element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB2C2D2_oP56_19_2a_4a_4a_4a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1082', '0.99810079', '1.6534284', '0.80974278', '0.22272137', '0.61601319', '0.76010645', '0.31868867', '0.72197907', '0.68464981', '0.29190779', '0.88867859', '0.70206553', '0.079101981', '0.81111752', '0.71360669', '0.57604626', '0.7979123', '0.80476999', '0.58055966', '0.65798536', '0.82900207', '0.023159733', '0.61028419', '0.83884025', '0.32245479', '0.51392024', '0.71457384', '0.22175434', '0.81511093', '0.76009239', '0.50611941', '0.72698767', '0.93051689', '0.95069836', '0.53594771', '0.74651463', '0.92477716', '0.68458395', '0.87737093', '0.49658504', '0.51806886', '0.82097256', '0.24062102', '0.41965568'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.80974278 0.22272137 0.61601319] [0.76010645 0.31868867 0.72197907] [0.68464981 0.29190779 0.88867859] [0.70206553 0.07910198 0.81111752] [0.71360669 0.57604626 0.7979123 ] [0.80476999 0.58055966 0.65798536] [0.82900207 0.02315973 0.61028419] [0.83884025 0.32245479 0.51392024] [0.71457384 0.22175434 0.81511093] [0.76009239 0.50611941 0.72698767] [0.93051689 0.95069836 0.53594771] [0.74651463 0.92477716 0.68458395] [0.87737093 0.49658504 0.51806886] [0.82097256 0.24062102 0.41965568]] spacegroup = 19 cell = [[7.1082, 0, 0], [0, 7.0947, 0], [0, 0, 11.7529]] ========================================= Step Time Energy fmax BFGS: 0 15:19:33 -330.696733 101.9125 BFGS: 1 15:19:33 -390.454431 29.3737 BFGS: 2 15:19:34 -406.506623 32.6349 BFGS: 3 15:19:34 -414.268363 19.1317 BFGS: 4 15:19:34 -414.936649 23.9360 BFGS: 5 15:19:35 -412.987472 29.7022 BFGS: 6 15:19:35 -419.244342 11.8608 BFGS: 7 15:19:35 -419.805525 18.2740 BFGS: 8 15:19:36 -416.779646 24.4763 BFGS: 9 15:19:36 -414.880940 44.0094 BFGS: 10 15:19:36 -423.077618 22.5764 BFGS: 11 15:19:37 -422.329656 24.3735 BFGS: 12 15:19:37 -428.608391 15.5132 BFGS: 13 15:19:38 -433.244374 12.8702 BFGS: 14 15:19:38 -437.048222 13.9973 BFGS: 15 15:19:38 -444.515859 14.8154 BFGS: 16 15:19:39 -452.124467 15.8342 BFGS: 17 15:19:39 -459.276780 17.3943 BFGS: 18 15:19:40 -464.700433 21.4574 BFGS: 19 15:19:41 -469.027859 23.2351 BFGS: 20 15:19:41 -471.049280 34.2616 BFGS: 21 15:19:42 -475.536643 25.0090 BFGS: 22 15:19:43 -480.465868 22.1411 BFGS: 23 15:19:44 -484.624339 20.5875 BFGS: 24 15:19:44 -488.706247 22.6483 BFGS: 25 15:19:45 -492.851012 34.0286 BFGS: 26 15:19:46 -497.257491 43.0742 BFGS: 27 15:19:47 -501.502486 47.6969 BFGS: 28 15:19:48 -505.079708 55.8206 BFGS: 29 15:19:48 -510.429528 53.3824 BFGS: 30 15:19:49 -515.660669 41.9961 BFGS: 31 15:19:49 -523.393427 46.4829 BFGS: 32 15:19:50 -528.224196 43.2341 BFGS: 33 15:19:51 -532.460338 36.4840 BFGS: 34 15:19:51 -536.350543 33.9164 BFGS: 35 15:19:52 -540.112713 31.5495 BFGS: 36 15:19:53 -543.833597 30.5343 BFGS: 37 15:19:54 -547.572557 30.6282 BFGS: 38 15:19:54 -551.253895 35.4315 BFGS: 39 15:19:56 -554.996366 38.3155 BFGS: 40 15:19:57 -559.460744 39.8837 BFGS: 41 15:19:58 -563.949199 40.5232 BFGS: 42 15:19:59 -568.416978 41.0920 BFGS: 43 15:19:59 -572.776417 40.9820 BFGS: 44 15:20:00 -577.255264 40.5305 BFGS: 45 15:20:01 -582.772905 38.7825 BFGS: 46 15:20:01 -588.802470 37.1721 BFGS: 47 15:20:02 -594.678398 34.6772 BFGS: 48 15:20:03 -600.236192 32.4392 BFGS: 49 15:20:03 -605.781413 28.4960 BFGS: 50 15:20:04 -610.919028 24.6986 BFGS: 51 15:20:05 -616.182038 27.8476 BFGS: 52 15:20:06 -621.416509 30.7932 BFGS: 53 15:20:06 -626.728833 33.9007 BFGS: 54 15:20:07 -632.005259 36.7159 BFGS: 55 15:20:08 -637.286339 39.5664 BFGS: 56 15:20:09 -642.557865 42.4045 BFGS: 57 15:20:09 -648.110454 43.2883 BFGS: 58 15:20:09 -654.210925 46.3650 BFGS: 59 15:20:10 -660.634214 47.9710 BFGS: 60 15:20:11 -667.310934 49.5936 BFGS: 61 15:20:12 -673.298914 51.2118 BFGS: 62 15:20:12 -679.423279 48.6443 BFGS: 63 15:20:13 -685.041345 50.0490 BFGS: 64 15:20:13 -691.714267 46.0298 BFGS: 65 