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 15:43:05 -151.482735 0.125268 BFGS: 1 15:43:05 -151.489027 0.106587 BFGS: 2 15:43:06 -151.512509 0.053470 BFGS: 3 15:43:06 -151.513973 0.050096 BFGS: 4 15:43:06 -151.525946 0.041591 BFGS: 5 15:43:06 -151.527062 0.041392 BFGS: 6 15:43:06 -151.527996 0.041132 BFGS: 7 15:43:06 -151.529034 0.040954 BFGS: 8 15:43:06 -151.530208 0.040910 BFGS: 9 15:43:07 -151.530837 0.041006 BFGS: 10 15:43:07 -151.531195 0.041073 BFGS: 11 15:43:07 -151.531626 0.041033 BFGS: 12 15:43:07 -151.532415 0.040719 BFGS: 13 15:43:07 -151.533485 0.039957 BFGS: 14 15:43:07 -151.534447 0.038927 BFGS: 15 15:43:07 -151.535058 0.038122 BFGS: 16 15:43:07 -151.535564 0.037528 BFGS: 17 15:43:08 -151.536248 0.036822 BFGS: 18 15:43:08 -151.537077 0.035978 BFGS: 19 15:43:08 -151.537736 0.035269 BFGS: 20 15:43:08 -151.538127 0.034851 BFGS: 21 15:43:08 -151.538466 0.034452 BFGS: 22 15:43:08 -151.538948 0.033688 BFGS: 23 15:43:08 -151.539493 0.032488 BFGS: 24 15:43:08 -151.539861 0.031404 BFGS: 25 15:43:08 -151.540039 0.030837 BFGS: 26 15:43:08 -151.540192 0.030418 BFGS: 27 15:43:08 -151.540458 0.029676 BFGS: 28 15:43:09 -151.540853 0.028416 BFGS: 29 15:43:09 -151.541262 0.026893 BFGS: 30 15:43:09 -151.541547 0.029145 BFGS: 31 15:43:09 -151.541771 0.027824 BFGS: 32 15:43:09 -151.542085 0.023761 BFGS: 33 15:43:09 -151.542567 0.022011 BFGS: 34 15:43:09 -151.543104 0.019831 BFGS: 35 15:43:09 -151.543498 0.020583 BFGS: 36 15:43:09 -151.543769 0.019430 BFGS: 37 15:43:09 -151.544077 0.018483 BFGS: 38 15:43:09 -151.544523 0.019260 BFGS: 39 15:43:09 -151.544993 0.017392 BFGS: 40 15:43:09 -151.545313 0.015742 BFGS: 41 15:43:09 -151.545511 0.016469 BFGS: 42 15:43:09 -151.545718 0.016004 BFGS: 43 15:43:09 -151.545993 0.018086 BFGS: 44 15:43:09 -151.546240 0.015771 BFGS: 45 15:43:10 -151.546377 0.014581 BFGS: 46 15:43:10 -151.546453 0.014703 BFGS: 47 15:43:10 -151.546542 0.014858 BFGS: 48 15:43:10 -151.546661 0.015038 BFGS: 49 15:43:10 -151.546773 0.015131 BFGS: 50 15:43:10 -151.546850 0.015070 BFGS: 51 15:43:10 -151.546918 0.014890 BFGS: 52 15:43:10 -151.547015 0.014536 BFGS: 53 15:43:10 -151.547148 0.013974 BFGS: 54 15:43:10 -151.547271 0.013413 BFGS: 55 15:43:11 -151.547343 0.013124 BFGS: 56 15:43:11 -151.547394 0.013002 BFGS: 57 15:43:11 -151.547470 0.012829 BFGS: 58 15:43:11 -151.547600 0.012426 BFGS: 59 15:43:11 -151.547758 0.011736 BFGS: 60 15:43:11 -151.547872 0.011058 BFGS: 61 15:43:11 -151.547928 0.010686 BFGS: 62 15:43:11 -151.547974 0.010432 BFGS: 63 15:43:11 -151.548051 0.010022 BFGS: 64 15:43:11 -151.548160 0.009381 BFGS: 65 15:43:12 -151.548260 0.008709 BFGS: 66 15:43:12 -151.548317 0.008324 BFGS: 67 15:43:12 -151.548357 0.008681 BFGS: 68 15:43:12 -151.548419 0.009955 BFGS: 69 15:43:12 -151.548535 0.010030 BFGS: 70 15:43:13 -151.548701 0.009693 BFGS: 71 15:43:13 -151.548846 0.009538 BFGS: 72 15:43:13 -151.548924 0.007328 BFGS: 73 15:43:13 -151.548973 0.008239 BFGS: 74 15:43:14 -151.549041 0.008315 BFGS: 75 15:43:14 -151.549139 0.006686 BFGS: 76 15:43:14 -151.549225 0.005330 BFGS: 77 15:43:14 -151.549263 0.005327 BFGS: 78 15:43:15 -151.549276 0.004621 BFGS: 79 15:43:15 -151.549286 0.003472 BFGS: 80 15:43:15 -151.549301 0.002470 BFGS: 81 15:43:15 -151.549314 0.002187 BFGS: 82 15:43:15 -151.549321 0.002961 BFGS: 83 15:43:15 -151.549324 0.002928 BFGS: 84 15:43:15 -151.549328 0.002383 BFGS: 85 15:43:16 -151.549335 0.002558 BFGS: 86 15:43:16 -151.549340 0.001942 BFGS: 87 15:43:16 -151.549343 0.001315 BFGS: 88 15:43:16 -151.549345 0.001236 BFGS: 89 15:43:16 -151.549346 0.001213 BFGS: 90 15:43:16 -151.549349 0.001250 BFGS: 91 15:43:16 -151.549352 0.001737 BFGS: 92 15:43:16 -151.549354 0.001656 BFGS: 93 15:43:16 -151.549356 0.001185 BFGS: 94 15:43:16 -151.549357 0.001226 BFGS: 95 15:43:16 -151.549359 0.001144 BFGS: 96 15:43:16 -151.549360 0.001131 BFGS: 97 15:43:16 -151.549361 0.001114 BFGS: 98 15:43:16 -151.549362 0.001102 BFGS: 99 15:43:16 -151.549362 0.001089 BFGS: 100 15:43:16 -151.549363 0.001073 BFGS: 101 15:43:17 -151.549364 0.001064 BFGS: 102 15:43:17 -151.549365 0.001063 BFGS: 103 15:43:17 -151.549365 0.001064 BFGS: 104 15:43:17 -151.549365 0.001064 BFGS: 105 15:43:17 -151.549366 0.001055 BFGS: 106 15:43:17 -151.549367 0.001032 BFGS: 107 15:43:17 -151.549367 0.000998 BFGS: 108 15:43:17 -151.549368 0.000970 BFGS: 109 15:43:17 -151.549368 0.000949 BFGS: 110 15:43:17 -151.549369 0.001061 BFGS: 111 15:43:17 -151.549370 0.001106 BFGS: 112 15:43:17 -151.549372 0.000952 BFGS: 113 15:43:17 -151.549373 0.000810 BFGS: 114 15:43:18 -151.549374 0.000800 BFGS: 115 15:43:18 -151.549375 0.000856 BFGS: 116 15:43:18 -151.549376 0.001048 BFGS: 117 15:43:18 -151.549377 0.001096 BFGS: 118 15:43:18 -151.549379 0.000935 BFGS: 119 15:43:18 -151.549380 0.000771 BFGS: 120 15:43:18 -151.549381 0.000809 BFGS: 121 15:43:18 -151.549381 0.000775 BFGS: 122 15:43:18 -151.549382 0.000732 BFGS: 123 15:43:19 -151.549383 0.000845 BFGS: 124 15:43:19 -151.549384 0.000881 BFGS: 125 15:43:19 -151.549385 0.000781 BFGS: 126 15:43:19 -151.549385 0.000682 BFGS: 127 15:43:19 -151.549386 0.000639 BFGS: 128 15:43:19 -151.549386 0.000710 BFGS: 129 15:43:19 -151.549387 0.001090 BFGS: 130 15:43:19 -151.549388 0.001241 BFGS: 131 15:43:19 -151.549389 0.001035 BFGS: 132 15:43:20 -151.549389 0.000684 BFGS: 133 15:43:20 -151.549389 0.000492 BFGS: 134 15:43:20 -151.549390 0.000457 BFGS: 135 15:43:20 -151.549390 0.000559 BFGS: 136 15:43:20 -151.549390 0.000443 BFGS: 137 15:43:20 -151.549390 0.000289 BFGS: 138 15:43:20 -151.549390 0.000293 BFGS: 139 15:43:20 -151.549391 0.000245 BFGS: 140 15:43:20 -151.549391 0.000233 BFGS: 141 15:43:20 -151.549391 0.000177 BFGS: 142 15:43:20 -151.549391 0.000168 BFGS: 143 15:43:21 -151.549391 0.000129 BFGS: 144 15:43:21 -151.549391 0.000128 BFGS: 145 15:43:21 -151.549391 0.000093 BFGS: 146 15:43:21 -151.549391 0.000080 BFGS: 147 15:43:21 -151.549391 0.000067 BFGS: 148 15:43:21 -151.549391 0.000049 BFGS: 149 15:43:21 -151.549391 0.000054 BFGS: 150 15:43:21 -151.549391 0.000035 BFGS: 151 15:43:21 -151.549391 0.000022 BFGS: 152 15:43:22 -151.549391 0.000021 BFGS: 153 15:43:22 -151.549391 0.000017 BFGS: 154 15:43:22 -151.549391 0.000023 BFGS: 155 15:43:22 -151.549391 0.000016 BFGS: 156 15:43:22 -151.549391 0.000014 BFGS: 157 15:43:22 -151.549391 0.000014 BFGS: 158 15:43:22 -151.549391 0.000014 BFGS: 159 15:43:22 -151.549391 0.000014 BFGS: 160 15:43:23 -151.549391 0.000014 BFGS: 161 15:43:23 -151.549391 0.000013 BFGS: 162 15:43:23 -151.549391 0.000013 BFGS: 163 15:43:23 -151.549391 0.000013 BFGS: 164 15:43:23 -151.549391 0.000013 BFGS: 165 15:43:23 -151.549391 0.000012 BFGS: 166 15:43:23 -151.549391 0.000014 BFGS: 167 15:43:23 -151.549391 0.000018 BFGS: 168 15:43:23 -151.549391 0.000017 BFGS: 169 15:43:23 -151.549391 0.000019 BFGS: 170 15:43:23 -151.549391 0.000018 BFGS: 171 15:43:23 -151.549391 0.000014 BFGS: 172 15:43:23 -151.549391 0.000016 BFGS: 173 15:43:24 -151.549391 0.000016 BFGS: 174 15:43:24 -151.549391 0.000009 BFGS: 175 15:43:24 -151.549391 0.000008 BFGS: 176 15:43:24 -151.549391 0.000007 BFGS: 177 15:43:24 -151.549391 0.000006 BFGS: 178 15:43:24 -151.549391 0.000007 BFGS: 179 15:43:24 -151.549391 0.000005 BFGS: 180 15:43:24 -151.549391 0.000003 BFGS: 181 15:43:24 -151.549391 0.000003 BFGS: 182 15:43:24 -151.549391 0.000003 BFGS: 183 15:43:24 -151.549391 0.000002 BFGS: 184 15:43:24 -151.549391 0.000002 BFGS: 185 15:43:24 -151.549391 0.000001 BFGS: 186 15:43:25 -151.549391 0.000001 BFGS: 187 15:43:25 -151.549391 0.000001 BFGS: 188 15:43:25 -151.549391 0.000001 BFGS: 189 15:43:25 -151.549391 0.000001 BFGS: 190 15:43:25 -151.549391 0.000001 BFGS: 191 15:43:25 -151.549391 0.000000 BFGS: 192 15:43:25 -151.549391 0.000000 BFGS: 193 15:43:25 -151.549391 0.000000 BFGS: 194 15:43:25 -151.549391 0.000000 BFGS: 195 15:43:26 -151.549391 0.000000 BFGS: 196 15:43:26 -151.549391 0.000000 BFGS: 197 15:43:26 -151.549391 0.000000 BFGS: 198 15:43:26 -151.549391 0.000000 BFGS: 199 15:43:26 -151.549391 0.000000 BFGS: 200 15:43:26 -151.549391 0.000000 BFGS: 201 15:43:26 -151.549391 0.000000 BFGS: 202 15:43:27 -151.549391 0.000000 BFGS: 203 15:43:27 -151.549391 0.000000 BFGS: 204 15:43:27 -151.549391 0.000000 BFGS: 205 15:43:27 -151.549391 0.000000 BFGS: 206 15:43:27 -151.549391 0.000000 BFGS: 207 15:43:27 -151.549391 0.000000 BFGS: 208 15:43:27 -151.549391 0.000000 BFGS: 209 15:43:27 -151.549391 0.000000 BFGS: 