element(s): ['C', 'H', 'O', 'P'] AFLOW prototype label: A4B12C3D2_mC84_15_2f_6f_ef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3128', '1.0750289', '1.5509455', '110.1774', '0.52697122', '0.2901235', '0.9616213', '0.045194603', '0.69019916', '0.66725447', '0.18312975', '0.22686969', '0.87619178', '0.078959874', '0.19526501', '0.011141347', '0.9711559', '0.3941435', '0.91111836', '0.023033215', '0.58778049', '0.70995715', '0.1101416', '0.64359187', '0.56992904', '0.21643736', '0.73253834', '0.75412697', '0.24672233', '0.95185716', '0.73782623', '0.10200724', '0.36715425', '0.11313986', '0.14109676'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'P'] representative atom coordinates = [[0.2901235 0.9616213 0.0451946 ] [0.69019916 0.66725447 0.18312975] [0.22686969 0.87619178 0.07895987] [0.19526501 0.01114135 0.9711559 ] [0.3941435 0.91111836 0.02303321] [0.58778049 0.70995715 0.1101416 ] [0.14359187 0.06992904 0.21643736] [0.73253834 0.75412697 0.24672233] [0. 0.52697122 0.25 ] [0.45185716 0.23782623 0.10200724] [0.36715425 0.11313986 0.14109676]] spacegroup = 15 cell = [[8.3128, 0, 0], [0, 8.9365, 0], [-4.4470530814434, 0, 12.101464051131]] ========================================= Step Time Energy fmax BFGS: 0 04:01:40 -385.962181 135.686047 BFGS: 1 04:01:41 -446.638194 39.749298 BFGS: 2 04:01:42 -460.716685 34.642940 BFGS: 3 04:01:45 -466.291872 23.815556 BFGS: 4 04:01:46 -471.438282 11.943324 BFGS: 5 04:01:48 -469.408642 22.810199 BFGS: 6 04:01:51 -471.712516 26.299670 BFGS: 7 04:01:55 -469.044032 26.923034 BFGS: 8 04:01:57 -470.734121 17.477561 BFGS: 9 04:01:58 -475.467715 10.948636 BFGS: 10 04:02:00 -471.839926 26.326220 BFGS: 11 04:02:02 -474.871292 14.479716 BFGS: 12 04:02:04 -469.053194 35.526608 BFGS: 13 04:02:06 -469.549100 39.130438 BFGS: 14 04:02:08 -481.531987 9.219407 BFGS: 15 04:02:10 -485.917161 8.409969 BFGS: 16 04:02:11 -490.211021 6.072059 BFGS: 17 04:02:15 -494.585815 8.019904 BFGS: 18 04:02:18 -501.024786 7.732146 BFGS: 19 04:02:23 -509.882412 7.813797 BFGS: 20 04:02:27 -520.254500 9.579404 BFGS: 21 04:02:31 -532.789282 10.977838 BFGS: 22 04:02:35 -540.109640 12.828068 BFGS: 23 04:02:38 -555.303427 11.833014 BFGS: 24 04:02:42 -568.390741 11.246055 BFGS: 25 04:02:44 -580.218296 10.094389 BFGS: 26 04:02:45 -590.390594 12.049214 BFGS: 27 04:02:47 -599.587536 13.898562 BFGS: 28 04:02:48 -606.903198 14.328077 BFGS: 29 04:02:49 -612.822780 12.924776 BFGS: 30 04:02:50 -618.188951 12.180601 BFGS: 31 04:02:54 -623.454390 9.509934 BFGS: 32 04:02:55 -627.013950 9.565994 BFGS: 33 04:02:55 -630.801422 11.265815 BFGS: 34 04:02:56 -634.770840 12.701594 BFGS: 35 04:02:58 -638.693220 13.552201 BFGS: 36 04:02:59 -642.510835 12.507973 BFGS: 37 04:03:00 -646.297233 11.437909 BFGS: 38 04:03:01 -648.277149 10.906313 BFGS: 39 04:03:01 -649.625540 11.907755 BFGS: 40 04:03:02 -651.443325 10.214927 BFGS: 41 04:03:03 -653.008448 5.495424 BFGS: 42 04:03:04 -654.973444 7.073891 BFGS: 43 04:03:05 -656.851723 7.764756 BFGS: 44 04:03:05 -658.819154 9.838019 BFGS: 45 04:03:06 -660.995135 10.846676 BFGS: 46 04:03:07 -663.313144 12.770899 BFGS: 47 04:03:08 -665.758796 15.169167 BFGS: 48 04:03:09 -668.215474 18.822651 BFGS: 49 04:03:10 -670.753694 23.243051 BFGS: 50 04:03:10 -673.888745 27.982862 BFGS: 51 04:03:11 -676.922322 26.889317 BFGS: 52 04:03:14 -678.819522 23.471415 BFGS: 53 04:03:18 -681.657862 23.827969 BFGS: 54 04:03:21 -684.538946 22.910547 BFGS: 55 04:03:25 -687.040492 20.530738 BFGS: 56 04:03:28 -694.862655 18.503775 BFGS: 57 04:03:35 -702.773210 25.436281 BFGS: 58 04:03:40 -711.159017 32.949257 BFGS: 59 04:03:45 -720.937429 42.736923 BFGS: 60 04:03:48 -726.729524 47.273914 BFGS: 61 04:03:50 -733.416128 47.805866 BFGS: 62 04:03:55 -739.944110 48.153482 BFGS: 63 04:03:59 -746.640570 48.224053 BFGS: 64 04:04:02 -753.749737 47.165036 BFGS: 65 04:04:05 -761.450561 45.385617 BFGS: 66 04:04:07 -768.979611 42.952709 BFGS: 67 04:04:09 -776.147840 40.443123 BFGS: 68 04:04:13 -782.590018 36.635220 BFGS: 69 04:04:16 -790.529533 34.270918 BFGS: 70 04:04:18 -798.670807 32.957184 BFGS: 71 04:04:22 -806.335879 32.012127 BFGS: 72 04:04:25 -813.241466 30.667715 BFGS: 73 04:04:28 -819.462858 29.305161 BFGS: 74 04:04:31 -824.567492 28.690454 BFGS: 75 04:04:32 -829.735191 27.783113 BFGS: 76 04:04:35 -834.360389 26.515971 BFGS: 77 04:04:37 -839.318054 25.012754 BFGS: 78 04:04:41 -844.283152 23.323818 BFGS: 79 04:04:44 -849.251338 22.229631 BFGS: 80 04:04:48 -854.087491 22.035120 BFGS: 81 04:04:52 -858.741005 21.839225 BFGS: 82 04:04:53 -863.276204 21.612963 BFGS: 83 04:04:56 -867.704594 21.356367 BFGS: 84 04:04:58 -872.111634 21.089171 BFGS: 85 04:05:01 -876.288564 20.874141 BFGS: 86 04:05:03 -880.354238 20.701418 BFGS: 87 04:05:06 -884.057494 20.592526 BFGS: 88 04:05:10 -887.314354 20.506834 BFGS: 89 04:05:13 -890.084962 20.453781 BFGS: 90 04:05:14 -892.532629 20.403975 BFGS: 91 04:05:15 -894.732537 20.348731 BFGS: 92 04:05:20 -896.718080 20.298558 BFGS: 93 04:05:24 -898.618322 20.220828 BFGS: 94 04:05:27 -900.375626 20.151562 BFGS: 95 04:05:29 -902.083927 20.062624 BFGS: 96 04:05:30 -903.711241 19.975248 BFGS: 97 04:05:31 -905.298150 19.880502 BFGS: 98 04:05:32 -906.835894 19.788139 BFGS: 99 04:05:32 -908.341813 19.695057 BFGS: 100 04:05:33 -909.816326 19.615567 BFGS: 101 04:05:34 -911.271776 19.550379 BFGS: 102 04:05:35 -912.711388 19.506041 BFGS: 103 04:05:36 -914.146442 19.487049 BFGS: 104 04:05:39 -915.579690 19.495168 BFGS: 105 04:05:42 -917.013040 19.525950 BFGS: 106 04:05:45 -918.443747 19.703840 BFGS: 107 04:05:48 -919.854126 20.033287 BFGS: 108 04:05:50 -921.318354 20.296161 BFGS: 109 04:05:53 -922.773048 20.546298 BFGS: 110 04:05:55 -924.154659 20.846283 BFGS: 111 04:05:57 -925.455114 21.118935 BFGS: 112 04:05:59 -926.668632 21.402889 BFGS: 113 04:06:02 -927.827779 21.627811 BFGS: 114 04:06:05 -928.946715 21.849349 BFGS: 115 04:06:09 -930.045853 22.043881 BFGS: 116 04:06:11 -931.133174 22.231247 BFGS: 117 04:06:14 -932.216792 22.406076 BFGS: 118 04:06:18 -933.300480 22.554612 BFGS: 119 04:06:21 -934.385293 22.526920 BFGS: 120 04:06:24 -935.451218 22.506800 BFGS: 121 04:06:29 -936.576047 22.305693 BFGS: 122 04:06:34 -937.712102 22.199881 BFGS: 123 04:06:37 -938.885243 22.018733 BFGS: 124 04:06:40 -940.093002 21.829787 BFGS: 125 04:06:42 -941.357227 21.561782 BFGS: 126 04:06:49 -942.696602 21.195815 BFGS: 127 04:06:53 -944.141729 20.659388 BFGS: 128 04:06:56 -945.705762 19.903604 BFGS: 129 04:06:59 -947.382080 18.886227 BFGS: 130 04:07:03 -949.198640 17.699386 BFGS: 131 04:07:05 -951.176019 17.080365 BFGS: 132 04:07:07 -953.402061 16.313138 BFGS: 133 04:07:07 -955.861607 15.871769 BFGS: 134 04:07:08 -958.710902 15.101811 BFGS: 135 04:07:11 -962.202702 14.615483 BFGS: 136 04:07:16 -969.350523 18.877244 BFGS: 137 04:07:18 -979.475154 17.774304 BFGS: 138 04:07:25 -979.784505 37.969299 BFGS: 139 04:07:28 -985.170942 19.221901 BFGS: 140 04:07:30 -988.224005 16.364500 BFGS: 141 04:07:33 -990.749706 14.230048 BFGS: 142 04:07:35 -992.843479 13.452067 BFGS: 143 04:07:39 -994.825392 12.705774 BFGS: 144 04:07:43 -996.645036 11.744827 BFGS: 145 04:07:46 -998.371765 11.180148 BFGS: 146 04:07:49 -999.938770 11.060819 BFGS: 147 04:07:53 -1001.445924 10.561572 BFGS: 148 04:07:56 -1002.806892 10.450753 BFGS: 149 04:08:00 -1004.158987 9.848645 BFGS: 150 04:08:04 -1005.434202 9.577494 BFGS: 151 04:08:06 -1006.699695 9.175107 BFGS: 152 04:08:11 -1007.949194 8.841243 BFGS: 153 04:08:15 -1009.195203 8.496157 BFGS: 154 04:08:17 -1010.437523 8.163055 BFGS: 155 04:08:22 -1011.678500 7.827093 BFGS: 156 04:08:25 -1012.915572 7.473748 BFGS: 157 04:08:29 -1014.145181 7.109054 BFGS: 158 04:08:34 -1015.355568 6.719256 BFGS: 159 04:08:37 -1016.555649 6.308172 BFGS: 160 04:08:41 -1017.750853 6.250335 BFGS: 161 04:08:47 -1018.925392 6.535768 BFGS: 162 04:08:57 -1020.075794 6.802382 BFGS: 163 04:08:59 -1021.195546 7.054041 BFGS: 164 04:09:03 -1022.283378 7.291542 BFGS: 165 04:09:06 -1023.338157 7.517896 BFGS: 166 04:09:08 -1024.360639 7.735286 BFGS: 167 04:09:09 -1025.350997 7.944002 BFGS: 168 04:09:15 -1026.313210 8.144242 BFGS: 169 04:09:21 -1027.251005 8.338282 BFGS: 170 04:09:25 -1028.161399 8.527252 BFGS: 171 04:09:28 -1029.049192 8.706131 BFGS: 172 04:09:33 -1029.917246 9.001979 BFGS: 173 04:09:37 -1030.773994 9.358431 BFGS: 174 04:09:44 -1031.627618 9.703730 BFGS: 175 04:09:48 -1032.516490 10.033000 BFGS: 176 04:09:52 -1033.479951 10.376295 BFGS: 177 04:09:55 -1034.594109 10.717690 BFGS: 178 04:09:58 -1035.977733 11.106948 BFGS: 179 04:10:04 -1037.825405 11.552991 BFGS: 180 04:10:11 -1040.503368 12.146649 BFGS: 181 04:10:19 -1044.806133 12.920927 BFGS: 182 04:10:23 -1050.729575 14.211554 BFGS: 183 04:10:27 -1057.192528 15.441843 BFGS: 184 04:10:33 -1064.074891 16.439268 BFGS: 185 04:10:39 -1071.096570 18.192282 BFGS: 186 04:10:43 -1077.776436 19.632037 BFGS: 187 04:10:47 -1083.604419 20.405335 BFGS: 188 04:10:51 -1089.322592 20.205869 BFGS: 189 04:10:57 -1096.321023 18.479391 BFGS: 190 04:11:00 -1101.503405 18.043144 BFGS: 191 04:11:02 -1105.652398 17.726106 BFGS: 192 04:11:03 -1109.394531 