element(s): ['C', 'H', 'N'] AFLOW prototype label: AB8C6_mP60_14_e_8e_6e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5616', '1.3832522', '0.85159226', '109.5798', '0.76371921', '0.038142176', '0.8049672', '0.73024675', '0.1907595', '0.20865637', '0.76419982', '0.037253871', '0.20360131', '0.56398565', '0.9339022', '0.88574012', '0.65595002', '0.74658991', '0.71819997', '0.50525938', '0.84222693', '0.5427808', '0.85554446', '0.957262', '0.57231454', '0.94844121', '0.21178328', '0.59016666', '0.060754103', '0.14501641', '0.83220878', '0.78309183', '0.1346874', '0.94068369', '0.69649951', '0.11263097', '0.10586099', '0.67138207', '0.92639478', '0.82009177', '0.64100309', '0.83537211', '0.64806053', '0.84271218', '0.043850774', '0.64019989', '0.99865951', '0.12601328', '0.66678248'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.23628079 0.03814218 0.43131359] [0.26975325 0.1907595 0.06109688] [0.23580018 0.03725387 0.03219887] [0.43601435 0.9339022 0.55027423] [0.34404998 0.74658991 0.62585001] [0.49474062 0.84222693 0.95195982] [0.14445554 0.957262 0.572141 ] [0.05155879 0.21178328 0.46139213] [0.9392459 0.14501641 0.10703712] [0.21690817 0.1346874 0.27622448] [0.30350049 0.11263097 0.1976395 ] [0.32861793 0.92639478 0.50852616] [0.35899691 0.83537211 0.71093638] [0.15728782 0.04385077 0.51708793] [0.00134049 0.12601328 0.33455801]] spacegroup = 14 cell = [[11.4577, 0, 0], [0, 10.4596, 0], [-5.0432049280218, 0, 4.003992559181]] ========================================= Step Time Energy fmax BFGS: 0 19:57:50 -433.351101 141.100715 BFGS: 1 19:57:50 -458.744638 44.696892 BFGS: 2 19:57:50 -468.555269 31.893983 BFGS: 3 19:57:51 -469.385864 26.131572 BFGS: 4 19:57:51 -464.964868 17.310194 BFGS: 5 19:57:51 -471.828752 26.176814 BFGS: 6 19:57:51 -473.930735 18.673134 BFGS: 7 19:57:51 -472.006695 25.463644 BFGS: 8 19:57:52 -475.110923 15.539424 BFGS: 9 19:57:53 -477.003958 14.276981 BFGS: 10 19:57:54 -480.960124 18.651527 BFGS: 11 19:57:55 -485.864908 14.253257 BFGS: 12 19:57:55 -490.833668 15.230314 BFGS: 13 19:57:55 -495.652852 18.893843 BFGS: 14 19:57:56 -500.446221 22.448644 BFGS: 15 19:57:57 -504.972606 29.244234 BFGS: 16 19:57:58 -509.680784 34.459042 BFGS: 17 19:57:59 -513.937754 39.358125 BFGS: 18 19:58:00 -518.373321 40.045706 BFGS: 19 19:58:02 -523.095535 30.687463 BFGS: 20 19:58:02 -528.869713 30.521300 BFGS: 21 19:58:05 -535.546077 34.088396 BFGS: 22 19:58:06 -542.280880 39.913407 BFGS: 23 19:58:07 -549.014924 60.617042 BFGS: 24 19:58:08 -555.709323 83.048441 BFGS: 25 19:58:09 -562.303837 103.704655 BFGS: 26 19:58:10 -568.929375 117.819710 BFGS: 27 19:58:11 -575.726775 123.837231 BFGS: 28 19:58:13 -582.985857 120.985625 BFGS: 29 19:58:15 -590.893700 113.234681 BFGS: 30 19:58:16 -598.904922 106.963197 BFGS: 31 19:58:18 -606.380664 99.134420 BFGS: 32 19:58:19 -613.448186 92.822180 BFGS: 33 19:58:20 -620.209629 84.158350 BFGS: 34 19:58:21 -627.313690 78.023203 BFGS: 35 19:58:21 -634.396509 70.904080 BFGS: 36 19:58:23 -641.440899 64.053177 BFGS: 37 19:58:23 -648.153112 57.452119 BFGS: 38 19:58:24 -654.802765 50.568962 BFGS: 39 19:58:25 -660.298663 46.422337 BFGS: 40 19:58:26 -666.544789 45.247428 BFGS: 41 19:58:27 -672.810521 43.619867 BFGS: 42 19:58:28 -679.014061 41.980043 BFGS: 43 19:58:29 -685.606490 42.199726 BFGS: 44 19:58:30 -692.594082 48.088295 BFGS: 45 19:58:31 -699.187570 53.072496 BFGS: 46 19:58:32 -705.439965 57.175680 BFGS: 47 19:58:34 -711.523341 60.405761 BFGS: 48 19:58:35 -717.465537 62.697349 BFGS: 49 19:58:36 -723.427822 64.375838 BFGS: 50 19:58:38 -729.395688 66.025434 BFGS: 51 19:58:40 -735.757156 65.588135 BFGS: 52 19:58:41 -741.715661 65.391798 BFGS: 53 19:58:41 -747.553441 63.555014 BFGS: 54 19:58:43 -753.101238 59.593043 BFGS: 55 19:58:45 -758.484571 55.899973 BFGS: 56 19:58:46 -763.741654 46.746589 BFGS: 57 19:58:48 -769.577634 37.925426 BFGS: 58 19:58:50 -775.404210 34.676744 BFGS: 59 19:58:52 -781.399732 31.760589 BFGS: 60 19:58:54 -787.375085 29.225830 BFGS: 61 19:58:54 -793.047143 29.426754 BFGS: 62 19:58:56 -798.432714 30.008247 BFGS: 63 19:58:57 -803.490988 30.331029 BFGS: 64 19:58:58 -808.138954 31.208309 BFGS: 65 19:58:59 -812.543051 31.317997 BFGS: 66 19:59:00 -816.705760 36.218414 BFGS: 67 19:59:01 -820.868739 40.545259 BFGS: 68 19:59:02 -825.114791 44.754222 BFGS: 69 19:59:04 -829.479027 48.956490 BFGS: 70 19:59:05 -833.845756 53.294172 BFGS: 71 19:59:07 -838.260856 57.718587 BFGS: 72 19:59:09 -842.683570 62.181639 BFGS: 73 19:59:11 -847.139276 66.489217 BFGS: 74 19:59:11 -851.613656 70.695795 BFGS: 75 19:59:12 -856.090822 74.847208 BFGS: 76 19:59:13 -860.554174 78.403472 BFGS: 77 19:59:14 -864.899807 82.322750 BFGS: 78 19:59:15 -869.186667 87.527687 BFGS: 79 19:59:16 -873.836335 88.913769 BFGS: 80 19:59:17 -878.287399 89.314718 BFGS: 81 19:59:19 -882.821934 87.614731 BFGS: 82 19:59:20 -887.295595 88.314754 BFGS: 83 19:59:20 -891.837376 88.233015 BFGS: 84 19:59:22 -896.304439 88.133952 BFGS: 85 19:59:22 -901.050810 86.439605 BFGS: 86 19:59:23 -905.974916 86.117888 BFGS: 87 19:59:24 -910.778697 84.928653 BFGS: 88 19:59:24 -915.734710 82.602599 BFGS: 89 19:59:25 -920.893877 81.387917 BFGS: 90 19:59:26 -926.319366 78.398621 BFGS: 91 19:59:27 -932.568137 72.932677 BFGS: 92 19:59:28 -939.467267 63.480571 BFGS: 93 19:59:29 -946.624902 52.469672 BFGS: 94 19:59:29 -954.374366 47.206581 BFGS: 95 19:59:30 -961.797237 44.949735 BFGS: 96 19:59:32 -968.865900 40.241891 BFGS: 97 19:59:33 -975.668506 38.344697 BFGS: 98 19:59:34 -982.464266 37.093677 BFGS: 99 19:59:35 -989.254797 35.598286 BFGS: 100 19:59:36 -995.845673 34.476390 BFGS: 101 19:59:37 -1002.133448 33.021608 BFGS: 102 19:59:38 -1008.000790 32.055987 BFGS: 103 19:59:38 -1013.295191 30.555063 BFGS: 104 19:59:40 -1018.276853 29.663511 BFGS: 105 19:59:40 -1022.877937 28.425450 BFGS: 106 19:59:42 -1027.326444 27.582635 BFGS: 107 19:59:43 -1031.664282 26.486452 BFGS: 108 19:59:44 -1035.972553 25.535201 BFGS: 109 19:59:44 -1040.258426 24.604364 BFGS: 110 19:59:45 -1044.521645 23.610104 BFGS: 111 19:59:45 -1048.745431 22.949992 BFGS: 112 19:59:47 -1052.922937 24.012839 BFGS: 113 19:59:47 -1057.078028 24.912973 BFGS: 114 19:59:48 -1061.368923 25.804967 BFGS: 115 19:59:49 -1066.174390 22.375154 BFGS: 116 19:59:49 -1070.607753 22.409881 BFGS: 117 19:59:50 -1075.236175 24.515995 BFGS: 118 19:59:51 -1079.934040 27.797304 BFGS: 119 19:59:52 -1084.593300 31.319004 BFGS: 120 19:59:53 -1088.869582 33.558532 BFGS: 121 19:59:53 -1092.677006 32.612591 BFGS: 122 19:59:54 -1096.252273 30.577069 BFGS: 123 19:59:55 -1099.757389 30.987475 BFGS: 124 19:59:56 -1103.299668 31.553375 BFGS: 125 19:59:58 -1106.926248 32.177963 BFGS: 126 19:59:58 -1110.604974 34.457907 BFGS: 127 19:59:59 -1114.345650 36.644228 BFGS: 128 20:00:00 -1118.045531 38.894452 BFGS: 129 20:00:01 -1121.770674 42.072532 BFGS: 130 20:00:02 -1125.218283 43.844940 BFGS: 131 20:00:03 -1128.505511 45.801798 BFGS: 132 20:00:03 -1131.564264 46.168680 BFGS: 133 20:00:05 -1134.633324 46.466005 BFGS: 134 20:00:06 -1137.698329 46.564747 BFGS: 135 20:00:07 -1140.753171 46.344693 BFGS: 136 20:00:07 -1143.803550 45.809231 BFGS: 137 20:00:09 -1146.865054 44.952546 BFGS: 138 20:00:10 -1149.960598 43.792347 BFGS: 139 20:00:11 -1153.182211 42.244732 BFGS: 140 20:00:12 -1156.441609 40.683272 BFGS: 141 20:00:13 -1159.674192 40.448076 BFGS: 142 20:00:14 -1162.522601 40.234041 BFGS: 143 20:00:15 -1165.168625 44.732738 BFGS: 144 20:00:16 -1167.665162 43.520543 BFGS: 145 20:00:17 -1170.154349 45.348891 BFGS: 146 20:00:17 -1172.891421 43.123565 BFGS: 147 20:00:19 -1175.367240 43.246664 BFGS: 148 20:00:20 -1177.725988 42.006024 BFGS: 149 20:00:21 -1180.045968 41.347058 BFGS: 150 20:00:22 -1182.323419 40.546251 BFGS: 151 20:00:23 -1184.564690 39.766864 BFGS: 152 20:00:24 -1186.804017 38.982126 BFGS: 153 20:00:24 -1189.016783 38.609700 BFGS: 154 20:00:25 -1191.225450 38.955385 BFGS: 155 20:00:26 -1193.436851 39.320606 BFGS: 156 20:00:27 -1195.637617 39.729704 BFGS: 157 20:00:27 -1197.817172 40.125232 BFGS: 158 20:00:28 -1199.967155 40.485727 BFGS: 159 20:00:28 -1202.079768 40.806682 BFGS: 160 20:00:29 -1204.144573 41.070728 BFGS: 161 20:00:30 -1206.158317 41.248069 BFGS: 162 20:00:31 -1208.114559 41.342334 BFGS: 163 20:00:32 -1210.009271 