element(s): ['Ni', 'Zr'] AFLOW prototype label: A21B8_aP29_2_a10i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4261', '1.2435069', '1.3213924', '75.4139', '68.083', '75.2667', '0.099540252', '0.28170712', '0.84649221', '0.11813965', '0.55598039', '0.34904489', '0.13574087', '0.21201089', '0.34301696', '0.30370158', '0.24433286', '0.54178344', '0.31549768', '0.098317898', '0.03741441', '0.31818846', '0.74322189', '0.048109427', '0.4840127', '0.70837867', '0.27552444', '0.48514104', '0.38368075', '0.24393599', '0.71413811', '0.11281404', '0.47104911', '0.9017931', '0.24222573', '0.1525458', '0.069634681', '0.90329251', '0.31415188', '0.2507955', '0.43581667', '0.034245221', '0.24636765', '0.55852943', '0.60794556', '0.56706413', '0.038312977', '0.24666593'] model name: EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0.09954025 0.28170712 0.84649221] [0.11813965 0.55598039 0.34904489] [0.13574087 0.21201089 0.34301696] [0.30370158 0.24433286 0.54178344] [0.31549768 0.0983179 0.03741441] [0.31818846 0.74322189 0.04810943] [0.4840127 0.70837867 0.27552444] [0.48514104 0.38368075 0.24393599] [0.71413811 0.11281404 0.47104911] [0.9017931 0.24222573 0.1525458 ] [0.06963468 0.90329251 0.31415188] [0.2507955 0.43581667 0.03424522] [0.24636765 0.55852943 0.60794556] [0.56706413 0.03831298 0.24666593]] spacegroup = 2 cell = [[6.4261, 0, 0], [2.0322462675744, 7.7281600603203, 0], [3.1695259537319, 1.3776511372463, 7.7562914161772]] ========================================= Step Time Energy fmax BFGS: 0 12:44:54 -158.857201 0.799953 BFGS: 1 12:44:54 -158.948356 0.779504 BFGS: 2 12:44:54 -159.200888 0.699679 BFGS: 3 12:44:54 -159.297504 0.631283 BFGS: 4 12:44:54 -159.335393 0.591555 BFGS: 5 12:44:54 -159.394548 0.531394 BFGS: 6 12:44:55 -159.449835 0.473557 BFGS: 7 12:44:55 -159.497483 0.418503 BFGS: 8 12:44:55 -159.534430 0.366954 BFGS: 9 12:44:55 -159.562004 0.319368 BFGS: 10 12:44:55 -159.586395 0.293972 BFGS: 11 12:44:55 -159.612578 0.319470 BFGS: 12 12:44:55 -159.640772 0.306768 BFGS: 13 12:44:55 -159.668863 0.310428 BFGS: 14 12:44:55 -159.693993 0.328308 BFGS: 15 12:44:55 -159.713853 0.345028 BFGS: 16 12:44:55 -159.728397 0.356894 BFGS: 17 12:44:56 -159.741943 0.360164 BFGS: 18 12:44:56 -159.763360 0.355237 BFGS: 19 12:44:56 -159.782685 0.341726 BFGS: 20 12:44:56 -159.800003 0.322193 BFGS: 21 12:44:56 -159.815598 0.299226 BFGS: 22 12:44:56 -159.830330 0.274718 BFGS: 23 12:44:56 -159.844848 0.249527 BFGS: 24 12:44:56 -159.859350 0.235109 BFGS: 25 12:44:56 -159.873728 0.233087 BFGS: 26 12:44:56 -159.887696 0.221831 BFGS: 27 12:44:56 -159.900847 0.201903 BFGS: 28 12:44:57 -159.912691 0.174959 BFGS: 29 12:44:57 -159.922709 0.144172 BFGS: 30 12:44:57 -159.930431 