element(s): ['C', 'Mn'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9956', '0.72169687', '0.38443603', '0.16644854'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0.72169687 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38443603 0.38443603 0.38443603] [0. 0.16644854 0.16644854]] spacegroup = 225 cell = [[11.9956, 0, 0], [0, 11.9956, 0], [0, 0, 11.9956]] ========================================= Step Time Energy fmax BFGS: 0 17:00:47 -375.186187 3.6442 BFGS: 1 17:00:47 -377.786617 3.6168 BFGS: 2 17:00:47 -379.372219 3.5792 BFGS: 3 17:00:47 -380.536504 3.5384 BFGS: 4 17:00:47 -381.506154 3.4964 BFGS: 5 17:00:48 -382.371544 3.4533 BFGS: 6 17:00:48 -383.171138 3.4096 BFGS: 7 17:00:49 -383.922233 3.3652 BFGS: 8 17:00:50 -384.632924 3.3208 BFGS: 9 17:00:50 -385.307229 3.2766 BFGS: 10 17:00:51 -385.947519 3.2332 BFGS: 11 17:00:51 -386.555744 3.1911 BFGS: 12 17:00:51 -387.134043 3.1508 BFGS: 13 17:00:52 -387.684972 3.1126 BFGS: 14 17:00:53 -388.211492 3.0768 BFGS: 15 17:00:53 -388.716816 3.0435 BFGS: 16 17:00:54 -389.204206 3.0127 BFGS: 17 17:00:55 -389.676774 2.9844 BFGS: 18 17:00:56 -390.137346 2.9584 BFGS: 19 17:00:56 -390.588383 2.9346 BFGS: 20 17:00:57 -391.031961 2.9127 BFGS: 21 17:00:57 -391.469789 2.8926 BFGS: 22 17:00:57 -391.903245 2.8740 BFGS: 23 17:00:58 -392.333428 2.8569 BFGS: 24 17:00:59 -392.761203 2.8411 BFGS: 25 17:00:59 -393.187249 2.8263 BFGS: 26 17:01:00 -393.612091 2.8126 BFGS: 27 17:01:00 -394.036138 2.7997 BFGS: 28 17:01:01 -394.459704 2.7876 BFGS: 29 17:01:01 -394.883030 2.7762 BFGS: 30 17:01:02 -395.306300 2.7654 BFGS: 31 17:01:02 -395.729653 2.7552 BFGS: 32 17:01:03 -396.153193 2.7455 BFGS: 33 17:01:03 -396.576997 2.7363 BFGS: 34 17:01:04 -397.001121 2.7274 BFGS: 35 17:01:05 -397.425605 2.7189 BFGS: 36 17:01:06 -397.850474 2.7108 BFGS: 37 17:01:06 -398.275746 2.7029 BFGS: 38 17:01:08 -398.701427 2.6953 BFGS: 39 17:01:08 -399.127522 2.6880 BFGS: 40 17:01:09 -399.554026 2.6809 BFGS: 41 17:01:09 -399.980934 2.6739 BFGS: 42 17:01:10 -400.408237 2.6672 BFGS: 43 17:01:10 -400.835925 2.6606 BFGS: 44 17:01:10 -401.263984 2.6542 BFGS: 45 17:01:11 -401.692401 2.6479 BFGS: 46 17:01:12 -402.121161 2.6417 BFGS: 47 17:01:12 -402.550248 2.6357 BFGS: 48 17:01:12 -402.979645 2.6297 BFGS: 49 17:01:13 -403.409337 2.6238 BFGS: 50 17:01:13 -403.839307 2.6181 BFGS: 51 17:01:14 -404.269538 2.6123 BFGS: 52 17:01:14 -404.700012 2.6067 BFGS: 53 17:01:15 -405.130713 2.6011 BFGS: 54 17:01:16 -405.561624 2.5956 BFGS: 55 17:01:17 -405.992728 2.5901 BFGS: 56 17:01:18 -406.424006 2.5846 BFGS: 57 17:01:20 -406.855443 2.5792 BFGS: 