element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD3_oP80_56_e_5e_e_3e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3623', '1.4579683', '1.1907149', '0.98964561', '0.24857824', '0.84503725', '0.6905475', '0.066103174', '0.66363505', '0.36714223', '0.033461132', '0.86758769', '0.79860759', '0.061553444', '0.49151047', '0.16251162', '0.061315668', '0.94847417', '0.018448938', '0.23456141', '0.62206265', '0.7542386', '0.0088392377', '0.58400779', '0.017093971', '0.1923506', '0.97181226', '0.031016942', '0.18197774', '0.72007689', '0.92976349', '0.35988107', '0.83177077'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.98964561 0.24857824 0.84503725] [0.6905475 0.06610317 0.66363505] [0.36714223 0.03346113 0.86758769] [0.79860759 0.06155344 0.49151047] [0.16251162 0.06131567 0.94847417] [0.01844894 0.23456141 0.62206265] [0.7542386 0.00883924 0.58400779] [0.01709397 0.1923506 0.97181226] [0.03101694 0.18197774 0.72007689] [0.92976349 0.35988107 0.83177077]] spacegroup = 56 cell = [[7.3623, 0, 0], [0, 10.734, 0], [0, 0, 8.7664]] ========================================= Step Time Energy fmax BFGS: 0 16:32:26 -348.313661 87.327893 BFGS: 1 16:32:27 -402.145639 39.643327 BFGS: 2 16:32:27 -417.510675 26.575664 BFGS: 3 16:32:28 -407.070668 38.212560 BFGS: 4 16:32:28 -422.698805 23.160683 BFGS: 5 16:32:29 -430.996675 16.474647 BFGS: 6 16:32:30 -426.541519 17.357062 BFGS: 7 16:32:30 -435.078916 15.154606 BFGS: 8 16:32:30 -443.846001 14.303288 BFGS: 9 16:32:31 -451.425756 18.777620 BFGS: 10 16:32:32 -459.782883 13.742972 BFGS: 11 16:32:32 -457.866445 27.423227 BFGS: 12 16:32:33 -439.482892 86.821121 BFGS: 13 16:32:33 -440.170164 79.811318 BFGS: 14 16:32:34 -459.029807 13.168157 BFGS: 15 16:32:35 -463.945449 18.245197 BFGS: 16 16:32:36 -465.373790 15.581530 BFGS: 17 16:32:37 -467.055145 4.296963 BFGS: 18 16:32:37 -468.008120 4.373461 BFGS: 19 16:32:38 -468.634322 3.388752 BFGS: 20 16:32:39 -469.103133 2.188023 BFGS: 21 16:32:40 -469.490608 1.910892 BFGS: 22 16:32:40 -469.860801 2.878154 BFGS: 23 16:32:41 -470.246149 3.750711 BFGS: 24 16:32:42 -470.648913 4.744259 BFGS: 25 16:32:43 -471.023035 6.332772 BFGS: 26 16:32:43 -472.180398 4.031592 BFGS: 27 16:32:44 -472.983490 4.074452 BFGS: 28 16:32:44 -473.940206 3.851992 BFGS: 29 16:32:45 -475.004544 3.786115 BFGS: 30 16:32:46 -476.176880 3.697411 BFGS: 31 16:32:47 -477.486354 3.671300 BFGS: 32 16:32:48 -479.000572 3.625420 BFGS: 33 16:32:49 -480.820608 3.597625 BFGS: 34 16:32:49 -483.094799 3.887943 BFGS: 35 16:32:50 -486.044943 4.617746 BFGS: 36 16:32:50 -490.061326 5.714775 BFGS: 37 16:32:51 -495.078196 7.304114 BFGS: 38 16:32:51 -501.254622 9.598610 BFGS: 39 16:32:52 -508.908325 12.392924 BFGS: 40 16:32:53 -517.946666 13.986545 BFGS: 41 16:32:53 -526.055163 8.195748 BFGS: 42 16:32:54 -530.243393 9.063988 BFGS: 43 16:32:55 -533.964324 8.235016 BFGS: 44 16:32:55 -536.622093 8.044028 BFGS: 45 16:32:56 -542.941205 6.252959 BFGS: 46 16:32:56 -548.920338 7.838705 BFGS: 47 16:32:57 -554.734550 10.048012 BFGS: 48 16:32:58 -560.247887 12.583072 BFGS: 49 16:32:59 -566.830724 13.556863 BFGS: 50 16:32:59 -566.033223 37.304828 BFGS: 51 16:33:00 -576.019319 12.894434 BFGS: 52 16:33:01 -581.454986 13.732897 BFGS: 53 16:33:01 -586.817131 14.590546 BFGS: 54 16:33:02 -591.969735 15.602206 BFGS: 55 16:33:03 -596.811497 16.800382 BFGS: 56 16:33:03 -601.352352 18.141064 BFGS: 57 16:33:04 -605.671774 19.560237 BFGS: 58 16:33:04 -609.852482 21.016763 BFGS: 59 16:33:05 -613.967719 22.455274 BFGS: 60 16:33:05 -618.062307 23.826788 BFGS: 61 16:33:06 -622.150934 25.052779 BFGS: 62 16:33:06 -626.226016 26.018071 BFGS: 63 16:33:07 -630.261535 26.647580 BFGS: 64 16:33:08 -634.214930 26.804103 BFGS: 65 16:33:08 -638.077449 26.464685 BFGS: 66 16:33:09 -641.862704 25.545165 BFGS: 67 16:33:09 -645.619634 24.006280 BFGS: 68 16:33:10 -649.350466 22.834384 BFGS: 69 16:33:11 -653.048035 23.408502 BFGS: 70 16:33:11 -656.714105 23.852448 BFGS: 71 16:33:12 -660.417430 24.177956 BFGS: 72 16:33:12 -664.255519 24.414501 BFGS: 73 16:33:13 -668.211479 24.595114 BFGS: 74 16:33:13 -672.139690 25.008441 BFGS: 75 16:33:14 -675.901377 33.440486 BFGS: 76 16:33:14 -679.564514 41.604120 BFGS: 77 16:33:15 -683.326196 49.202692 BFGS: 78 16:33:15 -687.084139 57.349890 BFGS: 79 