15:20:14 -697.991730 45.1099 BFGS: 66 15:20:15 -704.633651 42.8124 BFGS: 67 15:20:16 -711.456451 41.0858 BFGS: 68 15:20:17 -719.186136 39.5388 BFGS: 69 15:20:17 -727.782448 39.6437 BFGS: 70 15:20:18 -735.986755 33.9188 BFGS: 71 15:20:18 -743.133310 31.9570 BFGS: 72 15:20:19 -750.264507 24.5769 BFGS: 73 15:20:19 -756.910037 26.2405 BFGS: 74 15:20:19 -762.935729 22.8494 BFGS: 75 15:20:21 -769.198909 21.8294 BFGS: 76 15:20:21 -774.837910 21.1845 BFGS: 77 15:20:21 -780.487300 21.3083 BFGS: 78 15:20:22 -786.405482 22.0123 BFGS: 79 15:20:23 -791.737448 22.9393 BFGS: 80 15:20:24 -796.844313 23.4840 BFGS: 81 15:20:24 -801.407859 24.4068 BFGS: 82 15:20:25 -806.098440 31.1298 BFGS: 83 15:20:25 -811.172692 35.9342 BFGS: 84 15:20:26 -816.607811 38.9709 BFGS: 85 15:20:27 -822.511184 37.5445 BFGS: 86 15:20:28 -828.235213 36.0335 BFGS: 87 15:20:29 -833.976690 32.7906 BFGS: 88 15:20:29 -838.434426 25.2838 BFGS: 89 15:20:30 -842.702304 20.7993 BFGS: 90 15:20:30 -846.112736 17.8089 BFGS: 91 15:20:31 -849.255249 19.0861 BFGS: 92 15:20:31 -852.316541 20.1877 BFGS: 93 15:20:33 -855.331694 21.7732 BFGS: 94 15:20:34 -858.307946 25.2145 BFGS: 95 15:20:34 -861.420447 28.2400 BFGS: 96 15:20:35 -864.551157 29.5021 BFGS: 97 15:20:35 -867.598412 31.1385 BFGS: 98 15:20:36 -870.934642 29.7646 BFGS: 99 15:20:36 -874.427751 28.4771 BFGS: 100 15:20:37 -878.477086 25.8890 BFGS: 101 15:20:38 -882.576042 22.1692 BFGS: 102 15:20:39 -886.542714 24.5420 BFGS: 103 15:20:40 -890.323772 22.7477 BFGS: 104 15:20:41 -893.680465 24.5326 BFGS: 105 15:20:42 -896.619931 20.2246 BFGS: 106 15:20:42 -899.411955 15.4577 BFGS: 107 15:20:43 -901.092151 18.0643 BFGS: 108 15:20:44 -902.421404 18.1301 BFGS: 109 15:20:45 -903.981697 19.0107 BFGS: 110 15:20:46 -905.917112 15.8079 BFGS: 111 15:20:46 -908.056048 15.1384 BFGS: 112 15:20:47 -909.870075 16.5562 BFGS: 113 15:20:47 -911.643088 17.9132 BFGS: 114 15:20:48 -913.358874 19.0465 BFGS: 115 15:20:49 -915.060401 20.5724 BFGS: 116 15:20:50 -916.762711 22.2257 BFGS: 117 15:20:51 -918.448651 23.9213 BFGS: 118 15:20:52 -920.130973 25.5683 BFGS: 119 15:20:53 -921.785829 27.1715 BFGS: 120 15:20:53 -923.440380 28.5832 BFGS: 121 15:20:54 -925.053352 29.8551 BFGS: 122 15:20:54 -926.701127 30.7787 BFGS: 123 15:20:54 -928.293056 31.4358 BFGS: 124 15:20:54 -929.961136 31.6751 BFGS: 125 15:20:54 -931.596543 31.4924 BFGS: 126 15:20:55 -933.323726 31.0588 BFGS: 127 15:20:55 -935.039427 30.4565 BFGS: 128 15:20:56 -936.828473 30.9847 BFGS: 129 15:20:57 -938.560021 31.3696 BFGS: 130 15:20:57 -940.346756 31.8530 BFGS: 131 15:20:58 -942.031837 32.0961 BFGS: 132 15:20:59 -943.793322 32.5105 BFGS: 133 15:21:01 -945.366359 32.4152 BFGS: 134 15:21:01 -946.951478 32.4719 BFGS: 135 15:21:01 -948.297941 32.0031 BFGS: 136 15:21:02 -949.713917 31.6344 BFGS: 137 15:21:03 -950.989429 30.8578 BFGS: 138 15:21:04 -952.505282 30.0841 BFGS: 139 15:21:04 -953.867355 29.1248 BFGS: 140 15:21:05 -955.432769 28.1095 BFGS: 141 15:21:05 -956.966477 27.4497 BFGS: 142 15:21:06 -958.577468 27.9981 BFGS: 143 15:21:06 -960.186335 28.3255 BFGS: 144 15:21:07 -961.813513 28.5658 BFGS: 145 15:21:08 -963.742108 29.4465 BFGS: 146 15:21:08 -965.568177 29.9649 BFGS: 147 15:21:09 -967.798038 30.4580 BFGS: 148 15:21:10 -970.105369 30.5081 BFGS: 149 15:21:10 -973.277759 31.1491 BFGS: 150 15:21:11 -976.554450 33.9048 BFGS: 151 15:21:12 -981.622181 33.7758 BFGS: 152 15:21:12 -988.532568 35.3604 BFGS: 153 15:21:13 -996.634548 32.1294 BFGS: 154 15:21:13 -1004.637904 30.6646 BFGS: 155 15:21:14 -1012.156767 28.2869 BFGS: 156 15:21:14 -1017.200157 25.2447 BFGS: 157 15:21:16 -1020.420070 24.7786 BFGS: 158 15:21:18 -1024.460771 22.5949 BFGS: 159 15:21:19 -1030.020723 36.8057 BFGS: 160 15:21:20 -1035.760483 35.8468 BFGS: 161 15:21:22 -1041.058853 31.6308 BFGS: 162 15:21:23 -1046.002441 17.1306 BFGS: 163 15:21:24 -1048.999170 13.1543 BFGS: 164 15:21:24 -1052.066241 15.0338 BFGS: 165 15:21:25 -1053.477801 13.0989 