58 17:01:21 -407.287021 2.5738 BFGS: 59 17:01:22 -407.718722 2.5684 BFGS: 60 17:01:24 -408.150529 2.5631 BFGS: 61 17:01:25 -408.582425 2.5578 BFGS: 62 17:01:25 -409.014393 2.5524 BFGS: 63 17:01:26 -409.446414 2.5471 BFGS: 64 17:01:26 -409.878471 2.5418 BFGS: 65 17:01:27 -410.310546 2.5365 BFGS: 66 17:01:27 -410.742621 2.5312 BFGS: 67 17:01:28 -411.174679 2.5259 BFGS: 68 17:01:28 -411.606701 2.5205 BFGS: 69 17:01:29 -412.038668 2.5152 BFGS: 70 17:01:29 -412.470564 2.5098 BFGS: 71 17:01:30 -412.902368 2.5045 BFGS: 72 17:01:30 -413.334062 2.4991 BFGS: 73 17:01:31 -413.765627 2.4936 BFGS: 74 17:01:32 -414.197044 2.4882 BFGS: 75 17:01:33 -414.628294 2.4827 BFGS: 76 17:01:34 -415.059357 2.4772 BFGS: 77 17:01:35 -415.490214 2.4717 BFGS: 78 17:01:36 -415.920845 2.4661 BFGS: 79 17:01:36 -416.351229 2.4605 BFGS: 80 17:01:37 -416.781348 2.4548 BFGS: 81 17:01:38 -417.211179 2.4491 BFGS: 82 17:01:38 -417.640704 2.4434 BFGS: 83 17:01:39 -418.069901 2.4376 BFGS: 84 17:01:39 -418.498748 2.4318 BFGS: 85 17:01:40 -418.927226 2.4259 BFGS: 86 17:01:41 -419.355313 2.4200 BFGS: 87 17:01:42 -419.782987 2.4140 BFGS: 88 17:01:43 -420.210226 2.4080 BFGS: 89 17:01:43 -420.637008 2.4019 BFGS: 90 17:01:44 -421.063311 2.3957 BFGS: 91 17:01:45 -421.489106 2.3895 BFGS: 92 17:01:45 -421.914367 2.3831 BFGS: 93 17:01:46 -422.339064 2.3767 BFGS: 94 17:01:47 -422.763170 2.3702 BFGS: 95 17:01:47 -423.186654 2.3636 BFGS: 96 17:01:48 -423.609487 2.3570 BFGS: 97 17:01:49 -424.031639 2.3502 BFGS: 98 17:01:50 -424.453079 2.3434 BFGS: 99 17:01:51 -424.873776 2.3364 BFGS: 100 17:01:51 -425.293699 2.3293 BFGS: 101 17:01:53 -425.712817 2.3222 BFGS: 102 17:01:54 -426.131096 2.3149 BFGS: 103 17:01:55 -426.548505 2.3076 BFGS: 104 17:01:55 -426.965011 2.3001 BFGS: 105 17:01:56 -427.380580 2.2925 BFGS: 106 17:01:56 -427.795179 2.2848 BFGS: 107 17:01:57 -428.208775 2.2770 BFGS: 108 17:01:58 -428.621332 2.2691 BFGS: 109 17:01:59 -429.032817 2.2610 BFGS: 110 17:01:59 -429.443195 2.2529 BFGS: 111 17:02:00 -429.852430 2.2446 BFGS: 112 17:02:01 -430.260486 2.2362 BFGS: 113 17:02:02 -430.667328 2.2276 BFGS: 114 17:02:02 -431.072919 2.2189 BFGS: 115 17:02:03 -431.477224 2.2101 BFGS: 116 17:02:03 -431.880204 2.2012 BFGS: 117 17:02:04 -432.281822 2.1921 BFGS: 118 17:02:04 -432.682041 2.1829 BFGS: 119 17:02:05 -433.080823 2.1735 BFGS: 120 17:02:05 -433.478130 2.1640 BFGS: 121 17:02:05 -433.873922 2.1544 BFGS: 122 17:02:06 -434.268161 2.1446 BFGS: 123 17:02:07 -434.660807 2.1346 BFGS: 124 17:02:08 -435.051822 2.1245 BFGS: 125 17:02:09 -435.441164 2.1143 BFGS: 126 17:02:10 -435.828794 2.1039 BFGS: 