element(s): ['B'] AFLOW prototype label: A_hR105_166_ac9h4i Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.91326', '2.1759805', '0.11520651', '0.49724858', '0.33645544', '0.40033609', '0.65871094', '0.50455492', '0.83541561', '0.39590867', '0.0096481682', '0.30113946', '0.81327725', '0.30083598', '0.99410799', '0.11558692', '0.9317672', '0.010731062', '0.27881581', '0.1184765', '0.28643653', '0.49610914', '0.150688', '0.32577354', '0.6048749', '0.94904375', '0.33403159', '0.29981658', '0.81592125', '0.12440485', '0.40404333', '0.9196975', '0.13644822'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.11520651] [0.05359771 0.94640229 0.44365087] [0.91387505 0.08612495 0.48646104] [0.8897131 0.1102869 0.61484182] [0.1287535 0.8712465 0.26715517] [0.8292874 0.1707126 0.47185206] [0.76890933 0.23109067 0.53192665] [0.72793991 0.27206009 0.38764701] [0.91063842 0.08936158 0.10009264] [0.94401332 0.05598668 0.17446318] [0.00158331 0.17350223 0.32419023] [0.70471484 0.680273 0.62931675] [0.71102396 0.59745964 0.41338089] [0.64971854 0.56703218 0.48672968]] spacegroup = 166 cell = [[10.9133, 0, 0], [-5.45665, 9.4511950391207, 0], [0, 0, 23.747]] ========================================= Step Time Energy fmax BFGS: 0 14:51:54 -1656.417466 1.830237 BFGS: 1 14:51:54 -1660.858031 1.271698 BFGS: 2 14:51:55 -1662.941152 0.996594 BFGS: 3 14:51:55 -1663.959180 0.981399 BFGS: 4 14:51:56 -1664.978699 0.925210 BFGS: 5 14:51:56 -1665.459927 0.876252 BFGS: 6 14:51:56 -1665.772186 0.865017 BFGS: 7 14:51:57 -1665.988786 0.854757 BFGS: 8 14:51:57 -1666.211527 0.850332 BFGS: 9 14:51:57 -1666.402710 0.847912 BFGS: 10 14:51:58 -1666.570466 0.845919 BFGS: 11 14:51:58 -1666.723574 0.843524 BFGS: 12 14:51:58 -1666.868307 0.840493 BFGS: 13 14:51:59 -1667.008055 0.836824 BFGS: 14 14:51:59 -1667.144404 0.832593 BFGS: 15 14:51:59 -1667.278037 0.827897 BFGS: 16 14:51:59 -1667.409241 0.822823 BFGS: 17 14:52:00 -1667.538167 0.817448 BFGS: 18 14:52:00 -1667.664941 0.811837 BFGS: 19 14:52:00 -1667.789706 0.806041 BFGS: 20 14:52:00 -1667.912632 0.800099 BFGS: 21 14:52:01 -1668.033905 0.794044 BFGS: 22 14:52:01 -1668.153718 0.787899 BFGS: 23 14:52:01 -1668.272262 0.781683 BFGS: 24 14:52:01 -1668.389716 0.775410 BFGS: 25 14:52:02 -1668.506248 0.769091 BFGS: 26 14:52:02 -1668.622005 0.762734 BFGS: 27 14:52:02 -1668.737121 0.756345 BFGS: 28 14:52:02 -1668.851711 0.749930 BFGS: 29 14:52:03 -1668.965873 0.743491 BFGS: 30 14:52:03 -1669.079693 0.737033 BFGS: 31 14:52:03 -1669.193242 0.730557 BFGS: 32 14:52:03 -1669.306581 0.724066 BFGS: 33 14:52:04 -1669.419760 0.717561 BFGS: 34 14:52:04 -1669.532820 0.711043 BFGS: 35 14:52:04 -1669.645795 0.704513 BFGS: 36 14:52:04 -1669.758711 0.697973 BFGS: 37 14:52:05 -1669.871590 0.691423 BFGS: 38 14:52:05 -1669.984447 0.684865 BFGS: 39 14:52:05 -1670.097294 0.678298 BFGS: 40 14:52:06 -1670.210139 0.671723 BFGS: 41 14:52:06 -1670.322986 0.665141 BFGS: 42 14:52:07 -1670.435837 0.658553 BFGS: 43 14:52:07 -1670.548690 0.651959 BFGS: 44 14:52:07 -1670.661541 0.645360 BFGS: 45 14:52:08 -1670.774385 0.638756 BFGS: 46 14:52:08 -1670.887215 0.632148 BFGS: 47 14:52:08 -1671.000020 0.625536 BFGS: 48 14:52:09 -1671.112791 0.618921 BFGS: 49 14:52:09 -1671.225514 0.612303 BFGS: 50 14:52:09 -1671.338176 0.605684 BFGS: 51 14:52:10 -1671.450762 0.599063 BFGS: 52 14:52:10 -1671.563257 0.592442 BFGS: 53 14:52:10 -1671.675642 0.585821 BFGS: 54 14:52:11 -1671.787900 0.579200 BFGS: 55 14:52:11 -1671.900011 0.572581 BFGS: 56 14:52:12 -1672.011956 0.565965 BFGS: 57 14:52:12 -1672.123712 0.559351 BFGS: 58 14:52:13 -1672.235259 0.552741 BFGS: 59 14:52:13 -1672.346573 0.546136 BFGS: 60 14:52:14 -1672.457630 0.539536 BFGS: 61 14:52:14 -1672.568407 0.532943 BFGS: 62 14:52:15 -1672.678877 0.526356 BFGS: 63 14:52:16 -1672.789015 0.519778 BFGS: 64 14:52:16 -1672.898795 0.513209 BFGS: 65 14:52:17 -1673.008188 0.506651 BFGS: 66 14:52:17 -1673.117167 0.500103 BFGS: 67 14:52:18 -1673.225702 0.493567 BFGS: 68 14:52:19 -1673.333766 0.487045 BFGS: 69 14:52:19 -1673.441327 0.480537 BFGS: 70 14:52:20 -1673.548355 0.474044 BFGS: 71 14:52:21 -1673.654819 0.467568 BFGS: 72 14:52:21 -1673.760688 0.461110 BFGS: 73 14:52:22 -1673.865929 0.454670 BFGS: 74 14:52:22 -1673.970511 0.448251 BFGS: 75 14:52:23 -1674.074399 0.441852 BFGS: 76 14:52:23 -1674.177561 0.435477 BFGS: 77 14:52:24 -1674.279963 0.429124 BFGS: 78 14:52:25 -1674.381571 0.422797 BFGS: 79 14:52:25 -1674.482350 0.416497 BFGS: 80 14:52:25 -1674.582267 0.410223 BFGS: 81 14:52:26 -1674.681287 0.403979 BFGS: 82 14:52:26 -1674.779374 0.397765 BFGS: 83 14:52:26 -1674.876493 0.391583 BFGS: 84 14:52:27 -1674.972611 0.385433 BFGS: 85 14:52:27 -1675.067690 0.379318 BFGS: 86 14:52:27 -1675.161698 0.373239 BFGS: 87 14:52:27 -1675.254597 0.367196 BFGS: 88 14:52:28 -1675.346355 0.361193 BFGS: 89 14:52:28 -1675.436935 0.355229 BFGS: 90 14:52:28 -1675.526303 0.349306 BFGS: 91 14:52:29 -1675.614425 0.343427 BFGS: 92 14:52:29 -1675.701268 0.337591 BFGS: 93 14:52:29 -1675.786797 0.331802 BFGS: 94 14:52:30 -1675.870980 0.326060 BFGS: 95 14:52:30 -1675.953783 0.320366 BFGS: 96 14:52:30 -1676.035176 0.314723 BFGS: 97 14:52:30 -1676.115125 0.309131 BFGS: 98 14:52:31 -1676.193602 0.303593 BFGS: 99 14:52:31 -1676.270574 0.298110 BFGS: 100 14:52:31 -1676.346014 0.292683 BFGS: 101 14:52:32 -1676.419893 0.287314 BFGS: 102 14:52:32 -1676.492184 0.282005 BFGS: 103 14:52:32 -1676.562859 0.276757 BFGS: 104 14:52:33 -1676.631895 0.271572 BFGS: 105 14:52:33 -1676.699266 0.266452 BFGS: 106 14:52:33 -1676.764950 0.261399 BFGS: 107 14:52:33 -1676.828925 0.256414 BFGS: 108 14:52:34 -1676.891172 0.251499 BFGS: 109 14:52:34 -1676.951673 0.246656 BFGS: 110 14:52:34 -1677.010409 0.241887 BFGS: 111 14:52:35 -1677.067368 0.237194 BFGS: 112 14:52:35 -1677.122536 0.232580 BFGS: 113 14:52:36 -1677.175903 0.228046 BFGS: 114 14:52:36 -1677.227460 0.223595 BFGS: 115 14:52:37 -1677.275733 0.221735 BFGS: 116 14:52:37 -1677.328604 0.219589 BFGS: 117 14:52:38 -1677.379862 0.216677 BFGS: 118 14:52:38 -1677.429071 0.213662 BFGS: 119 14:52:38 -1677.476043 0.210556 BFGS: 120 14:52:39 -1677.520783 0.207415 BFGS: 121 14:52:39 -1677.563296 0.204257 BFGS: 122 14:52:39 -1677.603600 0.201094 BFGS: 123 14:52:39 -1677.641722 0.197935 BFGS: 124 14:52:40 -1677.677703 0.194784 BFGS: 125 14:52:40 -1677.711591 0.191645 BFGS: 126 14:52:40 -1677.743450 0.188520 BFGS: 127 14:52:41 -1677.773351 0.185412 BFGS: 128 14:52:41 -1677.801383 0.182323 BFGS: 129 14:52:41 -1677.827644 0.179254 BFGS: 130 14:52:42 -1677.852251 0.176208 BFGS: 131 14:52:42 -1677.875334 0.173187 BFGS: 132 14:52:42 -1677.897041 0.170193 BFGS: 133 14:52:43 -1677.917537 0.167230 BFGS: 134 14:52:43 -1677.937000 0.164300 BFGS: 135 14:52:43 -1677.955666 0.161848 BFGS: 136 14:52:43 -1677.974353 0.159770 BFGS: 137 14:52:44 -1677.993292 0.157936 BFGS: 138 14:52:44 -1678.012706 0.156350 BFGS: 139 14:52:44 -1678.032794 0.155005 BFGS: 140 14:52:45 -1678.053727 0.153897 BFGS: 141 14:52:45 -1678.075634 0.153022 BFGS: 142 14:52:46 -1678.098606 0.152371 BFGS: 143 14:52:46 -1678.122688 0.151936 BFGS: 144 14:52:46 -1678.147883 0.151701 BFGS: 145 14:52:47 -1678.174150 0.151650 BFGS: 146 14:52:47 -1678.201413 0.151764 BFGS: 147 14:52:47 -1678.229557 0.152018 BFGS: 148 14:52:47 -1678.258440 0.152388 BFGS: 149 14:52:48 -1678.287896 0.152846 BFGS: 150 14:52:48 -1678.317746 0.153363 BFGS: 151 14:52:48 -1678.347804 0.153910 BFGS: 152 14:52:48 -1678.377884 0.154458 BFGS: 153 14:52:49 -1678.407814 0.154979 BFGS: 154 14:52:49 -1678.437439 0.155448 BFGS: 155 14:52:49 -1678.466623 0.155844 BFGS: 156 14:52:50 -1678.495261 0.156147 BFGS: 157 14:52:50 -1678.523269 0.156344 BFGS: 158 14:52:50 -1678.550591 0.156423 BFGS: 159 14:52:50 -1678.577193 0.156378 BFGS: 160 14:52:51 -1678.603062 0.156204 BFGS: 161 14:52:51 -1678.628199 0.155900 BFGS: 162 14:52:51 -1678.652619 0.155467 BFGS: 163 14:52:51 -1678.676345 0.154908 BFGS: 164 14:52:52 -1678.699407 0.154227 BFGS: 165 14:52:52 -1678.721838 0.153428 BFGS: 166 14:52:52 -1678.743674 0.152518 BFGS: 167 14:52:52 -1678.764951 0.151502 BFGS: 168 14:52:53 -1678.785703 0.150386 BFGS: 169 14:52:53 -1678.805965 0.149175 BFGS: 170 14:52:53 -1678.825769 0.147877 BFGS: 171 14:52:53 -1678.845146 0.146495 BFGS: 172 14:52:54 -1678.864123 0.145035 BFGS: 173 14:52:54 -1678.882727 0.143503 BFGS: 174 14:52:54 -1678.900981 0.141902 BFGS: 175 14:52:54 -1678.918908 0.140237 BFGS: 176 14:52:55 -1678.936528 0.138512 BFGS: 177 14:52:55 -1678.953859 0.136730 BFGS: 178 14:52:55 -1678.970917 0.134895 BFGS: 179 14:52:56 -1678.987719 0.133011 BFGS: 180 14:52:56 -1679.004278 0.131079 BFGS: 181 14:52:56 -1679.020606 0.129103 BFGS: 182 14:52:57 -1679.036715 0.127085 BFGS: 183 14:52:57 -1679.052617 0.125027 BFGS: 184 14:52:57 -1679.068319 0.122933 BFGS: 185 14:52:57 -1679.083832 0.120802 BFGS: 186 14:52:58 -1679.099163 0.118638 BFGS: 187 14:52:58 -1679.114319 0.116442 BFGS: 188 14:52:58 -1679.129308 0.114216 BFGS: 189 14:52:59 -1679.144135 0.111961 BFGS: 190 14:52:59 -1679.158806 0.109679 BFGS: 191 14:52:59 -1679.173327 0.107370 BFGS: 192 14:53:00 -1679.187701 0.105036 BFGS: 193 14:53:00 -1679.201934 0.102679 BFGS: 194 14:53:00 -1679.216029 0.100299 BFGS: 195 14:53:00 -1679.229990 0.097897 BFGS: 196 14:53:01 -1679.243821 0.097396 BFGS: 197 14:53:01 -1679.257524 0.098227 BFGS: 198 14:53:01 -1679.271102 0.098961 BFGS: 199 14:53:01 -1679.284557 0.099599 BFGS: 200 14:53:02 -1679.297892 0.100143 BFGS: 201 14:53:02 -1679.311108 0.100593 BFGS: 202 14:53:02 -1679.324208 0.100950 BFGS: 203 14:53:03 -1679.337192 0.101216 BFGS: 204 14:53:03 -1679.350062 0.101390 BFGS: 205 14:53:03 -1679.362820 0.101474 BFGS: 206 14:53:03 -1679.375465 0.101468 BFGS: 207 14:53:04 -1679.387998 0.101372 BFGS: 208 14:53:04 -1679.400420 0.101185 BFGS: 209 14:53:04 -1679.412730 0.100908 BFGS: 210 14:53:04 -1679.424929 0.100541 BFGS: 211 14:53:05 -1679.437016 0.100082 BFGS: 212 14:53:05 -1679.448991 0.099531 BFGS: 213 14:53:05 -1679.460852 0.098888 BFGS: 214 14:53:06 -1679.472599 0.098150 BFGS: 215 14:53:06 -1679.484230 0.097318 BFGS: 216 14:53:06 -1679.495744 