210 15:43:27 -151.549391 0.000000 BFGS: 211 15:43:27 -151.549391 0.000000 BFGS: 212 15:43:27 -151.549391 0.000000 BFGS: 213 15:43:28 -151.549391 0.000000 BFGS: 214 15:43:28 -151.549391 0.000000 BFGS: 215 15:43:28 -151.549391 0.000000 BFGS: 216 15:43:28 -151.549391 0.000000 BFGS: 217 15:43:28 -151.549391 0.000000 BFGS: 218 15:43:28 -151.549391 0.000000 BFGS: 219 15:43:28 -151.549391 0.000000 BFGS: 220 15:43:28 -151.549391 0.000000 BFGS: 221 15:43:28 -151.549391 0.000000 BFGS: 222 15:43:28 -151.549391 0.000000 BFGS: 223 15:43:28 -151.549391 0.000000 BFGS: 224 15:43:29 -151.549391 0.000000 BFGS: 225 15:43:29 -151.549391 0.000000 BFGS: 226 15:43:29 -151.549391 0.000000 BFGS: 227 15:43:29 -151.549391 0.000000 BFGS: 228 15:43:29 -151.549391 0.000000 BFGS: 229 15:43:29 -151.549391 0.000000 BFGS: 230 15:43:30 -151.549391 0.000000 BFGS: 231 15:43:30 -151.549391 0.000000 BFGS: 232 15:43:30 -151.549391 0.000000 BFGS: 233 15:43:30 -151.549391 0.000000 BFGS: 234 15:43:30 -151.549391 0.000000 BFGS: 235 15:43:30 -151.549391 0.000000 BFGS: 236 15:43:31 -151.549391 0.000000 BFGS: 237 15:43:31 -151.549391 0.000000 BFGS: 238 15:43:31 -151.549391 0.000000 BFGS: 239 15:43:31 -151.549391 0.000000 BFGS: 240 15:43:31 -151.549391 0.000000 BFGS: 241 15:43:32 -151.549391 0.000000 BFGS: 242 15:43:32 -151.549391 0.000000 BFGS: 243 15:43:32 -151.549391 0.000000 BFGS: 244 15:43:32 -151.549391 0.000000 BFGS: 245 15:43:32 -151.549391 0.000000 BFGS: 246 15:43:32 -151.549391 0.000000 BFGS: 247 15:43:32 -151.549391 0.000000 BFGS: 248 15:43:32 -151.549391 0.000000 BFGS: 249 15:43:33 -151.549391 0.000000 BFGS: 250 15:43:33 -151.549391 0.000000 BFGS: 251 15:43:33 -151.549391 0.000000 BFGS: 252 15:43:33 -151.549391 0.000000 BFGS: 253 15:43:34 -151.549391 0.000000 BFGS: 254 15:43:35 -151.549391 0.000000 BFGS: 255 15:43:35 -151.549391 0.000000 BFGS: 256 15:43:36 -151.549391 0.000000 BFGS: 257 15:43:36 -151.549391 0.000000 BFGS: 258 15:43:36 -151.549391 0.000000 BFGS: 259 15:43:37 -151.549391 0.000000 BFGS: 260 15:43:37 -151.549391 0.000000 BFGS: 261 15:43:37 -151.549391 0.000000 BFGS: 262 15:43:38 -151.549391 0.000000 BFGS: 263 15:43:38 -151.549391 0.000000 BFGS: 264 15:43:38 -151.549391 0.000000 BFGS: 265 15:43:38 -151.549391 0.000000 BFGS: 266 15:43:38 -151.549391 0.000000 BFGS: 267 15:43:39 -151.549391 0.000000 BFGS: 268 15:43:39 -151.549391 0.000000 BFGS: 269 15:43:39 -151.549391 0.000000 BFGS: 270 15:43:40 -151.549391 0.000000 BFGS: 271 15:43:40 -151.549391 0.000000 BFGS: 272 15:43:41 -151.549391 0.000000 BFGS: 273 15:43:41 -151.549391 0.000000 BFGS: 274 15:43:41 -151.549391 0.000000 BFGS: 275 15:43:41 -151.549391 0.000000 BFGS: 276 15:43:41 -151.549391 0.000000 BFGS: 277 15:43:42 -151.549391 0.000000 BFGS: 278 15:43:42 -151.549391 0.000000 BFGS: 279 15:43:42 -151.549391 0.000000 BFGS: 280 15:43:42 -151.549391 0.000000 BFGS: 281 15:43:42 -151.549391 0.000000 BFGS: 282 15:43:43 -151.549391 0.000000 BFGS: 283 15:43:43 -151.549391 0.000000 BFGS: 284 15:43:43 -151.549391 0.000000 BFGS: 285 15:43:43 -151.549391 0.000000 BFGS: 286 15:43:43 -151.549391 0.000000 BFGS: 287 15:43:43 -151.549391 0.000000 BFGS: 288 15:43:43 -151.549391 0.000000 BFGS: 289 15:43:44 -151.549391 0.000000 BFGS: 290 15:43:44 -151.549391 0.000000 BFGS: 291 15:43:44 -151.549391 0.000000 BFGS: 292 15:43:44 -151.549391 0.000000 BFGS: 293 15:43:44 -151.549391 0.000000 BFGS: 294 15:43:44 -151.549391 0.000000 BFGS: 295 15:43:44 -151.549391 0.000000 BFGS: 296 15:43:44 -151.549391 0.000000 BFGS: 297 15:43:44 -151.549391 0.000000 BFGS: 298 15:43:44 -151.549391 0.000000 BFGS: 299 15:43:44 -151.549391 0.000000 BFGS: 300 15:43:44 -151.549391 0.000000 BFGS: 301 15:43:45 -151.549391 0.000000 BFGS: 302 15:43:45 -151.549391 0.000000 BFGS: 303 15:43:45 -151.549391 0.000000 BFGS: 304 15:43:45 -151.549391 0.000000 BFGS: 305 15:43:45 -151.549391 0.000000 BFGS: 306 15:43:45 -151.549391 0.000000 BFGS: 307 15:43:45 -151.549391 0.000000 BFGS: 308 15:43:45 -151.549391 0.000000 BFGS: 309 15:43:46 -151.549391 0.000000 BFGS: 310 15:43:46 -151.549391 0.000000 BFGS: 311 15:43:46 -151.549391 0.000000 BFGS: 312 15:43:46 -151.549391 0.000000 BFGS: 313 15:43:47 -151.549391 0.000000 BFGS: 314 15:43:47 -151.549391 0.000000 BFGS: 315 15:43:48 -151.549391 0.000000 BFGS: 316 15:43:48 -151.549391 0.000000 BFGS: 317 15:43:49 -151.549391 0.000000 BFGS: 318 15:43:49 -151.549391 0.000000 BFGS: 319 15:43:49 -151.549391 0.000000 BFGS: 320 15:43:49 -151.549391 0.000000 BFGS: 321 15:43:49 -151.549391 0.000000 BFGS: 322 15:43:49 -151.549391 0.000000 BFGS: 323 15:43:50 -151.549391 0.000000 BFGS: 324 15:43:50 -151.549391 0.000000 BFGS: 325 15:43:50 -151.549391 0.000000 BFGS: 326 15:43:50 -151.549391 0.000000 BFGS: 327 15:43:50 -151.549391 0.000000 BFGS: 328 15:43:50 -151.549391 0.000000 BFGS: 329 15:43:50 -151.549391 0.000000 BFGS: 330 15:43:51 -151.549391 0.000000 BFGS: 331 15:43:51 -151.549391 0.000000 BFGS: 332 15:43:51 -151.549391 0.000000 BFGS: 333 15:43:51 -151.549391 0.000000 BFGS: 334 15:43:52 -151.549391 0.000000 BFGS: 335 15:43:52 -151.549391 0.000000 BFGS: 336 15:43:52 -151.549391 0.000000 BFGS: 337 15:43:52 -151.549391 0.000000 BFGS: 338 15:43:53 -151.549391 0.000000 BFGS: 339 15:43:53 -151.549391 0.000000 BFGS: 340 15:43:53 -151.549391 0.000000 BFGS: 341 15:43:53 -151.549391 0.000000 Minimization converged after 341 steps. Maximum force component: 9.844504082610242e-09 eV/Angstrom Maximum stress component: 3.510290564454083e-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 2.97248519e-33 8.22938953e-01] [1.77156485e-01 4.08716713e-34 1.77061047e-01] [3.22843515e-01 