element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB3C5D4_oP52_19_a_3a_5a_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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.274', '1.8472696', '2.1609025', '0.51748051', '0.45450127', '0.41433373', '0.49110745', '0.65742219', '0.44186075', '0.74044886', '0.60356929', '0.34581704', '0.5784034', '0.24537367', '0.37506486', '0.17961819', '0.49030208', '0.54233154', '0.33166403', '0.40325657', '0.48304659', '0.59057556', '0.58262262', '0.3994517', '0.63269213', '0.34653622', '0.35558291', '0.84533336', '0.35381497', '0.28470207', '0.19218306', '0.61859283', '0.5350021', '0.0154493', '0.43247762', '0.60595435', '0.95218938', '0.46586001', '0.27051962', '0.9101741', '0.24351277', '0.24089544'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.51748051 0.45450127 0.41433373] [0.49110745 0.65742219 0.44186075] [0.74044886 0.60356929 0.34581704] [0.5784034 0.24537367 0.37506486] [0.17961819 0.49030208 0.54233154] [0.33166403 0.40325657 0.48304659] [0.59057556 0.58262262 0.3994517 ] [0.63269213 0.34653622 0.35558291] [0.84533336 0.35381497 0.28470207] [0.19218306 0.61859283 0.5350021 ] [0.0154493 0.43247762 0.60595435] [0.95218938 0.46586001 0.27051962] [0.9101741 0.24351277 0.24089544]] spacegroup = 19 cell = [[5.274, 0, 0], [0, 9.7425, 0], [0, 0, 11.3966]] ========================================= Step Time Energy fmax BFGS: 0 13:15:36 -304.761912 124.769052 BFGS: 1 13:15:36 -369.264059 57.076672 BFGS: 2 13:15:36 -393.232971 51.733475 BFGS: 3 13:15:37 -400.367830 43.528484 BFGS: 4 13:15:37 -405.471389 30.970339 BFGS: 5 13:15:37 -407.000848 46.360586 BFGS: 6 13:15:38 -413.078409 29.551697 BFGS: 7 13:15:39 -417.533310 25.486377 BFGS: 8 13:15:39 -422.819562 17.458996 BFGS: 9 13:15:39 -426.862276 12.387092 BFGS: 10 13:15:40 -430.510885 10.530996 BFGS: 11 13:15:40 -434.161789 11.942487 BFGS: 12 13:15:40 -437.870511 15.421962 BFGS: 13 13:15:41 -442.693356 14.614694 BFGS: 14 13:15:42 -447.913994 15.327723 BFGS: 15 13:15:43 -454.922230 15.786664 BFGS: 16 13:15:43 -461.646354 16.219653 BFGS: 17 13:15:44 -469.524298 15.986064 BFGS: 18 13:15:45 -476.852509 19.241092 BFGS: 19 13:15:46 -484.892396 24.098229 BFGS: 20 13:15:46 -492.669119 31.686852 BFGS: 21 13:15:47 -500.261879 36.672096 BFGS: 22 13:15:47 -506.384106 65.531556 BFGS: 23 13:15:48 -519.077736 42.038090 BFGS: 24 13:15:48 -531.671482 29.543533 BFGS: 25 13:15:49 -544.722121 20.535999 BFGS: 26 13:15:49 -555.239861 20.502104 BFGS: 27 13:15:50 -564.112759 19.996103 BFGS: 28 13:15:50 -572.359144 17.668215 BFGS: 29 13:15:50 -578.702513 19.179368 BFGS: 30 13:15:50 -585.489859 20.185815 BFGS: 31 13:15:51 -593.473561 22.820397 BFGS: 32 13:15:51 -600.086256 19.092284 BFGS: 33 13:15:51 -606.214824 21.171210 BFGS: 34 13:15:52 -611.926209 23.427119 BFGS: 35 13:15:52 -617.380619 24.781635 BFGS: 36 13:15:53 -622.459431 24.890909 BFGS: 37 13:15:53 -627.370513 23.404238 BFGS: 38 13:15:53 -632.233997 20.665789 BFGS: 39 13:15:54 -637.002807 16.938126 BFGS: 40 13:15:54 -641.671531 16.979617 BFGS: 41 13:15:54 -646.250948 19.998648 BFGS: 42 13:15:54 -650.727401 25.066785 BFGS: 43 13:15:54 -655.147385 32.316558 BFGS: 44 13:15:55 -659.538701 40.576372 BFGS: 45 13:15:55 -663.943135 49.602305 BFGS: 46 13:15:55 -668.364851 59.475754 BFGS: 47 13:15:55 -672.835756 69.296433 BFGS: 48 13:15:55 -677.423033 80.215279 BFGS: 49 13:15:56 -681.868414 85.886849 BFGS: 50 13:15:56 -686.196740 97.879235 BFGS: 51 13:15:56 -690.281114 97.545962 BFGS: 52 13:15:56 -694.530005 97.947225 BFGS: 53 13:15:57 -698.782946 95.759522 BFGS: 54 13:15:57 -702.999891 92.054666 BFGS: 55 13:15:57 -706.974769 95.708573 BFGS: 56 13:15:58 -710.908665 92.039209 BFGS: 57 13:15:58 -714.849417 89.667111 BFGS: 58 13:15:58 -718.806049 85.016425 BFGS: 59 13:15:58 -722.721461 77.971242 BFGS: 60 13:15:58 -726.599297 71.444069 BFGS: 61 13:15:59 -730.348750 63.220378 BFGS: 62 13:15:59 -734.135921 56.692396 BFGS: 63 13:15:59 -737.854669 49.306078 BFGS: 64 13:15:59 -741.592211 42.873198 BFGS: 65 13:16:00 -745.318763 36.371227 BFGS: 66 13:16:00 -748.995333 30.346290 BFGS: 67 13:16:00 -752.651566 30.737888 BFGS: 68 13:16:01 -756.147336 33.465459 BFGS: 69 13:16:01 -759.626006 36.509694 BFGS: 70 13:16:01 -762.948831 38.479565 BFGS: 71 13:16:01 -766.219824 40.273108 BFGS: 72 13:16:02 -769.444387 41.751254 BFGS: 73 13:16:02 -772.665220 42.951506 BFGS: 74 13:16:02 -775.879470 43.968541 BFGS: 75 13:16:02 -779.110062 44.651570 BFGS: 76 13:16:02 -782.308959 45.475002 BFGS: 77 13:16:02 -785.494994 45.463680 BFGS: 78 13:16:02 -788.489530 46.677111 BFGS: 79 13:16:03 -791.522440 45.366117 BFGS: 80 13:16:03 -794.323976 46.371185 BFGS: 81 13:16:03 -797.241502 45.759173 BFGS: 82 13:16:03 -800.095675 45.483468 BFGS: 83 13:16:03 -803.055118 45.661599 BFGS: 84 13:16:03 -805.986525 44.893482 BFGS: 85 13:16:04 -809.016621 44.990229 BFGS: 86 13:16:04 -812.080858 44.606078 BFGS: 87 13:16:04 -815.215833 44.301181 BFGS: 88 13:16:05 -818.391725 44.072077 BFGS: 89 13:16:05 -821.620784 43.586702 BFGS: 90 13:16:05 -824.882216 43.350957 BFGS: 91 13:16:05 -828.178306 42.986463 BFGS: 92 13:16:05 -831.486006 42.737427 BFGS: 93 13:16:05 -834.779705 42.466195 BFGS: 94 13:16:05 -838.025818 42.158347 BFGS: 95 13:16:06 -841.175199 41.698928 BFGS: 96 13:16:06 -844.208270 41.003154 BFGS: 97 13:16:06 -847.103154 40.015179 BFGS: 98 13:16:06 -849.897671 38.777322 BFGS: 99 13:16:06 -852.583138 37.277096 BFGS: 100 13:16:06 -855.256828 35.846627 BFGS: 101 13:16:06 -857.815762 33.997953 BFGS: 102 13:16:07 -860.393197 32.558844 BFGS: 103 13:16:07 -862.923821 30.853395 BFGS: 104 13:16:07 -865.439433 29.927377 BFGS: 105 13:16:08 -867.942323 29.704203 BFGS: 106 13:16:08 -870.437451 29.542718 BFGS: 107 13:16:08 -872.912232 29.489830 BFGS: 108 13:16:08 -875.404897 29.468380 BFGS: 109 13:16:08 -877.855446 29.550778 BFGS: 110 13:16:09 -880.336027 29.672345 BFGS: 111 13:16:09 -882.790777 29.853556 BFGS: 112 13:16:09 -885.244472 30.076664 BFGS: 113 13:16:10 -887.690664 30.326869 BFGS: 114 13:16:10 -890.122441 30.609102 BFGS: 115 13:16:11 -892.546833 30.907012 BFGS: 116 13:16:11 -894.949164 31.210571 BFGS: 117 13:16:12 -897.346866 31.518226 BFGS: 118 13:16:12 -899.733678 31.817301 BFGS: 119 13:16:13 -902.114284 32.110523 BFGS: 120 13:16:14 -904.485712 32.366095 BFGS: 121 13:16:15 -906.848341 32.618025 BFGS: 122 13:16:15 -909.207767 32.814168 BFGS: 123 13:16:16 -911.563092 32.996911 BFGS: 124 13:16:16 -913.916495 33.520984 BFGS: 125 13:16:16 -916.271157 35.496564 BFGS: 126 13:16:17 -918.622374 37.451598 BFGS: 127 13:16:17 -920.966825 39.286918 BFGS: 128 13:16:18 -923.300699 41.164054 BFGS: 129 13:16:18 -925.607702 42.666232 BFGS: 130 13:16:18 -927.899805 44.562874 BFGS: 131 13:16:19 -930.117493 47.274753 BFGS: 132 13:16:19 -932.340719 51.120172 BFGS: 133 13:16:19 -934.463681 53.536538 BFGS: 134 13:16:19 -936.569672 57.262182 BFGS: 135 13:16:19 -938.601429 59.567306 BFGS: 136 13:16:20 -940.586825 62.569510 BFGS: 137 13:16:20 -942.541818 65.004513 BFGS: 138 13:16:21 -944.461108 67.469105 BFGS: 139 13:16:21 -946.375164 69.656788 BFGS: 140 13:16:22 -948.279261 71.917366 BFGS: 141 13:16:22 -950.188344 73.847033 BFGS: 142 13:16:23 -952.100220 75.868835 BFGS: 143 13:16:23 -954.016006 77.661772 BFGS: 144 13:16:23 -955.937295 79.430920 BFGS: 145 13:16:24 -957.855929 81.100373 BFGS: 146 13:16:24 -959.777270 82.632903 BFGS: 147 13:16:24 -961.693164 84.175931 BFGS: 148 13:16:24 -963.611289 85.498160 BFGS: 149 13:16:25 -965.519444 86.929740 BFGS: 150 13:16:25 -967.429422 88.072747 BFGS: 151 13:16:25 -969.330510 89.374682 BFGS: 152 13:16:25 -971.232542 90.417980 BFGS: 153 13:16:26 -973.129954 91.536601 BFGS: 154 13:16:26 -975.029566 92.499293 BFGS: 155 13:16:27 -976.928006 93.455877 BFGS: 156 13:16:27 -978.827499 94.338692 BFGS: 157 13:16:28 -980.724627 95.153904 BFGS: 158 13:16:28 -982.621075 95.907738 BFGS: 159 13:16:29 -984.513719 96.588920 BFGS: 160 13:16:30 -986.406110 97.221913 BFGS: 161 13:16:30 -988.293066 97.768598 BFGS: 162 13:16:31 -990.180089 98.284884 BFGS: 163 13:16:31 -992.057777 98.713386 BFGS: 164 13:16:32 -993.933494 99.121772 BFGS: 165 13:16:32 -995.798105 99.448660 BFGS: 166 13:16:33 -997.658332 99.752677 BFGS: 167 13:16:33 -999.508404 99.984618 BFGS: 168 13:16:33 -1001.348346 100.188540 BFGS: 169 13:16:33 -1003.179910 100.334719 BFGS: 170 13:16:34 -1005.004161 100.446724 BFGS: 171 13:16:34 -1006.825476 100.524195 BFGS: 172 13:16:34 -1008.642898 104.452966 BFGS: 173 13:16:35 -1010.456874 110.133636 BFGS: 174 13:16:35 -1012.267608 115.875763 BFGS: 175 13:16:36 -1014.075011 121.684861 BFGS: 176 13:16:36 -1015.879696 127.528980 BFGS: 177 13:16:37 -1017.681733 133.400543 BFGS: 178 13:16:37 -1019.481425 139.276670 