element(s): ['Mn', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6137', '0.28489479', '0.91374299', '0.13054237', '0.14390931'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.28489479 0. 0.25 ] [0.91374299 0.13054237 0.14390931]] spacegroup = 206 cell = [[9.6137, 0, 0], [0, 9.6137, 0], [0, 0, 9.6137]] ========================================= Step Time Energy fmax BFGS: 0 22:13:30 -1226.845977 1.985656 BFGS: 1 22:13:31 -1227.521736 1.965681 BFGS: 2 22:13:31 -1228.372469 1.928318 BFGS: 3 22:13:31 -1228.983650 1.890717 BFGS: 4 22:13:31 -1229.462219 1.855421 BFGS: 5 22:13:32 -1229.874072 1.823367 BFGS: 6 22:13:32 -1230.254596 1.794502 BFGS: 7 22:13:33 -1230.622748 1.768432 BFGS: 8 22:13:34 -1230.984762 1.744558 BFGS: 9 22:13:35 -1231.345799 1.722485 BFGS: 10 22:13:37 -1231.708254 1.701860 BFGS: 11 22:13:38 -1232.073863 1.682432 BFGS: 12 22:13:38 -1232.441920 1.663962 BFGS: 13 22:13:39 -1232.811352 1.646256 BFGS: 14 22:13:41 -1233.181993 1.629194 BFGS: 15 22:13:41 -1233.555471 1.612685 BFGS: 16 22:13:41 -1233.931238 1.596654 BFGS: 17 22:13:42 -1234.307562 1.580976 BFGS: 18 22:13:43 -1234.685126 1.565621 BFGS: 19 22:13:44 -1235.064714 1.550554 BFGS: 20 22:13:46 -1235.444904 1.535642 BFGS: 21 22:13:47 -1235.826248 1.520992 BFGS: 22 22:13:47 -1236.206372 1.506433 BFGS: 23 22:13:49 -1236.586734 1.491983 BFGS: 24 22:13:50 -1236.969632 1.477679 BFGS: 25 22:13:50 -1237.350001 1.463358 BFGS: 26 22:13:51 -1237.730447 1.449052 BFGS: 27 22:13:51 -1238.110456 1.434770 BFGS: 28 22:13:52 -1238.492782 1.420534 BFGS: 29 22:13:53 -1238.871478 1.406210 BFGS: 30 22:13:54 -1239.252417 1.391912 BFGS: 31 22:13:54 -1239.630811 1.377500 BFGS: 32 22:13:55 -1240.006985 1.362983 BFGS: 33 22:13:56 -1240.383917 1.348405 BFGS: 34 22:13:57 -1240.757853 1.333690 BFGS: 35 22:13:58 -1241.130569 1.318858 BFGS: 36 22:13:59 -1241.504649 1.303991 BFGS: 37 22:14:00 -1241.875464 1.288906 BFGS: 38 22:14:00 -1242.244060 1.273657 BFGS: 39 22:14:01 -1242.612269 1.258267 BFGS: 40 22:14:02 -1242.977324 1.242689 BFGS: 41 22:14:03 -1243.340836 1.226933 BFGS: 42 22:14:04 -1243.704250 1.211025 BFGS: 43 22:14:05 -1244.066202 1.194942 BFGS: 44 22:14:06 -1244.425377 1.178572 BFGS: 45 22:14:06 -1244.781497 1.162065 BFGS: 46 22:14:07 -1245.136335 1.145349 BFGS: 47 22:14:08 -1245.487060 1.128359 BFGS: 48 22:14:09 -1245.835678 1.111141 BFGS: 49 22:14:10 -1246.182853 1.093733 BFGS: 50 22:14:12 -1246.527256 1.076078 BFGS: 51 22:14:13 -1246.869233 1.058162 BFGS: 52 22:14:14 -1247.207455 1.039969 BFGS: 53 22:14:15 -1247.543605 1.021563 BFGS: 54 22:14:16 -1247.875394 1.002849 BFGS: 55 22:14:18 -1248.206553 0.983943 BFGS: 56 22:14:19 -1248.535936 0.964816 BFGS: 57 22:14:19 -1248.858375 0.945298 BFGS: 58 22:14:20 -1249.176749 0.925500 BFGS: 