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 16:49:54 -375.186187 3.644239 BFGS: 1 16:49:54 -377.786617 3.616772 BFGS: 2 16:49:55 -379.372219 3.579157 BFGS: 3 16:49:57 -380.536504 3.538439 BFGS: 4 16:49:58 -381.506154 3.496368 BFGS: 5 16:49:59 -382.371544 3.453346 BFGS: 6 16:50:00 -383.171138 3.409556 BFGS: 7 16:50:01 -383.922233 3.365245 BFGS: 8 16:50:02 -384.632924 3.320772 BFGS: 9 16:50:03 -385.307229 3.276591 BFGS: 10 16:50:05 -385.947519 3.233204 BFGS: 11 16:50:05 -386.555744 3.191122 BFGS: 12 16:50:08 -387.134043 3.150799 BFGS: 13 16:50:11 -387.684972 3.112605 BFGS: 14 16:50:13 -388.211492 3.076791 BFGS: 15 16:50:14 -388.716816 3.043488 BFGS: 16 16:50:16 -389.204206 3.012713 BFGS: 17 16:50:20 -389.676774 2.984395 BFGS: 18 16:50:23 -390.137346 2.958401 BFGS: 19 16:50:26 -390.588383 2.934560 BFGS: 20 16:50:28 -391.031961 2.912679 BFGS: 21 16:50:31 -391.469789 2.892568 BFGS: 22 16:50:34 -391.903245 2.874039 BFGS: 23 16:50:37 -392.333428 2.856922 BFGS: 24 16:50:39 -392.761203 2.841061 BFGS: 25 16:50:40 -393.187249 2.826313 BFGS: 26 16:50:41 -393.612091 2.812556 BFGS: 27 16:50:41 -394.036138 2.799681 BFGS: 28 16:50:42 -394.459704 2.787589 BFGS: 29 16:50:43 -394.883030 2.776196 BFGS: 30 16:50:46 -395.306300 2.765428 BFGS: 31 16:50:47 -395.729653 2.755220 BFGS: 32 16:50:50 -396.153193 2.745514 BFGS: 33 16:50:53 -396.576997 2.736258 BFGS: 34 16:50:56 -397.001121 2.727407 BFGS: 35 16:50:58 -397.425605 2.718921 BFGS: 36 16:51:00 -397.850474 2.710765 BFGS: 37 16:51:03 -398.275746 2.702908 BFGS: 38 16:51:04 -398.701427 2.695320 BFGS: 39 16:51:07 -399.127522 2.687976 BFGS: 40 16:51:08 -399.554026 2.680853 BFGS: 41 16:51:10 -399.980934 2.673930 BFGS: 42 16:51:12 -400.408237 2.667189 BFGS: 43 16:51:15 -400.835925 2.660612 BFGS: 44 16:51:16 -401.263984 2.654185 BFGS: 45 16:51:18 -401.692401 2.647893 BFGS: 46 16:51:19 -402.121161 2.641724 BFGS: 47 16:51:21 -402.550248 2.635666 BFGS: 48 16:51:22 -402.979645 2.629709 BFGS: 49 16:51:23 -403.409337 2.623842 BFGS: 50 16:51:25 -403.839307 2.618056 BFGS: 51 16:51:27 -404.269538 2.612344 BFGS: 52 16:51:29 -404.700012 2.606696 BFGS: 53 16:51:32 -405.130713 2.601106 BFGS: 54 16:51:34 -405.561624 2.595568 BFGS: 55 16:51:37 -405.992728 2.590075 BFGS: 56 16:51:40 -406.424006 2.584621 BFGS: 57 16:51:42 -406.855443 2.579200 BFGS: 58 16:51:44 -407.287021 2.573809 BFGS: 59 16:51:47 -407.718722 2.568441 BFGS: 60 16:51:49 -408.150529 2.563093 BFGS: 61 16:51:52 -408.582425 2.557760 BFGS: 62 16:51:54 -409.014393 2.552438 BFGS: 63 16:51:57 -409.446414 2.547123 BFGS: 64 16:51:58 -409.878471 2.541812 BFGS: 65 16:51:59 -410.310546 2.536501 BFGS: 66 16:51:59 -410.742621 2.531186 BFGS: 67 16:52:00 -411.174679 2.525865 BFGS: 68 16:52:02 -411.606701 2.520535 BFGS: 69 16:52:04 -412.038668 2.515192 BFGS: 70 16:52:07 -412.470564 2.509833 BFGS: 71 16:52:09 -412.902368 2.504457 BFGS: 72 16:52:12 -413.334062 2.499059 BFGS: 73 16:52:15 -413.765627 2.493639 BFGS: 74 16:52:15 -414.197044 2.488192 BFGS: 75 16:52:15 -414.628294 2.482717 