element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f 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', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 19:45:44 -745.851751 1.859364 BFGS: 1 19:45:46 -746.635821 1.581113 BFGS: 2 19:45:47 -747.856089 1.077017 BFGS: 3 19:45:47 -748.855199 0.974148 BFGS: 4 19:45:47 -749.706959 1.006550 BFGS: 5 19:45:48 -750.450502 0.925671 BFGS: 6 19:45:48 -751.115559 0.872004 BFGS: 7 19:45:49 -751.749363 0.782966 BFGS: 8 19:45:49 -752.418937 0.733274 BFGS: 9 19:45:50 -753.047680 0.711065 BFGS: 10 19:45:50 -753.614169 0.851544 BFGS: 11 19:45:51 -754.120167 0.903607 BFGS: 12 19:45:52 -754.590420 0.914491 BFGS: 13 19:45:53 -755.058350 0.989944 BFGS: 14 19:45:54 -755.584594 0.991516 BFGS: 15 19:45:55 -756.221932 0.891093 BFGS: 16 19:45:56 -756.923393 0.770066 BFGS: 17 19:45:57 -757.516747 0.660914 BFGS: 18 19:45:58 -757.932997 0.627094 BFGS: 19 19:46:00 -758.225884 0.604427 BFGS: 20 19:46:02 -758.466552 0.594408 BFGS: 21 19:46:03 -758.666237 0.608456 BFGS: 22 19:46:04 -758.847382 0.625755 BFGS: 23 19:46:07 -759.016486 0.643699 BFGS: 24 19:46:09 -759.175800 0.661275 BFGS: 25 19:46:11 -759.327245 0.678116 BFGS: 26 19:46:12 -759.472669 0.694130 BFGS: 27 19:46:14 -759.613692 0.709337 BFGS: 28 19:46:16 -759.751658 0.723771 BFGS: 29 19:46:16 -759.887652 0.737442 BFGS: 30 19:46:18 -760.022506 0.750319 BFGS: 31 19:46:19 -760.156817 0.762334 BFGS: 32 19:46:21 -760.290966 0.773397 BFGS: 33 19:46:22 -760.425145 0.783418 BFGS: 34 19:46:22 -760.559385 0.792322 BFGS: 35 19:46:24 -760.693589 0.800063 BFGS: 36 19:46:24 -760.827559 0.806624 BFGS: 37 19:46:26 -760.961021 0.812024 BFGS: 38 19:46:27 -761.093651 0.816306 BFGS: 39 19:46:28 -761.225097 0.819532 BFGS: 40 19:46:29 -761.354998 0.821776 BFGS: 41 19:46:31 -761.483005 0.823110 BFGS: 42 19:46:32 -761.607816 0.823603 BFGS: 43 19:46:33 -761.728331 0.823335 BFGS: 44 19:46:34 -761.844513 0.822383 BFGS: 45 19:46:35 -761.956396 0.820810 BFGS: 46 19:46:36 -762.064082 0.818671 BFGS: 47 19:46:36 -762.167740 0.816009 BFGS: 48 19:46:38 -762.267590 0.812864 BFGS: 49 19:46:40 -762.363893 0.809275 BFGS: 50 19:46:41 -762.456932 0.805277 BFGS: 51 19:46:42 -762.546995 0.800908 BFGS: 52 19:46:44 -762.634360 0.796205 BFGS: 53 19:46:45 -762.719284 0.791206 BFGS: 54 19:46:47 -762.801991 0.785950 BFGS: 55 19:46:48 -762.882666 0.780472 BFGS: 56 19:46:50 -762.961452 0.774810 BFGS: 57 19:46:51 -763.038457 0.768999 BFGS: 58 19:46:52 -763.113752 0.763071 BFGS: 59 19:46:53 -763.187385 0.757061 BFGS: 60 19:46:54 -763.259382 0.750998 BFGS: 61 19:46:54 -763.329763 0.744913 BFGS: 62 19:46:55 -763.398544 0.738837 BFGS: 63 19:46:56 -763.465747 0.732799 BFGS: 64 19:46:57 -763.531406 0.726831 BFGS: 65 19:46:58 -763.595572 0.720966 BFGS: 66 19:46:59 -763.658318 0.715240 BFGS: 67 19:47:00 -763.719740 0.709689 BFGS: 68 19:47:02 -763.779959 0.704355 BFGS: 69 19:47:03 -763.839127 0.699280 BFGS: 70 19:47:04 -763.897417 0.694510 BFGS: 71 19:47:06 -763.955030 0.690089 BFGS: 72 19:47:08 -764.012185 0.686059 BFGS: 73 19:47:09 -764.069114 0.682455 BFGS: 74 19:47:10 -764.126049 0.679303 BFGS: 75 19:47:11 -764.183199 0.676608 BFGS: 76 19:47:13 -764.240714 0.674351 BFGS: 77 19:47:14 -764.298604 0.672463 BFGS: 78 19:47:16 -764.354886 0.670179 BFGS: 79 19:47:18 -764.406752 0.666532 BFGS: 80 19:47:20 -764.468827 0.663810 BFGS: 81 19:47:21 -764.529792 0.660158 BFGS: 82 19:47:22 -764.611369 0.658222 BFGS: 83 19:47:22 -764.692863 0.655401 BFGS: 84 19:47:25 -764.816888 0.656021 BFGS: 85 19:47:26 -764.951815 0.656659 BFGS: 86 19:47:27 -765.209424 0.669265 BFGS: 87 19:47:27 -765.451037 0.679939 BFGS: 88 19:47:29 -765.796884 0.701826 BFGS: 89 19:47:30 -766.020795 0.714404 BFGS: 90 19:47:31 -766.182201 0.721552 BFGS: 91 19:47:33 -766.319656 0.726432 BFGS: 92 19:47:33 -766.449199 0.730463 BFGS: 93 19:47:33 -766.576398 0.734144 BFGS: 94 19:47:34 -766.703349 0.737663 BFGS: 95 19:47:35 -766.830788 0.741085 BFGS: 96 19:47:36 -766.958835 0.744420 BFGS: 97 19:47:36 -767.087316 0.747652 BFGS: 98 19:47:38 -767.215927 0.750748 BFGS: 99 19:47:39 -767.344329 0.753669 BFGS: 100 19:47:40 -767.472199 0.756377 BFGS: 101 19:47:41 -767.599262 0.758837 BFGS: 102 19:47:42 -767.725301 0.761016 BFGS: 103 19:47:43 -767.850148 0.762892 BFGS: 104 19:47:44 -767.973682 0.764445 BFGS: 105 19:47:44 -768.095815 0.765664 BFGS: 106 19:47:46 -768.216486 0.766542 BFGS: 107 19:47:46 -768.335645 0.767077 BFGS: 108 19:47:47 -768.453257 0.767272 BFGS: 109 19:47:48 -768.569290 0.767133 BFGS: 110 19:47:48 -768.683714 0.766670 BFGS: 111 19:47:49 -768.796505 0.765894 BFGS: 112 19:47:49 -768.907636 0.764818 BFGS: 113 19:47:50 -769.017084 0.763455 BFGS: 114 19:47:51 -769.124825 0.761823 BFGS: 115 19:47:52 -769.230837 0.759937 BFGS: 116 19:47:53 -769.335100 0.757815 BFGS: 117 19:47:54 -769.437595 0.755473 BFGS: 118 19:47:55 -769.538305 0.752931 BFGS: 119 19:47:55 -769.637216 0.750207 BFGS: 120 19:47:56 -769.734319 0.747322 BFGS: 121 19:47:58 -769.829610 0.744298 BFGS: 122 19:47:59 -769.923098 0.741159 BFGS: 123 19:48:02 -770.014806 0.737929 BFGS: 124 19:48:05 -770.104786 0.734640 BFGS: 125 19:48:07 -770.193124 0.731324 BFGS: 