59 22:14:21 -1249.493791 0.905478 BFGS: 60 22:14:22 -1249.805507 0.885126 BFGS: 61 22:14:23 -1250.113757 0.864496 BFGS: 62 22:14:24 -1250.419666 0.843608 BFGS: 63 22:14:25 -1250.721895 0.822456 BFGS: 64 22:14:26 -1251.021810 0.800955 BFGS: 65 22:14:28 -1251.316073 0.779228 BFGS: 66 22:14:29 -1251.606548 0.757215 BFGS: 67 22:14:30 -1251.891877 0.734867 BFGS: 68 22:14:31 -1252.172619 0.712229 BFGS: 69 22:14:31 -1252.450857 0.689351 BFGS: 70 22:14:32 -1252.725707 0.666172 BFGS: 71 22:14:32 -1252.994254 0.642670 BFGS: 72 22:14:33 -1253.258482 0.618880 BFGS: 73 22:14:34 -1253.520316 0.594835 BFGS: 74 22:14:35 -1253.778952 0.570529 BFGS: 75 22:14:36 -1254.030070 0.545873 BFGS: 76 22:14:36 -1254.277119 0.520933 BFGS: 77 22:14:37 -1254.520988 0.495748 BFGS: 78 22:14:38 -1254.760815 0.470266 BFGS: 79 22:14:38 -1254.995374 0.444489 BFGS: 80 22:14:38 -1255.224303 0.418399 BFGS: 81 22:14:39 -1255.448571 0.392020 BFGS: 82 22:14:39 -1255.671158 0.365452 BFGS: 83 22:14:40 -1255.887059 0.338486 BFGS: 84 22:14:41 -1256.097579 0.311242 BFGS: 85 22:14:41 -1256.304734 0.283756 BFGS: 86 22:14:41 -1256.505652 0.255930 BFGS: 87 22:14:42 -1256.701980 0.227811 BFGS: 88 22:14:42 -1256.893895 0.199397 BFGS: 89 22:14:42 -1257.082107 0.170725 BFGS: 90 22:14:42 -1257.264578 0.141700 BFGS: 91 22:14:42 -1257.443203 0.112381 BFGS: 92 22:14:42 -1257.616124 0.082699 BFGS: 93 22:14:42 -1257.783371 0.052646 BFGS: 94 22:14:43 -1257.948211 0.039943 BFGS: 95 22:14:43 -1258.076612 0.040345 BFGS: 96 22:14:43 -1258.097504 0.037623 BFGS: 97 22:14:44 -1258.122027 0.018459 BFGS: 98 22:14:45 -1258.084906 0.007877 BFGS: 99 22:14:46 -1258.047991 0.005499 BFGS: 100 22:14:47 -1258.040951 0.003280 BFGS: 101 22:14:48 -1258.039839 0.001458 BFGS: 102 22:14:49 -1258.040834 0.000216 BFGS: 103 22:14:49 -1258.041606 0.000043 BFGS: 104 22:14:50 -1258.041755 0.000013 BFGS: 105 22:14:51 -1258.041737 0.000007 BFGS: 106 22:14:51 -1258.041796 0.000004 BFGS: 107 22:14:52 -1258.041783 0.000003 BFGS: 108 22:14:53 -1258.041766 0.000002 BFGS: 109 22:14:54 -1258.041768 0.000001 BFGS: 110 22:14:55 -1258.041761 0.000000 BFGS: 111 22:14:55 -1258.041787 0.000000 BFGS: 112 22:14:56 -1258.041896 0.000025 BFGS: 113 22:14:57 -1258.041750 0.000004 BFGS: 114 22:14:58 -1258.041778 0.000001 BFGS: 115 22:14:58 -1258.041823 0.000001 BFGS: 116 22:15:00 -1258.041802 0.000001 BFGS: 117 22:15:02 -1258.041772 0.000001 BFGS: 118 22:15:03 -1258.041812 0.000001 BFGS: 119 22:15:04 -1258.041813 0.000001 BFGS: 120 22:15:05 -1258.041780 0.000001 BFGS: 121 22:15:06 -1258.041793 0.000001 BFGS: 122 22:15:06 -1258.041802 0.000001 BFGS: 123 22:15:07 -1258.041802 0.000001 BFGS: 124 22:15:07 -1258.041797 0.000001 BFGS: 125 22:15:08 -1258.041812 0.000001 BFGS: 126 22:15:08 -1258.041793 