41.357391 BFGS: 164 20:00:32 -1211.840188 41.275759 BFGS: 165 20:00:33 -1213.607618 41.135360 BFGS: 166 20:00:34 -1215.314448 40.895955 BFGS: 167 20:00:35 -1216.966788 40.952441 BFGS: 168 20:00:36 -1218.570794 41.805680 BFGS: 169 20:00:37 -1220.137557 42.606491 BFGS: 170 20:00:39 -1221.674245 43.335303 BFGS: 171 20:00:39 -1223.193303 43.974756 BFGS: 172 20:00:40 -1224.702983 44.530146 BFGS: 173 20:00:40 -1226.210524 44.960304 BFGS: 174 20:00:40 -1227.717774 45.257548 BFGS: 175 20:00:42 -1229.227136 45.376311 BFGS: 176 20:00:42 -1230.730692 45.344496 BFGS: 177 20:00:43 -1232.229138 45.135818 BFGS: 178 20:00:44 -1233.710185 44.856095 BFGS: 179 20:00:45 -1235.181481 44.476220 BFGS: 180 20:00:45 -1236.629367 44.157890 BFGS: 181 20:00:46 -1238.074161 43.772996 BFGS: 182 20:00:47 -1239.492630 43.525340 BFGS: 183 20:00:49 -1240.919956 43.222642 BFGS: 184 20:00:49 -1242.331784 43.028275 BFGS: 185 20:00:49 -1243.758974 42.826468 BFGS: 186 20:00:50 -1245.188413 42.674338 BFGS: 187 20:00:51 -1246.637064 42.534369 BFGS: 188 20:00:52 -1248.104233 42.416296 BFGS: 189 20:00:53 -1249.603234 42.300116 BFGS: 190 20:00:53 -1251.141593 42.199952 BFGS: 191 20:00:54 -1252.746089 42.085846 BFGS: 192 20:00:55 -1254.436982 42.920473 BFGS: 193 20:00:56 -1256.261312 43.770213 BFGS: 194 20:00:56 -1258.162249 44.570289 BFGS: 195 20:00:57 -1260.177101 45.238395 BFGS: 196 20:00:58 -1262.264747 45.860831 BFGS: 197 20:00:59 -1264.445166 46.423471 BFGS: 198 20:00:59 -1266.687428 46.963241 BFGS: 199 20:01:01 -1268.996650 47.520766 BFGS: 200 20:01:02 -1271.362512 48.062551 BFGS: 201 20:01:03 -1273.781526 48.649771 BFGS: 202 20:01:05 -1276.246119 49.242993 BFGS: 203 20:01:05 -1278.751372 49.895012 BFGS: 204 20:01:07 -1281.276549 50.562021 BFGS: 205 20:01:07 -1283.806702 51.312525 BFGS: 206 20:01:09 -1286.304136 52.151980 BFGS: 207 20:01:09 -1288.758832 53.156113 BFGS: 208 20:01:10 -1291.171290 54.297523 BFGS: 209 20:01:11 -1293.584469 55.553363 BFGS: 210 20:01:12 -1296.000204 56.726977 BFGS: 211 20:01:13 -1298.428322 57.983377 BFGS: 212 20:01:14 -1300.869448 58.939477 BFGS: 213 20:01:15 -1303.347337 60.147871 BFGS: 214 20:01:16 -1305.867966 60.598641 BFGS: 215 20:01:18 -1308.411828 61.768058 BFGS: 216 20:01:18 -1311.012274 61.681785 BFGS: 217 20:01:20 -1313.626795 62.417245 BFGS: 218 20:01:22 -1316.316645 62.222861 BFGS: 219 20:01:23 -1319.072797 62.241834 BFGS: 220 20:01:23 -1321.947844 61.687239 BFGS: 221 20:01:24 -1324.946899 61.037549 BFGS: 222 20:01:25 -1328.119974 59.973563 BFGS: 223 20:01:25 -1331.511177 58.676733 BFGS: 224 20:01:26 -1335.234539 56.666969 BFGS: 225 20:01:26 -1339.265015 53.706437 BFGS: 226 20:01:27 -1343.133263 51.718593 BFGS: 227 20:01:28 -1347.155050 48.656555 BFGS: 228 20:01:29 -1350.786332 45.822119 BFGS: 229 20:01:30 -1354.017387 42.980032 BFGS: 230 20:01:31 -1357.510803 37.765563 BFGS: 231 20:01:31 -1362.149397 35.719315 BFGS: 232 20:01:32 -1366.307931 36.302770 BFGS: 233 20:01:32 -1370.979268 34.832695 BFGS: 234 20:01:32 -1372.826528 34.867193 BFGS: 235 20:01:33 -1376.638798 33.676227 BFGS: 236 20:01:34 -1381.283207 33.340993 BFGS: 237 20:01:35 -1386.230282 32.574183 BFGS: 238 20:01:36 -1390.882920 31.383577 BFGS: 239 20:01:37 -1395.587670 30.666312 BFGS: 240 20:01:37 -1399.672109 30.256268 BFGS: 241 20:01:38 -1403.708998 28.717641 BFGS: 242 20:01:38 -1406.937390 29.895604 BFGS: 243 20:01:39 -1410.130931 28.221789 BFGS: 244 20:01:40 -1412.834258 29.321424 BFGS: 245 20:01:41 -1415.381409 28.331147 BFGS: 246 20:01:42 -1417.825510 28.071212 BFGS: 247 20:01:43 -1420.171189 26.886460 BFGS: 248 20:01:43 -1422.559689 26.008061 BFGS: 249 20:01:44 -1424.904441 24.229296 BFGS: 250 20:01:44 -1427.311681 23.596514 BFGS: 251 20:01:45 -1429.570651 24.570420 BFGS: 252 20:01:46 -1432.147946 25.915236 BFGS: 253 20:01:46 -1434.750511 27.710020 BFGS: 254 20:01:47 -1437.712197 28.704738 BFGS: 255 20:01:48 -1440.650574 24.638165 BFGS: 256 20:01:49 -1443.267433 20.755212 BFGS: 257 20:01:49 -1447.665505 20.495110 BFGS: 258 20:01:50 -1450.998111 22.180135 BFGS: 259 20:01:50 -1455.675475 23.195445 BFGS: 260 20:01:51 -1458.473234 23.455437 BFGS: 261 20:01:52 -1461.714917 22.219517 BFGS: 262 20:01:53 -1464.920457 21.857826 BFGS: 263 20:01:53 -1467.602494 20.842082 BFGS: 264 20:01:54 -1470.070438 19.316898 BFGS: 265 20:01:55 -1472.030911 19.601068 BFGS: 266 20:01:55 -1473.880662 19.765906 BFGS: 267 20:01:56 -1475.638885 19.498015 BFGS: 268 20:01:57 -1477.281435 19.481012 BFGS: 269 20:01:58 -1478.854974 18.888366 BFGS: 270 20:01:58 -1480.307459 18.718499 BFGS: 271 20:01:59 -1481.674481 20.367063 BFGS: 272 20:01:59 -1482.930596 21.789264 BFGS: 273 20:02:00 -1484.133259 23.171830 BFGS: 274 20:02:01 -1485.230160 24.378765 BFGS: 275 20:02:01 -1486.287197 25.394275 BFGS: 276 20:02:02 -1487.270213 26.328266 BFGS: 277 20:02:03 -1488.210878 26.765956 BFGS: 278 20:02:03 -1489.114619 27.221278 BFGS: 279 20:02:04 -1489.974146 26.782659 BFGS: 280 20:02:05 -1490.813302 26.536267 BFGS: 281 20:02:06 -1491.616499 24.861845 BFGS: 282 20:02:07 -1492.425719 23.388377 BFGS: 283 20:02:08 -1493.248227 19.908534 BFGS: 284 20:02:08 -1494.143585 16.781865 BFGS: 285 20:02:09 -1495.086164 17.197141 BFGS: 286 20:02:09 -1496.057936 17.487938 BFGS: 287 20:02:10 -1497.185453 18.050868 BFGS: 288 20:02:11 -1498.129535 18.015890 BFGS: 289 20:02:11 -1499.412981 17.331645 BFGS: 290 20:02:12 -1500.606834 19.442225 BFGS: 291 20:02:12 -1502.032652 25.260827 BFGS: 292 20:02:13 -1503.421250 28.411804 BFGS: 293 20:02:13 -1505.451255 32.022725 BFGS: 294 20:02:14 -1506.512096 30.498855 BFGS: 295 20:02:14 -1508.303108 25.947394 BFGS: 296 20:02:15 -1509.775690 22.004754 BFGS: 297 20:02:16 -1510.940956 21.042817 BFGS: 298 20:02:16 -1511.704581 17.160351 BFGS: 299 20:02:17 -1512.304503 20.241359 BFGS: 300 20:02:18 -1513.284592 20.581259 BFGS: 301 20:02:18 -1514.302843 20.704711 BFGS: 302 20:02:19 -1515.187558 20.532407 BFGS: 303 20:02:20 -1516.047975 19.620182 BFGS: 304 20:02:20 -1516.801128 18.542385 BFGS: 305 20:02:21 -1517.520705 17.638875 BFGS: 306 20:02:22 -1518.141303 18.125289 BFGS: 307 20:02:22 -1518.748956 17.782174 BFGS: 308 20:02:23 -1519.273391 18.031939 BFGS: 309 20:02:24 -1519.790059 17.462314 BFGS: 310 20:02:24 -1520.245570 17.398503 BFGS: 311 20:02:25 -1520.684821 17.087681 BFGS: 312 20:02:25 -1521.080037 17.110398 BFGS: 313 20:02:26 -1521.454539 17.016078 BFGS: 314 20:02:26 -1521.793555 16.853140 BFGS: 315 20:02:27 -1522.111395 16.586487 BFGS: 316 20:02:27 -1522.400878 16.271913 BFGS: 317 20:02:27 -1522.672476 15.880105 BFGS: 318 20:02:28 -1522.923285 15.461861 BFGS: 319 20:02:28 -1523.161855 14.991054 BFGS: 320 20:02:28 -1523.386948 14.527021 BFGS: 321 20:02:29 -1523.604980 14.034746 BFGS: 322 20:02:30 -1523.814265 13.573528 BFGS: 323 20:02:31 -1524.021465 13.469161 BFGS: 324 20:02:31 -1524.224306 13.470734 BFGS: 325 20:02:32 -1524.427184 13.431033 BFGS: 326 20:02:33 -1524.625743 13.320606 BFGS: 327 20:02:33 -1524.825227 13.153313 BFGS: 328 20:02:35 -1525.020521 12.911948 BFGS: 329 20:02:36 -1525.222595 12.611630 BFGS: 330 20:02:37 -1525.429524 12.167105 BFGS: 331 20:02:38 -1525.674718 11.604034 BFGS: 332 20:02:38 -1525.892523 11.543497 BFGS: 333 20:02:39 -1526.138180 11.835880 BFGS: 334 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20:29:56 -3262.871013 19.427381 BFGS: 1924 20:29:58 -3263.533029 18.059185 BFGS: 1925 20:30:00 -3264.214182 16.582590 BFGS: 1926 20:30:02 -3265.154149 15.846226 BFGS: 1927 20:30:03 -3265.903596 15.693136 BFGS: 1928 20:30:04 -3266.798457 15.188351 BFGS: 1929 20:30:06 -3267.288826 15.248405 BFGS: 1930 20:30:06 -3267.775917 14.579426 BFGS: 1931 20:30:08 -3268.112902 14.133921 BFGS: 1932 20:30:10 -3268.324051 13.924522 BFGS: 1933 20:30:11 -3268.424215 13.606426 BFGS: 1934 20:30:13 -3268.543427 13.420643 BFGS: 1935 20:30:14 -3268.697587 13.544783 BFGS: 1936 20:30:15 -3268.877532 13.163056 BFGS: 1937 20:30:15 -3269.071199 13.059541 BFGS: 1938 20:30:16 -3269.231758 12.760744 BFGS: 1939 20:30:17 -3269.354690 12.549560 BFGS: 1940 20:30:18 -3269.454059 12.696990 BFGS: 1941 20:30:21 -3269.553082 13.091037 BFGS: 1942 20:30:22 -3269.654223 14.282794 BFGS: 1943 20:30:24 -3269.762070 14.804385 BFGS: 1944 20:30:26 -3269.872319 15.370844 BFGS: 1945 20:30:28 -3269.993259 15.257439 BFGS: 1946 