0.096389 BFGS: 217 14:53:07 -1679.507139 0.095361 BFGS: 218 14:53:07 -1679.518413 0.094232 BFGS: 219 14:53:07 -1679.529562 0.093001 BFGS: 220 14:53:08 -1679.540585 0.091663 BFGS: 221 14:53:08 -1679.551478 0.090217 BFGS: 222 14:53:08 -1679.562237 0.088658 BFGS: 223 14:53:09 -1679.572859 0.086982 BFGS: 224 14:53:09 -1679.583340 0.085184 BFGS: 225 14:53:09 -1679.593675 0.083260 BFGS: 226 14:53:09 -1679.603858 0.081203 BFGS: 227 14:53:10 -1679.613883 0.079005 BFGS: 228 14:53:10 -1679.623745 0.076658 BFGS: 229 14:53:10 -1679.633437 0.074151 BFGS: 230 14:53:11 -1679.642952 0.071474 BFGS: 231 14:53:11 -1679.652280 0.068610 BFGS: 232 14:53:11 -1679.661413 0.065543 BFGS: 233 14:53:11 -1679.670343 0.062249 BFGS: 234 14:53:12 -1679.679057 0.058701 BFGS: 235 14:53:12 -1679.687547 0.054860 BFGS: 236 14:53:12 -1679.695800 0.051650 BFGS: 237 14:53:13 -1679.703806 0.050845 BFGS: 238 14:53:13 -1679.711557 0.049659 BFGS: 239 14:53:13 -1679.719053 0.047952 BFGS: 240 14:53:13 -1679.726314 0.045456 BFGS: 241 14:53:14 -1679.733429 0.041496 BFGS: 242 14:53:14 -1679.740225 0.033890 BFGS: 243 14:53:14 -1679.744258 0.029041 BFGS: 244 14:53:15 -1679.749069 0.026073 BFGS: 245 14:53:15 -1679.752790 0.023069 BFGS: 246 14:53:15 -1679.755899 0.020031 BFGS: 247 14:53:15 -1679.758494 0.016955 BFGS: 248 14:53:16 -1679.760596 0.013831 BFGS: 249 14:53:16 -1679.762211 0.012504 BFGS: 250 14:53:16 -1679.763346 0.011418 BFGS: 251 14:53:17 -1679.764030 0.009916 BFGS: 252 14:53:17 -1679.764336 0.008704 BFGS: 253 14:53:17 -1679.764951 0.007536 BFGS: 254 14:53:18 -1679.765593 0.008867 BFGS: 255 14:53:18 -1679.765932 0.008622 BFGS: 256 14:53:18 -1679.766005 0.007937 BFGS: 257 14:53:19 -1679.766022 0.007655 BFGS: 258 14:53:19 -1679.766037 0.007564 BFGS: 259 14:53:19 -1679.766053 0.007708 BFGS: 260 14:53:20 -1679.766063 0.008000 BFGS: 261 14:53:20 -1679.766069 0.008242 BFGS: 262 14:53:20 -1679.766074 0.008421 BFGS: 263 14:53:21 -1679.766081 0.008561 BFGS: 264 14:53:21 -1679.766091 0.008611 BFGS: 265 14:53:21 -1679.766105 0.008554 BFGS: 266 14:53:22 -1679.766129 0.008392 BFGS: 267 14:53:22 -1679.766175 0.008108 BFGS: 268 14:53:22 -1679.766269 0.007684 BFGS: 269 14:53:23 -1679.766446 0.007153 BFGS: 270 14:53:23 -1679.766734 0.007354 BFGS: 271 14:53:23 -1679.767053 0.009276 BFGS: 272 14:53:23 -1679.767395 0.011093 BFGS: 273 14:53:24 -1679.767738 0.012054 BFGS: 274 14:53:24 -1679.768069 0.012340 BFGS: 275 14:53:24 -1679.768387 0.012155 BFGS: 276 14:53:25 -1679.768690 0.011633 BFGS: 277 14:53:25 -1679.768976 0.010857 BFGS: 278 14:53:25 -1679.769244 0.009876 BFGS: 279 14:53:26 -1679.769490 0.008719 BFGS: 280 14:53:26 -1679.769709 0.007407 BFGS: 281 14:53:26 -1679.769898 0.006835 BFGS: 282 14:53:27 -1679.770050 0.005886 BFGS: 283 14:53:27 -1679.770159 0.004409 BFGS: 284 14:53:27 -1679.770211 0.002484 BFGS: 285 14:53:27 -1679.770229 0.001669 BFGS: 286 14:53:28 -1679.770248 0.000810 BFGS: 287 14:53:28 -1679.770251 0.000574 BFGS: 288 14:53:28 -1679.770252 0.000369 BFGS: 289 14:53:29 -1679.770253 0.000221 BFGS: 290 14:53:29 -1679.770253 0.000147 BFGS: 291 14:53:29 -1679.770253 0.000091 BFGS: 292 14:53:30 -1679.770253 0.000041 BFGS: 293 14:53:30 -1679.770253 0.000029 BFGS: 294 14:53:30 -1679.770253 0.000015 BFGS: 295 14:53:31 -1679.770253 0.000011 BFGS: 296 14:53:31 -1679.770253 0.000006 BFGS: 297 14:53:31 -1679.770253 0.000002 BFGS: 298 14:53:32 -1679.770253 0.000002 BFGS: 299 14:53:32 -1679.770253 0.000002 BFGS: 300 14:53:32 -1679.770253 0.000001 BFGS: 301 14:53:33 -1679.770253 0.000001 BFGS: 302 14:53:33 -1679.770253 0.000000 BFGS: 303 14:53:33 -1679.770253 0.000000 BFGS: 304 14:53:33 -1679.770253 0.000000 BFGS: 305 14:53:34 -1679.770253 0.000000 BFGS: 306 14:53:34 -1679.770253 0.000000 BFGS: 307 14:53:34 -1679.770253 0.000000 BFGS: 308 14:53:35 -1679.770253 0.000000 BFGS: 309 14:53:35 -1679.770253 0.000000 BFGS: 310 14:53:35 -1679.770253 0.000000 BFGS: 311 14:53:36 -1679.770253 0.000000 BFGS: 312 14:53:36 -1679.770253 0.000000 Minimization converged after 312 steps. Maximum force component: 8.857208008694608e-09 eV/Angstrom Maximum stress component: 8.944372970302917e-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', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.00000000e+00 1.10230403e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.30904368e-17 0.00000000e+00 1.18931201e-01] [0.00000000e+00 1.08265606e-17 8.81068799e-01] [6.66666667e-01 3.33333333e-01 4.52264534e-01] [6.66666667e-01 3.33333333e-01 2.14402132e-01] [3.33333333e-01 6.66666667e-01 7.85597868e-01] [3.33333333e-01 6.66666667e-01 5.47735466e-01] [5.38866168e-02 9.46113383e-01 4.41864513e-01] [5.38866168e-02 1.07773234e-01 4.41864513e-01] [8.92226766e-01 9.46113383e-01 4.41864513e-01] [9.46113383e-01 5.38866168e-02 5.58135487e-01] [1.07773234e-01 5.38866168e-02 5.58135487e-01] [9.46113383e-01 8.92226766e-01 5.58135487e-01] [7.20553284e-01 2.79446716e-01 7.75197846e-01] [7.20553284e-01 4.41106567e-01 7.75197846e-01] [5.58893433e-01 2.79446716e-01 7.75197846e-01] [6.12780050e-01 