element(s): ['S'] AFLOW prototype label: A_mP36_14_9e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.4891', '0.42782376', '0.8494697', '145.2816', '0.8089774', '0.91171228', '0.75441757', '0.21664906', '0.96562644', '0.16324183', '0.11898836', '0.75486984', '0.071456674', '0.22964718', '0.57473003', '0.22148116', '0.31683399', '0.47419635', '0.20809631', '0.4930945', '0.55128705', '0.37443346', '0.50281377', '0.74846659', '0.30755254', '0.52711393', '0.95042767', '0.40187011', '0.70553511', '0.016882356', '0.56522691'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.1910226 0.91171228 0.05455983] [0.78335094 0.96562644 0.05340723] [0.88101164 0.75486984 0.04753169] [0.77035282 0.57473003 0.00816602] [0.68316601 0.47419635 0.10873768] [0.5069055 0.55128705 0.11866104] [0.49718623 0.74846659 0.19526123] [0.47288607 0.95042767 0.12524382] [0.29446489 0.01688236 0.1403082 ]] spacegroup = 14 cell = [[11.1128, 0, 0], [0, 8.3379, 0], [0.79868400588574, 0, 16.536123276595]] ========================================= Step Time Energy fmax BFGS: 0 16:24:56 94.430833 4.3278 BFGS: 1 16:24:56 87.114498 3.9215 BFGS: 2 16:24:56 80.411351 3.5609 BFGS: 3 16:24:56 74.356031 3.2675 BFGS: 4 16:24:56 68.930754 2.9985 BFGS: 5 16:24:56 64.072598 2.7884 BFGS: 6 16:24:56 59.767983 2.6530 BFGS: 7 16:24:56 56.012630 2.5396 BFGS: 8 16:24:56 52.730628 2.4680 BFGS: 9 16:24:56 49.880838 2.4112 BFGS: 10 16:24:56 47.406629 2.3640 BFGS: 11 16:24:56 45.249762 2.3230 BFGS: 12 16:24:56 43.360586 2.2864 BFGS: 13 16:24:56 41.698329 2.2534 BFGS: 14 16:24:56 40.230087 2.2234 BFGS: 15 16:24:56 38.928893 2.1952 BFGS: 16 16:24:56 37.772024 2.1682 BFGS: 17 16:24:56 36.738321 2.1417 BFGS: 18 16:24:56 35.804985 2.1156 BFGS: 19 16:24:56 34.953310 2.0894 BFGS: 20 16:24:56 34.172068 2.0629 BFGS: 21 16:24:56 33.451590 2.0359 BFGS: 22 16:24:57 32.782267 2.0084 BFGS: 23 16:24:57 32.154380 1.9808 BFGS: 24 16:24:57 31.559922 1.9535 BFGS: 25 16:24:57 30.993668 1.9272 BFGS: 26 16:24:57 30.451756 1.9026 BFGS: 27 16:24:57 29.931068 1.8786 BFGS: 28 16:24:57 29.429410 1.8539 BFGS: 29 16:24:57 28.944903 1.8288 BFGS: 30 16:24:57 28.475567 1.8043 BFGS: 31 16:24:57 28.019160 1.7814 BFGS: 32 16:24:57 27.573564 1.7595 BFGS: 33 16:24:57 27.137423 1.7377 BFGS: 34 16:24:57 26.709709 1.7164 BFGS: 35 16:24:57 26.289453 1.6959 BFGS: 36 16:24:57 25.875834 1.6761 BFGS: 37 16:24:57 25.468296 1.6566 BFGS: 38 16:24:57 25.066546 1.6369 BFGS: 39 16:24:57 24.670383 1.6171 BFGS: 40 16:24:57 24.279642 1.5970 BFGS: 41 16:24:57 23.894197 1.5766 BFGS: 42 16:24:57 23.513967 1.5560 BFGS: 43 16:24:57 23.138919 1.5350 BFGS: 44 16:24:57 22.769076 1.5135 