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