17.168387 BFGS: 193 04:11:06 -1113.223595 16.932074 BFGS: 194 04:11:10 -1118.194391 16.856280 BFGS: 195 04:11:18 -1123.856205 16.329256 BFGS: 196 04:11:24 -1128.040697 16.917688 BFGS: 197 04:11:27 -1132.500006 19.569156 BFGS: 198 04:11:31 -1137.551201 20.105268 BFGS: 199 04:11:35 -1141.668431 23.433316 BFGS: 200 04:11:39 -1145.676863 25.169828 BFGS: 201 04:11:43 -1149.611262 27.477488 BFGS: 202 04:11:47 -1153.694364 29.186643 BFGS: 203 04:11:50 -1158.415609 31.006080 BFGS: 204 04:11:52 -1161.893777 30.624583 BFGS: 205 04:11:53 -1164.692147 29.534056 BFGS: 206 04:11:56 -1167.282237 28.268109 BFGS: 207 04:11:58 -1169.787836 27.063498 BFGS: 208 04:12:02 -1172.260110 25.717498 BFGS: 209 04:12:04 -1174.727523 24.117905 BFGS: 210 04:12:09 -1177.184969 21.795353 BFGS: 211 04:12:13 -1179.599844 19.631250 BFGS: 212 04:12:17 -1181.857873 16.753412 BFGS: 213 04:12:19 -1183.862184 15.965121 BFGS: 214 04:12:24 -1185.806134 15.681683 BFGS: 215 04:12:29 -1187.663428 15.489474 BFGS: 216 04:12:35 -1189.488176 15.271137 BFGS: 217 04:12:39 -1191.295046 15.056822 BFGS: 218 04:12:41 -1193.099323 14.826550 BFGS: 219 04:12:43 -1194.893947 14.880073 BFGS: 220 04:12:46 -1196.718158 15.235120 BFGS: 221 04:12:49 -1198.587952 15.635780 BFGS: 222 04:12:54 -1200.502173 16.062945 BFGS: 223 04:12:59 -1202.439252 17.270730 BFGS: 224 04:13:03 -1204.354996 19.374919 BFGS: 225 04:13:07 -1206.205095 21.580686 BFGS: 226 04:13:14 -1207.963884 23.753642 BFGS: 227 04:13:18 -1209.629590 25.775673 BFGS: 228 04:13:25 -1211.223715 27.530457 BFGS: 229 04:13:31 -1212.795684 28.897896 BFGS: 230 04:13:38 -1214.433019 29.745475 BFGS: 231 04:13:44 -1216.208211 30.010091 BFGS: 232 04:13:48 -1218.096978 29.851924 BFGS: 233 04:13:53 -1220.063084 29.481284 BFGS: 234 04:13:56 -1222.059304 29.069952 BFGS: 235 04:14:00 -1224.082506 28.673724 BFGS: 236 04:14:03 -1226.107846 28.347155 BFGS: 237 04:14:04 -1228.147476 28.045318 BFGS: 238 04:14:09 -1230.183124 27.786331 BFGS: 239 04:14:15 -1232.231166 27.488613 BFGS: 240 04:14:18 -1234.267371 27.178436 BFGS: 241 04:14:22 -1236.307054 26.737488 BFGS: 242 04:14:25 -1238.300742 26.226121 BFGS: 243 04:14:27 -1240.252170 25.464043 BFGS: 244 04:14:32 -1242.061883 24.616269 BFGS: 245 04:14:36 -1243.768271 23.470770 BFGS: 246 04:14:41 -1245.309857 22.365123 BFGS: 247 04:14:43 -1246.789382 21.033645 BFGS: 248 04:14:44 -1248.163012 19.857746 BFGS: 249 04:14:45 -1249.517384 18.493223 BFGS: 250 04:14:46 -1250.806308 17.318726 BFGS: 251 04:14:51 -1252.086694 15.954654 BFGS: 252 04:14:55 -1253.315900 14.814830 BFGS: 253 04:14:59 -1254.536527 13.449971 BFGS: 254 04:15:02 -1255.706447 12.374763 BFGS: 255 04:15:05 -1256.865308 11.036793 BFGS: 256 04:15:07 -1257.973113 10.033776 BFGS: 257 04:15:08 -1259.067135 9.138687 BFGS: 258 04:15:09 -1260.115125 8.866913 BFGS: 259 04:15:12 -1261.145022 8.944706 BFGS: 260 04:15:14 -1262.138498 8.823140 BFGS: 261 04:15:17 -1263.111249 8.804040 BFGS: 262 04:15:22 -1264.056713 8.679080 BFGS: 263 04:15:28 -1264.982859 8.581724 BFGS: 264 04:15:33 -1265.888291 8.437267 BFGS: 265 04:15:40 -1266.776863 8.295613 BFGS: 266 04:15:45 -1267.649027 8.137326 BFGS: 267 04:15:52 -1268.506325 7.983126 BFGS: 268 04:15:58 -1269.348994 7.832321 BFGS: 269 04:16:04 -1270.177094 7.808393 BFGS: 270 04:16:10 -1270.990527 7.976542 BFGS: 271 04:16:15 -1271.792102 8.187486 BFGS: 272 04:16:21 -1272.557368 8.506053 BFGS: 273 04:16:27 -1273.298668 8.844434 BFGS: 274 04:16:33 -1274.014658 9.247992 BFGS: 275 04:16:40 -1274.720094 9.643884 BFGS: 276 04:16:40 -1275.405607 10.093956 BFGS: 277 04:16:42 -1276.091596 10.573316 BFGS: 278 04:16:45 -1276.748744 11.089750 BFGS: 279 04:16:48 -1277.299303 12.197973 BFGS: 280 04:16:50 -1278.049301 12.524569 BFGS: 281 04:16:51 -1278.778213 12.959125 BFGS: 282 04:16:52 -1279.539226 13.296117 BFGS: 283 04:16:53 -1280.290916 13.889116 BFGS: 284 04:16:54 -1281.065684 14.712154 BFGS: 285 04:16:55 -1281.911435 16.349721 BFGS: 286 04:16:56 -1282.930141 16.050738 BFGS: 287 04:16:56 -1283.984681 16.797536 BFGS: 288 04:16:57 -1285.111181 17.532567 BFGS: 289 04:16:58 -1286.272487 18.159508 BFGS: 290 04:16:59 -1287.442017 18.897386 BFGS: 291 04:16:59 -1288.605152 19.985966 BFGS: 292 04:17:00 -1289.756096 20.997061 BFGS: 293 04:17:05 -1290.893688 21.929964 BFGS: 294 04:17:10 -1292.019305 22.743662 BFGS: 295 04:17:15 -1293.133051 23.445994 BFGS: 296 04:17:18 -1294.236822 24.003487 BFGS: 297 04:17:22 -1295.330513 24.423699 BFGS: 298 04:17:26 -1296.413780 24.686692 BFGS: 299 04:17:31 -1297.485799 24.801915 BFGS: 300 04:17:33 -1298.545999 24.761182 BFGS: 301 04:17:35 -1299.592737 24.585419 BFGS: 302 04:17:39 -1300.626095 24.278620 BFGS: 303 04:17:45 -1301.646199 23.867233 BFGS: 304 04:17:50 -1302.654130 23.363622 BFGS: 305 04:17:55 -1303.651099 22.795367 BFGS: 306 04:18:00 -1304.639218 22.174124 BFGS: 307 04:18:06 -1305.620158 21.519052 BFGS: 308 04:18:07 -1306.595920 20.842713 BFGS: 309 04:18:08 -1307.566598 20.147809 BFGS: 310 04:18:10 -1308.536363 19.449296 BFGS: 311 04:18:13 -1309.503173 18.739585 BFGS: 312 04:18:17 -1310.472281 18.044312 BFGS: 313 04:18:21 -1311.438943 17.333819 BFGS: 314 04:18:26 -1312.412172 16.662514 BFGS: 315 04:18:30 -1313.380867 15.955524 BFGS: 316 04:18:33 -1314.361876 15.335787 BFGS: 317 04:18:35 -1315.333927 15.137664 BFGS: 318 04:18:41 -1316.322632 14.809303 BFGS: 319 04:18:46 -1317.302974 15.002691 BFGS: 320 04:18:50 -1318.298696 14.789585 BFGS: 321 04:18:55 -1319.294660 14.830550 BFGS: 322 04:19:00 -1320.300935 14.698870 BFGS: 323 04:19:06 -1321.312360 14.610095 BFGS: 324 04:19:11 -1322.328005 14.465617 BFGS: 325 04:19:15 -1323.347938 14.263253 BFGS: 326 04:19:20 -1324.366145 14.054468 BFGS: 327 04:19:25 -1325.385362 13.748818 BFGS: 328 04:19:27 -1326.396018 13.460249 BFGS: 329 04:19:38 -1327.403732 13.057513 BFGS: 330 04:19:42 -1328.396072 12.696484 BFGS: 331 04:19:44 -1329.382690 12.214123 BFGS: 332 04:19:49 -1330.347237 11.798291 BFGS: 333 04:19:53 -1331.306191 11.252912 BFGS: 334 04:19:55 -1332.235273 10.814172 BFGS: 335 04:19:59 -1333.162466 10.965417 BFGS: 336 04:20:03 -1334.052026 11.214162 BFGS: 337 04:20:07 -1334.943512 11.478964 BFGS: 338 04:20:11 -1335.796221 11.775520 BFGS: 339 04:20:15 -1336.649112 12.065358 BFGS: 340 04:20:18 -1337.470267 12.388548 BFGS: 341 04:20:22 -1338.287553 12.682783 BFGS: 342 04:20:25 -1339.081002 13.020551 BFGS: 343 04:20:30 -1339.868609 13.302662 BFGS: 344 04:20:34 -1340.637052 13.630667 BFGS: 345 04:20:41 -1341.399230 13.893172 BFGS: 346 04:20:42 -1342.145812 14.206898 BFGS: 347 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-2981.298401 14.845758 BFGS: 3267 05:50:17 -2981.577642 14.554580 BFGS: 3268 05:50:18 -2981.877071 14.224803 BFGS: 3269 05:50:18 -2982.206595 13.863030 BFGS: 3270 05:50:20 -2982.571913 13.456305 BFGS: 3271 05:50:21 -2982.984174 12.992559 BFGS: 3272 05:50:23 -2983.456976 12.462384 BFGS: 3273 05:50:24 -2984.009830 11.842222 BFGS: 3274 05:50:25 -2984.679754 11.072625 BFGS: 3275 05:50:26 -2985.553977 10.021898 BFGS: 3276 05:50:27 -2986.346976 9.034058 BFGS: 3277 05:50:29 -2987.065692 8.189168 BFGS: 3278 05:50:30 -2987.746537 7.506676 BFGS: 3279 05:50:32 -2988.220512 7.125979 BFGS: 3280 05:50:33 -2988.598064 6.890770 BFGS: 3281 05:50:35 -2988.920479 6.735666 BFGS: 3282 05:50:37 -2989.204273 6.785808 BFGS: 3283 05:50:38 -2989.456125 7.121691 BFGS: 3284 05:50:40 -2989.680364 7.442151 BFGS: 3285 05:50:41 -2989.880417 7.747986 BFGS: 3286 05:50:42 -2990.057255 8.042433 BFGS: 3287 05:50:43 -2990.211369 8.321199 BFGS: 3288 05:50:44 -2990.344687 8.584993 BFGS: 3289 05:50:46 -2990.457417 8.836154 BFGS: 3290 05:50:47 -2990.551115 9.066703 BFGS: 3291 05:50:48 -2990.626315 9.280577 BFGS: 3292 05:50:50 -2990.685708 9.473313 BFGS: 3293 05:50:52 -2990.731399 9.632138 BFGS: 3294 05:50:52 -2990.768431 9.741547 BFGS: 3295 05:50:53 -2990.802788 9.814791 BFGS: 3296 05:50:54 -2990.841779 9.745387 BFGS: 3297 05:50:55 -2990.895906 9.481951 BFGS: 3298 05:50:57 -2990.942882 8.899752 BFGS: 3299 05:50:59 -2990.967792 8.403667 BFGS: 3300 05:51:00 -2990.978503 8.106520 BFGS: 3301 05:51:02 -2990.987348 7.935399 BFGS: 3302 05:51:03 -2990.998242 7.727898 BFGS: 3303 05:51:05 -2991.020849 7.627381 BFGS: 3304 05:51:07 -2991.045627 7.524672 BFGS: 3305 05:51:09 -2991.072441 7.741148 BFGS: 3306 05:51:10 -2991.094116 7.863379 BFGS: 3307 05:51:12 -2991.124998 8.216078 BFGS: 3308 05:51:13 -2991.185665 8.660511 BFGS: 3309 05:51:15 -2991.304841 9.516359 BFGS: 3310 05:51:16 -2991.510069 10.386567 BFGS: 3311 05:51:18 -2991.806974 11.090463 BFGS: 3312 05:51:20 -2992.127205 10.715994 BFGS: 3313 05:51:21 -2992.393665 9.256830 BFGS: 3314 05:51:22 -2992.584995 7.225777 BFGS: 3315 05:51:23 -2992.679813 7.120799 BFGS: 3316 05:51:23 -2992.727367 7.272339 BFGS: 3317 05:51:25 -2992.745422 7.479623 BFGS: 3318 05:51:26 -2992.754839 7.510535 BFGS: 3319 05:51:28 -2992.761053 7.458133 BFGS: 3320 05:51:29 -2992.764779 7.308735 BFGS: 3321 05:51:30 -2992.767440 7.121938 BFGS: 3322 05:51:31 -2992.769062 6.970813 BFGS: 3323 05:51:32 -2992.770357 6.835057 BFGS: 3324 05:51:34 -2992.771094 6.790072 BFGS: 3325 05:51:35 -2992.771772 