BFGS: 45 16:24:57 22.404593 1.4917 BFGS: 46 16:24:57 22.046873 1.4695 BFGS: 47 16:24:57 21.698812 1.4471 BFGS: 48 16:24:57 21.362097 1.4240 BFGS: 49 16:24:57 21.036886 1.4001 BFGS: 50 16:24:57 20.722702 1.3751 BFGS: 51 16:24:57 20.418920 1.3491 BFGS: 52 16:24:57 20.124889 1.3225 BFGS: 53 16:24:57 19.839869 1.2961 BFGS: 54 16:24:57 19.562918 1.2854 BFGS: 55 16:24:57 19.292973 1.2813 BFGS: 56 16:24:57 19.029343 1.2771 BFGS: 57 16:24:57 18.771620 1.2728 BFGS: 58 16:24:57 18.519216 1.2686 BFGS: 59 16:24:57 18.271627 1.2646 BFGS: 60 16:24:57 18.028634 1.2602 BFGS: 61 16:24:57 17.790023 1.2557 BFGS: 62 16:24:57 17.555443 1.2511 BFGS: 63 16:24:57 17.324443 1.2466 BFGS: 64 16:24:57 17.096550 1.2423 BFGS: 65 16:24:57 16.871679 1.2381 BFGS: 66 16:24:57 16.650483 1.2338 BFGS: 67 16:24:57 16.432864 1.2293 BFGS: 68 16:24:57 16.218729 1.2247 BFGS: 69 16:24:57 16.008000 1.2199 BFGS: 70 16:24:57 15.800599 1.2149 BFGS: 71 16:24:57 15.596443 1.2098 BFGS: 72 16:24:58 15.395443 1.2044 BFGS: 73 16:24:58 15.197502 1.1990 BFGS: 74 16:24:58 15.002521 1.1933 BFGS: 75 16:24:58 14.810397 1.1874 BFGS: 76 16:24:58 14.621029 1.1814 BFGS: 77 16:24:58 14.434386 1.1752 BFGS: 78 16:24:58 14.250665 1.1689 BFGS: 79 16:24:58 14.070011 1.1625 BFGS: 80 16:24:58 13.892341 1.1560 BFGS: 81 16:24:58 13.717455 1.1492 BFGS: 82 16:24:58 13.545132 1.1423 BFGS: 83 16:24:58 13.375173 1.1352 BFGS: 84 16:24:58 13.207412 1.1279 BFGS: 85 16:24:58 13.041713 1.1203 BFGS: 86 16:24:58 12.877966 1.1126 BFGS: 87 16:24:58 12.716068 1.1046 BFGS: 88 16:24:58 12.555922 1.0965 BFGS: 89 16:24:58 12.397417 1.0882 BFGS: 90 16:24:58 12.240429 1.0798 BFGS: 91 16:24:58 12.084819 1.0711 BFGS: 92 16:24:58 11.930449 1.0624 BFGS: 93 16:24:58 11.777229 1.0534 BFGS: 94 16:24:58 11.625144 1.0442 BFGS: 95 16:24:58 11.474209 1.0347 BFGS: 96 16:24:58 11.324439 1.0250 BFGS: 97 16:24:58 11.175849 1.0149 BFGS: 98 16:24:58 11.028453 1.0045 BFGS: 99 16:24:58 10.882259 0.9938 BFGS: 100 16:24:58 10.737267 0.9826 BFGS: 101 16:24:58 10.593466 0.9710 BFGS: 102 16:24:58 10.450829 0.9612 BFGS: 103 16:24:58 10.309311 0.9557 BFGS: 104 16:24:58 10.168846 0.9500 BFGS: 105 16:24:58 10.029343 0.9441 BFGS: 106 16:24:58 9.890686 0.9381 BFGS: 107 16:24:58 9.752729 0.9320 BFGS: 108 16:24:58 9.615305 0.9259 BFGS: 109 16:24:58 9.478235 0.9197 BFGS: 110 16:24:58 9.341362 0.9135 BFGS: 111 16:24:58 9.204588 0.9071 BFGS: 112 16:24:58 9.067885 0.9005 BFGS: 113 16:24:58 8.931250 0.8938 BFGS: 114 16:24:58 8.794671 0.8870 BFGS: 115 16:24:58 8.658136 0.8801 BFGS: 116 16:24:58 8.521667 0.8731 BFGS: 117 16:24:58 8.385328 0.8660 BFGS: 118 16:24:59 8.249193 0.8590 BFGS: 119 16:24:59 