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 16:39:57 -158.857201 0.8000 BFGS: 1 16:39:57 -158.948356 0.7795 BFGS: 2 16:39:57 -159.200888 0.6997 BFGS: 3 16:39:57 -159.297504 0.6313 BFGS: 4 16:39:57 -159.335393 0.5916 BFGS: 5 16:39:57 -159.394548 0.5314 BFGS: 6 16:39:57 -159.449835 0.4736 BFGS: 7 16:39:57 -159.497483 0.4185 BFGS: 8 16:39:57 -159.534430 0.3670 BFGS: 9 16:39:57 -159.562004 0.3194 BFGS: 10 16:39:57 -159.586395 0.2940 BFGS: 11 16:39:57 -159.612578 0.3195 BFGS: 12 16:39:57 -159.640772 0.3068 BFGS: 13 16:39:57 -159.668863 0.3104 BFGS: 14 16:39:57 -159.693993 0.3283 BFGS: 15 16:39:58 -159.713853 0.3450 BFGS: 16 16:39:58 -159.728397 0.3569 BFGS: 17 16:39:58 -159.741943 0.3602 BFGS: 18 16:39:58 -159.763360 0.3552 BFGS: 19 16:39:58 -159.782685 0.3417 BFGS: 20 16:39:58 -159.800003 0.3222 BFGS: 21 16:39:58 -159.815598 0.2992 BFGS: 22 16:39:58 -159.830330 0.2747 BFGS: 23 16:39:58 -159.844848 0.2495 BFGS: 24 16:39:58 -159.859350 0.2351 BFGS: 25 16:39:58 -159.873728 0.2331 BFGS: 26 16:39:58 -159.887696 0.2218 BFGS: 27 16:39:58 -159.900847 0.2019 BFGS: 28 16:39:58 -159.912691 0.1750 BFGS: 29 16:39:58 -159.922709 0.1442 BFGS: 30 16:39:58 -159.930431 0.1314 BFGS: 31 16:39:58 -159.935020 0.1198 BFGS: 32 16:39:58 -159.942556 0.0992 BFGS: 33 16:39:58 -159.946883 0.0955 BFGS: 34 16:39:58 -159.950537 0.0922 BFGS: 35 16:39:59 -159.952821 0.0948 BFGS: 36 16:39:59 -159.954783 0.0990 BFGS: 37 16:39:59 -159.956864 0.1019 BFGS: 38 16:39:59 -159.959776 0.1007 BFGS: 39 16:39:59 -159.963403 0.0988 BFGS: 40 16:39:59 -159.967274 0.1035 BFGS: 41 16:39:59 -159.971242 0.1008 BFGS: 42 16:39:59 -159.975951 0.1153 BFGS: 43 16:39:59 -159.981420 0.1292 BFGS: 44 16:39:59 -159.986180 0.1188 BFGS: 45 16:39:59 -159.989295 0.1028 BFGS: 46 16:39:59 -159.991669 0.0900 BFGS: 47 16:39:59 -159.994173 0.0755 BFGS: 48 16:39:59 -159.996565 0.0553 BFGS: 49 16:39:59 -159.998294 0.0619 BFGS: 50 16:39:59 -159.999545 0.0708 BFGS: 51 16:39:59 -160.000988 0.0637 BFGS: 52 16:39:59 -160.002984 0.0575 BFGS: 53 16:39:59 -160.005199 0.0570 BFGS: 54 16:39:59 -160.007114 0.0687 BFGS: 55 16:39:59 -160.008948 0.0818 BFGS: 56 16:39:59 -160.011533 0.1025 BFGS: 57 16:39:59 -160.014299 0.1178 BFGS: 58 16:39:59 -160.017202 0.1327 BFGS: 59 16:39:59 -160.021422 0.1468 BFGS: 60 16:39:59 -160.027470 0.1593 BFGS: 61 16:39:59 -160.035475 0.1704 BFGS: 62 16:40:00 -160.045353 0.1803 BFGS: 63 16:40:00 -160.056838 0.1968 BFGS: 64 16:40:00 -160.069590 0.2164 BFGS: 65 16:40:00 -160.083205 0.2362 BFGS: 66 16:40:00 -160.097857 0.2545 BFGS: 67 16:40:00 -160.112722 0.2741 BFGS: 68 16:40:00 -160.127652 0.2938 BFGS: 69 16:40:00 -160.142608 0.3135 BFGS: 70 16:40:00 -160.157552 0.3329 BFGS: 71 16:40:00 -160.172523 0.3520 BFGS: 72 16:40:00 -160.187586 0.3704 BFGS: 73 16:40:00 -160.202842 0.3881 BFGS: 74 16:40:00 -160.218378 0.4052 