BFGS: 166 15:21:26 -1054.629092 9.5085 BFGS: 167 15:21:27 -1055.817896 9.5811 BFGS: 168 15:21:28 -1056.835181 9.5898 BFGS: 169 15:21:28 -1057.821242 8.9445 BFGS: 170 15:21:29 -1058.863013 9.0384 BFGS: 171 15:21:29 -1059.946927 9.0886 BFGS: 172 15:21:30 -1061.072062 9.3650 BFGS: 173 15:21:31 -1062.229718 10.8262 BFGS: 174 15:21:32 -1063.390226 12.8728 BFGS: 175 15:21:33 -1064.574988 15.1215 BFGS: 176 15:21:34 -1065.558065 17.2379 BFGS: 177 15:21:35 -1066.626920 19.6482 BFGS: 178 15:21:35 -1067.783684 21.7963 BFGS: 179 15:21:36 -1069.059188 24.7747 BFGS: 180 15:21:38 -1070.349817 27.5972 BFGS: 181 15:21:39 -1071.760190 32.4808 BFGS: 182 15:21:40 -1073.576383 34.1278 BFGS: 183 15:21:41 -1075.340009 37.8814 BFGS: 184 15:21:42 -1077.148676 45.0960 BFGS: 185 15:21:42 -1079.590961 43.5274 BFGS: 186 15:21:43 -1082.030540 41.7722 BFGS: 187 15:21:44 -1084.443587 40.1693 BFGS: 188 15:21:45 -1086.960833 43.8283 BFGS: 189 15:21:46 -1089.396608 44.5332 BFGS: 190 15:21:46 -1091.811795 45.4588 BFGS: 191 15:21:47 -1094.478906 45.8645 BFGS: 192 15:21:48 -1098.277558 46.1352 BFGS: 193 15:21:49 -1103.927454 46.5069 BFGS: 194 15:21:51 -1112.179719 47.0632 BFGS: 195 15:21:51 -1122.440590 47.3836 BFGS: 196 15:21:52 -1133.799820 47.1262 BFGS: 197 15:21:53 -1145.253600 45.9495 BFGS: 198 15:21:55 -1156.724955 44.8767 BFGS: 199 15:21:56 -1168.278142 43.2967 BFGS: 200 15:21:56 -1180.088452 41.8211 BFGS: 201 15:21:57 -1187.642202 39.6892 BFGS: 202 15:21:58 -1193.347197 39.2227 BFGS: 203 15:21:59 -1198.372646 37.8498 BFGS: 204 15:21:59 -1203.717300 36.6837 BFGS: 205 15:22:00 -1209.510484 35.1036 BFGS: 206 15:22:01 -1215.798902 33.7804 BFGS: 207 15:22:02 -1223.302893 35.7819 BFGS: 208 15:22:02 -1232.758068 36.1839 BFGS: 209 15:22:03 -1241.991779 40.5803 BFGS: 210 15:22:05 -1250.375747 45.4179 BFGS: 211 15:22:06 -1258.588618 48.5039 BFGS: 212 15:22:07 -1266.135576 49.5799 BFGS: 213 15:22:07 -1274.267154 64.2741 BFGS: 214 15:22:08 -1280.257714 74.3972 BFGS: 215 15:22:09 -1284.625552 65.2965 BFGS: 216 15:22:10 -1287.829133 70.6208 BFGS: 217 15:22:10 -1291.051033 63.5688 BFGS: 218 15:22:11 -1293.714172 59.8938 BFGS: 219 15:22:11 -1296.389980 56.3635 BFGS: 220 15:22:13 -1298.692256 53.2943 BFGS: 221 15:22:13 -1301.008905 50.1174 BFGS: 222 15:22:14 -1303.166626 47.6711 BFGS: 223 15:22:16 -1305.236385 45.1102 BFGS: 224 15:22:17 -1307.237477 43.0913 BFGS: 225 15:22:17 -1309.162924 41.0139 BFGS: 226 15:22:19 -1311.051183 39.2897 BFGS: 227 15:22:20 -1312.890592 37.5425 BFGS: 228 15:22:20 -1314.710440 36.0164 BFGS: 229 15:22:21 -1316.503341 34.4907 BFGS: 230 15:22:22 -1318.289053 33.0989 BFGS: 231 15:22:23 -1320.062783 31.7170 BFGS: 232 15:22:23 -1321.837713 30.4205 BFGS: 233 15:22:24 -1323.609962 29.1343 BFGS: 234 15:22:25 -1325.386180 27.9146 BFGS: 235 15:22:25 -1327.162109 27.6768 BFGS: 236 15:22:25 -1328.941264 27.8279 BFGS: 237 15:22:26 -1330.713298 28.1682 BFGS: 238 15:22:26 -1332.481226 28.5747 BFGS: 239 15:22:27 -1334.228086 28.9786 BFGS: 240 15:22:28 -1335.954256 29.6807 BFGS: 241 15:22:28 -1337.635614 30.6972 BFGS: 242 15:22:29 -1339.278535 31.6990 BFGS: 243 15:22:30 -1340.846455 32.7645 BFGS: 244 15:22:31 -1342.372528 33.7647 BFGS: 245 15:22:31 -1343.788453 34.8820 BFGS: 246 15:22:31 -1345.190371 35.8018 BFGS: 247 15:22:31 -1346.448262 36.9734 BFGS: 248 15:22:31 -1347.723986 37.8498 BFGS: 249 15:22:31 -1348.886780 38.9265 BFGS: 250 15:22:32 -1350.047189 39.8577 BFGS: 251 15:22:32 -1351.158555 40.8249 BFGS: 252 15:22:33 -1352.259774 41.7282 BFGS: 253 15:22:34 -1353.344716 42.6386 BFGS: 254 15:22:34 -1354.420912 43.4857 BFGS: 255 15:22:35 -1355.490618 44.3727 BFGS: 256 15:22:35 -1356.552561 45.1752 BFGS: 257 15:22:36 -1357.606325 46.0105 BFGS: 258 15:22:37 -1358.670515 46.9010 BFGS: 259 15:22:37 -1359.748585 47.8460 BFGS: 260 15:22:38 -1360.817404 48.7740 BFGS: 261 15:22:39 -1361.891416 49.7239 BFGS: 262 15:22:39 -1362.998824 50.8093 BFGS: 263 15:22:40 -1364.276336 52.3624 