8.113316 0.8520 BFGS: 120 16:24:59 7.977736 0.8451 BFGS: 121 16:24:59 7.842486 0.8383 BFGS: 122 16:24:59 7.707607 0.8315 BFGS: 123 16:24:59 7.573153 0.8249 BFGS: 124 16:24:59 7.439194 0.8184 BFGS: 125 16:24:59 7.305812 0.8120 BFGS: 126 16:24:59 7.173102 0.8058 BFGS: 127 16:24:59 7.041163 0.7998 BFGS: 128 16:24:59 6.910094 0.7938 BFGS: 129 16:24:59 6.779991 0.7879 BFGS: 130 16:24:59 6.650937 0.7822 BFGS: 131 16:24:59 6.522988 0.7764 BFGS: 132 16:24:59 6.396182 0.7707 BFGS: 133 16:24:59 6.270538 0.7650 BFGS: 134 16:24:59 6.146068 0.7593 BFGS: 135 16:24:59 6.022778 0.7536 BFGS: 136 16:24:59 5.900671 0.7477 BFGS: 137 16:24:59 5.779746 0.7418 BFGS: 138 16:24:59 5.660001 0.7357 BFGS: 139 16:24:59 5.541441 0.7295 BFGS: 140 16:24:59 5.424068 0.7232 BFGS: 141 16:24:59 5.307887 0.7168 BFGS: 142 16:24:59 5.192900 0.7102 BFGS: 143 16:24:59 5.079178 0.7036 BFGS: 144 16:24:59 4.966802 0.6968 BFGS: 145 16:24:59 4.855767 0.6899 BFGS: 146 16:24:59 4.746074 0.6830 BFGS: 147 16:24:59 4.637727 0.6759 BFGS: 148 16:24:59 4.530740 0.6688 BFGS: 149 16:24:59 4.425141 0.6617 BFGS: 150 16:24:59 4.320974 0.6545 BFGS: 151 16:24:59 4.218289 0.6473 BFGS: 152 16:24:59 4.117123 0.6399 BFGS: 153 16:24:59 4.017506 0.6326 BFGS: 154 16:25:00 3.919468 0.6251 BFGS: 155 16:25:00 3.823038 0.6176 BFGS: 156 16:25:00 3.728244 0.6100 BFGS: 157 16:25:00 3.635114 0.6023 BFGS: 158 16:25:00 3.543676 0.5946 BFGS: 159 16:25:00 3.453957 0.5867 BFGS: 160 16:25:00 3.365982 0.5788 BFGS: 161 16:25:00 3.279776 0.5708 BFGS: 162 16:25:00 3.195364 0.5627 BFGS: 163 16:25:00 3.112769 0.5545 BFGS: 164 16:25:00 3.032016 0.5462 BFGS: 165 16:25:00 2.953126 0.5379 BFGS: 166 16:25:00 2.876117 0.5296 BFGS: 167 16:25:00 2.801002 0.5212 BFGS: 168 16:25:00 2.727780 0.5128 BFGS: 169 16:25:00 2.656437 0.5044 BFGS: 170 16:25:00 2.586942 0.4960 BFGS: 171 16:25:00 2.519244 0.4876 BFGS: 172 16:25:01 2.453275 0.4793 BFGS: 173 16:25:01 2.388945 0.4710 BFGS: 174 16:25:01 2.326152 0.4629 BFGS: 175 16:25:01 2.264785 0.4550 BFGS: 176 16:25:01 2.204741 0.4472 BFGS: 177 16:25:01 2.145937 0.4395 BFGS: 178 16:25:01 2.088319 0.4318 BFGS: 179 16:25:01 2.031860 0.4240 BFGS: 180 16:25:01 1.976555 0.4161 BFGS: 181 16:25:01 1.922402 0.4081 BFGS: 182 16:25:01 1.869390 0.4000 BFGS: 183 16:25:01 1.817505 0.3917 BFGS: 184 16:25:01 1.766731 0.3833 BFGS: 185 16:25:02 1.717054 0.3748 BFGS: 186 16:25:02 1.668453 0.3663 BFGS: 187 16:25:02 1.620908 0.3576 BFGS: 188 16:25:02 1.574392 0.3488 BFGS: 189 16:25:02 1.528873 0.3399 BFGS: 190 16:25:02 1.484313 0.3309 BFGS: 191 16:25:02 1.440666 0.3219 BFGS: 192 16:25:02 1.397879 0.3156 BFGS: 193 16:25:02 1.355899 0.3148 BFGS: 194 16:25:02 