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 22:08:52 -385.962181 135.6860 BFGS: 1 22:08:52 -446.638194 39.7493 BFGS: 2 22:08:52 -460.716685 34.6429 BFGS: 3 22:08:53 -466.291872 23.8156 BFGS: 4 22:08:54 -471.438282 11.9433 BFGS: 5 22:08:55 -469.408642 22.8102 BFGS: 6 22:08:56 -471.712516 26.2997 BFGS: 7 22:08:58 -469.044032 26.9230 BFGS: 8 22:09:00 -470.734121 17.4776 BFGS: 9 22:09:02 -475.467715 10.9486 BFGS: 10 22:09:05 -471.839926 26.3262 BFGS: 11 22:09:07 -474.871292 14.4797 BFGS: 12 22:09:09 -469.053194 35.5266 BFGS: 13 22:09:10 -469.549100 39.1304 BFGS: 14 22:09:13 -481.531987 9.2194 BFGS: 15 22:09:15 -485.917161 8.4100 BFGS: 16 22:09:16 -490.211021 6.0721 BFGS: 17 22:09:18 -494.585815 8.0199 BFGS: 18 22:09:19 -501.024786 7.7321 BFGS: 19 22:09:22 -509.882412 7.8138 BFGS: 20 22:09:24 -520.254500 9.5794 BFGS: 21 22:09:26 -532.789282 10.9778 BFGS: 22 22:09:28 -540.109640 12.8281 BFGS: 23 22:09:30 -555.303427 11.8330 BFGS: 24 22:09:32 -568.390741 11.2461 BFGS: 25 22:09:34 -580.218296 10.0944 BFGS: 26 22:09:36 -590.390594 12.0492 BFGS: 27 22:09:38 -599.587536 13.8986 BFGS: 28 22:09:40 -606.903198 14.3281 BFGS: 29 22:09:42 -612.822780 12.9248 BFGS: 30 22:09:44 -618.188951 12.1806 BFGS: 31 22:09:46 -623.454390 9.5099 BFGS: 32 22:09:48 -627.013950 9.5660 BFGS: 33 22:09:50 -630.801422 11.2658 BFGS: 34 22:09:51 -634.770840 12.7016 BFGS: 35 22:09:53 -638.693220 13.5522 BFGS: 36 22:09:55 -642.510835 12.5080 BFGS: 37 22:09:57 -646.297233 11.4379 BFGS: 38 22:10:00 -648.277149 10.9063 BFGS: 39 22:10:03 -649.625540 11.9078 BFGS: 40 22:10:06 -651.443325 10.2149 BFGS: 41 22:10:08 -653.008448 5.4954 BFGS: 42 22:10:10 -654.973444 7.0739 BFGS: 43 22:10:12 -656.851723 7.7648 BFGS: 44 22:10:14 -658.819154 9.8380 BFGS: 45 22:10:17 -660.995135 10.8467 BFGS: 46 22:10:18 -663.313144 12.7709 BFGS: 47 22:10:20 -665.758796 15.1692 BFGS: 48 22:10:22 -668.215474 18.8227 BFGS: 49 22:10:26 -670.753694 23.2431 BFGS: 50 22:10:27 -673.888745 27.9829 BFGS: 51 22:10:28 -676.922322 26.8893 BFGS: 52 22:10:29 -678.819522 23.4714 BFGS: 53 22:10:32 -681.657862 23.8280 BFGS: 54 22:10:33 -684.538946 22.9105 BFGS: 55 22:10:36 -687.040492 20.5307 BFGS: 56 22:10:38 -694.862655 18.5038 BFGS: 57 22:10:39 -702.773210 25.4363 BFGS: 58 22:10:41 -711.159018 32.9493 BFGS: 59 22:10:44 -720.937430 42.7369 BFGS: 60 22:10:45 -726.729526 47.2739 BFGS: 61 22:10:46 -733.416131 47.8059 BFGS: 62 22:10:47 -739.944114 48.1535 BFGS: 63 22:10:48 -746.640575 48.2240 BFGS: 64 22:10:49 -753.749742 47.1650 BFGS: 65 22:10:52 -761.450567 45.3856 BFGS: 66 22:10:54 -768.979619 42.9527 BFGS: 67 22:10:56 -776.147850 40.4431 BFGS: 68 22:10:58 -782.590030 36.6352 BFGS: 69 22:11:00 -790.529545 34.2709 BFGS: 70 22:11:01 -798.670820 32.9572 BFGS: 71 22:11:03 -806.335893 32.0121 BFGS: 72 22:11:05 -813.241480 30.6677 BFGS: 73 22:11:06 -819.462872 29.3052 BFGS: 74 22:11:07 -824.567507 28.6904 BFGS: 75 22:11:08 -829.735207 27.7831 BFGS: 76 22:11:08 -834.360405 26.5160 BFGS: 77 22:11:09 -839.318071 25.0127 BFGS: 78 22:11:11 -844.283171 23.3238 BFGS: 79 22:11:13 -849.251357 22.2296 BFGS: 80 22:11:14 -854.087510 22.0351 BFGS: 81 22:11:16 -858.741025 21.8392 BFGS: 82 22:11:18 -863.276224 21.6130 BFGS: 83 22:11:20 -867.704615 21.3564 BFGS: 84 22:11:21 -872.111656 21.0892 BFGS: 85 22:11:23 -876.288588 20.8741 BFGS: 86 22:11:25 -880.354264 20.7014 BFGS: 87 22:11:27 -884.057521 20.5925 BFGS: 88 22:11:29 -887.314381 20.5068 BFGS: 89 22:11:31 -890.084989 20.4538 BFGS: 90 22:11:33 -892.532657 20.4040 BFGS: 91 22:11:34 -894.732566 20.3487 BFGS: 92 22:11:36 -896.718110 20.2986 BFGS: 93 22:11:38 -898.618353 20.2208 BFGS: 94 22:11:41 -900.375658 20.1516 BFGS: 95 22:11:43 -902.083959 20.0626 BFGS: 96 22:11:44 -903.711274 19.9752 BFGS: 97 22:11:46 -905.298184 19.8805 BFGS: 98 22:11:47 -906.835928 19.7881 BFGS: 99 22:11:49 -908.341849 19.6951 BFGS: 100 22:11:51 -909.816362 19.6156 BFGS: 101 22:11:52 -911.271813 19.5504 BFGS: 102 22:11:52 -912.711427 19.5060 BFGS: 103 22:11:54 -914.146482 19.4870 BFGS: 104 22:11:55 -915.579732 19.4952 BFGS: 105 22:11:56 -917.013084 19.5260 BFGS: 106 22:11:57 -918.443793 19.7039 BFGS: 107 22:11:59 -919.854268 20.0332 BFGS: 108 22:12:00 -921.317972 20.2968 BFGS: 109 22:12:02 -922.772448 20.5489 BFGS: 110 22:12:03 -924.157914 20.8487 BFGS: 111 22:12:05 -925.466859 21.1230 BFGS: 112 22:12:07 -926.691336 21.4101 BFGS: 113 22:12:08 -927.862210 21.6373 BFGS: 114 22:12:10 -928.989799 