BFGS: 76 16:52:15 -415.059357 2.477212 BFGS: 77 16:52:17 -415.490214 2.471674 BFGS: 78 16:52:20 -415.920845 2.466100 BFGS: 79 16:52:22 -416.351229 2.460489 BFGS: 80 16:52:25 -416.781348 2.454839 BFGS: 81 16:52:27 -417.211179 2.449147 BFGS: 82 16:52:28 -417.640704 2.443412 BFGS: 83 16:52:31 -418.069901 2.437631 BFGS: 84 16:52:34 -418.498748 2.431802 BFGS: 85 16:52:35 -418.927226 2.425925 BFGS: 86 16:52:38 -419.355313 2.419998 BFGS: 87 16:52:41 -419.782987 2.414013 BFGS: 88 16:52:43 -420.210226 2.407972 BFGS: 89 16:52:45 -420.637008 2.401874 BFGS: 90 16:52:48 -421.063311 2.395707 BFGS: 91 16:52:51 -421.489106 2.389460 BFGS: 92 16:52:53 -421.914367 2.383131 BFGS: 93 16:52:54 -422.339064 2.376723 BFGS: 94 16:52:56 -422.763170 2.370229 BFGS: 95 16:52:59 -423.186654 2.363647 BFGS: 96 16:53:00 -423.609487 2.356976 BFGS: 97 16:53:01 -424.031639 2.350212 BFGS: 98 16:53:04 -424.453079 2.343355 BFGS: 99 16:53:08 -424.873776 2.336400 BFGS: 100 16:53:11 -425.293699 2.329347 BFGS: 101 16:53:13 -425.712817 2.322192 BFGS: 102 16:53:14 -426.131096 2.314934 BFGS: 103 16:53:16 -426.548505 2.307570 BFGS: 104 16:53:17 -426.965011 2.300098 BFGS: 105 16:53:18 -427.380580 2.292515 BFGS: 106 16:53:19 -427.795179 2.284820 BFGS: 107 16:53:20 -428.208775 2.277011 BFGS: 108 16:53:22 -428.621332 2.269083 BFGS: 109 16:53:23 -429.032817 2.261037 BFGS: 110 16:53:24 -429.443195 2.252870 BFGS: 111 16:53:25 -429.852430 2.244578 BFGS: 112 16:53:27 -430.260486 2.236160 BFGS: 113 16:53:28 -430.667328 2.227615 BFGS: 114 16:53:29 -431.072919 2.218939 BFGS: 115 16:53:30 -431.477224 2.210131 BFGS: 116 16:53:31 -431.880204 2.201189 BFGS: 117 16:53:33 -432.281822 2.192108 BFGS: 118 16:53:35 -432.682041 2.182890 BFGS: 119 16:53:36 -433.080823 2.173530 BFGS: 120 16:53:39 -433.478130 2.164027 BFGS: 121 16:53:41 -433.873922 2.154379 BFGS: 122 16:53:42 -434.268161 2.144583 BFGS: 123 16:53:44 -434.660807 2.134637 BFGS: 124 16:53:45 -435.051822 2.124539 BFGS: 125 16:53:46 -435.441164 2.114288 BFGS: 126 16:53:47 -435.828794 2.103880 BFGS: 127 16:53:48 -436.214671 2.093314 BFGS: 128 16:53:49 -436.598753 2.082588 BFGS: 129 16:53:50 -436.981001 2.071699 BFGS: 130 16:53:51 -437.361371 2.060646 BFGS: 131 16:53:52 -437.739823 2.049425 BFGS: 132 16:53:54 -438.116313 2.038036 BFGS: 133 16:53:55 -438.490800 2.026477 BFGS: 134 16:53:57 -438.863241 2.014744 BFGS: 135 16:53:57 -439.233592 2.002836 BFGS: 136 16:53:59 -439.601810 1.990751 BFGS: 137 16:54:00 -439.967851 1.978486 BFGS: 138 16:54:02 -440.331671 1.966040 BFGS: 139 16:54:03 -440.693227 1.953412 BFGS: 140 16:54:05 -441.052472 1.940596 BFGS: 141 16:54:07 -441.409363 1.927594 BFGS: 142 16:54:09 -441.763855 1.914402 BFGS: 143 16:54:12 -442.115901 1.901018 BFGS: 144 16:54:14 -442.465456 1.887440 BFGS: 145 16:54:15 -442.812475 1.873667 BFGS: 146 16:54:16 -443.156910 1.859695 BFGS: 147 16:54:16 -443.498716 1.845524 BFGS: 148 16:54:17 -443.837845 1.831151 BFGS: 149 16:54:17 -444.174252 1.816574 BFGS: 150 16:54:18 -444.507888 1.801791 BFGS: 151 16:54:18 -444.838706 1.786800 BFGS: 152 16:54:19 -445.166659 1.771598 BFGS: 153 16:54:20 -445.491698 1.756185 BFGS: 154 16:54:21 -445.813777 1.740558 BFGS: 155 16:54:23 -446.132846 1.724714 BFGS: 156 16:54:25 -446.448857 1.708654 BFGS: 157 16:54:26 -446.761762 1.692373 BFGS: 158 16:54:28 -447.071511 1.675869 BFGS: 159 16:54:29 -447.378057 1.659143 BFGS: 160 16:54:30 -447.681349 1.642190 BFGS: 161 16:54:31 -447.981339 1.625010 BFGS: 162 16:54:33 -448.277978 1.607601 BFGS: 163 16:54:34 -448.571215 1.589959 BFGS: 164 16:54:37 -448.861001 1.572072 BFGS: 165 16:54:39 -449.147284 1.553951 BFGS: 166 16:54:41 -449.430014 1.535595 BFGS: 167 16:54:44 -449.709142 1.517001 BFGS: 168 16:54:46 -449.984619 1.498170 BFGS: 169 16:54:48 -450.256397 1.479097 BFGS: 170 16:54:49 -450.524425 1.459781 BFGS: 171 16:54:51 -450.788654 1.440221 BFGS: 172 16:54:52 -451.049034 1.420411 BFGS: 173 16:54:53 -451.305515 1.400349 BFGS: 174 16:54:54 -451.558049 1.380036 BFGS: 175 16:54:55 -451.806583 1.359467 BFGS: 176 16:54:57 -452.051070 1.338640 BFGS: 177 16:54:59 -452.291457 1.317555 BFGS: 178 16:55:01 -452.527696 1.296208 BFGS: 179 16:55:03 -452.759737 1.274599 BFGS: 180 16:55:05 -452.987529 1.252726 BFGS: 181 16:55:08 -453.211022 1.230586 BFGS: 182 16:55:10 -453.430167 1.208176 BFGS: 183 16:55:10 -453.644914 1.185498 BFGS: 184 16:55:11 -453.855213 1.162546 BFGS: 185 16:55:13 -454.061015 1.139320 BFGS: 186 16:55:14 -454.262271 1.115819 BFGS: 187 16:55:16 -454.458931 1.092041 BFGS: 188 16:55:16 -454.650948 1.067984 BFGS: 189 16:55:17 -454.838274 1.043647 BFGS: 190 16:55:18 -455.020861 1.019029 BFGS: 191 16:55:19 -455.198661 0.994127 BFGS: 192 16:55:19 -455.371628 0.968941 BFGS: 193 16:55:20 -455.539716 0.943471 BFGS: 194 16:55:21 -455.702880 0.917712 BFGS: 195 16:55:22 -455.861073 0.891664 BFGS: 196 16:55:23 -456.014251 0.865329 BFGS: 197 16:55:24 -456.162372 0.838703 BFGS: 198 16:55:25 -456.305390 0.811783 BFGS: 199 16:55:25 -456.443265 0.784573 BFGS: 200 16:55:26 -456.575955 0.757068 BFGS: 201 16:55:26 -456.703419 0.729267 BFGS: 202 16:55:27 -456.825616 0.701170 BFGS: 203 16:55:27 -456.942510 0.672778 BFGS: 204 16:55:28 -457.054063 0.644087 BFGS: 205 16:55:29 -457.160237 0.615097 BFGS: 206 16:55:29 -457.260999 0.585809 BFGS: 207 16:55:30 -457.356315 0.556221 BFGS: 208 16:55:31 -457.446154 0.526330 BFGS: 209 16:55:31 -457.530486 0.496140 BFGS: 210 16:55:32 -457.609284 0.465649 BFGS: 211 16:55:33 -457.682522 0.434855 BFGS: 212 16:55:33 -457.750179 0.403758 BFGS: 213 16:55:34 -457.812235 0.372361 BFGS: 214 16:55:35 -457.868677 0.340660 BFGS: 215 16:55:35 -457.919492 0.308656 BFGS: 216 16:55:36 -457.964678 0.276349 BFGS: 217 16:55:37 -458.004237 0.243742 BFGS: 218 16:55:37 -458.038183 0.210831 BFGS: 219 16:55:38 -458.066543 0.177617 BFGS: 220 16:55:38 -458.089366 0.146055 BFGS: 221 16:55:39 -458.106735 0.164257 BFGS: 222 16:55:40 -458.118800 0.180141 BFGS: 223 16:55:40 -458.125878 0.192138 BFGS: 224 16:55:41 -458.128730 0.194242 BFGS: 225 16:55:41 -458.130602 0.185594 BFGS: 226 16:55:42 -458.137346 0.130729 BFGS: 227 16:55:43 -458.142755 0.060931 BFGS: 228 16:55:46 -458.145647 0.017681 BFGS: 229 16:55:49 -458.146100 0.010176 BFGS: 230 16:55:51 -458.146144 0.007217 BFGS: 231 16:55:53 -458.146165 0.004769 BFGS: 232 16:55:56 -458.146187 0.001499 BFGS: 233 16:55:59 -458.146192 0.000631 BFGS: 234 16:56:01 -458.146193 0.000200 BFGS: 235 16:56:03 -458.146193 0.000070 BFGS: 236 16:56:06 -458.146193 0.000034 BFGS: 237 16:56:08 -458.146193 0.000006 BFGS: 238 16:56:10 -458.146193 0.000002 BFGS: 239 16:56:11 -458.146193 0.000000 BFGS: 240 16:56:12 -458.146193 0.000000 Minimization converged after 240 steps. Maximum force component: 4.241225421977398e-09 eV/Angstrom Maximum stress component: 1.422519584482326e-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 0.00000000e+00 6.17148413e-35] [2.75781194e-01 1.55637924e-34 1.04321654e-34] [6.98261294e-35 7.24218806e-01 0.00000000e+00] [1.22284662e-34 2.75781194e-01 1.59945934e-34] [0.00000000e+00 0.00000000e+00 7.24218806e-01] [1.49196466e-34 3.55435408e-35 2.75781194e-01] [7.24218806e-01 5.00000000e-01 5.00000000e-01] [2.75781194e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.24218806e-01 5.00000000e-01] [5.72332146e-34 7.75781194e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.24218806e-01] [3.30927402e-34 5.00000000e-01 7.75781194e-01] [2.24218806e-01 0.00000000e+00 5.00000000e-01] [7.75781194e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.24218806e-01 5.00000000e-01] [5.00000000e-01 2.75781194e-01 5.00000000e-01] [5.00000000e-01 1.77717704e-35 2.24218806e-01] [5.00000000e-01 0.00000000e+00 7.75781194e-01] [2.24218806e-01 5.00000000e-01 3.55435408e-35] [7.75781194e-01 5.00000000e-01 4.97609571e-34] [5.00000000e-01 2.24218806e-01 1.42174163e-34] [5.00000000e-01 7.75781194e-01 1.20848039e-33] [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] [2.56721216e-34 1.65557556e-01 1.65557556e-01] [1.92574740e-34 8.34442444e-01 1.65557556e-01] [0.00000000e+00 1.65557556e-01 8.34442444e-01] [0.00000000e+00 8.34442444e-01 8.34442444e-01] [1.65557556e-01 0.00000000e+00 1.65557556e-01] [1.65557556e-01 0.00000000e+00 8.34442444e-01] [8.34442444e-01 0.00000000e+00 1.65557556e-01] [8.34442444e-01 0.00000000e+00 8.34442444e-01] [1.65557556e-01 1.65557556e-01 3.64321293e-34] [8.34442444e-01 1.65557556e-01 3.46549523e-34] [1.65557556e-01 8.34442444e-01 6.39783735e-34] [8.34442444e-01 8.34442444e-01 5.68696653e-34] [1.92015861e-34 6.65557556e-01 6.65557556e-01] [2.57294632e-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] [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 1.77717704e-34 6.65557556e-01] [6.65557556e-01 1.24402393e-34 3.34442444e-01] [3.34442444e-01 0.00000000e+00 6.65557556e-01] [3.34442444e-01 0.00000000e+00 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 8.88588520e-34] [3.34442444e-01 6.65557556e-01 7.81957898e-34] [6.65557556e-01 3.34442444e-01 1.59945934e-34] [3.34442444e-01 3.34442444e-01 1.95489474e-34]] cellpar = Cell([[10.837017922760706, -2.5977169800459023e-31, 