126 19:48:08 -770.279954 0.728020 BFGS: 127 19:48:11 -770.365462 0.724769 BFGS: 128 19:48:13 -770.449881 0.721617 BFGS: 129 19:48:14 -770.533471 0.718609 BFGS: 130 19:48:15 -770.616485 0.715790 BFGS: 131 19:48:16 -770.699143 0.713198 BFGS: 132 19:48:18 -770.781629 0.710872 BFGS: 133 19:48:19 -770.864122 0.708851 BFGS: 134 19:48:21 -770.946870 0.707187 BFGS: 135 19:48:22 -771.030303 0.705949 BFGS: 136 19:48:23 -771.115200 0.705237 BFGS: 137 19:48:24 -771.202808 0.705180 BFGS: 138 19:48:24 -771.294811 0.705910 BFGS: 139 19:48:25 -771.396012 0.707594 BFGS: 140 19:48:26 -771.553552 0.713668 BFGS: 141 19:48:26 -771.662890 0.716725 BFGS: 142 19:48:27 -771.776348 0.720665 BFGS: 143 19:48:27 -771.896296 0.725656 BFGS: 144 19:48:28 -772.021858 0.731530 BFGS: 145 19:48:29 -772.152186 0.738103 BFGS: 146 19:48:29 -772.285927 0.745132 BFGS: 147 19:48:31 -772.421427 0.752346 BFGS: 148 19:48:33 -772.556861 0.759471 BFGS: 149 19:48:34 -772.690420 0.766254 BFGS: 150 19:48:35 -772.820494 0.772492 BFGS: 151 19:48:36 -772.946983 0.778110 BFGS: 152 19:48:37 -773.069579 0.815702 BFGS: 153 19:48:37 -773.188359 0.856656 BFGS: 154 19:48:38 -773.303481 0.896326 BFGS: 155 19:48:38 -773.415231 0.934730 BFGS: 156 19:48:39 -773.523910 0.971869 BFGS: 157 19:48:39 -773.629825 1.007737 BFGS: 158 19:48:40 -773.733269 1.042317 BFGS: 159 19:48:42 -773.834518 1.075588 BFGS: 160 19:48:43 -773.933825 1.107523 BFGS: 161 19:48:46 -774.031416 1.138098 BFGS: 162 19:48:49 -774.127496 1.167293 BFGS: 163 19:48:51 -774.222248 1.195089 BFGS: 164 19:48:52 -774.315831 1.221475 BFGS: 165 19:48:53 -774.408388 1.246444 BFGS: 166 19:48:54 -774.500045 1.269995 BFGS: 167 19:48:56 -774.590917 1.292129 BFGS: 168 19:48:57 -774.681112 1.312849 BFGS: 169 19:48:58 -774.770742 1.332156 BFGS: 170 19:48:59 -774.859939 1.350044 BFGS: 171 19:49:00 -774.948946 1.366481 BFGS: 172 19:49:02 -775.040313 1.381981 BFGS: 173 19:49:04 -775.135669 1.396469 BFGS: 174 19:49:06 -775.237811 1.410105 BFGS: 175 19:49:07 -775.350244 1.423025 BFGS: 176 19:49:09 -775.477739 1.435459 BFGS: 177 19:49:11 -775.626563 1.447762 BFGS: 178 19:49:12 -775.804790 1.460544 BFGS: 179 19:49:14 -776.022145 1.474689 BFGS: 180 19:49:15 -776.289844 1.491026 BFGS: 181 19:49:17 -776.622516 1.509877 BFGS: 182 19:49:18 -777.042362 1.530983 BFGS: 183 19:49:20 -777.581637 1.553649 BFGS: 184 19:49:21 -778.279813 1.576596 BFGS: 185 19:49:22 -779.171929 1.597447 BFGS: 186 19:49:24 -780.270534 1.612146 BFGS: 187 19:49:25 -781.577293 1.614436 BFGS: 188 19:49:25 -783.148060 1.594635 BFGS: 189 19:49:26 -785.068486 1.550291 BFGS: 190 19:49:26 -787.351281 1.493215 BFGS: 191 19:49:27 -789.866287 1.433679 BFGS: 192 19:49:28 -792.223698 1.382386 BFGS: 193 19:49:29 -794.421083 1.328103 BFGS: 194 19:49:31 -796.305709 1.286424 BFGS: 195 19:49:33 -797.907020 1.289639 BFGS: 196 19:49:33 -799.254185 1.286350 BFGS: 197 19:49:35 -800.383351 1.279150 BFGS: 198 19:49:37 -801.343432 1.268314 BFGS: 199 19:49:40 -802.164514 1.255871 BFGS: 200 19:49:41 -802.885017 1.241532 BFGS: 201 19:49:43 -803.521594 1.226957 BFGS: 202 19:49:45 -804.101441 1.278648 BFGS: 203 19:49:47 -804.629874 1.344492 BFGS: 204 19:49:48 -805.128367 1.403383 BFGS: 205 19:49:49 -805.592926 1.455628 BFGS: 206 19:49:49 -806.045000 1.502504 BFGS: 207 19:49:50 -806.470453 1.544180 BFGS: 208 19:49:51 -806.897239 1.581621 BFGS: 209 19:49:52 -807.296409 1.615019 BFGS: 210 19:49:53 -807.711654 1.644797 BFGS: 211 19:49:54 -808.090929 1.671634 BFGS: 212 19:49:55 -808.501713 1.694955 BFGS: 213 19:49:56 -808.869242 1.716391 BFGS: 214 19:49:57 -809.270921 1.734263 BFGS: 215 19:49:58 -809.638469 1.750634 BFGS: 216 19:49:59 -810.028006 1.763736 BFGS: 217 19:50:00 -810.399115 1.775143 BFGS: 218 19:50:01 -810.781359 1.783708 BFGS: 219 19:50:02 -811.154981 1.790368 BFGS: 220 19:50:04 -811.534018 1.794491 BFGS: 221 19:50:04 -811.909045 1.796579 BFGS: 222 19:50:07 -812.286430 1.796273 BFGS: 223 19:50:09 -812.661284 1.793802 BFGS: 224 19:50:11 -813.036060 1.788925 BFGS: 225 19:50:12 -813.407682 1.781716 BFGS: 226 19:50:14 -813.776535 1.772011 BFGS: 227 19:50:15 -814.140341 1.759862 BFGS: 228 19:50:20 -814.498533 1.745249 BFGS: 229 19:50:21 -814.849384 1.728320 BFGS: 230 19:50:22 -815.192158 1.709232 BFGS: 231 19:50:24 -815.525912 1.688264 BFGS: 232 19:50:25 -815.850542 1.665729 BFGS: 233 19:50:26 -816.166236 1.642019 BFGS: 234 19:50:27 -816.473786 1.617545 BFGS: 235 19:50:28 -816.774210 1.592747 BFGS: 236 19:50:30 -817.068755 1.568041 BFGS: 237 19:50:30 -817.358687 1.543797 BFGS: 238 19:50:31 -817.645267 1.520285 BFGS: 239 19:50:32 -817.929670 1.497617 BFGS: 240 19:50:32 -818.212969 1.475634 BFGS: 241 19:50:33 -818.496223 1.453516 BFGS: 242 19:50:34 -818.779066 1.430933 BFGS: 243 19:50:35 -819.062522 1.407872 BFGS: 244 19:50:35 -819.343696 1.384450 BFGS: 245 19:50:36 -819.623503 1.360422 BFGS: 246 19:50:37 -819.899490 1.335909 BFGS: 247 19:50:38 -820.172436 1.310709 BFGS: 248 19:50:39 -820.440536 1.284953 BFGS: 249 19:50:39 -820.704543 1.258502 BFGS: 250 19:50:40 -820.963225 1.231500 BFGS: 251 19:50:41 -821.217309 1.203868 BFGS: 252 19:50:42 -821.465991 1.175762 BFGS: 253 19:50:43 -821.709935 