21.8649 BFGS: 115 22:12:12 -930.096621 22.0621 BFGS: 116 22:12:15 -931.190382 22.2530 BFGS: 117 22:12:18 -932.279665 22.4314 BFGS: 118 22:12:18 -933.369551 22.5875 BFGS: 119 22:12:20 -934.458249 22.7406 BFGS: 120 22:12:22 -935.542856 22.9079 BFGS: 121 22:12:25 -936.619179 23.1309 BFGS: 122 22:12:27 -937.705993 23.3630 BFGS: 123 22:12:30 -939.457076 21.5435 BFGS: 124 22:12:31 -941.026139 20.8436 BFGS: 125 22:12:33 -942.646321 20.3149 BFGS: 126 22:12:34 -944.359204 20.0926 BFGS: 127 22:12:36 -946.250292 19.7661 BFGS: 128 22:12:38 -948.475201 19.0133 BFGS: 129 22:12:39 -951.153244 17.7392 BFGS: 130 22:12:40 -954.197315 16.7526 BFGS: 131 22:12:41 -958.080688 15.5902 BFGS: 132 22:12:43 -964.086572 14.9678 BFGS: 133 22:12:45 -970.570423 18.4194 BFGS: 134 22:12:48 -978.393411 22.3704 BFGS: 135 22:12:50 -984.886018 21.0347 BFGS: 136 22:12:53 -988.275812 24.4536 BFGS: 137 22:12:55 -992.378388 26.9680 BFGS: 138 22:12:56 -996.052186 27.9967 BFGS: 139 22:12:58 -999.872415 28.8711 BFGS: 140 22:13:00 -1003.731650 29.7362 BFGS: 141 22:13:01 -1007.533421 30.4363 BFGS: 142 22:13:01 -1011.292830 30.8879 BFGS: 143 22:13:02 -1017.408902 29.5075 BFGS: 144 22:13:04 -1022.779492 27.9991 BFGS: 145 22:13:05 -1027.663073 25.9988 BFGS: 146 22:13:08 -1038.132963 25.0392 BFGS: 147 22:13:09 -1047.969057 23.6155 BFGS: 148 22:13:11 -1057.590793 23.7979 BFGS: 149 22:13:11 -1066.771747 23.6854 BFGS: 150 22:13:14 -1075.384110 23.1481 BFGS: 151 22:13:15 -1083.429961 22.3625 BFGS: 152 22:13:17 -1090.791563 22.9859 BFGS: 153 22:13:19 -1097.151816 22.8426 BFGS: 154 22:13:20 -1103.256099 18.7946 BFGS: 155 22:13:23 -1108.484493 15.4867 BFGS: 156 22:13:24 -1111.454464 16.2627 BFGS: 157 22:13:26 -1114.419318 15.8598 BFGS: 158 22:13:28 -1116.907933 15.1449 BFGS: 159 22:13:30 -1119.299599 14.4153 BFGS: 160 22:13:31 -1121.586764 12.9282 BFGS: 161 22:13:32 -1123.845028 12.2157 BFGS: 162 22:13:33 -1126.059908 11.0419 BFGS: 163 22:13:35 -1128.292170 10.4032 BFGS: 164 22:13:37 -1130.546078 10.5759 BFGS: 165 22:13:39 -1133.104335 12.1080 BFGS: 166 22:13:41 -1136.410556 14.3885 BFGS: 167 22:13:43 -1142.138182 16.1708 BFGS: 168 22:13:44 -1152.039926 20.6387 BFGS: 169 22:13:46 -1162.844739 23.4404 BFGS: 170 22:13:49 -1168.564106 24.5745 BFGS: 171 22:13:50 -1175.580325 23.7836 BFGS: 172 22:13:51 -1182.449083 24.8561 BFGS: 173 22:13:52 -1191.210741 27.5897 BFGS: 174 22:13:54 -1196.868912 25.1720 BFGS: 175 22:13:55 -1202.547805 23.3080 BFGS: 176 22:13:57 -1207.499086 23.7186 BFGS: 177 22:13:59 -1213.224368 22.0948 BFGS: 178 22:14:01 -1217.142563 18.8836 BFGS: 179 22:14:06 -1220.048172 15.7593 BFGS: 180 22:14:10 -1222.196914 14.2640 BFGS: 181 22:14:12 -1223.939570 12.5446 BFGS: 182 22:14:13 -1225.328543 10.7447 BFGS: 183 22:14:14 -1226.525491 9.0937 BFGS: 184 22:14:16 -1227.554673 8.3543 BFGS: 185 22:14:18 -1228.518488 7.7583 BFGS: 186 22:14:22 -1229.441863 7.3335 BFGS: 187 22:14:23 -1230.367024 8.0487 BFGS: 188 22:14:23 -1231.389037 9.0715 BFGS: 189 22:14:24 -1232.662179 10.3753 BFGS: 190 22:14:25 -1234.315132 12.1703 BFGS: 191 22:14:25 -1236.452979 14.3288 BFGS: 192 22:14:28 -1239.015107 16.4386 BFGS: 193 22:14:29 -1241.804922 17.9135 BFGS: 194 22:14:30 -1244.527706 18.1742 BFGS: 195 22:14:31 -1247.043485 16.7920 BFGS: 196 22:14:33 -1249.841989 12.0304 BFGS: 197 22:14:36 -1252.539089 18.7381 BFGS: 198 22:14:37 -1255.276833 22.9362 BFGS: 199 22:14:38 -1258.252174 24.6600 BFGS: 200 22:14:39 -1261.369678 25.2195 BFGS: 201 22:14:41 -1264.555259 25.4559 BFGS: 202 22:14:43 -1267.737272 25.0107 BFGS: 203 22:14:44 -1270.858620 24.5764 BFGS: 204 22:14:45 -1273.875374 23.3902 BFGS: 205 22:14:47 -1276.773986 22.6276 BFGS: 206 22:14:48 -1279.571340 21.0658 BFGS: 207 22:14:50 -1282.283590 20.3308 BFGS: 208 22:14:51 -1284.947255 18.9708 BFGS: 209 22:14:53 -1287.551766 18.3565 BFGS: 210 22:14:54 -1290.081296 17.2014 BFGS: 211 22:14:56 -1292.471404 16.5859 BFGS: 212 22:14:58 -1294.630335 14.6962 BFGS: 213 22:15:00 -1296.502613 14.1282 BFGS: 214 22:15:02 -1298.032232 13.8013 BFGS: 215 22:15:04 -1299.320926 12.5062 BFGS: 216 22:15:05 -1300.379158 12.8334 BFGS: 217 22:15:07 -1301.308048 12.7962 BFGS: 218 22:15:10 -1302.146320 12.9849 BFGS: 219 22:15:11 -1302.964001 12.8200 BFGS: 220 22:15:13 -1303.750980 12.6291 BFGS: 221 22:15:15 -1304.549035 12.2631 BFGS: 222 22:15:17 -1305.325716 11.7221 BFGS: 223 22:15:18 -1306.094605 11.1460 BFGS: 224 22:15:19 -1306.840699 10.3246 BFGS: 225 22:15:21 -1307.535273 9.5291 BFGS: 226 22:15:23 -1308.196070 8.5302 BFGS: 227 22:15:25 -1308.772258 7.6128 BFGS: 228 22:15:28 -1309.309255 6.5869 BFGS: 229 22:15:30 -1309.762328 5.6909 BFGS: 230 22:15:31 -1310.178215 5.8353 BFGS: 231 22:15:34 -1310.539617 5.7260 BFGS: 232 22:15:36 -1310.873205 5.7496 BFGS: 233 22:15:37 -1311.177555 5.6332 BFGS: 234 22:15:39 -1311.466261 5.6018 BFGS: 235 22:15:40 -1311.740578 5.7779 BFGS: 236 22:15:42 -1312.007302 5.9033 BFGS: 237 22:15:42 -1312.267267 6.0011 BFGS: 238 22:15:46 -1312.524007 6.0669 BFGS: 239 22:15:48 -1312.777863 6.1128 BFGS: 240 22:15:50 -1313.030862 6.1369 BFGS: 241 22:15:53 -1313.283175 6.1472 BFGS: 242 22:15:56 -1313.534784 6.1432 BFGS: 243 22:15:58 -1313.786833 6.1240 BFGS: 244 22:16:00 -1314.039778 6.0939 BFGS: 245 22:16:02 -1314.293591 6.0540 BFGS: 246 22:16:03 -1314.548581 6.0046 BFGS: 247 22:16:07 -1314.804697 5.9474 BFGS: 248 22:16:08 -1315.062167 6.1300 BFGS: 249 22:16:11 -1315.320921 6.3017 BFGS: 250 22:16:13 -1315.581140 6.4609 BFGS: 251 22:16:16 -1315.842740 6.6087 BFGS: 252 22:16:18 -1316.105873 6.7453 BFGS: 253 22:16:20 -1316.370443 7.0049 BFGS: 254 22:16:21 -1316.636732 7.4050 BFGS: 255 22:16:23 -1316.904199 7.8065 BFGS: 256 22:16:26 -1317.173560 8.2094 BFGS: 257 22:16:29 -1317.444254 8.6141 BFGS: 258 22:16:32 -1317.716757 9.0181 BFGS: 259 22:16:34 -1317.990610 9.4241 BFGS: 260 22:16:34 -1318.266346 9.8286 BFGS: 261 22:16:35 -1318.543462 10.2350 BFGS: 262 22:16:36 -1318.822436 10.6406 BFGS: 263 22:16:38 -1319.102504 11.0492 BFGS: 264 22:16:39 -1319.384712 11.4552 BFGS: 265 22:16:40 -1319.667924 11.8656 BFGS: 266 22:16:42 -1319.953181 12.2749 BFGS: 267 22:16:44 -1320.239099 12.6912 BFGS: 268 22:16:46 -1320.527372 13.1063 BFGS: 269 22:16:47 -1320.815398 13.5339 BFGS: 270 22:16:48 -1321.106395 13.9604 BFGS: 271 22:16:51 -1321.397460 14.3985 BFGS: 272 22:16:52 -1321.691868 14.8312 BFGS: 273 22:16:55 -1321.986687 15.2723 BFGS: 274 22:16:57 -1322.285299 15.7024 BFGS: 275 22:16:58 -1322.585610 16.1290 BFGS: 276 22:17:00 -1322.891244 16.5274 BFGS: 277 22:17:01 -1323.199784 16.9055 BFGS: 278 22:17:04 -1323.513658 17.2462 BFGS: 279 22:17:05 -1323.830042 17.5616 BFGS: 280 22:17:06 -1324.150105 17.8441 BFGS: 281 22:17:07 -1324.471445 18.1068 BFGS: 282 22:17:09 -1324.794744 18.3468 BFGS: 283 22:17:11 -1325.118473 18.5739 BFGS: 284 22:17:13 -1325.443160 18.7865 BFGS: 285 22:17:15 -1325.767977 18.9909 BFGS: 286 22:17:16 -1326.093341 19.1861 BFGS: 287 22:17:17 -1326.418838 19.3755 BFGS: 288 22:17:20 -1326.744781 19.5585 BFGS: 289 22:17:22 -1327.070972 19.7371 BFGS: 290 22:17:24 -1327.397637 19.9107 BFGS: 291 22:17:27 -1327.724687 20.0804 BFGS: 292 22:17:31 -1328.052282 20.2458 BFGS: 293 22:17:33 -1328.380390 20.4073 BFGS: 294 22:17:35 -1328.709128 20.5646 BFGS: 295 22:17:38 -1329.038496 20.7178 BFGS: 296 22:17:40 -1329.368584 20.8666 BFGS: 297 22:17:40 -1329.699407 21.0109 BFGS: 298 22:17:42 -1330.031035 21.1502 BFGS: 299 22:17:43 -1330.363565 21.2843 BFGS: 300 22:17:45 -1330.696721 21.4130 BFGS: 301 22:17:47 -1331.029618 21.5443 BFGS: 302 22:17:49 -1331.364476 21.6645 BFGS: 303 22:17:50 -1331.700365 21.7770 BFGS: 304 22:17:52 -1332.037540 21.8797 BFGS: 305 22:17:54 -1332.375455 21.9747 BFGS: 306 22:17:57 -1332.714174 22.0610 BFGS: 307 22:17:59 -1333.053344 22.1400 BFGS: 308 22:18:01 -1333.392709 22.2143 BFGS: 309 22:18:03 -1333.732400 22.2798 BFGS: 310 22:18:04 -1334.071983 22.3393 BFGS: 311 22:18:07 -1334.411323 22.3931 BFGS: 312 22:18:08 -1334.750125 22.4427 BFGS: 313 22:18:09 -1335.088259 22.4887 BFGS: 314 22:18:11 -1335.425518 22.5322 BFGS: 315 22:18:12 -1335.761916 22.5739 BFGS: 316 22:18:14 -1336.097380 22.6147 BFGS: 317 22:18:15 -1336.431835 22.6556 BFGS: 318 22:18:16 -1336.765199 22.6957 BFGS: 319 22:18:17 -1337.097686 22.7360 BFGS: 320 22:18:18 -1337.429314 22.7763 BFGS: 321 22:18:20 -1337.760373 22.8163 BFGS: 322 22:18:23 -1338.090962 22.8560 BFGS: 323 22:18:25 -1338.421381 22.8947 BFGS: 324 22:18:26 -1338.751760 22.9321 BFGS: 325 22:18:27 -1339.082368 23.0288 BFGS: 326 22:18:28 -1339.413327 23.1736 BFGS: 327 22:18:30 -1339.744851 23.3199 BFGS: 328 22:18:31 -1340.077027 23.4662 BFGS: 329 22:18:34 -1340.409581 23.6151 BFGS: 330 22:18:35 -1340.743314 23.7618 BFGS: 331 22:18:37 -1341.077915 23.9086 BFGS: 332 22:18:38 -1341.413664 24.0548 BFGS: 333 22:18:41 -1341.750907 24.1986 BFGS: 334 22:18:44 -1342.088751 24.3412 BFGS: 335 22:18:46 -1342.427668 24.4891 BFGS: 336 22:18:49 -1342.767409 24.6289 BFGS: 337 22:18:50 -1343.108117 24.7734 BFGS: 338 22:18:51 -1343.449516 24.9110 BFGS: 339 22:18:54 -1343.791784 25.0525 BFGS: 340 22:18:55 -1344.134613 25.1875 BFGS: 341 22:18:56 -1344.478194 25.3261 BFGS: 342 22:18:57 -1344.822208 25.4579 BFGS: 343 22:18:58 -1345.166849 25.5932 BFGS: 344 22:18:59 -1345.511798 25.7214 BFGS: 345 22:19:00 -1345.857249 25.8530 BFGS: 346 22:19:01 -1346.202884 25.9767 BFGS: 347 22:19:01 -1346.548901 26.1038 BFGS: 348 22:19:03 -1346.894980 26.2222 BFGS: 349 22:19:06 -1347.241326 26.3441 BFGS: 350 22:19:09 -1347.587613 26.4561 BFGS: 351 22:19:10 -1347.934058 26.5719 BFGS: 352 22:19:11 -1348.280324 26.6761 BFGS: 353 22:19:13 -1348.626647 26.7850 BFGS: 354 22:19:15 -1348.972670 26.8801 BFGS: 355 22:19:15 -1349.318662 26.9812 BFGS: 356 22:19:18 -1349.664229 27.0658 BFGS: 357 22:19:20 -1350.009689 27.1584 BFGS: 358 22:19:21 -1350.354599 27.2307 BFGS: 359 22:19:22 -1350.699342 27.3144 BFGS: 360 22:19:24 -1351.043401 27.3727 BFGS: 361 22:19:26 -1351.387260 27.4478 BFGS: 362 22:19:29 -1351.730285 27.4900 BFGS: 363 22:19:29 -1352.073200 27.5573 BFGS: 364 22:19:32 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-2010.007297 27.9983 BFGS: 1822 22:52:03 -2010.382299 28.1067 BFGS: 1823 22:52:05 -2010.756449 28.2285 BFGS: 1824 22:52:07 -2011.128224 28.3336 BFGS: 1825 22:52:08 -2011.499201 28.4545 BFGS: 1826 22:52:09 -2011.867646 28.5554 BFGS: 1827 22:52:11 -2012.235451 28.6755 BFGS: 1828 22:52:12 -2012.600540 28.7719 BFGS: 1829 22:52:14 -2012.965191 28.8908 BFGS: 1830 22:52:16 -2013.326643 28.9807 BFGS: 1831 22:52:17 -2013.687280 29.0997 BFGS: 1832 22:52:18 -2014.045082 29.1878 BFGS: 1833 22:52:19 -2014.402540 29.3026 BFGS: 1834 22:52:20 -2014.757285 29.3866 BFGS: 1835 22:52:22 -2015.111937 29.4963 BFGS: 1836 22:52:23 -2015.463420 29.5774 BFGS: 1837 22:52:24 -2015.815047 29.6815 BFGS: 1838 22:52:27 -2016.164240 29.7615 BFGS: 1839 22:52:28 -2016.512988 29.8601 BFGS: 1840 22:52:30 -2016.859227 29.9359 BFGS: 1841 22:52:31 -2017.205114 30.0260 BFGS: 1842 22:52:33 -2017.548976 30.1001 BFGS: 1843 22:52:35 -2017.892291 30.1826 BFGS: 1844 22:52:38 -2018.233843 30.2549 BFGS: 1845 22:52:39 -2018.574459 30.3277 BFGS: 1846 22:52:41 -2018.913637 30.3967 BFGS: 1847 22:52:43 -2019.252366 30.4622 BFGS: 1848 22:52:44 -2019.588796 30.5252 BFGS: 1849 22:52:44 -2019.925022 30.5834 BFGS: 1850 22:52:45 -2020.259903 30.6436 BFGS: 1851 22:52:46 -2020.594376 30.6919 BFGS: 1852 22:52:48 -2020.928011 30.7497 BFGS: 1853 22:52:49 -2021.261060 30.7865 BFGS: 1854 22:52:50 -2021.593187 30.8392 BFGS: 1855 22:52:52 -2021.925024 30.8652 BFGS: 1856 22:52:53 -2022.255555 30.9109 BFGS: 1857 22:52:55 -2022.586225 30.9272 BFGS: 1858 22:52:56 -2022.916204 30.9691 BFGS: 1859 22:52:57 -2023.245629 30.9718 BFGS: 1860 22:52:58 -2023.574768 31.0089 BFGS: 1861 22:52:59 -2023.904259 31.0025 BFGS: 1862 22:52:59 -2024.234166 31.0337 BFGS: 1863 22:53:01 -2024.563917 31.0151 BFGS: 1864 22:53:02 -2024.893757 31.0361 BFGS: 1865 22:53:02 -2025.224395 31.0098 BFGS: 1866 22:53:03 -2025.555404 31.0199 BFGS: 1867 22:53:04 -2025.887186 30.9875 BFGS: 1868 22:53:06 -2026.219752 30.9857 BFGS: 1869 22:53:07 -2026.553693 30.9457 BFGS: 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-2072.858939 24.6106 BFGS: 1968 22:55:15 -2073.686632 24.5365 BFGS: 1969 22:55:17 -2074.541385 24.4595 BFGS: 1970 22:55:18 -2075.420035 24.3481 BFGS: 1971 22:55:19 -2076.326860 24.2308 BFGS: 1972 22:55:20 -2077.258334 24.0788 BFGS: 1973 22:55:20 -2078.217605 23.9159 BFGS: 1974 22:55:21 -2079.198270 23.7201 BFGS: 1975 22:55:23 -2080.203665 23.5173 BFGS: 1976 22:55:23 -2081.227856 23.2805 BFGS: 1977 22:55:24 -2082.270775 23.0371 BFGS: 1978 22:55:25 -2083.325130 22.7720 BFGS: 1979 22:55:26 -2084.390205 22.5000 BFGS: 1980 22:55:27 -2085.464848 22.2174 BFGS: 1981 22:55:28 -2086.545536 21.9346 BFGS: 1982 22:55:29 -2087.630557 21.6808 BFGS: 1983 22:55:31 -2088.717774 21.4888 BFGS: 1984 22:55:34 -2089.804277 21.3042 BFGS: 1985 22:55:34 -2090.890563 21.1219 BFGS: 1986 22:55:35 -2091.976094 20.9547 BFGS: 1987 22:55:37 -2093.046669 20.7874 BFGS: 1988 22:55:38 -2094.106470 20.6267 BFGS: 1989 22:55:38 -2095.155140 20.4743 BFGS: 1990 22:55:39 -2096.199116 20.3203 BFGS: 1991 22:55:41 -2097.230365 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2016 22:56:13 -2117.779042 22.1764 BFGS: 2017 22:56:15 -2118.518493 22.3543 BFGS: 2018 22:56:16 -2119.280688 22.4914 BFGS: 2019 