16:33:16 -690.766858 65.016166 BFGS: 80 16:33:16 -694.399012 70.835734 BFGS: 81 16:33:17 -698.080982 75.777356 BFGS: 82 16:33:17 -701.873951 78.734099 BFGS: 83 16:33:18 -705.855574 81.140577 BFGS: 84 16:33:18 -709.976527 82.257810 BFGS: 85 16:33:19 -714.162820 82.321571 BFGS: 86 16:33:19 -718.413324 81.360133 BFGS: 87 16:33:20 -722.683355 79.619542 BFGS: 88 16:33:20 -726.997958 77.277910 BFGS: 89 16:33:21 -731.226934 80.936112 BFGS: 90 16:33:21 -735.513428 88.275264 BFGS: 91 16:33:22 -739.593841 91.253792 BFGS: 92 16:33:23 -743.941239 95.731057 BFGS: 93 16:33:23 -748.499950 98.288144 BFGS: 94 16:33:23 -753.239446 100.619577 BFGS: 95 16:33:23 -758.007059 102.436267 BFGS: 96 16:33:24 -762.799624 103.926652 BFGS: 97 16:33:24 -767.623060 104.894715 BFGS: 98 16:33:25 -772.479973 105.363872 BFGS: 99 16:33:25 -777.407556 104.622887 BFGS: 100 16:33:26 -782.463804 103.270160 BFGS: 101 16:33:26 -787.620590 101.085592 BFGS: 102 16:33:27 -792.780373 98.601359 BFGS: 103 16:33:28 -797.900720 95.531553 BFGS: 104 16:33:29 -802.953933 92.760027 BFGS: 105 16:33:29 -807.986343 88.947177 BFGS: 106 16:33:30 -812.948485 86.408927 BFGS: 107 16:33:30 -817.897775 83.369757 BFGS: 108 16:33:31 -822.862197 80.398631 BFGS: 109 16:33:32 -828.143560 76.388418 BFGS: 110 16:33:32 -832.773367 73.787845 BFGS: 111 16:33:33 -837.704060 71.046434 BFGS: 112 16:33:33 -842.713912 69.507572 BFGS: 113 16:33:34 -847.934139 68.394984 BFGS: 114 16:33:34 -853.094703 67.857664 BFGS: 115 16:33:34 -858.210941 70.049680 BFGS: 116 16:33:35 -863.426377 71.918163 BFGS: 117 16:33:35 -868.813955 72.755979 BFGS: 118 16:33:35 -874.377903 75.758895 BFGS: 119 16:33:36 -880.508893 77.191353 BFGS: 120 16:33:36 -886.769505 79.478211 BFGS: 121 16:33:37 -893.218525 80.650206 BFGS: 122 16:33:37 -899.844892 81.487053 BFGS: 123 16:33:38 -906.695505 81.446470 BFGS: 124 16:33:38 -913.850612 81.358253 BFGS: 125 16:33:39 -921.311637 80.794092 BFGS: 126 16:33:39 -929.309160 81.191743 BFGS: 127 16:33:40 -938.297089 78.572022 BFGS: 128 16:33:40 -950.656488 77.058664 BFGS: 129 16:33:41 -961.477236 67.897478 BFGS: 130 16:33:41 -974.201182 63.605738 BFGS: 131 16:33:41 -986.823583 58.147175 BFGS: 132 16:33:42 -998.884660 51.110878 BFGS: 133 16:33:42 -1011.346500 44.200678 BFGS: 134 16:33:43 -1021.079070 37.537243 BFGS: 135 16:33:43 -1028.713658 29.961401 BFGS: 136 16:33:43 -1035.834303 26.315666 BFGS: 137 16:33:44 -1042.193401 21.520107 BFGS: 138 16:33:44 -1048.183580 20.243237 BFGS: 139 16:33:44 -1053.626130 20.082652 BFGS: 140 16:33:45 -1058.775816 19.522453 BFGS: 141 16:33:45 -1063.886967 18.817166 BFGS: 142 16:33:45 -1068.896009 18.048071 BFGS: 143 16:33:46 -1073.709791 17.308758 BFGS: 144 16:33:46 -1078.659695 17.975924 BFGS: 145 16:33:46 -1083.816977 19.154875 BFGS: 146 16:33:47 -1089.116897 19.726482 BFGS: 147 16:33:47 -1094.769249 21.227118 BFGS: 148 16:33:48 -1100.154254 21.757463 BFGS: 149 16:33:48 -1105.642852 23.596649 BFGS: 150 16:33:48 -1110.398854 24.294152 BFGS: 151 16:33:49 -1115.144081 25.981844 BFGS: 152 16:33:49 -1119.514606 27.173507 BFGS: 153 16:33:50 -1123.838248 28.387448 BFGS: 154 16:33:50 -1128.011934 29.550245 BFGS: 155 16:33:50 -1132.153434 30.695749 BFGS: 156 16:33:50 -1136.319534 32.280878 BFGS: 157 16:33:51 -1140.561876 34.324350 BFGS: 158 16:33:51 -1144.998281 36.223854 BFGS: 159 16:33:52 -1149.768452 38.011553 BFGS: 160 16:33:52 -1154.951292 39.560196 BFGS: 161 16:33:52 -1160.344303 40.717109 BFGS: 162 16:33:53 -1165.584169 41.039561 BFGS: 163 16:33:53 -1170.371998 40.666579 BFGS: 164 16:33:54 -1174.943831 39.810667 BFGS: 165 16:33:54 -1179.240342 40.407640 BFGS: 166 16:33:54 -1183.923967 39.374017 BFGS: 167 16:33:55 -1187.153865 39.216853 BFGS: 168 16:33:55 -1191.207571 39.198084 BFGS: 169 16:33:56 -1195.053271 41.170669 BFGS: 170 16:33:56 -1199.579397 44.358215 BFGS: 171 16:33:57 -1207.988289 44.423669 BFGS: 172 16:33:57 -1214.539906 33.446132 BFGS: 173 16:33:57 -1219.612687 45.035156 BFGS: 174 16:33:58 -1225.958084 35.211631 BFGS: 175 16:33:59 -1228.918066 30.010260 BFGS: 176 16:33:59 -1231.270570 28.110574 BFGS: 177 16:33:59 -1233.288616 26.517432 BFGS: 178 16:34:00 -1235.130184 25.299553 BFGS: 179 16:34:00 -1236.846173 24.880523 BFGS: 180 16:34:00 -1238.474723 24.440883 BFGS: 181 16:34:01 -1240.035422 24.088496 BFGS: 182 