3.7399540802303344e-32], [-1.973955153852268e-31, 10.837017922760706, -4.976007198951893e-18], [8.617458522693539e-32, -4.976007198951941e-18, 10.837017922760706]]) forces = [[-3.02592509e-09 7.25337638e-41 -4.45255196e-32] [ 3.02592509e-09 3.56204157e-31 4.45255196e-32] [ 5.51170116e-41 -3.02592509e-09 1.38940667e-27] [-5.51170116e-41 3.02592509e-09 -1.38905047e-27] [ 3.56204157e-31 1.38940667e-27 -3.02592509e-09] [ 3.56204157e-31 -1.38931762e-27 3.02592509e-09] [-3.02592509e-09 1.78102079e-31 -1.04427445e-41] [ 3.02592509e-09 1.78102078e-31 1.04427444e-41] [ 5.51170116e-41 -3.02592509e-09 1.38958478e-27] [ 1.78102078e-31 3.02592509e-09 -1.38922857e-27] [ 1.78102078e-31 1.38940667e-27 -3.02592509e-09] [ 1.78102079e-31 -1.38940667e-27 3.02592509e-09] [-3.02592509e-09 1.78102079e-31 -1.04427445e-41] [ 3.02592509e-09 1.78102078e-31 1.04427444e-41] [ 5.51170116e-41 -3.02592509e-09 1.38940667e-27] [ 8.90510392e-32 3.02592509e-09 -1.38905047e-27] [ 1.78102078e-31 1.38936215e-27 -3.02592509e-09] [ 1.78102079e-31 -1.38918405e-27 3.02592509e-09] [-3.02592509e-09 7.25337638e-41 -4.45255196e-32] [ 3.02592509e-09 3.56204157e-31 8.90510393e-32] [-4.45255196e-32 -3.02592509e-09 1.38958478e-27] [ 4.00729677e-31 3.02592509e-09 -1.38922857e-27] [ 3.56204157e-31 1.38940667e-27 -3.02592509e-09] [ 3.56204157e-31 -1.38940667e-27 3.02592509e-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] [-1.78102079e-31 -2.67153118e-31 -1.24671455e-30] [ 1.78102079e-30 -4.45255196e-31 -7.12408314e-31] [ 1.78102079e-31 -1.78102079e-31 1.33576559e-30] [ 1.24671455e-30 -8.90510393e-31 2.40437806e-30] [-3.56204157e-31 -8.01459353e-31 1.33576559e-30] [ 2.67153118e-31 6.23357275e-31 8.90510393e-32] [-5.34306236e-31 9.79561432e-31 -1.02408695e-30] [ 3.00518643e-63 -5.34306236e-31 -8.45984873e-31] [ 3.13227348e-09 3.13227348e-09 3.13227348e-09] [-3.13227348e-09 -3.13227348e-09 3.13227348e-09] [-3.13227348e-09 3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 -3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 3.13227348e-09 -3.13227348e-09] [-3.13227348e-09 -3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 -3.13227348e-09 3.13227348e-09] [-3.13227348e-09 3.13227348e-09 3.13227348e-09] [ 3.13227348e-09 3.13227348e-09 3.13227348e-09] [-3.13227348e-09 -3.13227348e-09 3.13227348e-09] [-3.13227348e-09 3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 -3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 3.13227348e-09 -3.13227348e-09] [-3.13227348e-09 -3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 -3.13227348e-09 3.13227348e-09] [-3.13227348e-09 3.13227348e-09 3.13227348e-09] [ 3.13227348e-09 3.13227348e-09 3.13227348e-09] [-3.13227348e-09 -3.13227348e-09 3.13227348e-09] [-3.13227348e-09 3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 -3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 3.13227348e-09 -3.13227348e-09] [-3.13227348e-09 -3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 -3.13227348e-09 3.13227348e-09] [-3.13227348e-09 