22:56:17 -2120.002293 22.6099 BFGS: 2020 22:56:18 -2120.678744 22.6580 BFGS: 2021 22:56:19 -2121.284348 22.6983 BFGS: 2022 22:56:19 -2121.868834 22.6700 BFGS: 2023 22:56:21 -2122.416639 22.6476 BFGS: 2024 22:56:22 -2122.955210 22.5630 BFGS: 2025 22:56:23 -2123.473713 22.4917 BFGS: 2026 22:56:24 -2123.985960 22.3694 BFGS: 2027 22:56:26 -2124.487513 22.2627 BFGS: 2028 22:56:27 -2124.981488 22.1143 BFGS: 2029 22:56:28 -2125.468399 21.9850 BFGS: 2030 22:56:30 -2125.948668 21.8259 BFGS: 2031 22:56:32 -2126.424527 21.6854 BFGS: 2032 22:56:33 -2126.894132 21.5203 BFGS: 2033 22:56:34 -2127.359507 21.3764 BFGS: 2034 22:56:37 -2127.817982 21.2118 BFGS: 2035 22:56:38 -2128.272610 21.0716 BFGS: 2036 22:56:39 -2128.720338 20.9126 BFGS: 2037 22:56:39 -2129.164975 20.7807 BFGS: 2038 22:56:40 -2129.603430 20.6312 BFGS: 2039 22:56:42 -2130.037973 20.5113 BFGS: 2040 22:56:43 -2130.467589 20.3739 BFGS: 2041 22:56:44 -2130.895718 20.2728 BFGS: 2042 22:56:45 -2131.318407 20.1450 BFGS: 2043 22:56:46 -2131.741287 20.0550 BFGS: 2044 22:56:48 -2132.160578 19.9416 BFGS: 2045 22:56:51 -2132.579163 19.8644 BFGS: 2046 22:56:52 -2132.996403 19.7654 BFGS: 2047 22:56:53 -2133.414927 19.9574 BFGS: 2048 22:56:54 -2133.832678 20.2599 BFGS: 2049 22:56:56 -2134.252086 20.5581 BFGS: 2050 22:56:57 -2134.671048 20.8575 BFGS: 2051 22:56:59 -2135.092161 21.1525 BFGS: 2052 22:57:00 -2135.514623 21.4449 BFGS: 2053 22:57:01 -2135.940323 21.7311 BFGS: 2054 22:57:02 -2136.368057 22.0185 BFGS: 2055 22:57:04 -2136.800059 22.2983 BFGS: 2056 22:57:06 -2137.232540 22.5792 BFGS: 2057 22:57:07 -2137.670091 22.8518 BFGS: 2058 22:57:09 -2138.109781 23.1228 BFGS: 2059 22:57:11 -2138.553769 23.3914 BFGS: 2060 22:57:11 -2138.999231 23.6556 BFGS: 2061 22:57:12 -2139.449160 23.9120 BFGS: 2062 22:57:13 -2139.902464 24.1649 BFGS: 2063 22:57:15 -2140.359761 24.4169 BFGS: 2064 22:57:17 -2140.817899 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-2164.419019 33.8156 BFGS: 2114 22:58:37 -2164.914300 33.9509 BFGS: 2115 22:58:38 -2165.412655 34.0815 BFGS: 2116 22:58:39 -2165.913830 34.2097 BFGS: 2117 22:58:40 -2166.418519 34.3306 BFGS: 2118 22:58:41 -2166.924136 34.4561 BFGS: 2119 22:58:43 -2167.434579 34.5751 BFGS: 2120 22:58:44 -2167.948349 34.6954 BFGS: 2121 22:58:46 -2168.466793 34.8091 BFGS: 2122 22:58:47 -2168.989214 34.9224 BFGS: 2123 22:58:48 -2169.517634 35.0288 BFGS: 2124 22:58:49 -2170.049143 35.1416 BFGS: 2125 22:58:50 -2170.586491 35.2459 BFGS: 2126 22:58:51 -2171.128819 35.3502 BFGS: 2127 22:58:51 -2171.678169 35.4494 BFGS: 2128 22:58:53 -2172.233399 35.5487 BFGS: 2129 22:58:55 -2172.796179 35.6439 BFGS: 2130 22:58:56 -2173.365807 35.7393 BFGS: 2131 22:58:57 -2173.943754 35.8310 BFGS: 2132 22:58:59 -2174.529883 35.9211 BFGS: 2133 22:58:59 -2175.125120 36.0107 BFGS: 2134 22:59:01 -2175.728608 36.1012 BFGS: 2135 22:59:03 -2176.342359 36.1883 BFGS: 2136 22:59:06 -2176.965669 36.2758 BFGS: 2137 22:59:07 -2177.599185 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-2966.524276 17.5836 BFGS: 9856 01:08:20 -2966.524276 17.5836 BFGS: 9857 01:08:21 -2966.524276 17.5836 BFGS: 9858 01:08:21 -2966.524276 17.5836 BFGS: 9859 01:08:21 -2966.524276 17.5836 BFGS: 9860 01:08:22 -2966.524276 17.5836 BFGS: 9861 01:08:22 -2966.524276 17.5836 BFGS: 9862 01:08:22 -2966.524276 17.5836 BFGS: 9863 01:08:23 -2966.524276 17.5836 BFGS: 9864 01:08:23 -2966.524276 17.5836 BFGS: 9865 01:08:24 -2966.524276 17.5836 BFGS: 9866 01:08:24 -2966.524276 17.5836 BFGS: 9867 01:08:25 -2966.524276 17.5836 BFGS: 9868 01:08:25 -2966.524276 17.5836 BFGS: 9869 01:08:25 -2966.524276 17.5836 BFGS: 9870 01:08:26 -2966.524276 17.5836 BFGS: 9871 01:08:26 -2966.524276 17.5836 BFGS: 9872 01:08:27 -2966.524276 17.5836 BFGS: 9873 01:08:27 -2966.524276 17.5836 BFGS: 9874 01:08:27 -2966.524276 17.5836 BFGS: 9875 01:08:28 -2966.524276 17.5836 BFGS: 9876 01:08:28 -2966.524276 17.5836 BFGS: 9877 01:08:28 -2966.524276 17.5836 BFGS: 9878 01:08:29 -2966.524276 17.5836 BFGS: 9879 01:08:29 -2966.524276 17.5836 BFGS: 9880 01:08:30 -2966.524276 17.5836 BFGS: 9881 01:08:30 -2966.524276 17.5836 BFGS: 9882 01:08:30 -2966.524276 17.5836 BFGS: 9883 01:08:31 -2966.524276 17.5836 BFGS: 9884 01:08:31 -2966.524276 17.5836 BFGS: 9885 01:08:32 -2966.524276 17.5836 BFGS: 9886 01:08:32 -2966.524276 17.5836 BFGS: 9887 01:08:33 -2966.524276 17.5836 BFGS: 9888 01:08:33 -2966.524276 17.5836 BFGS: 9889 01:08:33 -2966.524276 17.5836 BFGS: 9890 01:08:33 -2966.524276 17.5836 BFGS: 9891 01:08:34 -2966.524276 17.5836 BFGS: 9892 01:08:34 -2966.524276 17.5836 BFGS: 9893 01:08:35 -2966.524276 17.5836 BFGS: 9894 01:08:35 -2966.524276 17.5836 BFGS: 9895 01:08:35 -2966.524276 17.5836 BFGS: 9896 01:08:36 -2966.524276 17.5836 BFGS: 9897 01:08:36 -2966.524276 17.5836 BFGS: 9898 01:08:37 -2966.524276 17.5836 BFGS: 9899 01:08:37 -2966.524276 17.5836 BFGS: 9900 01:08:37 -2966.524276 17.5836 BFGS: 9901 01:08:38 -2966.524276 17.5836 BFGS: 9902 01:08:38 -2966.524276 17.5836 BFGS: 9903 01:08:38 -2966.524276 17.5836 BFGS: 9904 01:08:39 -2966.524276 17.5836 BFGS: 9905 01:08:39 -2966.524276 17.5836 BFGS: 9906 01:08:39 -2966.524276 17.5836 BFGS: 9907 01:08:40 -2966.524276 17.5836 BFGS: 9908 01:08:40 -2966.524276 17.5836 BFGS: 9909 01:08:40 -2966.524276 17.5836 BFGS: 9910 01:08:41 -2966.524276 17.5836 BFGS: 9911 01:08:41 -2966.524276 17.5836 BFGS: 9912 01:08:41 -2966.524276 17.5836 BFGS: 9913 01:08:42 -2966.524276 17.5836 BFGS: 9914 01:08:42 -2966.524276 17.5836 BFGS: 9915 01:08:42 -2966.524276 17.5836 BFGS: 9916 01:08:43 -2966.524276 17.5836 BFGS: 9917 01:08:43 -2966.524276 17.5836 BFGS: 9918 01:08:43 -2966.524276 17.5836 BFGS: 9919 01:08:44 -2966.524276 17.5836 BFGS: 9920 01:08:44 -2966.524276 17.5836 BFGS: 9921 01:08:45 -2966.524276 17.5836 BFGS: 9922 01:08:45 -2966.524276 17.5836 BFGS: 9923 01:08:45 -2966.524276 17.5836 BFGS: 9924 01:08:46 -2966.524276 17.5836 BFGS: 9925 01:08:46 -2966.524276 17.5836 BFGS: 9926 01:08:46 -2966.524276 17.5836 BFGS: 9927 01:08:47 -2966.524276 17.5836 BFGS: 9928 01:08:47 -2966.524276 17.5836 BFGS: 9929 01:08:47 -2966.524276 17.5836 BFGS: 9930 01:08:48 -2966.524276 17.5836 BFGS: 9931 01:08:48 -2966.524276 17.5836 BFGS: 9932 01:08:49 -2966.524276 17.5836 BFGS: 9933 01:08:49 -2966.524276 17.5836 BFGS: 9934 01:08:49 -2966.524276 17.5836 BFGS: 9935 01:08:50 -2966.524276 17.5836 BFGS: 9936 01:08:50 -2966.524276 17.5836 BFGS: 9937 01:08:50 -2966.524276 17.5836 BFGS: 9938 01:08:51 -2966.524276 17.5836 BFGS: 9939 01:08:51 -2966.524276 17.5836 BFGS: 9940 01:08:51 -2966.524276 17.5836 BFGS: 9941 01:08:52 -2966.524276 17.5836 BFGS: 9942 01:08:52 -2966.524276 17.5836 BFGS: 9943 01:08:53 -2966.524276 17.5836 BFGS: 9944 01:08:53 -2966.524276 17.5836 BFGS: 9945 01:08:53 -2966.524276 17.5836 BFGS: 9946 01:08:54 -2966.524276 17.5836 BFGS: 9947 01:08:54 -2966.524276 17.5836 BFGS: 9948 01:08:54 -2966.524276 17.5836 BFGS: 9949 01:08:55 -2966.524276 17.5836 BFGS: 9950 01:08:55 -2966.524276 17.5836 BFGS: 9951 01:08:55 -2966.524276 17.5836 BFGS: 9952 01:08:56 -2966.524276 17.5836 BFGS: 9953 01:08:56 -2966.524276 17.5836 BFGS: 9954 01:08:57 -2966.524276 17.5836 BFGS: 9955 01:08:57 -2966.524276 17.5836 BFGS: 9956 01:08:57 -2966.524276 17.5836 BFGS: 9957 01:08:58 -2966.524276 17.5836 BFGS: 9958 01:08:58 -2966.524276 17.5836 BFGS: 9959 01:08:58 -2966.524276 17.5836 BFGS: 9960 01:08:59 -2966.524276 17.5836 BFGS: 9961 01:08:59 -2966.524276 17.5836 BFGS: 9962 01:08:59 -2966.524276 17.5836 BFGS: 9963 01:09:00 -2966.524276 17.5836 BFGS: 9964 01:09:00 -2966.524276 17.5836 BFGS: 9965 01:09:01 -2966.524276 17.5836 BFGS: 9966 01:09:01 -2966.524276 17.5836 BFGS: 9967 01:09:01 -2966.524276 17.5836 BFGS: 9968 01:09:02 -2966.524276 17.5836 BFGS: 9969 01:09:02 -2966.524276 17.5836 BFGS: 9970 01:09:03 -2966.524276 17.5836 BFGS: 9971 01:09:03 -2966.524276 17.5836 BFGS: 9972 01:09:03 -2966.524276 17.5836 BFGS: 9973 01:09:04 -2966.524276 17.5836 BFGS: 9974 01:09:04 -2966.524276 17.5836 BFGS: 9975 01:09:04 -2966.524276 17.5836 BFGS: 9976 01:09:05 -2966.524276 17.5836 BFGS: 9977 01:09:05 -2966.524276 17.5836 BFGS: 9978 01:09:05 -2966.524276 17.5836 BFGS: 9979 01:09:06 -2966.524276 17.5836 BFGS: 9980 01:09:06 -2966.524276 17.5836 BFGS: 9981 01:09:06 -2966.524276 17.5836 BFGS: 9982 01:09:07 -2966.524276 17.5836 BFGS: 9983 01:09:07 -2966.524276 17.5836 BFGS: 9984 01:09:08 -2966.524276 17.5836 BFGS: 9985 01:09:08 -2966.524276 17.5836 BFGS: 9986 01:09:09 -2966.524276 17.5836 BFGS: 9987 01:09:09 -2966.524276 17.5836 BFGS: 9988 01:09:09 -2966.524276 17.5836 BFGS: 9989 01:09:10 -2966.524276 17.5836 BFGS: 9990 01:09:10 -2966.524276 17.5836 BFGS: 9991 01:09:11 -2966.524276 17.5836 BFGS: 9992 01:09:11 -2966.524276 17.5836 BFGS: 9993 01:09:11 -2966.524276 17.5836 BFGS: 9994 01:09:12 -2966.524276 17.5836 BFGS: 9995 01:09:12 -2966.524276 17.5836 BFGS: 9996 01:09:12 -2966.524276 17.5836 BFGS: 9997 01:09:13 -2966.524276 