127 17:02:10 -436.214671 2.0933 BFGS: 128 17:02:11 -436.598753 2.0826 BFGS: 129 17:02:12 -436.981001 2.0717 BFGS: 130 17:02:13 -437.361371 2.0606 BFGS: 131 17:02:13 -437.739823 2.0494 BFGS: 132 17:02:14 -438.116313 2.0380 BFGS: 133 17:02:14 -438.490800 2.0265 BFGS: 134 17:02:15 -438.863241 2.0147 BFGS: 135 17:02:16 -439.233592 2.0028 BFGS: 136 17:02:16 -439.601810 1.9908 BFGS: 137 17:02:17 -439.967851 1.9785 BFGS: 138 17:02:18 -440.331671 1.9660 BFGS: 139 17:02:18 -440.693227 1.9534 BFGS: 140 17:02:19 -441.052472 1.9406 BFGS: 141 17:02:19 -441.409363 1.9276 BFGS: 142 17:02:20 -441.763855 1.9144 BFGS: 143 17:02:20 -442.115901 1.9010 BFGS: 144 17:02:20 -442.465456 1.8874 BFGS: 145 17:02:21 -442.812475 1.8737 BFGS: 146 17:02:21 -443.156910 1.8597 BFGS: 147 17:02:21 -443.498716 1.8455 BFGS: 148 17:02:21 -443.837845 1.8312 BFGS: 149 17:02:22 -444.174252 1.8166 BFGS: 150 17:02:22 -444.507888 1.8018 BFGS: 151 17:02:23 -444.838706 1.7868 BFGS: 152 17:02:24 -445.166659 1.7716 BFGS: 153 17:02:24 -445.491698 1.7562 BFGS: 154 17:02:25 -445.813777 1.7406 BFGS: 155 17:02:26 -446.132846 1.7247 BFGS: 156 17:02:27 -446.448857 1.7087 BFGS: 157 17:02:27 -446.761762 1.6924 BFGS: 158 17:02:27 -447.071511 1.6759 BFGS: 159 17:02:28 -447.378057 1.6591 BFGS: 160 17:02:28 -447.681349 1.6422 BFGS: 161 17:02:29 -447.981339 1.6250 BFGS: 162 17:02:29 -448.277978 1.6076 BFGS: 163 17:02:29 -448.571215 1.5900 BFGS: 164 17:02:30 -448.861001 1.5721 BFGS: 165 17:02:30 -449.147284 1.5540 BFGS: 166 17:02:31 -449.430014 1.5356 BFGS: 167 17:02:32 -449.709142 1.5170 BFGS: 168 17:02:33 -449.984619 1.4982 BFGS: 169 17:02:34 -450.256397 1.4791 BFGS: 170 17:02:35 -450.524425 1.4598 BFGS: 171 17:02:37 -450.788654 1.4402 BFGS: 172 17:02:38 -451.049034 1.4204 BFGS: 173 17:02:39 -451.305515 1.4003 BFGS: 174 17:02:40 -451.558049 1.3800 BFGS: 175 17:02:41 -451.806583 1.3595 BFGS: 176 17:02:41 -452.051070 1.3386 BFGS: 177 17:02:42 -452.291457 1.3176 BFGS: 178 17:02:43 -452.527696 1.2962 BFGS: 179 17:02:43 -452.759737 1.2746 BFGS: 180 17:02:44 -452.987529 1.2527 BFGS: 181 17:02:45 -453.211022 1.2306 BFGS: 182 17:02:46 -453.430167 1.2082 BFGS: 183 17:02:46 -453.644914 1.1855 BFGS: 184 17:02:47 -453.855213 1.1625 BFGS: 185 17:02:48 -454.061015 1.1393 BFGS: 186 17:02:48 -454.262271 1.1158 BFGS: 187 17:02:49 -454.458931 1.0920 BFGS: 188 17:02:50 -454.650948 1.0680 BFGS: 189 17:02:50 -454.838274 1.0436 BFGS: 190 17:02:51 -455.020861 1.0190 BFGS: 191 17:02:52 -455.198661 0.9941 BFGS: 192 17:02:52 -455.371628 0.9689 BFGS: 193 17:02:53 -455.539716 0.9435 BFGS: 194 17:02:54 -455.702880 0.9177 BFGS: 