element(s): ['B', 'H', 'O'] AFLOW prototype label: ABC2_cP96_218_i_i_2i Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9668', '0.78309535', '0.9183749', '0.30745395', '0.069549268', '0.88977017', '0.3334457', '0.91925349', '0.8319786', '0.29979828', '0.67817679', '0.85471131', '0.42651928'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'O', 'O'] representative atom coordinates = [[0.78309535 0.9183749 0.30745395] [0.06954927 0.88977017 0.3334457 ] [0.91925349 0.8319786 0.29979828] [0.67817679 0.85471131 0.42651928]] spacegroup = 218 cell = [[8.9668, 0, 0], [0, 8.9668, 0], [0, 0, 8.9668]] ========================================= Step Time Energy fmax BFGS: 0 11:08:11 -591.014413 13.1355 BFGS: 1 11:08:11 -619.385059 5.7799 BFGS: 2 11:08:11 -617.841713 11.5946 BFGS: 3 11:08:11 -627.284468 5.1674 BFGS: 4 11:08:11 -634.644968 5.7478 BFGS: 5 11:08:12 -641.736466 6.5140 BFGS: 6 11:08:12 -652.561381 7.2680 BFGS: 7 11:08:12 -668.060316 7.7631 BFGS: 8 11:08:12 -673.341439 8.6545 BFGS: 9 11:08:12 -676.439608 7.2721 BFGS: 10 11:08:12 -678.116411 7.2371 BFGS: 11 11:08:12 -679.604360 7.1961 BFGS: 12 11:08:13 -681.002348 7.1603 BFGS: 13 11:08:13 -682.346764 7.1288 BFGS: 14 11:08:13 -683.654019 7.1004 BFGS: 15 11:08:13 -684.932888 7.0741 BFGS: 16 11:08:13 -686.188729 7.0495 BFGS: 17 11:08:14 -687.425175 7.0260 BFGS: 18 11:08:14 -688.644898 7.0034 BFGS: 19 11:08:14 -689.849987 6.9816 BFGS: 20 11:08:14 -691.042152 6.9604 BFGS: 21 11:08:14 -692.223323 6.9417 BFGS: 22 11:08:14 -693.395441 6.9215 BFGS: 23 11:08:14 -694.558265 6.9017 BFGS: 24 11:08:15 -695.713553 6.8849 BFGS: 25 11:08:15 -696.862499 6.8662 BFGS: 26 11:08:15 -698.004961 6.8476 BFGS: 27 11:08:15 -699.142884 6.8337 BFGS: 28 11:08:15 -700.277653 6.8164 BFGS: 29 11:08:15 -701.407563 6.8002 BFGS: 30 11:08:15 -702.533545 6.7830 BFGS: 31 11:08:16 -703.655999 6.7658 BFGS: 32 11:08:16 -704.775598 6.7491 BFGS: 33 11:08:16 -705.892827 6.7325 BFGS: 34 11:08:16 -707.008237 6.7164 BFGS: 35 11:08:16 -708.122307 6.7004 BFGS: 36 11:08:17 -709.235528 6.6849 BFGS: 37 11:08:17 -710.348354 6.6696 BFGS: 38 11:08:17 -711.461223 6.6546 BFGS: 39 11:08:17 -712.574517 6.6400 BFGS: 40 11:08:17 -713.688538 6.6256 BFGS: 41 11:08:17 -714.803372 6.6114 BFGS: 42 11:08:17 -715.914913 6.5966 BFGS: 43 11:08:17 -716.993792 6.5739 BFGS: 44 11:08:17 -718.029429 6.5456 BFGS: 45 11:08:17 -719.039488 6.5121 BFGS: 46 11:08:18 -720.036196 6.4805 BFGS: 47 11:08:18 -721.026116 6.4499 BFGS: 48 11:08:18 -722.008444 6.4191 BFGS: 49 11:08:18 -722.979510 6.3863 BFGS: 50 11:08:18 -723.947936 6.3541 BFGS: 51 11:08:18 -724.911631 6.3247 BFGS: 52 11:08:18 -725.871094 6.2935 BFGS: 53 11:08:18 -726.823963 6.2648 BFGS: 54 11:08:18 -727.776049 6.2342 BFGS: 55 11:08:19 -728.718811 6.2036 BFGS: 56 11:08:19 -729.653909 6.1720 BFGS: 57 11:08:19 -730.582366 6.1408 BFGS: 58 11:08:19 -731.504528 6.1119 BFGS: 59 11:08:19 -732.416101 6.0798 BFGS: 60 11:08:19 -733.324315 6.0465 BFGS: 61 11:08:19 -734.227921 6.0143 BFGS: 62 11:08:20 -735.125281 5.9804 BFGS: 63 11:08:20 -736.017205 5.9474 BFGS: 64 11:08:20 -736.902734 5.9128 BFGS: 65 11:08:20 -737.782882 5.8789 BFGS: 66 11:08:20 -738.657027 5.8455 BFGS: 67 11:08:21 -739.531753 5.8114 BFGS: 68 11:08:21 -740.396987 5.7754 BFGS: 69 11:08:21 -741.256021 5.7417 BFGS: 70 11:08:21 -742.109512 5.7071 BFGS: 71 11:08:21 -742.953680 5.6725 BFGS: 72 11:08:21 -743.795940 5.6410 BFGS: 73 11:08:21 -744.626175 5.6031 BFGS: 74 11:08:21 -745.456882 5.5649 BFGS: 75 11:08:21 -746.284275 5.5270 BFGS: 76 11:08:21 -747.107115 5.4904 BFGS: 77 11:08:21 -747.920949 5.4517 BFGS: 78 11:08:22 -748.732802 5.4152 BFGS: 79 11:08:22 -749.545855 5.3770 BFGS: 80 11:08:22 -750.350486 5.3373 BFGS: 81 11:08:22 -751.149667 5.2982 BFGS: 82 11:08:22 -751.943378 5.2581 BFGS: 83 11:08:22 -752.732467 5.2187 BFGS: 84 11:08:22 -753.516294 5.1784 BFGS: 85 11:08:22 -754.295633 5.1390 BFGS: 86 11:08:22 -755.069768 5.0987 BFGS: 87 11:08:23 -755.839519 5.0595 BFGS: 88 11:08:23 -756.604141 5.0195 BFGS: 89 11:08:23 -757.364493 4.9807 BFGS: 90 11:08:23 -758.119817 4.9414 BFGS: 91 11:08:23 -758.870994 4.9034 BFGS: 92 11:08:23 -759.617279 4.8651 BFGS: 93 11:08:23 -760.359655 4.8310 BFGS: 94 11:08:23 -761.098613 4.7944 BFGS: 95 11:08:23 -761.833074 4.7592 BFGS: 96 11:08:23 -762.563058 4.7270 BFGS: 97 11:08:23 -763.288725 4.6945 BFGS: 98 11:08:23 -764.011903 4.6624 BFGS: 99 11:08:24 -764.732408 4.6335 BFGS: 100 11:08:24 -765.449041 4.6047 BFGS: 101 11:08:24 -766.165161 4.5778 BFGS: 102 11:08:24 -766.880007 4.5524 BFGS: 103 11:08:24 -767.594741 4.5285 BFGS: 104 11:08:24 -768.315871 4.5062 BFGS: 105 11:08:24 -769.045486 4.4859 BFGS: 106 