0.000001 BFGS: 127 22:15:10 -1258.041801 0.000001 BFGS: 128 22:15:11 -1258.041805 0.000001 BFGS: 129 22:15:12 -1258.041801 0.000001 BFGS: 130 22:15:13 -1258.041805 0.000001 BFGS: 131 22:15:14 -1258.041836 0.000001 BFGS: 132 22:15:14 -1258.041789 0.000001 BFGS: 133 22:15:15 -1258.041801 0.000001 BFGS: 134 22:15:16 -1258.041793 0.000001 BFGS: 135 22:15:16 -1258.041801 0.000001 BFGS: 136 22:15:18 -1258.041805 0.000001 BFGS: 137 22:15:19 -1258.041805 0.000001 BFGS: 138 22:15:19 -1258.041805 0.000001 BFGS: 139 22:15:20 -1258.041805 0.000001 BFGS: 140 22:15:21 -1258.041805 0.000001 BFGS: 141 22:15:23 -1258.041805 0.000001 BFGS: 142 22:15:25 -1258.041805 0.000001 BFGS: 143 22:15:25 -1258.041806 0.000001 BFGS: 144 22:15:26 -1258.041806 0.000001 BFGS: 145 22:15:26 -1258.041806 0.000001 BFGS: 146 22:15:28 -1258.041806 0.000001 BFGS: 147 22:15:29 -1258.041806 0.000001 BFGS: 148 22:15:30 -1258.041806 0.000001 BFGS: 149 22:15:31 -1258.041806 0.000001 BFGS: 150 22:15:32 -1258.041806 0.000001 BFGS: 151 22:15:34 -1258.041806 0.000001 BFGS: 152 22:15:34 -1258.041806 0.000001 BFGS: 153 22:15:35 -1258.041806 0.000001 BFGS: 154 22:15:36 -1258.041805 0.000001 BFGS: 155 22:15:37 -1258.041805 0.000001 BFGS: 156 22:15:38 -1258.041805 0.000001 BFGS: 157 22:15:40 -1258.041805 0.000001 BFGS: 158 22:15:40 -1258.041805 0.000001 BFGS: 159 22:15:41 -1258.041805 0.000001 BFGS: 160 22:15:42 -1258.041804 0.000001 BFGS: 161 22:15:44 -1258.041805 0.000001 BFGS: 162 22:15:45 -1258.041805 0.000001 BFGS: 163 22:15:45 -1258.041805 0.000001 BFGS: 164 22:15:46 -1258.041783 0.000001 BFGS: 165 22:15:46 -1258.041810 0.000001 BFGS: 166 22:15:47 -1258.041781 0.000001 BFGS: 167 22:15:48 -1258.041783 0.000001 BFGS: 168 22:15:48 -1258.041780 0.000001 BFGS: 169 22:15:49 -1258.041777 0.000001 BFGS: 170 22:15:50 -1258.041810 0.000001 BFGS: 171 22:15:50 -1258.041777 0.000001 BFGS: 172 22:15:51 -1258.041780 0.000001 BFGS: 173 22:15:51 -1258.041780 0.000001 BFGS: 174 22:15:51 -1258.041811 0.000001 BFGS: 175 22:15:51 -1258.041777 0.000001 BFGS: 176 22:15:52 -1258.041777 0.000001 BFGS: 177 22:15:52 -1258.041780 0.000001 BFGS: 178 22:15:52 -1258.041781 0.000001 BFGS: 179 22:15:52 -1258.041781 0.000001 BFGS: 180 22:15:52 -1258.041780 0.000001 BFGS: 181 22:15:52 -1258.041780 0.000001 BFGS: 182 22:15:53 -1258.041811 0.000001 BFGS: 183 22:15:54 -1258.041781 0.000001 BFGS: 184 22:15:55 -1258.041781 0.000001 BFGS: 185 22:15:57 -1258.041780 0.000001 BFGS: 186 22:15:58 -1258.041781 0.000001 BFGS: 187 22:15:58 -1258.041781 0.000001 BFGS: 188 22:15:59 -1258.041780 0.000001 BFGS: 189 22:15:59 -1258.041780 0.000001 BFGS: 190 22:16:01 -1258.041812 0.000001 BFGS: 191 22:16:01 -1258.041786 0.000001 BFGS: 192 22:16:02 -1258.041785 0.000001 BFGS: 193 22:16:03 -1258.041787 0.000001 BFGS: 194 22:16:03 -1258.041785 0.000001 BFGS: 195 22:16:04 -1258.041787 0.000001 BFGS: 196 22:16:05 -1258.041785 0.000001 BFGS: 197 22:16:06 -1258.041787 0.000001 BFGS: 198 22:16:06 -1258.041787 0.000001 BFGS: 199 22:16:07 -1258.041787 0.000001 BFGS: 200 22:16:08 -1258.041787 0.000001 BFGS: 201 22:16:10 -1258.041787 0.000001 BFGS: 202 22:16:11 -1258.041787 0.000001 BFGS: 203 22:16:12 -1258.041787 0.000001 BFGS: 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-1258.041779 0.000001 BFGS: 229 22:16:32 -1258.041810 0.000001 BFGS: 230 22:16:32 -1258.041779 0.000001 BFGS: 231 22:16:33 -1258.041779 0.000001 BFGS: 232 22:16:34 -1258.041810 0.000001 BFGS: 233 22:16:34 -1258.041779 0.000001 BFGS: 234 22:16:35 -1258.041779 0.000001 BFGS: 235 22:16:36 -1258.041810 0.000001 BFGS: 236 22:16:37 -1258.041779 0.000001 BFGS: 237 22:16:37 -1258.041779 0.000001 BFGS: 238 22:16:37 -1258.041810 0.000001 BFGS: 239 22:16:38 -1258.041778 0.000001 BFGS: 240 22:16:39 -1258.041779 0.000001 BFGS: 241 22:16:40 -1258.041810 0.000001 BFGS: 242 22:16:41 -1258.041779 0.000001 BFGS: 243 22:16:42 -1258.041810 0.000001 BFGS: 244 22:16:43 -1258.041779 0.000001 BFGS: 245 22:16:44 -1258.041779 0.000001 BFGS: 246 22:16:45 -1258.041810 0.000001 BFGS: 247 22:16:46 -1258.041779 0.000001 BFGS: 248 22:16:47 -1258.041779 0.000001 BFGS: 249 22:16:48 -1258.041810 0.000001 BFGS: 250 22:16:49 -1258.041778 0.000001 BFGS: 251 22:16:50 -1258.041779 0.000001 BFGS: 252 22:16:51 -1258.041809 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0.000000 BFGS: 9961 23:29:46 -1258.041764 0.000000 BFGS: 9962 23:29:47 -1258.041786 0.000000 BFGS: 9963 23:29:47 -1258.041764 0.000000 BFGS: 9964 23:29:48 -1258.041786 0.000000 BFGS: 9965 23:29:49 -1258.041795 0.000001 BFGS: 9966 23:29:49 -1258.041786 0.000000 BFGS: 9967 23:29:49 -1258.041764 0.000000 BFGS: 9968 23:29:50 -1258.041786 0.000000 BFGS: 9969 23:29:50 -1258.041795 0.000001 BFGS: 9970 23:29:51 -1258.041786 0.000001 BFGS: 9971 23:29:51 -1258.041764 0.000000 BFGS: 9972 23:29:52 -1258.041786 0.000000 BFGS: 9973 23:29:52 -1258.041764 0.000000 BFGS: 9974 23:29:53 -1258.041786 0.000000 BFGS: 9975 23:29:53 -1258.041794 0.000001 BFGS: 9976 23:29:53 -1258.041786 0.000000 BFGS: 9977 23:29:53 -1258.041764 0.000000 BFGS: 9978 23:29:53 -1258.041786 0.000000 BFGS: 9979 23:29:54 -1258.041795 0.000001 BFGS: 9980 23:29:55 -1258.041786 0.000000 BFGS: 9981 23:29:56 -1258.041781 0.000000 BFGS: 9982 23:29:56 -1258.041795 0.000001 BFGS: 9983 23:29:57 -1258.041786 0.000000 BFGS: 9984 23:29:57 -1258.041764 0.000000 BFGS: 9985 23:29:58 -1258.041786 0.000000 BFGS: 9986 23:29:59 -1258.041764 0.000000 BFGS: 9987 23:29:59 -1258.041786 0.000000 BFGS: 9988 23:30:00 -1258.041794 0.000001 