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 10:59:03 -745.851751 1.859364 BFGS: 1 10:59:05 -746.635821 1.581113 BFGS: 2 10:59:11 -747.856089 1.077017 BFGS: 3 10:59:16 -748.855199 0.974148 BFGS: 4 10:59:19 -749.706959 1.006550 BFGS: 5 10:59:23 -750.450502 0.925671 BFGS: 6 10:59:29 -751.115559 0.872004 BFGS: 7 10:59:33 -751.749363 0.782966 BFGS: 8 10:59:35 -752.418937 0.733274 BFGS: 9 10:59:39 -753.047680 0.711065 BFGS: 10 10:59:44 -753.614169 0.851544 BFGS: 11 10:59:45 -754.120167 0.903607 BFGS: 12 10:59:49 -754.590420 0.914491 BFGS: 13 10:59:54 -755.058350 0.989944 BFGS: 14 11:00:00 -755.584594 0.991516 BFGS: 15 11:00:02 -756.221932 0.891093 BFGS: 16 11:00:05 -756.923393 0.770066 BFGS: 17 11:00:09 -757.516747 0.660914 BFGS: 18 11:00:13 -757.932997 0.627094 BFGS: 19 11:00:16 -758.225884 0.604427 BFGS: 20 11:00:21 -758.466552 0.594408 BFGS: 21 11:00:23 -758.666237 0.608456 BFGS: 22 11:00:27 -758.847382 0.625755 BFGS: 23 11:00:29 -759.016486 0.643699 BFGS: 24 11:00:31 -759.175800 0.661275 BFGS: 25 11:00:33 -759.327245 0.678116 BFGS: 26 11:00:34 -759.472669 0.694130 BFGS: 27 11:00:35 -759.613692 0.709337 BFGS: 28 11:00:36 -759.751658 0.723771 BFGS: 29 11:00:38 -759.887652 0.737442 BFGS: 30 11:00:39 -760.022506 0.750319 BFGS: 31 11:00:41 -760.156817 0.762334 BFGS: 32 11:00:42 -760.290966 0.773397 BFGS: 33 11:00:44 -760.425145 0.783418 BFGS: 34 11:00:45 -760.559385 0.792322 BFGS: 35 11:00:47 -760.693589 0.800063 BFGS: 36 11:00:48 -760.827559 0.806624 BFGS: 37 11:00:50 -760.961021 0.812024 BFGS: 38 11:00:51 -761.093651 0.816306 BFGS: 39 11:00:53 -761.225097 0.819532 BFGS: 40 11:00:54 -761.354998 0.821776 BFGS: 41 11:00:56 -761.483005 0.823110 BFGS: 42 11:00:57 -761.607816 0.823603 BFGS: 43 11:00:59 -761.728331 0.823335 BFGS: 44 11:01:00 -761.844513 0.822383 BFGS: 45 11:01:02 -761.956396 0.820810 BFGS: 46 11:01:03 -762.064082 0.818671 BFGS: 47 11:01:05 -762.167740 0.816009 BFGS: 48 11:01:07 -762.267590 0.812864 BFGS: 49 11:01:09 -762.363893 0.809275 BFGS: 50 11:01:10 -762.456932 0.805277 BFGS: 51 11:01:12 -762.546995 0.800908 BFGS: 52 11:01:15 -762.634360 0.796205 BFGS: 53 11:01:17 -762.719284 0.791206 BFGS: 54 11:01:20 -762.801991 0.785950 BFGS: 55 11:01:23 -762.882666 0.780472 BFGS: 56 11:01:26 -762.961452 0.774810 BFGS: 57 11:01:29 -763.038457 0.768999 BFGS: 58 11:01:32 -763.113752 0.763071 BFGS: 59 11:01:35 -763.187385 0.757061 BFGS: 60 11:01:38 -763.259382 0.750998 BFGS: 61 11:01:40 -763.329763 0.744913 BFGS: 62 11:01:41 -763.398544 0.738837 BFGS: 63 11:01:43 -763.465747 0.732799 BFGS: 64 11:01:45 -763.531406 0.726831 BFGS: 65 11:01:48 -763.595572 0.720966 BFGS: 66 11:01:50 -763.658318 0.715240 BFGS: 67 11:01:52 -763.719740 0.709689 BFGS: 68 11:01:54 -763.779959 0.704355 