0.131449 BFGS: 31 12:44:57 -159.935020 0.119760 BFGS: 32 12:44:57 -159.942556 0.099208 BFGS: 33 12:44:57 -159.946883 0.095499 BFGS: 34 12:44:57 -159.950537 0.092160 BFGS: 35 12:44:57 -159.952821 0.094758 BFGS: 36 12:44:57 -159.954783 0.099044 BFGS: 37 12:44:57 -159.956864 0.101897 BFGS: 38 12:44:57 -159.959776 0.100696 BFGS: 39 12:44:58 -159.963403 0.098825 BFGS: 40 12:44:58 -159.967274 0.103471 BFGS: 41 12:44:58 -159.971242 0.100823 BFGS: 42 12:44:58 -159.975951 0.115255 BFGS: 43 12:44:58 -159.981420 0.129219 BFGS: 44 12:44:58 -159.986180 0.118834 BFGS: 45 12:44:58 -159.989295 0.102778 BFGS: 46 12:44:58 -159.991669 0.090005 BFGS: 47 12:44:58 -159.994173 0.075453 BFGS: 48 12:44:58 -159.996565 0.055271 BFGS: 49 12:44:58 -159.998294 0.061920 BFGS: 50 12:44:58 -159.999545 0.070764 BFGS: 51 12:44:58 -160.000988 0.063662 BFGS: 52 12:44:59 -160.002984 0.057484 BFGS: 53 12:44:59 -160.005199 0.056975 BFGS: 54 12:44:59 -160.007114 0.068717 BFGS: 55 12:44:59 -160.008948 0.081782 BFGS: 56 12:44:59 -160.011533 0.102511 BFGS: 57 12:44:59 -160.014299 0.117841 BFGS: 58 12:44:59 -160.017202 0.132705 BFGS: 59 12:44:59 -160.021422 0.146807 BFGS: 60 12:44:59 -160.027470 0.159303 BFGS: 61 12:44:59 -160.035475 0.170404 BFGS: 62 12:44:59 -160.045353 0.180302 BFGS: 63 12:44:59 -160.056838 0.196752 BFGS: 64 12:44:59 -160.069590 0.216350 BFGS: 65 12:44:59 -160.083205 0.236190 BFGS: 66 12:44:59 -160.097857 0.254472 BFGS: 67 12:44:59 -160.112722 0.274140 BFGS: 68 12:44:59 -160.127652 0.293753 BFGS: 69 12:44:59 -160.142608 0.313486 BFGS: 70 12:44:59 -160.157552 0.332922 BFGS: 71 12:44:59 -160.172523 0.351963 BFGS: 72 12:44:59 -160.187586 0.370376 BFGS: 73 12:44:59 -160.202842 0.388131 BFGS: 74 12:44:59 -160.218378 0.405217 BFGS: 75 12:45:00 -160.234279 0.421571 BFGS: 76 12:45:00 -160.250610 0.437085 BFGS: 77 12:45:00 -160.267383 0.451530 BFGS: 78 12:45:00 -160.284641 0.464345 BFGS: 79 12:45:00 -160.302525 0.475419 BFGS: 80 12:45:00 -160.321197 0.484366 BFGS: 81 12:45:00 -160.340793 0.491178 BFGS: 82 12:45:00 -160.361378 0.495515 BFGS: 83 12:45:00 -160.382951 0.497713 BFGS: 84 12:45:01 -160.405458 0.497296 BFGS: 85 12:45:01 -160.428741 0.495216 BFGS: 86 12:45:01 -160.452722 0.489939 BFGS: 87 12:45:01 -160.477220 0.483529 BFGS: 88 12:45:01 -160.502260 0.472306 BFGS: 89 12:45:01 -160.527586 0.461367 BFGS: 90 12:45:01 -160.553452 0.443851 BFGS: 91 12:45:02 -160.579816 0.426624 BFGS: 92 12:45:02 -160.607064 0.402675 BFGS: 93 12:45:02 -160.635361 0.376453 BFGS: 94 12:45:02 -160.664742 0.344436 BFGS: 95 12:45:02 -160.695328 0.308464 BFGS: 96 12:45:02 -160.726558 0.275489 BFGS: 97 12:45:02 -160.756353 0.281938 BFGS: 98 12:45:02 -160.782100 0.281185 BFGS: 99 12:45:02 -160.804931 0.272260 