BFGS: 75 16:40:00 -160.234279 0.4216 BFGS: 76 16:40:00 -160.250610 0.4371 BFGS: 77 16:40:00 -160.267383 0.4515 BFGS: 78 16:40:00 -160.284641 0.4643 BFGS: 79 16:40:00 -160.302525 0.4754 BFGS: 80 16:40:01 -160.321197 0.4844 BFGS: 81 16:40:01 -160.340793 0.4912 BFGS: 82 16:40:01 -160.361378 0.4955 BFGS: 83 16:40:01 -160.382951 0.4977 BFGS: 84 16:40:01 -160.405458 0.4973 BFGS: 85 16:40:01 -160.428741 0.4952 BFGS: 86 16:40:01 -160.452722 0.4899 BFGS: 87 16:40:01 -160.477220 0.4835 BFGS: 88 16:40:01 -160.502260 0.4723 BFGS: 89 16:40:01 -160.527586 0.4614 BFGS: 90 16:40:01 -160.553452 0.4439 BFGS: 91 16:40:01 -160.579816 0.4266 BFGS: 92 16:40:01 -160.607064 0.4027 BFGS: 93 16:40:01 -160.635361 0.3765 BFGS: 94 16:40:02 -160.664742 0.3444 BFGS: 95 16:40:02 -160.695328 0.3085 BFGS: 96 16:40:02 -160.726558 0.2755 BFGS: 97 16:40:02 -160.756353 0.2819 BFGS: 98 16:40:02 -160.782100 0.2812 BFGS: 99 16:40:02 -160.804931 0.2723 BFGS: 100 16:40:02 -160.825512 0.2575 BFGS: 101 16:40:02 -160.844268 0.2364 BFGS: 102 16:40:02 -160.861503 0.2093 BFGS: 103 16:40:02 -160.877566 0.2113 BFGS: 104 16:40:02 -160.893371 0.2056 BFGS: 105 16:40:02 -160.911272 0.1975 BFGS: 106 16:40:03 -160.925402 0.1782 BFGS: 107 16:40:03 -160.939722 0.1632 BFGS: 108 16:40:03 -160.948995 0.1435 BFGS: 109 16:40:03 -160.955788 0.1178 BFGS: 110 16:40:03 -160.960877 0.0921 BFGS: 111 16:40:03 -160.964855 0.0910 BFGS: 112 16:40:03 -160.967537 0.0738 BFGS: 113 16:40:04 -160.971074 0.0619 BFGS: 114 16:40:04 -160.972842 0.0574 BFGS: 115 16:40:04 -160.974186 0.0526 BFGS: 116 16:40:04 -160.975471 0.0493 BFGS: 117 16:40:04 -160.976833 0.0503 BFGS: 118 16:40:04 -160.977845 0.0456 BFGS: 119 16:40:04 -160.978484 0.0448 BFGS: 120 16:40:04 -160.978947 0.0366 BFGS: 121 16:40:04 -160.979388 0.0232 BFGS: 122 16:40:04 -160.979763 0.0254 BFGS: 123 16:40:04 -160.980027 0.0245 BFGS: 124 16:40:05 -160.980246 0.0260 BFGS: 125 16:40:05 -160.980472 0.0233 BFGS: 126 16:40:05 -160.980685 0.0197 BFGS: 127 16:40:05 -160.980855 0.0260 BFGS: 128 16:40:05 -160.981010 0.0260 BFGS: 129 16:40:05 -160.981198 0.0211 BFGS: 130 16:40:05 -160.981432 0.0235 BFGS: 131 16:40:05 -160.981664 0.0273 BFGS: 132 16:40:05 -160.981857 0.0328 BFGS: 133 16:40:06 -160.982033 0.0301 BFGS: 134 16:40:06 -160.982216 0.0196 BFGS: 135 16:40:06 -160.982382 0.0184 BFGS: 136 16:40:06 -160.982492 0.0179 BFGS: 137 16:40:06 -160.982566 0.0169 BFGS: 138 16:40:06 -160.982648 0.0155 BFGS: 139 16:40:06 -160.982759 0.0137 BFGS: 140 16:40:06 -160.982880 0.0170 BFGS: 141 16:40:06 -160.982984 0.0183 BFGS: 142 16:40:06 -160.983081 0.0158 BFGS: 143 16:40:06 -160.983202 0.0142 BFGS: 144 16:40:07 -160.983341 0.0118 BFGS: 145 16:40:07 -160.983445 0.0113 BFGS: 146 16:40:07 -160.983493 0.0123 BFGS: 147 16:40:07 -160.983520 0.0124 BFGS: 148 16:40:07 -160.983550 0.0110 BFGS: 149 16:40:07 -160.983581 0.0075 BFGS: 150 16:40:07 -160.983601 0.0060 BFGS: 151 16:40:07 -160.983610 0.0049 BFGS: 152 16:40:07 -160.983617 0.0034 BFGS: 153 16:40:07 -160.983626 0.0032 BFGS: 154 16:40:07 -160.983633 0.0031 BFGS: 155 16:40:07 -160.983637 0.0032 BFGS: 156 16:40:07 -160.983639 0.0027 BFGS: 157 16:40:07 -160.983642 0.0024 BFGS: 158 16:40:08 -160.983645 0.0023 BFGS: 159 16:40:08 -160.983647 0.0023 BFGS: 160 16:40:08 -160.983648 0.0024 BFGS: 161 16:40:08 -160.983650 0.0025 BFGS: 162 16:40:08 -160.983652 0.0025 BFGS: 163 16:40:08 -160.983654 0.0023 BFGS: 164 16:40:08 -160.983656 0.0019 BFGS: 165 16:40:08 -160.983657 0.0016 BFGS: 166 16:40:08 -160.983658 0.0017 BFGS: 167 16:40:08 -160.983659 0.0015 BFGS: 168 16:40:08 -160.983661 0.0014 BFGS: 169 16:40:09 -160.983662 0.0015 BFGS: 170 16:40:09 -160.983662 0.0012 BFGS: 171 16:40:09 -160.983663 0.0012 BFGS: 172 16:40:09 -160.983663 0.0009 BFGS: 173 16:40:09 -160.983664 0.0007 BFGS: 174 16:40:09 -160.983664 0.0006 BFGS: 175 16:40:09 -160.983664 0.0006 BFGS: 176 16:40:09 -160.983664 0.0005 BFGS: 177 16:40:09 -160.983664 0.0005 BFGS: 178 16:40:09 -160.983665 0.0005 BFGS: 179 16:40:09 -160.983665 0.0004 BFGS: 180 16:40:09 -160.983665 0.0002 BFGS: 181 16:40:09 -160.983665 0.0002 BFGS: 182 16:40:09 -160.983665 0.0002 BFGS: 183 16:40:09 -160.983665 0.0002 BFGS: 184 16:40:10 -160.983665 0.0001 BFGS: 185 16:40:10 -160.983665 0.0001 BFGS: 186 16:40:10 -160.983665 0.0001 BFGS: 187 16:40:10 -160.983665 0.0001 BFGS: 188 16:40:10 -160.983665 0.0001 BFGS: 189 16:40:10 -160.983665 0.0001 BFGS: 190 16:40:10 -160.983665 0.0001 BFGS: 191 16:40:10 -160.983665 0.0000 BFGS: 192 16:40:10 -160.983665 0.0000 BFGS: 193 16:40:10 -160.983665 0.0000 BFGS: 194 16:40:11 -160.983665 0.0000 BFGS: 195 16:40:11 -160.983665 0.0000 BFGS: 196 16:40:11 -160.983665 0.0000 BFGS: 197 16:40:11 -160.983665 0.0000 BFGS: 198 16:40:11 -160.983665 0.0000 BFGS: 199 16:40:11 -160.983665 0.0000 BFGS: 200 16:40:11 -160.983665 0.0000 BFGS: 201 16:40:11 -160.983665 0.0000 BFGS: 202 16:40:11 -160.983665 0.0000 BFGS: 203 16:40:11 -160.983665 0.0000 BFGS: 204 16:40:11 -160.983665 0.0000 BFGS: 205 16:40:11 -160.983665 0.0000 BFGS: 206 16:40:11 -160.983665 0.0000 BFGS: 207 16:40:11 -160.983665 0.0000 BFGS: 208 16:40:11 -160.983665 0.0000 BFGS: 209 16:40:11 -160.983665 0.0000 BFGS: 210 16:40:12 -160.983665 0.0000 BFGS: 211 16:40:12 -160.983665 0.0000 BFGS: 212 16:40:12 -160.983665 0.0000 BFGS: 213 16:40:12 -160.983665 0.0000 BFGS: 214 16:40:12 -160.983665 0.0000 BFGS: 215 16:40:12 -160.983665 0.0000 BFGS: 216 16:40:12 -160.983665 0.0000 BFGS: 217 16:40:12 -160.983665 0.0000 BFGS: 218 16:40:12 -160.983665 0.0000 BFGS: 219 16:40:12 -160.983665 0.0000 BFGS: 220 16:40:12 -160.983665 0.0000 BFGS: 221 16:40:12 -160.983665 0.0000 BFGS: 222 16:40:12 -160.983665 0.0000 BFGS: 223 16:40:12 -160.983665 0.0000 BFGS: 224 16:40:12 -160.983665 0.0000 BFGS: 225 16:40:12 -160.983665 0.0000 BFGS: 226 16:40:12 -160.983665 0.0000 BFGS: 227 16:40:13 -160.983665 0.0000 BFGS: 228 16:40:13 -160.983665 0.0000 BFGS: 229 16:40:13 -160.983665 0.0000 BFGS: 230 16:40:13 -160.983665 0.0000 BFGS: 231 16:40:13 -160.983665 0.0000 BFGS: 232 16:40:13 -160.983665 0.0000 BFGS: 233 16:40:13 -160.983665 0.0000 BFGS: 234 16:40:13 -160.983665 0.0000 BFGS: 235 16:40:13 -160.983665 0.0000 BFGS: 236 16:40:13 -160.983665 0.0000 BFGS: 237 16:40:13 -160.983665 0.0000 BFGS: 238 16:40:13 -160.983665 0.0000 BFGS: 239 16:40:13 -160.983665 0.0000 BFGS: 240 16:40:13 -160.983665 0.0000 BFGS: 241 16:40:13 -160.983665 0.0000 BFGS: 242 16:40:13 -160.983665 0.0000 BFGS: 243 16:40:14 -160.983665 0.0000 BFGS: 244 16:40:14 -160.983665 0.0000 BFGS: 245 16:40:14 -160.983665 0.0000 BFGS: 246 16:40:14 -160.983665 0.0000 BFGS: 247 16:40:14 -160.983665 0.0000 BFGS: 248 16:40:14 -160.983665 0.0000 BFGS: 249 16:40:14 -160.983665 0.0000 BFGS: 250 16:40:14 -160.983665 0.0000 BFGS: 251 16:40:14 -160.983665 0.0000 BFGS: 252 16:40:14 -160.983665 0.0000 BFGS: 253 16:40:14 -160.983665 0.0000 BFGS: 254 16:40:14 -160.983665 0.0000 BFGS: 255 16:40:14 -160.983665 0.0000 BFGS: 256 16:40:14 -160.983665 0.0000 BFGS: 257 16:40:14 -160.983665 0.0000 BFGS: 258 16:40:14 -160.983665 0.0000 BFGS: 259 16:40:15 -160.983665 0.0000 BFGS: 260 16:40:15 -160.983665 0.0000 BFGS: 261 16:40:15 -160.983665 0.0000 BFGS: 262 16:40:15 -160.983665 0.0000 BFGS: 263 16:40:15 -160.983665 0.0000 BFGS: 264 16:40:15 -160.983665 0.0000 BFGS: 265 16:40:15 -160.983665 0.0000 BFGS: 266 16:40:15 -160.983665 0.0000 BFGS: 267 16:40:15 -160.983665 0.0000 BFGS: 268 16:40:15 -160.983665 0.0000 BFGS: 269 16:40:15 -160.983665 0.0000 BFGS: 270 16:40:15 -160.983665 0.0000 BFGS: 271 16:40:15 -160.983665 0.0000 BFGS: 272 16:40:15 -160.983665 0.0000 BFGS: 273 16:40:15 -160.983665 0.0000 BFGS: 274 16:40:15 -160.983665 0.0000 BFGS: 275 16:40:16 -160.983665 0.0000 BFGS: 276 16:40:16 -160.983665 0.0000 BFGS: 277 16:40:16 -160.983665 0.0000 BFGS: 278 16:40:16 -160.983665 0.0000 BFGS: 279 16:40:16 -160.983665 0.0000 BFGS: 280 16:40:16 -160.983665 0.0000 BFGS: 281 16:40:16 -160.983665 0.0000 BFGS: 282 16:40:16 -160.983665 0.0000 BFGS: 283 16:40:16 -160.983665 0.0000 BFGS: 284 16:40:16 -160.983665 0.0000 BFGS: 285 16:40:16 -160.983665 0.0000 BFGS: 286 16:40:16 -160.983665 0.0000 BFGS: 287 16:40:16 -160.983665 0.0000 BFGS: 288 16:40:16 -160.983665 0.0000 BFGS: 289 16:40:16 -160.983665 0.0000 BFGS: 290 16:40:16 -160.983665 0.0000 BFGS: 291 16:40:17 -160.983665 0.0000 BFGS: 292 16:40:17 -160.983665 0.0000 BFGS: 293 16:40:17 -160.983665 0.0000 BFGS: 294 16:40:17 -160.983665 0.0000 BFGS: 295 16:40:17 -160.983665 0.0000 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