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 16:36:37 -151.482735 0.125268 BFGS: 1 16:36:37 -151.489027 0.106587 BFGS: 2 16:36:37 -151.512509 0.053470 BFGS: 3 16:36:38 -151.513973 0.050096 BFGS: 4 16:36:38 -151.525946 0.041591 BFGS: 5 16:36:38 -151.527062 0.041392 BFGS: 6 16:36:38 -151.527996 0.041132 BFGS: 7 16:36:39 -151.529034 0.040954 BFGS: 8 16:36:39 -151.530208 0.040910 BFGS: 9 16:36:39 -151.530837 0.041006 BFGS: 10 16:36:39 -151.531195 0.041073 BFGS: 11 16:36:40 -151.531626 0.041033 BFGS: 12 16:36:40 -151.532415 0.040719 BFGS: 13 16:36:40 -151.533485 0.039957 BFGS: 14 16:36:40 -151.534447 0.038927 BFGS: 15 16:36:41 -151.535058 0.038122 BFGS: 16 16:36:41 -151.535564 0.037528 BFGS: 17 16:36:41 -151.536248 0.036822 BFGS: 18 16:36:41 -151.537077 0.035978 BFGS: 19 16:36:42 -151.537736 0.035269 BFGS: 20 16:36:42 -151.538127 0.034851 BFGS: 21 16:36:42 -151.538466 0.034452 BFGS: 22 16:36:42 -151.538948 0.033688 BFGS: 23 16:36:43 -151.539493 0.032488 BFGS: 24 16:36:43 -151.539861 0.031404 BFGS: 25 16:36:43 -151.540039 0.030837 BFGS: 26 16:36:44 -151.540192 0.030418 BFGS: 27 16:36:44 -151.540458 0.029676 BFGS: 28 16:36:44 -151.540853 0.028416 BFGS: 29 16:36:44 -151.541262 0.026893 BFGS: 30 16:36:45 -151.541547 0.029145 BFGS: 31 16:36:45 -151.541771 0.027824 BFGS: 32 16:36:45 -151.542085 0.023761 BFGS: 33 16:36:46 -151.542567 0.022011 BFGS: 34 16:36:46 -151.543104 0.019831 BFGS: 35 16:36:46 -151.543498 0.020583 BFGS: 36 16:36:47 -151.543769 0.019430 BFGS: 37 16:36:47 -151.544077 0.018483 BFGS: 38 16:36:47 -151.544523 0.019260 BFGS: 39 16:36:47 -151.544993 0.017392 BFGS: 40 16:36:48 -151.545313 0.015742 BFGS: 41 16:36:48 -151.545511 0.016469 BFGS: 42 16:36:48 -151.545718 0.016004 BFGS: 43 16:36:49 -151.545993 0.018086 BFGS: 44 16:36:49 -151.546240 0.015771 BFGS: 45 16:36:49 -151.546377 0.014581 BFGS: 46 16:36:49 -151.546453 0.014703 BFGS: 47 16:36:50 -151.546542 0.014858 BFGS: 48 16:36:50 -151.546661 0.015038 BFGS: 49 16:36:50 -151.546773 0.015131 BFGS: 50 16:36:51 -151.546850 0.015070 BFGS: 51 16:36:51 -151.546918 0.014890 BFGS: 52 16:36:51 -151.547015 0.014536 BFGS: 53 16:36:52 -151.547148 0.013974 BFGS: 54 16:36:52 -151.547271 0.013413 BFGS: 55 16:36:52 -151.547343 0.013124 BFGS: 56 16:36:52 -151.547394 0.013002 BFGS: 57 16:36:53 -151.547470 0.012829 BFGS: 58 16:36:53 -151.547600 0.012426 BFGS: 59 16:36:53 -151.547758 0.011736 BFGS: 60 16:36:54 -151.547872 0.011058 BFGS: 61 16:36:54 -151.547928 0.010686 BFGS: 62 16:36:54 -151.547974 0.010432 BFGS: 63 16:36:54 -151.548051 0.010022 BFGS: 64 16:36:55 -151.548160 0.009381 BFGS: 65 16:36:55 -151.548260 0.008709 BFGS: 66 16:36:55 -151.548317 0.008324 BFGS: 67 16:36:56 -151.548357 0.008681 BFGS: 68 16:36:56 -151.548419 0.009955 BFGS: 