16:34:01 -1241.543460 23.691725 BFGS: 183 16:34:02 -1243.009700 23.330217 BFGS: 184 16:34:02 -1244.439584 22.945467 BFGS: 185 16:34:02 -1245.838544 22.579226 BFGS: 186 16:34:03 -1247.209437 22.198824 BFGS: 187 16:34:03 -1248.556979 21.830221 BFGS: 188 16:34:03 -1249.880881 21.450375 BFGS: 189 16:34:04 -1251.183920 21.083860 BFGS: 190 16:34:04 -1252.465895 20.704956 BFGS: 191 16:34:05 -1253.729724 20.342544 BFGS: 192 16:34:05 -1254.973611 19.964038 BFGS: 193 16:34:05 -1256.198568 19.610175 BFGS: 194 16:34:06 -1257.404260 19.241236 BFGS: 195 16:34:06 -1258.592713 18.895036 BFGS: 196 16:34:07 -1259.762128 18.534563 BFGS: 197 16:34:07 -1260.914634 18.200131 BFGS: 198 16:34:07 -1262.048663 17.849012 BFGS: 199 16:34:08 -1263.166234 17.524958 BFGS: 200 16:34:08 -1264.266114 17.185969 BFGS: 201 16:34:09 -1265.350412 16.881926 BFGS: 202 16:34:09 -1266.418076 16.549447 BFGS: 203 16:34:09 -1267.471347 16.265494 BFGS: 204 16:34:10 -1268.509416 15.936449 BFGS: 205 16:34:11 -1269.534929 15.671473 BFGS: 206 16:34:11 -1270.547221 15.339831 BFGS: 207 16:34:11 -1271.548188 15.112460 BFGS: 208 16:34:12 -1272.537204 14.760868 BFGS: 209 16:34:12 -1273.516714 14.576952 BFGS: 210 16:34:12 -1274.486426 14.207310 BFGS: 211 16:34:13 -1275.449192 14.045677 BFGS: 212 16:34:13 -1276.404439 13.694611 BFGS: 213 16:34:13 -1277.355348 13.513323 BFGS: 214 16:34:14 -1278.299956 13.202089 BFGS: 215 16:34:14 -1279.243501 12.996060 BFGS: 216 16:34:14 -1280.182996 12.717650 BFGS: 217 16:34:14 -1281.123647 12.498407 BFGS: 218 16:34:15 -1282.061025 12.467214 BFGS: 219 16:34:16 -1283.002732 12.576385 BFGS: 220 16:34:16 -1283.940983 12.862458 BFGS: 221 16:34:17 -1284.887353 12.942955 BFGS: 222 16:34:18 -1285.828675 13.245540 BFGS: 223 16:34:19 -1286.780944 13.297417 BFGS: 224 16:34:19 -1287.726724 13.590060 BFGS: 225 16:34:20 -1288.685252 13.616909 BFGS: 226 16:34:20 -1289.635414 13.866072 BFGS: 227 16:34:21 -1290.597391 13.866415 BFGS: 228 16:34:21 -1291.549277 14.039371 BFGS: 229 16:34:22 -1292.509055 13.990293 BFGS: 230 16:34:22 -1293.455273 14.061514 BFGS: 231 16:34:23 -1294.402904 13.923537 BFGS: 232 16:34:23 -1295.330263 13.866603 BFGS: 233 16:34:24 -1296.250498 13.591583 BFGS: 234 16:34:24 -1297.138743 13.380633 BFGS: 235 16:34:25 -1298.007862 12.929325 BFGS: 236 16:34:25 -1298.832910 12.540530 BFGS: 237 16:34:26 -1299.628119 11.876454 BFGS: 238 16:34:26 -1300.367160 11.332404 BFGS: 239 16:34:26 -1301.070195 10.461860 BFGS: 240 16:34:27 -1301.712152 9.978964 BFGS: 241 16:34:27 -1302.322897 9.984259 BFGS: 242 16:34:27 -1302.879477 9.903790 BFGS: 243 16:34:28 -1303.418348 9.935464 BFGS: 244 16:34:28 -1303.921761 9.862572 BFGS: 245 16:34:29 -1304.422916 9.901103 BFGS: 246 16:34:29 -1304.910426 9.854092 BFGS: 247 16:34:29 -1305.405721 9.884774 BFGS: 248 16:34:30 -1305.903178 9.865380 BFGS: 249 16:34:30 -1306.411973 9.888906 BFGS: 250 16:34:30 -1306.930252 9.890978 BFGS: 251 16:34:30 -1307.459109 9.911566 BFGS: 252 16:34:31 -1307.999405 9.931195 BFGS: 253 16:34:31 -1308.547882 9.951988 BFGS: 254 16:34:31 -1309.107071 9.989647 BFGS: 255 16:34:32 -1309.672256 10.013738 BFGS: 256 16:34:32 -1310.250706 10.071820 BFGS: 257 16:34:33 -1310.836189 10.104388 BFGS: 258 16:34:33 -1311.440998 10.178741 BFGS: 259 16:34:33 -1312.058450 10.227531 BFGS: 260 16:34:34 -1312.713103 10.342422 BFGS: 261 16:34:34 -1313.398875 10.410158 BFGS: 262 16:34:35 -1314.155691 11.293373 BFGS: 263 16:34:35 -1314.982373 12.329910 BFGS: 264 16:34:35 -1315.967070 13.506686 BFGS: 265 16:34:36 -1317.127180 14.892348 BFGS: 266 16:34:36 -1318.808922 16.693197 BFGS: 267 16:34:37 -1321.001073 19.253190 BFGS: 268 16:34:37 -1322.824950 20.100583 BFGS: 269 16:34:37 -1324.068324 20.014436 BFGS: 270 16:34:38 -1324.970833 19.608202 BFGS: 271 16:34:38 -1325.912691 19.063800 BFGS: 272 16:34:38 -1326.888718 18.444155 BFGS: 273 16:34:39 -1327.931387 17.743377 BFGS: 274 16:34:39 -1329.051269 16.954666 BFGS: 275 16:34:39 -1330.256151 16.237124 BFGS: 276 16:34:40 -1331.555386 15.936820 BFGS: 277 16:34:40 -1332.950102 15.544938 BFGS: 278 16:34:41 -1334.442821 14.995807 BFGS: 279 16:34:41 -1335.924028 14.375937 BFGS: 280 16:34:41 -1337.375347 13.644418 BFGS: 281 16:34:42 -1338.785511 12.860951 BFGS: 282 16:34:42 -1340.148766 13.059068 BFGS: 283 16:34:43 -1341.459041 13.501073 BFGS: 