195 17:02:56 -455.861073 0.8917 BFGS: 196 17:02:57 -456.014251 0.8653 BFGS: 197 17:02:58 -456.162372 0.8387 BFGS: 198 17:02:59 -456.305390 0.8118 BFGS: 199 17:03:00 -456.443265 0.7846 BFGS: 200 17:03:01 -456.575955 0.7571 BFGS: 201 17:03:02 -456.703419 0.7293 BFGS: 202 17:03:03 -456.825616 0.7012 BFGS: 203 17:03:03 -456.942510 0.6728 BFGS: 204 17:03:04 -457.054063 0.6441 BFGS: 205 17:03:05 -457.160237 0.6151 BFGS: 206 17:03:06 -457.260999 0.5858 BFGS: 207 17:03:07 -457.356315 0.5562 BFGS: 208 17:03:08 -457.446154 0.5263 BFGS: 209 17:03:09 -457.530486 0.4961 BFGS: 210 17:03:10 -457.609284 0.4656 BFGS: 211 17:03:11 -457.682522 0.4349 BFGS: 212 17:03:11 -457.750179 0.4038 BFGS: 213 17:03:12 -457.812235 0.3724 BFGS: 214 17:03:12 -457.868677 0.3407 BFGS: 215 17:03:14 -457.919492 0.3087 BFGS: 216 17:03:16 -457.964678 0.2763 BFGS: 217 17:03:16 -458.004237 0.2437 BFGS: 218 17:03:17 -458.038183 0.2108 BFGS: 219 17:03:18 -458.066543 0.1776 BFGS: 220 17:03:18 -458.089366 0.1461 BFGS: 221 17:03:19 -458.106735 0.1643 BFGS: 222 17:03:19 -458.118800 0.1801 BFGS: 223 17:03:19 -458.125878 0.1921 BFGS: 224 17:03:20 -458.128730 0.1942 BFGS: 225 17:03:20 -458.130602 0.1856 BFGS: 226 17:03:20 -458.137346 0.1307 BFGS: 227 17:03:20 -458.142755 0.0609 BFGS: 228 17:03:21 -458.145647 0.0177 BFGS: 229 17:03:21 -458.146100 0.0102 BFGS: 230 17:03:21 -458.146144 0.0072 BFGS: 231 17:03:22 -458.146165 0.0048 BFGS: 232 17:03:22 -458.146187 0.0015 BFGS: 233 17:03:22 -458.146192 0.0006 BFGS: 234 17:03:23 -458.146193 0.0002 BFGS: 235 17:03:23 -458.146193 0.0001 BFGS: 236 17:03:23 -458.146193 0.0000 BFGS: 237 17:03:24 -458.146193 0.0000 BFGS: 238 17:03:24 -458.146193 0.0000 BFGS: 239 17:03:24 -458.146193 0.0000 BFGS: 240 17:03:24 -458.146193 0.0000 Minimization converged after 240 steps. Maximum force component: 4.241227963682846e-09 eV/Angstrom Maximum stress component: 1.4225119674413423e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[7.24218806e-01 2.54767288e-35 1.82491563e-34] [2.75781194e-01 0.00000000e+00 3.91370368e-35] [1.97843999e-34 7.24218806e-01 0.00000000e+00] [0.00000000e+00 2.75781194e-01 0.00000000e+00] [2.48464338e-35 5.06495457e-34 7.24218806e-01] [1.70719610e-36 5.77582538e-35 2.75781194e-01] [7.24218806e-01 5.00000000e-01 5.00000000e-01] [2.75781194e-01 5.00000000e-01 5.00000000e-01] [1.30137200e-34 2.24218806e-01 5.00000000e-01] [1.44627264e-34 7.75781194e-01 5.00000000e-01] [7.00036667e-35 5.00000000e-01 2.24218806e-01] [6.33566263e-35 5.00000000e-01 7.75781194e-01] [2.24218806e-01 0.00000000e+00 5.00000000e-01] [7.75781194e-01 2.66576556e-34 