20:30:30 -3270.156430 15.140039 BFGS: 1947 20:30:30 -3270.352117 14.943474 BFGS: 1948 20:30:31 -3270.561999 14.733742 BFGS: 1949 20:30:33 -3270.807830 15.080793 BFGS: 1950 20:30:34 -3271.156962 15.722395 BFGS: 1951 20:30:35 -3271.742027 16.509950 BFGS: 1952 20:30:37 -3272.485921 17.003594 BFGS: 1953 20:30:39 -3273.299294 16.816282 BFGS: 1954 20:30:40 -3273.808541 16.947205 BFGS: 1955 20:30:42 -3274.324517 16.185532 BFGS: 1956 20:30:43 -3274.834206 15.420597 BFGS: 1957 20:30:45 -3275.092379 14.803434 BFGS: 1958 20:30:46 -3275.256440 14.376875 BFGS: 1959 20:30:47 -3275.409653 14.113667 BFGS: 1960 20:30:49 -3275.566305 13.759366 BFGS: 1961 20:30:51 -3275.627451 13.770291 BFGS: 1962 20:30:54 -3275.700633 13.713404 BFGS: 1963 20:30:56 -3275.745290 13.825181 BFGS: 1964 20:30:58 -3275.793373 13.730109 BFGS: 1965 20:30:59 -3275.821658 13.699696 BFGS: 1966 20:31:01 -3275.842659 13.459837 BFGS: 1967 20:31:03 -3275.854118 13.314116 BFGS: 1968 20:31:05 -3275.861569 13.134676 BFGS: 1969 20:31:05 -3275.865797 13.026469 BFGS: 1970 20:31:07 -3275.868857 12.931985 BFGS: 1971 20:31:09 -3275.870654 12.868985 BFGS: 1972 20:31:11 -3275.871948 12.835963 BFGS: 1973 20:31:12 -3275.872677 12.807797 BFGS: 1974 20:31:13 -3275.873272 12.809743 BFGS: 1975 20:31:14 -3275.873730 12.798700 BFGS: 1976 20:31:15 -3275.874278 12.821506 BFGS: 1977 20:31:16 -3275.874779 12.830377 BFGS: 1978 20:31:17 -3275.875359 12.866586 BFGS: 1979 20:31:17 -3275.876143 12.894810 BFGS: 1980 20:31:19 -3275.877682 12.950483 BFGS: 1981 20:31:20 -3275.880929 13.024995 BFGS: 1982 20:31:22 -3275.888086 13.144989 BFGS: 1983 20:31:23 -3275.903309 13.297988 BFGS: 1984 20:31:25 -3275.934526 13.468997 BFGS: 1985 20:31:26 -3275.995157 13.574783 BFGS: 1986 20:31:27 -3276.106041 13.485726 BFGS: 1987 20:31:28 -3276.292725 13.046934 BFGS: 1988 20:31:30 -3276.572750 12.181459 BFGS: 1989 20:31:31 -3276.916571 11.161159 BFGS: 1990 20:31:32 -3277.213829 10.499637 BFGS: 1991 20:31:34 -3277.385578 10.525370 BFGS: 1992 20:31:35 -3277.453853 10.947752 BFGS: 1993 20:31:36 -3277.476422 11.329946 BFGS: 1994 20:31:38 -3277.484262 11.535439 BFGS: 1995 20:31:39 -3277.486887 11.605628 BFGS: 1996 20:31:40 -3277.487888 11.616026 BFGS: 1997 20:31:41 -3277.488490 11.618460 BFGS: 1998 20:31:41 -3277.488933 11.621623 BFGS: 1999 20:31:43 -3277.489252 11.630471 BFGS: 2000 20:31:43 -3277.489478 11.640934 BFGS: 2001 20:31:45 -3277.489618 11.649640 BFGS: 2002 20:31:46 -3277.489709 11.654208 BFGS: 2003 20:31:47 -3277.489764 11.654558 BFGS: 2004 20:31:49 -3277.489799 11.651842 BFGS: 2005 20:31:51 -3277.489817 11.648365 BFGS: 2006 20:31:51 -3277.489827 11.644905 BFGS: 2007 20:31:52 -3277.489831 11.642955 BFGS: 2008 20:31:54 -3277.489833 11.641278 BFGS: 2009 20:31:55 -3277.489834 11.641014 BFGS: 2010 20:31:56 -3277.489835 11.641399 BFGS: 2011 20:31:57 -3277.489835 11.641374 BFGS: 2012 20:31:58 -3277.489836 11.642050 BFGS: 2013 20:31:59 -3277.489837 11.642482 BFGS: 2014 20:32:01 -3277.489840 11.643634 BFGS: 2015 20:32:03 -3277.489848 11.645179 BFGS: 2016 20:32:04 -3277.489869 11.648070 BFGS: 2017 20:32:06 -3277.489923 11.652679 BFGS: 2018 20:32:07 -3277.490065 11.660688 BFGS: 2019 20:32:08 -3277.490435 11.673936 BFGS: 2020 20:32:08 -3277.491402 11.696298 BFGS: 2021 20:32:09 -3277.493933 11.733106 BFGS: 2022 20:32:10 -3277.500553 11.793396 BFGS: 2023 20:32:11 -3277.517860 11.889301 BFGS: 2024 20:32:12 -3277.563020 12.036582 BFGS: 2025 20:32:14 -3277.680312 12.249434 BFGS: 2026 20:32:15 -3277.978354 12.501814 BFGS: 2027 20:32:16 -3278.696657 13.442876 BFGS: 2028 20:32:17 -3279.710054 14.014384 BFGS: 2029 20:32:19 -3281.031885 13.834491 BFGS: 2030 20:32:21 -3282.550577 13.172213 BFGS: 2031 20:32:23 -3284.076577 13.056004 BFGS: 2032 20:32:24 -3285.381857 12.133254 BFGS: 2033 20:32:26 -3286.288101 10.716003 BFGS: 2034 20:32:28 -3286.826455 9.299668 BFGS: 2035 20:32:29 -3287.092720 9.364132 BFGS: 2036 20:32:30 -3287.198782 9.467615 BFGS: 2037 20:32:31 -3287.224614 9.621377 BFGS: 2038 20:32:33 -3287.236268 9.625967 BFGS: 2039 20:32:34 -3287.243542 9.908396 BFGS: 2040 20:32:36 -3287.248833 9.832485 BFGS: 2041 20:32:37 -3287.252119 