11:08:24 -769.783478 4.4675 BFGS: 107 11:08:24 -770.530667 4.4540 BFGS: 108 11:08:24 -771.292153 4.4406 BFGS: 109 11:08:24 -772.059216 4.4292 BFGS: 110 11:08:24 -772.835606 4.4222 BFGS: 111 11:08:25 -773.636546 4.4153 BFGS: 112 11:08:25 -774.464893 4.4168 BFGS: 113 11:08:25 -775.275314 4.4178 BFGS: 114 11:08:25 -776.101003 4.4225 BFGS: 115 11:08:25 -776.947141 4.4309 BFGS: 116 11:08:25 -777.810142 4.4449 BFGS: 117 11:08:25 -778.697718 4.4617 BFGS: 118 11:08:25 -779.601341 4.4806 BFGS: 119 11:08:25 -780.529786 4.5068 BFGS: 120 11:08:25 -781.476064 4.5370 BFGS: 121 11:08:25 -782.447035 4.5728 BFGS: 122 11:08:26 -783.440690 4.6134 BFGS: 123 11:08:26 -784.462042 4.6599 BFGS: 124 11:08:26 -785.507167 4.7135 BFGS: 125 11:08:26 -786.568415 4.7703 BFGS: 126 11:08:26 -787.668033 4.8328 BFGS: 127 11:08:26 -788.796612 4.8999 BFGS: 128 11:08:26 -789.944543 4.9732 BFGS: 129 11:08:26 -791.126906 5.0515 BFGS: 130 11:08:26 -792.331913 5.1350 BFGS: 131 11:08:26 -793.565616 5.2225 BFGS: 132 11:08:27 -794.818408 5.3133 BFGS: 133 11:08:27 -796.095733 5.4073 BFGS: 134 11:08:27 -797.394666 5.5052 BFGS: 135 11:08:27 -798.710099 5.6040 BFGS: 136 11:08:27 -800.055777 5.7025 BFGS: 137 11:08:27 -801.435306 5.8120 BFGS: 138 11:08:27 -802.894100 5.9196 BFGS: 139 11:08:27 -804.328665 6.0244 BFGS: 140 11:08:27 -805.780746 6.1301 BFGS: 141 11:08:27 -807.288878 6.2395 BFGS: 142 11:08:27 -808.812640 6.3489 BFGS: 143 11:08:28 -810.376386 6.4594 BFGS: 144 11:08:28 -811.992524 6.5723 BFGS: 145 11:08:28 -813.655241 6.6870 BFGS: 146 11:08:28 -815.371196 6.8111 BFGS: 147 11:08:28 -817.123576 6.9295 BFGS: 148 11:08:28 -818.968148 7.0507 BFGS: 149 11:08:28 -820.873466 7.1757 BFGS: 150 11:08:28 -822.879586 7.3049 BFGS: 151 11:08:28 -825.025083 7.4426 BFGS: 152 11:08:28 -827.283454 7.5835 BFGS: 153 11:08:28 -829.686740 7.7283 BFGS: 154 11:08:28 -832.276314 7.8844 BFGS: 155 11:08:29 -835.102571 8.0453 BFGS: 156 11:08:29 -838.247436 8.2198 BFGS: 157 11:08:29 -841.816120 8.4038 BFGS: 158 11:08:29 -845.918036 8.6030 BFGS: 159 11:08:29 -850.637963 8.8071 BFGS: 160 11:08:29 -856.221484 9.0182 BFGS: 161 11:08:29 -862.783267 9.2184 BFGS: 162 11:08:29 -869.979559 9.3794 BFGS: 163 11:08:29 -876.485442 9.4549 BFGS: 164 11:08:29 -880.986514 9.4540 BFGS: 165 11:08:29 -886.401339 9.3864 BFGS: 166 11:08:30 -893.317368 9.1874 BFGS: 167 11:08:30 -897.995731 8.9375 BFGS: 168 11:08:30 -901.340789 8.8013 BFGS: 169 11:08:30 -904.250914 8.6811 BFGS: 170 11:08:30 -906.965153 8.6207 BFGS: 171 11:08:30 -909.580014 8.5486 BFGS: 172 11:08:30 -912.146449 8.4921 BFGS: 173 11:08:30 -914.794301 8.4403 BFGS: 174 11:08:30 -917.935816 8.3262 BFGS: 175 11:08:30 -921.205165 8.1451 BFGS: 176 11:08:31 -923.579672 8.0079 BFGS: 177 11:08:31 -926.128031 9.1656 BFGS: 178 11:08:31 -928.406573 9.6607 BFGS: 179 11:08:31 -930.827111 10.1893 BFGS: 180 11:08:31 -933.323735 10.5705 BFGS: 181 11:08:31 -935.862910 10.8810 BFGS: 182 11:08:31 -938.419557 11.1245 BFGS: 183 11:08:31 -940.988444 11.3245 BFGS: 184 11:08:32 -943.627780 11.4626 BFGS: 185 11:08:32 -946.400024 11.5271 BFGS: 186 11:08:32 -949.409557 11.4811 BFGS: 187 11:08:32 -952.778047 11.2536 BFGS: 188 11:08:32 -956.418534 10.7899 BFGS: 189 11:08:32 -959.897803 10.2051 BFGS: 190 11:08:32 -963.320913 9.6463 BFGS: 191 11:08:32 -966.794908 9.0933 BFGS: 192 11:08:32 -970.519955 8.5727 BFGS: 193 11:08:32 -974.607671 8.0213 BFGS: 194 11:08:32 -979.366992 7.4751 BFGS: 195 11:08:33 -985.118283 7.6380 BFGS: 196 11:08:33 -991.572430 9.8226 BFGS: 197 11:08:33 -998.040609 12.4267 BFGS: 198 11:08:33 -1003.090012 14.4037 BFGS: 199 11:08:33 -1006.894912 16.2467 BFGS: 200 11:08:33 -1010.174363 17.4805 BFGS: 201 11:08:33 -1012.970476 18.8465 BFGS: 202 11:08:33 -1015.588636 19.7326 BFGS: 203 11:08:33 -1018.028154 20.5109 BFGS: 204 11:08:33 -1020.530547 21.0958 BFGS: 205 11:08:33 -1023.025978 21.3634 BFGS: 206 11:08:33 -1025.724205 21.6243 BFGS: 207 11:08:34 -1028.540004 21.3814 BFGS: 208 11:08:34 -1031.712661 21.3434 BFGS: 209 11:08:34 -1035.280228 20.6848 BFGS: 210 11:08:34 -1039.218497 20.2338 BFGS: 211 11:08:34 -1043.762060 19.4244 BFGS: 212 11:08:34 -1048.868512 18.5979 BFGS: 213 11:08:34 -1052.886737 18.1204 BFGS: 214 11:08:34 -1061.885244 17.4609 BFGS: 215 11:08:34 -1065.004942 17.5902 BFGS: 216 11:08:34 -1067.749192 17.7537 BFGS: 217 11:08:34 -1070.094438 17.9262 BFGS: 218 11:08:35 -1071.978396 18.0585 BFGS: 219 11:08:35 -1073.692550 18.1624 BFGS: 220 11:08:35 -1075.370624 18.2473 BFGS: 221 11:08:35 -1077.064761 18.3154 BFGS: 222 11:08:35 -1078.802320 18.3750 BFGS: 223 11:08:35 -1080.629108 18.4046 BFGS: 224 11:08:35 -1082.534220 18.4272 BFGS: 225 11:08:35 -1084.530925 18.4359 BFGS: 226 11:08:35 -1086.632999 18.4350 BFGS: 227 11:08:35 -1088.854264 18.4226 BFGS: 228 11:08:36 -1091.208311 18.4006 BFGS: 229 11:08:36 -1093.758288 18.3593 BFGS: 230 11:08:36 -1096.476772 18.3115 BFGS: 231 11:08:36 -1099.349865 18.2607 BFGS: 232 11:08:36 -1102.389963 18.2026 BFGS: 233 11:08:36 -1105.598007 18.1413 BFGS: 234 11:08:36 -1108.970814 18.0794 BFGS: 235 11:08:36 -1112.526309 18.0025 BFGS: 236 11:08:36 -1116.232487 17.9249 BFGS: 237 11:08:37 -1120.055946 17.8454 BFGS: 238 11:08:37 -1123.960862 17.7651 BFGS: 239 11:08:37 -1127.925086 17.6825 BFGS: 240 11:08:37 -1131.875566 17.6024 BFGS: 241 11:08:37 -1135.758380 17.5211 BFGS: 242 11:08:37 -1139.496050 17.4473 BFGS: 243 11:08:37 -1143.009997 17.3802 BFGS: 244 11:08:38 -1146.246721 17.3253 BFGS: 245 11:08:38 -1149.178063 17.2748 BFGS: 246 11:08:38 -1151.782653 17.2334 BFGS: 247 11:08:38 -1154.008365 17.1809 BFGS: 248 11:08:38 -1157.290896 17.0610 BFGS: 249 11:08:38 -1160.728290 16.9086 BFGS: 250 11:08:38 -1164.430059 16.7494 BFGS: 251 11:08:38 -1168.240521 16.5761 BFGS: 252 11:08:38 -1172.148617 16.4038 BFGS: 253 11:08:38 -1176.150207 16.2264 BFGS: 254 11:08:38 -1180.225394 16.0465 BFGS: 255 11:08:39 -1184.369484 15.8684 BFGS: 256 11:08:39 -1188.581002 15.6893 BFGS: 257 11:08:39 -1192.873382 15.5052 BFGS: 258 11:08:39 -1197.288924 15.3196 BFGS: 259 11:08:39 -1201.861252 15.1331 BFGS: 260 11:08:39 -1206.638064 14.9449 BFGS: 261 11:08:39 -1211.665064 14.7536 BFGS: 262 11:08:39 -1217.036399 14.9252 BFGS: 263 11:08:39 -1222.840950 15.4133 BFGS: 264 11:08:39 -1229.124395 16.0099 BFGS: 265 11:08:40 -1235.895788 16.7096 BFGS: 266 11:08:40 -1243.037812 17.4680 BFGS: 267 11:08:40 -1250.381721 18.2265 BFGS: 268 11:08:40 -1257.789369 18.9333 BFGS: 269 11:08:40 -1265.166519 19.5618 BFGS: 270 11:08:40 -1272.473427 20.1085 BFGS: 271 11:08:40 -1279.659095 20.5765 BFGS: 272 11:08:40 -1286.719404 20.9820 BFGS: 273 11:08:40 -1292.565972 21.0787 BFGS: 274 11:08:40 -1298.387323 21.1408 BFGS: 275 11:08:40 -1304.214014 21.1682 BFGS: 276 11:08:41 -1310.031199 21.1679 BFGS: 277 11:08:41 -1315.803611 21.1302 BFGS: 278 11:08:41 -1321.473032 21.0466 BFGS: 279 11:08:41 -1326.992538 20.9098 BFGS: 280 11:08:41 -1332.334740 20.7215 BFGS: 281 11:08:41 -1337.504921 20.4842 BFGS: 282 11:08:41 -1342.535576 20.2044 BFGS: 283 11:08:41 -1347.511437 19.8921 BFGS: 284 11:08:41 -1352.474055 19.5513 BFGS: 285 11:08:41 -1357.403891 19.9613 BFGS: 286 11:08:42 -1362.290077 20.7784 BFGS: 287 11:08:42 -1367.124188 21.5867 BFGS: 288 11:08:42 -1371.898940 22.3806 BFGS: 289 11:08:42 -1376.609042 23.1553 BFGS: 290 11:08:42 -1381.244590 23.9045 BFGS: 291 11:08:42 -1385.805950 24.6256 BFGS: 292 11:08:42 -1390.293213 25.3163 BFGS: 293 11:08:42 -1394.705802 25.9724 BFGS: 294 11:08:42 -1399.052835 26.5998 BFGS: 295 11:08:43 -1403.338106 27.1846 BFGS: 296 11:08:43 -1407.575246 27.7347 BFGS: 297 11:08:43 -1411.775960 28.2504 BFGS: 298 11:08:43 -1415.952285 28.7323 BFGS: 299 11:08:43 -1420.115693 29.1808 BFGS: 300 11:08:43 -1424.266914 29.5925 BFGS: 301 11:08:43 -1428.421480 29.9707 BFGS: 302 11:08:43 -1432.584268 30.3151 BFGS: 303 11:08:43 -1436.756512 30.6240 BFGS: 304 11:08:43 -1440.935970 30.8951 BFGS: 305 11:08:44 -1445.117175 31.1252 BFGS: 306 11:08:44 -1449.291684 31.3103 BFGS: 307 11:08:44 -1453.448321 31.4464 BFGS: 308 11:08:44 -1457.573353 31.5292 BFGS: 309 11:08:44 -1461.650536 31.5546 BFGS: 310 11:08:44 -1465.660713 31.5152 BFGS: 311 11:08:44 -1469.573775 31.4096 BFGS: 312 11:08:44 -1473.504310 31.2919 BFGS: 313 11:08:44 -1477.449675 31.1632 BFGS: 314 11:08:45 -1481.417742 31.0259 BFGS: 315 11:08:45 -1485.417937 30.8843 BFGS: 316 11:08:45 -1489.456643 30.7407 BFGS: 317 11:08:45 -1493.538750 30.5959 BFGS: 318 11:08:45 -1497.668562 30.4480 BFGS: 319 11:08:45 -1501.861455 30.3087 BFGS: 320 11:08:45 -1506.104667 30.1611 BFGS: 321 11:08:45 -1510.411226 30.0125 BFGS: 322 11:08:45 -1514.772460 29.8601 BFGS: 323 11:08:45 -1519.204004 29.6994 BFGS: 324 11:08:45 -1523.687475 29.5215 BFGS: 325 11:08:46 -1528.238983 29.3353 BFGS: 326 11:08:46 -1532.854507 29.1298 BFGS: 327 11:08:46 -1537.532140 28.8996 BFGS: 328 11:08:46 -1542.267702 28.6398 BFGS: 329 11:08:46 -1547.056554 28.3378 BFGS: 330 11:08:46 -1551.887172 27.9930 BFGS: 331 11:08:46 -1556.739366 27.5925 BFGS: 332 11:08:46 -1561.599910 27.1325 BFGS: 333 11:08:46 -1566.453236 26.6180 BFGS: 334 11:08:46 -1571.260657 26.0289 BFGS: 335 11:08:47 -1576.006820 25.3836 BFGS: 336 11:08:47 -1580.691616 24.7026 BFGS: 337 11:08:47 -1585.316496 23.9894 BFGS: 338 11:08:47 -1589.879494 23.2394 BFGS: 339 11:08:47 -1594.392438 22.4802 BFGS: 340 11:08:47 -1598.830987 