1.147152 BFGS: 254 19:50:44 -821.948628 1.131605 BFGS: 255 19:50:47 -822.182652 1.124579 BFGS: 256 19:50:49 -822.411686 1.116415 BFGS: 257 19:50:50 -822.636228 1.107136 BFGS: 258 19:50:52 -822.856086 1.097031 BFGS: 259 19:50:53 -823.071680 1.086122 BFGS: 260 19:50:55 -823.282915 1.074634 BFGS: 261 19:50:57 -823.490146 1.062583 BFGS: 262 19:50:58 -823.693350 1.050141 BFGS: 263 19:50:59 -823.892837 1.037316 BFGS: 264 19:51:01 -824.088639 1.024232 BFGS: 265 19:51:02 -824.281035 1.013391 BFGS: 266 19:51:04 -824.470103 1.006869 BFGS: 267 19:51:08 -824.656102 1.000393 BFGS: 268 19:51:11 -824.839150 0.993961 BFGS: 269 19:51:12 -825.019495 0.987574 BFGS: 270 19:51:13 -825.197287 0.981228 BFGS: 271 19:51:14 -825.372769 0.974922 BFGS: 272 19:51:15 -825.546119 0.968648 BFGS: 273 19:51:17 -825.717578 0.962405 BFGS: 274 19:51:18 -825.887341 0.956185 BFGS: 275 19:51:20 -826.055646 0.949985 BFGS: 276 19:51:21 -826.222693 0.943800 BFGS: 277 19:51:23 -826.388704 0.937628 BFGS: 278 19:51:23 -826.553865 0.931467 BFGS: 279 19:51:25 -826.718365 0.925319 BFGS: 280 19:51:27 -826.882353 0.919185 BFGS: 281 19:51:29 -827.045963 0.913072 BFGS: 282 19:51:29 -827.209291 0.906986 BFGS: 283 19:51:31 -827.372407 0.900937 BFGS: 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21:10:35 -1014.161950 0.163229 BFGS: 6758 21:10:36 -1014.161950 0.163229 BFGS: 6759 21:10:37 -1014.161950 0.163229 BFGS: 6760 21:10:38 -1014.161950 0.163229 BFGS: 6761 21:10:38 -1014.161950 0.163229 BFGS: 6762 21:10:39 -1014.161950 0.163229 BFGS: 6763 21:10:40 -1014.161950 0.163229 BFGS: 6764 21:10:41 -1014.161950 0.163229 BFGS: 6765 21:10:43 -1014.161950 0.163229 BFGS: 6766 21:10:44 -1014.161950 0.163229 BFGS: 6767 21:10:44 -1014.161950 0.163229 BFGS: 6768 21:10:45 -1014.161950 0.163229 BFGS: 6769 21:10:45 -1014.161950 0.163229 BFGS: 6770 21:10:46 -1014.161950 0.163229 BFGS: 6771 21:10:46 -1014.161950 0.163229 BFGS: 6772 21:10:48 -1014.161950 0.163229 BFGS: 6773 21:10:49 -1014.161950 0.163229 BFGS: 6774 21:10:49 -1014.161950 0.163229 BFGS: 6775 21:10:50 -1014.161950 0.163229 BFGS: 6776 21:10:50 -1014.161950 0.163229 BFGS: 6777 21:10:51 -1014.161950 0.163229 BFGS: 6778 21:10:51 -1014.161950 0.163229 BFGS: 6779 21:10:52 -1014.161950 0.163229 BFGS: 6780 21:10:52 -1014.161950 0.163229 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21:21:55 -1014.161950 0.163229 BFGS: 8088 21:21:55 -1014.161950 0.163229 BFGS: 8089 21:21:56 -1014.161950 0.163229 BFGS: 8090 21:21:56 -1014.161950 0.163229 BFGS: 8091 21:21:56 -1014.161950 0.163229 BFGS: 8092 21:21:57 -1014.161950 0.163229 BFGS: 8093 21:21:57 -1014.161950 0.163229 BFGS: 8094 21:21:57 -1014.161950 0.163229 BFGS: 8095 21:21:58 -1014.161950 0.163229 BFGS: 8096 21:21:58 -1014.161950 0.163229 BFGS: 8097 21:21:58 -1014.161950 0.163229 BFGS: 8098 21:21:59 -1014.161950 0.163229 BFGS: 8099 21:21:59 -1014.161950 0.163229 BFGS: 8100 21:21:59 -1014.161950 0.163229 BFGS: 8101 21:21:59 -1014.161950 0.163229 BFGS: 8102 21:21:59 -1014.161950 0.163229 BFGS: 8103 21:21:59 -1014.161950 0.163229 BFGS: 8104 21:22:00 -1014.161950 0.163229 BFGS: 8105 21:22:00 -1014.161950 0.163229 BFGS: 8106 21:22:00 -1014.161950 0.163229 BFGS: 8107 21:22:01 -1014.161950 0.163229 BFGS: 8108 21:22:01 -1014.161950 0.163229 BFGS: 8109 21:22:01 -1014.161950 0.163229 BFGS: 8110 21:22:01 -1014.161950 0.163229 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21:24:03 -1014.161950 0.163229 BFGS: 8373 21:24:03 -1014.161950 0.163229 BFGS: 8374 21:24:03 -1014.161950 0.163229 BFGS: 8375 21:24:04 -1014.161950 0.163229 BFGS: 8376 21:24:04 -1014.161950 0.163229 BFGS: 8377 21:24:04 -1014.161950 0.163229 BFGS: 8378 21:24:05 -1014.161950 0.163229 BFGS: 8379 21:24:05 -1014.161950 0.163229 BFGS: 8380 21:24:05 -1014.161950 0.163229 BFGS: 8381 21:24:06 -1014.161950 0.163229 BFGS: 8382 21:24:06 -1014.161950 0.163229 BFGS: 8383 21:24:06 -1014.161950 0.163229 BFGS: 8384 21:24:07 -1014.161950 0.163229 BFGS: 8385 21:24:07 -1014.161950 0.163229 BFGS: 8386 21:24:07 -1014.161950 0.163229 BFGS: 8387 21:24:07 -1014.161950 0.163229 BFGS: 8388 21:24:07 -1014.161950 0.163229 BFGS: 8389 21:24:07 -1014.161950 0.163229 BFGS: 8390 21:24:08 -1014.161950 0.163229 BFGS: 8391 21:24:08 -1014.161950 0.163229 BFGS: 8392 21:24:08 -1014.161950 0.163229 BFGS: 8393 21:24:09 -1014.161950 0.163229 BFGS: 8394 21:24:09 -1014.161950 0.163229 BFGS: 8395 21:24:09 -1014.161950 0.163229 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21:24:33 -1014.161950 0.163229 BFGS: 8468 21:24:34 -1014.161950 0.163229 BFGS: 8469 21:24:34 -1014.161950 0.163229 BFGS: 8470 21:24:34 -1014.161950 0.163229 BFGS: 8471 21:24:35 -1014.161950 0.163229 BFGS: 8472 21:24:35 -1014.161950 0.163229 BFGS: 8473 21:24:36 -1014.161950 0.163229 BFGS: 8474 21:24:36 -1014.161950 0.163229 BFGS: 8475 21:24:36 -1014.161950 0.163229 BFGS: 8476 21:24:36 -1014.161950 0.163229 BFGS: 8477 21:24:37 -1014.161950 0.163229 BFGS: 8478 21:24:37 -1014.161950 0.163229 BFGS: 8479 21:24:37 -1014.161950 0.163229 BFGS: 8480 21:24:38 -1014.161950 0.163229 BFGS: 8481 21:24:38 -1014.161950 0.163229 BFGS: 8482 21:24:38 -1014.161950 0.163229 BFGS: 8483 21:24:39 -1014.161950 0.163229 BFGS: 8484 21:24:39 -1014.161950 0.163229 BFGS: 8485 21:24:39 -1014.161950 0.163229 BFGS: 8486 21:24:40 -1014.161950 0.163229 BFGS: 8487 21:24:40 -1014.161950 0.163229 BFGS: 8488 21:24:40 -1014.161950 0.163229 BFGS: 8489 21:24:41 -1014.161950 0.163229 BFGS: 8490 21:24:41 -1014.161950 0.163229 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21:24:58 -1014.161950 0.163229 BFGS: 8563 21:24:58 -1014.161950 0.163229 BFGS: 8564 21:24:59 -1014.161950 0.163229 BFGS: 8565 21:24:59 -1014.161950 0.163229 BFGS: 8566 21:25:00 -1014.161950 0.163229 BFGS: 8567 21:25:00 -1014.161950 0.163229 BFGS: 8568 21:25:00 -1014.161950 0.163229 BFGS: 8569 21:25:00 -1014.161950 0.163229 BFGS: 8570 21:25:01 -1014.161950 0.163229 BFGS: 8571 21:25:01 -1014.161950 0.163229 BFGS: 8572 21:25:01 -1014.161950 0.163229 BFGS: 8573 21:25:02 -1014.161950 0.163229 BFGS: 8574 21:25:02 -1014.161950 0.163229 BFGS: 8575 21:25:02 -1014.161950 0.163229 BFGS: 8576 21:25:02 -1014.161950 0.163229 BFGS: 8577 21:25:03 -1014.161950 0.163229 BFGS: 8578 21:25:03 -1014.161950 0.163229 BFGS: 8579 21:25:03 -1014.161950 0.163229 BFGS: 8580 21:25:04 -1014.161950 0.163229 BFGS: 8581 21:25:04 -1014.161950 0.163229 BFGS: 8582 21:25:05 -1014.161950 0.163229 BFGS: 8583 21:25:05 -1014.161950 0.163229 BFGS: 8584 21:25:05 -1014.161950 0.163229 BFGS: 8585 21:25:06 -1014.161950 0.163229 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21:25:31 -1014.161950 0.163229 BFGS: 8658 21:25:31 -1014.161950 0.163229 BFGS: 8659 21:25:31 -1014.161950 0.163229 BFGS: 8660 21:25:31 -1014.161950 0.163229 BFGS: 8661 21:25:32 -1014.161950 0.163229 BFGS: 8662 21:25:32 -1014.161950 0.163229 BFGS: 8663 21:25:33 -1014.161950 0.163229 BFGS: 8664 21:25:33 -1014.161950 0.163229 BFGS: 8665 21:25:33 -1014.161950 0.163229 BFGS: 8666 21:25:34 -1014.161950 0.163229 BFGS: 8667 21:25:34 -1014.161950 0.163229 BFGS: 8668 21:25:35 -1014.161950 0.163229 BFGS: 8669 21:25:35 -1014.161950 0.163229 BFGS: 8670 21:25:35 -1014.161950 0.163229 BFGS: 8671 21:25:35 -1014.161950 0.163229 BFGS: 8672 21:25:35 -1014.161950 0.163229 BFGS: 8673 21:25:36 -1014.161950 0.163229 BFGS: 8674 21:25:36 -1014.161950 0.163229 BFGS: 8675 21:25:36 -1014.161950 0.163229 BFGS: 8676 21:25:36 -1014.161950 0.163229 BFGS: 8677 21:25:37 -1014.161950 0.163229 BFGS: 8678 21:25:37 -1014.161950 0.163229 BFGS: 8679 21:25:37 -1014.161950 0.163229 BFGS: 8680 21:25:38 -1014.161950 0.163229 BFGS: 8681 21:25:38 -1014.161950 0.163229 BFGS: 8682 21:25:38 -1014.161950 0.163229 BFGS: 8683 21:25:38 -1014.161950 0.163229 BFGS: 8684 21:25:39 -1014.161950 0.163229 BFGS: 8685 21:25:39 -1014.161950 0.163229 BFGS: 8686 21:25:39 -1014.161950 0.163229 BFGS: 8687 21:25:40 -1014.161950 0.163229 BFGS: 8688 21:25:40 -1014.161950 0.163229 BFGS: 8689 21:25:40 -1014.161950 0.163229 BFGS: 8690 21:25:41 -1014.161950 0.163229 BFGS: 8691 21:25:41 -1014.161950 0.163229 BFGS: 8692 21:25:42 -1014.161950 0.163229 BFGS: 8693 21:25:42 -1014.161950 0.163229 BFGS: 8694 21:25:42 -1014.161950 0.163229 BFGS: 8695 21:25:43 -1014.161950 0.163229 BFGS: 8696 21:25:44 -1014.161950 0.163229 BFGS: 8697 21:25:44 -1014.161950 0.163229 BFGS: 8698 21:25:45 -1014.161950 0.163229 BFGS: 8699 21:25:45 -1014.161950 0.163229 BFGS: 8700 21:25:45 -1014.161950 0.163229 BFGS: 8701 21:25:45 -1014.161950 0.163229 BFGS: 8702 21:25:46 -1014.161950 0.163229 BFGS: 8703 21:25:46 -1014.161950 0.163229 BFGS: 8704 21:25:46 -1014.161950 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21:26:02 -1014.161950 0.163229 BFGS: 8753 21:26:02 -1014.161950 0.163229 BFGS: 8754 21:26:02 -1014.161950 0.163229 BFGS: 8755 21:26:02 -1014.161950 0.163229 BFGS: 8756 21:26:03 -1014.161950 0.163229 BFGS: 8757 21:26:03 -1014.161950 0.163229 BFGS: 8758 21:26:03 -1014.161950 0.163229 BFGS: 8759 21:26:03 -1014.161950 0.163229 BFGS: 8760 21:26:04 -1014.161950 0.163229 BFGS: 8761 21:26:04 -1014.161950 0.163229 BFGS: 8762 21:26:04 -1014.161950 0.163229 BFGS: 8763 21:26:04 -1014.161950 0.163229 BFGS: 8764 21:26:05 -1014.161950 0.163229 BFGS: 8765 21:26:05 -1014.161950 0.163229 BFGS: 8766 21:26:05 -1014.161950 0.163229 BFGS: 8767 21:26:05 -1014.161950 0.163229 BFGS: 8768 21:26:06 -1014.161950 0.163229 BFGS: 8769 21:26:06 -1014.161950 0.163229 BFGS: 8770 21:26:06 -1014.161950 0.163229 BFGS: 8771 21:26:06 -1014.161950 0.163229 BFGS: 8772 21:26:07 -1014.161950 0.163229 BFGS: 8773 21:26:07 -1014.161950 0.163229 BFGS: 8774 21:26:08 -1014.161950 0.163229 BFGS: 8775 21:26:09 -1014.161950 0.163229 BFGS: 8776 21:26:09 -1014.161950 0.163229 BFGS: 8777 21:26:10 -1014.161950 0.163229 BFGS: 8778 21:26:10 -1014.161950 0.163229 BFGS: 8779 21:26:11 -1014.161950 0.163229 BFGS: 8780 21:26:11 -1014.161950 0.163229 BFGS: 8781 21:26:12 -1014.161950 0.163229 BFGS: 8782 21:26:12 -1014.161950 0.163229 BFGS: 8783 21:26:12 -1014.161950 0.163229 BFGS: 8784 21:26:12 -1014.161950 0.163229 BFGS: 8785 21:26:13 -1014.161950 0.163229 BFGS: 8786 21:26:13 -1014.161950 0.163229 BFGS: 8787 21:26:13 -1014.161950 0.163229 BFGS: 8788 21:26:14 -1014.161950 0.163229 BFGS: 8789 21:26:14 -1014.161950 0.163229 BFGS: 8790 21:26:14 -1014.161950 0.163229 BFGS: 