BFGS: 69 11:01:55 -763.839127 0.699280 BFGS: 70 11:01:55 -763.897417 0.694510 BFGS: 71 11:01:56 -763.955030 0.690089 BFGS: 72 11:01:57 -764.012185 0.686059 BFGS: 73 11:01:58 -764.069114 0.682455 BFGS: 74 11:01:59 -764.126049 0.679303 BFGS: 75 11:02:00 -764.183199 0.676608 BFGS: 76 11:02:00 -764.240714 0.674351 BFGS: 77 11:02:01 -764.298604 0.672463 BFGS: 78 11:02:02 -764.354886 0.670179 BFGS: 79 11:02:03 -764.406752 0.666532 BFGS: 80 11:02:04 -764.468827 0.663810 BFGS: 81 11:02:04 -764.529792 0.660158 BFGS: 82 11:02:05 -764.611369 0.658222 BFGS: 83 11:02:06 -764.692863 0.655401 BFGS: 84 11:02:07 -764.816888 0.656021 BFGS: 85 11:02:08 -764.951815 0.656659 BFGS: 86 11:02:08 -765.209424 0.669265 BFGS: 87 11:02:09 -765.451037 0.679939 BFGS: 88 11:02:10 -765.796884 0.701826 BFGS: 89 11:02:11 -766.020795 0.714404 BFGS: 90 11:02:12 -766.182201 0.721552 BFGS: 91 11:02:13 -766.319656 0.726432 BFGS: 92 11:02:13 -766.449199 0.730463 BFGS: 93 11:02:14 -766.576398 0.734144 BFGS: 94 11:02:15 -766.703349 0.737663 BFGS: 95 11:02:16 -766.830788 0.741085 BFGS: 96 11:02:17 -766.958835 0.744420 BFGS: 97 11:02:17 -767.087316 0.747652 BFGS: 98 11:02:19 -767.215927 0.750748 BFGS: 99 11:02:20 -767.344329 0.753669 BFGS: 100 11:02:21 -767.472199 0.756377 BFGS: 101 11:02:22 -767.599262 0.758837 BFGS: 102 11:02:23 -767.725301 0.761016 BFGS: 103 11:02:24 -767.850148 0.762892 BFGS: 104 11:02:25 -767.973682 0.764445 BFGS: 105 11:02:25 -768.095815 0.765664 BFGS: 106 11:02:26 -768.216486 0.766542 BFGS: 107 11:02:27 -768.335645 0.767077 BFGS: 108 11:02:28 -768.453257 0.767272 BFGS: 109 11:02:29 -768.569290 0.767133 BFGS: 110 11:02:31 -768.683714 0.766670 BFGS: 111 11:02:33 -768.796505 0.765894 BFGS: 112 11:02:34 -768.907636 0.764818 BFGS: 113 11:02:34 -769.017084 0.763455 BFGS: 114 11:02:35 -769.124825 0.761823 BFGS: 115 11:02:36 -769.230837 0.759937 BFGS: 116 11:02:37 -769.335100 0.757815 BFGS: 117 11:02:39 -769.437595 0.755473 BFGS: 118 11:02:40 -769.538305 0.752931 BFGS: 119 11:02:41 -769.637216 0.750207 BFGS: 120 11:02:41 -769.734319 0.747322 BFGS: 121 11:02:42 -769.829610 0.744298 BFGS: 122 11:02:43 -769.923098 0.741159 BFGS: 123 11:02:44 -770.014806 0.737929 BFGS: 124 11:02:45 -770.104786 0.734640 BFGS: 125 11:02:46 -770.193124 0.731324 BFGS: 126 11:02:47 -770.279954 0.728020 BFGS: 127 11:02:48 -770.365462 0.724769 BFGS: 128 11:02:49 -770.449881 0.721617 BFGS: 129 11:02:57 -770.533471 0.718609 BFGS: 130 11:03:02 -770.616485 0.715790 BFGS: 131 11:03:04 -770.699143 0.713198 BFGS: 132 11:03:06 -770.781629 0.710872 BFGS: 133 11:03:07 -770.864122 0.708851 BFGS: 134 11:03:09 -770.946870 0.707187 BFGS: 135 11:03:10 -771.030303 0.705949 BFGS: 136 11:03:12 -771.115200 0.705237 BFGS: 137 11:03:14 -771.202808 0.705180 BFGS: 