BFGS: 264 15:22:40 -1365.600869 52.5398 BFGS: 265 15:22:40 -1366.887993 52.8395 BFGS: 266 15:22:42 -1368.160637 53.3864 BFGS: 267 15:22:43 -1369.419530 53.8280 BFGS: 268 15:22:44 -1370.665248 54.4245 BFGS: 269 15:22:45 -1371.899772 54.8731 BFGS: 270 15:22:45 -1373.121220 55.3931 BFGS: 271 15:22:46 -1374.330976 55.7839 BFGS: 272 15:22:47 -1375.527318 56.1806 BFGS: 273 15:22:48 -1376.709964 56.4675 BFGS: 274 15:22:51 -1377.877422 56.7182 BFGS: 275 15:22:51 -1379.028412 56.8801 BFGS: 276 15:22:52 -1380.162443 56.9769 BFGS: 277 15:22:52 -1381.277273 57.0049 BFGS: 278 15:22:53 -1382.373844 56.9359 BFGS: 279 15:22:54 -1383.448284 56.8581 BFGS: 280 15:22:55 -1384.505306 56.6187 BFGS: 281 15:22:55 -1385.537296 56.4735 BFGS: 282 15:22:55 -1386.553924 56.0844 BFGS: 283 15:22:56 -1387.544971 55.8469 BFGS: 284 15:22:56 -1388.520104 55.3916 BFGS: 285 15:22:56 -1389.472178 55.0308 BFGS: 286 15:22:56 -1390.407667 54.8727 BFGS: 287 15:22:56 -1391.322616 54.9007 BFGS: 288 15:22:57 -1392.221590 54.8520 BFGS: 289 15:22:58 -1393.101399 54.7921 BFGS: 290 15:22:58 -1393.966840 54.6311 BFGS: 291 15:22:59 -1394.814229 54.5034 BFGS: 292 15:22:59 -1395.648989 54.2551 BFGS: 293 15:23:00 -1396.467715 54.0532 BFGS: 294 15:23:01 -1397.274593 53.7544 BFGS: 295 15:23:01 -1398.067662 53.4781 BFGS: 296 15:23:01 -1398.849696 53.1420 BFGS: 297 15:23:02 -1399.619838 52.8104 BFGS: 298 15:23:03 -1400.379624 52.4509 BFGS: 299 15:23:03 -1401.128871 52.0687 BFGS: 300 15:23:03 -1401.869075 51.6901 BFGS: 301 15:23:04 -1402.599267 51.2718 BFGS: 302 15:23:04 -1403.321213 50.8846 BFGS: 303 15:23:05 -1404.033658 50.4382 BFGS: 304 15:23:07 -1404.738307 50.0476 BFGS: 305 15:23:07 -1405.433600 49.5922 BFGS: 306 15:23:08 -1406.120727 49.1898 BFGS: 307 15:23:09 -1406.798437 48.7408 BFGS: 308 15:23:09 -1407.467268 48.3328 BFGS: 309 15:23:10 -1408.126397 47.8963 BFGS: 310 15:23:11 -1408.776035 47.4899 BFGS: 311 15:23:11 -1409.416277 47.0688 BFGS: 312 15:23:12 -1410.047816 46.6661 BFGS: 313 15:23:13 -1410.672125 46.2604 BFGS: 314 15:23:14 -1411.291015 45.8559 BFGS: 315 15:23:15 -1411.908011 45.4641 BFGS: 316 15:23:15 -1412.523639 45.0525 BFGS: 317 15:23:16 -1413.141972 44.6678 BFGS: 318 15:23:17 -1413.762286 44.2481 BFGS: 319 15:23:17 -1414.388493 43.8454 BFGS: 320 15:23:18 -1415.020879 43.4127 BFGS: 321 15:23:18 -1415.662194 42.9689 BFGS: 322 15:23:19 -1416.314257 42.4991 BFGS: 323 15:23:20 -1416.979370 41.9939 BFGS: 324 15:23:21 -1417.658231 41.4656 BFGS: 325 15:23:22 -1418.349609 40.8959 BFGS: 326 15:23:23 -1419.050167 40.3211 BFGS: 327 15:23:24 -1419.753571 39.7128 BFGS: 328 15:23:24 -1420.454256 39.1248 BFGS: 329 15:23:25 -1421.145041 38.5148 BFGS: 330 15:23:26 -1421.822332 37.9394 BFGS: 331 15:23:27 -1422.482691 37.3471 BFGS: 332 15:23:28 -1423.125603 36.7958 BFGS: 333 15:23:29 -1423.750315 36.2380 BFGS: 334 15:23:30 -1424.357526 35.7186 BFGS: 335 15:23:31 -1424.947688 35.2075 BFGS: 336 15:23:33 -1425.522383 34.9682 BFGS: 337 15:23:34 -1426.082912 35.0878 BFGS: 338 15:23:34 -1426.630648 35.1940 BFGS: 339 15:23:35 -1427.167181 35.2836 BFGS: 340 15:23:36 -1427.693848 35.3934 BFGS: 341 15:23:36 -1428.212199 35.4606 BFGS: 342 15:23:37 -1428.723567 35.5847 BFGS: 343 15:23:38 -1429.229459 35.6255 BFGS: 344 15:23:38 -1429.731290 35.7695 BFGS: 345 15:23:39 -1430.229457 35.7837 BFGS: 346 15:23:39 -1430.726089 35.9609 BFGS: 347 15:23:40 -1431.220752 35.9487 BFGS: 348 15:23:41 -1431.716471 36.1172 BFGS: 349 15:23:41 -1432.212313 36.1298 BFGS: 350 15:23:42 -1432.710881 36.2537 BFGS: 351 15:23:42 -1433.211740 36.2936 BFGS: 352 15:23:43 -1433.716835 36.4127 BFGS: 353 15:23:43 -1434.225579 37.1006 BFGS: 354 15:23:44 -1434.739702 37.8073 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BFGS: 1655 15:43:23 -2658.630299 9.5574 BFGS: 1656 15:43:24 -2658.878581 10.0477 BFGS: 1657 15:43:25 -2659.171623 10.0326 BFGS: 1658 15:43:26 -2659.511339 10.3381 BFGS: 1659 15:43:27 -2659.911070 10.7504 BFGS: 1660 