21.7034 BFGS: 341 11:08:47 -1603.231540 20.9432 BFGS: 342 11:08:47 -1607.543335 20.1678 BFGS: 343 11:08:47 -1611.823497 19.4515 BFGS: 344 11:08:47 -1616.019074 19.2098 BFGS: 345 11:08:48 -1620.201282 18.9175 BFGS: 346 11:08:48 -1624.293467 18.5804 BFGS: 347 11:08:48 -1628.417652 18.1653 BFGS: 348 11:08:48 -1632.433608 17.7207 BFGS: 349 11:08:48 -1636.563366 17.5778 BFGS: 350 11:08:48 -1640.448176 17.5264 BFGS: 351 11:08:48 -1644.731112 17.3365 BFGS: 352 11:08:48 -1648.390448 17.3571 BFGS: 353 11:08:48 -1652.636000 17.1598 BFGS: 354 11:08:48 -1656.314548 17.1553 BFGS: 355 11:08:49 -1660.251900 17.0259 BFGS: 356 11:08:49 -1663.837306 17.0432 BFGS: 357 11:08:49 -1667.433351 17.5903 BFGS: 358 11:08:49 -1670.596538 18.0783 BFGS: 359 11:08:49 -1673.651295 18.6894 BFGS: 360 11:08:49 -1676.193316 19.0227 BFGS: 361 11:08:49 -1678.901856 19.3700 BFGS: 362 11:08:49 -1681.190404 19.2360 BFGS: 363 11:08:49 -1683.977580 18.9899 BFGS: 364 11:08:49 -1686.672102 18.2108 BFGS: 365 11:08:50 -1689.694048 19.4741 BFGS: 366 11:08:50 -1692.302577 21.6920 BFGS: 367 11:08:50 -1694.996770 21.0542 BFGS: 368 11:08:50 -1696.585307 19.2159 BFGS: 369 11:08:50 -1698.934834 16.8226 BFGS: 370 11:08:50 -1701.784595 13.5534 BFGS: 371 11:08:50 -1703.910741 11.6794 BFGS: 372 11:08:50 -1705.067134 11.6471 BFGS: 373 11:08:50 -1705.759279 11.7271 BFGS: 374 11:08:51 -1706.651601 11.8669 BFGS: 375 11:08:51 -1707.219094 11.9689 BFGS: 376 11:08:51 -1707.662252 12.0816 BFGS: 377 11:08:51 -1707.802641 11.8361 BFGS: 378 11:08:51 -1707.911924 11.6060 BFGS: 379 11:08:51 -1707.989801 11.5655 BFGS: 380 11:08:51 -1708.172205 11.5206 BFGS: 381 11:08:51 -1708.426247 11.5483 BFGS: 382 11:08:51 -1709.077777 11.7188 BFGS: 383 11:08:51 -1710.385931 12.1556 BFGS: 384 11:08:52 -1713.563197 13.1520 BFGS: 385 11:08:52 -1719.691541 14.5241 BFGS: 386 11:08:52 -1726.433924 16.5477 BFGS: 387 11:08:52 -1733.783412 18.9232 BFGS: 388 11:08:52 -1741.496833 19.9905 BFGS: 389 11:08:52 -1749.030258 19.2530 BFGS: 390 11:08:52 -1754.334488 18.8670 BFGS: 391 11:08:52 -1756.420496 20.0652 BFGS: 392 11:08:52 -1757.708225 21.6275 BFGS: 393 11:08:52 -1758.413699 22.4560 BFGS: 394 11:08:53 -1758.834450 24.0159 BFGS: 395 11:08:53 -1758.857639 23.8987 BFGS: 396 11:08:53 -1758.867701 23.8884 BFGS: 397 11:08:53 -1758.869100 23.8743 BFGS: 398 11:08:53 -1758.869685 23.8864 BFGS: 399 11:08:53 -1758.869942 23.8650 BFGS: 400 11:08:53 -1758.870074 23.8499 BFGS: 401 11:08:53 -1758.870134 23.8374 BFGS: 402 11:08:53 -1758.870157 23.8355 BFGS: 403 11:08:53 -1758.870194 23.8311 BFGS: 404 11:08:54 -1758.870227 23.8283 BFGS: 405 11:08:54 -1758.870383 23.8194 BFGS: 406 11:08:54 -1758.870722 23.8063 BFGS: 407 11:08:54 -1758.871714 23.7822 BFGS: 408 11:08:54 -1758.874180 23.7353 BFGS: 409 11:08:54 -1758.879653 23.6773 BFGS: 410 11:08:54 -1758.898690 23.5456 BFGS: 411 11:08:54 -1758.944294 23.3337 BFGS: 412 11:08:54 -1759.067957 22.9347 BFGS: 413 11:08:55 -1759.383636 22.1907 BFGS: 414 11:08:55 -1760.194254 20.7236 BFGS: 415 11:08:55 -1762.163456 17.8300 BFGS: 416 11:08:55 -1766.403937 12.5046 BFGS: 417 11:08:55 -1772.734994 6.2534 BFGS: 418 11:08:55 -1777.558262 6.0902 BFGS: 419 11:08:55 -1780.286159 6.3078 BFGS: 420 11:08:55 -1781.113569 6.1324 BFGS: 421 11:08:55 -1781.280131 6.1544 BFGS: 422 11:08:55 -1781.367721 6.1429 BFGS: 423 11:08:56 -1781.407728 6.1221 BFGS: 424 11:08:56 -1781.431173 6.0808 BFGS: 425 11:08:56 -1781.431598 6.0885 BFGS: 426 11:08:56 -1781.431844 6.0909 BFGS: 427 11:08:56 -1781.431939 6.0910 BFGS: 428 11:08:56 -1781.431993 6.0900 BFGS: 429 11:08:56 -1781.432003 6.0893 BFGS: 430 11:08:56 -1781.432054 6.0863 BFGS: 431 11:08:56 -1781.432157 6.0824 BFGS: 432 11:08:56 -1781.432454 6.0753 BFGS: 433 11:08:57 -1781.433204 6.0641 BFGS: 434 11:08:57 -1781.435198 6.0457 BFGS: 435 11:08:57 -1781.440387 6.0163 BFGS: 436 11:08:57 -1781.453993 5.9691 BFGS: 437 11:08:57 -1781.489466 5.8942 BFGS: 438 11:08:57 -1781.581344 5.7781 BFGS: 439 11:08:57 -1781.814111 5.6057 BFGS: 440 11:08:57 -1782.369937 5.6929 BFGS: 441 11:08:58 -1783.013289 6.1524 BFGS: 442 11:08:58 -1783.690080 6.2057 BFGS: 443 11:08:58 -1784.387104 5.9767 BFGS: 444 11:08:58 -1785.064823 5.5885 BFGS: 445 11:08:58 -1785.699068 5.6608 BFGS: 446 11:08:58 -1786.273396 5.8041 BFGS: 447 11:08:58 -1786.778873 5.9578 BFGS: 448 11:08:58 -1787.214203 6.1098 BFGS: 449 11:08:58 -1787.584841 6.2619 BFGS: 450 11:08:59 -1787.895656 6.4158 BFGS: 451 11:08:59 -1788.154629 6.5662 BFGS: 452 11:08:59 -1788.368713 6.7117 BFGS: 453 11:08:59 -1788.545156 6.8543 BFGS: 454 11:08:59 -1788.690274 6.9919 BFGS: 455 11:08:59 -1788.810629 7.1339 BFGS: 456 11:08:59 -1788.910597 