3.87219950e-01 8.91468820e-01] [7.74439900e-01 3.87219950e-01 8.91468820e-01] [6.12780050e-01 2.25560100e-01 8.91468820e-01] [3.87219950e-01 6.12780050e-01 1.08531180e-01] [3.87219950e-01 7.74439900e-01 1.08531180e-01] [2.25560100e-01 6.12780050e-01 1.08531180e-01] [2.79446716e-01 7.20553284e-01 2.24802154e-01] [4.41106567e-01 7.20553284e-01 2.24802154e-01] [2.79446716e-01 5.58893433e-01 2.24802154e-01] [9.16484487e-01 8.35155129e-02 4.86724210e-01] [9.16484487e-01 8.32968974e-01 4.86724210e-01] [1.67031026e-01 8.35155129e-02 4.86724210e-01] [8.35155129e-02 9.16484487e-01 5.13275790e-01] [8.32968974e-01 9.16484487e-01 5.13275790e-01] [8.35155129e-02 1.67031026e-01 5.13275790e-01] [5.83151154e-01 4.16848846e-01 8.20057543e-01] [5.83151154e-01 1.66302307e-01 8.20057543e-01] [8.33697693e-01 4.16848846e-01 8.20057543e-01] [7.50182180e-01 2.49817820e-01 8.46609123e-01] [4.99635641e-01 2.49817820e-01 8.46609123e-01] [7.50182180e-01 5.00364359e-01 8.46609123e-01] [2.49817820e-01 7.50182180e-01 1.53390877e-01] [2.49817820e-01 4.99635641e-01 1.53390877e-01] [5.00364359e-01 7.50182180e-01 1.53390877e-01] [4.16848846e-01 5.83151154e-01 1.79942457e-01] [1.66302307e-01 5.83151154e-01 1.79942457e-01] [4.16848846e-01 8.33697693e-01 1.79942457e-01] [8.83268838e-01 1.16731162e-01 6.12260483e-01] [8.83268838e-01 7.66537675e-01 6.12260483e-01] [2.33462325e-01 1.16731162e-01 6.12260483e-01] [1.16731162e-01 8.83268838e-01 3.87739517e-01] [7.66537675e-01 8.83268838e-01 3.87739517e-01] [1.16731162e-01 2.33462325e-01 3.87739517e-01] [5.49935504e-01 4.50064496e-01 9.45593816e-01] [5.49935504e-01 9.98710088e-02 9.45593816e-01] [9.00128991e-01 4.50064496e-01 9.45593816e-01] [7.83397829e-01 2.16602171e-01 7.21072850e-01] [4.33204342e-01 2.16602171e-01 7.21072850e-01] [7.83397829e-01 5.66795658e-01 7.21072850e-01] [2.16602171e-01 7.83397829e-01 2.78927150e-01] [2.16602171e-01 4.33204342e-01 2.78927150e-01] [5.66795658e-01 7.83397829e-01 2.78927150e-01] [4.50064496e-01 5.49935504e-01 5.44061836e-02] [9.98710088e-02 5.49935504e-01 5.44061836e-02] [4.50064496e-01 9.00128991e-01 5.44061836e-02] [1.23326091e-01 8.76673909e-01 2.72255297e-01] [1.23326091e-01 2.46652183e-01 2.72255297e-01] [7.53347817e-01 8.76673909e-01 2.72255297e-01] [8.76673909e-01 1.23326091e-01 7.27744703e-01] [2.46652183e-01 1.23326091e-01 7.27744703e-01] [8.76673909e-01 7.53347817e-01 7.27744703e-01] [7.89992758e-01 2.10007242e-01 6.05588630e-01] [7.89992758e-01 5.79985516e-01 6.05588630e-01] [4.20014484e-01 2.10007242e-01 6.05588630e-01] [5.43340575e-01 4.56659425e-01 6.10780366e-02] [9.13318849e-01 4.56659425e-01 6.10780366e-02] [5.43340575e-01 8.66811507e-02 6.10780366e-02] [4.56659425e-01 5.43340575e-01 9.38921963e-01] [4.56659425e-01 9.13318849e-01 9.38921963e-01] [8.66811507e-02 5.43340575e-01 9.38921963e-01] [2.10007242e-01 7.89992758e-01 3.94411370e-01] [5.79985516e-01 7.89992758e-01 3.94411370e-01] [2.10007242e-01 4.20014484e-01 3.94411370e-01] [8.29325590e-01 1.70674410e-01 4.71743238e-01] [8.29325590e-01 6.58651180e-01 4.71743238e-01] [3.41348820e-01 1.70674410e-01 4.71743238e-01] [1.70674410e-01 8.29325590e-01 5.28256762e-01] [6.58651180e-01 8.29325590e-01 5.28256762e-01] [1.70674410e-01 3.41348820e-01 5.28256762e-01] [4.95992256e-01 5.04007744e-01 8.05076572e-01] [4.95992256e-01 9.91984513e-01 8.05076572e-01] [8.01548710e-03 5.04007744e-01 8.05076572e-01] [8.37341077e-01 1.62658923e-01 8.61590095e-01] [3.25317846e-01 1.62658923e-01 8.61590095e-01] [8.37341077e-01 6.74682154e-01 8.61590095e-01] [1.62658923e-01 8.37341077e-01 1.38409905e-01] [1.62658923e-01 3.25317846e-01 1.38409905e-01] [6.74682154e-01 8.37341077e-01 1.38409905e-01] [5.04007744e-01 4.95992256e-01 1.94923428e-01] [9.91984513e-01 4.95992256e-01 1.94923428e-01] [5.04007744e-01 8.01548710e-03 1.94923428e-01] [7.72582198e-01 2.27417802e-01 5.31165278e-01] [7.72582198e-01 5.45164395e-01 5.31165278e-01] [4.54835605e-01 2.27417802e-01 5.31165278e-01] [2.27417802e-01 7.72582198e-01 4.68834722e-01] [5.45164395e-01 7.72582198e-01 4.68834722e-01] [2.27417802e-01 4.54835605e-01 4.68834722e-01] [4.39248864e-01 5.60751136e-01 8.64498611e-01] [4.39248864e-01 8.78497729e-01 8.64498611e-01] [1.21502271e-01 5.60751136e-01 8.64498611e-01] [8.94084469e-01 1.05915531e-01 8.02168056e-01] [2.11831062e-01 1.05915531e-01 8.02168056e-01] [8.94084469e-01 7.88168938e-01 8.02168056e-01] [1.05915531e-01 8.94084469e-01 1.97831944e-01] [1.05915531e-01 2.11831062e-01 1.97831944e-01] [7.88168938e-01 8.94084469e-01 1.97831944e-01] [5.60751136e-01 4.39248864e-01 1.35501389e-01] [8.78497729e-01 4.39248864e-01 1.35501389e-01] [5.60751136e-01 1.21502271e-01 1.35501389e-01] [7.23113267e-01 2.76886733e-01 3.92130961e-01] [7.23113267e-01 4.46226534e-01 3.92130961e-01] [5.53773466e-01 2.76886733e-01 3.92130961e-01] [2.76886733e-01 7.23113267e-01 6.07869039e-01] [4.46226534e-01 7.23113267e-01 6.07869039e-01] [2.76886733e-01 5.53773466e-01 6.07869039e-01] [3.89779934e-01 6.10220066e-01 7.25464294e-01] [3.89779934e-01 7.79559868e-01 