BFGS: 9989 23:30:00 -1258.041786 0.000000 BFGS: 9990 23:30:01 -1258.041764 0.000000 BFGS: 9991 23:30:01 -1258.041786 0.000000 BFGS: 9992 23:30:01 -1258.041795 0.000001 BFGS: 9993 23:30:02 -1258.041786 0.000000 BFGS: 9994 23:30:03 -1258.041764 0.000000 BFGS: 9995 23:30:03 -1258.041786 0.000000 BFGS: 9996 23:30:03 -1258.041795 0.000001 BFGS: 9997 23:30:04 -1258.041786 0.000001 BFGS: 9998 23:30:04 -1258.041780 0.000000 BFGS: 9999 23:30:05 -1258.041764 0.000000 BFGS: 10000 23:30:05 -1258.041786 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.4905215913909436e-07 eV/Angstrom Maximum stress component: 9.170812718196732e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 9.46173758e-53 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.46173758e-53 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.81536340e-01 4.17594207e-33 2.50000000e-01] [2.18463660e-01 4.17460998e-33 7.50000000e-01] [7.18463660e-01 5.00000000e-01 2.50000000e-01] [7.81536340e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 2.81536340e-01 1.52616643e-36] [7.50000000e-01 2.18463660e-01 0.00000000e+00] [2.50000000e-01 7.18463660e-01 5.00000000e-01] [7.50000000e-01 7.81536340e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 2.81536340e-01] [1.50440509e-33 7.50000000e-01 2.18463660e-01] [5.00000000e-01 2.50000000e-01 7.18463660e-01] [5.00000000e-01 7.50000000e-01 7.81536340e-01] [7.18463660e-01 0.00000000e+00 7.50000000e-01] [7.81536340e-01 0.00000000e+00 2.50000000e-01] [2.81536340e-01 5.00000000e-01 7.50000000e-01] [2.18463660e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 7.18463660e-01 0.00000000e+00] [2.50000000e-01 7.81536340e-01 0.00000000e+00] [7.50000000e-01 2.81536340e-01 5.00000000e-01] [2.50000000e-01 2.18463660e-01 5.00000000e-01] [1.07263235e-32 7.50000000e-01 7.18463660e-01] [0.00000000e+00 2.50000000e-01 7.81536340e-01] [5.00000000e-01 7.50000000e-01 2.81536340e-01] [5.00000000e-01 2.50000000e-01 2.18463660e-01] [9.03460686e-01 1.40284110e-01 1.31185247e-01] [5.96539314e-01 8.59715890e-01 6.31185247e-01] [9.65393139e-02 6.40284110e-01 3.68814753e-01] [4.03460686e-01 3.59715890e-01 8.68814753e-01] [1.31185247e-01 9.03460686e-01 1.40284110e-01] [6.31185247e-01 5.96539314e-01 8.59715890e-01] [3.68814753e-01 9.65393139e-02 6.40284110e-01] [8.68814753e-01 4.03460686e-01 3.59715890e-01] [1.40284110e-01 1.31185247e-01 9.03460686e-01] [8.59715890e-01 6.31185247e-01 5.96539314e-01] [6.40284110e-01 3.68814753e-01 9.65393139e-02] [3.59715890e-01 8.68814753e-01 4.03460686e-01] [4.03460686e-01 6.40284110e-01 6.31185247e-01] [9.65393139e-02 3.59715890e-01 1.31185247e-01] [5.96539314e-01 1.40284110e-01 8.68814753e-01] [9.03460686e-01 8.59715890e-01 3.68814753e-01] [6.31185247e-01 4.03460686e-01 