9.816672 BFGS: 2042 20:32:38 -3287.254497 9.836245 BFGS: 2043 20:32:39 -3287.255514 9.851329 BFGS: 2044 20:32:40 -3287.256225 9.870896 BFGS: 2045 20:32:42 -3287.256460 9.875532 BFGS: 2046 20:32:43 -3287.256600 9.882612 BFGS: 2047 20:32:44 -3287.256649 9.877478 BFGS: 2048 20:32:46 -3287.256681 9.872236 BFGS: 2049 20:32:46 -3287.256687 9.872004 BFGS: 2050 20:32:48 -3287.256692 9.874923 BFGS: 2051 20:32:50 -3287.256693 9.875692 BFGS: 2052 20:32:52 -3287.256694 9.877865 BFGS: 2053 20:32:53 -3287.256695 9.878030 BFGS: 2054 20:32:55 -3287.256695 9.878207 BFGS: 2055 20:32:56 -3287.256695 9.878261 BFGS: 2056 20:32:57 -3287.256695 9.878318 BFGS: 2057 20:32:58 -3287.256695 9.878330 BFGS: 2058 20:32:59 -3287.256695 9.878339 BFGS: 2059 20:33:01 -3287.256695 9.878341 BFGS: 2060 20:33:02 -3287.256695 9.878321 BFGS: 2061 20:33:02 -3287.256695 9.878279 BFGS: 2062 20:33:03 -3287.256695 9.878185 BFGS: 2063 20:33:04 -3287.256695 9.878020 BFGS: 2064 20:33:05 -3287.256697 9.877732 BFGS: 2065 20:33:06 -3287.256700 9.877263 BFGS: 2066 20:33:08 -3287.256708 9.876512 BFGS: 2067 20:33:09 -3287.256730 9.875349 BFGS: 2068 20:33:10 -3287.256787 9.873586 BFGS: 2069 20:33:11 -3287.256935 9.870993 BFGS: 2070 20:33:12 -3287.257321 9.867302 BFGS: 2071 20:33:13 -3287.258348 9.858653 BFGS: 2072 20:33:15 -3287.261008 9.863280 BFGS: 2073 20:33:16 -3287.267199 9.860714 BFGS: 2074 20:33:18 -3287.286002 9.865406 BFGS: 2075 20:33:20 -3287.332198 9.880022 BFGS: 2076 20:33:22 -3287.453632 9.930758 BFGS: 2077 20:33:23 -3287.752182 10.046310 BFGS: 2078 20:33:25 -3288.445797 10.266779 BFGS: 2079 20:33:27 -3289.584241 10.192146 BFGS: 2080 20:33:29 -3290.954878 9.826665 BFGS: 2081 20:33:30 -3292.602186 9.130924 BFGS: 2082 20:33:32 -3294.149066 9.653856 BFGS: 2083 20:33:34 -3296.180241 8.002665 BFGS: 2084 20:33:36 -3297.609575 9.650957 BFGS: 2085 20:33:39 -3299.346365 9.316294 BFGS: 2086 20:33:40 -3300.964781 9.701317 BFGS: 2087 20:33:43 -3302.622495 9.526300 BFGS: 2088 20:33:44 -3304.235510 9.679468 BFGS: 2089 20:33:47 -3305.777157 8.993266 BFGS: 2090 20:33:49 -3307.367038 10.268385 BFGS: 2091 20:33:51 -3308.707580 9.717324 BFGS: 2092 20:33:52 -3309.895222 9.476380 BFGS: 2093 20:33:53 -3310.978967 9.808415 BFGS: 2094 20:33:55 -3312.024429 10.346266 BFGS: 2095 20:33:57 -3313.005717 10.985866 BFGS: 2096 20:33:59 -3314.024767 11.317450 BFGS: 2097 20:34:00 -3314.975594 11.618555 BFGS: 2098 20:34:01 -3315.947795 11.461894 BFGS: 2099 20:34:04 -3316.797236 10.588909 BFGS: 2100 20:34:06 -3317.551833 8.551772 BFGS: 2101 20:34:07 -3317.921220 6.498230 BFGS: 2102 20:34:09 -3318.140072 6.713196 BFGS: 2103 20:34:10 -3318.327520 6.655850 BFGS: 2104 20:34:11 -3318.504165 5.983655 BFGS: 2105 20:34:12 -3318.624232 6.138163 BFGS: 2106 20:34:14 -3318.672469 5.928862 BFGS: 2107 20:34:15 -3318.701313 5.661296 BFGS: 2108 20:34:16 -3318.713697 5.560545 BFGS: 2109 20:34:18 -3318.721436 5.466708 BFGS: 2110 20:34:19 -3318.726687 5.524649 BFGS: 2111 20:34:20 -3318.731606 5.636896 BFGS: 2112 20:34:22 -3318.734362 5.706156 BFGS: 2113 20:34:23 -3318.736250 5.709917 BFGS: 2114 20:34:24 -3318.737773 5.687943 BFGS: 2115 20:34:25 -3318.738750 5.643611 BFGS: 2116 20:34:26 -3318.739597 5.607800 BFGS: 2117 20:34:28 -3318.740248 5.568969 BFGS: 2118 20:34:28 -3318.740708 5.558339 BFGS: 2119 20:34:30 -3318.740956 5.543687 BFGS: 2120 20:34:31 -3318.741087 5.544668 BFGS: 2121 20:34:33 -3318.741167 5.539073 BFGS: 2122 20:34:34 -3318.741219 5.532881 BFGS: 2123 20:34:35 -3318.741261 5.522497 BFGS: 2124 20:34:36 -3318.741288 5.514546 BFGS: 2125 20:34:37 -3318.741306 5.509048 BFGS: 2126 20:34:38 -3318.741316 5.507675 BFGS: 2127 20:34:40 -3318.741322 5.508069 BFGS: 2128 20:34:41 -3318.741325 5.509531 BFGS: 2129 20:34:43 -3318.741327 5.511041 BFGS: 2130 20:34:44 -3318.741328 5.512113 BFGS: 2131 20:34:44 -3318.741329 5.512715 BFGS: 2132 20:34:46 -3318.741329 5.512864 BFGS: 2133 20:34:47 -3318.741329 5.512708 BFGS: 2134 20:34:48 -3318.741329 5.512604 BFGS: 2135 20:34:50 -3318.741329 5.512377 BFGS: 2136 20:34:51 -3318.741329 5.512389 BFGS: 2137 20:34:52 -3318.741329 5.512377 BFGS: 2138 20:34:53 -3318.741329 5.512406 BFGS: 