7.25464294e-01] [2.20440132e-01 6.10220066e-01 7.25464294e-01] [9.43553400e-01 5.64466005e-02 9.41202372e-01] [1.12893201e-01 5.64466005e-02 9.41202372e-01] [9.43553400e-01 8.87106799e-01 9.41202372e-01] [5.64466005e-02 9.43553400e-01 5.87976276e-02] [5.64466005e-02 1.12893201e-01 5.87976276e-02] [8.87106799e-01 9.43553400e-01 5.87976276e-02] [6.10220066e-01 3.89779934e-01 2.74535706e-01] [7.79559868e-01 3.89779934e-01 2.74535706e-01] [6.10220066e-01 2.20440132e-01 2.74535706e-01] [9.07380095e-01 9.26199046e-02 1.02614977e-01] [9.07380095e-01 8.14760191e-01 1.02614977e-01] [1.85239809e-01 9.26199046e-02 1.02614977e-01] [9.26199046e-02 9.07380095e-01 8.97385023e-01] [8.14760191e-01 9.07380095e-01 8.97385023e-01] [9.26199046e-02 1.85239809e-01 8.97385023e-01] [5.74046762e-01 4.25953238e-01 4.35948311e-01] [5.74046762e-01 1.48093524e-01 4.35948311e-01] [8.51906476e-01 4.25953238e-01 4.35948311e-01] [7.59286571e-01 2.40713429e-01 2.30718356e-01] [4.81426857e-01 2.40713429e-01 2.30718356e-01] [7.59286571e-01 5.18573143e-01 2.30718356e-01] [2.40713429e-01 7.59286571e-01 7.69281644e-01] [2.40713429e-01 4.81426857e-01 7.69281644e-01] [5.18573143e-01 7.59286571e-01 7.69281644e-01] [4.25953238e-01 5.74046762e-01 5.64051689e-01] [1.48093524e-01 5.74046762e-01 5.64051689e-01] [4.25953238e-01 8.51906476e-01 5.64051689e-01] [9.42109174e-01 5.78908255e-02 1.77602732e-01] [9.42109174e-01 8.84218349e-01 1.77602732e-01] [1.15781651e-01 5.78908255e-02 1.77602732e-01] [5.78908255e-02 9.42109174e-01 8.22397268e-01] [8.84218349e-01 9.42109174e-01 8.22397268e-01] [5.78908255e-02 1.15781651e-01 8.22397268e-01] [6.08775841e-01 3.91224159e-01 5.10936066e-01] [6.08775841e-01 2.17551682e-01 5.10936066e-01] [7.82448318e-01 3.91224159e-01 5.10936066e-01] [7.24557492e-01 2.75442508e-01 1.55730601e-01] [5.50885016e-01 2.75442508e-01 1.55730601e-01] [7.24557492e-01 4.49114984e-01 1.55730601e-01] [2.75442508e-01 7.24557492e-01 8.44269399e-01] [2.75442508e-01 5.50885016e-01 8.44269399e-01] [4.49114984e-01 7.24557492e-01 8.44269399e-01] [3.91224159e-01 6.08775841e-01 4.89063934e-01] [2.17551682e-01 6.08775841e-01 4.89063934e-01] [3.91224159e-01 7.82448318e-01 4.89063934e-01] [1.38030919e-03 1.72926998e-01 3.29170266e-01] [8.27073002e-01 8.28453312e-01 3.29170266e-01] [1.71546688e-01 9.98619691e-01 3.29170266e-01] [1.72926998e-01 1.38030919e-03 6.70829734e-01] [8.28453312e-01 8.27073002e-01 6.70829734e-01] [9.98619691e-01 1.71546688e-01 6.70829734e-01] [6.68046976e-01 5.06260331e-01 6.62503599e-01] [4.93739669e-01 1.61786645e-01 6.62503599e-01] [8.38213355e-01 3.31953024e-01 6.62503599e-01] [8.39593664e-01 3.34713643e-01 4.16306734e-03] [4.95119978e-01 1.60406336e-01 4.16306734e-03] [6.65286357e-01 5.04880022e-01 4.16306734e-03] [3.34713643e-01 8.39593664e-01 9.95836933e-01] [1.60406336e-01 4.95119978e-01 9.95836933e-01] [5.04880022e-01 6.65286357e-01 9.95836933e-01] [5.06260331e-01 6.68046976e-01 3.37496401e-01] [1.61786645e-01 4.93739669e-01 3.37496401e-01] [3.31953024e-01 8.38213355e-01 3.37496401e-01] [9.98619691e-01 8.27073002e-01 6.70829734e-01] [1.72926998e-01 1.71546688e-01 6.70829734e-01] [8.28453312e-01 1.38030919e-03 6.70829734e-01] [8.27073002e-01 9.98619691e-01 3.29170266e-01] [1.71546688e-01 1.72926998e-01 3.29170266e-01] [1.38030919e-03 8.28453312e-01 3.29170266e-01] [6.65286357e-01 1.60406336e-01 4.16306734e-03] [8.39593664e-01 5.04880022e-01 4.16306734e-03] [4.95119978e-01 3.34713643e-01 4.16306734e-03] [4.93739669e-01 3.31953024e-01 6.62503599e-01] [8.38213355e-01 5.06260331e-01 6.62503599e-01] [6.68046976e-01 1.61786645e-01 6.62503599e-01] [3.31953024e-01 4.93739669e-01 3.37496401e-01] [5.06260331e-01 8.38213355e-01 3.37496401e-01] [1.61786645e-01 6.68046976e-01 3.37496401e-01] [1.60406336e-01 6.65286357e-01 9.95836933e-01] [5.04880022e-01 8.39593664e-01 9.95836933e-01] [3.34713643e-01 4.95119978e-01 9.95836933e-01] [7.03820091e-01 6.71547776e-01 6.30033024e-01] [3.28452224e-01 3.22723157e-02 6.30033024e-01] [9.67727684e-01 2.96179909e-01 6.30033024e-01] [6.71547776e-01 7.03820091e-01 3.69966976e-01] [3.22723157e-02 3.28452224e-01 3.69966976e-01] [2.96179909e-01 9.67727684e-01 3.69966976e-01] [3.70486758e-01 4.88110901e-03 9.63366358e-01] [9.95118891e-01 3.65605649e-01 9.63366358e-01] [6.34394351e-01 6.29513242e-01 9.63366358e-01] [3.38214442e-01 3.71534247e-02 7.03300309e-01] [6.98938982e-01 6.61785558e-01 7.03300309e-01] [9.62846575e-01 3.01061018e-01 7.03300309e-01] [3.71534247e-02 3.38214442e-01 2.96699691e-01] [6.61785558e-01 6.98938982e-01 2.96699691e-01] [3.01061018e-01 9.62846575e-01 2.96699691e-01] [4.88110901e-03 3.70486758e-01 3.66336424e-02] [3.65605649e-01 9.95118891e-01 3.66336424e-02] [6.29513242e-01 6.34394351e-01 3.66336424e-02] [2.96179909e-01 3.28452224e-01 3.69966976e-01] [6.71547776e-01 9.67727684e-01 3.69966976e-01] [3.22723157e-02 7.03820091e-01 3.69966976e-01] [3.28452224e-01 2.96179909e-01 6.30033024e-01] [9.67727684e-01 6.71547776e-01 6.30033024e-01] [7.03820091e-01 3.22723157e-02 6.30033024e-01] [9.62846575e-01 