15:43:28 -2660.438871 10.7441 BFGS: 1661 15:43:30 -2660.920709 9.8643 BFGS: 1662 15:43:33 -2661.349353 9.1000 BFGS: 1663 15:43:35 -2661.722306 8.4787 BFGS: 1664 15:43:36 -2661.964701 9.0814 BFGS: 1665 15:43:37 -2662.174902 8.2002 BFGS: 1666 15:43:38 -2662.456050 8.4442 BFGS: 1667 15:43:39 -2662.644268 8.7960 BFGS: 1668 15:43:40 -2662.807442 9.1365 BFGS: 1669 15:43:40 -2662.936740 9.6492 BFGS: 1670 15:43:42 -2663.069576 10.2820 BFGS: 1671 15:43:43 -2663.205450 10.7179 BFGS: 1672 15:43:44 -2663.360729 11.0919 BFGS: 1673 15:43:45 -2663.488274 10.5825 BFGS: 1674 15:43:45 -2663.625084 9.9087 BFGS: 1675 15:43:46 -2663.737309 8.8585 BFGS: 1676 15:43:47 -2663.820363 8.5990 BFGS: 1677 15:43:48 -2663.877300 8.2722 BFGS: 1678 15:43:48 -2663.925673 8.1107 BFGS: 1679 15:43:49 -2663.973049 8.4088 BFGS: 1680 15:43:51 -2664.014420 8.8000 BFGS: 1681 15:43:51 -2664.044584 9.0628 BFGS: 1682 15:43:53 -2664.065078 9.1274 BFGS: 1683 15:43:54 -2664.083775 9.1645 BFGS: 1684 15:43:55 -2664.106540 9.0030 BFGS: 1685 15:43:56 -2664.134428 9.0275 BFGS: 1686 15:43:57 -2664.167375 9.1247 BFGS: 1687 15:43:57 -2664.197321 9.1513 BFGS: 1688 15:43:58 -2664.243193 9.3479 BFGS: 1689 15:43:58 -2664.308193 9.8946 BFGS: 1690 15:43:59 -2664.421059 10.4107 BFGS: 1691 15:44:00 -2664.578973 10.9231 BFGS: 1692 15:44:02 -2664.759340 13.4535 BFGS: 1693 15:44:03 -2664.917718 16.5773 BFGS: 1694 15:44:04 -2665.292755 18.4070 BFGS: 1695 15:44:05 -2666.543464 25.8697 BFGS: 1696 15:44:06 -2667.531415 24.6916 BFGS: 1697 15:44:07 -2669.200019 19.6884 BFGS: 1698 15:44:07 -2670.661337 16.8063 BFGS: 1699 15:44:07 -2672.532803 14.4140 BFGS: 1700 15:44:08 -2674.558860 16.5783 BFGS: 1701 15:44:09 -2676.201995 16.0149 BFGS: 1702 15:44:10 -2678.286464 16.2265 BFGS: 1703 15:44:12 -2679.635808 14.9083 BFGS: 1704 15:44:13 -2680.233601 13.2679 BFGS: 1705 15:44:13 -2680.719865 11.3724 BFGS: 1706 15:44:14 -2681.023828 11.7387 BFGS: 1707 15:44:16 -2681.243109 11.8037 BFGS: 1708 15:44:16 -2681.410691 12.2170 BFGS: 1709 15:44:18 -2681.532011 11.6801 BFGS: 1710 15:44:19 -2681.644654 11.5789 BFGS: 1711 15:44:20 -2681.743877 11.6974 BFGS: 1712 15:44:22 -2681.807407 12.0394 BFGS: 1713 15:44:23 -2681.853060 12.1799 BFGS: 1714 15:44:25 -2681.883556 12.3874 BFGS: 1715 15:44:25 -2681.905187 12.4464 BFGS: 1716 15:44:26 -2681.918618 12.5113 BFGS: 1717 15:44:27 -2681.928079 12.4939 BFGS: 1718 15:44:27 -2681.933880 12.4884 BFGS: 1719 15:44:28 -2681.937453 12.4808 BFGS: 1720 15:44:28 -2681.939423 12.4894 BFGS: 1721 15:44:29 -2681.940571 12.5108 BFGS: 1722 15:44:30 -2681.941173 12.5324 BFGS: 1723 15:44:30 -2681.941545 12.5571 BFGS: 1724 15:44:31 -2681.941701 12.5667 BFGS: 1725 15:44:32 -2681.941867 12.5808 BFGS: 1726 15:44:32 -2681.941908 12.5814 BFGS: 1727 15:44:33 -2681.942047 12.5775 BFGS: 1728 15:44:34 -2681.942238 12.5716 BFGS: 1729 15:44:35 -2681.942818 12.5587 BFGS: 1730 15:44:36 -2681.944153 12.5391 BFGS: 1731 15:44:37 -2681.947748 12.5045 BFGS: 1732 15:44:38 -2681.956773 12.4482 BFGS: 1733 15:44:39 -2681.980223 12.3482 BFGS: 1734 15:44:40 -2682.039654 12.1725 BFGS: 1735 15:44:41 -2682.189841 11.8670 BFGS: 1736 15:44:42 -2682.557247 12.4876 BFGS: 1737 15:44:44 -2683.428213 13.1670 BFGS: 1738 15:44:44 -2685.279714 14.9850 BFGS: 1739 15:44:45 -2688.331705 16.2046 BFGS: 1740 15:44:46 -2691.512219 12.6519 BFGS: 1741 15:44:47 -2692.987055 8.4030 BFGS: 1742 15:44:48 -2693.860944 6.0318 BFGS: 1743 15:44:49 -2694.175675 5.7992 BFGS: 1744 15:44:50 -2694.289157 5.5980 BFGS: 1745 15:44:51 -2694.362312 5.6690 BFGS: 1746 15:44:52 -2694.403451 5.8945 BFGS: 1747 15:44:53 -2694.433135 6.1547 BFGS: 1748 15:44:53 -2694.442060 6.1910 BFGS: 1749 15:44:54 -2694.462029 6.1903 BFGS: 1750 15:44:56 -2694.477591 6.2207 BFGS: 1751 15:44:57 -2694.532508 6.5741 BFGS: 1752 15:44:58 -2694.633760 6.8651 BFGS: 1753 15:44:59 -2694.887310 7.1782 BFGS: 1754 15:45:00 -2695.409707 7.2316 BFGS: 1755 15:45:01 -2696.492816 7.9098 BFGS: 1756 15:45:01 -2698.130126 10.4232 BFGS: 1757 15:45:03 -2700.033648 11.8135 BFGS: 1758 15:45:04 -2702.175170 12.1981 BFGS: 1759 15:45:05 -2704.473322 11.0944 BFGS: 1760 15:45:06 -2706.404696 7.7992 BFGS: 1761 15:45:08 -2707.743659 7.9128 BFGS: 1762 15:45:09 -2708.249104 8.6307 BFGS: 1763 15:45:10 -2708.417473 8.1140 BFGS: 1764 15:45:11 -2708.411184 7.2827 BFGS: 1765 15:45:13 -2708.506484 7.0696 BFGS: 1766 15:45:15 -2708.523913 7.1065 BFGS: 1767 15:45:16 -2708.544358 7.7383 BFGS: 1768 15:45:17 -2708.557371 7.8985 BFGS: 1769 15:45:18 -2708.564888 7.9691 BFGS: 1770 15:45:19 -2708.568319 8.0857 BFGS: 1771 15:45:20 -2708.570392 8.1883 BFGS: 1772 15:45:21 -2708.570945 8.2473 BFGS: 1773 15:45:22 -2708.571413 8.2888 BFGS: 1774 15:45:23 -2708.571473 8.2726 BFGS: 1775 15:45:24 -2708.571509 8.2532 BFGS: 1776 15:45:25 -2708.571524 8.2389 BFGS: 1777 15:45:26 -2708.571530 8.2246 BFGS: 1778 15:45:27 -2708.571531 8.2231 BFGS: 1779 15:45:28 -2708.571532 8.2231 BFGS: 1780 15:45:28 -2708.571532 8.2230 BFGS: 1781 15:45:29 -2708.571532 8.2233 BFGS: 1782 15:45:30 -2708.571533 8.2234 BFGS: 1783 15:45:31 -2708.571535 8.2242 BFGS: 1784 15:45:32 -2708.571541 8.2256 BFGS: 1785 15:45:32 -2708.571553 8.2289 BFGS: 1786 15:45:34 -2708.571586 8.2345 BFGS: 1787 15:45:35 -2708.571670 8.2448 BFGS: 1788 15:45:35 -2708.571887 8.2625 BFGS: 1789 15:45:36 -2708.572449 8.2925 BFGS: 1790 15:45:36 -2708.573913 8.3424 BFGS: 1791 15:45:37 -2708.577730 8.4232 BFGS: 1792 15:45:38 -2708.587693 8.5517 BFGS: 1793 15:45:40 -2708.613661 8.7476 BFGS: 1794 15:45:42 -2708.680027 9.0065 BFGS: 1795 15:45:43 -2708.851328 9.2976 BFGS: 1796 15:45:44 -2709.260555 9.3650 BFGS: 1797 15:45:44 -2709.914232 8.9648 BFGS: 1798 15:45:45 -2710.661710 9.3625 BFGS: 1799 15:45:47 -2711.469828 9.7169 BFGS: 1800 15:45:48 -2712.235665 9.9986 BFGS: 1801 15:45:49 -2712.800037 10.2157 BFGS: 1802 15:45:50 -2712.946652 10.1854 BFGS: 1803 15:45:51 -2712.961359 10.1068 BFGS: 1804 15:45:52 -2712.970771 10.0110 BFGS: 1805 15:45:53 -2712.973949 9.9869 BFGS: 1806 15:45:54 -2712.976368 9.9473 BFGS: 1807 15:45:55 -2712.977005 9.9570 BFGS: 1808 15:45:55 -2712.978048 9.9710 BFGS: 1809 15:45:56 -2712.979331 9.9906 BFGS: 1810 15:45:56 -2712.981736 10.0116 BFGS: 1811 15:45:57 -2712.988007 10.0395 BFGS: 1812 15:45:57 -2713.002704 10.0760 BFGS: 1813 15:45:59 -2713.038928 10.1064 BFGS: 1814 15:46:01 -2713.131715 10.1203 BFGS: 1815 15:46:01 -2713.326069 10.0994 BFGS: 1816 15:46:02 -2713.595784 10.0008 BFGS: 1817 15:46:03 -2713.931479 9.8812 BFGS: 1818 15:46:04 -2714.332365 9.7054 BFGS: 1819 15:46:04 -2714.784027 9.5161 BFGS: 1820 15:46:05 -2715.279501 9.2870 BFGS: 1821 15:46:05 -2715.811659 9.0349 BFGS: 1822 15:46:06 -2716.370447 8.7560 BFGS: 1823 15:46:07 -2716.949174 8.4548 BFGS: 1824 15:46:08 -2717.541396 8.1226 BFGS: 1825 15:46:08 -2718.136161 7.7846 BFGS: 1826 15:46:09 -2718.722683 7.4221 BFGS: 1827 15:46:10 -2719.295491 7.0417 BFGS: 1828 15:46:11 -2719.846649 6.6318 BFGS: 1829 15:46:12 -2720.366061 6.2240 BFGS: 1830 15:46:13 -2720.845133 5.7910 BFGS: 1831 15:46:14 -2721.271344 5.3623 BFGS: 1832 15:46:16 -2721.647628 4.9704 BFGS: 1833 15:46:17 -2721.952092 4.5337 BFGS: 1834 15:46:18 -2722.194576 4.2356 BFGS: 1835 15:46:19 -2722.353692 3.6901 BFGS: 1836 15:46:19 -2722.445716 3.8233 BFGS: 1837 15:46:20 -2722.459317 3.6101 BFGS: 1838 15:46:21 -2722.468289 3.7378 BFGS: 1839 15:46:23 -2722.472198 3.8110 BFGS: 1840 15:46:24 -2722.476568 3.8631 BFGS: 1841 15:46:24 -2722.480145 3.7490 BFGS: 1842 15:46:25 -2722.481071 3.7637 BFGS: 1843 15:46:26 -2722.481734 3.7211 BFGS: 1844 15:46:27 -2722.482006 3.7124 BFGS: 1845 15:46:27 -2722.482640 3.7330 BFGS: 1846 15:46:28 -2722.483661 3.7310 BFGS: 1847 15:46:29 -2722.485917 3.7415 BFGS: 1848 15:46:30 -2722.491176 3.7748 BFGS: 1849 15:46:31 -2722.504666 3.8001 BFGS: 1850 15:46:32 -2722.537018 3.8480 BFGS: 1851 15:46:33 -2722.614382 3.7955 BFGS: 1852 15:46:34 -2722.776078 3.5949 BFGS: 1853 15:46:34 -2723.071211 4.1183 