69 16:36:56 -151.548535 0.010030 BFGS: 70 16:36:56 -151.548701 0.009693 BFGS: 71 16:36:57 -151.548846 0.009538 BFGS: 72 16:36:57 -151.548924 0.007328 BFGS: 73 16:36:57 -151.548973 0.008239 BFGS: 74 16:36:58 -151.549041 0.008315 BFGS: 75 16:36:58 -151.549139 0.006686 BFGS: 76 16:36:58 -151.549225 0.005330 BFGS: 77 16:36:59 -151.549263 0.005327 BFGS: 78 16:36:59 -151.549276 0.004621 BFGS: 79 16:36:59 -151.549286 0.003472 BFGS: 80 16:36:59 -151.549301 0.002470 BFGS: 81 16:37:00 -151.549314 0.002187 BFGS: 82 16:37:00 -151.549321 0.002961 BFGS: 83 16:37:00 -151.549324 0.002928 BFGS: 84 16:37:01 -151.549328 0.002383 BFGS: 85 16:37:01 -151.549335 0.002558 BFGS: 86 16:37:01 -151.549340 0.001942 BFGS: 87 16:37:02 -151.549343 0.001315 BFGS: 88 16:37:02 -151.549345 0.001236 BFGS: 89 16:37:02 -151.549346 0.001213 BFGS: 90 16:37:02 -151.549349 0.001250 BFGS: 91 16:37:03 -151.549352 0.001737 BFGS: 92 16:37:03 -151.549354 0.001656 BFGS: 93 16:37:03 -151.549356 0.001185 BFGS: 94 16:37:04 -151.549357 0.001226 BFGS: 95 16:37:04 -151.549359 0.001144 BFGS: 96 16:37:04 -151.549360 0.001131 BFGS: 97 16:37:05 -151.549361 0.001114 BFGS: 98 16:37:05 -151.549362 0.001102 BFGS: 99 16:37:05 -151.549362 0.001089 BFGS: 100 16:37:06 -151.549363 0.001073 BFGS: 101 16:37:06 -151.549364 0.001064 BFGS: 102 16:37:06 -151.549365 0.001063 BFGS: 103 16:37:06 -151.549365 0.001064 BFGS: 104 16:37:07 -151.549365 0.001064 BFGS: 105 16:37:07 -151.549366 0.001055 BFGS: 106 16:37:07 -151.549367 0.001032 BFGS: 107 16:37:08 -151.549367 0.000998 BFGS: 108 16:37:08 -151.549368 0.000970 BFGS: 109 16:37:08 -151.549368 0.000949 BFGS: 110 16:37:08 -151.549369 0.001061 BFGS: 111 16:37:09 -151.549370 0.001106 BFGS: 112 16:37:09 -151.549372 0.000952 BFGS: 113 16:37:09 -151.549373 0.000810 BFGS: 114 16:37:10 -151.549374 0.000800 BFGS: 115 16:37:10 -151.549375 0.000856 BFGS: 116 16:37:10 -151.549376 0.001048 BFGS: 117 16:37:10 -151.549377 0.001096 BFGS: 118 16:37:11 -151.549379 0.000935 BFGS: 119 16:37:11 -151.549380 0.000771 BFGS: 120 16:37:11 -151.549381 0.000809 BFGS: 121 16:37:12 -151.549381 0.000775 BFGS: 122 16:37:12 -151.549382 0.000732 BFGS: 123 16:37:12 -151.549383 0.000845 BFGS: 124 16:37:12 -151.549384 0.000881 BFGS: 125 16:37:13 -151.549385 0.000781 BFGS: 126 16:37:13 -151.549385 0.000682 BFGS: 127 16:37:13 -151.549386 0.000639 BFGS: 128 16:37:14 -151.549386 0.000710 BFGS: 129 16:37:14 -151.549387 0.001090 BFGS: 130 16:37:14 -151.549388 0.001241 BFGS: 131 16:37:15 -151.549389 0.001035 BFGS: 132 16:37:15 -151.549389 0.000684 BFGS: 133 16:37:15 -151.549389 0.000492 BFGS: 134 16:37:16 -151.549390 0.000457 BFGS: 135 16:37:16 -151.549390 0.000559 BFGS: 136 16:37:16 -151.549390 0.000443 BFGS: 137 16:37:16 -151.549390 0.000289 BFGS: 138 