BFGS: 179 13:16:38 -1021.279498 145.157060 BFGS: 180 13:16:39 -1023.076417 151.014583 BFGS: 181 13:16:40 -1024.872410 156.862368 BFGS: 182 13:16:40 -1026.664947 162.582525 BFGS: 183 13:16:41 -1028.460348 168.372556 BFGS: 184 13:16:41 -1030.251412 173.888746 BFGS: 185 13:16:42 -1032.047736 179.581631 BFGS: 186 13:16:42 -1033.833940 184.907613 BFGS: 187 13:16:43 -1035.628586 190.260228 BFGS: 188 13:16:43 -1037.421383 195.442789 BFGS: 189 13:16:44 -1039.223631 200.388839 BFGS: 190 13:16:44 -1041.028464 205.461402 BFGS: 191 13:16:44 -1042.844004 209.799951 BFGS: 192 13:16:44 -1044.659322 214.777560 BFGS: 193 13:16:45 -1046.490564 218.721044 BFGS: 194 13:16:45 -1048.327040 223.155352 BFGS: 195 13:16:46 -1050.173837 226.953897 BFGS: 196 13:16:46 -1052.031885 230.837741 BFGS: 197 13:16:46 -1053.899689 234.321198 BFGS: 198 13:16:47 -1055.779092 237.723688 BFGS: 199 13:16:47 -1057.664298 240.785120 BFGS: 200 13:16:47 -1059.558635 243.711258 BFGS: 201 13:16:47 -1061.453801 246.268618 BFGS: 202 13:16:48 -1063.354613 248.691334 BFGS: 203 13:16:48 -1065.250351 250.722879 BFGS: 204 13:16:49 -1067.141095 252.522810 BFGS: 205 13:16:49 -1069.030909 254.141878 BFGS: 206 13:16:50 -1070.908091 255.199670 BFGS: 207 13:16:50 -1072.790141 256.408276 BFGS: 208 13:16:50 -1074.651336 256.713182 BFGS: 209 13:16:51 -1076.518077 257.392625 BFGS: 210 13:16:51 -1078.367410 257.147186 BFGS: 211 13:16:52 -1080.222149 257.137733 BFGS: 212 13:16:52 -1082.070422 256.366641 BFGS: 213 13:16:52 -1083.925157 255.702733 BFGS: 214 13:16:53 -1085.776360 254.412309 BFGS: 215 13:16:53 -1087.637866 253.082893 BFGS: 216 13:16:53 -1089.501359 251.313759 BFGS: 217 13:16:54 -1091.375895 249.344585 BFGS: 218 13:16:54 -1093.260739 247.062974 BFGS: 219 13:16:55 -1095.160529 244.500237 BFGS: 220 13:16:55 -1097.079338 241.646059 BFGS: 221 13:16:56 -1099.012245 238.644284 BFGS: 222 13:16:56 -1100.970739 235.159918 BFGS: 223 13:16:56 -1102.947914 231.798123 BFGS: 224 13:16:57 -1104.958012 227.777233 BFGS: 225 13:16:57 -1106.994770 224.124974 BFGS: 226 13:16:58 -1109.073637 219.644135 BFGS: 227 13:16:58 -1111.185187 215.779748 BFGS: 228 13:16:58 -1113.347283 210.912819 BFGS: 229 13:16:59 -1115.553612 206.740922 BFGS: 230 13:16:59 -1117.819772 201.718809 BFGS: 231 13:17:00 -1120.150374 197.038456 BFGS: 232 13:17:00 -1122.556328 191.898713 BFGS: 233 13:17:00 -1125.047462 186.635552 BFGS: 234 13:17:01 -1127.591498 181.395463 BFGS: 235 13:17:02 -1130.118253 175.695632 BFGS: 236 13:17:02 -1132.641433 170.723000 BFGS: 237 13:17:02 -1135.156252 164.736977 BFGS: 238 13:17:03 -1137.677688 159.523170 BFGS: 239 13:17:03 -1140.200258 153.956336 BFGS: 240 13:17:04 -1142.724546 148.613619 BFGS: 241 13:17:04 -1145.249709 143.348284 BFGS: 242 13:17:04 -1147.776717 138.303587 BFGS: 243 13:17:05 -1150.304219 133.426000 BFGS: 244 13:17:05 -1152.831376 128.855775 BFGS: 245 13:17:06 -1155.357767 124.545140 BFGS: 246 13:17:06 -1157.879574 121.809653 BFGS: 247 13:17:06 -1160.395207 123.770542 BFGS: 248 13:17:07 -1162.903083 127.306272 BFGS: 249 13:17:07 -1165.400354 130.529671 BFGS: 250 13:17:07 -1167.896037 133.397525 BFGS: 251 13:17:08 -1170.381547 135.656154 BFGS: 252 13:17:08 -1172.886831 138.020757 BFGS: 253 13:17:08 -1175.379627 138.888397 BFGS: 254 13:17:08 -1177.920535 141.112625 BFGS: 255 13:17:09 -1180.459165 140.360916 BFGS: 256 13:17:09 -1183.074094 142.480013 BFGS: 257 13:17:10 -1185.704808 140.338285 BFGS: 258 13:17:10 -1188.428175 141.067021 BFGS: 259 13:17:11 -1191.169083 139.106055 BFGS: 260 13:17:11 -1193.977553 136.989817 BFGS: 261 13:17:12 -1196.800451 135.446550 BFGS: 262 13:17:13 -1199.649243 132.176134 BFGS: 263 13:17:13 -1202.522421 129.797749 BFGS: 264 13:17:14 -1205.398341 126.525345 BFGS: 265 13:17:15 -1208.302618 123.489601 BFGS: 266 13:17:16 -1211.206141 120.182330 BFGS: 267 13:17:16 -1214.124707 116.904351 BFGS: 268 13:17:17 -1217.036969 117.948469 BFGS: 269 13:17:17 -1219.954261 120.304407 BFGS: 270 13:17:18 -1222.855325 122.606465 BFGS: 271 13:17:18 -1225.747809 124.695127 BFGS: 272 13:17:18 -1228.609799 126.635313 BFGS: 273 13:17:18 -1231.453241 128.390900 BFGS: 274 13:17:19 -1234.253763 129.920884 BFGS: 275 13:17:19 -1237.029394 131.328535 BFGS: 276 13:17:19 -1239.749960 132.430347 BFGS: 277 13:17:19 -1242.452304 133.493242 BFGS: 278 13:17:19 -1245.074055 134.271473 BFGS: 279 13:17:20 -1247.694653 