5.00000000e-01 8.22938953e-01] [6.77156485e-01 5.00000000e-01 1.77061047e-01] [8.39661243e-01 3.49267009e-33 2.46743292e-01] [1.60338757e-01 6.39084315e-33 7.53256708e-01] [3.39661243e-01 5.00000000e-01 2.46743292e-01] [6.60338757e-01 5.00000000e-01 7.53256708e-01] [6.41172507e-01 1.26330620e-33 7.91104049e-02] [3.58827493e-01 6.24221889e-33 9.20889595e-01] [1.41172507e-01 5.00000000e-01 7.91104049e-02] [8.58827493e-01 5.00000000e-01 9.20889595e-01] [8.75850501e-01 1.93211537e-33 5.96155735e-01] [1.24149499e-01 9.66057685e-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 1.26330620e-33 2.13253110e-01] [3.50628574e-02 5.64772185e-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 2.67523667e-33 8.95767343e-01] [1.46712063e-02 5.00000000e-01 1.04232657e-01] [9.85328794e-01 5.00000000e-01 8.95767343e-01] [5.57951504e-01 2.37798815e-33 4.52819774e-01] [4.42048496e-01 1.48624259e-33 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 2.97248519e-34 5.94278316e-01] [4.91094474e-01 5.00000000e-01 4.05721684e-01] [5.08905526e-01 5.00000000e-01 5.94278316e-01] [7.85869220e-01 2.52661241e-33 4.74397781e-01] [2.14130780e-01 4.01285500e-33 5.25602219e-01] [2.85869220e-01 5.00000000e-01 4.74397781e-01] [7.14130780e-01 5.00000000e-01 5.25602219e-01] [6.95815347e-01 2.97248519e-33 8.52109858e-01] [3.04184653e-01 1.11468194e-33 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 4.45872778e-33 9.03932751e-01] [7.75721198e-02 2.60092454e-34 9.60672490e-02] [4.22427880e-01 5.00000000e-01 9.03932751e-01] [5.77572120e-01 5.00000000e-01 9.60672490e-02] [5.18900816e-01 5.05322482e-33 6.76431820e-01] [4.81099184e-01 2.45230028e-33 3.23568180e-01] [1.89008161e-02 5.00000000e-01 6.76431820e-01] [9.81099184e-01 5.00000000e-01 3.23568180e-01] [6.70575982e-01 4.16147926e-33 4.64480924e-01] [3.29424018e-01 3.41835796e-33 5.35519076e-01] [1.70575982e-01 5.00000000e-01 4.64480924e-01] [8.29424018e-01 5.00000000e-01 5.35519076e-01] [6.50070544e-01 1.85780324e-33 2.87397771e-01] [3.49929456e-01 7.43121296e-34 7.12602229e-01] [1.50070544e-01 5.00000000e-01 2.87397771e-01] [8.49929456e-01 5.00000000e-01 7.12602229e-01] [5.97150060e-01 3.86423074e-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 2.37798815e-33 6.41258420e-01] [3.11683541e-01 4.08716713e-33 3.58741580e-01] [1.88316459e-01 5.00000000e-01 6.41258420e-01] [8.11683541e-01 5.00000000e-01 3.58741580e-01] [7.41340123e-01 1.56055472e-33 1.61916438e-01] [2.58659877e-01 1.48624259e-33 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 1.78349111e-33 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([[25.685608174491637, -7.655503788203025e-18, 0.07101633096241532], [-1.5461259295898617e-18, 5.183352849309989, 3.2188919801169114e-18], [3.0898312328390696, 7.65397582095777e-18, 