1.314670 0.3133 BFGS: 195 16:25:02 1.274144 0.3104 BFGS: 196 16:25:02 1.234286 0.3060 BFGS: 197 16:25:02 1.195077 0.2999 BFGS: 198 16:25:02 1.156512 0.2925 BFGS: 199 16:25:02 1.118597 0.2843 BFGS: 200 16:25:03 1.081323 0.2841 BFGS: 201 16:25:03 1.044668 0.2844 BFGS: 202 16:25:03 1.008618 0.2830 BFGS: 203 16:25:03 0.973171 0.2800 BFGS: 204 16:25:03 0.938341 0.2758 BFGS: 205 16:25:03 0.904144 0.2711 BFGS: 206 16:25:03 0.870582 0.2665 BFGS: 207 16:25:03 0.837642 0.2619 BFGS: 208 16:25:03 0.805306 0.2575 BFGS: 209 16:25:03 0.773564 0.2533 BFGS: 210 16:25:03 0.742412 0.2513 BFGS: 211 16:25:03 0.711853 0.2515 BFGS: 212 16:25:03 0.681897 0.2517 BFGS: 213 16:25:03 0.652556 0.2518 BFGS: 214 16:25:03 0.623842 0.2518 BFGS: 215 16:25:04 0.595764 0.2518 BFGS: 216 16:25:04 0.568323 0.2517 BFGS: 217 16:25:04 0.541517 0.2516 BFGS: 218 16:25:04 0.515343 0.2513 BFGS: 219 16:25:04 0.489806 0.2510 BFGS: 220 16:25:04 0.464913 0.2506 BFGS: 221 16:25:04 0.440676 0.2501 BFGS: 222 16:25:04 0.417112 0.2494 BFGS: 223 16:25:04 0.394239 0.2486 BFGS: 224 16:25:04 0.372076 0.2476 BFGS: 225 16:25:04 0.350642 0.2464 BFGS: 226 16:25:04 0.329948 0.2449 BFGS: 227 16:25:04 0.310002 0.2431 BFGS: 228 16:25:04 0.290793 0.2408 BFGS: 229 16:25:04 0.272288 0.2381 BFGS: 230 16:25:05 0.254436 0.2349 BFGS: 231 16:25:05 0.237173 0.2310 BFGS: 232 16:25:05 0.220436 0.2265 BFGS: 233 16:25:05 0.204189 0.2214 BFGS: 234 16:25:05 0.188452 0.2158 BFGS: 235 16:25:05 0.173292 0.2097 BFGS: 236 16:25:05 0.158752 0.2033 BFGS: 237 16:25:05 0.144837 0.1965 BFGS: 238 16:25:05 0.131547 0.1893 BFGS: 239 16:25:05 0.118885 0.1817 BFGS: 240 16:25:05 0.106853 0.1742 BFGS: 241 16:25:05 0.095456 0.1724 BFGS: 242 16:25:05 0.084699 0.1694 BFGS: 243 16:25:05 0.074593 0.1651 BFGS: 244 16:25:05 0.065149 0.1593 BFGS: 245 16:25:05 0.056384 0.1520 BFGS: 246 16:25:05 0.048315 0.1430 BFGS: 247 16:25:05 0.040962 0.1324 BFGS: 248 16:25:06 0.034342 0.1203 BFGS: 249 16:25:06 0.028470 0.1068 BFGS: 250 16:25:06 0.023353 0.0922 BFGS: 251 16:25:06 0.018990 0.0768 BFGS: 252 16:25:06 0.015360 0.0614 BFGS: 253 16:25:06 0.012423 0.0569 BFGS: 254 16:25:06 0.010112 0.0562 BFGS: 255 16:25:06 0.008328 0.0547 BFGS: 256 16:25:06 0.006949 0.0525 BFGS: 257 16:25:06 0.005847 0.0495 BFGS: 258 16:25:06 0.004917 0.0459 BFGS: 259 16:25:06 0.004100 0.0419 BFGS: 260 16:25:06 0.003376 0.0378 BFGS: 261 16:25:06 0.002741 0.0337 BFGS: 262 16:25:07 0.002192 0.0297 BFGS: 263 16:25:07 0.001724 0.0258 BFGS: 264 16:25:07 0.001332 0.0221 BFGS: 265 16:25:07 0.001010 0.0186 BFGS: 266 16:25:07 0.000751 0.0154 BFGS: 267 16:25:07 0.000549 0.0125 BFGS: 268 16:25:07 0.000395 0.0100 BFGS: 269 