BFGS: 1854 15:46:35 -2723.388032 4.1826 BFGS: 1855 15:46:36 -2723.618156 3.7076 BFGS: 1856 15:46:36 -2723.800874 2.9700 BFGS: 1857 15:46:37 -2723.938252 2.6693 BFGS: 1858 15:46:38 -2724.025932 2.5178 BFGS: 1859 15:46:39 -2724.055870 2.4090 BFGS: 1860 15:46:40 -2724.059518 2.3738 BFGS: 1861 15:46:41 -2724.062464 2.3687 BFGS: 1862 15:46:41 -2724.063957 2.3787 BFGS: 1863 15:46:42 -2724.064704 2.3881 BFGS: 1864 15:46:44 -2724.065150 2.3990 BFGS: 1865 15:46:44 -2724.065381 2.4063 BFGS: 1866 15:46:46 -2724.065555 2.4155 BFGS: 1867 15:46:46 -2724.065621 2.4184 BFGS: 1868 15:46:47 -2724.065666 2.4217 BFGS: 1869 15:46:48 -2724.065677 2.4217 BFGS: 1870 15:46:48 -2724.065689 2.4220 BFGS: 1871 15:46:49 -2724.065693 2.4219 BFGS: 1872 15:46:50 -2724.065710 2.4221 BFGS: 1873 15:46:50 -2724.065735 2.4224 BFGS: 1874 15:46:51 -2724.065807 2.4234 BFGS: 1875 15:46:52 -2724.065977 2.4249 BFGS: 1876 15:46:53 -2724.066433 2.4270 BFGS: 1877 15:46:54 -2724.067589 2.4356 BFGS: 1878 15:46:56 -2724.070155 2.4379 BFGS: 1879 15:46:57 -2724.078706 2.4375 BFGS: 1880 15:46:57 -2724.098998 2.4218 BFGS: 1881 15:46:58 -2724.152249 2.3511 BFGS: 1882 15:46:59 -2724.278188 3.5282 BFGS: 1883 15:46:59 -2724.536593 4.6286 BFGS: 1884 15:47:00 -2724.770939 4.4692 BFGS: 1885 15:47:01 -2724.989054 3.4651 BFGS: 1886 15:47:02 -2725.147027 1.7634 BFGS: 1887 15:47:02 -2725.189011 0.2418 BFGS: 1888 15:47:03 -2725.190791 0.0760 BFGS: 1889 15:47:04 -2725.191059 0.0481 BFGS: 1890 15:47:04 -2725.191065 0.0411 BFGS: 1891 15:47:06 -2725.191066 0.0359 BFGS: 1892 15:47:06 -2725.191066 0.0359 BFGS: 1893 15:47:07 -2725.191066 0.0361 BFGS: 1894 15:47:08 -2725.191066 0.0367 BFGS: 1895 15:47:08 -2725.191066 0.0368 BFGS: 1896 15:47:09 -2725.191066 0.0374 BFGS: 1897 15:47:11 -2725.191066 0.0377 BFGS: 1898 15:47:12 -2725.191066 0.0385 BFGS: 1899 15:47:13 -2725.191066 0.0395 BFGS: 1900 15:47:14 -2725.191067 0.0411 BFGS: 1901 15:47:16 -2725.191067 0.0435 BFGS: 1902 15:47:17 -2725.191069 0.0473 BFGS: 1903 15:47:19 -2725.191072 0.0527 BFGS: 1904 15:47:20 -2725.191081 0.0604 BFGS: 1905 15:47:22 -2725.191102 0.0691 BFGS: 1906 15:47:23 -2725.191146 0.0734 BFGS: 1907 15:47:24 -2725.191212 0.0615 BFGS: 1908 15:47:25 -2725.191268 0.0305 BFGS: 1909 15:47:26 -2725.191286 0.0056 BFGS: 1910 15:47:27 -2725.191288 0.0005 BFGS: 1911 15:47:29 -2725.191289 0.0002 BFGS: 1912 15:47:30 -2725.191289 0.0001 BFGS: 1913 15:47:31 -2725.191289 0.0000 BFGS: 1914 15:47:32 -2725.191289 0.0000 BFGS: 1915 15:47:33 -2725.191289 0.0000 BFGS: 1916 15:47:35 -2725.191289 0.0000 BFGS: 1917 15:47:35 -2725.191289 0.0000 BFGS: 1918 15:47:36 -2725.191289 0.0000 BFGS: 1919 15:47:38 -2725.191289 0.0000 BFGS: 1920 15:47:39 -2725.191289 0.0000 Minimization converged after 1920 steps. Maximum force component: 6.302334077166019e-09 eV/Angstrom Maximum stress component: 1.239803208890858e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.91357035 0.52680051 0.28031416] [0.58642965 0.47319949 0.78031416] [0.08642965 0.02680051 0.21968584] [0.41357035 0.97319949 0.71968584] [0.07459297 0.03966881 0.72505375] [0.42540703 0.96033119 0.22505375] [0.92540703 0.53966881 0.77494625] [0.57459297 0.46033119 0.27494625] [0.77498535 0.22553003 0.67016518] [0.72501465 0.77446997 0.17016518] [0.22501465 0.72553003 0.82983482] [0.27498535 0.27446997 0.32983482] [0.83248929 0.08605934 0.64316038] [0.66751071 0.91394066 0.14316038] [0.16751071 0.58605934 0.85683962] [0.33248929 0.41394066 0.35683962] [0.02951789 0.39688393 0.68995994] [0.47048211 0.60311607 0.18995994] [0.97048211 0.89688393 0.81004006] [0.52951789 0.10311607 0.31004006] [0.90823252 0.25508584 0.74121161] [0.59176748 0.74491416 0.24121161] [0.09176748 0.75508584 0.75878839] [0.40823252 0.24491416 0.25878839] [0.31570195 0.14318896 0.47158539] [0.18429805 0.85681104 0.97158539] [0.68429805 0.64318896 0.02841461] [0.81570195 0.35681104 0.52841461] [0.2480983 0.47095581 0.67404309] [0.2519017 0.52904419 