8791 21:26:14 -1014.161950 0.163229 BFGS: 8792 21:26:14 -1014.161950 0.163229 BFGS: 8793 21:26:15 -1014.161950 0.163229 BFGS: 8794 21:26:15 -1014.161950 0.163229 BFGS: 8795 21:26:15 -1014.161950 0.163229 BFGS: 8796 21:26:15 -1014.161950 0.163229 BFGS: 8797 21:26:16 -1014.161950 0.163229 BFGS: 8798 21:26:16 -1014.161950 0.163229 BFGS: 8799 21:26:16 -1014.161950 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21:26:26 -1014.161950 0.163229 BFGS: 8848 21:26:27 -1014.161950 0.163229 BFGS: 8849 21:26:28 -1014.161950 0.163229 BFGS: 8850 21:26:28 -1014.161950 0.163229 BFGS: 8851 21:26:28 -1014.161950 0.163229 BFGS: 8852 21:26:29 -1014.161950 0.163229 BFGS: 8853 21:26:29 -1014.161950 0.163229 BFGS: 8854 21:26:29 -1014.161950 0.163229 BFGS: 8855 21:26:29 -1014.161950 0.163229 BFGS: 8856 21:26:29 -1014.161950 0.163229 BFGS: 8857 21:26:29 -1014.161950 0.163229 BFGS: 8858 21:26:30 -1014.161950 0.163229 BFGS: 8859 21:26:30 -1014.161950 0.163229 BFGS: 8860 21:26:30 -1014.161950 0.163229 BFGS: 8861 21:26:31 -1014.161950 0.163229 BFGS: 8862 21:26:31 -1014.161950 0.163229 BFGS: 8863 21:26:31 -1014.161950 0.163229 BFGS: 8864 21:26:31 -1014.161950 0.163229 BFGS: 8865 21:26:31 -1014.161950 0.163229 BFGS: 8866 21:26:32 -1014.161950 0.163229 BFGS: 8867 21:26:32 -1014.161950 0.163229 BFGS: 8868 21:26:33 -1014.161950 0.163229 BFGS: 8869 21:26:33 -1014.161950 0.163229 BFGS: 8870 21:26:34 -1014.161950 0.163229 BFGS: 8871 21:26:34 -1014.161950 0.163229 BFGS: 8872 21:26:34 -1014.161950 0.163229 BFGS: 8873 21:26:34 -1014.161950 0.163229 BFGS: 8874 21:26:34 -1014.161950 0.163229 BFGS: 8875 21:26:35 -1014.161950 0.163229 BFGS: 8876 21:26:35 -1014.161950 0.163229 BFGS: 8877 21:26:35 -1014.161950 0.163229 BFGS: 8878 21:26:35 -1014.161950 0.163229 BFGS: 8879 21:26:35 -1014.161950 0.163229 BFGS: 8880 21:26:35 -1014.161950 0.163229 BFGS: 8881 21:26:35 -1014.161950 0.163229 BFGS: 8882 21:26:36 -1014.161950 0.163229 BFGS: 8883 21:26:36 -1014.161950 0.163229 BFGS: 8884 21:26:36 -1014.161950 0.163229 BFGS: 8885 21:26:36 -1014.161950 0.163229 BFGS: 8886 21:26:36 -1014.161950 0.163229 BFGS: 8887 21:26:37 -1014.161950 0.163229 BFGS: 8888 21:26:37 -1014.161950 0.163229 BFGS: 8889 21:26:37 -1014.161950 0.163229 BFGS: 8890 21:26:37 -1014.161950 0.163229 BFGS: 8891 21:26:37 -1014.161950 0.163229 BFGS: 8892 21:26:37 -1014.161950 0.163229 BFGS: 8893 21:26:37 -1014.161950 0.163229 BFGS: 8894 21:26:38 -1014.161950 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21:26:51 -1014.161950 0.163229 BFGS: 8943 21:26:51 -1014.161950 0.163229 BFGS: 8944 21:26:51 -1014.161950 0.163229 BFGS: 8945 21:26:52 -1014.161950 0.163229 BFGS: 8946 21:26:53 -1014.161950 0.163229 BFGS: 8947 21:26:53 -1014.161950 0.163229 BFGS: 8948 21:26:53 -1014.161950 0.163229 BFGS: 8949 21:26:54 -1014.161950 0.163229 BFGS: 8950 21:26:54 -1014.161950 0.163229 BFGS: 8951 21:26:54 -1014.161950 0.163229 BFGS: 8952 21:26:55 -1014.161950 0.163229 BFGS: 8953 21:26:55 -1014.161950 0.163229 BFGS: 8954 21:26:55 -1014.161950 0.163229 BFGS: 8955 21:26:56 -1014.161950 0.163229 BFGS: 8956 21:26:56 -1014.161950 0.163229 BFGS: 8957 21:26:56 -1014.161950 0.163229 BFGS: 8958 21:26:57 -1014.161950 0.163229 BFGS: 8959 21:26:57 -1014.161950 0.163229 BFGS: 8960 21:26:58 -1014.161950 0.163229 BFGS: 8961 21:26:59 -1014.161950 0.163229 BFGS: 8962 21:26:59 -1014.161950 0.163229 BFGS: 8963 21:27:00 -1014.161950 0.163229 BFGS: 8964 21:27:00 -1014.161950 0.163229 BFGS: 8965 21:27:01 -1014.161950 0.163229 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0.163229 BFGS: 9940 21:35:07 -1014.161950 0.163229 BFGS: 9941 21:35:08 -1014.161950 0.163229 BFGS: 9942 21:35:08 -1014.161950 0.163229 BFGS: 9943 21:35:09 -1014.161950 0.163229 BFGS: 9944 21:35:09 -1014.161950 0.163229 BFGS: 9945 21:35:10 -1014.161950 0.163229 BFGS: 9946 21:35:10 -1014.161950 0.163229 BFGS: 9947 21:35:11 -1014.161950 0.163229 BFGS: 9948 21:35:11 -1014.161950 0.163229 BFGS: 9949 21:35:12 -1014.161950 0.163229 BFGS: 9950 21:35:12 -1014.161950 0.163229 BFGS: 9951 21:35:13 -1014.161950 0.163229 BFGS: 9952 21:35:14 -1014.161950 0.163229 BFGS: 9953 21:35:15 -1014.161950 0.163229 BFGS: 9954 21:35:16 -1014.161950 0.163229 BFGS: 9955 21:35:16 -1014.161950 0.163229 BFGS: 9956 21:35:18 -1014.161950 0.163229 BFGS: 9957 21:35:20 -1014.161950 0.163229 BFGS: 9958 21:35:21 -1014.161950 0.163229 BFGS: 9959 21:35:22 -1014.161950 0.163229 BFGS: 9960 21:35:23 -1014.161950 0.163229 BFGS: 9961 21:35:24 -1014.161950 0.163229 BFGS: 9962 21:35:25 -1014.161950 0.163229 BFGS: 9963 21:35:26 -1014.161950 0.163229 BFGS: 9964 21:35:27 -1014.161950 0.163229 BFGS: 9965 21:35:29 -1014.161950 0.163229 BFGS: 9966 21:35:30 -1014.161950 0.163229 BFGS: 9967 21:35:31 -1014.161950 0.163229 BFGS: 9968 21:35:32 -1014.161950 0.163229 BFGS: 9969 21:35:33 -1014.161950 0.163229 BFGS: 9970 21:35:34 -1014.161950 0.163229 BFGS: 9971 21:35:35 -1014.161950 0.163229 BFGS: 9972 21:35:36 -1014.161950 0.163229 BFGS: 9973 21:35:36 -1014.161950 0.163229 BFGS: 9974 21:35:37 -1014.161950 0.163229 BFGS: 9975 21:35:38 -1014.161950 0.163229 BFGS: 9976 21:35:39 -1014.161950 0.163229 BFGS: 9977 21:35:40 -1014.161950 0.163229 BFGS: 9978 21:35:41 -1014.161950 0.163229 BFGS: 9979 21:35:41 -1014.161950 0.163229 BFGS: 9980 21:35:42 -1014.161950 0.163229 BFGS: 9981 21:35:42 -1014.161950 0.163229 BFGS: 9982 21:35:43 -1014.161950 0.163229 BFGS: 9983 21:35:44 -1014.161950 0.163229 BFGS: 9984 21:35:45 -1014.161950 0.163229 BFGS: 9985 21:35:46 -1014.161950 0.163229 BFGS: 9986 21:35:47 -1014.161950 0.163229 BFGS: 9987 21:35:48 -1014.161950 0.163229 BFGS: 9988 21:35:49 -1014.161950 0.163229 BFGS: 9989 21:35:49 -1014.161950 0.163229 BFGS: 9990 21:35:50 -1014.161950 0.163229 BFGS: 9991 21:35:51 -1014.161950 0.163229 BFGS: 9992 21:35:52 -1014.161950 0.163229 BFGS: 9993 21:35:53 -1014.161950 0.163229 BFGS: 9994 21:35:54 -1014.161950 0.163229 BFGS: 9995 21:35:55 -1014.161950 0.163229 BFGS: 9996 21:35:56 -1014.161950 0.163229 BFGS: 9997 21:35:57 -1014.161950 0.163229 BFGS: 9998 21:35:57 -1014.161950 0.163229 BFGS: 9999 21:35:58 -1014.161950 0.163229 BFGS: 10000 21:36:00 -1014.161950 0.163229 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.18045304915509225 eV/Angstrom Maximum stress component: 0.004252623283202322 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1. 0.41795808 0.25 ] [0.5 0.91795808 0.25 ] [1. 0.58204192 0.75 ] [0.5 0.08204192 0.75 ] [0.27738572 0.03543668 0.70962563] [0.72261428 0.03543668 0.79037437] [0.77738572 0.53543668 0.70962563] [0.22261428 0.53543668 0.79037437] [0.72261428 0.96456332 0.29037437] [0.27738572 0.96456332 0.20962563] [0.22261428 0.46456332 0.29037437] [0.77738572 0.46456332 0.20962563] [0.05571001 0.05275917 0.79221415] [0.94428999 0.05275917 0.70778585] [0.55571001 0.55275917 0.79221415] [0.44428999 0.55275917 0.70778585] [0.94428999 0.94724083 0.20778585] [0.05571001 0.94724083 0.29221415] [0.44428999 0.44724083 0.20778585] [0.55571001 0.44724083 0.29221415] [0.14812229 0.94801252 0.71551122] [0.85187771 0.94801252 0.78448878] [0.64812229 0.44801252 0.71551122] [0.35187771 0.44801252 0.78448878] [0.85187771 0.05198748 0.28448878] [0.14812229 0.05198748 0.21551122] [0.35187771 0.55198748 0.28448878] [0.64812229 0.55198748 0.21551122] [0.10791395 0.06025599 0.48833531] [0.89208605 0.06025599 0.01166469] [0.60791395 0.56025599 0.48833531] [0.39208605 0.56025599 0.01166469] [0.89208605 0.93974401 0.51166469] [0.10791395 0.93974401 0.98833531] [0.39208605 0.43974401 0.51166469] [0.60791395 0.43974401 0.98833531] [0.65753063 0.2467749 0.80543682] [0.34246937 0.2467749 0.69456318] [0.15753063 0.7467749 0.80543682] [0.84246937 0.7467749 0.69456318] [0.34246937 0.7532251 0.19456318] [0.65753063 0.7532251 0.30543682] [0.84246937 0.2532251 0.19456318] [0.15753063 0.2532251 0.30543682] [0.56474056 0.21038927 0.61501844] [0.43525944 0.21038927 0.88498156] [0.06474056 0.71038927 0.61501844] [0.93525944 0.71038927 0.88498156] [0.43525944 0.78961073 0.38498156] [0.56474056 0.78961073 0.11501844] [0.93525944 0.28961073 0.38498156] [0.06474056 0.28961073 0.11501844] [0.77842556 0.00192935 0.55075603] [0.22157444 0.00192935 0.94924397] [0.27842556 0.50192935 0.55075603] [0.72157444 0.50192935 0.94924397] [0.22157444 0.99807065 0.44924397] [0.77842556 0.99807065 0.05075603] [0.72157444 0.49807065 0.44924397] [0.27842556 0.49807065 0.05075603] [0.34179863 0.67006804 0.51789576] [0.65820137 0.67006804 0.98210424] [0.84179863 0.17006804 0.51789576] [0.15820137 0.17006804 0.98210424] [0.65820137 0.32993196 0.48210424] [0.34179863 0.32993196 0.01789576] [0.15820137 0.82993196 0.48210424] [0.84179863 0.82993196 0.01789576] [0.77308146 0.18575033 0.92781002] [0.22691854 0.18575033 0.57218998] [0.27308146 0.68575033 0.92781002] [0.72691854 0.68575033 0.57218998] [0.22691854 0.81424967 0.07218998] [0.77308146 0.81424967 0.42781002] [0.72691854 0.31424967 0.07218998] [0.27308146 0.31424967 0.42781002] [0.72656663 0.17505533 0.58087044] [0.27343337 0.17505533 0.91912956] [0.22656663 0.67505533 0.58087044] [0.77343337 0.67505533 0.91912956] [0.27343337 0.82494467 0.41912956] [0.72656663 0.82494467 0.08087044] [0.77343337 0.32494467 0.41912956] [0.22656663 0.32494467 0.08087044] [0.55882063 0.0371794 0.44834278] [0.44117937 0.0371794 0.05165722] [0.05882063 0.5371794 0.44834278] [0.94117937 0.5371794 0.05165722] [0.44117937 0.9628206 0.55165722] [0.55882063 0.9628206 0.94834278] [0.94117937 0.4628206 0.55165722] [0.05882063 0.4628206 0.94834278] [0.24934907 0.84691096 0.74194949] [0.75065093 0.84691096 0.75805051] [0.74934907 0.34691096 0.74194949] [0.25065093 0.34691096 0.75805051] [0.75065093 0.15308904 0.25805051] [0.24934907 0.15308904 0.24194949] [0.25065093 0.65308904 0.25805051] [0.74934907 0.65308904 0.24194949] [0.54858645 0.73701655 0.84756682] [0.45141355 0.73701655 0.65243318] [0.04858645 0.23701655 0.84756682] [0.95141355 0.23701655 0.65243318] [0.45141355 0.26298345 0.15243318] [0.54858645 0.26298345 0.34756682] [0.95141355 0.76298345 0.15243318] [0.04858645 0.76298345 0.34756682] [0.48213613 0.57196283 0.41769884] [0.51786387 0.57196283 0.08230116] [0.98213613 0.07196283 0.41769884] [0.01786387 0.07196283 0.08230116] [0.51786387 0.42803717 0.58230116] [0.48213613 0.42803717 0.91769884] [0.01786387 