2139 20:34:55 -3318.741329 5.512445 BFGS: 2140 20:34:57 -3318.741329 5.512512 BFGS: 2141 20:34:58 -3318.741330 5.512586 BFGS: 2142 20:35:00 -3318.741330 5.512664 BFGS: 2143 20:35:02 -3318.741331 5.512696 BFGS: 2144 20:35:04 -3318.741334 5.512621 BFGS: 2145 20:35:05 -3318.741341 5.512303 BFGS: 2146 20:35:07 -3318.741357 5.511525 BFGS: 2147 20:35:08 -3318.741398 5.509889 BFGS: 2148 20:35:09 -3318.741500 5.506705 BFGS: 2149 20:35:10 -3318.741759 5.500725 BFGS: 2150 20:35:11 -3318.742424 5.490618 BFGS: 2151 20:35:12 -3318.744027 5.475057 BFGS: 2152 20:35:12 -3318.748657 5.437250 BFGS: 2153 20:35:13 -3318.760179 5.368552 BFGS: 2154 20:35:15 -3318.790398 5.226099 BFGS: 2155 20:35:16 -3318.866811 4.937158 BFGS: 2156 20:35:17 -3319.052507 5.275195 BFGS: 2157 20:35:18 -3319.318625 5.870396 BFGS: 2158 20:35:20 -3319.611717 5.991843 BFGS: 2159 20:35:20 -3319.922433 5.694996 BFGS: 2160 20:35:22 -3320.224093 5.039073 BFGS: 2161 20:35:24 -3320.496703 4.047347 BFGS: 2162 20:35:25 -3320.712536 2.744821 BFGS: 2163 20:35:26 -3320.847172 1.097296 BFGS: 2164 20:35:27 -3320.873663 0.370291 BFGS: 2165 20:35:28 -3320.874580 0.450686 BFGS: 2166 20:35:29 -3320.874833 0.509934 BFGS: 2167 20:35:30 -3320.874847 0.506855 BFGS: 2168 20:35:32 -3320.874853 0.500791 BFGS: 2169 20:35:33 -3320.874854 0.498274 BFGS: 2170 20:35:34 -3320.874857 0.493510 BFGS: 2171 20:35:35 -3320.874858 0.491525 BFGS: 2172 20:35:37 -3320.874866 0.485235 BFGS: 2173 20:35:38 -3320.874880 0.477357 BFGS: 2174 20:35:39 -3320.874921 0.463644 BFGS: 2175 20:35:40 -3320.875022 0.442991 BFGS: 2176 20:35:41 -3320.875286 0.412081 BFGS: 2177 20:35:42 -3320.875960 0.474116 BFGS: 2178 20:35:43 -3320.877651 0.701808 BFGS: 2179 20:35:44 -3320.881620 0.998659 BFGS: 2180 20:35:45 -3320.889674 1.269651 BFGS: 2181 20:35:46 -3320.900872 1.184345 BFGS: 2182 20:35:47 -3320.909123 0.650340 BFGS: 2183 20:35:48 -3320.911598 0.144740 BFGS: 2184 20:35:50 -3320.911855 0.012232 BFGS: 2185 20:35:51 -3320.911866 0.009094 BFGS: 2186 20:35:52 -3320.911867 0.002489 BFGS: 2187 20:35:54 -3320.911867 0.000579 BFGS: 2188 20:35:55 -3320.911867 0.000157 BFGS: 2189 20:35:57 -3320.911867 0.000074 BFGS: 2190 20:35:58 -3320.911867 0.000023 BFGS: 2191 20:36:00 -3320.911867 0.000006 BFGS: 2192 20:36:01 -3320.911867 0.000002 BFGS: 2193 20:36:03 -3320.911867 0.000001 BFGS: 2194 20:36:03 -3320.911867 0.000000 BFGS: 2195 20:36:04 -3320.911867 0.000000 BFGS: 2196 20:36:06 -3320.911867 0.000000 BFGS: 2197 20:36:07 -3320.911867 0.000000 BFGS: 2198 20:36:08 -3320.911867 0.000000 BFGS: 2199 20:36:10 -3320.911867 0.000000 Minimization converged after 2199 steps. Maximum force component: 1.050837495578799e-08 eV/Angstrom Maximum stress component: 5.178294251088335e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.26609721 0.96957609 0.02386324] [0.73390279 0.46957609 0.47613676] [0.73390279 0.03042391 0.97613676] [0.26609721 0.53042391 0.52386324] [0.37189131 0.2294831 0.34349356] [0.62810869 0.7294831 0.15650644] [0.62810869 0.7705169 0.65650644] [0.37189131 0.2705169 0.84349356] [0.07665352 0.12816217 0.06992404] [0.92334648 0.62816217 0.43007596] [0.92334648 0.87183783 0.93007596] [0.07665352 0.37183783 0.56992404] [0.53866772 0.19428447 0.52334633] [0.46133228 0.69428447 0.97665367] [0.46133228 0.80571553 0.47665367] [0.53866772 0.30571553 0.02334633] [0.08324346 0.19085031 0.36383744] [0.91675654 0.69085031 0.13616256] [0.91675654 0.80914969 0.63616256] [0.08324346 0.30914969 0.86383744] [0.84855602 0.27281841 0.71297235] [0.15144398 0.77281841 0.78702765] [0.15144398 0.72718159 0.28702765] [0.84855602 0.22718159 0.21297235] [0.1872642 0.20308739 0.17685979] [0.8127358 0.70308739 0.32314021] [0.8127358 0.79691261 0.82314021] [0.1872642 0.29691261 0.67685979] [0.10259408 0.25477311 0.26131898] [0.89740592 0.75477311 0.23868102] [0.89740592 0.74522689 0.73868102] [0.10259408 0.24522689 0.76131898] [0.01384318 0.83864005 0.81091148] [0.98615682 0.33864005 0.68908852] [0.98615682 0.16135995 0.18908852] [0.01384318 0.66135995 0.31091148] [0.87906813 0.11200936 0.71639526] [0.12093187 0.61200936 0.78360474] [0.12093187 0.88799064 