134.878827 BFGS: 280 13:17:20 -1250.237054 135.482124 BFGS: 281 13:17:21 -1252.760347 135.680654 BFGS: 282 13:17:21 -1255.226876 136.022706 BFGS: 283 13:17:21 -1257.661705 135.981641 BFGS: 284 13:17:22 -1260.050082 136.029403 BFGS: 285 13:17:22 -1262.401666 135.805604 BFGS: 286 13:17:22 -1264.714970 135.603864 BFGS: 287 13:17:22 -1266.998682 135.220735 BFGS: 288 13:17:23 -1269.247632 134.831475 BFGS: 289 13:17:23 -1271.471063 134.297191 BFGS: 290 13:17:23 -1273.663085 133.771837 BFGS: 291 13:17:24 -1275.833728 133.112590 BFGS: 292 13:17:24 -1277.979831 132.459114 BFGS: 293 13:17:25 -1280.101298 131.683131 BFGS: 294 13:17:25 -1282.202100 130.906908 BFGS: 295 13:17:26 -1284.285730 130.034699 BFGS: 296 13:17:26 -1286.348832 129.152165 BFGS: 297 13:17:26 -1288.398023 128.176118 BFGS: 298 13:17:26 -1290.431581 127.182297 BFGS: 299 13:17:27 -1292.453962 126.104773 BFGS: 300 13:17:27 -1294.460507 125.001431 BFGS: 301 13:17:27 -1296.455877 123.819786 BFGS: 302 13:17:28 -1298.436948 122.605149 BFGS: 303 13:17:28 -1300.409356 121.307255 BFGS: 304 13:17:29 -1302.372867 119.967012 BFGS: 305 13:17:30 -1304.326199 118.542955 BFGS: 306 13:17:30 -1306.273058 117.066848 BFGS: 307 13:17:31 -1308.217052 115.499029 BFGS: 308 13:17:31 -1310.156807 113.869121 BFGS: 309 13:17:31 -1312.097117 112.140968 BFGS: 310 13:17:32 -1314.036604 110.342016 BFGS: 311 13:17:32 -1315.981147 108.438057 BFGS: 312 13:17:33 -1317.926844 106.459597 BFGS: 313 13:17:34 -1319.883674 104.369653 BFGS: 314 13:17:34 -1321.844158 102.204235 BFGS: 315 13:17:35 -1323.818653 99.919295 BFGS: 316 13:17:35 -1325.804545 97.561849 BFGS: 317 13:17:36 -1327.812743 95.087410 BFGS: 318 13:17:36 -1329.838664 92.534956 BFGS: 319 13:17:37 -1331.897975 89.862702 BFGS: 320 13:17:38 -1333.979110 87.103541 BFGS: 321 13:17:38 -1336.102978 84.224012 BFGS: 322 13:17:39 -1338.258870 81.260178 BFGS: 323 13:17:39 -1340.469221 78.166949 BFGS: 324 13:17:39 -1342.719279 74.990233 BFGS: 325 13:17:40 -1345.043591 71.675888 BFGS: 326 13:17:40 -1347.414709 68.277787 BFGS: 327 13:17:40 -1349.878846 64.737501 BFGS: 328 13:17:41 -1352.396224 61.150709 BFGS: 329 13:17:41 -1355.037866 57.352344 BFGS: 330 13:17:41 -1357.719468 57.279394 BFGS: 331 13:17:42 -1360.558360 58.080819 BFGS: 332 13:17:42 -1363.426214 61.182413 BFGS: 333 13:17:42 -1366.457366 61.854258 BFGS: 334 13:17:43 -1369.546572 64.849917 BFGS: 335 13:17:43 -1372.313624 66.200181 BFGS: 336 13:17:43 -1374.972751 67.730716 BFGS: 337 13:17:43 -1377.325722 69.239360 BFGS: 338 13:17:44 -1379.617444 69.630877 BFGS: 339 13:17:44 -1381.680279 70.589497 BFGS: 340 13:17:44 -1383.682282 70.153221 BFGS: 341 13:17:45 -1385.434100 70.116530 BFGS: 342 13:17:45 -1386.969097 69.139309 BFGS: 343 13:17:46 -1388.364364 68.352085 BFGS: 344 13:17:46 -1389.650668 67.085242 BFGS: 345 13:17:46 -1390.859415 65.917084 BFGS: 346 13:17:47 -1392.005682 65.717817 BFGS: 347 13:17:47 -1393.104117 65.860087 BFGS: 348 13:17:47 -1394.163048 65.953240 BFGS: 349 13:17:48 -1395.190374 66.019575 BFGS: 350 13:17:48 -1396.190770 66.052908 BFGS: 351 13:17:48 -1397.169349 66.067498 BFGS: 352 13:17:49 -1398.129255 66.062040 BFGS: 353 13:17:49 -1399.075002 66.041295 BFGS: 354 13:17:50 -1400.007059 66.007980 BFGS: 355 13:17:50 -1400.930470 65.964147 BFGS: 356 13:17:50 -1401.843107 65.912990 BFGS: 357 13:17:51 -1402.751213 65.853104 BFGS: 358 13:17:51 -1403.650396 65.790460 BFGS: 359 13:17:51 -1404.547743 65.720519 BFGS: 360 13:17:52 -1405.438694 65.651041 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13:20:34 -2083.908576 69.396834 BFGS: 813 13:20:34 -2087.184233 70.202464 BFGS: 814 13:20:35 -2090.521981 70.985866 BFGS: 815 13:20:35 -2093.965358 71.775357 BFGS: 816 13:20:36 -2097.450672 72.484271 BFGS: 817 13:20:36 -2100.951731 73.121114 BFGS: 818 13:20:37 -2104.434910 73.619998 BFGS: 819 13:20:37 -2107.747767 74.021764 BFGS: 820 13:20:37 -2111.116080 74.263373 BFGS: 821 13:20:38 -2114.297992 74.425009 BFGS: 822 13:20:38 -2117.513589 74.406358 BFGS: 823 13:20:38 -2120.572459 74.341883 BFGS: 824 13:20:39 -2123.649133 74.062792 BFGS: 825 13:20:39 -2126.623956 73.754330 BFGS: 826 13:20:40 -2129.596024 73.230961 BFGS: 827 13:20:40 -2132.509365 72.645845 BFGS: 828 13:20:40 -2135.393686 71.873459 BFGS: 829 13:20:41 -2138.297846 71.003124 BFGS: 830 13:20:41 -2141.100287 69.988223 BFGS: 831 13:20:42 -2143.899944 