6.61785558e-01 7.03300309e-01] [3.38214442e-01 3.01061018e-01 7.03300309e-01] [6.98938982e-01 3.71534247e-02 7.03300309e-01] [9.95118891e-01 6.29513242e-01 9.63366358e-01] [6.34394351e-01 4.88110901e-03 9.63366358e-01] 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[8.65795548e-02 6.52997851e-01 5.13603659e-01] [4.33581704e-01 3.47002149e-01 4.86396341e-01] [9.13420445e-01 5.66418296e-01 4.86396341e-01] [6.52997851e-01 8.65795548e-02 4.86396341e-01] [1.36688160e-02 7.66915037e-01 8.46936993e-01] [2.33084963e-01 2.46753778e-01 8.46936993e-01] [7.53246222e-01 9.86331184e-01 8.46936993e-01] [1.00248371e-01 6.80335483e-01 8.19729674e-01] [5.80087112e-01 8.99751629e-01 8.19729674e-01] [3.19664517e-01 4.19912888e-01 8.19729674e-01] [6.80335483e-01 1.00248371e-01 1.80270326e-01] [8.99751629e-01 5.80087112e-01 1.80270326e-01] [4.19912888e-01 3.19664517e-01 1.80270326e-01] [7.66915037e-01 1.36688160e-02 1.53063007e-01] [2.46753778e-01 2.33084963e-01 1.53063007e-01] [9.86331184e-01 7.53246222e-01 1.53063007e-01]] cellpar = Cell([[11.30530778456423, 4.075928839082312e-18, 2.6553359182740164e-17], [-5.652653892282115, 9.790683739034593, 4.0601145506238784e-17], [5.778350898885033e-17, 1.0554840220644042e-15, 24.505166385071572]]) forces = [[-1.54831863e-31 5.36353308e-32 -1.28874452e-29] [-2.82568151e-31 1.60905992e-31 4.29581505e-30] [-3.03887675e-47 -5.55086721e-46 -1.28874452e-29] [-9.42117717e-27 -1.72074063e-25 -3.99507240e-09] [ 9.42223003e-27 1.72075457e-25 3.99507240e-09] [-9.42068171e-27 -1.72074063e-25 -3.99507240e-09] [ 9.42241583e-27 1.72075350e-25 3.99507240e-09] [-9.42105331e-27 -1.72073848e-25 -3.99507240e-09] [ 9.42241583e-27 1.72075350e-25 3.99507240e-09] [-6.16255499e-10 3.55795278e-10 3.42492577e-09] [ 7.00955906e-26 -7.11590556e-10 3.42492577e-09] [ 6.16255499e-10 3.55795278e-10 3.42492577e-09] [ 6.16255499e-10 -3.55795278e-10 -3.42492577e-09] [-6.16255499e-10 -3.55795278e-10 -3.42492577e-09] [-1.73493167e-25 7.11590556e-10 -3.42492577e-09] [-6.16255499e-10 3.55795278e-10 3.42492577e-09] [ 7.00955906e-26 -7.11590556e-10 3.42492577e-09] [ 6.16255499e-10 3.55795278e-10 3.42492577e-09] [ 6.16255499e-10 -3.55795278e-10 -3.42492577e-09] [-6.16255499e-10 -3.55795278e-10 -3.42492577e-09] [-2.16213269e-25 7.11590556e-10 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2.67411344e-09 1.54390012e-09 3.97600833e-09] [ 2.67411344e-09 -1.54390012e-09 -3.97600833e-09] [-2.67411344e-09 -1.54390012e-09 -3.97600833e-09] [-1.13839155e-24 3.08780023e-09 -3.97600833e-09] [ 3.27337729e-09 -1.88988526e-09 8.85720801e-09] [-6.57605659e-25 3.77977052e-09 8.85720801e-09] [-3.27337729e-09 -1.88988526e-09 8.85720801e-09] [-3.27337729e-09 1.88988526e-09 -8.85720801e-09] [ 3.27337729e-09 1.88988526e-09 -8.85720801e-09] [ 3.65370302e-25 -3.77977052e-09 -8.85720801e-09] [ 3.27337729e-09 -1.88988526e-09 8.85720801e-09] [-3.65370302e-25 3.77977052e-09 8.85720801e-09] [-3.27337729e-09 -1.88988526e-09 8.85720801e-09] [-3.27337729e-09 1.88988526e-09 -8.85720801e-09] [ 3.27337729e-09 1.88988526e-09 -8.85720801e-09] [-1.69574953e-25 -3.77977052e-09 -8.85720801e-09] [ 3.27337729e-09 -1.88988526e-09 8.85720801e-09] [ 1.69574953e-25 3.77977052e-09 8.85720801e-09] [-3.27337729e-09 -1.88988526e-09 8.85720801e-09] [-3.27337729e-09 1.88988526e-09 -8.85720801e-09] [ 3.27337729e-09 1.88988526e-09 -8.85720801e-09] [-1.69574953e-25 -3.77977052e-09 -8.85720801e-09] [-1.05806062e-09 6.10871582e-10 3.75401765e-10] [ 3.27090052e-25 -1.22174316e-09 3.75401765e-10] [ 1.05806062e-09 6.10871582e-10 3.75401765e-10] [ 1.05806062e-09 -6.10871582e-10 -3.75401765e-10] [-1.05806062e-09 -6.10871582e-10 -3.75401765e-10] [-3.48546949e-26 1.22174316e-09 -3.75401765e-10] [-1.05806062e-09 6.10871582e-10 3.75401765e-10] [ 1.20294899e-25 -1.22174316e-09 3.75401765e-10] [ 1.05806062e-09 6.10871582e-10 3.75401765e-10] [ 1.05806062e-09 -6.10871582e-10 -3.75401765e-10] [-1.05806062e-09 -6.10871582e-10 -3.75401765e-10] [-1.68973220e-26 1.22174316e-09 -3.75401765e-10] [-1.05806062e-09 6.10871582e-10 3.75401765e-10] [-1.71940458e-25 -1.22174316e-09 3.75401765e-10] [ 1.05806062e-09 6.10871582e-10 3.75401765e-10] [ 1.05806062e-09 -6.10871582e-10 -3.75401765e-10] [-1.05806062e-09 -6.10871582e-10 -3.75401765e-10] [-3.48546949e-26 1.22174316e-09 -3.75401765e-10] [-4.89101920e-10 2.82383125e-10 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5.15642863e-09 -2.97706546e-09 1.09806727e-09] [-5.15642863e-09 -2.97706546e-09 1.09806727e-09] [-2.35979113e-24 5.95413092e-09 1.09806727e-09] [-5.15642863e-09 2.97706546e-09 -1.09806727e-09] [ 2.35979113e-24 -5.95413092e-09 -1.09806727e-09] [ 5.15642863e-09 2.97706546e-09 -1.09806727e-09] [ 5.15642863e-09 -2.97706546e-09 1.09806727e-09] [-5.15642863e-09 -2.97706546e-09 1.09806727e-09] [ 1.04798223e-24 5.95413092e-09 1.09806727e-09] [-5.15642863e-09 2.97706546e-09 -1.09806727e-09] [ 5.34549501e-25 -5.95413092e-09 -1.09806727e-09] [ 5.15642863e-09 2.97706546e-09 -1.09806727e-09] [ 5.15642863e-09 -2.97706546e-09 