16:37:17 -151.549390 0.000293 BFGS: 139 16:37:17 -151.549391 0.000245 BFGS: 140 16:37:17 -151.549391 0.000233 BFGS: 141 16:37:17 -151.549391 0.000177 BFGS: 142 16:37:18 -151.549391 0.000168 BFGS: 143 16:37:18 -151.549391 0.000129 BFGS: 144 16:37:18 -151.549391 0.000128 BFGS: 145 16:37:18 -151.549391 0.000093 BFGS: 146 16:37:18 -151.549391 0.000080 BFGS: 147 16:37:19 -151.549391 0.000067 BFGS: 148 16:37:19 -151.549391 0.000049 BFGS: 149 16:37:19 -151.549391 0.000054 BFGS: 150 16:37:19 -151.549391 0.000035 BFGS: 151 16:37:20 -151.549391 0.000022 BFGS: 152 16:37:20 -151.549391 0.000021 BFGS: 153 16:37:20 -151.549391 0.000017 BFGS: 154 16:37:20 -151.549391 0.000023 BFGS: 155 16:37:21 -151.549391 0.000016 BFGS: 156 16:37:21 -151.549391 0.000014 BFGS: 157 16:37:21 -151.549391 0.000014 BFGS: 158 16:37:21 -151.549391 0.000014 BFGS: 159 16:37:22 -151.549391 0.000014 BFGS: 160 16:37:22 -151.549391 0.000014 BFGS: 161 16:37:22 -151.549391 0.000013 BFGS: 162 16:37:22 -151.549391 0.000013 BFGS: 163 16:37:23 -151.549391 0.000013 BFGS: 164 16:37:23 -151.549391 0.000013 BFGS: 165 16:37:23 -151.549391 0.000012 BFGS: 166 16:37:24 -151.549391 0.000014 BFGS: 167 16:37:24 -151.549391 0.000018 BFGS: 168 16:37:24 -151.549391 0.000017 BFGS: 169 16:37:24 -151.549391 0.000019 BFGS: 170 16:37:25 -151.549391 0.000018 BFGS: 171 16:37:25 -151.549391 0.000014 BFGS: 172 16:37:25 -151.549391 0.000016 BFGS: 173 16:37:25 -151.549391 0.000016 BFGS: 174 16:37:26 -151.549391 0.000009 BFGS: 175 16:37:26 -151.549391 0.000008 BFGS: 176 16:37:26 -151.549391 0.000007 BFGS: 177 16:37:26 -151.549391 0.000006 BFGS: 178 16:37:27 -151.549391 0.000007 BFGS: 179 16:37:27 -151.549391 0.000005 BFGS: 180 16:37:27 -151.549391 0.000003 BFGS: 181 16:37:27 -151.549391 0.000003 BFGS: 182 16:37:28 -151.549391 0.000003 BFGS: 183 16:37:28 -151.549391 0.000002 BFGS: 184 16:37:28 -151.549391 0.000002 BFGS: 185 16:37:28 -151.549391 0.000001 BFGS: 186 16:37:29 -151.549391 0.000001 BFGS: 187 16:37:29 -151.549391 0.000001 BFGS: 188 16:37:29 -151.549391 0.000001 BFGS: 189 16:37:29 -151.549391 0.000001 BFGS: 190 16:37:30 -151.549391 0.000001 BFGS: 191 16:37:30 -151.549391 0.000000 BFGS: 192 16:37:30 -151.549391 0.000000 BFGS: 193 16:37:30 -151.549391 0.000000 BFGS: 194 16:37:30 -151.549391 0.000000 BFGS: 195 16:37:31 -151.549391 0.000000 BFGS: 196 16:37:31 -151.549391 0.000000 BFGS: 197 16:37:31 -151.549391 0.000000 BFGS: 198 16:37:31 -151.549391 0.000000 BFGS: 199 16:37:32 -151.549391 0.000000 BFGS: 200 16:37:32 -151.549391 0.000000 BFGS: 201 16:37:32 -151.549391 0.000000 BFGS: 202 16:37:32 -151.549391 0.000000 BFGS: 203 16:37:33 -151.549391 0.000000 BFGS: 204 16:37:33 -151.549391 0.000000 BFGS: 205 16:37:33 -151.549391 0.000000 BFGS: 206 16:37:33 -151.549391 