68.858361 BFGS: 832 13:20:42 -2146.633910 67.604289 BFGS: 833 13:20:43 -2149.364966 66.239505 BFGS: 834 13:20:43 -2152.052684 64.777594 BFGS: 835 13:20:44 -2154.740922 63.207075 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13:21:19 -2389.954759 42.494470 BFGS: 908 13:21:20 -2393.926651 42.516220 BFGS: 909 13:21:21 -2397.921472 42.650878 BFGS: 910 13:21:21 -2401.680514 43.292132 BFGS: 911 13:21:22 -2405.572879 43.644957 BFGS: 912 13:21:22 -2409.220096 43.871513 BFGS: 913 13:21:23 -2413.038878 43.866488 BFGS: 914 13:21:23 -2416.592500 43.854200 BFGS: 915 13:21:23 -2420.330605 43.657608 BFGS: 916 13:21:24 -2423.823454 43.491751 BFGS: 917 13:21:25 -2427.455325 43.221828 BFGS: 918 13:21:25 -2430.882051 42.951421 BFGS: 919 13:21:26 -2434.397295 42.685788 BFGS: 920 13:21:26 -2437.765120 42.348684 BFGS: 921 13:21:27 -2441.165071 42.132170 BFGS: 922 13:21:27 -2444.467871 41.768303 BFGS: 923 13:21:27 -2447.766955 41.647869 BFGS: 924 13:21:28 -2451.000575 41.256810 BFGS: 925 13:21:28 -2454.177646 41.298564 BFGS: 926 13:21:29 -2457.359937 40.862787 BFGS: 927 13:21:29 -2460.395945 41.106979 BFGS: 928 13:21:30 -2463.583606 40.733587 BFGS: 929 13:21:30 -2466.600040 42.032311 BFGS: 930 13:21:31 -2470.163218 42.848992 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-2600.272310 33.758101 BFGS: 979 13:21:56 -2601.809308 31.618722 BFGS: 980 13:21:56 -2603.502964 30.453447 BFGS: 981 13:21:57 -2605.449174 30.055867 BFGS: 982 13:21:57 -2607.763281 29.605830 BFGS: 983 13:21:58 -2610.774259 28.658349 BFGS: 984 13:21:58 -2614.594018 28.744912 BFGS: 985 13:21:59 -2620.345901 34.005897 BFGS: 986 13:21:59 -2625.498322 33.838858 BFGS: 987 13:22:00 -2630.222425 33.927194 BFGS: 988 13:22:00 -2634.828791 33.513007 BFGS: 989 13:22:00 -2639.529746 32.837457 BFGS: 990 13:22:01 -2644.061145 32.566215 BFGS: 991 13:22:01 -2648.402081 32.837764 BFGS: 992 13:22:02 -2652.658516 34.443481 BFGS: 993 13:22:02 -2656.489308 36.908411 BFGS: 994 13:22:03 -2659.766018 39.048211 BFGS: 995 13:22:03 -2662.319846 41.270712 BFGS: 996 13:22:04 -2663.853602 41.356001 BFGS: 997 13:22:04 -2665.460705 38.954299 BFGS: 998 13:22:05 -2666.661245 36.549328 BFGS: 999 13:22:05 -2667.781686 34.526596 BFGS: 1000 13:22:05 -2668.857337 32.488774 BFGS: 1001 13:22:06 -2669.898462 31.524201 BFGS: 1002 13:22:06 -2670.930295 31.498118 BFGS: 1003 13:22:07 -2671.959769 31.068118 BFGS: 1004 13:22:07 -2673.006784 30.626795 BFGS: 1005 13:22:08 -2674.084490 29.711730 BFGS: 1006 13:22:08 -2675.200903 28.781494 BFGS: 1007 13:22:09 -2676.388181 27.235150 BFGS: 1008 13:22:10 -2677.665888 25.662807 BFGS: 1009 13:22:10 -2679.023460 23.188986 BFGS: 1010 13:22:11 -2679.843653 22.423297 BFGS: 1011 13:22:11 -2680.615507 21.442258 BFGS: 1012 13:22:11 -2681.143026 20.881320 BFGS: 1013 13:22:12 -2681.547543 20.455782 BFGS: 1014 13:22:13 -2681.896631 20.652002 BFGS: 1015 13:22:13 -2682.215803 21.394751 BFGS: 1016 13:22:14 -2682.784570 23.991062 BFGS: 1017 13:22:15 -2683.185813 25.994307 BFGS: 1018 13:22:15 -2683.519369 27.625603 BFGS: 1019 13:22:16 -2683.872405 27.251312 BFGS: 1020 13:22:17 -2684.468167 25.468791 BFGS: 1021 13:22:17 -2685.042083 22.801486 BFGS: 1022 13:22:18 -2685.501287 19.835999 BFGS: 1023 13:22:19 -2685.774841 18.282231 BFGS: 1024 13:22:19 -2686.103745 17.042924 BFGS: 1025 13:22:20 -2686.431925 16.647256 BFGS: 1026 13:22:20 -2686.826801 17.010946 BFGS: 1027 13:22:20 -2687.299078 18.293519 BFGS: 1028 13:22:21 -2687.977565 20.559549 BFGS: 1029 13:22:21 -2688.785679 23.089685 BFGS: 1030 13:22:22 -2689.615085 25.049780 BFGS: 1031 13:22:22 -2690.472670 26.624503 BFGS: 1032 13:22:23 -2691.328353 27.767290 BFGS: 1033 13:22:23 -2692.146064 28.552229 BFGS: 1034 13:22:24 -2692.913096 28.973158 BFGS: 1035 13:22:24 -2693.623195 29.081521 BFGS: 1036 13:22:25 -2694.288189 28.874624 BFGS: 1037 13:22:26 -2694.910377 28.367749 BFGS: 1038 13:22:26 -2695.498822 27.524739 BFGS: 1039 13:22:27 -2696.053955 26.308474 BFGS: 1040 13:22:28 -2696.575350 24.592768 BFGS: 1041 13:22:28 -2697.048047 22.094877 BFGS: 1042 13:22:29 -2697.377235 19.046464 BFGS: 1043 13:22:29 -2697.569086 17.298505 BFGS: 1044 13:22:30 -2697.819433 15.469379 BFGS: 1045 13:22:31 -2697.959303 15.151711 BFGS: 1046 13:22:31 -2698.088408 15.402272 BFGS: 1047 13:22:32 -2698.242392 15.716654 BFGS: 1048 13:22:32 -2698.449637 15.694972 BFGS: 1049 13:22:33 -2698.659243 14.880346 