0.92803717 0.58230116] [0.98213613 0.92803717 0.91769884] [0.54127145 0.87841788 0.62385337] [0.45872855 0.87841788 0.87614663] [0.04127145 0.37841788 0.62385337] [0.95872855 0.37841788 0.87614663] [0.45872855 0.12158212 0.37614663] [0.54127145 0.12158212 0.12385337] [0.95872855 0.62158212 0.37614663] [0.04127145 0.62158212 0.12385337] [0.54433737 0.7312772 0.4085021 ] [0.45566263 0.7312772 0.0914979 ] [0.04433737 0.2312772 0.4085021 ] [0.95566263 0.2312772 0.0914979 ] [0.45566263 0.2687228 0.5914979 ] [0.54433737 0.2687228 0.9085021 ] [0.95566263 0.7687228 0.5914979 ] [0.04433737 0.7687228 0.9085021 ] [0.38257734 0.04610833 0.77289141] [0.61742266 0.04610833 0.72710859] [0.88257734 0.54610833 0.77289141] [0.11742266 0.54610833 0.72710859] [0.61742266 0.95389167 0.22710859] [0.38257734 0.95389167 0.27289141] [0.11742266 0.45389167 0.22710859] [0.88257734 0.45389167 0.27289141] [0.62799391 0.73755679 0.64427303] [0.37200609 0.73755679 0.85572697] [0.12799391 0.23755679 0.64427303] [0.87200609 0.23755679 0.85572697] [0.37200609 0.26244321 0.35572697] [0.62799391 0.26244321 0.14427303] [0.87200609 0.76244321 0.35572697] [0.12799391 0.76244321 0.14427303] [0.66033673 0.90869232 0.5534781 ] [0.33966327 0.90869232 0.9465219 ] [0.16033673 0.40869232 0.5534781 ] [0.83966327 0.40869232 0.9465219 ] [0.33966327 0.09130768 0.4465219 ] [0.66033673 0.09130768 0.0534781 ] [0.83966327 0.59130768 0.4465219 ] [0.16033673 0.59130768 0.0534781 ] [0.64133205 0.13473444 0.38218487] [0.35866795 0.13473444 0.11781513] [0.14133205 0.63473444 0.38218487] [0.85866795 0.63473444 0.11781513] [0.35866795 0.86526556 0.61781513] [0.64133205 0.86526556 0.88218487] [0.85866795 0.36526556 0.61781513] [0.14133205 0.36526556 0.88218487]] cellpar = Cell([[22.487488630516513, 2.4515345990708738e-18, -1.3238007883519602], [1.6549789776872841e-18, 13.114251734821394, -2.1458042630164637e-17], [-0.26389237919468617, -1.1678117373574767e-17, 8.253175613638223]]) forces = [[ 9.80930334e-21 7.77300951e-02 -1.27184969e-19] [ 9.80930334e-21 7.77300951e-02 -1.27184969e-19] [-9.80930334e-21 -7.77300951e-02 1.27184969e-19] [-9.80930334e-21 -7.77300951e-02 1.27184969e-19] [-7.62322904e-02 5.65105604e-02 -2.74234456e-02] [ 7.62322904e-02 5.65105604e-02 2.74234456e-02] [-7.62322904e-02 5.65105604e-02 -2.74234456e-02] [ 7.62322904e-02 5.65105604e-02 2.74234456e-02] [ 7.62322904e-02 -5.65105604e-02 2.74234456e-02] [-7.62322904e-02 -5.65105604e-02 -2.74234456e-02] [ 7.62322904e-02 -5.65105604e-02 2.74234456e-02] [-7.62322904e-02 -5.65105604e-02 -2.74234456e-02] [ 4.37149809e-02 1.56142105e-01 2.49391203e-02] [-4.37149809e-02 1.56142105e-01 -2.49391203e-02] [ 4.37149809e-02 1.56142105e-01 2.49391203e-02] [-4.37149809e-02 1.56142105e-01 -2.49391203e-02] [-4.37149809e-02 -1.56142105e-01 -2.49391203e-02] [ 4.37149809e-02 -1.56142105e-01 2.49391203e-02] [-4.37149809e-02 -1.56142105e-01 -2.49391203e-02] [ 4.37149809e-02 -1.56142105e-01 2.49391203e-02] [-4.45677463e-03 2.25168192e-02 -5.74466938e-02] [ 4.45677463e-03 2.25168192e-02 5.74466938e-02] [-4.45677463e-03 2.25168192e-02 -5.74466938e-02] [ 4.45677463e-03 2.25168192e-02 5.74466938e-02] [ 4.45677463e-03 -2.25168192e-02 5.74466938e-02] [-4.45677463e-03 -2.25168192e-02 -5.74466938e-02] [ 4.45677463e-03 -2.25168192e-02 5.74466938e-02] [-4.45677463e-03 -2.25168192e-02 -5.74466938e-02] [ 4.40909782e-02 -1.01209988e-02 -5.66700715e-02] [-4.40909782e-02 -1.01209988e-02 5.66700715e-02] [ 4.40909782e-02 -1.01209988e-02 -5.66700715e-02] [-4.40909782e-02 -1.01209988e-02 5.66700715e-02] [-4.40909782e-02 1.01209988e-02 5.66700715e-02] [ 4.40909782e-02 1.01209988e-02 -5.66700715e-02] [-4.40909782e-02 1.01209988e-02 5.66700715e-02] [ 4.40909782e-02 1.01209988e-02 -5.66700715e-02] [ 6.26781040e-03 1.71877404e-02 3.24125091e-02] [-6.26781040e-03 1.71877404e-02 -3.24125091e-02] [ 6.26781040e-03 1.71877404e-02 3.24125091e-02] [-6.26781040e-03 1.71877404e-02 -3.24125091e-02] [-6.26781040e-03 -1.71877404e-02 -3.24125091e-02] [ 6.26781040e-03 -1.71877404e-02 3.24125091e-02] [-6.26781040e-03 -1.71877404e-02 -3.24125091e-02] [ 6.26781040e-03 -1.71877404e-02 3.24125091e-02] [ 3.66815054e-02 -4.43564296e-02 3.78759490e-02] [-3.66815054e-02 -4.43564296e-02 -3.78759490e-02] [ 3.66815054e-02 -4.43564296e-02 3.78759490e-02] [-3.66815054e-02 -4.43564296e-02 -3.78759490e-02] [-3.66815054e-02 4.43564296e-02 -3.78759490e-02] [ 3.66815054e-02 4.43564296e-02 3.78759490e-02] [-3.66815054e-02 4.43564296e-02 -3.78759490e-02] [ 3.66815054e-02 4.43564296e-02 3.78759490e-02] [ 9.99294383e-03 -3.88086419e-02 -3.06289714e-02] [-9.99294383e-03 -3.88086419e-02 3.06289714e-02] [ 9.99294383e-03 -3.88086419e-02 -3.06289714e-02] [-9.99294383e-03 -3.88086419e-02 3.06289714e-02] [-9.99294383e-03 3.88086419e-02 3.06289714e-02] [ 9.99294383e-03 3.88086419e-02 -3.06289714e-02] [-9.99294383e-03 3.88086419e-02 3.06289714e-02] [ 9.99294383e-03 3.88086419e-02 -3.06289714e-02] [ 4.43731023e-02 8.43176073e-03 -1.80453049e-01] [-4.43731023e-02 8.43176073e-03 1.80453049e-01] [ 4.43731023e-02 8.43176073e-03 -1.80453049e-01] [-4.43731023e-02 8.43176073e-03 