13.700118600948839]]) forces = [[-2.75269259e-09 2.22311890e-27 2.23207059e-09] [ 2.75269259e-09 -2.22311890e-27 -2.23207059e-09] [-2.75269259e-09 2.22311890e-27 2.23207059e-09] [ 2.75269259e-09 -2.22311890e-27 -2.23207059e-09] [ 2.73667156e-09 7.33327189e-28 2.48083571e-09] [-2.73667156e-09 -7.33327189e-28 -2.48083571e-09] [ 2.73667156e-09 7.33327189e-28 2.48083571e-09] [-2.73667156e-09 -7.33327189e-28 -2.48083571e-09] [-1.39382965e-10 1.80845890e-27 2.82086030e-09] [ 1.39382965e-10 -1.80845890e-27 -2.82086030e-09] [-1.39382965e-10 1.80845890e-27 2.82086030e-09] [ 1.39382965e-10 -1.80845890e-27 -2.82086030e-09] [-6.05293866e-09 4.23654081e-28 -2.22083242e-09] [ 6.05293866e-09 -4.23654081e-28 2.22083242e-09] [-6.05293866e-09 4.23654081e-28 -2.22083242e-09] [ 6.05293866e-09 -4.23654081e-28 2.22083242e-09] [ 4.80645871e-09 -1.12786677e-27 4.99775127e-10] [-4.80645871e-09 1.12786677e-27 -4.99775127e-10] [ 4.80645871e-09 -1.12786677e-27 4.99775127e-10] [-4.80645871e-09 1.12786677e-27 -4.99775127e-10] [-1.08036892e-09 1.06543189e-27 1.18405488e-09] [ 1.08036892e-09 -1.06543189e-27 -1.18405488e-09] [-1.08036892e-09 1.06543189e-27 1.18405488e-09] [ 1.08036892e-09 -1.06543189e-27 -1.18405488e-09] [-1.09584986e-10 1.79531558e-27 2.81413731e-09] [ 1.09584986e-10 -1.79531558e-27 -2.81413731e-09] [-1.09584986e-10 1.79531558e-27 2.81413731e-09] [ 1.09584986e-10 -1.79531558e-27 -2.81413731e-09] [-7.60830602e-10 4.94990851e-28 4.26177672e-10] [ 7.60830602e-10 -4.94990851e-28 -4.26177672e-10] [-7.60830602e-10 4.94990851e-28 4.26177672e-10] [ 7.60830602e-10 -4.94990851e-28 -4.26177672e-10] [-5.65025871e-09 -7.41905530e-28 -3.88914261e-09] [ 5.65025871e-09 7.41905530e-28 3.88914261e-09] [-5.65025871e-09 -7.41905530e-28 -3.88914261e-09] [ 5.65025871e-09 7.41905530e-28 3.88914261e-09] [-3.03401994e-09 -1.17833188e-27 -3.33370531e-09] [ 3.03401994e-09 1.17833188e-27 3.33370531e-09] [-3.03401994e-09 -1.17833188e-27 -3.33370531e-09] [ 3.03401994e-09 1.17833188e-27 3.33370531e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.37449673e-31 -1.53335416e-30 6.56507896e-34] [-2.78514454e-31 2.04447221e-30 1.67991656e-31] [ 1.30924401e-30 -5.11118053e-31 1.93476750e-31] [ 9.49798693e-31 -1.02223611e-30 2.62603158e-33] [-5.29015195e-09 -1.58575984e-28 -2.78536915e-09] [ 5.29015195e-09 1.58575984e-28 2.78536915e-09] [-5.29015195e-09 -1.58575984e-28 -2.78536915e-09] [ 5.29015195e-09 1.58575984e-28 2.78536915e-09] [ 2.26049140e-09 2.86356935e-27 5.65427880e-09] [-2.26049140e-09 -2.86356935e-27 -5.65427880e-09] [ 2.26049140e-09 2.86356935e-27 5.65427880e-09] [-2.26049140e-09 -2.86356935e-27 -5.65427880e-09] [-1.54615430e-09 -1.25255724e-27 -2.74017111e-09] [ 1.54615430e-09 1.25270100e-27 2.74017111e-09] [-1.54615430e-09 -1.25273693e-27 -2.74017111e-09] [ 1.54615430e-09 