7.2688 BFGS: 457 11:08:59 -1788.994324 7.3980 BFGS: 458 11:08:59 -1789.065133 7.5273 BFGS: 459 11:08:59 -1789.127535 7.6549 BFGS: 460 11:09:00 -1789.183439 7.7835 BFGS: 461 11:09:00 -1789.236240 7.9124 BFGS: 462 11:09:00 -1789.288111 8.0432 BFGS: 463 11:09:00 -1789.343026 8.1749 BFGS: 464 11:09:00 -1789.403057 8.3057 BFGS: 465 11:09:01 -1789.470881 8.4418 BFGS: 466 11:09:01 -1789.549606 8.5788 BFGS: 467 11:09:01 -1789.642090 8.7176 BFGS: 468 11:09:01 -1789.751404 8.8637 BFGS: 469 11:09:01 -1789.880705 9.0156 BFGS: 470 11:09:01 -1790.032813 9.1698 BFGS: 471 11:09:02 -1790.209920 9.3311 BFGS: 472 11:09:02 -1790.415659 9.4975 BFGS: 473 11:09:02 -1790.653288 9.6641 BFGS: 474 11:09:02 -1790.924852 9.8366 BFGS: 475 11:09:02 -1791.233291 10.0099 BFGS: 476 11:09:02 -1791.580996 10.1905 BFGS: 477 11:09:02 -1791.970989 10.3735 BFGS: 478 11:09:03 -1792.404839 10.5596 BFGS: 479 11:09:03 -1792.886832 10.7547 BFGS: 480 11:09:03 -1793.418602 10.9488 BFGS: 481 11:09:03 -1794.002499 11.1503 BFGS: 482 11:09:03 -1794.640159 11.3536 BFGS: 483 11:09:03 -1795.333088 11.5620 BFGS: 484 11:09:04 -1796.083321 11.7749 BFGS: 485 11:09:04 -1796.892775 11.9929 BFGS: 486 11:09:04 -1797.763560 12.2182 BFGS: 487 11:09:04 -1798.698786 12.4484 BFGS: 488 11:09:04 -1799.701694 12.6812 BFGS: 489 11:09:04 -1800.774225 12.9232 BFGS: 490 11:09:05 -1801.917158 13.1687 BFGS: 491 11:09:05 -1803.134086 13.4193 BFGS: 492 11:09:05 -1804.428463 13.6746 BFGS: 493 11:09:05 -1805.805515 13.9386 BFGS: 494 11:09:05 -1807.268263 14.2095 BFGS: 495 11:09:05 -1808.824758 14.4855 BFGS: 496 11:09:06 -1810.482204 14.7650 BFGS: 497 11:09:06 -1812.252911 15.0554 BFGS: 498 11:09:06 -1814.144843 15.3454 BFGS: 499 11:09:06 -1816.173364 15.6372 BFGS: 500 11:09:06 -1818.357251 15.9348 BFGS: 501 11:09:07 -1820.715760 16.2325 BFGS: 502 11:09:07 -1823.276151 16.5306 BFGS: 503 11:09:07 -1826.062463 16.8193 BFGS: 504 11:09:07 -1829.099576 17.0991 BFGS: 505 11:09:07 -1832.402660 17.3496 BFGS: 506 11:09:07 -1835.967831 17.5639 BFGS: 507 11:09:08 -1839.749587 17.7199 BFGS: 508 11:09:08 -1843.650268 17.8072 BFGS: 509 11:09:08 -1847.503610 17.7947 BFGS: 510 11:09:08 -1851.136202 17.6749 BFGS: 511 11:09:08 -1854.410437 17.4530 BFGS: 512 11:09:08 -1857.261833 17.1460 BFGS: 513 11:09:09 -1859.695541 16.7790 BFGS: 514 11:09:09 -1861.758059 16.3825 BFGS: 515 11:09:09 -1863.510798 15.9835 BFGS: 516 11:09:09 -1865.012048 15.6006 BFGS: 517 11:09:09 -1866.315088 15.2489 BFGS: 518 11:09:09 -1867.464708 14.9323 BFGS: 519 11:09:09 -1868.496688 14.6530 BFGS: 520 11:09:10 -1869.438243 14.4139 BFGS: 521 11:09:10 -1870.309421 14.2185 BFGS: 522 11:09:10 -1871.125568 14.0560 BFGS: 523 11:09:10 -1871.893516 13.9283 BFGS: 524 11:09:10 -1872.618394 13.8367 BFGS: 525 11:09:10 -1873.300223 13.7721 BFGS: 526 11:09:10 -1873.938667 13.7355 BFGS: 527 11:09:11 -1874.529599 13.7265 BFGS: 528 11:09:11 -1875.069224 13.7403 BFGS: 529 11:09:11 -1875.550718 13.7712 BFGS: 530 11:09:11 -1875.967826 13.8154 BFGS: 531 11:09:11 -1876.311285 13.8736 BFGS: 532 11:09:11 -1876.574055 13.9490 BFGS: 533 11:09:11 -1876.746599 14.0322 BFGS: 534 11:09:12 -1876.818013 14.1189 BFGS: 535 11:09:12 -1876.839749 14.1543 BFGS: 536 11:09:12 -1876.870782 14.2587 BFGS: 537 11:09:12 -1876.878053 14.3024 BFGS: 538 11:09:12 -1876.882252 14.3529 BFGS: 539 11:09:12 -1876.883528 14.3601 BFGS: 540 11:09:12 -1876.884817 14.3784 BFGS: 541 11:09:13 -1876.885543 14.3875 BFGS: 542 11:09:13 -1876.885971 14.3946 BFGS: 543 11:09:13 -1876.886164 14.3969 BFGS: 544 11:09:13 -1876.886269 14.3996 BFGS: 545 11:09:14 -1876.886308 14.4011 BFGS: 546 11:09:14 -1876.886327 14.4006 BFGS: 547 11:09:14 -1876.886337 14.3995 BFGS: 548 11:09:14 -1876.886343 14.3986 BFGS: 549 11:09:14 -1876.886346 14.3978 BFGS: 550 11:09:14 -1876.886347 14.3973 BFGS: 551 11:09:14 -1876.886348 14.3970 BFGS: 552 11:09:15 -1876.886349 14.3969 BFGS: 553 11:09:15 -1876.886349 14.3968 BFGS: 554 11:09:15 -1876.886349 14.3968 BFGS: 555 11:09:15 -1876.886349 14.3969 BFGS: 556 11:09:16 -1876.886349 14.3969 BFGS: 557 11:09:16 -1876.886349 14.3969 BFGS: 558 11:09:16 -1876.886349 14.3969 BFGS: 559 11:09:16 -1876.886349 14.3970 BFGS: 560 11:09:16 -1876.886349 14.3970 BFGS: 561 11:09:17 -1876.886350 14.3971 BFGS: 562 11:09:17 -1876.886350 14.3972 BFGS: 563 11:09:17 -1876.886351 14.3973 BFGS: 564 11:09:17 -1876.886355 14.3976 BFGS: 565 11:09:18 -1876.886364 14.3980 BFGS: 566 11:09:18 -1876.886389 14.3987 BFGS: 567 11:09:18 -1876.886453 14.3999 BFGS: 568 11:09:18 -1876.886622 14.4017 BFGS: 569 11:09:19 -1876.887063 14.4046 BFGS: 570 11:09:19 -1876.888216 14.4092 BFGS: 571 11:09:19 -1876.891234 14.4167 BFGS: 