0.000000 BFGS: 207 16:37:34 -151.549391 0.000000 BFGS: 208 16:37:34 -151.549391 0.000000 BFGS: 209 16:37:34 -151.549391 0.000000 BFGS: 210 16:37:34 -151.549391 0.000000 BFGS: 211 16:37:35 -151.549391 0.000000 BFGS: 212 16:37:35 -151.549391 0.000000 BFGS: 213 16:37:35 -151.549391 0.000000 BFGS: 214 16:37:35 -151.549391 0.000000 BFGS: 215 16:37:36 -151.549391 0.000000 BFGS: 216 16:37:36 -151.549391 0.000000 BFGS: 217 16:37:36 -151.549391 0.000000 BFGS: 218 16:37:36 -151.549391 0.000000 BFGS: 219 16:37:37 -151.549391 0.000000 BFGS: 220 16:37:37 -151.549391 0.000000 BFGS: 221 16:37:37 -151.549391 0.000000 BFGS: 222 16:37:37 -151.549391 0.000000 BFGS: 223 16:37:38 -151.549391 0.000000 BFGS: 224 16:37:38 -151.549391 0.000000 BFGS: 225 16:37:38 -151.549391 0.000000 BFGS: 226 16:37:38 -151.549391 0.000000 BFGS: 227 16:37:39 -151.549391 0.000000 BFGS: 228 16:37:39 -151.549391 0.000000 BFGS: 229 16:37:39 -151.549391 0.000000 BFGS: 230 16:37:39 -151.549391 0.000000 BFGS: 231 16:37:39 -151.549391 0.000000 BFGS: 232 16:37:40 -151.549391 0.000000 BFGS: 233 16:37:40 -151.549391 0.000000 BFGS: 234 16:37:40 -151.549391 0.000000 BFGS: 235 16:37:40 -151.549391 0.000000 BFGS: 236 16:37:41 -151.549391 0.000000 BFGS: 237 16:37:41 -151.549391 0.000000 BFGS: 238 16:37:41 -151.549391 0.000000 BFGS: 239 16:37:41 -151.549391 0.000000 BFGS: 240 16:37:42 -151.549391 0.000000 BFGS: 241 16:37:42 -151.549391 0.000000 BFGS: 242 16:37:42 -151.549391 0.000000 BFGS: 243 16:37:42 -151.549391 0.000000 BFGS: 244 16:37:43 -151.549391 0.000000 BFGS: 245 16:37:43 -151.549391 0.000000 BFGS: 246 16:37:43 -151.549391 0.000000 BFGS: 247 16:37:43 -151.549391 0.000000 BFGS: 248 16:37:44 -151.549391 0.000000 BFGS: 249 16:37:44 -151.549391 0.000000 BFGS: 250 16:37:44 -151.549391 0.000000 BFGS: 251 16:37:44 -151.549391 0.000000 BFGS: 252 16:37:45 -151.549391 0.000000 BFGS: 253 16:37:45 -151.549391 0.000000 BFGS: 254 16:37:45 -151.549391 0.000000 BFGS: 255 16:37:46 -151.549391 0.000000 BFGS: 256 16:37:46 -151.549391 0.000000 BFGS: 257 16:37:46 -151.549391 0.000000 BFGS: 258 16:37:46 -151.549391 0.000000 BFGS: 259 16:37:47 -151.549391 0.000000 BFGS: 260 16:37:47 -151.549391 0.000000 BFGS: 261 16:37:47 -151.549391 0.000000 BFGS: 262 16:37:47 -151.549391 0.000000 BFGS: 263 16:37:48 -151.549391 0.000000 BFGS: 264 16:37:48 -151.549391 0.000000 BFGS: 265 16:37:48 -151.549391 0.000000 BFGS: 266 16:37:48 -151.549391 0.000000 BFGS: 267 16:37:49 -151.549391 0.000000 BFGS: 268 16:37:49 -151.549391 0.000000 BFGS: 269 16:37:49 -151.549391 0.000000 BFGS: 270 16:37:49 -151.549391 0.000000 BFGS: 271 16:37:50 -151.549391 0.000000 BFGS: 272 16:37:50 -151.549391 0.000000 BFGS: 273 16:37:50 -151.549391 0.000000 BFGS: 274 16:37:51 -151.549391 0.000000 