3.13227348e-09 3.13227348e-09] [ 3.13227348e-09 3.13227348e-09 3.13227348e-09] [-3.13227348e-09 -3.13227348e-09 3.13227348e-09] [-3.13227348e-09 3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 -3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 3.13227348e-09 -3.13227348e-09] [-3.13227348e-09 -3.13227348e-09 -3.13227348e-09] [ 3.13227348e-09 -3.13227348e-09 3.13227348e-09] [-3.13227348e-09 3.13227348e-09 3.13227348e-09] [ 4.35279373e-41 -4.24122542e-09 -4.24122542e-09] [-1.10979305e-40 4.24122542e-09 -4.24122542e-09] [ 1.10979305e-40 -4.24122542e-09 4.24122542e-09] [-4.35279373e-41 4.24122542e-09 4.24122542e-09] [-4.24122542e-09 1.94743318e-27 -4.24122542e-09] [-4.24122542e-09 -1.94745544e-27 4.24122542e-09] [ 4.24122542e-09 1.94745544e-27 -4.24122542e-09] [ 4.24122542e-09 -1.94745544e-27 4.24122542e-09] [-4.24122542e-09 -4.24122542e-09 1.94745544e-27] [ 4.24122542e-09 -4.24122542e-09 1.94741091e-27] [-4.24122542e-09 4.24122542e-09 -1.94743318e-27] [ 4.24122542e-09 4.24122542e-09 -1.94745544e-27] [ 4.35279373e-41 -4.24122542e-09 -4.24122542e-09] [-1.10979305e-40 4.24122542e-09 -4.24122542e-09] [ 1.10979305e-40 -4.24122542e-09 4.24122542e-09] [-4.35279373e-41 4.24122542e-09 4.24122542e-09] [-4.24122542e-09 1.94743318e-27 -4.24122542e-09] [-4.24122542e-09 -1.94743318e-27 4.24122542e-09] [ 4.24122542e-09 1.94743318e-27 -4.24122542e-09] [ 4.24122542e-09 -1.94743318e-27 4.24122542e-09] [-4.24122542e-09 -4.24122542e-09 1.94743318e-27] [ 4.24122542e-09 -4.24122542e-09 1.94743318e-27] [-4.24122542e-09 4.24122542e-09 -1.94743318e-27] [ 4.24122542e-09 4.24122542e-09 -1.94743318e-27] [ 4.35279373e-41 -4.24122542e-09 -4.24122542e-09] [-2.22627599e-32 4.24122542e-09 -4.24122542e-09] [ 2.22627599e-32 -4.24122542e-09 4.24122542e-09] [-2.22627599e-32 4.24122542e-09 4.24122542e-09] [-4.24122542e-09 1.94745544e-27 -4.24122542e-09] [-4.24122542e-09 -1.94745544e-27 4.24122542e-09] [ 4.24122542e-09 1.94743318e-27 -4.24122542e-09] [ 4.24122542e-09 -1.94741091e-27 4.24122542e-09] [-4.24122542e-09 -4.24122542e-09 1.94743318e-27] [ 4.24122542e-09 -4.24122542e-09 1.94743318e-27] [-4.24122542e-09 4.24122542e-09 -1.94743318e-27] [ 4.24122542e-09 4.24122542e-09 -1.94743318e-27] [ 2.22627599e-32 -4.24122542e-09 -4.24122542e-09] [-2.22627599e-32 4.24122542e-09 -4.24122542e-09] [ 1.10979305e-40 -4.24122542e-09 4.24122542e-09] [ 2.22627598e-32 4.24122542e-09 4.24122542e-09] [-4.24122542e-09 1.94743318e-27 -4.24122542e-09] [-4.24122542e-09 -1.94743318e-27 4.24122542e-09] [ 4.24122542e-09 1.94743318e-27 -4.24122542e-09] [ 4.24122542e-09 -1.94743318e-27 4.24122542e-09] [-4.24122542e-09 -4.24122542e-09 1.94745544e-27] [ 4.24122542e-09 -4.24122542e-09 1.94741091e-27] [-4.24122542e-09 4.24122542e-09 -1.94741091e-27] [ 4.24122542e-09 4.24122542e-09 -1.94741091e-27]] stress = [ 1.42251958e-10 1.42251958e-10 1.42251958e-10 1.64077174e-27 -2.98553220e-58 -2.26525565e-58] energy per atom = -3.9495361473633137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0