BFGS: 1050 13:22:34 -2698.870367 13.284454 BFGS: 1051 13:22:34 -2699.104181 11.104489 BFGS: 1052 13:22:35 -2699.373852 9.455813 BFGS: 1053 13:22:35 -2699.691519 10.289336 BFGS: 1054 13:22:36 -2700.006718 10.945107 BFGS: 1055 13:22:36 -2700.287094 11.338356 BFGS: 1056 13:22:37 -2700.588525 11.372248 BFGS: 1057 13:22:37 -2700.846417 10.827791 BFGS: 1058 13:22:38 -2701.021834 9.919473 BFGS: 1059 13:22:39 -2701.257215 8.244846 BFGS: 1060 13:22:39 -2701.469723 8.405047 BFGS: 1061 13:22:40 -2701.698267 8.810967 BFGS: 1062 13:22:40 -2701.880901 9.217262 BFGS: 1063 13:22:41 -2702.022582 9.936790 BFGS: 1064 13:22:41 -2702.128980 10.312095 BFGS: 1065 13:22:42 -2702.230333 10.592280 BFGS: 1066 13:22:42 -2702.340042 11.091235 BFGS: 1067 13:22:43 -2702.448908 10.933785 BFGS: 1068 13:22:43 -2702.560461 10.494333 BFGS: 1069 13:22:44 -2702.691752 10.465023 BFGS: 1070 13:22:44 -2702.858480 10.741116 BFGS: 1071 13:22:45 -2703.084813 10.953528 BFGS: 1072 13:22:45 -2703.422412 10.999638 BFGS: 1073 13:22:46 -2703.873975 10.968412 BFGS: 1074 13:22:46 -2704.351229 11.116079 BFGS: 1075 13:22:47 -2704.892160 11.569906 BFGS: 1076 13:22:48 -2705.523441 12.689671 BFGS: 1077 13:22:49 -2706.189699 13.864215 BFGS: 1078 13:22:49 -2707.013694 16.244070 BFGS: 1079 13:22:49 -2707.653115 18.008802 BFGS: 1080 13:22:50 -2708.462798 20.623502 BFGS: 1081 13:22:50 -2709.024099 21.363946 BFGS: 1082 13:22:50 -2709.618516 19.563662 BFGS: 1083 13:22:51 -2710.053944 19.430387 BFGS: 1084 13:22:51 -2710.305527 18.489019 BFGS: 1085 13:22:52 -2710.484243 18.952957 BFGS: 1086 13:22:52 -2710.907020 20.393782 BFGS: 1087 13:22:53 -2711.320707 21.038526 BFGS: 1088 13:22:54 -2711.866523 22.066908 BFGS: 1089 13:22:54 -2712.394458 22.143272 BFGS: 1090 13:22:55 -2712.912469 21.798826 BFGS: 1091 13:22:55 -2713.437355 20.783225 BFGS: 1092 13:22:55 -2714.108527 20.972528 BFGS: 1093 13:22:55 -2714.978077 21.469701 BFGS: 1094 13:22:56 -2715.735366 18.686275 BFGS: 1095 13:22:56 -2716.624767 18.348365 BFGS: 1096 13:22:57 -2717.481409 17.364460 BFGS: 1097 13:22:57 -2718.239819 15.368072 BFGS: 1098 13:22:58 -2718.919299 14.910343 BFGS: 1099 13:22:58 -2719.312367 14.787821 BFGS: 1100 13:22:59 -2719.433888 16.225154 BFGS: 1101 13:22:59 -2719.698810 15.891397 BFGS: 1102 13:23:00 -2719.851795 16.008841 BFGS: 1103 13:23:00 -2720.163074 16.905714 BFGS: 1104 13:23:01 -2720.493039 17.248227 BFGS: 1105 13:23:01 -2720.915305 18.059005 BFGS: 1106 13:23:02 -2721.358915 18.915701 BFGS: 1107 13:23:02 -2721.852779 20.007248 BFGS: 1108 13:23:03 -2722.434813 21.426002 BFGS: 1109 13:23:03 -2723.236934 21.836325 BFGS: 1110 13:23:03 -2724.195281 21.153512 BFGS: 1111 13:23:04 -2724.919785 16.173925 BFGS: 1112 13:23:04 -2726.041417 14.134530 BFGS: 1113 13:23:04 -2726.762165 14.206116 BFGS: 1114 13:23:05 -2727.730240 13.615729 BFGS: 1115 13:23:05 -2728.311599 12.453108 BFGS: 1116 13:23:05 -2728.874822 11.975354 BFGS: 1117 13:23:06 -2729.344271 11.751513 BFGS: 1118 13:23:06 -2729.575718 11.479949 BFGS: 1119 13:23:07 -2729.869269 11.806411 BFGS: 1120 13:23:08 -2730.179659 11.058565 BFGS: 1121 13:23:08 -2730.539494 9.896510 BFGS: 1122 13:23:09 -2730.858631 8.934179 BFGS: 1123 13:23:10 -2731.041259 8.238721 BFGS: 1124 13:23:10 -2731.137630 8.396293 BFGS: 1125 13:23:11 -2731.190929 8.412953 BFGS: 1126 13:23:12 -2731.221559 8.543484 BFGS: 1127 13:23:13 -2731.240138 8.604537 BFGS: 1128 13:23:13 -2731.263007 8.666130 BFGS: 1129 13:23:14 -2731.296307 8.751441 BFGS: 1130 13:23:14 -2731.352519 8.896541 BFGS: 1131 13:23:14 -2731.448793 9.180881 BFGS: 1132 13:23:15 -2731.623082 9.687189 BFGS: 1133 13:23:15 -2731.931901 10.535400 BFGS: 1134 13:23:16 -2732.430259 11.445235 BFGS: 1135 13:23:16 -2733.021675 11.676126 BFGS: 1136 13:23:16 -2733.567851 11.941272 BFGS: 1137 13:23:17 -2734.084278 11.210406 BFGS: 1138 13:23:17 -2734.457740 11.195433 BFGS: 1139 13:23:18 -2734.741206 9.452195 BFGS: 1140 13:23:18 -2734.926649 10.321998 BFGS: 1141 13:23:19 -2735.007079 10.172957 BFGS: 1142 13:23:20 -2735.030133 10.437853 BFGS: 1143 13:23:20 -2735.042455 10.594944 BFGS: 1144 13:23:20 -2735.058323 10.679964 BFGS: 1145 13:23:21 -2735.086121 10.651797 BFGS: 1146 13:23:21 -2735.143826 10.432475 BFGS: 1147 13:23:22 -2735.265603 9.894493 BFGS: 1148 13:23:22 -2735.520255 8.901060 BFGS: 1149 13:23:23 -2736.022490 8.468615 BFGS: 1150 13:23:23 -2736.883953 9.396989 BFGS: 