BFGS: 275 16:37:51 -151.549391 0.000000 BFGS: 276 16:37:51 -151.549391 0.000000 BFGS: 277 16:37:51 -151.549391 0.000000 BFGS: 278 16:37:52 -151.549391 0.000000 BFGS: 279 16:37:52 -151.549391 0.000000 BFGS: 280 16:37:52 -151.549391 0.000000 BFGS: 281 16:37:52 -151.549391 0.000000 BFGS: 282 16:37:53 -151.549391 0.000000 BFGS: 283 16:37:53 -151.549391 0.000000 BFGS: 284 16:37:53 -151.549391 0.000000 BFGS: 285 16:37:53 -151.549391 0.000000 BFGS: 286 16:37:54 -151.549391 0.000000 BFGS: 287 16:37:54 -151.549391 0.000000 BFGS: 288 16:37:54 -151.549391 0.000000 BFGS: 289 16:37:54 -151.549391 0.000000 BFGS: 290 16:37:55 -151.549391 0.000000 BFGS: 291 16:37:55 -151.549391 0.000000 BFGS: 292 16:37:55 -151.549391 0.000000 BFGS: 293 16:37:55 -151.549391 0.000000 BFGS: 294 16:37:56 -151.549391 0.000000 BFGS: 295 16:37:56 -151.549391 0.000000 BFGS: 296 16:37:56 -151.549391 0.000000 BFGS: 297 16:37:56 -151.549391 0.000000 BFGS: 298 16:37:57 -151.549391 0.000000 BFGS: 299 16:37:57 -151.549391 0.000000 BFGS: 300 16:37:57 -151.549391 0.000000 BFGS: 301 16:37:57 -151.549391 0.000000 BFGS: 302 16:37:58 -151.549391 0.000000 BFGS: 303 16:37:58 -151.549391 0.000000 BFGS: 304 16:37:58 -151.549391 0.000000 BFGS: 305 16:37:59 -151.549391 0.000000 BFGS: 306 16:37:59 -151.549391 0.000000 BFGS: 307 16:37:59 -151.549391 0.000000 BFGS: 308 16:37:59 -151.549391 0.000000 BFGS: 309 16:38:00 -151.549391 0.000000 BFGS: 310 16:38:00 -151.549391 0.000000 BFGS: 311 16:38:00 -151.549391 0.000000 BFGS: 312 16:38:00 -151.549391 0.000000 BFGS: 313 16:38:01 -151.549391 0.000000 BFGS: 314 16:38:01 -151.549391 0.000000 BFGS: 315 16:38:01 -151.549391 0.000000 BFGS: 316 16:38:01 -151.549391 0.000000 BFGS: 317 16:38:02 -151.549391 0.000000 BFGS: 318 16:38:02 -151.549391 0.000000 BFGS: 319 16:38:02 -151.549391 0.000000 BFGS: 320 16:38:02 -151.549391 0.000000 BFGS: 321 16:38:03 -151.549391 0.000000 BFGS: 322 16:38:03 -151.549391 0.000000 BFGS: 323 16:38:03 -151.549391 0.000000 BFGS: 324 16:38:04 -151.549391 0.000000 BFGS: 325 16:38:04 -151.549391 0.000000 BFGS: 326 16:38:04 -151.549391 0.000000 BFGS: 327 16:38:04 -151.549391 0.000000 BFGS: 328 16:38:05 -151.549391 0.000000 BFGS: 329 16:38:05 -151.549391 0.000000 BFGS: 330 16:38:05 -151.549391 0.000000 BFGS: 331 16:38:05 -151.549391 0.000000 BFGS: 332 16:38:06 -151.549391 0.000000 BFGS: 333 16:38:06 -151.549391 0.000000 BFGS: 334 16:38:06 -151.549391 0.000000 BFGS: 335 16:38:06 -151.549391 0.000000 BFGS: 336 16:38:07 -151.549391 0.000000 BFGS: 337 16:38:07 -151.549391 0.000000 BFGS: 338 16:38:07 -151.549391 0.000000 BFGS: 339 16:38:07 -151.549391 0.000000 BFGS: 340 16:38:08 -151.549391 0.000000 BFGS: 341 16:38:08 -151.549391 0.000000 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