6.768790 BFGS: 3326 05:51:37 -2992.772063 6.797908 BFGS: 3327 05:51:39 -2992.772609 6.884575 BFGS: 3328 05:51:41 -2992.772800 6.913818 BFGS: 3329 05:51:42 -2992.772957 6.935052 BFGS: 3330 05:51:44 -2992.773170 6.949509 BFGS: 3331 05:51:45 -2992.773557 6.972420 BFGS: 3332 05:51:46 -2992.774364 7.006720 BFGS: 3333 05:51:48 -2992.776089 7.062884 BFGS: 3334 05:51:50 -2992.779711 7.140256 BFGS: 3335 05:51:52 -2992.786945 7.225963 BFGS: 3336 05:51:53 -2992.800421 7.271731 BFGS: 3337 05:51:55 -2992.823597 7.197009 BFGS: 3338 05:51:56 -2992.862223 6.933174 BFGS: 3339 05:51:58 -2992.924384 7.097196 BFGS: 3340 05:51:59 -2993.036556 7.508096 BFGS: 3341 05:52:00 -2993.249225 7.896509 BFGS: 3342 05:52:02 -2993.666186 8.189217 BFGS: 3343 05:52:03 -2994.116591 8.151927 BFGS: 3344 05:52:04 -2994.578383 7.946305 BFGS: 3345 05:52:05 -2995.045766 7.663216 BFGS: 3346 05:52:08 -2995.507843 7.345562 BFGS: 3347 05:52:09 -2995.968172 7.057002 BFGS: 3348 05:52:11 -2996.420303 6.909220 BFGS: 3349 05:52:13 -2996.860551 6.682501 BFGS: 3350 05:52:15 -2997.285593 6.392209 BFGS: 3351 05:52:16 -2997.686201 6.052773 BFGS: 3352 05:52:17 -2998.065821 5.678989 BFGS: 3353 05:52:18 -2998.425608 5.271448 BFGS: 3354 05:52:19 -2998.759282 4.842365 BFGS: 3355 05:52:20 -2999.066449 4.410421 BFGS: 3356 05:52:21 -2999.341209 3.975948 BFGS: 3357 05:52:23 -2999.589417 3.708945 BFGS: 3358 05:52:23 -2999.806748 3.485198 BFGS: 3359 05:52:24 -2999.992519 3.305559 BFGS: 3360 05:52:24 -3000.146394 3.179427 BFGS: 3361 05:52:25 -3000.267953 3.391918 BFGS: 3362 05:52:26 -3000.356161 3.612996 BFGS: 3363 05:52:28 -3000.410480 3.835020 BFGS: 3364 05:52:29 -3000.432613 4.060981 BFGS: 3365 05:52:30 -3000.436185 4.085544 BFGS: 3366 05:52:31 -3000.458965 4.252615 BFGS: 3367 05:52:33 -3000.480641 4.310089 BFGS: 3368 05:52:34 -3000.533661 4.325932 BFGS: 3369 05:52:35 -3000.617510 4.227902 BFGS: 3370 05:52:37 -3000.772651 3.889738 BFGS: 3371 05:52:39 -3001.013904 3.246715 BFGS: 3372 05:52:40 -3001.324687 2.833972 BFGS: 3373 05:52:41 -3001.567269 2.615549 BFGS: 3374 05:52:42 -3001.655773 2.409153 BFGS: 3375 05:52:43 -3001.680760 2.151772 BFGS: 3376 05:52:44 -3001.689356 2.045942 BFGS: 3377 05:52:45 -3001.691967 2.061268 BFGS: 3378 05:52:46 -3001.692941 2.110518 BFGS: 3379 05:52:47 -3001.693369 2.134684 BFGS: 3380 05:52:49 -3001.693641 2.173736 BFGS: 3381 05:52:50 -3001.693741 2.189615 BFGS: 3382 05:52:52 -3001.693814 2.220124 BFGS: 3383 05:52:54 -3001.693819 2.222273 BFGS: 3384 05:52:56 -3001.693821 2.224676 BFGS: 3385 05:52:58 -3001.693822 2.225290 BFGS: 3386 05:53:00 -3001.693823 2.226152 BFGS: 3387 05:53:03 -3001.693825 2.226546 BFGS: 3388 05:53:05 -3001.693828 2.226999 BFGS: 3389 05:53:06 -3001.693835 2.227353 BFGS: 3390 05:53:07 -3001.693855 2.227681 BFGS: 3391 05:53:08 -3001.693905 2.227966 BFGS: 3392 05:53:09 -3001.694036 2.228257 BFGS: 3393 05:53:11 -3001.694372 2.228794 BFGS: 3394 05:53:13 -3001.695246 2.230168 BFGS: 3395 05:53:14 -3001.697491 2.233903 BFGS: 3396 05:53:16 -3001.703238 2.243063 BFGS: 3397 05:53:17 -3001.717808 2.262754 BFGS: 3398 05:53:19 -3001.753583 2.286486 BFGS: 3399 05:53:20 -3001.835681 2.792162 BFGS: 3400 05:53:21 -3002.025624 3.894341 BFGS: 3401 05:53:22 -3002.289529 4.552998 BFGS: 3402 05:53:24 -3002.478252 4.643556 BFGS: 3403 05:53:26 -3002.652119 4.546959 BFGS: 3404 05:53:26 -3002.814093 4.379420 BFGS: 3405 05:53:28 -3002.965296 4.184753 BFGS: 3406 05:53:30 -3003.104024 3.991985 BFGS: 3407 05:53:32 -3003.229007 3.816199 BFGS: 3408 05:53:34 -3003.337776 4.082226 BFGS: 3409 05:53:36 -3003.433126 4.524869 BFGS: 3410 05:53:37 -3003.507350 4.940034 BFGS: 3411 05:53:38 -3003.567233 5.434507 BFGS: 3412 05:53:38 -3003.605545 5.887572 BFGS: 3413 05:53:40 -3003.624620 6.420362 BFGS: 3414 05:53:41 -3003.628583 6.422650 BFGS: 3415 05:53:42 -3003.639058 6.564768 BFGS: 3416 05:53:43 -3003.644763 6.423832 BFGS: 3417 05:53:44 -3003.653554 6.277325 BFGS: 3418 05:53:46 -3003.667241 6.124218 BFGS: 3419 05:53:48 -3003.696034 5.950560 BFGS: 3420 05:53:48 -3003.765819 5.744975 BFGS: 3421 05:53:50 -3003.900437 5.560515 BFGS: 3422 05:53:50 -3004.177848 5.357736 BFGS: 3423 05:53:51 -3004.680606 5.010241 BFGS: 3424 05:53:51 -3005.522350 4.235307 BFGS: 3425 05:53:52 -3006.315018 3.969398 BFGS: 3426 05:53:53 -3006.819330 3.708781 BFGS: 3427 05:53:54 -3007.179995 3.419435 BFGS: 3428 05:53:57 -3007.481076 3.233142 BFGS: 3429 05:53:59 -3007.703854 3.260413 BFGS: 3430 05:54:00 -3007.900902 3.349892 BFGS: 3431 05:54:01 -3008.031960 3.404805 BFGS: 3432 05:54:03 -3008.142818 3.478454 BFGS: 