1.09806727e-09] [-5.15642863e-09 -2.97706546e-09 1.09806727e-09] [-1.11902021e-24 5.95413092e-09 1.09806727e-09] [ 3.61043573e-09 -2.08448604e-09 -3.99244789e-10] [-6.04685444e-25 4.16897208e-09 -3.99244789e-10] [-3.61043573e-09 -2.08448604e-09 -3.99244789e-10] [-3.61043573e-09 2.08448604e-09 3.99244789e-10] [ 3.61043573e-09 2.08448604e-09 3.99244789e-10] [ 6.04685444e-25 -4.16897208e-09 3.99244789e-10] [ 3.61043573e-09 -2.08448604e-09 -3.99244789e-10] [-2.02147299e-26 4.16897208e-09 -3.99244789e-10] [-3.61043573e-09 -2.08448604e-09 -3.99244789e-10] [-3.61043573e-09 2.08448604e-09 3.99244789e-10] [ 3.61043573e-09 2.08448604e-09 3.99244789e-10] [ 4.33805036e-25 -4.16897208e-09 3.99244789e-10] [ 3.61043573e-09 -2.08448604e-09 -3.99244789e-10] [ 2.72020627e-25 4.16897208e-09 -3.99244789e-10] [-3.61043573e-09 -2.08448604e-09 -3.99244789e-10] [-3.61043573e-09 2.08448604e-09 3.99244789e-10] [ 3.61043573e-09 2.08448604e-09 3.99244789e-10] [-2.72020627e-25 -4.16897208e-09 3.99244789e-10] [ 1.87486202e-11 -1.08245209e-11 2.98885580e-09] [ 7.70496275e-27 2.16490418e-11 2.98885580e-09] [-1.87486202e-11 -1.08245209e-11 2.98885580e-09] [-1.87486202e-11 1.08245209e-11 -2.98885580e-09] [ 1.87486202e-11 1.08245209e-11 -2.98885580e-09] [-5.14129007e-27 -2.16490418e-11 -2.98885580e-09] [ 1.87486202e-11 -1.08245209e-11 2.98885580e-09] [-3.72972922e-28 2.16490418e-11 2.98885580e-09] [-1.87486202e-11 -1.08245209e-11 2.98885580e-09] [-1.87486202e-11 1.08245209e-11 -2.98885580e-09] [ 1.87486202e-11 1.08245209e-11 -2.98885580e-09] [-5.75112621e-28 -2.16490418e-11 -2.98885580e-09] [ 1.87486202e-11 -1.08245209e-11 2.98885580e-09] [ 9.98805147e-27 2.16490418e-11 2.98885580e-09] [-1.87486202e-11 -1.08245209e-11 2.98885580e-09] [-1.87486202e-11 1.08245209e-11 -2.98885580e-09] [ 1.87486202e-11 1.08245209e-11 -2.98885580e-09] [-9.98805147e-27 -2.16490418e-11 -2.98885580e-09] [ 5.47347034e-09 -3.16010957e-09 1.20338109e-09] [-8.71248768e-26 6.32021915e-09 1.20338109e-09] [-5.47347034e-09 -3.16010957e-09 1.20338109e-09] [-5.47347034e-09 3.16010957e-09 -1.20338109e-09] [ 5.47347034e-09 3.16010957e-09 -1.20338109e-09] [-9.82765635e-25 -6.32021915e-09 -1.20338109e-09] [ 5.47347034e-09 -3.16010957e-09 1.20338109e-09] [ 1.15364604e-24 6.32021915e-09 1.20338109e-09] [-5.47347034e-09 -3.16010957e-09 1.20338109e-09] [-5.47347034e-09 3.16010957e-09 -1.20338109e-09] [ 5.47347034e-09 3.16010957e-09 -1.20338109e-09] [ 5.00715183e-25 -6.32021915e-09 -1.20338109e-09] [ 5.47347034e-09 -3.16010957e-09 1.20338109e-09] [ 8.37555306e-26 6.32021915e-09 1.20338109e-09] [-5.47347034e-09 -3.16010957e-09 1.20338109e-09] [-5.47347034e-09 3.16010957e-09 -1.20338109e-09] [ 5.47347034e-09 3.16010957e-09 -1.20338109e-09] [-6.68226244e-25 -6.32021915e-09 -1.20338109e-09] [-1.76710490e-09 -2.38056665e-09 3.22707610e-09] [ 2.94518364e-09 -3.40074415e-10 3.22707610e-09] [-1.17807874e-09 2.72064106e-09 3.22707610e-09] [-1.17807874e-09 -2.72064106e-09 -3.22707610e-09] [-1.76710490e-09 2.38056665e-09 -3.22707610e-09] [ 2.94518364e-09 3.40074415e-10 -3.22707610e-09] [-1.76710490e-09 -2.38056665e-09 3.22707610e-09] [ 2.94518364e-09 -3.40074415e-10 3.22707610e-09] [-1.17807874e-09 2.72064106e-09 3.22707610e-09] [-1.17807874e-09 -2.72064106e-09 -3.22707610e-09] [-1.76710490e-09 2.38056665e-09 -3.22707610e-09] [ 2.94518364e-09 3.40074415e-10 -3.22707610e-09] [-1.76710490e-09 -2.38056665e-09 3.22707610e-09] [ 2.94518364e-09 -3.40074415e-10 3.22707610e-09] [-1.17807874e-09 2.72064106e-09 3.22707610e-09] [-1.17807874e-09 -2.72064106e-09 -3.22707610e-09] [-1.76710490e-09 2.38056665e-09 -3.22707610e-09] [ 2.94518364e-09 3.40074415e-10 -3.22707610e-09] [ 1.76710490e-09 2.38056665e-09 -3.22707610e-09] [-2.94518364e-09 3.40074415e-10 -3.22707610e-09] [ 1.17807874e-09 -2.72064106e-09 -3.22707610e-09] [ 1.17807874e-09 2.72064106e-09 3.22707610e-09] [ 1.76710490e-09 -2.38056665e-09 3.22707610e-09] [-2.94518364e-09 -3.40074415e-10 3.22707610e-09] [ 1.76710490e-09 2.38056665e-09 -3.22707610e-09] [-2.94518364e-09 3.40074415e-10 -3.22707610e-09] [ 1.17807874e-09 -2.72064106e-09 -3.22707610e-09] [ 1.17807874e-09 2.72064106e-09 3.22707610e-09] [ 1.76710490e-09 -2.38056665e-09 3.22707610e-09] [-2.94518364e-09 -3.40074415e-10 3.22707610e-09] [ 1.76710490e-09 2.38056665e-09 -3.22707610e-09] [-2.94518364e-09 3.40074415e-10 -3.22707610e-09] [ 1.17807874e-09 -2.72064106e-09 -3.22707610e-09] [ 1.17807874e-09 2.72064106e-09 3.22707610e-09] [ 1.76710490e-09 -2.38056665e-09 3.22707610e-09] [-2.94518364e-09 -3.40074415e-10 3.22707610e-09] [-2.01047809e-09 -1.61959158e-09 -3.22608301e-10] [ 2.40784649e-09 -9.31329309e-10 -3.22608301e-10] [-3.97368405e-10 2.55092089e-09 -3.22608301e-10] [-3.97368405e-10 -2.55092089e-09 3.22608301e-10] [-2.01047809e-09 1.61959158e-09 3.22608301e-10] [ 2.40784649e-09 9.31329309e-10 3.22608301e-10] [-2.01047809e-09 -1.61959158e-09 -3.22608301e-10] [ 2.40784649e-09 -9.31329309e-10 -3.22608301e-10] [-3.97368405e-10 2.55092089e-09 -3.22608301e-10] [-3.97368405e-10 -2.55092089e-09 