0.28360474] [0.87906813 0.38799064 0.21639526] [0.32043836 0.35241931 0.16223618] [0.67956164 0.85241931 0.33776382] [0.67956164 0.64758069 0.83776382] [0.32043836 0.14758069 0.66223618] [0.34718734 0.07884865 0.35017036] [0.65281266 0.57884865 0.14982964] [0.65281266 0.92115135 0.64982964] [0.34718734 0.42115135 0.85017036] [0.8382036 0.05991021 0.34350963] [0.1617964 0.55991021 0.15649037] [0.1617964 0.94008979 0.65649037] [0.8382036 0.44008979 0.84350963] [0.80411598 0.24705961 0.9435882 ] [0.19588402 0.74705961 0.5564118 ] [0.19588402 0.75294039 0.0564118 ] [0.80411598 0.25294039 0.4435882 ] [0.40388877 0.32549702 0.54326643] [0.59611123 0.82549702 0.95673357] [0.59611123 0.67450298 0.45673357] [0.40388877 0.17450298 0.04326643]] cellpar = Cell([[2.67323443454721, 7.217884262831004e-18, 0.08162068134491685], [-1.0632385868200352e-17, 6.541284853808238, -2.3285743757645144e-16], [-2.239782475650107, -9.233937372220301e-17, 3.2639573367406127]]) forces = [[-1.01316224e-09 3.40021959e-09 -3.23871556e-09] [ 1.01316224e-09 3.40021959e-09 3.23871556e-09] [ 1.01316224e-09 -3.40021959e-09 3.23871556e-09] [-1.01316224e-09 -3.40021959e-09 -3.23871556e-09] [-1.35011134e-10 1.98695196e-09 -1.53578879e-09] [ 1.35011134e-10 1.98695196e-09 1.53578879e-09] [ 1.35011134e-10 -1.98695196e-09 1.53578879e-09] [-1.35011134e-10 -1.98695196e-09 -1.53578879e-09] [ 1.44022926e-10 -1.24108638e-09 5.31136809e-09] [-1.44022926e-10 -1.24108638e-09 -5.31136809e-09] [-1.44022926e-10 1.24108638e-09 -5.31136809e-09] [ 1.44022926e-10 1.24108638e-09 5.31136809e-09] [-2.10526065e-10 1.45029015e-09 -7.15457656e-10] [ 2.10526065e-10 1.45029015e-09 7.15457656e-10] [ 2.10526065e-10 -1.45029015e-09 7.15457656e-10] [-2.10526065e-10 -1.45029015e-09 -7.15457656e-10] [-2.33595903e-10 1.25943450e-09 7.26290837e-11] [ 2.33595903e-10 1.25943450e-09 -7.26290837e-11] [ 2.33595903e-10 -1.25943450e-09 -7.26290837e-11] [-2.33595903e-10 -1.25943450e-09 7.26290837e-11] [-2.33080634e-09 8.91991046e-10 1.32706623e-09] [ 2.33080634e-09 8.91991046e-10 -1.32706623e-09] [ 2.33080634e-09 -8.91991046e-10 -1.32706623e-09] [-2.33080634e-09 -8.91991046e-10 1.32706623e-09] [-4.33704803e-09 -2.17088672e-09 -1.73924077e-09] [ 4.33704803e-09 -2.17088672e-09 1.73924077e-09] [ 4.33704803e-09 2.17088672e-09 1.73924077e-09] [-4.33704803e-09 2.17088672e-09 -1.73924077e-09] [ 5.40404002e-10 -1.30997889e-09 9.99796859e-10] [-5.40404002e-10 -1.30997889e-09 -9.99796859e-10] [-5.40404002e-10 1.30997889e-09 -9.99796859e-10] [ 5.40404002e-10 1.30997889e-09 9.99796859e-10] [-6.42066485e-09 -4.92276669e-10 5.73393349e-10] [ 6.42066485e-09 -4.92276669e-10 -5.73393349e-10] [ 6.42066485e-09 4.92276669e-10 -5.73393349e-10] [-6.42066485e-09 4.92276669e-10 5.73393349e-10] [-2.81719437e-09 -1.50476346e-09 -1.05083750e-08] [ 2.81719437e-09 -1.50476346e-09 1.05083750e-08] [ 2.81719437e-09 1.50476346e-09 1.05083750e-08] [-2.81719437e-09 1.50476346e-09 -1.05083750e-08] [-1.30913740e-09 -1.36770565e-10 2.26645628e-09] [ 1.30913740e-09 -1.36770565e-10 -2.26645628e-09] [ 1.30913740e-09 1.36770565e-10 -2.26645628e-09] [-1.30913740e-09 1.36770565e-10 2.26645628e-09] [ 2.42241427e-09 -1.36648860e-09 7.09234381e-09] [-2.42241427e-09 -1.36648860e-09 -7.09234381e-09] [-2.42241427e-09 1.36648860e-09 -7.09234381e-09] [ 2.42241427e-09 1.36648860e-09 7.09234381e-09] [-3.68043595e-09 -2.39155865e-09 -1.32336593e-09] [ 3.68043595e-09 -2.39155865e-09 1.32336593e-09] [ 3.68043595e-09 2.39155865e-09 1.32336593e-09] [-3.68043595e-09 2.39155865e-09 -1.32336593e-09] [-1.80483252e-09 2.21579118e-09 -6.04643380e-09] [ 1.80483252e-09 2.21579118e-09 6.04643380e-09] [ 1.80483252e-09 -2.21579118e-09 6.04643380e-09] [-1.80483252e-09 -2.21579118e-09 -6.04643380e-09] [ 4.54227545e-09 -1.35555160e-09 3.66514634e-09] [-4.54227545e-09 -1.35555160e-09 -3.66514634e-09] [-4.54227545e-09 1.35555160e-09 -3.66514634e-09] [ 4.54227545e-09 1.35555160e-09 3.66514634e-09]] stress = [ 2.44533614e-10 1.01107660e-11 5.17829425e-10 -4.83266590e-28 -1.15587573e-10 3.82450518e-28] energy per atom = -55.34853111701877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0