3433 05:54:04 -3008.210970 3.546619 BFGS: 3434 05:54:05 -3008.257187 3.626076 BFGS: 3435 05:54:07 -3008.279934 3.703572 BFGS: 3436 05:54:08 -3008.288062 3.858368 BFGS: 3437 05:54:09 -3008.291683 3.948735 BFGS: 3438 05:54:10 -3008.293569 4.032088 BFGS: 3439 05:54:11 -3008.294447 4.077178 BFGS: 3440 05:54:12 -3008.295136 4.098871 BFGS: 3441 05:54:14 -3008.295441 4.105002 BFGS: 3442 05:54:16 -3008.295664 4.105405 BFGS: 3443 05:54:17 -3008.295739 4.107635 BFGS: 3444 05:54:18 -3008.295777 4.115132 BFGS: 3445 05:54:19 -3008.295794 4.119890 BFGS: 3446 05:54:21 -3008.295803 4.126113 BFGS: 3447 05:54:22 -3008.295806 4.127873 BFGS: 3448 05:54:23 -3008.295809 4.130291 BFGS: 3449 05:54:25 -3008.295810 4.130316 BFGS: 3450 05:54:27 -3008.295814 4.129859 BFGS: 3451 05:54:29 -3008.295822 4.128554 BFGS: 3452 05:54:30 -3008.295842 4.125532 BFGS: 3453 05:54:31 -3008.295888 4.120223 BFGS: 3454 05:54:32 -3008.296001 4.110920 BFGS: 3455 05:54:34 -3008.296273 4.095660 BFGS: 3456 05:54:35 -3008.296937 4.071201 BFGS: 3457 05:54:36 -3008.298561 4.032987 BFGS: 3458 05:54:36 -3008.302578 3.974169 BFGS: 3459 05:54:37 -3008.312597 3.883469 BFGS: 3460 05:54:39 -3008.337466 3.780493 BFGS: 3461 05:54:41 -3008.402155 3.599275 BFGS: 3462 05:54:43 -3008.564188 3.339226 BFGS: 3463 05:54:45 -3008.948220 3.422880 BFGS: 3464 05:54:47 -3009.479777 3.804791 BFGS: 3465 05:54:48 -3010.183326 3.974056 BFGS: 3466 05:54:49 -3011.024405 3.947634 BFGS: 3467 05:54:50 -3012.080184 4.259540 BFGS: 3468 05:54:51 -3013.169556 4.529949 BFGS: 3469 05:54:52 -3014.128490 4.356236 BFGS: 3470 05:54:53 -3014.791793 3.989657 BFGS: 3471 05:54:54 -3015.097068 3.638554 BFGS: 3472 05:54:55 -3015.178259 3.915478 BFGS: 3473 05:54:57 -3015.172785 3.980824 BFGS: 3474 05:54:58 -3015.217407 3.933361 BFGS: 3475 05:55:00 -3015.219952 3.882279 BFGS: 3476 05:55:02 -3015.222137 3.798405 BFGS: 3477 05:55:04 -3015.222945 3.817375 BFGS: 3478 05:55:04 -3015.223263 3.798757 BFGS: 3479 05:55:05 -3015.223458 3.804208 BFGS: 3480 05:55:06 -3015.223607 3.802582 BFGS: 3481 05:55:07 -3015.223648 3.799247 BFGS: 3482 05:55:09 -3015.223704 3.789597 BFGS: 3483 05:55:11 -3015.223716 3.786271 BFGS: 3484 05:55:13 -3015.223724 3.782671 BFGS: 3485 05:55:15 -3015.223727 3.781679 BFGS: 3486 05:55:16 -3015.223730 3.779288 BFGS: 3487 05:55:17 -3015.223732 3.778855 BFGS: 3488 05:55:19 -3015.223743 3.778162 BFGS: 3489 05:55:20 -3015.223765 3.777805 BFGS: 3490 05:55:21 -3015.223826 3.777734 BFGS: 3491 05:55:21 -3015.223978 3.778686 BFGS: 3492 05:55:21 -3015.224374 3.780830 BFGS: 3493 05:55:22 -3015.225392 3.786035 BFGS: 3494 05:55:23 -3015.228035 3.796107 BFGS: 3495 05:55:24 -3015.234869 3.818202 BFGS: 3496 05:55:24 -3015.252534 3.865646 BFGS: 3497 05:55:25 -3015.297902 3.974063 BFGS: 3498 05:55:27 -3015.412478 4.212179 BFGS: 3499 05:55:28 -3015.606667 4.490960 BFGS: 3500 05:55:30 -3015.864141 4.701507 BFGS: 3501 05:55:32 -3016.180481 4.823711 BFGS: 3502 05:55:34 -3016.562249 4.853489 BFGS: 3503 05:55:35 -3016.977246 4.802538 BFGS: 3504 05:55:35 -3017.416654 4.661550 BFGS: 3505 05:55:36 -3017.860223 4.439072 BFGS: 3506 05:55:37 -3018.287165 4.152736 BFGS: 3507 05:55:37 -3018.677270 3.826643 BFGS: 3508 05:55:38 -3019.042363 3.467657 BFGS: 3509 05:55:39 -3019.364104 3.100500 BFGS: 3510 05:55:40 -3019.661898 2.728654 BFGS: 3511 05:55:41 -3019.914571 2.366186 BFGS: 3512 05:55:43 -3020.147732 2.014949 BFGS: 3513 05:55:43 -3020.327383 1.688244 BFGS: 3514 05:55:44 -3020.499860 1.420827 BFGS: 3515 05:55:45 -3020.631886 1.136119 BFGS: 3516 05:55:45 -3020.756635 0.922721 BFGS: 3517 05:55:46 -3020.863889 0.703434 BFGS: 3518 05:55:47 -3020.951581 0.563038 BFGS: 3519 05:55:48 -3021.026652 0.443857 BFGS: 3520 05:55:49 -3021.090088 0.401123 BFGS: 3521 05:55:50 -3021.143899 0.393637 BFGS: 3522 05:55:52 -3021.188822 0.372995 BFGS: 3523 05:55:53 -3021.225762 0.338397 BFGS: 3524 05:55:55 -3021.253958 0.343991 BFGS: 3525 05:55:56 -3021.274419 0.319733 BFGS: 3526 05:55:57 -3021.286554 0.292297 BFGS: 3527 05:55:59 -3021.291037 0.209349 BFGS: 3528 05:56:00 -3021.292240 0.150336 BFGS: 3529 05:56:01 -3021.293355 0.043552 BFGS: 3530 05:56:02 -3021.293465 0.023911 BFGS: 3531 05:56:03 -3021.293486 0.015919 BFGS: 3532 05:56:05 -3021.293493 0.008386 BFGS: 3533 05:56:08 -3021.293494 0.003712 BFGS: 3534 05:56:10 -3021.293495 0.001256 BFGS: 3535 05:56:11 -3021.293495 0.000769 BFGS: 3536 05:56:11 -3021.293495 0.000231 BFGS: 3537 05:56:13 -3021.293495 0.000203 BFGS: 3538 05:56:14 -3021.293495 0.000096 BFGS: 3539 05:56:16 -3021.293495 0.000022 BFGS: 3540 05:56:18 -3021.293495 