5.00000000e-01] [5.00000000e-01 7.24218806e-01 5.00000000e-01] [5.00000000e-01 2.75781194e-01 5.00000000e-01] [5.00000000e-01 2.42140372e-34 2.24218806e-01] [5.00000000e-01 0.00000000e+00 7.75781194e-01] [2.24218806e-01 5.00000000e-01 2.57690671e-34] [7.75781194e-01 5.00000000e-01 6.22011964e-35] [5.00000000e-01 2.24218806e-01 6.44226677e-35] [5.00000000e-01 7.75781194e-01 3.19891867e-34] [5.00000000e-01 5.00000000e-01 7.24218806e-01] [5.00000000e-01 5.00000000e-01 2.75781194e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.84516078e-01 3.84516078e-01 3.84516078e-01] [6.15483922e-01 6.15483922e-01 3.84516078e-01] [6.15483922e-01 3.84516078e-01 6.15483922e-01] [3.84516078e-01 6.15483922e-01 6.15483922e-01] [3.84516078e-01 3.84516078e-01 6.15483922e-01] [6.15483922e-01 6.15483922e-01 6.15483922e-01] [3.84516078e-01 6.15483922e-01 3.84516078e-01] [6.15483922e-01 3.84516078e-01 3.84516078e-01] [3.84516078e-01 8.84516078e-01 8.84516078e-01] [6.15483922e-01 1.15483922e-01 8.84516078e-01] [6.15483922e-01 8.84516078e-01 1.15483922e-01] [3.84516078e-01 1.15483922e-01 1.15483922e-01] [3.84516078e-01 8.84516078e-01 1.15483922e-01] [6.15483922e-01 1.15483922e-01 1.15483922e-01] [3.84516078e-01 1.15483922e-01 8.84516078e-01] [6.15483922e-01 8.84516078e-01 8.84516078e-01] [8.84516078e-01 3.84516078e-01 8.84516078e-01] [1.15483922e-01 6.15483922e-01 8.84516078e-01] [1.15483922e-01 3.84516078e-01 1.15483922e-01] [8.84516078e-01 6.15483922e-01 1.15483922e-01] [8.84516078e-01 3.84516078e-01 1.15483922e-01] [1.15483922e-01 6.15483922e-01 1.15483922e-01] [8.84516078e-01 6.15483922e-01 8.84516078e-01] [1.15483922e-01 3.84516078e-01 8.84516078e-01] [8.84516078e-01 8.84516078e-01 3.84516078e-01] [1.15483922e-01 1.15483922e-01 3.84516078e-01] [1.15483922e-01 8.84516078e-01 6.15483922e-01] [8.84516078e-01 1.15483922e-01 6.15483922e-01] [8.84516078e-01 8.84516078e-01 6.15483922e-01] [1.15483922e-01 1.15483922e-01 6.15483922e-01] [8.84516078e-01 1.15483922e-01 3.84516078e-01] [1.15483922e-01 8.84516078e-01 3.84516078e-01] [2.56820884e-34 1.65557556e-01 1.65557556e-01] [0.00000000e+00 8.34442444e-01 1.65557556e-01] [0.00000000e+00 1.65557556e-01 8.34442444e-01] [2.56389987e-34 8.34442444e-01 8.34442444e-01] [1.65557556e-01 2.93234212e-34 1.65557556e-01] [1.65557556e-01 2.57690671e-34 8.34442444e-01] [8.34442444e-01 0.00000000e+00 1.65557556e-01] [8.34442444e-01 1.02187680e-33 8.34442444e-01] [1.65557556e-01 1.65557556e-01 1.71053290e-34] [8.34442444e-01 1.65557556e-01 0.00000000e+00] [1.65557556e-01 8.34442444e-01 1.86603589e-34] [8.34442444e-01 8.34442444e-01 