083562e-01] [8.31466141e-01 0.00000000e+00 3.30998977e-02] [1.68533859e-01 0.00000000e+00 9.66900102e-01] [3.31466141e-01 5.00000000e-01 3.30998977e-02] [6.68533859e-01 5.00000000e-01 9.66900102e-01] [9.30743571e-01 7.52606498e-01 7.43479229e-01] [6.92564293e-02 7.52606498e-01 2.56520771e-01] [4.30743571e-01 2.52606498e-01 7.43479229e-01] [5.69256429e-01 2.52606498e-01 2.56520771e-01] [6.92564293e-02 2.47393502e-01 2.56520771e-01] [9.30743571e-01 2.47393502e-01 7.43479229e-01] [5.69256429e-01 7.47393502e-01 2.56520771e-01] [4.30743571e-01 7.47393502e-01 7.43479229e-01] [7.67607960e-01 7.55563125e-01 6.75853905e-01] [2.32392040e-01 7.55563125e-01 3.24146095e-01] [2.67607960e-01 2.55563125e-01 6.75853905e-01] [7.32392040e-01 2.55563125e-01 3.24146095e-01] [2.32392040e-01 2.44436875e-01 3.24146095e-01] [7.67607960e-01 2.44436875e-01 6.75853905e-01] [7.32392040e-01 7.44436875e-01 3.24146095e-01] [2.67607960e-01 7.44436875e-01 6.75853905e-01] [8.92928889e-01 7.61072126e-01 3.97410083e-01] [1.07071111e-01 7.61072126e-01 6.02589917e-01] [3.92928889e-01 2.61072126e-01 3.97410083e-01] [6.07071111e-01 2.61072126e-01 6.02589917e-01] [1.07071111e-01 2.38927874e-01 6.02589917e-01] [8.92928889e-01 2.38927874e-01 3.97410083e-01] [6.07071111e-01 7.38927874e-01 6.02589917e-01] [3.92928889e-01 7.38927874e-01 3.97410083e-01] [9.11913193e-01 7.44561351e-01 7.00199906e-02] [8.80868067e-02 7.44561351e-01 9.29980009e-01] [4.11913193e-01 2.44561351e-01 7.00199906e-02] [5.88086807e-01 2.44561351e-01 9.29980009e-01] [8.80868067e-02 2.55438649e-01 9.29980009e-01] [9.11913193e-01 2.55438649e-01 7.00199906e-02] [5.88086807e-01 7.55438649e-01 9.29980009e-01] [4.11913193e-01 7.55438649e-01 7.00199906e-02]] cellpar = Cell([[25.685608174491623, -9.83181451033826e-18, 0.07101633096250817], [-1.9849279125502353e-18, 5.183352849309989, 4.459417888224235e-18], [3.0898312328390167, 1.0684062331773064e-17, 13.700118600948857]]) forces = [[-2.75268806e-09 2.99484272e-27 2.23207474e-09] [ 2.75268806e-09 -2.99484272e-27 -2.23207474e-09] [-2.75268806e-09 2.99484272e-27 2.23207474e-09] [ 2.75268806e-09 -2.99484272e-27 -2.23207474e-09] [ 2.73666783e-09 1.09609530e-27 2.48082425e-09] [-2.73666783e-09 -1.09609530e-27 -2.48082425e-09] [ 2.73666783e-09 1.09609530e-27 2.48082425e-09] [-2.73666783e-09 -1.09609530e-27 -2.48082425e-09] [-1.39392067e-10 2.49857582e-27 2.82084614e-09] [ 1.39392067e-10 -2.49857582e-27 -2.82084614e-09] [-1.39392067e-10 2.49857582e-27 2.82084614e-09] [ 1.39392067e-10 -2.49857582e-27 -2.82084614e-09] [-6.05294202e-09 4.06587638e-28 -2.22082307e-09] [ 6.05294202e-09 -4.06587638e-28 2.22082307e-09] [-6.05294202e-09 4.06587638e-28 -2.22082307e-09] [ 6.05294202e-09 -4.06587638e-28 2.22082307e-09] [ 4.80646772e-09 -1.41815897e-27 4.99763846e-10] [-4.80646772e-09 1.41815897e-27 -4.99763846e-10] [ 4.80646772e-09 -1.41815897e-27 4.99763846e-10] [-4.80646772e-09 1.41815897e-27 -4.99763846e-10] [-1.08035101e-09 1.44235783e-27 1.18404609e-09] [ 1.08035101e-09 -1.44235783e-27 -1.18404609e-09] [-1.08035101e-09 1.44235783e-27 1.18404609e-09] [ 1.08035101e-09 -1.44235783e-27 -1.18404609e-09] [-1.09582764e-10 2.48127962e-27 2.81413751e-09] [ 1.09582764e-10 -2.48127962e-27 -2.81413751e-09] [-1.09582764e-10 2.48127962e-27 2.81413751e-09] [ 1.09582764e-10 -2.48127962e-27 -2.81413751e-09] [-7.60840189e-10 6.62429935e-28 4.26176387e-10] [ 7.60840189e-10 -6.62429935e-28 -4.26176387e-10] [-7.60840189e-10 6.62429935e-28 4.26176387e-10] [ 7.60840189e-10 -6.62429935e-28 -4.26176387e-10] [-5.65025134e-09 -1.19448213e-27 -3.88913979e-09] [ 5.65025134e-09 1.19448213e-27 3.88913979e-09] [-5.65025134e-09 -1.19448213e-27 -3.88913979e-09] [ 5.65025134e-09 1.19448213e-27 3.88913979e-09] [-3.03401908e-09 -1.72077881e-27 -3.33371110e-09] [ 3.03401908e-09 1.72077881e-27 3.33371110e-09] [-3.03401908e-09 -1.72077881e-27 -3.33371110e-09] [ 3.03401908e-09 1.72077881e-27 3.33371110e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.66609440e-30 1.27779513e-31 -5.98037249e-31] [ 1.11405782e-30 -1.01151082e-48 -6.71966622e-31] [ 1.11405782e-30 2.04447221e-30 -6.71966622e-31] [-1.90425552e-31 -1.27779513e-30 -8.44334997e-31] [-5.29016401e-09 -3.76511436e-28 -2.78536322e-09] [ 5.29016401e-09 3.76511436e-28 2.78536322e-09] [-5.29016401e-09 -3.76511436e-28 -2.78536322e-09] [ 5.29016401e-09 3.76511436e-28 2.78536322e-09] [ 2.26048325e-09 4.03001053e-27 5.65428281e-09] [-2.26048325e-09 -4.03001053e-27 -5.65428281e-09] [ 2.26048325e-09 4.03001053e-27 5.65428281e-09] [-2.26048325e-09 -4.03001053e-27 -5.65428281e-09] [-1.54616014e-09 -1.77941461e-27 -2.74015760e-09] [ 1.54616014e-09 1.77941461e-27 2.74015760e-09] [-1.54616014e-09 -1.77941461e-27 -2.74015760e-09] [ 1.54616014e-09 1.77941461e-27 2.74015760e-09] [ 2.18945464e-09 3.48583993e-27 4.99486767e-09] [-2.18945464e-09 -3.48583993e-27 -4.99486767e-09] [ 2.18945464e-09 3.48583993e-27 4.99486767e-09] [-2.18945464e-09 -3.48583993e-27 -4.99486767e-09] [ 7.71096810e-09 -5.26033380e-27 -2.64247521e-09] [-7.71096810e-09 5.26033380e-27 2.64247521e-09] [ 7.71096810e-09 -5.26033380e-27 -2.64247521e-09] [-7.71096810e-09 5.26033380e-27 2.64247521e-09] [ 1.80837576e-09 -9.22897112e-27 -9.84450403e-09] [-1.80837576e-09 9.22897112e-27 9.84450403e-09] [ 1.80837576e-09 -9.22897112e-27 -9.84450403e-09] [-1.80837576e-09 9.22897112e-27 9.84450403e-09] [-5.65961738e-09 5.42829720e-28 -1.88883663e-09] [ 5.65961738e-09 -5.42829720e-28 1.88883663e-09] [-5.65961738e-09 5.42829720e-28 -1.88883663e-09] [ 5.65961738e-09 -5.42829720e-28 1.88883663e-09] [ 1.00603861e-09 5.48155656e-27 6.77156262e-09] [-1.00603861e-09 -5.48155656e-27 -6.77156262e-09] [ 1.00603861e-09 5.48155656e-27 6.77156262e-09] [-1.00603861e-09 -5.48155656e-27 -6.77156262e-09] [-4.47623984e-09 5.65937962e-10 -6.19458988e-09] [ 4.47623984e-09 5.65937962e-10 6.19458988e-09] [-4.47623984e-09 5.65937962e-10 -6.19458988e-09] [ 4.47623984e-09 5.65937962e-10 6.19458988e-09] [ 4.47623984e-09 -5.65937962e-10 6.19458988e-09] [-4.47623984e-09 -5.65937962e-10 -6.19458988e-09] [ 4.47623984e-09 -5.65937962e-10 6.19458988e-09] [-4.47623984e-09 -5.65937962e-10 -6.19458988e-09] [-2.16126801e-09 1.07964312e-10 3.39588583e-09] [ 2.16126801e-09 1.07964312e-10 -3.39588583e-09] [-2.16126801e-09 1.07964312e-10 3.39588583e-09] [ 2.16126801e-09 1.07964312e-10 -3.39588583e-09] [ 2.16126801e-09 -1.07964312e-10 -3.39588583e-09] [-2.16126801e-09 -1.07964312e-10 3.39588583e-09] [ 2.16126801e-09 -1.07964312e-10 -3.39588583e-09] [-2.16126801e-09 -1.07964312e-10 3.39588583e-09] [ 7.71329726e-11 6.03129818e-11 6.83601188e-10] [-7.71329726e-11 6.03129818e-11 -6.83601188e-10] [ 7.71329726e-11 6.03129818e-11 6.83601188e-10] [-7.71329726e-11 6.03129818e-11 -6.83601188e-10] [-7.71329726e-11 -6.03129818e-11 -6.83601188e-10] [ 7.71329726e-11 -6.03129818e-11 6.83601188e-10] [-7.71329726e-11 -6.03129818e-11 -6.83601188e-10] [ 7.71329726e-11 -6.03129818e-11 6.83601188e-10] [ 2.78162368e-09 -4.61893658e-10 -3.37045256e-10] [-2.78162368e-09 -4.61893658e-10 3.37045256e-10] [ 2.78162368e-09 -4.61893658e-10 -3.37045256e-10] [-2.78162368e-09 -4.61893658e-10 3.37045256e-10] [-2.78162368e-09 4.61893658e-10 3.37045256e-10] [ 2.78162368e-09 4.61893658e-10 -3.37045256e-10] [-2.78162368e-09 4.61893658e-10 3.37045256e-10] [ 2.78162368e-09 4.61893658e-10 -3.37045256e-10]] stress = [ 2.98722980e-11 -3.51029779e-11 1.27733481e-11 6.95672598e-30 1.78867557e-11 1.22192426e-29] energy per atom = -1.1867217225350202 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0