BFGS: 100 12:45:02 -160.825512 0.257487 BFGS: 101 12:45:02 -160.844268 0.236416 BFGS: 102 12:45:03 -160.861503 0.209342 BFGS: 103 12:45:03 -160.877566 0.211349 BFGS: 104 12:45:03 -160.893371 0.205592 BFGS: 105 12:45:03 -160.911272 0.197527 BFGS: 106 12:45:03 -160.925402 0.178159 BFGS: 107 12:45:03 -160.939722 0.163194 BFGS: 108 12:45:04 -160.948995 0.143549 BFGS: 109 12:45:04 -160.955788 0.117798 BFGS: 110 12:45:04 -160.960877 0.092126 BFGS: 111 12:45:04 -160.964855 0.090964 BFGS: 112 12:45:04 -160.967537 0.073830 BFGS: 113 12:45:04 -160.971074 0.061877 BFGS: 114 12:45:04 -160.972842 0.057440 BFGS: 115 12:45:05 -160.974186 0.052630 BFGS: 116 12:45:05 -160.975471 0.049310 BFGS: 117 12:45:05 -160.976833 0.050254 BFGS: 118 12:45:05 -160.977845 0.045619 BFGS: 119 12:45:05 -160.978484 0.044785 BFGS: 120 12:45:06 -160.978947 0.036592 BFGS: 121 12:45:06 -160.979388 0.023152 BFGS: 122 12:45:07 -160.979763 0.025374 BFGS: 123 12:45:07 -160.980027 0.024501 BFGS: 124 12:45:07 -160.980246 0.026010 BFGS: 125 12:45:07 -160.980472 0.023303 BFGS: 126 12:45:07 -160.980685 0.019673 BFGS: 127 12:45:07 -160.980855 0.026006 BFGS: 128 12:45:07 -160.981010 0.025973 BFGS: 129 12:45:07 -160.981198 0.021095 BFGS: 130 12:45:07 -160.981432 0.023472 BFGS: 131 12:45:08 -160.981664 0.027252 BFGS: 132 12:45:08 -160.981857 0.032820 BFGS: 133 12:45:08 -160.982033 0.030140 BFGS: 134 12:45:08 -160.982216 0.019569 BFGS: 135 12:45:08 -160.982382 0.018370 BFGS: 136 12:45:08 -160.982492 0.017928 BFGS: 137 12:45:08 -160.982566 0.016924 BFGS: 138 12:45:09 -160.982648 0.015500 BFGS: 139 12:45:09 -160.982759 0.013699 BFGS: 140 12:45:09 -160.982880 0.016981 BFGS: 141 12:45:09 -160.982984 0.018326 BFGS: 142 12:45:09 -160.983081 0.015752 BFGS: 143 12:45:09 -160.983202 0.014150 BFGS: 144 12:45:09 -160.983341 0.011761 BFGS: 145 12:45:10 -160.983445 0.011279 BFGS: 146 12:45:10 -160.983493 0.012337 BFGS: 147 12:45:10 -160.983520 0.012444 BFGS: 148 12:45:10 -160.983550 0.010962 BFGS: 149 12:45:10 -160.983581 0.007525 BFGS: 150 12:45:11 -160.983601 0.006010 BFGS: 151 12:45:11 -160.983610 0.004856 BFGS: 152 12:45:11 -160.983617 0.003427 BFGS: 153 12:45:11 -160.983626 0.003241 BFGS: 154 12:45:11 -160.983633 0.003093 BFGS: 155 12:45:11 -160.983637 0.003200 BFGS: 156 12:45:11 -160.983639 0.002728 BFGS: 157 12:45:12 -160.983642 0.002376 BFGS: 158 12:45:12 -160.983645 0.002310 BFGS: 159 12:45:12 -160.983647 0.002329 BFGS: 160 12:45:12 -160.983648 0.002434 BFGS: 161 12:45:12 -160.983650 0.002516 BFGS: 162 12:45:12 -160.983652 0.002498 BFGS: 163 12:45:12 -160.983654 0.002251 BFGS: 164 12:45:12 -160.983656 0.001857 BFGS: 165 12:45:13 -160.983657 0.001643 BFGS: 166 12:45:13 -160.983658 0.001728 BFGS: 167 12:45:13 -160.983659 