572 11:09:19 -1876.899123 14.4286 BFGS: 573 11:09:19 -1876.919735 14.4472 BFGS: 574 11:09:19 -1876.973508 14.4756 BFGS: 575 11:09:20 -1877.113534 14.5147 BFGS: 576 11:09:20 -1877.476062 14.5659 BFGS: 577 11:09:20 -1878.067665 14.6022 BFGS: 578 11:09:20 -1878.882882 14.6215 BFGS: 579 11:09:20 -1879.914411 14.6427 BFGS: 580 11:09:20 -1881.126092 14.6423 BFGS: 581 11:09:21 -1882.525296 14.6449 BFGS: 582 11:09:21 -1884.085646 14.6445 BFGS: 583 11:09:21 -1885.795736 14.6449 BFGS: 584 11:09:21 -1887.642533 14.6503 BFGS: 585 11:09:21 -1889.604610 14.6578 BFGS: 586 11:09:21 -1891.674196 14.6680 BFGS: 587 11:09:22 -1893.835985 14.6773 BFGS: 588 11:09:22 -1896.090795 14.6911 BFGS: 589 11:09:22 -1898.429618 14.7052 BFGS: 590 11:09:22 -1900.813446 14.7215 BFGS: 591 11:09:23 -1903.253581 14.7388 BFGS: 592 11:09:23 -1905.690109 14.7501 BFGS: 593 11:09:23 -1908.149031 14.7585 BFGS: 594 11:09:23 -1910.612819 14.7630 BFGS: 595 11:09:23 -1913.077599 14.7655 BFGS: 596 11:09:24 -1915.538535 14.7631 BFGS: 597 11:09:24 -1917.994440 14.7555 BFGS: 598 11:09:24 -1920.426469 14.7380 BFGS: 599 11:09:24 -1922.856042 14.7171 BFGS: 600 11:09:24 -1925.267345 14.6881 BFGS: 601 11:09:25 -1927.702307 14.6518 BFGS: 602 11:09:25 -1930.119326 14.6075 BFGS: 603 11:09:25 -1932.557551 14.5614 BFGS: 604 11:09:25 -1934.988538 14.5053 BFGS: 605 11:09:25 -1937.457527 14.4450 BFGS: 606 11:09:26 -1939.942165 14.3818 BFGS: 607 11:09:26 -1942.481295 14.3138 BFGS: 608 11:09:26 -1945.023794 14.2402 BFGS: 609 11:09:26 -1947.633241 14.1680 BFGS: 610 11:09:26 -1950.253550 14.0885 BFGS: 611 11:09:27 -1952.952438 14.0151 BFGS: 612 11:09:27 -1955.627637 13.9297 BFGS: 613 11:09:27 -1958.427155 13.8515 BFGS: 614 11:09:27 -1961.168717 13.7640 BFGS: 615 11:09:27 -1964.056953 13.6807 BFGS: 616 11:09:27 -1966.864203 13.5883 BFGS: 617 11:09:28 -1969.818595 13.6912 BFGS: 618 11:09:28 -1972.679868 13.8048 BFGS: 619 11:09:28 -1975.662329 13.9008 BFGS: 620 11:09:28 -1978.563549 13.9875 BFGS: 621 11:09:28 -1981.517370 14.0518 BFGS: 622 11:09:28 -1984.428244 14.1175 BFGS: 623 11:09:28 -1987.380204 14.1595 BFGS: 624 11:09:28 -1990.286545 14.1956 BFGS: 625 11:09:29 -1993.222450 14.2141 BFGS: 626 11:09:29 -1996.108963 14.2255 BFGS: 627 11:09:29 -1999.015717 14.2223 BFGS: 628 11:09:29 -2001.859843 14.2127 BFGS: 629 11:09:29 -2004.731929 14.1871 BFGS: 630 11:09:29 -2007.547891 14.1587 BFGS: 631 11:09:30 -2010.398727 14.1119 BFGS: 632 11:09:30 -2013.165109 14.0651 BFGS: 633 11:09:30 -2016.001532 14.0022 BFGS: 634 11:09:30 -2018.726742 13.9410 BFGS: 635 11:09:30 -2021.519645 13.8584 BFGS: 636 11:09:30 -2024.209961 13.7853 BFGS: 637 11:09:31 -2026.994477 13.6830 BFGS: 638 11:09:31 -2029.646181 13.5965 BFGS: 639 11:09:31 -2032.424458 13.4778 BFGS: 640 11:09:31 -2035.015590 13.3751 BFGS: 641 11:09:31 -2037.787883 13.2422 BFGS: 642 11:09:31 -2040.370336 13.1247 BFGS: 643 11:09:31 -2043.101123 12.9725 BFGS: 644 11:09:32 -2045.677821 12.8447 BFGS: 645 11:09:32 -2048.360422 12.6673 BFGS: 646 11:09:32 -2050.976897 12.5210 BFGS: 647 11:09:32 -2053.650074 12.3231 BFGS: 648 11:09:32 -2056.245534 12.1515 BFGS: 649 11:09:32 -2058.920408 11.9420 BFGS: 650 11:09:33 -2061.487763 11.7429 BFGS: 651 11:09:33 -2064.168275 11.4987 BFGS: 652 11:09:33 -2066.701824 11.2659 BFGS: 653 11:09:33 -2069.379308 10.9838 BFGS: 654 11:09:33 -2071.883830 10.7062 BFGS: 655 11:09:33 -2074.557157 10.3968 BFGS: 656 11:09:34 -2077.003872 10.0590 BFGS: 657 11:09:34 -2079.647922 9.7233 BFGS: 658 11:09:34 -2081.985841 9.2991 BFGS: 659 11:09:34 -2084.544538 8.9686 BFGS: 660 11:09:34 -2086.745414 8.4315 BFGS: 661 11:09:34 -2089.107724 8.1267 BFGS: 662 11:09:35 -2091.161380 7.4778 BFGS: 663 11:09:35 -2093.280578 7.2346 BFGS: 664 11:09:35 -2095.183898 6.4711 BFGS: 665 11:09:35 -2096.984880 6.2965 BFGS: 666 11:09:35 -2098.702477 5.4879 BFGS: 667 11:09:35 -2100.199897 5.2810 BFGS: 668 11:09:36 -2101.700047 4.5907 BFGS: 669 11:09:36 -2102.932091 4.2879 BFGS: 670 11:09:36 -2104.186210 3.7446 BFGS: 671 11:09:36 -2105.191571 3.4015 BFGS: 672 11:09:36 -2106.206037 2.9461 BFGS: 673 11:09:36 -2107.005154 2.6113 BFGS: 674 11:09:37 -2107.783978 2.2177 BFGS: 675 11:09:37 -2108.392423 1.9138 BFGS: 676 11:09:37 -2108.954023 1.5811 BFGS: 677 11:09:37 -2109.376860 1.3126 BFGS: 678 11:09:37 -2109.730275 0.9723 BFGS: 679 11:09:37 -2109.977647 0.7926 BFGS: 680 11:09:37 -2110.130910 0.5104 BFGS: 681 11:09:38 -2110.185684 0.4468 BFGS: 682 11:09:38 -2110.189713 0.2095 BFGS: 683 11:09:38 -2110.191319 0.2330 BFGS: 684 11:09:38 -2110.191983 0.2279 BFGS: 685 11:09:38 -2110.192932 0.1850 BFGS: 686 11:09:38 -2110.193916 0.1073 BFGS: 687 11:09:39 -2110.194574 0.0535 