17.5836 BFGS: 9998 01:09:13 -2966.524276 17.5836 BFGS: 9999 01:09:14 -2966.524276 17.5836 BFGS: 10000 01:09:14 -2966.524276 17.5836 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 66.38035270148463 eV/Angstrom Maximum stress component: 4.474530807737775 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 = [[5.33735000e-01 7.02171566e-01 5.23035731e-02] [4.66265000e-01 7.02171566e-01 4.47696427e-01] [3.37349998e-02 2.02171566e-01 5.23035731e-02] [9.66265000e-01 2.02171566e-01 4.47696427e-01] [4.66265000e-01 2.97828434e-01 9.47696427e-01] [5.33735000e-01 2.97828434e-01 5.52303573e-01] [9.66265000e-01 7.97828434e-01 9.47696427e-01] [3.37349998e-02 7.97828434e-01 5.52303573e-01] [6.30008494e-01 1.30410023e-01 1.66855922e-01] [3.69991506e-01 1.30410023e-01 3.33144078e-01] [1.30008494e-01 6.30410023e-01 1.66855922e-01] [8.69991506e-01 6.30410023e-01 3.33144078e-01] [3.69991506e-01 8.69589977e-01 8.33144078e-01] [6.30008494e-01 8.69589977e-01 6.66855922e-01] [8.69991506e-01 3.69589977e-01 8.33144078e-01] [1.30008494e-01 3.69589977e-01 6.66855922e-01] [4.11643856e-01 7.48252249e-01 3.14302762e-01] [5.88356144e-01 7.48252249e-01 1.85697238e-01] [9.11643856e-01 2.48252249e-01 3.14302762e-01] [8.83561437e-02 2.48252249e-01 1.85697238e-01] [5.88356144e-01 2.51747751e-01 6.85697238e-01] [4.11643856e-01 2.51747751e-01 8.14302762e-01] [8.83561437e-02 7.51747751e-01 6.85697238e-01] [9.11643856e-01 7.51747751e-01 8.14302762e-01] [3.55545176e-01 7.37235147e-01 2.28323704e-01] [6.44454824e-01 7.37235147e-01 2.71676296e-01] [8.55545176e-01 2.37235147e-01 2.28323704e-01] [1.44454824e-01 2.37235147e-01 2.71676296e-01] [6.44454824e-01 2.62764853e-01 7.71676296e-01] [3.55545176e-01 2.62764853e-01 7.28323704e-01] [1.44454824e-01 7.62764853e-01 7.71676296e-01] [8.55545176e-01 7.62764853e-01 7.28323704e-01] [4.53704867e-01 8.03923530e-01 2.09618280e-01] [5.46295133e-01 8.03923530e-01 2.90381720e-01] [9.53704867e-01 3.03923530e-01 2.09618280e-01] [4.62951325e-02 3.03923530e-01 2.90381720e-01] [5.46295133e-01 1.96076470e-01 7.90381720e-01] [4.53704867e-01 1.96076470e-01 7.09618280e-01] [4.62951325e-02 6.96076470e-01 7.90381720e-01] [9.53704867e-01 6.96076470e-01 7.09618280e-01] [9.18653089e-01 1.84848223e-01 2.83278686e-01] [8.13469113e-02 1.84848223e-01 2.16721314e-01] [4.18653089e-01 6.84848223e-01 2.83278686e-01] [5.81346911e-01 6.84848223e-01 2.16721314e-01] [8.13469113e-02 8.15151777e-01 7.16721314e-01] [9.18653089e-01 8.15151777e-01 7.83278686e-01] [5.81346911e-01 3.15151777e-01 7.16721314e-01] [4.18653089e-01 3.15151777e-01 7.83278686e-01] [1.44883284e-01 7.20380699e-01 2.72186197e-01] [8.55116716e-01 7.20380699e-01 2.27813803e-01] [6.44883284e-01 2.20380699e-01 2.72186197e-01] [3.55116716e-01 2.20380699e-01 2.27813803e-01] [8.55116716e-01 2.79619301e-01 7.27813803e-01] [1.44883284e-01 2.79619301e-01 7.72186197e-01] [3.55116716e-01 7.79619301e-01 7.27813803e-01] [6.44883284e-01 7.79619301e-01 7.72186197e-01] [7.43523302e-01 2.93586129e-01 2.64876438e-01] [2.56476698e-01 2.93586129e-01 2.35123562e-01] [2.43523302e-01 7.93586129e-01 2.64876438e-01] [7.56476698e-01 7.93586129e-01 2.35123562e-01] [2.56476698e-01 7.06413871e-01 7.35123562e-01] [7.43523302e-01 7.06413871e-01 7.64876438e-01] [7.56476698e-01 2.06413871e-01 7.35123562e-01] [2.43523302e-01 2.06413871e-01 7.64876438e-01] [5.17705654e-15 1.46556308e-02 2.50000000e-01] [5.00000000e-01 5.14655631e-01 2.50000000e-01] [1.61152404e-14 9.85344369e-01 7.50000000e-01] [5.00000000e-01 4.85344369e-01 7.50000000e-01] [2.74914186e-02 7.82175763e-01 1.42848504e-01] [9.72508581e-01 7.82175763e-01 3.57151496e-01] [5.27491419e-01 2.82175763e-01 1.42848504e-01] [4.72508581e-01 2.82175763e-01 3.57151496e-01] [9.72508581e-01 2.17824237e-01 8.57151496e-01] [2.74914186e-02 2.17824237e-01 6.42848504e-01] [4.72508581e-01 7.17824237e-01 8.57151496e-01] [5.27491419e-01 7.17824237e-01 6.42848504e-01] [5.36580621e-01 9.24240768e-01 4.00514578e-01] [4.63419379e-01 9.24240768e-01 9.94854221e-02] [3.65806205e-02 4.24240768e-01 4.00514578e-01] [9.63419379e-01 4.24240768e-01 9.94854221e-02] [4.63419379e-01 7.57592324e-02 5.99485422e-01] [5.36580621e-01 7.57592324e-02 9.00514578e-01] [9.63419379e-01 5.75759232e-01 5.99485422e-01] [3.65806205e-02 5.75759232e-01 9.00514578e-01]] cellpar = Cell([[1.9836468247087897, -2.759014975600997e-17, 0.22091315363100367], [7.588869495528809e-18, 8.717241643622128, 