3.22608301e-10] [-2.01047809e-09 1.61959158e-09 3.22608301e-10] [ 2.40784649e-09 9.31329309e-10 3.22608301e-10] [-2.01047809e-09 -1.61959158e-09 -3.22608301e-10] [ 2.40784649e-09 -9.31329309e-10 -3.22608301e-10] [-3.97368405e-10 2.55092089e-09 -3.22608301e-10] [-3.97368405e-10 -2.55092089e-09 3.22608301e-10] [-2.01047809e-09 1.61959158e-09 3.22608301e-10] [ 2.40784649e-09 9.31329309e-10 3.22608301e-10] [ 2.01047809e-09 1.61959158e-09 3.22608301e-10] [-2.40784649e-09 9.31329309e-10 3.22608301e-10] [ 3.97368405e-10 -2.55092089e-09 3.22608301e-10] [ 3.97368405e-10 2.55092089e-09 -3.22608301e-10] [ 2.01047809e-09 -1.61959158e-09 -3.22608301e-10] [-2.40784649e-09 -9.31329309e-10 -3.22608301e-10] [ 2.01047809e-09 1.61959158e-09 3.22608301e-10] [-2.40784649e-09 9.31329309e-10 3.22608301e-10] [ 3.97368405e-10 -2.55092089e-09 3.22608301e-10] [ 3.97368405e-10 2.55092089e-09 -3.22608301e-10] [ 2.01047809e-09 -1.61959158e-09 -3.22608301e-10] [-2.40784649e-09 -9.31329309e-10 -3.22608301e-10] [ 2.01047809e-09 1.61959158e-09 3.22608301e-10] [-2.40784649e-09 9.31329309e-10 3.22608301e-10] [ 3.97368405e-10 -2.55092089e-09 3.22608301e-10] [ 3.97368405e-10 2.55092089e-09 -3.22608301e-10] [ 2.01047809e-09 -1.61959158e-09 -3.22608301e-10] [-2.40784649e-09 -9.31329309e-10 -3.22608301e-10] [-3.62056684e-10 4.72661621e-09 -3.47516448e-09] [-3.91234137e-09 -2.67685839e-09 -3.47516448e-09] [ 4.27439806e-09 -2.04975782e-09 -3.47516448e-09] [ 4.27439806e-09 2.04975782e-09 3.47516448e-09] [-3.62056684e-10 -4.72661621e-09 3.47516448e-09] [-3.91234137e-09 2.67685839e-09 3.47516448e-09] [-3.62056684e-10 4.72661621e-09 -3.47516448e-09] [-3.91234137e-09 -2.67685839e-09 -3.47516448e-09] [ 4.27439806e-09 -2.04975782e-09 -3.47516448e-09] [ 4.27439806e-09 2.04975782e-09 3.47516448e-09] [-3.62056684e-10 -4.72661621e-09 3.47516448e-09] [-3.91234137e-09 2.67685839e-09 3.47516448e-09] [-3.62056684e-10 4.72661621e-09 -3.47516448e-09] [-3.91234137e-09 -2.67685839e-09 -3.47516448e-09] [ 4.27439806e-09 -2.04975782e-09 -3.47516448e-09] [ 4.27439806e-09 2.04975782e-09 3.47516448e-09] [-3.62056684e-10 -4.72661621e-09 3.47516448e-09] [-3.91234137e-09 2.67685839e-09 3.47516448e-09] [ 3.62056684e-10 -4.72661621e-09 3.47516448e-09] [ 3.91234137e-09 2.67685839e-09 3.47516448e-09] [-4.27439806e-09 2.04975782e-09 3.47516448e-09] [-4.27439806e-09 -2.04975782e-09 -3.47516448e-09] [ 3.62056684e-10 4.72661621e-09 -3.47516448e-09] [ 3.91234137e-09 -2.67685839e-09 -3.47516448e-09] [ 3.62056684e-10 -4.72661621e-09 3.47516448e-09] [ 3.91234137e-09 2.67685839e-09 3.47516448e-09] [-4.27439806e-09 2.04975782e-09 3.47516448e-09] [-4.27439806e-09 -2.04975782e-09 -3.47516448e-09] [ 3.62056684e-10 4.72661621e-09 -3.47516448e-09] [ 3.91234137e-09 -2.67685839e-09 -3.47516448e-09] [ 3.62056684e-10 -4.72661621e-09 3.47516448e-09] [ 3.91234137e-09 2.67685839e-09 3.47516448e-09] [-4.27439806e-09 2.04975782e-09 3.47516448e-09] [-4.27439806e-09 -2.04975782e-09 -3.47516448e-09] [ 3.62056684e-10 4.72661621e-09 -3.47516448e-09] [ 3.91234137e-09 -2.67685839e-09 -3.47516448e-09] [-5.09402800e-10 -1.37279601e-10 9.75849360e-10] [ 3.73589022e-10 -3.72515964e-10 9.75849360e-10] [ 1.35813778e-10 5.09795566e-10 9.75849360e-10] [ 1.35813778e-10 -5.09795566e-10 -9.75849360e-10] [-5.09402800e-10 1.37279601e-10 -9.75849360e-10] [ 3.73589022e-10 3.72515964e-10 -9.75849360e-10] [-5.09402800e-10 -1.37279601e-10 9.75849360e-10] [ 3.73589022e-10 -3.72515964e-10 9.75849360e-10] [ 1.35813778e-10 5.09795566e-10 9.75849360e-10] [ 1.35813778e-10 -5.09795566e-10 -9.75849360e-10] [-5.09402800e-10 1.37279601e-10 -9.75849360e-10] [ 3.73589022e-10 3.72515964e-10 -9.75849360e-10] [-5.09402800e-10 -1.37279601e-10 9.75849360e-10] [ 3.73589022e-10 -3.72515964e-10 9.75849360e-10] [ 1.35813778e-10 5.09795566e-10 9.75849360e-10] [ 1.35813778e-10 -5.09795566e-10 -9.75849360e-10] [-5.09402800e-10 1.37279601e-10 -9.75849360e-10] [ 3.73589022e-10 3.72515964e-10 -9.75849360e-10] [ 5.09402800e-10 1.37279601e-10 -9.75849360e-10] [-3.73589022e-10 3.72515964e-10 -9.75849360e-10] [-1.35813778e-10 -5.09795566e-10 -9.75849360e-10] [-1.35813778e-10 5.09795566e-10 9.75849360e-10] [ 5.09402800e-10 -1.37279601e-10 9.75849360e-10] [-3.73589022e-10 -3.72515964e-10 9.75849360e-10] [ 5.09402800e-10 1.37279601e-10 -9.75849360e-10] [-3.73589022e-10 3.72515964e-10 -9.75849360e-10] [-1.35813778e-10 -5.09795566e-10 -9.75849360e-10] [-1.35813778e-10 5.09795566e-10 9.75849360e-10] [ 5.09402800e-10 -1.37279601e-10 9.75849360e-10] [-3.73589022e-10 -3.72515964e-10 9.75849360e-10] [ 5.09402800e-10 1.37279601e-10 -9.75849360e-10] [-3.73589022e-10 3.72515964e-10 -9.75849360e-10] [-1.35813778e-10 -5.09795566e-10 -9.75849360e-10] [-1.35813778e-10 5.09795566e-10 9.75849360e-10] [ 5.09402800e-10 -1.37279601e-10 9.75849360e-10] [-3.73589022e-10 -3.72515964e-10 9.75849360e-10]] stress = [ 3.87128571e-11 3.87128571e-11 8.94437297e-11 1.26602463e-26 4.83239323e-27 -3.89155756e-27] energy per atom = -5.332603978805393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0