8.44159094e-34] [2.56786350e-34 6.65557556e-01 6.65557556e-01] [0.00000000e+00 3.34442444e-01 6.65557556e-01] [0.00000000e+00 6.65557556e-01 3.34442444e-01] [2.57448449e-34 3.34442444e-01 3.34442444e-01] [1.65557556e-01 5.00000000e-01 6.65557556e-01] [1.65557556e-01 5.00000000e-01 3.34442444e-01] [8.34442444e-01 5.00000000e-01 6.65557556e-01] [8.34442444e-01 5.00000000e-01 3.34442444e-01] [1.65557556e-01 6.65557556e-01 5.00000000e-01] [8.34442444e-01 6.65557556e-01 5.00000000e-01] [1.65557556e-01 3.34442444e-01 5.00000000e-01] [8.34442444e-01 3.34442444e-01 5.00000000e-01] [5.00000000e-01 1.65557556e-01 6.65557556e-01] [5.00000000e-01 8.34442444e-01 6.65557556e-01] [5.00000000e-01 1.65557556e-01 3.34442444e-01] [5.00000000e-01 8.34442444e-01 3.34442444e-01] [6.65557556e-01 4.88723686e-34 6.65557556e-01] [6.65557556e-01 0.00000000e+00 3.34442444e-01] [3.34442444e-01 0.00000000e+00 6.65557556e-01] [3.34442444e-01 1.24402393e-34 3.34442444e-01] [6.65557556e-01 1.65557556e-01 5.00000000e-01] [3.34442444e-01 1.65557556e-01 5.00000000e-01] [6.65557556e-01 8.34442444e-01 5.00000000e-01] [3.34442444e-01 8.34442444e-01 5.00000000e-01] [5.00000000e-01 6.65557556e-01 1.65557556e-01] [5.00000000e-01 3.34442444e-01 1.65557556e-01] [5.00000000e-01 6.65557556e-01 8.34442444e-01] [5.00000000e-01 3.34442444e-01 8.34442444e-01] [6.65557556e-01 5.00000000e-01 1.65557556e-01] [6.65557556e-01 5.00000000e-01 8.34442444e-01] [3.34442444e-01 5.00000000e-01 1.65557556e-01] [3.34442444e-01 5.00000000e-01 8.34442444e-01] [6.65557556e-01 6.65557556e-01 2.57690671e-34] [3.34442444e-01 6.65557556e-01 0.00000000e+00] [6.65557556e-01 3.34442444e-01 0.00000000e+00] [3.34442444e-01 3.34442444e-01 2.66576556e-35]] cellpar = Cell([[10.837017922760705, 1.7744219679154786e-31, 1.1522489966075093e-32], [2.1934061351286543e-31, 10.837017922760705, -9.391374839502411e-19], [8.928827646819649e-34, -9.391374839502504e-19, 10.837017922760705]]) forces = [[-3.02593156e-09 -1.78102079e-31 -3.21733028e-42] [ 3.02593156e-09 -1.78102078e-31 3.21733031e-42] [-6.12446791e-41 -3.02593156e-09 2.62138600e-28] [ 6.12446791e-41 3.02593156e-09 -2.61960498e-28] [-3.56204157e-31 2.62227651e-28 -3.02593156e-09] [-3.56204157e-31 -2.62227651e-28 3.02593156e-09] [-3.02593156e-09 -4.95457281e-41 -3.21733029e-42] [ 3.02593156e-09 -3.56204157e-31 3.21733032e-42] [-6.12446791e-41 -3.02593156e-09 2.62227651e-28] [ 6.12446791e-41 3.02593156e-09 -2.61871447e-28] [-3.56204157e-31 2.62227651e-28 -3.02593156e-09] [-3.56204157e-31 -2.62227651e-28 3.02593156e-09] [-3.02593156e-09 -3.56204157e-31 -3.21733026e-42] [ 