138 11:03:16 -771.294811 0.705910 BFGS: 139 11:03:20 -771.396012 0.707594 BFGS: 140 11:03:22 -771.553552 0.713668 BFGS: 141 11:03:24 -771.662890 0.716725 BFGS: 142 11:03:27 -771.776348 0.720665 BFGS: 143 11:03:30 -771.896296 0.725656 BFGS: 144 11:03:31 -772.021858 0.731530 BFGS: 145 11:03:34 -772.152186 0.738103 BFGS: 146 11:03:36 -772.285927 0.745132 BFGS: 147 11:03:40 -772.421427 0.752346 BFGS: 148 11:03:43 -772.556861 0.759471 BFGS: 149 11:03:45 -772.690420 0.766254 BFGS: 150 11:03:46 -772.820494 0.772492 BFGS: 151 11:03:48 -772.946983 0.778110 BFGS: 152 11:03:49 -773.069579 0.815702 BFGS: 153 11:03:51 -773.188359 0.856656 BFGS: 154 11:03:54 -773.303481 0.896326 BFGS: 155 11:03:55 -773.415231 0.934730 BFGS: 156 11:03:57 -773.523910 0.971869 BFGS: 157 11:03:58 -773.629825 1.007737 BFGS: 158 11:04:01 -773.733269 1.042317 BFGS: 159 11:04:04 -773.834518 1.075588 BFGS: 160 11:04:08 -773.933825 1.107523 BFGS: 161 11:04:11 -774.031416 1.138098 BFGS: 162 11:04:14 -774.127496 1.167293 BFGS: 163 11:04:17 -774.222248 1.195089 BFGS: 164 11:04:20 -774.315831 1.221475 BFGS: 165 11:04:23 -774.408388 1.246444 BFGS: 166 11:04:27 -774.500045 1.269995 BFGS: 167 11:04:31 -774.590917 1.292129 BFGS: 168 11:04:34 -774.681112 1.312849 BFGS: 169 11:04:36 -774.770742 1.332156 BFGS: 170 11:04:38 -774.859939 1.350044 BFGS: 171 11:04:40 -774.948946 1.366481 BFGS: 172 11:04:42 -775.040313 1.381981 BFGS: 173 11:04:44 -775.135669 1.396469 BFGS: 174 11:04:46 -775.237811 1.410105 BFGS: 175 11:04:47 -775.350244 1.423025 BFGS: 176 11:04:49 -775.477739 1.435459 BFGS: 177 11:04:50 -775.626563 1.447762 BFGS: 178 11:04:52 -775.804790 1.460544 BFGS: 179 11:04:53 -776.022145 1.474689 BFGS: 180 11:04:55 -776.289844 1.491026 BFGS: 181 11:04:56 -776.622516 1.509877 BFGS: 182 11:04:58 -777.042362 1.530983 BFGS: 183 11:05:00 -777.581637 1.553649 BFGS: 184 11:05:01 -778.279813 1.576596 BFGS: 185 11:05:03 -779.171930 1.597447 BFGS: 186 11:05:05 -780.270534 1.612146 BFGS: 187 11:05:06 -781.577293 1.614436 BFGS: 188 11:05:08 -783.148060 1.594635 BFGS: 189 11:05:09 -785.068487 1.550291 BFGS: 190 11:05:11 -787.351281 1.493215 BFGS: 191 11:05:13 -789.866287 1.433679 BFGS: 192 11:05:16 -792.223698 1.382386 BFGS: 193 11:05:18 -794.421083 1.328103 BFGS: 194 11:05:20 -796.305709 1.286424 BFGS: 195 11:05:21 -797.907020 1.289639 BFGS: 196 11:05:23 -799.254185 1.286350 BFGS: 197 11:05:25 -800.383350 1.279150 BFGS: 198 11:05:27 -801.343431 1.268314 BFGS: 199 11:05:29 -802.164513 1.255871 BFGS: 200 11:05:31 -802.885017 1.241532 BFGS: 201 11:05:33 -803.521594 1.226957 BFGS: 202 11:05:35 -804.101441 1.278648 BFGS: 203 11:05:37 -804.629874 1.344491 BFGS: 204 11:05:38 -805.128367 1.403382 BFGS: 205 11:05:39 -805.592926 1.455627 BFGS: 206 