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