0.001508 BFGS: 168 12:45:13 -160.983661 0.001414 BFGS: 169 12:45:13 -160.983662 0.001479 BFGS: 170 12:45:13 -160.983662 0.001189 BFGS: 171 12:45:13 -160.983663 0.001169 BFGS: 172 12:45:13 -160.983663 0.000884 BFGS: 173 12:45:13 -160.983664 0.000687 BFGS: 174 12:45:14 -160.983664 0.000634 BFGS: 175 12:45:14 -160.983664 0.000631 BFGS: 176 12:45:14 -160.983664 0.000539 BFGS: 177 12:45:14 -160.983664 0.000469 BFGS: 178 12:45:14 -160.983665 0.000503 BFGS: 179 12:45:14 -160.983665 0.000384 BFGS: 180 12:45:14 -160.983665 0.000225 BFGS: 181 12:45:14 -160.983665 0.000193 BFGS: 182 12:45:14 -160.983665 0.000188 BFGS: 183 12:45:15 -160.983665 0.000193 BFGS: 184 12:45:15 -160.983665 0.000141 BFGS: 185 12:45:15 -160.983665 0.000091 BFGS: 186 12:45:15 -160.983665 0.000095 BFGS: 187 12:45:15 -160.983665 0.000083 BFGS: 188 12:45:15 -160.983665 0.000081 BFGS: 189 12:45:15 -160.983665 0.000079 BFGS: 190 12:45:16 -160.983665 0.000056 BFGS: 191 12:45:16 -160.983665 0.000030 BFGS: 192 12:45:16 -160.983665 0.000025 BFGS: 193 12:45:16 -160.983665 0.000026 BFGS: 194 12:45:16 -160.983665 0.000024 BFGS: 195 12:45:16 -160.983665 0.000017 BFGS: 196 12:45:16 -160.983665 0.000012 BFGS: 197 12:45:16 -160.983665 0.000011 BFGS: 198 12:45:17 -160.983665 0.000010 BFGS: 199 12:45:17 -160.983665 0.000008 BFGS: 200 12:45:17 -160.983665 0.000006 BFGS: 201 12:45:17 -160.983665 0.000005 BFGS: 202 12:45:17 -160.983665 0.000004 BFGS: 203 12:45:17 -160.983665 0.000003 BFGS: 204 12:45:17 -160.983665 0.000002 BFGS: 205 12:45:17 -160.983665 0.000002 BFGS: 206 12:45:17 -160.983665 0.000002 BFGS: 207 12:45:18 -160.983665 0.000001 BFGS: 208 12:45:18 -160.983665 0.000001 BFGS: 209 12:45:18 -160.983665 0.000001 BFGS: 210 12:45:18 -160.983665 0.000001 BFGS: 211 12:45:18 -160.983665 0.000001 BFGS: 212 12:45:18 -160.983665 0.000001 BFGS: 213 12:45:19 -160.983665 0.000001 BFGS: 214 12:45:19 -160.983665 0.000000 BFGS: 215 12:45:19 -160.983665 0.000000 BFGS: 216 12:45:19 -160.983665 0.000000 BFGS: 217 12:45:19 -160.983665 0.000000 BFGS: 218 12:45:19 -160.983665 0.000000 BFGS: 219 12:45:20 -160.983665 0.000000 BFGS: 220 12:45:20 -160.983665 0.000000 BFGS: 221 12:45:20 -160.983665 0.000000 BFGS: 222 12:45:20 -160.983665 0.000000 BFGS: 223 12:45:20 -160.983665 0.000000 BFGS: 224 12:45:20 -160.983665 0.000000 BFGS: 225 12:45:20 -160.983665 0.000000 BFGS: 226 12:45:21 -160.983665 0.000000 BFGS: 227 12:45:21 -160.983665 0.000000 BFGS: 228 12:45:21 -160.983665 0.000000 BFGS: 229 12:45:21 -160.983665 0.000000 BFGS: 230 12:45:21 -160.983665 0.000000 BFGS: 231 12:45:21 -160.983665 0.000000 BFGS: 232 12:45:21 -160.983665 0.000000 BFGS: 233 12:45:21 -160.983665 0.000000 BFGS: 234 12:45:21 -160.983665 0.000000 BFGS: 235 