11:05:40 -806.045000 1.502503 BFGS: 207 11:05:41 -806.470453 1.544180 BFGS: 208 11:05:43 -806.897240 1.581620 BFGS: 209 11:05:45 -807.296410 1.615019 BFGS: 210 11:05:47 -807.711655 1.644796 BFGS: 211 11:05:50 -808.090930 1.671634 BFGS: 212 11:05:52 -808.501714 1.694954 BFGS: 213 11:05:54 -808.869243 1.716391 BFGS: 214 11:05:56 -809.270923 1.734262 BFGS: 215 11:05:58 -809.638471 1.750633 BFGS: 216 11:05:59 -810.028008 1.763735 BFGS: 217 11:06:01 -810.399117 1.775142 BFGS: 218 11:06:04 -810.781361 1.783707 BFGS: 219 11:06:06 -811.154983 1.790368 BFGS: 220 11:06:08 -811.534020 1.794491 BFGS: 221 11:06:10 -811.909048 1.796578 BFGS: 222 11:06:11 -812.286432 1.796272 BFGS: 223 11:06:13 -812.661286 1.793801 BFGS: 224 11:06:14 -813.036062 1.788925 BFGS: 225 11:06:16 -813.407684 1.781715 BFGS: 226 11:06:17 -813.776537 1.772010 BFGS: 227 11:06:18 -814.140343 1.759861 BFGS: 228 11:06:20 -814.498536 1.745248 BFGS: 229 11:06:21 -814.849386 1.728319 BFGS: 230 11:06:22 -815.192161 1.709231 BFGS: 231 11:06:24 -815.525914 1.688264 BFGS: 232 11:06:25 -815.850544 1.665728 BFGS: 233 11:06:26 -816.166238 1.642018 BFGS: 234 11:06:28 -816.473788 1.617544 BFGS: 235 11:06:29 -816.774213 1.592746 BFGS: 236 11:06:31 -817.068757 1.568040 BFGS: 237 11:06:32 -817.358689 1.543797 BFGS: 238 11:06:34 -817.645269 1.520285 BFGS: 239 11:06:36 -817.929672 1.497617 BFGS: 240 11:06:37 -818.212971 1.475634 BFGS: 241 11:06:39 -818.496225 1.453515 BFGS: 242 11:06:40 -818.779068 1.430933 BFGS: 243 11:06:42 -819.062524 1.407871 BFGS: 244 11:06:44 -819.343698 1.384450 BFGS: 245 11:06:45 -819.623505 1.360421 BFGS: 246 11:06:46 -819.899492 1.335909 BFGS: 247 11:06:48 -820.172438 1.310708 BFGS: 248 11:06:49 -820.440538 1.284952 BFGS: 249 11:06:50 -820.704545 1.258500 BFGS: 250 11:06:51 -820.963227 1.231498 BFGS: 251 11:06:52 -821.217311 1.203866 BFGS: 252 11:06:53 -821.465992 1.175759 BFGS: 253 11:06:54 -821.709935 1.147149 BFGS: 254 11:06:54 -821.948627 1.131604 BFGS: 255 11:06:56 -822.182651 1.124578 BFGS: 256 11:06:57 -822.411684 1.116414 BFGS: 257 11:06:58 -822.636225 1.107136 BFGS: 258 11:06:59 -822.856082 1.097031 BFGS: 259 11:07:00 -823.071675 1.086121 BFGS: 260 11:07:01 -823.282908 1.074633 BFGS: 261 11:07:02 -823.490138 1.062583 BFGS: 262 11:07:03 -823.693340 1.050141 BFGS: 263 11:07:04 -823.892826 1.037316 BFGS: 264 11:07:06 -824.088627 1.024232 BFGS: 265 11:07:07 -824.281021 1.013388 BFGS: 266 11:07:09 -824.470088 1.006866 BFGS: 267 11:07:10 -824.656085 1.000391 BFGS: 268 11:07:11 -824.839132 0.993958 BFGS: 269 11:07:12 -825.019475 0.987572 BFGS: 270 11:07:13 -825.197265 0.981225 BFGS: 271 11:07:13 -825.372746 0.974919 BFGS: 272 11:07:14 -825.546094 0.968645 BFGS: 273 11:07:15 -825.717552 0.962402 BFGS: 274 11:07:16 -825.887314 0.956182 BFGS: 275 11:07:17 -826.055617 0.949982 BFGS: 276 11:07:19 -826.222663 0.943797 BFGS: 277 11:07:20 -826.388672 0.937625 BFGS: 278 11:07:21 -826.553832 0.931464 BFGS: 279 11:07:21 -826.718329 0.925316 BFGS: 280 11:07:23 -826.882316 0.919182 BFGS: 281 11:07:24 -827.045925 0.913069 BFGS: 282 11:07:25 -827.209252 0.906983 BFGS: 283 11:07:27 -827.372366 0.900934 BFGS: 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14:21:28 -1006.361949 0.000969 BFGS: 9681 14:21:29 -1006.361949 0.000969 BFGS: 9682 14:21:30 -1006.361949 0.000969 BFGS: 9683 14:21:32 -1006.361949 0.000969 BFGS: 9684 14:21:35 -1006.361949 0.000969 BFGS: 9685 14:21:36 -1006.361949 0.000969 BFGS: 9686 14:21:36 -1006.361949 0.000969 BFGS: 9687 14:21:37 -1006.361949 0.000969 BFGS: 9688 14:21:37 -1006.361949 0.000969 BFGS: 9689 14:21:37 -1006.361949 0.000969 BFGS: 9690 14:21:37 -1006.361949 0.000969 BFGS: 9691 14:21:38 -1006.361949 0.000969 BFGS: 9692 14:21:41 -1006.361949 0.000969 BFGS: 9693 14:21:45 -1006.361949 0.000969 BFGS: 9694 14:21:46 -1006.361949 0.000969 BFGS: 9695 14:21:47 -1006.361949 0.000969 BFGS: 9696 14:21:48 -1006.361949 0.000969 BFGS: 9697 14:21:49 -1006.361949 0.000969 BFGS: 9698 14:21:51 -1006.361949 0.000969 BFGS: 9699 14:21:52 -1006.361949 0.000969 BFGS: 9700 14:21:52 -1006.361949 0.000969 BFGS: 9701 14:21:53 -1006.361949 0.000969 BFGS: 9702 14:21:54 -1006.361949 0.000969 BFGS: 9703 14:21:55 -1006.361949 0.000969 BFGS: 9704 14:21:56 -1006.361949 0.000969 BFGS: 9705 14:21:56 -1006.361949 0.000969 BFGS: 9706 14:21:57 -1006.361949 0.000969 BFGS: 9707 14:21:58 -1006.361949 0.000969 BFGS: 9708 14:21:58 -1006.361949 0.000969 BFGS: 9709 14:21:59 -1006.361949 0.000969 BFGS: 9710 14:22:01 -1006.361949 0.000969 BFGS: 9711 14:22:03 -1006.361949 0.000969 BFGS: 9712 14:22:04 -1006.361949 0.000969 BFGS: 9713 14:22:05 -1006.361949 0.000969 BFGS: 9714 14:22:06 -1006.361949 0.000969 BFGS: 9715 14:22:10 -1006.361949 0.000969 BFGS: 9716 14:22:13 -1006.361949 0.000969 BFGS: 9717 14:22:14 -1006.361949 0.000969 BFGS: 9718 14:22:15 -1006.361949 0.000969 BFGS: 9719 14:22:16 -1006.361949 0.000969 BFGS: 9720 14:22:17 -1006.361949 0.000969 BFGS: 9721 14:22:20 -1006.361949 0.000969 BFGS: 9722 14:22:25 -1006.361949 0.000969 BFGS: 9723 14:22:27 -1006.361949 0.000969 BFGS: 9724 14:22:31 -1006.361949 0.000969 BFGS: 9725 14:22:36 -1006.361949 0.000969 BFGS: 9726 14:22:40 -1006.361949 0.000969 BFGS: 9727 14:22:43 -1006.361949 0.000969 BFGS: 9728 14:22:44 -1006.361949 0.000969 BFGS: 9729 14:22:44 -1006.361949 0.000969 BFGS: 9730 14:22:45 -1006.361949 0.000969 BFGS: 9731 14:22:45 -1006.361949 0.000969 BFGS: 9732 14:22:46 -1006.361949 0.000969 BFGS: 9733 14:22:47 -1006.361949 0.000969 BFGS: 9734 14:22:47 -1006.361949 