2.3004475866175557e-17], [-1.965234851251647, 2.5439797168983025e-18, 7.050802994597502]]) forces = [[-8.23935972e+00 1.12493302e+01 -2.38127027e+01] [ 8.23935972e+00 1.12493302e+01 2.38127027e+01] [-8.23935972e+00 1.12493302e+01 -2.38127027e+01] [ 8.23935972e+00 1.12493302e+01 2.38127027e+01] [ 8.23935972e+00 -1.12493302e+01 2.38127027e+01] [-8.23935972e+00 -1.12493302e+01 -2.38127027e+01] [ 8.23935972e+00 -1.12493302e+01 2.38127027e+01] [-8.23935972e+00 -1.12493302e+01 -2.38127027e+01] [-3.11524322e+01 2.29324193e+00 -3.43205008e+00] [ 3.11524322e+01 2.29324193e+00 3.43205008e+00] [-3.11524322e+01 2.29324193e+00 -3.43205008e+00] [ 3.11524322e+01 2.29324193e+00 3.43205008e+00] [ 3.11524322e+01 -2.29324193e+00 3.43205008e+00] [-3.11524322e+01 -2.29324193e+00 -3.43205008e+00] [ 3.11524322e+01 -2.29324193e+00 3.43205008e+00] [-3.11524322e+01 -2.29324193e+00 -3.43205008e+00] [-1.52025583e+01 -8.88510145e+00 1.49526994e+01] [ 1.52025583e+01 -8.88510145e+00 -1.49526994e+01] [-1.52025583e+01 -8.88510145e+00 1.49526994e+01] [ 1.52025583e+01 -8.88510145e+00 -1.49526994e+01] [ 1.52025583e+01 8.88510145e+00 -1.49526994e+01] [-1.52025583e+01 8.88510145e+00 1.49526994e+01] [ 1.52025583e+01 8.88510145e+00 -1.49526994e+01] [-1.52025583e+01 8.88510145e+00 1.49526994e+01] [ 6.63803527e+01 5.59477695e+00 7.73245730e+00] [-6.63803527e+01 5.59477695e+00 -7.73245730e+00] [ 6.63803527e+01 5.59477695e+00 7.73245730e+00] [-6.63803527e+01 5.59477695e+00 -7.73245730e+00] [-6.63803527e+01 -5.59477695e+00 -7.73245730e+00] [ 6.63803527e+01 -5.59477695e+00 7.73245730e+00] [-6.63803527e+01 -5.59477695e+00 -7.73245730e+00] [ 6.63803527e+01 -5.59477695e+00 7.73245730e+00] [-1.68022680e+01 -9.73165264e+00 8.02494401e+00] [ 1.68022680e+01 -9.73165264e+00 -8.02494401e+00] [-1.68022680e+01 -9.73165264e+00 8.02494401e+00] [ 1.68022680e+01 -9.73165264e+00 -8.02494401e+00] [ 1.68022680e+01 9.73165264e+00 -8.02494401e+00] [-1.68022680e+01 9.73165264e+00 8.02494401e+00] [ 1.68022680e+01 9.73165264e+00 -8.02494401e+00] [-1.68022680e+01 9.73165264e+00 8.02494401e+00] [-4.36833471e+00 2.69418958e-01 -2.18715706e+00] [ 4.36833471e+00 2.69418958e-01 2.18715706e+00] [-4.36833471e+00 2.69418958e-01 -2.18715706e+00] [ 4.36833471e+00 2.69418958e-01 2.18715706e+00] [ 4.36833471e+00 -2.69418958e-01 2.18715706e+00] [-4.36833471e+00 -2.69418958e-01 -2.18715706e+00] [ 4.36833471e+00 -2.69418958e-01 2.18715706e+00] [-4.36833471e+00 -2.69418958e-01 -2.18715706e+00] [-1.58991581e+01 -6.77451621e+00 1.33692800e+00] [ 1.58991581e+01 -6.77451621e+00 -1.33692800e+00] [-1.58991581e+01 -6.77451621e+00 1.33692800e+00] [ 1.58991581e+01 -6.77451621e+00 -1.33692800e+00] [ 1.58991581e+01 6.77451621e+00 -1.33692800e+00] [-1.58991581e+01 6.77451621e+00 1.33692800e+00] [ 1.58991581e+01 6.77451621e+00 -1.33692800e+00] [-1.58991581e+01 6.77451621e+00 1.33692800e+00] [ 7.74475027e+00 -2.22584854e+00 -1.15446706e+01] [-7.74475027e+00 -2.22584854e+00 1.15446706e+01] [ 7.74475027e+00 -2.22584854e+00 -1.15446706e+01] [-7.74475027e+00 -2.22584854e+00 1.15446706e+01] [-7.74475027e+00 2.22584854e+00 1.15446706e+01] [ 7.74475027e+00 2.22584854e+00 -1.15446706e+01] [-7.74475027e+00 2.22584854e+00 1.15446706e+01] [ 7.74475027e+00 2.22584854e+00 -1.15446706e+01] [-2.91010412e-18 -3.34280104e+00 -8.82152737e-18] [-2.91010412e-18 -3.34280104e+00 -8.82152737e-18] [ 2.91010412e-18 3.34280104e+00 8.82152737e-18] [ 2.91010412e-18 3.34280104e+00 8.82152737e-18] [-4.13733895e+00 3.36827401e+00 8.69896212e+00] [ 4.13733895e+00 3.36827401e+00 -8.69896212e+00] [-4.13733895e+00 3.36827401e+00 8.69896212e+00] [ 4.13733895e+00 3.36827401e+00 -8.69896212e+00] [ 4.13733895e+00 -3.36827401e+00 -8.69896212e+00] [-4.13733895e+00 -3.36827401e+00 8.69896212e+00] [ 4.13733895e+00 -3.36827401e+00 -8.69896212e+00] [-4.13733895e+00 -3.36827401e+00 8.69896212e+00] [-1.22940462e+01 -4.41343532e+00 -5.75991683e+00] [ 1.22940462e+01 -4.41343532e+00 5.75991683e+00] [-1.22940462e+01 -4.41343532e+00 -5.75991683e+00] [ 1.22940462e+01 -4.41343532e+00 5.75991683e+00] [ 1.22940462e+01 4.41343532e+00 5.75991683e+00] [-1.22940462e+01 4.41343532e+00 -5.75991683e+00] [ 1.22940462e+01 4.41343532e+00 5.75991683e+00] [-1.22940462e+01 4.41343532e+00 -5.75991683e+00]] stress = [ 1.12467561e+00 3.68416814e+00 4.47453081e+00 1.25926956e-17 -2.18126067e+00 4.04250855e-17] energy per atom = -35.31576518978236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0