3.02593156e-09 -3.56204157e-31 3.21733032e-42] [-6.12446791e-41 -3.02593156e-09 2.62227651e-28] [ 6.12446791e-41 3.02593156e-09 -2.61871447e-28] [-1.78102079e-31 2.62227651e-28 -3.02593156e-09] [-1.78102079e-31 -2.62227651e-28 3.02593156e-09] [-3.02593156e-09 -4.95457281e-41 -3.21733029e-42] [ 3.02593156e-09 -3.56204157e-31 3.21733032e-42] [-6.12446791e-41 -3.02593156e-09 2.62138600e-28] [ 6.12446791e-41 3.02593156e-09 -2.61960498e-28] [-3.56204157e-31 2.62227651e-28 -3.02593156e-09] [-3.56204157e-31 -2.62227651e-28 3.02593156e-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] [-2.67153118e-31 -7.71717548e-51 8.90510393e-32] [ 2.22627598e-31 1.11313799e-31 3.00547257e-31] [-7.79196593e-32 4.45255196e-32 8.90510393e-32] [ 2.44890358e-31 2.67153118e-31 3.11678637e-31] [-6.67882794e-32 1.78102079e-31 3.78466917e-31] [-2.00364838e-31 1.33576559e-31 -2.22627598e-32] [-1.11313799e-31 1.33576559e-31 -2.89415878e-31] [-6.67882794e-32 8.90510393e-32 -3.56204157e-31] [ 3.13227976e-09 3.13227976e-09 3.13227976e-09] [-3.13227976e-09 -3.13227976e-09 3.13227976e-09] [-3.13227976e-09 3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 -3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 3.13227976e-09 -3.13227976e-09] [-3.13227976e-09 -3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 -3.13227976e-09 3.13227976e-09] [-3.13227976e-09 3.13227976e-09 3.13227976e-09] [ 3.13227976e-09 3.13227976e-09 3.13227976e-09] [-3.13227976e-09 -3.13227976e-09 3.13227976e-09] [-3.13227976e-09 3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 -3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 3.13227976e-09 -3.13227976e-09] [-3.13227976e-09 -3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 -3.13227976e-09 3.13227976e-09] [-3.13227976e-09 3.13227976e-09 3.13227976e-09] [ 3.13227976e-09 3.13227976e-09 3.13227976e-09] [-3.13227976e-09 -3.13227976e-09 3.13227976e-09] [-3.13227976e-09 3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 -3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 3.13227976e-09 -3.13227976e-09] [-3.13227976e-09 -3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 -3.13227976e-09 3.13227976e-09] [-3.13227976e-09 3.13227976e-09 3.13227976e-09] [ 3.13227976e-09 3.13227976e-09 3.13227976e-09] [-3.13227976e-09 -3.13227976e-09 3.13227976e-09] [-3.13227976e-09 3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 -3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 3.13227976e-09 -3.13227976e-09] [-3.13227976e-09 -3.13227976e-09 -3.13227976e-09] [ 3.13227976e-09 -3.13227976e-09 3.13227976e-09] [-3.13227976e-09 