0.000969 BFGS: 9735 14:22:49 -1006.361949 0.000969 BFGS: 9736 14:22:51 -1006.361949 0.000969 BFGS: 9737 14:22:53 -1006.361949 0.000969 BFGS: 9738 14:22:55 -1006.361949 0.000969 BFGS: 9739 14:22:56 -1006.361949 0.000969 BFGS: 9740 14:22:56 -1006.361949 0.000969 BFGS: 9741 14:22:58 -1006.361949 0.000969 BFGS: 9742 14:22:59 -1006.361949 0.000969 BFGS: 9743 14:23:00 -1006.361949 0.000969 BFGS: 9744 14:23:01 -1006.361949 0.000969 BFGS: 9745 14:23:03 -1006.361949 0.000969 BFGS: 9746 14:23:04 -1006.361949 0.000969 BFGS: 9747 14:23:05 -1006.361949 0.000969 BFGS: 9748 14:23:06 -1006.361949 0.000969 BFGS: 9749 14:23:07 -1006.361949 0.000969 BFGS: 9750 14:23:09 -1006.361949 0.000969 BFGS: 9751 14:23:10 -1006.361949 0.000969 BFGS: 9752 14:23:11 -1006.361949 0.000969 BFGS: 9753 14:23:12 -1006.361949 0.000969 BFGS: 9754 14:23:12 -1006.361949 0.000969 BFGS: 9755 14:23:13 -1006.361949 0.000969 BFGS: 9756 14:23:13 -1006.361949 0.000969 BFGS: 9757 14:23:14 -1006.361949 0.000969 BFGS: 9758 14:23:14 -1006.361949 0.000969 BFGS: 9759 14:23:15 -1006.361949 0.000969 BFGS: 9760 14:23:16 -1006.361949 0.000969 BFGS: 9761 14:23:16 -1006.361949 0.000969 BFGS: 9762 14:23:17 -1006.361949 0.000969 BFGS: 9763 14:23:17 -1006.361949 0.000969 BFGS: 9764 14:23:19 -1006.361949 0.000969 BFGS: 9765 14:23:19 -1006.361949 0.000969 BFGS: 9766 14:23:20 -1006.361949 0.000969 BFGS: 9767 14:23:21 -1006.361949 0.000969 BFGS: 9768 14:23:22 -1006.361949 0.000969 BFGS: 9769 14:23:23 -1006.361949 0.000969 BFGS: 9770 14:23:24 -1006.361949 0.000969 BFGS: 9771 14:23:25 -1006.361949 0.000969 BFGS: 9772 14:23:26 -1006.361949 0.000969 BFGS: 9773 14:23:27 -1006.361949 0.000969 BFGS: 9774 14:23:30 -1006.361949 0.000969 BFGS: 9775 14:23:35 -1006.361949 0.000969 BFGS: 9776 14:23:38 -1006.361949 0.000969 BFGS: 9777 14:23:39 -1006.361949 0.000969 BFGS: 9778 14:23:42 -1006.361949 0.000969 BFGS: 9779 14:23:43 -1006.361949 0.000969 BFGS: 9780 14:23:46 -1006.361949 0.000969 BFGS: 9781 14:23:48 -1006.361949 0.000969 BFGS: 9782 14:23:49 -1006.361949 0.000969 BFGS: 9783 14:23:50 -1006.361949 0.000969 BFGS: 9784 14:23:52 -1006.361949 0.000969 BFGS: 9785 14:23:53 -1006.361949 0.000969 BFGS: 9786 14:23:54 -1006.361949 0.000969 BFGS: 9787 14:23:55 -1006.361949 0.000969 BFGS: 9788 14:23:56 -1006.361949 0.000969 BFGS: 9789 14:23:57 -1006.361949 0.000969 BFGS: 9790 14:23:57 -1006.361949 0.000969 BFGS: 9791 14:23:58 -1006.361949 0.000969 BFGS: 9792 14:23:59 -1006.361949 0.000969 BFGS: 9793 14:24:00 -1006.361949 0.000969 BFGS: 9794 14:24:01 -1006.361949 0.000969 BFGS: 9795 14:24:01 -1006.361949 0.000969 BFGS: 9796 14:24:01 -1006.361949 0.000969 BFGS: 9797 14:24:02 -1006.361949 0.000969 BFGS: 9798 14:24:02 -1006.361949 0.000969 BFGS: 9799 14:24:03 -1006.361949 