BFGS: 688 11:09:39 -2110.194881 0.0280 BFGS: 689 11:09:39 -2110.194958 0.0149 BFGS: 690 11:09:39 -2110.194976 0.0056 BFGS: 691 11:09:39 -2110.194980 0.0044 BFGS: 692 11:09:40 -2110.194980 0.0008 BFGS: 693 11:09:40 -2110.194980 0.0004 BFGS: 694 11:09:40 -2110.194980 0.0000 BFGS: 695 11:09:40 -2110.194980 0.0000 BFGS: 696 11:09:41 -2110.194980 0.0000 BFGS: 697 11:09:41 -2110.194980 0.0000 BFGS: 698 11:09:41 -2110.194980 0.0000 BFGS: 699 11:09:41 -2110.194980 0.0000 BFGS: 700 11:09:41 -2110.194980 0.0000 BFGS: 701 11:09:41 -2110.194980 0.0000 Minimization converged after 701 steps. Maximum force component: 5.305768554248603e-09 eV/Angstrom Maximum stress component: 7.077963334398086e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.66708302 0.89988171 0.26013157] [0.33291698 0.10011829 0.26013157] [0.33291698 0.89988171 0.73986843] [0.66708302 0.10011829 0.73986843] [0.26013157 0.66708302 0.89988171] [0.26013157 0.33291698 0.10011829] [0.73986843 0.33291698 0.89988171] [0.73986843 0.66708302 0.10011829] [0.89988171 0.26013157 0.66708302] [0.10011829 0.26013157 0.33291698] [0.89988171 0.73986843 0.33291698] [0.10011829 0.73986843 0.66708302] [0.39988171 0.16708302 0.76013157] [0.60011829 0.83291698 0.76013157] [0.39988171 0.83291698 0.23986843] [0.60011829 0.16708302 0.23986843] [0.16708302 0.76013157 0.39988171] [0.83291698 0.76013157 0.60011829] [0.83291698 0.23986843 0.39988171] [0.16708302 0.23986843 0.60011829] [0.76013157 0.39988171 0.16708302] [0.76013157 0.60011829 0.83291698] [0.23986843 0.39988171 0.83291698] [0.23986843 0.60011829 0.16708302] [0.04876419 0.83871886 0.29187389] [0.95123581 0.16128114 0.29187389] [0.95123581 0.83871886 0.70812611] [0.04876419 0.16128114 0.70812611] [0.29187389 0.04876419 0.83871886] [0.29187389 0.95123581 0.16128114] [0.70812611 0.95123581 0.83871886] [0.70812611 0.04876419 0.16128114] [0.83871886 0.29187389 0.04876419] [0.16128114 0.29187389 0.95123581] [0.83871886 0.70812611 0.95123581] [0.16128114 0.70812611 0.04876419] [0.33871886 0.54876419 0.79187389] [0.66128114 0.45123581 0.79187389] [0.33871886 0.45123581 0.20812611] [0.66128114 0.54876419 0.20812611] [0.54876419 0.79187389 0.33871886] [0.45123581 0.79187389 0.66128114] [0.45123581 0.20812611 0.33871886] [0.54876419 0.20812611 0.66128114] [0.79187389 0.33871886 0.54876419] [0.79187389 0.66128114 0.45123581] [0.20812611 0.33871886 0.45123581] [0.20812611 0.66128114 0.54876419] [0.9538069 0.91436276 0.20357214] [0.0461931 0.08563724 0.20357214] [0.0461931 0.91436276 0.79642786] [0.9538069 0.08563724 0.79642786] [0.20357214 0.9538069 0.91436276] [0.20357214 0.0461931 0.08563724] [0.79642786 0.0461931 0.91436276] [0.79642786 0.9538069 0.08563724] [0.91436276 0.20357214 0.9538069 ] [0.08563724 0.20357214 0.0461931 ] [0.91436276 0.79642786 0.0461931 ] [0.08563724 0.79642786 0.9538069 ] [0.41436276 0.4538069 0.70357214] [0.58563724 0.5461931 0.70357214] [0.41436276 0.5461931 0.29642786] [0.58563724 0.4538069 0.29642786] [0.4538069 0.70357214 0.41436276] [0.5461931 0.70357214 0.58563724] [0.5461931 0.29642786 0.41436276] [0.4538069 0.29642786 0.58563724] [0.70357214 0.41436276 0.4538069 ] [0.70357214 0.58563724 0.5461931 ] [0.29642786 0.41436276 0.5461931 ] [0.29642786 0.58563724 0.4538069 ] [0.66531034 0.74336728 0.4251612 ] [0.33468966 0.25663272 0.4251612 ] [0.33468966 0.74336728 0.5748388 ] [0.66531034 0.25663272 0.5748388 ] [0.4251612 0.66531034 0.74336728] [0.4251612 0.33468966 0.25663272] [0.5748388 0.33468966 0.74336728] [0.5748388 0.66531034 0.25663272] [0.74336728 0.4251612 0.66531034] [0.25663272 0.4251612 0.33468966] [0.74336728 0.5748388 0.33468966] [0.25663272 0.5748388 0.66531034] [0.24336728 0.16531034 0.9251612 ] [0.75663272 0.83468966 0.9251612 ] [0.24336728 0.83468966 0.0748388 ] [0.75663272 0.16531034 0.0748388 ] [0.16531034 0.9251612 0.24336728] [0.83468966 0.9251612 0.75663272] [0.83468966 0.0748388 0.24336728] [0.16531034 0.0748388 0.75663272] [0.9251612 0.24336728 0.16531034] [0.9251612 0.75663272 0.83468966] [0.0748388 0.24336728 0.83468966] [0.0748388 0.75663272 0.16531034]] cellpar = Cell([[6.312930660817734, 2.6100560641105028e-33, 1.4326069644669012e-33], [1.5348622093510624e-32, 6.312930660817734, -1.0951482363111301e-18], [-1.4212258264504436e-33, -1.0951482363111286e-18, 6.312930660817734]]) forces = [[-1.04060963e-09 1.02543374e-09 4.15138372e-10] [ 1.04060963e-09 -1.02543374e-09 4.15138372e-10] [ 1.04060963e-09 1.02543374e-09 -4.15138372e-10] [-1.04060963e-09 -1.02543374e-09 -4.15138372e-10] [ 4.15138372e-10 -1.04060963e-09 1.02543374e-09] [ 4.15138372e-10 1.04060963e-09 -1.02543374e-09] [-4.15138372e-10 