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_001 ==== 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 11:18:32 -375.186187 3.644239 BFGS: 1 11:18:32 -377.786617 3.616772 BFGS: 2 11:18:33 -379.372219 3.579157 BFGS: 3 11:18:34 -380.536504 3.538439 BFGS: 4 11:18:35 -381.506154 3.496368 BFGS: 5 11:18:35 -382.371544 3.453346 BFGS: 6 11:18:36 -383.171138 3.409556 BFGS: 7 11:18:37 -383.922233 3.365245 BFGS: 8 11:18:37 -384.632924 3.320772 BFGS: 9 11:18:38 -385.307229 3.276591 BFGS: 10 11:18:39 -385.947519 3.233204 BFGS: 11 11:18:39 -386.555744 3.191122 BFGS: 12 11:18:40 -387.134043 3.150799 BFGS: 13 11:18:41 -387.684972 3.112605 BFGS: 14 11:18:42 -388.211492 3.076791 BFGS: 15 11:18:43 -388.716816 3.043488 BFGS: 16 11:18:43 -389.204206 3.012713 BFGS: 17 11:18:44 -389.676774 2.984395 BFGS: 18 11:18:44 -390.137346 2.958401 BFGS: 19 11:18:45 -390.588383 2.934560 BFGS: 20 11:18:46 -391.031961 2.912679 BFGS: 21 11:18:47 -391.469789 2.892568 BFGS: 22 11:18:47 -391.903245 2.874039 BFGS: 23 11:18:48 -392.333428 2.856922 BFGS: 24 11:18:49 -392.761203 2.841061 BFGS: 25 11:18:50 -393.187249 2.826313 BFGS: 26 11:18:51 -393.612091 2.812556 BFGS: 27 11:18:51 -394.036138 2.799681 BFGS: 28 11:18:52 -394.459704 2.787589 BFGS: 29 11:18:53 -394.883030 2.776196 BFGS: 30 11:18:54 -395.306300 2.765428 BFGS: 31 11:18:55 -395.729653 2.755220 BFGS: 32 11:18:55 -396.153193 2.745514 BFGS: 33 11:18:56 -396.576997 2.736258 BFGS: 34 11:18:56 -397.001121 2.727407 BFGS: 35 11:18:57 -397.425605 2.718921 BFGS: 36 11:18:58 -397.850474 2.710765 BFGS: 37 11:18:58 -398.275746 2.702908 BFGS: 38 11:18:59 -398.701427 2.695320 BFGS: 39 11:18:59 -399.127522 2.687976 BFGS: 40 11:19:00 -399.554026 2.680853 BFGS: 41 11:19:01 -399.980934 2.673930 BFGS: 42 11:19:01 -400.408237 2.667189 BFGS: 43 11:19:02 -400.835925 2.660612 BFGS: 44 11:19:02 -401.263984 2.654185 BFGS: 45 11:19:03 -401.692401 2.647893 BFGS: 46 11:19:04 -402.121161 2.641724 BFGS: 47 11:19:05 -402.550248 2.635666 BFGS: 48 11:19:06 -402.979645 2.629709 BFGS: 49 11:19:07 -403.409337 2.623842 BFGS: 50 11:19:08 -403.839307 2.618056 BFGS: 51 11:19:08 -404.269538 2.612344 BFGS: 52 11:19:09 -404.700012 2.606696 BFGS: 53 11:19:10 -405.130713 2.601106 BFGS: 54 11:19:11 -405.561624 2.595568 BFGS: 55 11:19:12 -405.992728 2.590075 BFGS: 56 11:19:12 -406.424006 2.584621 BFGS: 57 11:19:13 -406.855443 2.579200 BFGS: 58 11:19:14 -407.287021 2.573809 BFGS: 59 11:19:14 -407.718722 2.568441 BFGS: 60 11:19:15 -408.150529 2.563093 BFGS: 61 11:19:16 -408.582425 2.557760 BFGS: 62 11:19:17 -409.014393 2.552438 BFGS: 63 11:19:18 -409.446414 2.547123 BFGS: 64 11:19:18 -409.878471 2.541812 BFGS: 65 11:19:19 -410.310546 2.536501 BFGS: 66 11:19:20 -410.742621 2.531186 BFGS: 67 11:19:21 -411.174679 2.525865 BFGS: 68 11:19:22 -411.606701 2.520535 BFGS: 69 11:19:23 -412.038668 2.515192 BFGS: 70 11:19:24 -412.470564 2.509833 BFGS: 71 11:19:25 -412.902368 2.504457 BFGS: 72 11:19:26 -413.334062 2.499059 BFGS: 73 11:19:27 -413.765627 2.493639 BFGS: 74 11:19:28 -414.197044 2.488192 BFGS: 75 11:19:28 -414.628294 2.482717 BFGS: 76 11:19:29 -415.059357 2.477212 BFGS: 77 11:19:30 -415.490214 2.471674 BFGS: 78 11:19:31 -415.920845 2.466100 BFGS: 79 11:19:32 -416.351229 2.460489 BFGS: 80 