284 16:34:43 -1342.716091 13.858770 BFGS: 285 16:34:44 -1343.916827 14.148922 BFGS: 286 16:34:44 -1345.063122 14.388794 BFGS: 287 16:34:44 -1346.161939 14.589130 BFGS: 288 16:34:45 -1347.221119 14.756412 BFGS: 289 16:34:45 -1348.247882 14.907451 BFGS: 290 16:34:45 -1349.253283 15.040575 BFGS: 291 16:34:46 -1350.248820 15.159034 BFGS: 292 16:34:46 -1351.247864 15.262079 BFGS: 293 16:34:46 -1352.260844 16.206452 BFGS: 294 16:34:47 -1353.302547 17.801356 BFGS: 295 16:34:47 -1354.386637 19.178549 BFGS: 296 16:34:48 -1355.524522 20.259980 BFGS: 297 16:34:48 -1356.740867 20.946014 BFGS: 298 16:34:48 -1358.069310 21.121994 BFGS: 299 16:34:49 -1359.539830 20.696336 BFGS: 300 16:34:49 -1361.162414 19.615146 BFGS: 301 16:34:49 -1362.894617 17.900838 BFGS: 302 16:34:50 -1364.635310 15.748303 BFGS: 303 16:34:50 -1366.248036 13.950902 BFGS: 304 16:34:50 -1367.628325 13.532592 BFGS: 305 16:34:51 -1368.745066 13.020764 BFGS: 306 16:34:51 -1369.644478 12.469696 BFGS: 307 16:34:52 -1370.405687 11.954355 BFGS: 308 16:34:52 -1371.092656 11.475266 BFGS: 309 16:34:53 -1371.738080 11.237776 BFGS: 310 16:34:53 -1372.347306 11.344798 BFGS: 311 16:34:54 -1372.926647 11.232444 BFGS: 312 16:34:55 -1373.470002 10.881808 BFGS: 313 16:34:55 -1373.967262 10.361405 BFGS: 314 16:34:55 -1374.409642 10.139235 BFGS: 315 16:34:56 -1374.788552 10.160189 BFGS: 316 16:34:56 -1375.105953 10.056969 BFGS: 317 16:34:57 -1375.377687 10.110380 BFGS: 318 16:34:57 -1375.661564 10.171638 BFGS: 319 16:34:57 -1376.060112 10.352477 BFGS: 320 16:34:58 -1376.660039 8.797643 BFGS: 321 16:34:58 -1377.368250 6.623880 BFGS: 322 16:34:58 -1377.937928 6.127560 BFGS: 323 16:34:59 -1378.380035 6.391600 BFGS: 324 16:34:59 -1378.740817 6.277154 BFGS: 325 16:35:00 -1379.053004 6.354778 BFGS: 326 16:35:00 -1379.326607 6.735405 BFGS: 327 16:35:00 -1379.551814 7.057202 BFGS: 328 16:35:01 -1379.728906 8.082068 BFGS: 329 16:35:01 -1379.850219 8.474472 BFGS: 330 16:35:02 -1379.909520 9.543871 BFGS: 331 16:35:02 -1380.003455 9.316173 BFGS: 332 16:35:03 -1380.159522 9.659495 BFGS: 333 16:35:03 -1380.385150 8.968689 BFGS: 334 16:35:03 -1380.694293 8.309203 BFGS: 335 16:35:03 -1381.077312 7.634280 BFGS: 336 16:35:04 -1381.358194 7.329714 BFGS: 337 16:35:05 -1381.632196 7.009106 BFGS: 338 16:35:05 -1381.905958 6.499856 BFGS: 339 16:35:06 -1382.176645 5.731387 BFGS: 340 16:35:06 -1382.424918 4.588799 BFGS: 341 16:35:07 -1382.628650 3.191988 BFGS: 342 16:35:07 -1382.755324 3.730232 BFGS: 343 16:35:07 -1382.808906 4.141144 BFGS: 344 16:35:08 -1382.860843 4.640042 BFGS: 345 16:35:08 -1382.889767 4.961330 BFGS: 346 16:35:08 -1382.952484 5.015104 BFGS: 347 16:35:09 -1383.022745 4.977832 BFGS: 348 16:35:09 -1383.126957 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-2882.539760 16.728356 BFGS: 1830 16:46:12 -2883.689782 17.563753 BFGS: 1831 16:46:12 -2884.916012 18.030689 BFGS: 1832 16:46:13 -2886.163151 18.370999 BFGS: 1833 16:46:14 -2887.448624 18.662143 BFGS: 1834 16:46:15 -2888.767459 18.937282 BFGS: 1835 16:46:16 -2890.131915 20.009664 BFGS: 1836 16:46:16 -2891.557517 21.183691 BFGS: 1837 16:46:17 -2893.047027 22.221071 BFGS: 1838 16:46:18 -2894.631071 23.110200 BFGS: 1839 16:46:19 -2896.344137 23.849540 BFGS: 1840 16:46:20 -2898.213020 24.439508 BFGS: 1841 16:46:20 -2900.265796 24.890931 BFGS: 1842 16:46:21 -2902.507084 25.187449 BFGS: 1843 16:46:22 -2904.947123 25.321412 BFGS: 1844 16:46:22 -2907.595431 25.287501 BFGS: 1845 16:46:23 -2910.431957 26.311179 BFGS: 1846 16:46:24 -2913.472394 27.406465 BFGS: 1847 16:46:25 -2916.645684 28.146725 BFGS: 1848 16:46:26 -2919.925460 28.491470 BFGS: 1849 16:46:26 -2923.275021 28.477217 BFGS: 1850 16:46:27 -2926.666607 28.121480 BFGS: 1851 16:46:28 -2930.051473 27.544543 BFGS: 1852 16:46:28 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-2979.982874 34.358531 BFGS: 1876 16:46:46 -2981.226855 34.543677 BFGS: 1877 16:46:47 -2982.451358 34.716547 BFGS: 1878 16:46:48 -2983.647837 34.872739 BFGS: 1879 16:46:48 -2984.829381 35.021718 BFGS: 1880 16:46:49 -2985.985827 35.160524 BFGS: 1881 16:46:51 -2987.129301 35.286540 BFGS: 1882 16:46:52 -2988.251892 35.408119 BFGS: 1883 16:46:53 -2989.355450 35.514952 BFGS: 1884 16:46:54 -2990.438134 35.619235 BFGS: 1885 16:46:55 -2991.483060 35.721249 BFGS: 1886 16:46:55 -2992.460063 35.846969 BFGS: 1887 16:46:56 -2995.403126 33.641343 BFGS: 1888 16:46:57 -2996.744547 33.446763 BFGS: 1889 16:46:57 -2998.031457 33.215894 BFGS: 1890 16:46:58 -2999.305188 32.999068 BFGS: 1891 16:46:59 -3000.607303 32.737918 BFGS: 1892 16:46:59 -3001.905435 32.461522 BFGS: 1893 16:47:00 -3003.254163 32.141162 BFGS: 1894 16:47:01 -3004.606473 31.788828 BFGS: 1895 16:47:01 -3006.027284 31.384770 BFGS: 1896 16:47:02 -3007.458341 30.925500 BFGS: 1897 16:47:03 -3008.991039 30.392524 BFGS: 1898 16:47:03 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-3143.758004 19.374488 BFGS: 1945 16:47:39 -3146.210035 19.098504 BFGS: 1946 16:47:40 -3148.243803 18.799058 BFGS: 1947 16:47:41 -3150.152657 18.343642 BFGS: 1948 16:47:42 -3151.785231 17.912106 BFGS: 1949 16:47:42 -3153.189781 17.509962 BFGS: 1950 16:47:43 -3154.488081 16.632520 BFGS: 1951 16:47:44 -3155.697322 15.327615 BFGS: 1952 16:47:44 -3156.716938 13.488205 BFGS: 1953 16:47:44 -3157.263415 12.531092 BFGS: 1954 16:47:45 -3157.540090 12.502577 BFGS: 1955 16:47:46 -3157.913043 12.578440 BFGS: 1956 16:47:47 -3158.333712 12.675494 BFGS: 1957 16:47:48 -3158.753174 12.662978 BFGS: 1958 16:47:48 -3159.052570 12.924091 BFGS: 1959 16:47:49 -3159.255917 13.109754 BFGS: 1960 16:47:50 -3159.447739 13.583435 BFGS: 1961 16:47:51 -3159.630309 13.754321 BFGS: 1962 16:47:52 -3159.805374 13.811013 BFGS: 1963 16:47:52 -3159.963090 13.519131 BFGS: 1964 16:47:53 -3160.096536 12.919598 BFGS: 1965 16:47:54 -3160.175546 12.389625 BFGS: 1966 16:47:56 -3160.252847 11.784768 BFGS: 1967 16:47:56 -3160.318426 11.337489 BFGS: 1968 16:47:57 -3160.388481 11.074190 BFGS: 1969 16:47:58 -3160.445703 11.095430 BFGS: 1970 16:47:59 -3160.485047 11.390024 BFGS: 1971 16:48:00 -3160.515951 11.652303 BFGS: 1972 16:48:01 -3160.550485 11.947552 BFGS: 1973 16:48:02 -3160.591094 12.080197 BFGS: 1974 16:48:03 -3160.632759 12.084207 BFGS: 1975 16:48:04 -3160.670853 11.878237 BFGS: 1976 16:48:05 -3160.712469 11.597394 BFGS: 1977 16:48:06 -3160.775767 11.199462 BFGS: 1978 16:48:07 -3160.885019 10.751280 BFGS: 1979 16:48:07 -3161.055560 10.392388 BFGS: 1980 16:48:08 -3161.247586 10.506206 BFGS: 1981 16:48:09 -3161.379577 11.014663 BFGS: 1982 16:48:09 -3161.451086 11.533448 BFGS: 1983 16:48:10 -3161.513923 11.934945 BFGS: 1984 16:48:10 -3161.606965 12.312503 BFGS: 1985 16:48:11 -3161.789935 12.730896 BFGS: 1986 16:48:12 -3162.191170 13.213146 BFGS: 1987 16:48:12 -3163.106129 13.796272 BFGS: 1988 16:48:13 -3164.460611 14.088579 BFGS: 1989 16:48:14 -3166.168782 14.130579 BFGS: 1990 16:48:15 -3168.178530 13.972385 BFGS: 1991 16:48:15 -3170.567783 13.643554 BFGS: 1992 16:48:16 -3173.374160 14.236077 BFGS: 1993 16:48:17 -3176.778875 15.534290 BFGS: 1994 16:48:17 -3180.533031 17.067836 BFGS: 1995 16:48:18 -3184.177435 18.787214 BFGS: 1996 16:48:18 -3187.228646 20.469026 BFGS: 1997 16:48:19 -3189.661314 21.922013 BFGS: 1998 16:48:20 -3190.884335 21.579703 BFGS: 1999 16:48:21 -3191.697781 21.551067 BFGS: 2000 16:48:22 -3192.050683 21.149803 BFGS: 2001 16:48:22 -3192.527186 22.221422 BFGS: 2002 16:48:23 -3192.921718 23.596267 BFGS: 2003 16:48:24 -3193.480523 23.838170 BFGS: 2004 16:48:24 -3193.788535 24.689815 BFGS: 2005 16:48:25 -3193.921443 24.979183 BFGS: 2006 16:48:25 -3194.039723 25.487922 BFGS: 2007 16:48:26 -3194.173514 25.438147 BFGS: 2008 16:48:27 -3194.342768 25.555343 BFGS: 2009 16:48:27 -3194.553601 25.294180 BFGS: 2010 16:48:28 -3195.558884 23.232160 BFGS: 2011 16:48:29 -3197.499334 21.929542 BFGS: 2012 16:48:29 -3200.092249 19.143040 BFGS: 2013 16:48:30 -3201.553322 14.986066 BFGS: 2014 16:48:31 -3205.437847 15.549610 BFGS: 2015 16:48:32 -3208.062968 15.900078 BFGS: 2016 16:48:33 -3211.173048 16.190356 BFGS: 2017 16:48:33 -3213.042217 16.326156 BFGS: 2018 16:48:34 -3215.158085 16.572072 BFGS: 2019 16:48:35 -3216.429661 16.434556 BFGS: 2020 16:48:36 -3217.673145 16.244970 BFGS: 2021 16:48:36 -3218.604986 15.818531 BFGS: 2022 16:48:37 -3219.430911 15.260290 BFGS: 2023 16:48:37 -3220.071146 15.561979 BFGS: 2024 16:48:38 -3220.473967 15.854564 BFGS: 2025 16:48:39 -3220.629446 15.367987 BFGS: 2026 16:48:40 -3220.850415 14.720948 BFGS: 2027 16:48:41 -3221.108719 14.113878 BFGS: 2028 16:48:41 -3221.398747 13.419946 BFGS: 2029 16:48:42 -3221.688040 12.689915 BFGS: 2030 