16:25:07 0.000283 0.0079 BFGS: 270 16:25:07 0.000205 0.0063 BFGS: 271 16:25:07 0.000153 0.0051 BFGS: 272 16:25:07 0.000120 0.0043 BFGS: 273 16:25:07 0.000099 0.0038 BFGS: 274 16:25:07 0.000086 0.0035 BFGS: 275 16:25:08 0.000077 0.0032 BFGS: 276 16:25:08 0.000069 0.0029 BFGS: 277 16:25:08 0.000071 0.0027 BFGS: 278 16:25:08 0.000063 0.0027 BFGS: 279 16:25:08 0.000055 0.0025 BFGS: 280 16:25:08 0.000018 0.0010 BFGS: 281 16:25:08 0.000007 0.0005 BFGS: 282 16:25:08 0.000003 0.0002 BFGS: 283 16:25:08 0.000002 0.0001 BFGS: 284 16:25:08 0.000001 0.0001 BFGS: 285 16:25:08 0.000001 0.0001 BFGS: 286 16:25:08 0.000001 0.0001 BFGS: 287 16:25:08 0.000001 0.0001 BFGS: 288 16:25:09 0.000001 0.0001 BFGS: 289 16:25:09 0.000001 0.0001 BFGS: 290 16:25:09 0.000000 0.0000 BFGS: 291 16:25:09 0.000000 0.0000 BFGS: 292 16:25:09 0.000000 0.0000 BFGS: 293 16:25:09 0.000000 0.0000 BFGS: 294 16:25:09 0.000000 0.0000 BFGS: 295 16:25:09 0.000000 0.0000 BFGS: 296 16:25:09 0.000000 0.0000 BFGS: 297 16:25:09 0.000000 0.0000 BFGS: 298 16:25:09 0.000000 0.0000 BFGS: 299 16:25:09 0.000000 0.0000 BFGS: 300 16:25:09 0.000000 0.0000 BFGS: 301 16:25:10 0.000000 0.0000 BFGS: 302 16:25:10 0.000000 0.0000 BFGS: 303 16:25:10 0.000000 0.0000 BFGS: 304 16:25:10 0.000000 0.0000 BFGS: 305 16:25:10 0.000000 0.0000 BFGS: 306 16:25:10 0.000000 0.0000 BFGS: 307 16:25:10 0.000000 0.0000 BFGS: 308 16:25:10 0.000000 0.0000 BFGS: 309 16:25:10 0.000000 0.0000 BFGS: 310 16:25:10 0.000000 0.0000 BFGS: 311 16:25:10 0.000000 0.0000 BFGS: 312 16:25:11 0.000000 0.0000 BFGS: 313 16:25:11 0.000000 0.0000 BFGS: 314 16:25:11 0.000000 0.0000 BFGS: 315 16:25:11 0.000000 0.0000 BFGS: 316 16:25:11 0.000000 0.0000 BFGS: 317 16:25:11 0.000000 0.0000 BFGS: 318 16:25:11 0.000000 0.0000 BFGS: 319 16:25:11 0.000000 0.0000 BFGS: 320 16:25:11 0.000000 0.0000 BFGS: 321 16:25:11 0.000000 0.0000 BFGS: 322 16:25:11 0.000000 0.0000 BFGS: 323 16:25:11 0.000000 0.0000 Minimization converged after 323 steps. Maximum force component: 6.122336683311655e-09 eV/Angstrom Maximum stress component: 2.59831536550106e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.29147601 0.98440112 0.10841911] [0.70852399 0.48440112 0.39158089] [0.70852399 0.01559888 0.89158089] [0.29147601 0.51559888 0.60841911] [0.75326509 0.98592768 0.20161132] [0.24673491 0.48592768 0.29838868] [0.24673491 0.01407232 0.79838868] [0.75326509 0.51407232 0.70161132] [0.98927658 0.84853174 0.06460159] [0.01072342 0.34853174 0.43539841] [0.01072342 0.15146826 0.93539841] [0.98927658 0.65146826 0.56460159] [0.85041421 0.58710769 0.90786914] [0.14958579 0.08710769 0.59213086] [0.14958579 0.41289231 