1.04060963e-09 1.02543374e-09] [-4.15138372e-10 -1.04060963e-09 -1.02543374e-09] [ 1.02543374e-09 4.15138372e-10 -1.04060963e-09] [-1.02543374e-09 4.15138372e-10 1.04060963e-09] [ 1.02543374e-09 -4.15138372e-10 1.04060963e-09] [-1.02543374e-09 -4.15138372e-10 -1.04060963e-09] [ 1.02543374e-09 -1.04060963e-09 4.15138372e-10] [-1.02543374e-09 1.04060963e-09 4.15138372e-10] [ 1.02543374e-09 1.04060963e-09 -4.15138372e-10] [-1.02543374e-09 -1.04060963e-09 -4.15138372e-10] [-1.04060963e-09 4.15138372e-10 1.02543374e-09] [ 1.04060963e-09 4.15138372e-10 -1.02543374e-09] [ 1.04060963e-09 -4.15138372e-10 1.02543374e-09] [-1.04060963e-09 -4.15138372e-10 -1.02543374e-09] [ 4.15138372e-10 1.02543374e-09 -1.04060963e-09] [ 4.15138372e-10 -1.02543374e-09 1.04060963e-09] [-4.15138372e-10 1.02543374e-09 1.04060963e-09] [-4.15138372e-10 -1.02543374e-09 -1.04060963e-09] [-3.08015852e-09 8.45787239e-10 -1.96441126e-09] [ 3.08015852e-09 -8.45787239e-10 -1.96441126e-09] [ 3.08015852e-09 8.45787239e-10 1.96441126e-09] [-3.08015852e-09 -8.45787239e-10 1.96441126e-09] [-1.96441126e-09 -3.08015852e-09 8.45787239e-10] [-1.96441126e-09 3.08015852e-09 -8.45787239e-10] [ 1.96441126e-09 3.08015852e-09 8.45787239e-10] [ 1.96441126e-09 -3.08015852e-09 -8.45787239e-10] [ 8.45787239e-10 -1.96441126e-09 -3.08015852e-09] [-8.45787239e-10 -1.96441126e-09 3.08015852e-09] [ 8.45787239e-10 1.96441126e-09 3.08015852e-09] [-8.45787239e-10 1.96441126e-09 -3.08015852e-09] [ 8.45787239e-10 -3.08015852e-09 -1.96441126e-09] [-8.45787239e-10 3.08015852e-09 -1.96441126e-09] [ 8.45787239e-10 3.08015852e-09 1.96441126e-09] [-8.45787239e-10 -3.08015852e-09 1.96441126e-09] [-3.08015852e-09 -1.96441126e-09 8.45787239e-10] [ 3.08015852e-09 -1.96441126e-09 -8.45787239e-10] [ 3.08015852e-09 1.96441126e-09 8.45787239e-10] [-3.08015852e-09 1.96441126e-09 -8.45787239e-10] [-1.96441126e-09 8.45787239e-10 -3.08015852e-09] [-1.96441126e-09 -8.45787239e-10 3.08015852e-09] [ 1.96441126e-09 8.45787239e-10 3.08015852e-09] [ 1.96441126e-09 -8.45787239e-10 -3.08015852e-09] [-1.19460888e-09 -3.95525843e-09 -1.59752599e-09] [ 1.19460888e-09 3.95525843e-09 -1.59752599e-09] [ 1.19460888e-09 -3.95525843e-09 1.59752599e-09] [-1.19460888e-09 3.95525843e-09 1.59752599e-09] [-1.59752599e-09 -1.19460888e-09 -3.95525843e-09] [-1.59752599e-09 1.19460888e-09 3.95525843e-09] [ 1.59752599e-09 1.19460888e-09 -3.95525843e-09] [ 1.59752599e-09 -1.19460888e-09 3.95525843e-09] [-3.95525843e-09 -1.59752599e-09 -1.19460888e-09] [ 3.95525843e-09 -1.59752599e-09 1.19460888e-09] [-3.95525843e-09 1.59752599e-09 1.19460888e-09] [ 3.95525843e-09 1.59752599e-09 -1.19460888e-09] [-3.95525843e-09 -1.19460888e-09 -1.59752599e-09] [ 3.95525843e-09 1.19460888e-09 -1.59752599e-09] [-3.95525843e-09 1.19460888e-09 1.59752599e-09] [ 3.95525843e-09 -1.19460888e-09 1.59752599e-09] [-1.19460888e-09 -1.59752599e-09 -3.95525843e-09] [ 1.19460888e-09 -1.59752599e-09 3.95525843e-09] [ 1.19460888e-09 1.59752599e-09 -3.95525843e-09] [-1.19460888e-09 1.59752599e-09 3.95525843e-09] [-1.59752599e-09 -3.95525843e-09 -1.19460888e-09] [-1.59752599e-09 3.95525843e-09 1.19460888e-09] [ 1.59752599e-09 -3.95525843e-09 1.19460888e-09] [ 1.59752599e-09 3.95525843e-09 -1.19460888e-09] [-1.30600136e-09 -5.30576855e-09 3.85435397e-09] [ 1.30600136e-09 5.30576855e-09 3.85435397e-09] [ 1.30600136e-09 -5.30576855e-09 -3.85435397e-09] [-1.30600136e-09 5.30576855e-09 -3.85435397e-09] [ 3.85435397e-09 -1.30600136e-09 -5.30576855e-09] [ 3.85435397e-09 1.30600136e-09 5.30576855e-09] [-3.85435397e-09 1.30600136e-09 -5.30576855e-09] [-3.85435397e-09 -1.30600136e-09 5.30576855e-09] [-5.30576855e-09 3.85435397e-09 -1.30600136e-09] [ 5.30576855e-09 3.85435397e-09 1.30600136e-09] [-5.30576855e-09 -3.85435397e-09 1.30600136e-09] [ 5.30576855e-09 -3.85435397e-09 -1.30600136e-09] [-5.30576855e-09 -1.30600136e-09 3.85435397e-09] [ 5.30576855e-09 1.30600136e-09 3.85435397e-09] [-5.30576855e-09 1.30600136e-09 -3.85435397e-09] [ 5.30576855e-09 -1.30600136e-09 -3.85435397e-09] [-1.30600136e-09 3.85435397e-09 -5.30576855e-09] [ 1.30600136e-09 3.85435397e-09 5.30576855e-09] [ 1.30600136e-09 -3.85435397e-09 -5.30576855e-09] [-1.30600136e-09 -3.85435397e-09 5.30576855e-09] [ 3.85435397e-09 -5.30576855e-09 -1.30600136e-09] [ 3.85435397e-09 5.30576855e-09 1.30600136e-09] [-3.85435397e-09 -5.30576855e-09 1.30600136e-09] [-3.85435397e-09 5.30576855e-09 -1.30600136e-09]] stress = [7.07796333e-11 7.07796333e-11 7.07796333e-11 2.59329183e-29 1.05569174e-31 1.42968673e-50] energy per atom = -21.98119771050032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0