1.80453049e-01] [-4.43731023e-02 -8.43176073e-03 1.80453049e-01] [ 4.43731023e-02 -8.43176073e-03 -1.80453049e-01] [-4.43731023e-02 -8.43176073e-03 1.80453049e-01] [ 4.43731023e-02 -8.43176073e-03 -1.80453049e-01] [-1.31042328e-02 5.91813213e-02 -6.44897538e-02] [ 1.31042328e-02 5.91813213e-02 6.44897538e-02] [-1.31042328e-02 5.91813213e-02 -6.44897538e-02] [ 1.31042328e-02 5.91813213e-02 6.44897538e-02] [ 1.31042328e-02 -5.91813213e-02 6.44897538e-02] [-1.31042328e-02 -5.91813213e-02 -6.44897538e-02] [ 1.31042328e-02 -5.91813213e-02 6.44897538e-02] [-1.31042328e-02 -5.91813213e-02 -6.44897538e-02] [-4.25891230e-02 1.09991688e-01 -1.83587747e-02] [ 4.25891230e-02 1.09991688e-01 1.83587747e-02] [-4.25891230e-02 1.09991688e-01 -1.83587747e-02] [ 4.25891230e-02 1.09991688e-01 1.83587747e-02] [ 4.25891230e-02 -1.09991688e-01 1.83587747e-02] [-4.25891230e-02 -1.09991688e-01 -1.83587747e-02] [ 4.25891230e-02 -1.09991688e-01 1.83587747e-02] [-4.25891230e-02 -1.09991688e-01 -1.83587747e-02] [-3.20929798e-02 -2.75482824e-02 -2.23254438e-03] [ 3.20929798e-02 -2.75482824e-02 2.23254438e-03] [-3.20929798e-02 -2.75482824e-02 -2.23254438e-03] [ 3.20929798e-02 -2.75482824e-02 2.23254438e-03] [ 3.20929798e-02 2.75482824e-02 2.23254438e-03] [-3.20929798e-02 2.75482824e-02 -2.23254438e-03] [ 3.20929798e-02 2.75482824e-02 2.23254438e-03] [-3.20929798e-02 2.75482824e-02 -2.23254438e-03] [-1.00152275e-01 -5.23695942e-02 -7.74457048e-02] [ 1.00152275e-01 -5.23695942e-02 7.74457048e-02] [-1.00152275e-01 -5.23695942e-02 -7.74457048e-02] [ 1.00152275e-01 -5.23695942e-02 7.74457048e-02] [ 1.00152275e-01 5.23695942e-02 7.74457048e-02] [-1.00152275e-01 5.23695942e-02 -7.74457048e-02] [ 1.00152275e-01 5.23695942e-02 7.74457048e-02] [-1.00152275e-01 5.23695942e-02 -7.74457048e-02] [ 6.09128429e-02 -1.68834848e-02 2.20041656e-02] [-6.09128429e-02 -1.68834848e-02 -2.20041656e-02] [ 6.09128429e-02 -1.68834848e-02 2.20041656e-02] [-6.09128429e-02 -1.68834848e-02 -2.20041656e-02] [-6.09128429e-02 1.68834848e-02 -2.20041656e-02] [ 6.09128429e-02 1.68834848e-02 2.20041656e-02] [-6.09128429e-02 1.68834848e-02 -2.20041656e-02] [ 6.09128429e-02 1.68834848e-02 2.20041656e-02] [-9.63550620e-03 -1.02286400e-03 2.60112598e-02] [ 9.63550620e-03 -1.02286400e-03 -2.60112598e-02] [-9.63550620e-03 -1.02286400e-03 2.60112598e-02] [ 9.63550620e-03 -1.02286400e-03 -2.60112598e-02] [ 9.63550620e-03 1.02286400e-03 -2.60112598e-02] [-9.63550620e-03 1.02286400e-03 2.60112598e-02] [ 9.63550620e-03 1.02286400e-03 -2.60112598e-02] [-9.63550620e-03 1.02286400e-03 2.60112598e-02] [-7.53196412e-03 -1.46338402e-01 -1.95528268e-02] [ 7.53196412e-03 -1.46338402e-01 1.95528268e-02] [-7.53196412e-03 -1.46338402e-01 -1.95528268e-02] [ 7.53196412e-03 -1.46338402e-01 1.95528268e-02] [ 7.53196412e-03 1.46338402e-01 1.95528268e-02] [-7.53196412e-03 1.46338402e-01 -1.95528268e-02] [ 7.53196412e-03 1.46338402e-01 1.95528268e-02] [-7.53196412e-03 1.46338402e-01 -1.95528268e-02] [ 5.35025541e-02 1.83659180e-02 -9.49823482e-02] [-5.35025541e-02 1.83659180e-02 9.49823482e-02] [ 5.35025541e-02 1.83659180e-02 -9.49823482e-02] [-5.35025541e-02 1.83659180e-02 9.49823482e-02] [-5.35025541e-02 -1.83659180e-02 9.49823482e-02] [ 5.35025541e-02 -1.83659180e-02 -9.49823482e-02] [-5.35025541e-02 -1.83659180e-02 9.49823482e-02] [ 5.35025541e-02 -1.83659180e-02 -9.49823482e-02] [-1.38274009e-02 -6.05650081e-02 -7.54552167e-03] [ 1.38274009e-02 -6.05650081e-02 7.54552167e-03] [-1.38274009e-02 -6.05650081e-02 -7.54552167e-03] [ 1.38274009e-02 -6.05650081e-02 7.54552167e-03] [ 1.38274009e-02 6.05650081e-02 7.54552167e-03] [-1.38274009e-02 6.05650081e-02 -7.54552167e-03] [ 1.38274009e-02 6.05650081e-02 7.54552167e-03] [-1.38274009e-02 6.05650081e-02 -7.54552167e-03] [ 8.00167784e-03 5.15894330e-02 1.87176728e-02] [-8.00167784e-03 5.15894330e-02 -1.87176728e-02] [ 8.00167784e-03 5.15894330e-02 1.87176728e-02] [-8.00167784e-03 5.15894330e-02 -1.87176728e-02] [-8.00167784e-03 -5.15894330e-02 -1.87176728e-02] [ 8.00167784e-03 -5.15894330e-02 1.87176728e-02] [-8.00167784e-03 -5.15894330e-02 -1.87176728e-02] [ 8.00167784e-03 -5.15894330e-02 1.87176728e-02] [-4.57182544e-02 1.02075073e-01 1.16107174e-02] [ 4.57182544e-02 1.02075073e-01 -1.16107174e-02] [-4.57182544e-02 1.02075073e-01 1.16107174e-02] [ 4.57182544e-02 1.02075073e-01 -1.16107174e-02] [ 4.57182544e-02 -1.02075073e-01 -1.16107174e-02] [-4.57182544e-02 -1.02075073e-01 1.16107174e-02] [ 4.57182544e-02 -1.02075073e-01 -1.16107174e-02] [-4.57182544e-02 -1.02075073e-01 1.16107174e-02] [ 3.00441509e-02 5.04215492e-03 -2.49140130e-02] [-3.00441509e-02 5.04215492e-03 2.49140130e-02] [ 3.00441509e-02 5.04215492e-03 -2.49140130e-02] [-3.00441509e-02 5.04215492e-03 2.49140130e-02] [-3.00441509e-02 -5.04215492e-03 2.49140130e-02] [ 3.00441509e-02 -5.04215492e-03 -2.49140130e-02] [-3.00441509e-02 -5.04215492e-03 2.49140130e-02] [ 3.00441509e-02 -5.04215492e-03 -2.49140130e-02]] stress = [-2.07971577e-03 -2.12071127e-03 -4.25262328e-03 -6.04712238e-23 2.08144531e-04 1.72957309e-22] energy per atom = -6.183914331734799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0