16:48:43 -3221.940463 11.991109 BFGS: 2031 16:48:43 -3222.150400 11.583813 BFGS: 2032 16:48:44 -3222.347829 11.279688 BFGS: 2033 16:48:45 -3222.574634 10.381978 BFGS: 2034 16:48:45 -3222.820057 9.988552 BFGS: 2035 16:48:46 -3222.988451 9.879261 BFGS: 2036 16:48:47 -3223.060356 9.835403 BFGS: 2037 16:48:47 -3223.082748 9.758848 BFGS: 2038 16:48:48 -3223.098391 9.668082 BFGS: 2039 16:48:49 -3223.107850 9.545917 BFGS: 2040 16:48:50 -3223.115772 9.475351 BFGS: 2041 16:48:50 -3223.121116 9.409264 BFGS: 2042 16:48:51 -3223.126552 9.428402 BFGS: 2043 16:48:52 -3223.133436 9.483330 BFGS: 2044 16:48:53 -3223.144592 9.582007 BFGS: 2045 16:48:54 -3223.165785 9.720215 BFGS: 2046 16:48:55 -3223.210932 9.883714 BFGS: 2047 16:48:56 -3223.310569 10.054268 BFGS: 2048 16:48:57 -3223.518732 10.079692 BFGS: 2049 16:48:57 -3223.927535 9.718481 BFGS: 2050 16:48:58 -3224.491031 8.743720 BFGS: 2051 16:48:59 -3224.992368 8.347604 BFGS: 2052 16:48:59 -3225.243690 8.268737 BFGS: 2053 16:49:00 -3225.324487 7.757749 BFGS: 2054 16:49:01 -3225.345722 7.372803 BFGS: 2055 16:49:02 -3225.351944 7.273069 BFGS: 2056 16:49:02 -3225.354406 7.271457 BFGS: 2057 16:49:03 -3225.355862 7.313212 BFGS: 2058 16:49:04 -3225.356651 7.353532 BFGS: 2059 16:49:04 -3225.357170 7.381568 BFGS: 2060 16:49:05 -3225.357399 7.394087 BFGS: 2061 16:49:06 -3225.357521 7.395625 BFGS: 2062 16:49:07 -3225.357561 7.395206 BFGS: 2063 16:49:08 -3225.357607 7.391777 BFGS: 2064 16:49:08 -3225.357634 7.389977 BFGS: 2065 16:49:09 -3225.357762 7.385518 BFGS: 2066 16:49:10 -3225.358015 7.378359 BFGS: 2067 16:49:10 -3225.358714 7.368202 BFGS: 2068 16:49:11 -3225.360465 7.348752 BFGS: 2069 16:49:12 -3225.365069 7.315653 BFGS: 2070 16:49:13 -3225.376976 7.246086 BFGS: 2071 16:49:13 -3225.407908 7.279825 BFGS: 2072 16:49:14 -3225.486879 7.801718 BFGS: 2073 16:49:15 -3225.679389 8.572357 BFGS: 2074 16:49:15 -3226.129957 9.676351 BFGS: 2075 16:49:16 -3227.061158 11.022703 BFGS: 2076 16:49:17 -3227.558472 11.846363 BFGS: 2077 16:49:18 -3228.136599 10.899111 BFGS: 2078 16:49:18 -3228.598435 9.604220 BFGS: 2079 16:49:19 -3228.910405 8.262894 BFGS: 2080 16:49:20 -3228.921335 6.942348 BFGS: 2081 16:49:20 -3229.035256 7.495034 BFGS: 2082 16:49:21 -3229.066367 7.735750 BFGS: 2083 16:49:21 -3229.082900 7.804028 BFGS: 2084 16:49:22 -3229.094670 7.853498 BFGS: 2085 16:49:23 -3229.098635 7.852420 BFGS: 2086 16:49:23 -3229.105856 7.831993 BFGS: 2087 16:49:24 -3229.108762 7.802359 BFGS: 2088 16:49:25 -3229.115673 7.747551 BFGS: 2089 16:49:25 -3229.125961 7.664156 BFGS: 2090 16:49:26 -3229.154017 7.504019 BFGS: 2091 16:49:26 -3229.218989 7.216551 BFGS: 2092 16:49:27 -3229.384367 6.690798 BFGS: 2093 16:49:28 -3229.700511 5.921407 BFGS: 2094 16:49:28 -3230.081287 5.236178 BFGS: 2095 16:49:29 -3230.518980 5.128512 BFGS: 2096 16:49:29 -3230.997502 4.960744 BFGS: 2097 16:49:30 -3231.499845 4.698408 BFGS: 2098 16:49:31 -3232.006872 4.355005 BFGS: 2099 16:49:32 -3232.499832 3.954179 BFGS: 2100 16:49:32 -3232.958936 3.502380 BFGS: 2101 16:49:33 -3233.366256 3.010619 BFGS: 2102 16:49:34 -3233.706322 2.487551 BFGS: 2103 16:49:35 -3233.963547 1.941179 BFGS: 2104 16:49:36 -3234.126108 1.397317 BFGS: 2105 16:49:37 -3234.182377 0.898050 BFGS: 2106 16:49:37 -3234.182941 0.904558 BFGS: 2107 16:49:38 -3234.183481 0.905754 BFGS: 2108 16:49:39 -3234.183591 0.899961 BFGS: 2109 16:49:40 -3234.183667 0.917473 BFGS: 2110 16:49:40 -3234.183701 0.918341 BFGS: 2111 16:49:41 -3234.183803 0.914223 BFGS: 2112 16:49:42 -3234.183984 0.926565 BFGS: 2113 16:49:42 -3234.184457 0.955764 BFGS: 2114 16:49:42 -3234.185624 1.001896 BFGS: 2115 16:49:43 -3234.188630 1.072164 BFGS: 2116 16:49:44 -3234.196091 1.169503 BFGS: 2117 16:49:45 -3234.213546 1.267093 BFGS: 2118 16:49:45 -3234.248260 1.262073 BFGS: 2119 16:49:46 -3234.297048 0.963574 BFGS: 2120 16:49:47 -3234.332986 0.427036 BFGS: 2121 16:49:48 -3234.342949 0.175118 BFGS: 2122 16:49:48 -3234.343930 0.165155 BFGS: 2123 16:49:49 -3234.343966 0.164758 BFGS: 2124 16:49:49 -3234.343969 0.164332 BFGS: 2125 16:49:49 -3234.343971 0.163131 BFGS: 2126 16:49:51 -3234.343972 0.162624 BFGS: 2127 16:49:51 -3234.343972 0.162344 BFGS: 2128 16:49:52 -3234.343973 0.162156 BFGS: 2129 16:49:53 -3234.343973 0.162040 BFGS: 2130 16:49:54 -3234.343973 0.161911 BFGS: 2131 16:49:55 -3234.343973 0.161891 BFGS: 2132 16:49:56 -3234.343973 0.161639 BFGS: 2133 16:49:56 -3234.343973 0.161407 BFGS: 2134 16:49:57 -3234.343973 0.160884 BFGS: 2135 16:49:58 -3234.343973 0.160102 BFGS: 2136 16:49:59 -3234.343974 0.158754 BFGS: 2137 16:49:59 -3234.343976 0.156564 BFGS: 2138 16:50:00 -3234.343982 0.152919 BFGS: 2139 16:50:01 -3234.343996 0.146863 BFGS: 2140 16:50:01 -3234.344034 0.136684 BFGS: 2141 16:50:02 -3234.344131 0.128035 BFGS: 2142 16:50:03 -3234.344376 0.148656 BFGS: 2143 16:50:03 -3234.344948 0.184006 BFGS: 2144 16:50:04 -3234.346088 0.209424 BFGS: 2145 16:50:05 -3234.347678 0.181959 BFGS: 2146 16:50:05 -3234.348833 0.090971 BFGS: 2147 16:50:06 -3234.349159 0.020615 BFGS: 2148 16:50:07 -3234.349188 0.002262 BFGS: 2149 16:50:07 -3234.349188 0.000271 BFGS: 2150 16:50:08 -3234.349188 0.000081 BFGS: 2151 16:50:09 -3234.349188 0.000035 BFGS: 2152 16:50:10 -3234.349188 0.000005 BFGS: 2153 16:50:11 -3234.349188 0.000001 BFGS: 2154 16:50:12 -3234.349188 0.000000 BFGS: 2155 16:50:12 -3234.349188 0.000000 BFGS: 2156 16:50:13 -3234.349188 0.000000 BFGS: 2157 16:50:14 -3234.349188 0.000000 BFGS: 2158 16:50:14 -3234.349188 0.000000 Minimization converged after 2158 steps. Maximum force component: 7.810381080086562e-09 eV/Angstrom Maximum stress component: 1.1727449895556133e-09 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', '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', '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 = [[0.45647427 0.31707818 0.15692223] [0.04352573 0.18292182 0.15692223] [0.54352573 0.81707818 0.34307777] [0.95647427 0.68292182 0.34307777] [0.54352573 0.68292182 0.84307777] [0.95647427 0.81707818 0.84307777] [0.45647427 0.18292182 0.65692223] [0.04352573 0.31707818 0.65692223] [0.21926311 0.80503798 0.39045314] [0.28073689 0.69496202 0.39045314] [0.78073689 0.30503798 0.10954686] [0.71926311 0.19496202 0.10954686] [0.78073689 0.19496202 0.60954686] [0.71926311 0.30503798 0.60954686] [0.21926311 0.69496202 0.89045314] [0.28073689 0.80503798 0.89045314] [0.18573816 0.91046657 0.72032559] [0.31426184 0.58953343 0.72032559] [0.81426184 0.41046657 0.77967441] [0.68573816 0.08953343 0.77967441] [0.81426184 0.08953343 0.27967441] [0.68573816 0.41046657 0.27967441] [0.18573816 0.58953343 0.22032559] [0.31426184 0.91046657 0.22032559] [0.27497988 0.80606788 0.75098177] [0.22502012 0.69393212 0.75098177] [0.72502012 0.30606788 0.74901823] [0.77497988 0.19393212 0.74901823] [0.72502012 0.19393212 0.24901823] [0.77497988 0.30606788 0.24901823] [0.27497988 0.69393212 0.25098177] [0.22502012 0.80606788 0.25098177] [0.41049481 0.05988016 0.98895684] [0.08950519 0.44011984 0.98895684] [0.58950519 0.55988016 0.51104316] [0.91049481 0.94011984 0.51104316] [0.58950519 0.94011984 0.01104316] [0.91049481 0.55988016 0.01104316] [0.41049481 0.44011984 0.48895684] [0.08950519 0.05988016 0.48895684] [0.3395709 0.151327 0.05394784] [0.1604291 0.348673 0.05394784] [0.6604291 0.651327 0.44605216] [0.8395709 0.848673 0.44605216] [0.6604291 0.848673 0.94605216] [0.8395709 0.651327 0.94605216] [0.3395709 0.348673 0.55394784] [0.1604291 0.151327 0.55394784] [0.95855376 0.04880942 0.67673694] [0.54144624 0.45119058 0.67673694] [0.04144624 0.54880942 0.82326306] [0.45855376 0.95119058 0.82326306] [0.04144624 0.95119058 0.32326306] [0.45855376 0.54880942 0.32326306] [0.95855376 0.45119058 0.17673694] [0.54144624 0.04880942 0.17673694] [0.07315476 0.70246519 0.07619564] [0.42684524 0.79753481 0.07619564] [0.92684524 0.20246519 0.42380436] [0.57315476 0.29753481 0.42380436] [0.92684524 0.29753481 0.92380436] [0.57315476 0.20246519 0.92380436] [0.07315476 0.79753481 0.57619564] [0.42684524 0.70246519 0.57619564] [0.19332504 0.13605054 0.87783001] [0.30667496 0.36394946 0.87783001] [0.80667496 0.63605054 0.62216999] [0.69332504 0.86394946 0.62216999] [0.80667496 0.86394946 0.12216999] [0.69332504 0.63605054 0.12216999] [0.19332504 0.36394946 0.37783001] [0.30667496 0.13605054 0.37783001] [0.33043287 0.54042129 0.04992764] [0.16956713 0.95957871 0.04992764] [0.66956713 0.04042129 0.45007236] [0.83043287 0.45957871 0.45007236] [0.66956713 0.45957871 0.95007236] [0.83043287 0.04042129 0.95007236] [0.33043287 0.95957871 0.54992764] [0.16956713 0.54042129 0.54992764]] cellpar = Cell([[3.123656654942983, 1.687846147947876e-35, 0.0], [2.567241703530579e-34, 5.248208205482514, 0.0], [0.0, 0.0, 4.6895782906072]]) forces = [[ 5.57411333e-10 4.59347151e-10 3.49310631e-10] [-5.57411333e-10 -4.59347151e-10 3.49310631e-10] [-5.57411333e-10 4.59347151e-10 -3.49310631e-10] [ 5.57411333e-10 -4.59347151e-10 -3.49310631e-10] [-5.57411333e-10 -4.59347151e-10 -3.49310631e-10] [ 5.57411333e-10 4.59347151e-10 -3.49310631e-10] [ 5.57411333e-10 -4.59347151e-10 3.49310631e-10] [-5.57411333e-10 4.59347151e-10 3.49310631e-10] [ 9.36856317e-10 -7.29505342e-09 1.44433761e-09] [-9.36856317e-10 7.29505342e-09 1.44433761e-09] [-9.36856317e-10 -7.29505342e-09 -1.44433761e-09] [ 9.36856317e-10 7.29505342e-09 -1.44433761e-09] [-9.36856317e-10 7.29505342e-09 -1.44433761e-09] [ 9.36856317e-10 -7.29505342e-09 -1.44433761e-09] [ 9.36856317e-10 7.29505342e-09 1.44433761e-09] [-9.36856317e-10 -7.29505342e-09 1.44433761e-09] [ 1.02068532e-09 -1.39056298e-09 2.85683522e-09] [-1.02068532e-09 1.39056298e-09 2.85683522e-09] [-1.02068532e-09 -1.39056298e-09 -2.85683522e-09] [ 1.02068532e-09 1.39056298e-09 -2.85683522e-09] [-1.02068532e-09 1.39056298e-09 -2.85683522e-09] [ 1.02068532e-09 -1.39056298e-09 -2.85683522e-09] [ 1.02068532e-09 1.39056298e-09 2.85683522e-09] [-1.02068532e-09 -1.39056298e-09 2.85683522e-09] [ 4.36821646e-09 -6.33704628e-10 -1.43005836e-09] [-4.36821646e-09 6.33704628e-10 -1.43005836e-09] [-4.36821646e-09 -6.33704628e-10 1.43005836e-09] [ 4.36821646e-09 6.33704628e-10 1.43005836e-09] [-4.36821646e-09 6.33704628e-10 1.43005836e-09] [ 4.36821646e-09 -6.33704628e-10 1.43005836e-09] [ 4.36821646e-09 6.33704628e-10 -1.43005836e-09] [-4.36821646e-09 -6.33704628e-10 -1.43005836e-09] [ 6.16648280e-09 -6.49897487e-09 -3.08180896e-09] [-6.16648280e-09 6.49897487e-09 -3.08180896e-09] [-6.16648280e-09 -6.49897487e-09 3.08180896e-09] [ 6.16648280e-09 6.49897487e-09 3.08180896e-09] [-6.16648280e-09 6.49897487e-09 3.08180896e-09] [ 6.16648280e-09 -6.49897487e-09 3.08180896e-09] [ 6.16648280e-09 6.49897487e-09 -3.08180896e-09] [-6.16648280e-09 -6.49897487e-09 -3.08180896e-09] [-7.68912441e-09 3.83831071e-09 -5.66318987e-09] [ 7.68912441e-09 -3.83831071e-09 -5.66318987e-09] [ 7.68912441e-09 3.83831071e-09 5.66318987e-09] [-7.68912441e-09 -3.83831071e-09 5.66318987e-09] [ 7.68912441e-09 -3.83831071e-09 5.66318987e-09] [-7.68912441e-09 3.83831071e-09 5.66318987e-09] [-7.68912441e-09 -3.83831071e-09 -5.66318987e-09] [ 7.68912441e-09 3.83831071e-09 -5.66318987e-09] [-3.59755797e-09 3.41874415e-09 1.79354706e-09] [ 3.59755797e-09 -3.41874415e-09 1.79354706e-09] [ 3.59755797e-09 3.41874415e-09 -1.79354706e-09] [-3.59755797e-09 -3.41874415e-09 -1.79354706e-09] [ 3.59755797e-09 -3.41874415e-09 -1.79354706e-09] [-3.59755797e-09 3.41874415e-09 -1.79354706e-09] [-3.59755797e-09 -3.41874415e-09 1.79354706e-09] [ 3.59755797e-09 3.41874415e-09 1.79354706e-09] [-6.93611354e-09 5.15093341e-09 -3.57185322e-09] [ 6.93611354e-09 -5.15093341e-09 -3.57185322e-09] [ 6.93611354e-09 5.15093341e-09 3.57185322e-09] [-6.93611354e-09 -5.15093341e-09 3.57185322e-09] [ 6.93611354e-09 -5.15093341e-09 3.57185322e-09] [-6.93611354e-09 5.15093341e-09 3.57185322e-09] [-6.93611354e-09 -5.15093341e-09 -3.57185322e-09] [ 6.93611354e-09 5.15093341e-09 -3.57185322e-09] [ 1.87428392e-09 -2.41892610e-09 -3.96562777e-09] [-1.87428392e-09 2.41892610e-09 -3.96562777e-09] [-1.87428392e-09 -2.41892610e-09 3.96562777e-09] [ 1.87428392e-09 2.41892610e-09 3.96562777e-09] [-1.87428392e-09 2.41892610e-09 3.96562777e-09] [ 1.87428392e-09 -2.41892610e-09 3.96562777e-09] [ 1.87428392e-09 2.41892610e-09 -3.96562777e-09] [-1.87428392e-09 -2.41892610e-09 -3.96562777e-09] [ 1.68484319e-09 -4.90731829e-09 -7.81038108e-09] [-1.68484319e-09 4.90731829e-09 -7.81038108e-09] [-1.68484319e-09 -4.90731829e-09 7.81038108e-09] [ 1.68484319e-09 4.90731829e-09 7.81038108e-09] [-1.68484319e-09 4.90731829e-09 7.81038108e-09] [ 1.68484319e-09 -4.90731829e-09 7.81038108e-09] [ 1.68484319e-09 4.90731829e-09 -7.81038108e-09] [-1.68484319e-09 -4.90731829e-09 -7.81038108e-09]] stress = [-1.17274499e-09 -7.90058056e-10 8.88116449e-10 0.00000000e+00 0.00000000e+00 -7.69920829e-31] energy per atom = -40.42936485565865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0