0.09213086] [0.85041421 0.91289231 0.40786914] [0.82358266 0.3859646 0.09071069] [0.17641734 0.8859646 0.40928931] [0.17641734 0.6140354 0.90928931] [0.82358266 0.1140354 0.59071069] [0.43335744 0.53177415 0.10742633] [0.56664256 0.03177415 0.39257367] [0.56664256 0.46822585 0.89257367] [0.43335744 0.96822585 0.60742633] [0.46617134 0.82686564 0.24006702] [0.53382866 0.32686564 0.25993298] [0.53382866 0.17313436 0.75993298] [0.46617134 0.67313436 0.74006702] [0.57253636 0.16136599 0.07926701] [0.42746364 0.66136599 0.42073299] [0.42746364 0.83863401 0.92073299] [0.57253636 0.33863401 0.57926701] [0.03168348 0.09346823 0.2537758 ] [0.96831652 0.59346823 0.2462242 ] [0.96831652 0.90653177 0.7462242 ] [0.03168348 0.40653177 0.7537758 ]] cellpar = Cell([[15.027900555212645, 1.108904896918616e-17, 0.2800307387667099], [7.810723923298495e-18, 11.317449389463011, 1.8074134763110384e-17], [1.5016055277241862, 3.741984882200008e-17, 22.636181126309683]]) forces = [[-8.19298383e-16 5.17440136e-16 -8.79066713e-16] [ 8.19298383e-16 5.17440136e-16 8.79066713e-16] [ 8.19298383e-16 -5.17440136e-16 8.79066713e-16] [-8.19298383e-16 -5.17440136e-16 -8.79066713e-16] [ 2.20611707e-13 -1.51060369e-13 2.14550405e-13] [-2.20611707e-13 -1.51060369e-13 -2.14550405e-13] [-2.20611707e-13 1.51060369e-13 -2.14550405e-13] [ 2.20611707e-13 1.51060369e-13 2.14550405e-13] [-1.82340821e-13 -4.87298833e-12 4.14838297e-12] [ 1.82340821e-13 -4.87298833e-12 -4.14838297e-12] [ 1.82340821e-13 4.87298833e-12 -4.14838297e-12] [-1.82340821e-13 4.87298833e-12 4.14838297e-12] [ 9.12764748e-31 2.86432879e-31 9.06271386e-32] [-9.12764748e-31 2.86432879e-31 -9.06271386e-32] [-9.12764748e-31 -2.86432879e-31 -9.06271386e-32] [ 9.12764748e-31 -2.86432879e-31 9.06271386e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.12764748e-31 2.86432879e-31 9.06271386e-32] [-9.12764748e-31 2.86432879e-31 -9.06271386e-32] [-9.12764748e-31 -2.86432879e-31 -9.06271386e-32] [ 9.12764748e-31 -2.86432879e-31 9.06271386e-32] [ 4.65914818e-10 2.81138722e-09 -6.12212125e-09] [-4.65914818e-10 2.81138722e-09 6.12212125e-09] [-4.65914818e-10 -2.81138722e-09 6.12212125e-09] [ 4.65914818e-10 -2.81138722e-09 -6.12212125e-09] [ 4.65693387e-10 -2.81123667e-09 -6.12233668e-09] [-4.65693387e-10 -2.81123667e-09 6.12233668e-09] [-4.65693387e-10 2.81123667e-09 6.12233668e-09] [ 4.65693387e-10 2.81123667e-09 -6.12233668e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.51127049e-13 -5.48689564e-12 -2.59831537e-11 3.79018100e-31 1.97650468e-12 -2.16124886e-30] energy per atom = 7.224990250882288e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0