0.17404309] [0.7519017 0.97095581 0.82595691] [0.7480983 0.02904419 0.32595691] [0.84287018 0.15335862 0.97062938] [0.65712982 0.84664138 0.47062938] [0.15712982 0.65335862 0.52937062] [0.34287018 0.34664138 0.02937062] [0.90805424 0.3546866 0.00260269] [0.59194576 0.6453134 0.50260269] [0.09194576 0.8546866 0.49739731] [0.40805424 0.1453134 0.99739731] [0.11088082 0.36939249 0.35242268] [0.38911918 0.63060751 0.85242268] [0.88911918 0.86939249 0.14757732] [0.61088082 0.13060751 0.64757732] [0.930404 0.1813729 0.45118954] [0.569596 0.8186271 0.95118954] [0.069596 0.6813729 0.04881046] [0.430404 0.3186271 0.54881046] [0.13854174 0.2705614 0.7110508 ] [0.36145826 0.7294386 0.2110508 ] [0.86145826 0.7705614 0.7889492 ] [0.63854174 0.2294386 0.2889492 ] [0.12409014 0.21450741 0.12506784] [0.37590986 0.78549259 0.62506784] [0.87590986 0.71450741 0.37493216] [0.62409014 0.28549259 0.87493216]] cellpar = Cell([4.03008330978887, 6.871040325456831, 2.8194044722550067]) forces = [[ 8.82314184e-10 -9.01662431e-10 -3.99556600e-09] [-8.82314184e-10 9.01662431e-10 -3.99556600e-09] [-8.82314184e-10 -9.01662431e-10 3.99556600e-09] [ 8.82314184e-10 9.01662431e-10 3.99556600e-09] [ 9.12371758e-10 6.58859264e-10 -4.85448109e-09] [-9.12371758e-10 -6.58859264e-10 -4.85448109e-09] [-9.12371758e-10 6.58859264e-10 4.85448109e-09] [ 9.12371758e-10 -6.58859264e-10 4.85448109e-09] [-4.66301664e-09 -2.78008909e-10 1.14095915e-09] [ 4.66301664e-09 2.78008909e-10 1.14095915e-09] [ 4.66301664e-09 -2.78008909e-10 -1.14095915e-09] [-4.66301664e-09 2.78008909e-10 -1.14095915e-09] [ 4.52659628e-10 -6.26098900e-10 7.57254065e-10] [-4.52659628e-10 6.26098900e-10 7.57254065e-10] [-4.52659628e-10 -6.26098900e-10 -7.57254065e-10] [ 4.52659628e-10 6.26098900e-10 -7.57254065e-10] [ 1.39357039e-09 -4.84357943e-10 1.28912491e-09] [-1.39357039e-09 4.84357943e-10 1.28912491e-09] [-1.39357039e-09 -4.84357943e-10 -1.28912491e-09] [ 1.39357039e-09 4.84357943e-10 -1.28912491e-09] [ 1.71474298e-09 -1.83088570e-09 -5.55670637e-10] [-1.71474298e-09 1.83088570e-09 -5.55670637e-10] [-1.71474298e-09 -1.83088570e-09 5.55670637e-10] [ 1.71474298e-09 1.83088570e-09 5.55670637e-10] [-3.64940884e-09 3.56974900e-09 -1.05597748e-09] [ 3.64940884e-09 -3.56974900e-09 -1.05597748e-09] [ 3.64940884e-09 3.56974900e-09 1.05597748e-09] [-3.64940884e-09 -3.56974900e-09 1.05597748e-09] [ 5.78820541e-10 -6.10391996e-10 1.41342663e-09] [-5.78820541e-10 6.10391996e-10 1.41342663e-09] [-5.78820541e-10 -6.10391996e-10 -1.41342663e-09] [ 5.78820541e-10 6.10391996e-10 -1.41342663e-09] [-6.26545727e-09 4.46182308e-09 -1.54161285e-09] [ 6.26545727e-09 -4.46182308e-09 -1.54161285e-09] [ 6.26545727e-09 4.46182308e-09 1.54161285e-09] [-6.26545727e-09 -4.46182308e-09 1.54161285e-09] [ 2.68228668e-10 1.38101355e-09 4.23038984e-09] [-2.68228668e-10 -1.38101355e-09 4.23038984e-09] [-2.68228668e-10 1.38101355e-09 -4.23038984e-09] [ 2.68228668e-10 -1.38101355e-09 -4.23038984e-09] [ 2.33968271e-10 1.16886677e-09 -6.26672234e-09] [-2.33968271e-10 -1.16886677e-09 -6.26672234e-09] [-2.33968271e-10 1.16886677e-09 6.26672234e-09] [ 2.33968271e-10 -1.16886677e-09 6.26672234e-09] [ 1.06113126e-09 1.53972295e-09 1.93294236e-09] [-1.06113126e-09 -1.53972295e-09 1.93294236e-09] [-1.06113126e-09 1.53972295e-09 -1.93294236e-09] [ 1.06113126e-09 -1.53972295e-09 -1.93294236e-09] [ 1.23705307e-09 -2.83104304e-09 1.69359397e-09] [-1.23705307e-09 2.83104304e-09 1.69359397e-09] [-1.23705307e-09 -2.83104304e-09 -1.69359397e-09] [ 1.23705307e-09 2.83104304e-09 -1.69359397e-09] [ 6.07767349e-09 -1.19017853e-09 6.30233408e-09] [-6.07767349e-09 1.19017853e-09 6.30233408e-09] [-6.07767349e-09 -1.19017853e-09 -6.30233408e-09] [ 6.07767349e-09 1.19017853e-09 -6.30233408e-09]] stress = [-4.11195442e-11 1.15347060e-10 1.23980321e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -48.66413015283278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0