1151 13:23:24 -2738.046131 11.089978 BFGS: 1152 13:23:24 -2739.109885 12.010216 BFGS: 1153 13:23:25 -2739.665484 12.245127 BFGS: 1154 13:23:25 -2739.843103 12.463593 BFGS: 1155 13:23:26 -2739.876744 12.805662 BFGS: 1156 13:23:26 -2739.888214 13.043371 BFGS: 1157 13:23:27 -2739.897880 13.259678 BFGS: 1158 13:23:27 -2739.910478 13.372159 BFGS: 1159 13:23:28 -2739.970682 13.596152 BFGS: 1160 13:23:28 -2740.054456 13.673228 BFGS: 1161 13:23:29 -2740.290573 13.385803 BFGS: 1162 13:23:29 -2740.768639 12.406893 BFGS: 1163 13:23:30 -2741.728061 10.004402 BFGS: 1164 13:23:31 -2743.126807 10.800024 BFGS: 1165 13:23:31 -2744.412445 10.547444 BFGS: 1166 13:23:32 -2744.948657 8.889710 BFGS: 1167 13:23:32 -2745.040142 8.835515 BFGS: 1168 13:23:33 -2745.060241 8.897768 BFGS: 1169 13:23:33 -2745.065679 8.984172 BFGS: 1170 13:23:34 -2745.070164 8.989972 BFGS: 1171 13:23:34 -2745.073965 9.054187 BFGS: 1172 13:23:36 -2745.083623 9.129114 BFGS: 1173 13:23:36 -2745.105325 9.242245 BFGS: 1174 13:23:37 -2745.164197 9.420823 BFGS: 1175 13:23:37 -2745.308479 9.654827 BFGS: 1176 13:23:38 -2745.658629 9.941389 BFGS: 1177 13:23:38 -2746.201596 9.876756 BFGS: 1178 13:23:39 -2746.828217 9.400954 BFGS: 1179 13:23:39 -2747.513103 8.498290 BFGS: 1180 13:23:40 -2748.225170 7.479751 BFGS: 1181 13:23:40 -2748.894766 5.719178 BFGS: 1182 13:23:41 -2749.428730 3.051830 BFGS: 1183 13:23:41 -2749.589671 1.509962 BFGS: 1184 13:23:42 -2749.611715 1.562132 BFGS: 1185 13:23:43 -2749.617271 1.628261 BFGS: 1186 13:23:43 -2749.619619 1.494547 BFGS: 1187 13:23:43 -2749.620047 1.420850 BFGS: 1188 13:23:44 -2749.620314 1.440407 BFGS: 1189 13:23:44 -2749.620446 1.464039 BFGS: 1190 13:23:45 -2749.620498 1.473838 BFGS: 1191 13:23:45 -2749.620530 1.493652 BFGS: 1192 13:23:46 -2749.620544 1.498993 BFGS: 1193 13:23:46 -2749.620594 1.515564 BFGS: 1194 13:23:47 -2749.620695 1.539364 BFGS: 1195 13:23:47 -2749.620944 1.571849 BFGS: 1196 13:23:48 -2749.621567 1.623753 BFGS: 1197 13:23:48 -2749.623153 1.686912 BFGS: 1198 13:23:49 -2749.627058 1.760019 BFGS: 1199 13:23:49 -2749.635904 1.764031 BFGS: 1200 13:23:50 -2749.652161 1.605846 BFGS: 1201 13:23:50 -2749.671445 1.759557 BFGS: 1202 13:23:51 -2749.682497 1.845286 BFGS: 1203 13:23:51 -2749.684845 1.847229 BFGS: 1204 13:23:52 -2749.684997 1.825671 BFGS: 1205 13:23:52 -2749.685003 1.824858 BFGS: 1206 13:23:53 -2749.685005 1.823084 BFGS: 1207 13:23:53 -2749.685008 1.819331 BFGS: 1208 13:23:54 -2749.685011 1.817472 BFGS: 1209 13:23:54 -2749.685022 1.813433 BFGS: 1210 13:23:55 -2749.685043 1.808615 BFGS: 1211 13:23:55 -2749.685102 1.800850 BFGS: 1212 13:23:56 -2749.685251 1.789081 BFGS: 1213 13:23:56 -2749.685638 1.770216 BFGS: 1214 13:23:57 -2749.686640 1.739528 BFGS: 1215 13:23:57 -2749.689235 1.688740 BFGS: 1216 13:23:58 -2749.695874 1.603517 BFGS: 1217 13:23:58 -2749.712432 1.545543 BFGS: 1218 13:23:58 -2749.750636 1.850268 BFGS: 1219 13:23:59 -2749.822057 2.061168 BFGS: 1220 13:23:59 -2749.918431 1.766583 BFGS: 1221 13:24:00 -2749.982706 0.913316 BFGS: 1222 13:24:00 -2749.999381 0.233599 BFGS: 1223 13:24:01 -2750.000739 0.044005 BFGS: 1224 13:24:01 -2750.000793 0.022112 BFGS: 1225 13:24:02 -2750.000804 0.007210 BFGS: 1226 13:24:03 -2750.000806 0.003194 BFGS: 1227 13:24:03 -2750.000806 0.000452 BFGS: 1228 13:24:04 -2750.000806 0.000201 BFGS: 1229 13:24:04 -2750.000806 0.000044 BFGS: 1230 13:24:05 -2750.000806 0.000011 BFGS: 1231 13:24:05 -2750.000806 0.000004 BFGS: 1232 13:24:06 -2750.000806 0.000001 BFGS: 1233 13:24:06 -2750.000806 0.000001 BFGS: 1234 13:24:07 -2750.000806 0.000000 BFGS: 1235 13:24:07 -2750.000806 0.000000 BFGS: 1236 13:24:08 -2750.000806 0.000000 BFGS: 1237 13:24:09 -2750.000806 0.000000 BFGS: 1238 13:24:09 -2750.000806 0.000000 BFGS: 1239 13:24:10 -2750.000806 0.000000 Minimization converged after 1239 steps. Maximum force component: 1.4756035785412278e-08 eV/Angstrom Maximum stress component: 6.747686107242123e-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', 'N', 'N', 'N', 'N', '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 = [[0.5531268 0.24057257 0.28073723] [0.9468732 0.75942743 0.78073723] [0.4468732 0.74057257 0.21926277] [0.0531268 0.25942743 0.71926277] [0.56107856 0.46657462 0.42360369] [0.93892144 0.53342538 0.92360369] [0.43892144 0.96657462 0.07639631] [0.06107856 0.03342538 0.57639631] [0.84153259 0.69549841 