12:45:21 -160.983665 0.000000 BFGS: 236 12:45:21 -160.983665 0.000000 BFGS: 237 12:45:21 -160.983665 0.000000 BFGS: 238 12:45:22 -160.983665 0.000000 BFGS: 239 12:45:22 -160.983665 0.000000 BFGS: 240 12:45:22 -160.983665 0.000000 BFGS: 241 12:45:22 -160.983665 0.000000 BFGS: 242 12:45:22 -160.983665 0.000000 BFGS: 243 12:45:22 -160.983665 0.000000 BFGS: 244 12:45:22 -160.983665 0.000000 BFGS: 245 12:45:22 -160.983665 0.000000 BFGS: 246 12:45:22 -160.983665 0.000000 BFGS: 247 12:45:22 -160.983665 0.000000 BFGS: 248 12:45:22 -160.983665 0.000000 BFGS: 249 12:45:22 -160.983665 0.000000 BFGS: 250 12:45:22 -160.983665 0.000000 BFGS: 251 12:45:22 -160.983665 0.000000 BFGS: 252 12:45:22 -160.983665 0.000000 BFGS: 253 12:45:22 -160.983665 0.000000 BFGS: 254 12:45:23 -160.983665 0.000000 BFGS: 255 12:45:23 -160.983665 0.000000 BFGS: 256 12:45:23 -160.983665 0.000000 BFGS: 257 12:45:23 -160.983665 0.000000 BFGS: 258 12:45:23 -160.983665 0.000000 BFGS: 259 12:45:23 -160.983665 0.000000 BFGS: 260 12:45:23 -160.983665 0.000000 BFGS: 261 12:45:23 -160.983665 0.000000 BFGS: 262 12:45:23 -160.983665 0.000000 BFGS: 263 12:45:23 -160.983665 0.000000 BFGS: 264 12:45:23 -160.983665 0.000000 BFGS: 265 12:45:24 -160.983665 0.000000 BFGS: 266 12:45:24 -160.983665 0.000000 BFGS: 267 12:45:24 -160.983665 0.000000 BFGS: 268 12:45:24 -160.983665 0.000000 BFGS: 269 12:45:24 -160.983665 0.000000 BFGS: 270 12:45:24 -160.983665 0.000000 BFGS: 271 12:45:24 -160.983665 0.000000 BFGS: 272 12:45:24 -160.983665 0.000000 BFGS: 273 12:45:24 -160.983665 0.000000 BFGS: 274 12:45:24 -160.983665 0.000000 BFGS: 275 12:45:25 -160.983665 0.000000 BFGS: 276 12:45:25 -160.983665 0.000000 BFGS: 277 12:45:25 -160.983665 0.000000 BFGS: 278 12:45:25 -160.983665 0.000000 BFGS: 279 12:45:25 -160.983665 0.000000 BFGS: 280 12:45:25 -160.983665 0.000000 BFGS: 281 12:45:25 -160.983665 0.000000 BFGS: 282 12:45:25 -160.983665 0.000000 BFGS: 283 12:45:25 -160.983665 0.000000 BFGS: 284 12:45:25 -160.983665 0.000000 BFGS: 285 12:45:25 -160.983665 0.000000 BFGS: 286 12:45:25 -160.983665 0.000000 BFGS: 287 12:45:25 -160.983665 0.000000 BFGS: 288 12:45:25 -160.983665 0.000000 BFGS: 289 12:45:26 -160.983665 0.000000 BFGS: 290 12:45:26 -160.983665 0.000000 BFGS: 291 12:45:26 -160.983665 0.000000 BFGS: 292 12:45:26 -160.983665 0.000000 BFGS: 293 12:45:26 -160.983665 0.000000 BFGS: 294 12:45:26 -160.983665 0.000000 BFGS: 295 12:45:26 -160.983665 0.000000 Minimization converged after 295 steps. Maximum force component: 8.716561023316974e-09 eV/Angstrom Maximum stress component: 3.2991207011099013e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0. 0. 