11:19:33 -416.781348 2.454839 BFGS: 81 11:19:34 -417.211179 2.449147 BFGS: 82 11:19:35 -417.640704 2.443412 BFGS: 83 11:19:35 -418.069901 2.437631 BFGS: 84 11:19:36 -418.498748 2.431802 BFGS: 85 11:19:37 -418.927226 2.425925 BFGS: 86 11:19:37 -419.355313 2.419998 BFGS: 87 11:19:38 -419.782987 2.414013 BFGS: 88 11:19:39 -420.210226 2.407972 BFGS: 89 11:19:40 -420.637008 2.401874 BFGS: 90 11:19:40 -421.063311 2.395707 BFGS: 91 11:19:42 -421.489106 2.389460 BFGS: 92 11:19:43 -421.914367 2.383131 BFGS: 93 11:19:44 -422.339064 2.376723 BFGS: 94 11:19:46 -422.763170 2.370229 BFGS: 95 11:19:47 -423.186654 2.363647 BFGS: 96 11:19:48 -423.609487 2.356976 BFGS: 97 11:19:49 -424.031639 2.350212 BFGS: 98 11:19:49 -424.453079 2.343355 BFGS: 99 11:19:51 -424.873776 2.336400 BFGS: 100 11:19:53 -425.293699 2.329347 BFGS: 101 11:19:54 -425.712817 2.322192 BFGS: 102 11:19:54 -426.131096 2.314934 BFGS: 103 11:19:55 -426.548505 2.307570 BFGS: 104 11:19:56 -426.965011 2.300098 BFGS: 105 11:19:57 -427.380580 2.292515 BFGS: 106 11:19:57 -427.795179 2.284820 BFGS: 107 11:19:58 -428.208775 2.277011 BFGS: 108 11:19:59 -428.621332 2.269083 BFGS: 109 11:20:00 -429.032817 2.261037 BFGS: 110 11:20:01 -429.443195 2.252870 BFGS: 111 11:20:02 -429.852430 2.244578 BFGS: 112 11:20:03 -430.260486 2.236160 BFGS: 113 11:20:03 -430.667328 2.227615 BFGS: 114 11:20:04 -431.072919 2.218939 BFGS: 115 11:20:05 -431.477224 2.210131 BFGS: 116 11:20:05 -431.880204 2.201189 BFGS: 117 11:20:06 -432.281822 2.192108 BFGS: 118 11:20:07 -432.682041 2.182890 BFGS: 119 11:20:07 -433.080823 2.173530 BFGS: 120 11:20:07 -433.478130 2.164027 BFGS: 121 11:20:08 -433.873922 2.154379 BFGS: 122 11:20:08 -434.268161 2.144583 BFGS: 123 11:20:09 -434.660807 2.134637 BFGS: 124 11:20:09 -435.051822 2.124539 BFGS: 125 11:20:10 -435.441164 2.114288 BFGS: 126 11:20:10 -435.828794 2.103880 BFGS: 127 11:20:12 -436.214671 2.093314 BFGS: 128 11:20:12 -436.598753 2.082588 BFGS: 129 11:20:12 -436.981001 2.071699 BFGS: 130 11:20:13 -437.361371 2.060646 BFGS: 131 11:20:13 -437.739823 2.049425 BFGS: 132 11:20:14 -438.116313 2.038036 BFGS: 133 11:20:15 -438.490800 2.026477 BFGS: 134 11:20:15 -438.863241 2.014744 BFGS: 135 11:20:16 -439.233592 2.002836 BFGS: 136 11:20:16 -439.601810 1.990751 BFGS: 137 11:20:17 -439.967851 1.978486 BFGS: 138 11:20:18 -440.331671 1.966040 BFGS: 139 11:20:18 -440.693227 1.953412 BFGS: 140 11:20:19 -441.052472 1.940596 BFGS: 141 11:20:19 -441.409363 1.927594 BFGS: 142 11:20:20 -441.763855 1.914402 BFGS: 143 11:20:20 -442.115901 1.901018 BFGS: 144 11:20:21 -442.465456 1.887440 BFGS: 145 11:20:22 -442.812475 1.873667 BFGS: 146 11:20:23 -443.156910 1.859695 BFGS: 147 11:20:23 -443.498716 1.845524 BFGS: 148 11:20:24 -443.837845 1.831151 BFGS: 149 11:20:24 -444.174252 1.816574 BFGS: 150 11:20:25 -444.507888 1.801791 BFGS: 151 11:20:25 -444.838706 1.786800 BFGS: 152 11:20:26 -445.166659 1.771598 BFGS: 153 11:20:27 -445.491698 1.756185 BFGS: 154 11:20:27 -445.813777 1.740558 BFGS: 155 11:20:28 -446.132846 1.724714 BFGS: 156 11:20:28 -446.448857 1.708654 BFGS: 157 11:20:28 -446.761762 1.692373 BFGS: 158 11:20:29 -447.071511 1.675869 BFGS: 159 11:20:30 -447.378057 1.659143 BFGS: 160 11:20:30 -447.681349 1.642190 BFGS: 161 11:20:31 -447.981339 1.625010 BFGS: 162 11:20:32 -448.277978 1.607601 BFGS: 163 11:20:33 -448.571215 1.589959 BFGS: 164 11:20:33 -448.861001 1.572072 BFGS: 165 11:20:34 -449.147284 1.553951 BFGS: 166 11:20:34 -449.430014 1.535595 BFGS: 167 11:20:35 -449.709142 1.517001 BFGS: 168 11:20:36 -449.984619 1.498170 BFGS: 169 11:20:36 -450.256397 1.479097 BFGS: 170 11:20:37 -450.524425 1.459781 BFGS: 171 11:20:38 -450.788654 1.440221 BFGS: 172 11:20:38 -451.049034 1.420411 BFGS: 173 11:20:39 -451.305515 1.400349 BFGS: 174 11:20:39 -451.558049 1.380036 BFGS: 175 11:20:40 -451.806583 1.359467 BFGS: 176 11:20:40 -452.051070 1.338640 BFGS: 177 11:20:41 -452.291457 1.317555 BFGS: 178 11:20:41 -452.527696 1.296208 BFGS: 179 11:20:42 -452.759737 1.274599 BFGS: 180 11:20:42 -452.987529 1.252726 BFGS: 181 11:20:43 -453.211022 1.230586 BFGS: 182 11:20:43 -453.430167 1.208176 BFGS: 183 11:20:44 -453.644914 1.185498 BFGS: 184 11:20:44 -453.855213 1.162546 BFGS: 185 11:20:45 -454.061015 1.139320 BFGS: 186 11:20:45 -454.262271 1.115819 BFGS: 187 11:20:45 -454.458931 1.092041 BFGS: 188 11:20:46 -454.650948 1.067984 BFGS: 189 11:20:46 -454.838274 1.043647 BFGS: 190 11:20:47 -455.020861 1.019029 BFGS: 191 11:20:47 -455.198661 0.994127 BFGS: 192 11:20:48 -455.371628 0.968941 BFGS: 193 11:20:48 -455.539716 0.943471 BFGS: 194 11:20:49 -455.702880 0.917712 BFGS: 195 11:20:49 -455.861073 0.891664 BFGS: 196 11:20:49 -456.014251 0.865329 BFGS: 197 11:20:50 -456.162372 0.838703 BFGS: 198 11:20:51 -456.305390 0.811783 BFGS: 199 11:20:51 -456.443265 0.784573 BFGS: 200 11:20:52 -456.575955 0.757068 BFGS: 201 11:20:52 -456.703419 0.729267 BFGS: 202 11:20:52 -456.825616 0.701170 BFGS: 203 11:20:53 -456.942510 0.672778 BFGS: 204 11:20:53 -457.054063 0.644087 BFGS: 205 11:20:54 -457.160237 0.615097 BFGS: 206 11:20:54 -457.260999 0.585809 BFGS: 207 11:20:54 -457.356315 0.556221 BFGS: 208 11:20:55 -457.446154 0.526330 BFGS: 209 11:20:55 -457.530486 0.496140 BFGS: 210 11:20:56 -457.609284 0.465649 BFGS: 211 11:20:56 -457.682522 0.434855 BFGS: 212 11:20:56 -457.750179 0.403758 BFGS: 213 11:20:57 -457.812235 0.372361 BFGS: 214 11:20:58 -457.868677 0.340660 BFGS: 215 11:20:58 -457.919492 0.308656 BFGS: 216 11:20:59 -457.964678 0.276349 BFGS: 217 11:21:00 -458.004237 0.243742 BFGS: 218 11:21:00 -458.038183 0.210831 BFGS: 219 11:21:00 -458.066543 0.177617 BFGS: 220 11:21:01 -458.089366 0.146055 BFGS: 221 11:21:01 -458.106735 0.164257 BFGS: 222 11:21:02 -458.118800 0.180141 BFGS: 223 11:21:02 -458.125878 0.192138 BFGS: 224 11:21:03 -458.128730 0.194242 BFGS: 225 11:21:03 -458.130602 0.185594 BFGS: 226 11:21:04 -458.137346 0.130729 BFGS: 227 11:21:04 -458.142755 0.060931 BFGS: 228 11:21:04 -458.145647 0.017681 BFGS: 229 11:21:05 -458.146100 0.010176 BFGS: 230 11:21:05 -458.146144 0.007217 BFGS: 231 11:21:06 -458.146165 0.004769 BFGS: 232 11:21:06 -458.146187 0.001499 BFGS: 233 11:21:07 -458.146192 0.000631 BFGS: 234 11:21:07 -458.146193 0.000200 BFGS: 235 11:21:08 -458.146193 0.000070 BFGS: 236 11:21:08 -458.146193 0.000034 BFGS: 237 11:21:08 -458.146193 0.000006 BFGS: 238 11:21:08 -458.146193 0.000002 BFGS: 239 11:21:09 -458.146193 0.000000 BFGS: 240 11:21:09 -458.146193 0.000000 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