3.13227976e-09 3.13227976e-09] [-8.61916507e-41 -4.24122796e-09 -4.24122796e-09] [ 8.54927648e-41 4.24122796e-09 -4.24122796e-09] [-8.54927648e-41 -4.24122796e-09 4.24122796e-09] [ 8.61916507e-41 4.24122796e-09 4.24122796e-09] [-4.24122796e-09 3.67545407e-28 -4.24122796e-09] [-4.24122796e-09 -3.67545407e-28 4.24122796e-09] [ 4.24122796e-09 3.67545407e-28 -4.24122796e-09] [ 4.24122796e-09 -3.67545407e-28 4.24122796e-09] [-4.24122796e-09 -4.24122796e-09 3.67545407e-28] [ 4.24122796e-09 -4.24122796e-09 3.67545407e-28] [-4.24122796e-09 4.24122796e-09 -3.67545407e-28] [ 4.24122796e-09 4.24122796e-09 -3.67545407e-28] [-8.61916507e-41 -4.24122796e-09 -4.24122796e-09] [ 8.54927648e-41 4.24122796e-09 -4.24122796e-09] [-8.54927648e-41 -4.24122796e-09 4.24122796e-09] [ 8.61916507e-41 4.24122796e-09 4.24122796e-09] [-4.24122796e-09 3.67545407e-28 -4.24122796e-09] [-4.24122796e-09 -3.67545407e-28 4.24122796e-09] [ 4.24122796e-09 3.67545407e-28 -4.24122796e-09] [ 4.24122796e-09 -3.67545407e-28 4.24122796e-09] [-4.24122796e-09 -4.24122796e-09 3.67545407e-28] [ 4.24122796e-09 -4.24122796e-09 3.67545407e-28] [-4.24122796e-09 4.24122796e-09 -3.67545407e-28] [ 4.24122796e-09 4.24122796e-09 -3.67545407e-28] [-8.61916507e-41 -4.24122796e-09 -4.24122796e-09] [ 8.54927648e-41 4.24122796e-09 -4.24122796e-09] [-8.54927648e-41 -4.24122796e-09 4.24122796e-09] [ 8.61916507e-41 4.24122796e-09 4.24122796e-09] [-4.24122796e-09 3.67545407e-28 -4.24122796e-09] [-4.24122796e-09 -3.67545407e-28 4.24122796e-09] [ 4.24122796e-09 3.67545407e-28 -4.24122796e-09] [ 4.24122796e-09 -3.67545407e-28 4.24122796e-09] [-4.24122796e-09 -4.24122796e-09 3.67545407e-28] [ 4.24122796e-09 -4.24122796e-09 3.67545407e-28] [-4.24122796e-09 4.24122796e-09 -3.67545407e-28] [ 4.24122796e-09 4.24122796e-09 -3.67545407e-28] [-8.61916507e-41 -4.24122796e-09 -4.24122796e-09] [ 8.54927648e-41 4.24122796e-09 -4.24122796e-09] [-8.54927648e-41 -4.24122796e-09 4.24122796e-09] [ 8.61916507e-41 4.24122796e-09 4.24122796e-09] [-4.24122796e-09 3.67545407e-28 -4.24122796e-09] [-4.24122796e-09 -3.67545407e-28 4.24122796e-09] [ 4.24122796e-09 3.67545407e-28 -4.24122796e-09] [ 4.24122796e-09 -3.67545407e-28 4.24122796e-09] [-4.24122796e-09 -4.24122796e-09 3.67545407e-28] [ 4.24122796e-09 -4.24122796e-09 3.67545407e-28] [-4.24122796e-09 4.24122796e-09 -3.67545407e-28] [ 4.24122796e-09 4.24122796e-09 -3.67545407e-28]] stress = [1.42251197e-10 1.42251197e-10 1.42251197e-10 2.49162755e-27 1.24196105e-33 1.73019699e-50] energy per atom = -3.949536147363313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0