1.25263711e-27 2.74017111e-09] [ 2.18945341e-09 2.47188824e-27 4.99487641e-09] [-2.18945341e-09 -2.47188824e-27 -4.99487641e-09] [ 2.18945341e-09 2.47188824e-27 4.99487641e-09] [-2.18945341e-09 -2.47188824e-27 -4.99487641e-09] [ 7.71096139e-09 -3.96653896e-27 -2.64248802e-09] [-7.71096139e-09 3.96653896e-27 2.64248802e-09] [ 7.71096139e-09 -3.96653896e-27 -2.64248802e-09] [-7.71096139e-09 3.96653896e-27 2.64248802e-09] [ 1.80838575e-09 -6.70762300e-27 -9.84450408e-09] [-1.80838575e-09 6.70762300e-27 9.84450408e-09] [ 1.80838575e-09 -6.70762300e-27 -9.84450408e-09] [-1.80838575e-09 6.70762300e-27 9.84450408e-09] [-5.65960646e-09 5.13662439e-28 -1.88884421e-09] [ 5.65960646e-09 -5.13662439e-28 1.88884421e-09] [-5.65960646e-09 5.13662439e-28 -1.88884421e-09] [ 5.65960646e-09 -5.13662439e-28 1.88884421e-09] [ 1.00602693e-09 3.93939008e-27 6.77158949e-09] [-1.00602693e-09 -3.93939008e-27 -6.77158949e-09] [ 1.00602693e-09 3.93939008e-27 6.77158949e-09] [-1.00602693e-09 -3.93939008e-27 -6.77158949e-09] [-4.47623193e-09 5.65934603e-10 -6.19459597e-09] [ 4.47623193e-09 5.65934603e-10 6.19459597e-09] [-4.47623193e-09 5.65934603e-10 -6.19459597e-09] [ 4.47623193e-09 5.65934603e-10 6.19459597e-09] [ 4.47623193e-09 -5.65934603e-10 6.19459597e-09] [-4.47623193e-09 -5.65934603e-10 -6.19459597e-09] [ 4.47623193e-09 -5.65934603e-10 6.19459597e-09] [-4.47623193e-09 -5.65934603e-10 -6.19459597e-09] [-2.16126722e-09 1.07964349e-10 3.39587810e-09] [ 2.16126722e-09 1.07964349e-10 -3.39587810e-09] [-2.16126722e-09 1.07964349e-10 3.39587810e-09] [ 2.16126722e-09 1.07964349e-10 -3.39587810e-09] [ 2.16126722e-09 -1.07964349e-10 -3.39587810e-09] [-2.16126722e-09 -1.07964349e-10 3.39587810e-09] [ 2.16126722e-09 -1.07964349e-10 -3.39587810e-09] [-2.16126722e-09 -1.07964349e-10 3.39587810e-09] [ 7.71440116e-11 6.03149474e-11 6.83596802e-10] [-7.71440116e-11 6.03149474e-11 -6.83596802e-10] [ 7.71440116e-11 6.03149474e-11 6.83596802e-10] [-7.71440116e-11 6.03149474e-11 -6.83596802e-10] [-7.71440116e-11 -6.03149474e-11 -6.83596802e-10] [ 7.71440116e-11 -6.03149474e-11 6.83596802e-10] [-7.71440116e-11 -6.03149474e-11 -6.83596802e-10] [ 7.71440116e-11 -6.03149474e-11 6.83596802e-10] [ 2.78163281e-09 -4.61898363e-10 -3.37047933e-10] [-2.78163281e-09 -4.61898363e-10 3.37047933e-10] [ 2.78163281e-09 -4.61898363e-10 -3.37047933e-10] [-2.78163281e-09 -4.61898363e-10 3.37047933e-10] [-2.78163281e-09 4.61898363e-10 3.37047933e-10] [ 2.78163281e-09 4.61898363e-10 -3.37047933e-10] [-2.78163281e-09 4.61898363e-10 3.37047933e-10] [ 2.78163281e-09 4.61898363e-10 -3.37047933e-10]] stress = [ 2.98725857e-11 -3.51029056e-11 1.27732077e-11 5.41881211e-30 1.78867214e-11 9.51805634e-30] energy per atom = -1.1867217225350175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0