0.000010 BFGS: 3541 05:56:20 -3021.293495 0.000003 BFGS: 3542 05:56:21 -3021.293495 0.000001 BFGS: 3543 05:56:22 -3021.293495 0.000000 BFGS: 3544 05:56:22 -3021.293495 0.000000 BFGS: 3545 05:56:23 -3021.293495 0.000000 BFGS: 3546 05:56:24 -3021.293495 0.000000 BFGS: 3547 05:56:25 -3021.293495 0.000000 BFGS: 3548 05:56:26 -3021.293495 0.000000 Minimization converged after 3548 steps. Maximum force component: 1.398839285917731e-08 eV/Angstrom Maximum stress component: 2.978920544739756e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.58193402e-01 1.79474627e-02 9.67541467e-02] [8.41806598e-01 1.79474627e-02 4.03245853e-01] [6.58193402e-01 5.17947463e-01 9.67541467e-02] [3.41806598e-01 5.17947463e-01 4.03245853e-01] [8.41806598e-01 9.82052537e-01 9.03245853e-01] [1.58193402e-01 9.82052537e-01 5.96754147e-01] [3.41806598e-01 4.82052537e-01 9.03245853e-01] [6.58193402e-01 4.82052537e-01 5.96754147e-01] [3.49609320e-01 3.71489465e-01 1.59308468e-01] [6.50390680e-01 3.71489465e-01 3.40691532e-01] [8.49609320e-01 8.71489465e-01 1.59308468e-01] [1.50390680e-01 8.71489465e-01 3.40691532e-01] [6.50390680e-01 6.28510535e-01 8.40691532e-01] [3.49609320e-01 6.28510535e-01 6.59308468e-01] [1.50390680e-01 1.28510535e-01 8.40691532e-01] [8.49609320e-01 1.28510535e-01 6.59308468e-01] [4.63301718e-01 6.95867386e-02 3.03688778e-01] [5.36698282e-01 6.95867386e-02 1.96311222e-01] [9.63301718e-01 5.69586739e-01 3.03688778e-01] [3.66982824e-02 5.69586739e-01 1.96311222e-01] [5.36698282e-01 9.30413261e-01 6.96311222e-01] [4.63301718e-01 9.30413261e-01 8.03688778e-01] [3.66982824e-02 4.30413261e-01 6.96311222e-01] [9.63301718e-01 4.30413261e-01 8.03688778e-01] [3.89979956e-01 6.54180237e-02 2.25576319e-01] [6.10020044e-01 6.54180237e-02 2.74423681e-01] [8.89979956e-01 5.65418024e-01 2.25576319e-01] [1.10020044e-01 5.65418024e-01 2.74423681e-01] [6.10020044e-01 9.34581976e-01 7.74423681e-01] [3.89979956e-01 9.34581976e-01 7.25576319e-01] [1.10020044e-01 4.34581976e-01 7.74423681e-01] [8.89979956e-01 4.34581976e-01 7.25576319e-01] [4.60176818e-01 1.72545241e-01 2.10098752e-01] [5.39823182e-01 1.72545241e-01 2.89901248e-01] [9.60176818e-01 6.72545241e-01 2.10098752e-01] [3.98231818e-02 6.72545241e-01 2.89901248e-01] [5.39823182e-01 8.27454759e-01 7.89901248e-01] [4.60176818e-01 8.27454759e-01 7.10098752e-01] [3.98231818e-02 3.27454759e-01 7.89901248e-01] [9.60176818e-01 3.27454759e-01 7.10098752e-01] [9.45511296e-01 4.70672968e-01 3.38763202e-01] [5.44887043e-02 4.70672968e-01 1.61236798e-01] [4.45511296e-01 9.70672968e-01 3.38763202e-01] [5.54488704e-01 9.70672968e-01 1.61236798e-01] [5.44887043e-02 5.29327032e-01 6.61236798e-01] [9.45511296e-01 5.29327032e-01 8.38763202e-01] [5.54488704e-01 2.93270316e-02 6.61236798e-01] [4.45511296e-01 2.93270316e-02 8.38763202e-01] [5.32223173e-01 8.59245862e-01 3.65469468e-01] [4.67776827e-01 8.59245862e-01 1.34530532e-01] [3.22231727e-02 3.59245862e-01 3.65469468e-01] [9.67776827e-01 3.59245862e-01 1.34530532e-01] [4.67776827e-01 1.40754138e-01 6.34530532e-01] [5.32223173e-01 1.40754138e-01 8.65469468e-01] [9.67776827e-01 6.40754138e-01 6.34530532e-01] [3.22231727e-02 6.40754138e-01 8.65469468e-01] [7.68000911e-01 5.02725639e-01 2.62264802e-01] [2.31999089e-01 5.02725639e-01 2.37735198e-01] [2.68000911e-01 2.72563915e-03 2.62264802e-01] [7.31999089e-01 2.72563915e-03 2.37735198e-01] [2.31999089e-01 4.97274361e-01 7.37735198e-01] [7.68000911e-01 4.97274361e-01 7.62264802e-01] [7.31999089e-01 9.97274361e-01 7.37735198e-01] [2.68000911e-01 9.97274361e-01 7.62264802e-01] [1.77566482e-15 3.91841870e-01 2.50000000e-01] [5.00000000e-01 8.91841870e-01 2.50000000e-01] [4.33401962e-15 6.08158130e-01 7.50000000e-01] [5.00000000e-01 1.08158130e-01 7.50000000e-01] [1.71811521e-01 1.84145288e-01 2.26841153e-01] [8.28188479e-01 1.84145288e-01 2.73158847e-01] [6.71811521e-01 6.84145288e-01 2.26841153e-01] [3.28188479e-01 6.84145288e-01 2.73158847e-01] [8.28188479e-01 8.15854712e-01 7.73158847e-01] [1.71811521e-01 8.15854712e-01 7.26841153e-01] [3.28188479e-01 3.15854712e-01 7.73158847e-01] [6.71811521e-01 3.15854712e-01 7.26841153e-01] [4.03210301e-01 1.73053473e-01 4.37647997e-01] [5.96789699e-01 1.73053473e-01 6.23520032e-02] [9.03210301e-01 6.73053473e-01 4.37647997e-01] [9.67896995e-02 6.73053473e-01 6.23520032e-02] [5.96789699e-01 8.26946527e-01 5.62352003e-01] [4.03210301e-01 8.26946527e-01 9.37647997e-01] [9.67896995e-02 3.26946527e-01 5.62352003e-01] [9.03210301e-01 3.26946527e-01 9.37647997e-01]] cellpar = Cell([[2.8566890984954227, 4.06725901675331e-18, 1.0337291706917513], [8.80548656623607e-17, 4.994254261225473, -7.303035060599508e-17], [-6.677086918984224, -5.621665497361485e-17, 5.600555540672036]]) forces = [[-2.61231643e-09 -7.58925908e-09 7.31638536e-10] [ 2.61231643e-09 -7.58925908e-09 -7.31638536e-10] [-2.61231643e-09 -7.58925908e-09 7.31638536e-10] [ 2.61231643e-09 -7.58925908e-09 -7.31638536e-10] [ 2.61231643e-09 7.58925908e-09 -7.31638536e-10] [-2.61231643e-09 7.58925908e-09 7.31638536e-10] [ 2.61231643e-09 7.58925908e-09 -7.31638536e-10] [-2.61231643e-09 7.58925908e-09 7.31638536e-10] [-1.93377270e-09 8.80141672e-09 2.88819307e-09] [ 1.93377270e-09 8.80141672e-09 -2.88819307e-09] [-1.93377270e-09 8.80141672e-09 2.88819307e-09] [ 1.93377270e-09 8.80141672e-09 -2.88819307e-09] [ 1.93377270e-09 -8.80141672e-09 -2.88819307e-09] [-1.93377270e-09 -8.80141672e-09 2.88819307e-09] [ 1.93377270e-09 -8.80141672e-09 -2.88819307e-09] [-1.93377270e-09 -8.80141672e-09 2.88819307e-09] [ 1.11459385e-08 3.99484106e-09 -3.94603914e-09] [-1.11459385e-08 3.99484106e-09 3.94603914e-09] [ 1.11459385e-08 3.99484106e-09 -3.94603914e-09] [-1.11459385e-08 3.99484106e-09 3.94603914e-09] [-1.11459385e-08 -3.99484106e-09 3.94603914e-09] [ 1.11459385e-08 -3.99484106e-09 -3.94603914e-09] [-1.11459385e-08 -3.99484106e-09 3.94603914e-09] [ 1.11459385e-08 -3.99484106e-09 -3.94603914e-09] [-1.39883929e-08 -5.24338034e-09 4.08968636e-10] [ 1.39883929e-08 -5.24338034e-09 -4.08968636e-10] [-1.39883929e-08 -5.24338034e-09 4.08968636e-10] [ 1.39883929e-08 -5.24338034e-09 -4.08968636e-10] [ 1.39883929e-08 5.24338034e-09 -4.08968636e-10] [-1.39883929e-08 5.24338034e-09 4.08968636e-10] [ 1.39883929e-08 5.24338034e-09 -4.08968636e-10] [-1.39883929e-08 5.24338034e-09 4.08968636e-10] [-4.58846668e-09 -1.89619179e-09 -6.23099377e-09] [ 4.58846668e-09 -1.89619179e-09 6.23099377e-09] [-4.58846668e-09 -1.89619179e-09 -6.23099377e-09] [ 4.58846668e-09 -1.89619179e-09 6.23099377e-09] [ 4.58846668e-09 1.89619179e-09 6.23099377e-09] [-4.58846668e-09 1.89619179e-09 -6.23099377e-09] [ 4.58846668e-09 1.89619179e-09 6.23099377e-09] [-4.58846668e-09 1.89619179e-09 -6.23099377e-09] [-1.06247194e-08 -7.83596122e-09 1.36267522e-09] [ 1.06247194e-08 -7.83596122e-09 -1.36267522e-09] [-1.06247194e-08 -7.83596122e-09 1.36267522e-09] [ 1.06247194e-08 -7.83596122e-09 -1.36267522e-09] [ 1.06247194e-08 7.83596122e-09 -1.36267522e-09] [-1.06247194e-08 7.83596122e-09 1.36267522e-09] [ 1.06247194e-08 7.83596122e-09 -1.36267522e-09] [-1.06247194e-08 7.83596122e-09 1.36267522e-09] [ 4.41281682e-09 -6.62421884e-10 -2.41635407e-09] [-4.41281682e-09 -6.62421884e-10 2.41635407e-09] [ 4.41281682e-09 -6.62421884e-10 -2.41635407e-09] [-4.41281682e-09 -6.62421884e-10 2.41635407e-09] [-4.41281682e-09 6.62421884e-10 2.41635407e-09] [ 4.41281682e-09 6.62421884e-10 -2.41635407e-09] [-4.41281682e-09 6.62421884e-10 2.41635407e-09] [ 4.41281682e-09 6.62421884e-10 -2.41635407e-09] [ 2.52978511e-09 -4.40971406e-09 5.28469792e-10] [-2.52978511e-09 -4.40971406e-09 -5.28469792e-10] [ 2.52978511e-09 -4.40971406e-09 5.28469792e-10] [-2.52978511e-09 -4.40971406e-09 -5.28469792e-10] [-2.52978511e-09 4.40971406e-09 -5.28469792e-10] [ 2.52978511e-09 4.40971406e-09 5.28469792e-10] [-2.52978511e-09 4.40971406e-09 -5.28469792e-10] [ 2.52978511e-09 4.40971406e-09 5.28469792e-10] [ 2.22212018e-25 1.26033162e-08 -1.84296705e-25] [ 2.22212018e-25 1.26033162e-08 -1.84296705e-25] [-2.22067792e-25 -1.26033162e-08 1.84348895e-25] [-2.21983516e-25 -1.26033162e-08 1.84278206e-25] [-3.78078291e-09 1.78663218e-09 -1.14372184e-08] [ 3.78078291e-09 1.78663218e-09 1.14372184e-08] [-3.78078291e-09 1.78663218e-09 -1.14372184e-08] [ 3.78078291e-09 1.78663218e-09 1.14372184e-08] [ 3.78078291e-09 -1.78663218e-09 1.14372184e-08] [-3.78078291e-09 -1.78663218e-09 -1.14372184e-08] [ 3.78078291e-09 -1.78663218e-09 1.14372184e-08] [-3.78078291e-09 -1.78663218e-09 -1.14372184e-08] [-4.15768178e-09 -1.69929737e-09 -1.72236994e-09] [ 4.15768178e-09 -1.69929737e-09 1.72236994e-09] [-4.15768178e-09 -1.69929737e-09 -1.72236994e-09] [ 4.15768178e-09 -1.69929737e-09 1.72236994e-09] [ 4.15768178e-09 1.69929737e-09 1.72236994e-09] [-4.15768178e-09 1.69929737e-09 -1.72236994e-09] [ 4.15768178e-09 1.69929737e-09 1.72236994e-09] [-4.15768178e-09 1.69929737e-09 -1.72236994e-09]] stress = [-6.90818239e-11 -1.19887455e-10 4.94145224e-11 4.05245069e-27 -2.97892054e-10 -2.69852464e-27] energy per atom = -35.96777970038602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0