0. ] [0.10542995 0.27757595 0.84645415] [0.89457005 0.72242405 0.15354585] [0.11891053 0.62331189 0.34147232] [0.88108947 0.37668811 0.65852768] [0.11319821 0.2850152 0.35345226] [0.88680179 0.7149848 0.64654774] [0.3128627 0.15075387 0.53437985] [0.6871373 0.84924613 0.46562015] [0.31309975 0.13143005 0.0457395 ] [0.68690025 0.86856995 0.9542605 ] [0.30874636 0.78846564 0.03989623] [0.69125364 0.21153436 0.96010377] [0.49303317 0.69133554 0.24791129] [0.50696683 0.30866446 0.75208871] [0.49441304 0.36429129 0.25637804] [0.50558696 0.63570871 0.74362196] [0.704791 0.18827446 0.46573878] [0.295209 0.81172554 0.53426122] [0.89856022 0.29192671 0.1597097 ] [0.10143978 0.70807329 0.8402903 ] [0.074006 0.95495595 0.31073715] [0.925994 0.04504405 0.68926285] [0.2592 0.4640365 0.04722424] [0.7408 0.5359635 0.95277576] [0.26499263 0.47906662 0.56641984] [0.73500737 0.52093338 0.43358016] [0.56547492 0.02830039 0.23935893] [0.43452508 0.97169961 0.76064107]] cellpar = Cell([[6.506705483161457, -0.4223520280101887, -0.0758259095364028], [1.5399536526336945, 7.481726099716653, -0.6964978529913252], [3.0627563340795865, 0.5275867503765634, 7.903832700770737]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.16324740e-09 -8.37452499e-09 7.28109514e-10] [ 2.16324740e-09 8.37452499e-09 -7.28109514e-10] [-1.45188453e-09 1.19217789e-09 -2.04361163e-10] [ 1.45188453e-09 -1.19217789e-09 2.04361163e-10] [ 4.46203842e-09 2.05202739e-09 4.75093481e-10] [-4.46203842e-09 -2.05202739e-09 -4.75093481e-10] [ 3.75874567e-09 -8.14244732e-10 -3.42664296e-10] [-3.75874567e-09 8.14244732e-10 3.42664296e-10] [ 2.69374618e-09 1.37071183e-09 3.29846324e-09] [-2.69374618e-09 -1.37071183e-09 -3.29846324e-09] [ 1.43067837e-10 3.85346485e-09 -3.42831171e-10] [-1.43067837e-10 -3.85346485e-09 3.42831171e-10] [-2.21646003e-09 -5.76287369e-09 -8.71656102e-09] [ 2.21646003e-09 5.76287369e-09 8.71656102e-09] [ 1.00733641e-09 2.04054253e-10 -2.06983238e-09] [-1.00733641e-09 -2.04054253e-10 2.06983238e-09] [ 4.97096474e-09 2.35278820e-10 7.69409510e-09] [-4.97096474e-09 -2.35278820e-10 -7.69409510e-09] [-1.12849347e-09 -6.24516293e-09 5.48958969e-09] [ 1.12849347e-09 6.24516293e-09 -5.48958969e-09] [-9.65726892e-10 3.05767708e-09 -6.35898125e-10] [ 9.65726892e-10 -3.05767708e-09 6.35898125e-10] [-2.43845003e-09 5.36507640e-09 -7.50906238e-10] [ 2.43845003e-09 -5.36507640e-09 7.50906238e-10] [-2.35491975e-09 2.76278911e-09 -4.06222427e-10] [ 2.35491975e-09 -2.76278911e-09 4.06222427e-10] [ 4.48253642e-09 9.23982943e-11 -1.68960994e-09] [-4.48253642e-09 -9.23982943e-11 1.68960994e-09]] stress = [ 5.99773908e-11 3.29912070e-10 2.44925486e-10 -8.64877837e-12 -6.18535413e-11 -1.35482220e-10] energy per atom = -5.551160851803629 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0