6.40284110e-01] [1.31185247e-01 9.65393139e-02 3.59715890e-01] [8.68814753e-01 5.96539314e-01 1.40284110e-01] [3.68814753e-01 9.03460686e-01 8.59715890e-01] [6.40284110e-01 6.31185247e-01 4.03460686e-01] [3.59715890e-01 1.31185247e-01 9.65393139e-02] [1.40284110e-01 8.68814753e-01 5.96539314e-01] [8.59715890e-01 3.68814753e-01 9.03460686e-01] [9.65393139e-02 8.59715890e-01 8.68814753e-01] [4.03460686e-01 1.40284110e-01 3.68814753e-01] [9.03460686e-01 3.59715890e-01 6.31185247e-01] [5.96539314e-01 6.40284110e-01 1.31185247e-01] [8.68814753e-01 9.65393139e-02 8.59715890e-01] [3.68814753e-01 4.03460686e-01 1.40284110e-01] [6.31185247e-01 9.03460686e-01 3.59715890e-01] [1.31185247e-01 5.96539314e-01 6.40284110e-01] [8.59715890e-01 8.68814753e-01 9.65393139e-02] [1.40284110e-01 3.68814753e-01 4.03460686e-01] [3.59715890e-01 6.31185247e-01 9.03460686e-01] [6.40284110e-01 1.31185247e-01 5.96539314e-01] [5.96539314e-01 3.59715890e-01 3.68814753e-01] [9.03460686e-01 6.40284110e-01 8.68814753e-01] [4.03460686e-01 8.59715890e-01 1.31185247e-01] [9.65393139e-02 1.40284110e-01 6.31185247e-01] [3.68814753e-01 5.96539314e-01 3.59715890e-01] [8.68814753e-01 9.03460686e-01 6.40284110e-01] [1.31185247e-01 4.03460686e-01 8.59715890e-01] [6.31185247e-01 9.65393139e-02 1.40284110e-01] [3.59715890e-01 3.68814753e-01 5.96539314e-01] [6.40284110e-01 8.68814753e-01 9.03460686e-01] [8.59715890e-01 1.31185247e-01 4.03460686e-01] [1.40284110e-01 6.31185247e-01 9.65393139e-02]] cellpar = Cell([[9.048231779516383, -3.2209300496768835e-37, 0.0], [4.996462426514939e-37, 9.048231779516383, 0.0], [0.0, 0.0, 9.048231779516383]]) forces = [[ 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] [ 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] [-4.49052159e-07 -6.23710159e-25 0.00000000e+00] [ 4.49052159e-07 -4.98968127e-24 0.00000000e+00] [ 4.49052159e-07 -2.49484064e-24 3.59257051e-22] [-4.49052159e-07 -1.55927540e-24 -2.59463426e-22] [-2.47968033e-44 -4.49052159e-07 -1.12267829e-23] [ 1.99587251e-23 4.49052159e-07 -1.06030727e-23] [ 5.98761752e-23 4.49052159e-07 -4.36597111e-24] [-7.98349003e-23 -4.49052159e-07 -1.34097684e-23] [-6.54895667e-24 -1.99587251e-23 -4.49052159e-07] [-1.06030727e-23 3.77441210e-61 4.49052159e-07] [-4.05411603e-24 2.19545976e-22 4.49052159e-07] [-1.27860583e-23 -2.39504701e-22 -4.49052159e-07] [ 4.49052159e-07 -1.87113048e-24 -3.19339601e-22] [-4.49052159e-07 1.59850635e-44 1.59669801e-22] [-4.49052159e-07 1.59850635e-44 1.19752350e-22] [ 4.49052159e-07 1.55927540e-24 9.97936254e-23] [ 2.47968033e-44 4.49052159e-07 2.49484064e-24] [-1.99587251e-23 -4.49052159e-07 8.10823206e-24] [ 9.97936254e-23 -4.49052159e-07 6.23710159e-25] [ 7.98349003e-23 4.49052159e-07 8.42008714e-24] [-2.80669571e-24 -1.39711076e-22 4.49052159e-07] [ 3.11855079e-24 1.59669801e-22 -4.49052159e-07] [ 9.35565238e-25 5.98761752e-23 -4.49052159e-07] [ 7.79637699e-24 7.98349003e-23 4.49052159e-07] [ 1.04528617e-08 -1.20957991e-08 -1.45828720e-08] [-1.04528617e-08 1.20957991e-08 -1.45828720e-08] [-1.04528617e-08 -1.20957991e-08 1.45828720e-08] [ 1.04528617e-08 1.20957991e-08 1.45828720e-08] [-1.45828720e-08 1.04528617e-08 -1.20957991e-08] [-1.45828720e-08 -1.04528617e-08 1.20957991e-08] [ 1.45828720e-08 -1.04528617e-08 -1.20957991e-08] [ 1.45828720e-08 1.04528617e-08 1.20957991e-08] [-1.20957991e-08 -1.45828720e-08 1.04528617e-08] [ 1.20957991e-08 -1.45828720e-08 -1.04528617e-08] [-1.20957991e-08 1.45828720e-08 -1.04528617e-08] [ 1.20957991e-08 1.45828720e-08 1.04528617e-08] [ 1.04528617e-08 -1.20957991e-08 -1.45828720e-08] [-1.04528617e-08 1.20957991e-08 -1.45828720e-08] [-1.04528617e-08 -1.20957991e-08 1.45828720e-08] [ 1.04528617e-08 1.20957991e-08 1.45828720e-08] [-1.45828720e-08 1.04528617e-08 -1.20957991e-08] [-1.45828720e-08 -1.04528617e-08 1.20957991e-08] [ 1.45828720e-08 -1.04528617e-08 -1.20957991e-08] [ 1.45828720e-08 1.04528617e-08 1.20957991e-08] [-1.20957991e-08 -1.45828720e-08 1.04528617e-08] [ 1.20957991e-08 -1.45828720e-08 -1.04528617e-08] [-1.20957991e-08 1.45828720e-08 -1.04528617e-08] [ 1.20957991e-08 1.45828720e-08 1.04528617e-08] [-1.04528617e-08 1.20957991e-08 1.45828720e-08] [ 1.04528617e-08 -1.20957991e-08 1.45828720e-08] [ 1.04528617e-08 1.20957991e-08 -1.45828720e-08] [-1.04528617e-08 -1.20957991e-08 -1.45828720e-08] [ 1.45828720e-08 -1.04528617e-08 1.20957991e-08] [ 1.45828720e-08 1.04528617e-08 -1.20957991e-08] [-1.45828720e-08 1.04528617e-08 1.20957991e-08] [-1.45828720e-08 -1.04528617e-08 -1.20957991e-08] [ 1.20957991e-08 1.45828720e-08 -1.04528617e-08] [-1.20957991e-08 1.45828720e-08 1.04528617e-08] [ 1.20957991e-08 -1.45828720e-08 1.04528617e-08] [-1.20957991e-08 -1.45828720e-08 -1.04528617e-08] [-1.04528617e-08 1.20957991e-08 1.45828720e-08] [ 1.04528617e-08 -1.20957991e-08 1.45828720e-08] [ 1.04528617e-08 1.20957991e-08 -1.45828720e-08] [-1.04528617e-08 -1.20957991e-08 -1.45828720e-08] [ 1.45828720e-08 -1.04528617e-08 1.20957991e-08] [ 1.45828720e-08 1.04528617e-08 -1.20957991e-08] [-1.45828720e-08 1.04528617e-08 1.20957991e-08] [-1.45828720e-08 -1.04528617e-08 -1.20957991e-08] [ 1.20957991e-08 1.45828720e-08 -1.04528617e-08] [-1.20957991e-08 1.45828720e-08 1.04528617e-08] [ 1.20957991e-08 -1.45828720e-08 1.04528617e-08] [-1.20957991e-08 -1.45828720e-08 -1.04528617e-08]] stress = [9.17081272e-09 9.17081272e-09 9.17081272e-09 0.00000000e+00 0.00000000e+00 8.22226955e-31] energy per atom = -15.72552232070384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0