0.55277389] [0.65846741 0.30450159 0.05277389] [0.15846741 0.19549841 0.94722611] [0.34153259 0.80450159 0.44722611] [0.07989715 0.05341777 0.3359394 ] [0.42010285 0.94658223 0.8359394 ] [0.92010285 0.55341777 0.1640606 ] [0.57989715 0.44658223 0.6640606 ] [0.43102199 0.47604289 0.19051932] [0.06897801 0.52395711 0.69051932] [0.56897801 0.97604289 0.30948068] [0.93102199 0.02395711 0.80948068] [0.36819535 0.36264106 0.55360575] [0.13180465 0.63735894 0.05360575] [0.63180465 0.86264106 0.94639425] [0.86819535 0.13735894 0.44639425] [0.74531277 0.60037318 0.35933659] [0.75468723 0.39962682 0.85933659] [0.25468723 0.10037318 0.14066341] [0.24531277 0.89962682 0.64066341] [0.40290838 0.28736334 0.94264609] [0.09709162 0.71263666 0.44264609] [0.59709162 0.78736334 0.55735391] [0.90290838 0.21263666 0.05735391] [0.79467602 0.38200671 0.51048051] [0.70532398 0.61799329 0.01048051] [0.20532398 0.88200671 0.98951949] [0.29467602 0.11799329 0.48951949] [0.3966284 0.58670057 0.51221552] [0.1033716 0.41329943 0.01221552] [0.6033716 0.08670057 0.98778448] [0.8966284 0.91329943 0.48778448] [0.09374942 0.49805607 0.34578617] [0.40625058 0.50194393 0.84578617] [0.90625058 0.99805607 0.15421383] [0.59374942 0.00194393 0.65421383] [0.70006678 0.58832971 0.68615718] [0.79993322 0.41167029 0.18615718] [0.29993322 0.08832971 0.81384282] [0.20006678 0.91167029 0.31384282] [0.62991933 0.21156739 0.69489927] [0.87008067 0.78843261 0.19489927] [0.37008067 0.71156739 0.80510073] [0.12991933 0.28843261 0.30510073]] cellpar = Cell([3.3889825309829518, 5.7362131686792575, 3.845205001592429]) forces = [[-2.06543912e-09 -5.91474107e-09 -3.97150306e-09] [ 2.06543912e-09 5.91474107e-09 -3.97150306e-09] [ 2.06543912e-09 -5.91474107e-09 3.97150306e-09] [-2.06543912e-09 5.91474107e-09 3.97150306e-09] [ 4.07194272e-09 4.06728550e-09 -1.08403935e-09] [-4.07194272e-09 -4.06728550e-09 -1.08403935e-09] [-4.07194272e-09 4.06728550e-09 1.08403935e-09] [ 4.07194272e-09 -4.06728550e-09 1.08403935e-09] [ 1.59475987e-09 2.84513654e-09 5.34038465e-09] [-1.59475987e-09 -2.84513654e-09 5.34038465e-09] [-1.59475987e-09 2.84513654e-09 -5.34038465e-09] [ 1.59475987e-09 -2.84513654e-09 -5.34038465e-09] [-7.79889895e-09 -7.91772231e-10 3.31135933e-09] [ 7.79889895e-09 7.91772231e-10 3.31135933e-09] [ 7.79889895e-09 -7.91772231e-10 -3.31135933e-09] [-7.79889895e-09 7.91772231e-10 -3.31135933e-09] [-3.38135849e-10 4.91903977e-09 -4.17101640e-10] [ 3.38135849e-10 -4.91903977e-09 -4.17101640e-10] [ 3.38135849e-10 4.91903977e-09 4.17101640e-10] [-3.38135849e-10 -4.91903977e-09 4.17101640e-10] [-3.65529243e-09 1.04923799e-09 3.03751674e-09] [ 3.65529243e-09 -1.04923799e-09 3.03751674e-09] [ 3.65529243e-09 1.04923799e-09 -3.03751674e-09] [-3.65529243e-09 -1.04923799e-09 -3.03751674e-09] [-1.47560358e-08 -3.63982145e-09 3.29223772e-10] [ 1.47560358e-08 3.63982145e-09 3.29223772e-10] [ 1.47560358e-08 -3.63982145e-09 -3.29223772e-10] [-1.47560358e-08 3.63982145e-09 -3.29223772e-10] [ 5.46423634e-10 -3.24688134e-09 3.38650764e-09] [-5.46423634e-10 3.24688134e-09 3.38650764e-09] [-5.46423634e-10 -3.24688134e-09 -3.38650764e-09] [ 5.46423634e-10 3.24688134e-09 -3.38650764e-09] [ 3.00786212e-09 -2.96161458e-11 -5.90265894e-10] [-3.00786212e-09 2.96161458e-11 -5.90265894e-10] [-3.00786212e-09 -2.96161458e-11 5.90265894e-10] [ 3.00786212e-09 2.96161458e-11 5.90265894e-10] [ 1.71983371e-09 -1.21835933e-09 -1.30543916e-09] [-1.71983371e-09 1.21835933e-09 -1.30543916e-09] [-1.71983371e-09 -1.21835933e-09 1.30543916e-09] [ 1.71983371e-09 1.21835933e-09 1.30543916e-09] [ 1.39231829e-09 9.66510034e-10 -2.98960614e-10] [-1.39231829e-09 -9.66510034e-10 -2.98960614e-10] [-1.39231829e-09 9.66510034e-10 2.98960614e-10] [ 1.39231829e-09 -9.66510034e-10 2.98960614e-10] [ 2.37359490e-09 -4.50375693e-10 2.84863524e-09] [-2.37359490e-09 4.50375693e-10 2.84863524e-09] [-2.37359490e-09 -4.50375693e-10 -2.84863524e-09] [ 2.37359490e-09 4.50375693e-10 -2.84863524e-09] [ 2.18402550e-09 -5.67339153e-09 -4.64001624e-09] [-2.18402550e-09 5.67339153e-09 -4.64001624e-09] [-2.18402550e-09 -5.67339153e-09 4.64001624e-09] [ 2.18402550e-09 5.67339153e-09 4.64001624e-09]] stress = [ 3.13226714e-10 6.74768611e-10 -3.04080789e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -52.88463088996583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0