0.000969 BFGS: 9800 14:24:03 -1006.361949 0.000969 BFGS: 9801 14:24:04 -1006.361949 0.000969 BFGS: 9802 14:24:05 -1006.361949 0.000969 BFGS: 9803 14:24:06 -1006.361949 0.000969 BFGS: 9804 14:24:08 -1006.361949 0.000969 BFGS: 9805 14:24:08 -1006.361949 0.000969 BFGS: 9806 14:24:09 -1006.361949 0.000969 BFGS: 9807 14:24:10 -1006.361949 0.000969 BFGS: 9808 14:24:11 -1006.361949 0.000969 BFGS: 9809 14:24:11 -1006.361949 0.000969 BFGS: 9810 14:24:14 -1006.361949 0.000969 BFGS: 9811 14:24:15 -1006.361949 0.000969 BFGS: 9812 14:24:15 -1006.361949 0.000969 BFGS: 9813 14:24:16 -1006.361949 0.000969 BFGS: 9814 14:24:16 -1006.361949 0.000969 BFGS: 9815 14:24:17 -1006.361949 0.000969 BFGS: 9816 14:24:18 -1006.361949 0.000969 BFGS: 9817 14:24:18 -1006.361949 0.000969 BFGS: 9818 14:24:19 -1006.361949 0.000969 BFGS: 9819 14:24:19 -1006.361949 0.000969 BFGS: 9820 14:24:19 -1006.361949 0.000969 BFGS: 9821 14:24:20 -1006.361949 0.000969 BFGS: 9822 14:24:20 -1006.361949 0.000969 BFGS: 9823 14:24:20 -1006.361949 0.000969 BFGS: 9824 14:24:21 -1006.361949 0.000969 BFGS: 9825 14:24:22 -1006.361949 0.000969 BFGS: 9826 14:24:23 -1006.361949 0.000969 BFGS: 9827 14:24:24 -1006.361949 0.000969 BFGS: 9828 14:24:25 -1006.361949 0.000969 BFGS: 9829 14:24:26 -1006.361949 0.000969 BFGS: 9830 14:24:26 -1006.361949 0.000969 BFGS: 9831 14:24:27 -1006.361949 0.000969 BFGS: 9832 14:24:28 -1006.361949 0.000969 BFGS: 9833 14:24:28 -1006.361949 0.000969 BFGS: 9834 14:24:29 -1006.361949 0.000969 BFGS: 9835 14:24:30 -1006.361949 0.000969 BFGS: 9836 14:24:31 -1006.361949 0.000969 BFGS: 9837 14:24:33 -1006.361949 0.000969 BFGS: 9838 14:24:34 -1006.361949 0.000969 BFGS: 9839 14:24:36 -1006.361949 0.000969 BFGS: 9840 14:24:37 -1006.361949 0.000969 BFGS: 9841 14:24:39 -1006.361949 0.000969 BFGS: 9842 14:24:39 -1006.361949 0.000969 BFGS: 9843 14:24:40 -1006.361949 0.000969 BFGS: 9844 14:24:40 -1006.361949 0.000969 BFGS: 9845 14:24:40 -1006.361949 0.000969 BFGS: 9846 14:24:41 -1006.361949 0.000969 BFGS: 9847 14:24:41 -1006.361949 0.000969 BFGS: 9848 14:24:41 -1006.361949 0.000969 BFGS: 9849 14:24:41 -1006.361949 0.000969 BFGS: 9850 14:24:42 -1006.361949 0.000969 BFGS: 9851 14:24:42 -1006.361949 0.000969 BFGS: 9852 14:24:42 -1006.361949 0.000969 BFGS: 9853 14:24:43 -1006.361949 0.000969 BFGS: 9854 14:24:43 -1006.361949 0.000969 BFGS: 9855 14:24:44 -1006.361949 0.000969 BFGS: 9856 14:24:44 -1006.361949 0.000969 BFGS: 9857 14:24:45 -1006.361949 0.000969 BFGS: 9858 14:24:45 -1006.361949 0.000969 BFGS: 9859 14:24:45 -1006.361949 0.000969 BFGS: 9860 14:24:46 -1006.361949 0.000969 BFGS: 9861 14:24:46 -1006.361949 0.000969 BFGS: 9862 14:24:48 -1006.361949 0.000969 BFGS: 9863 14:24:48 -1006.361949 0.000969 BFGS: 9864 14:24:49 -1006.361949 0.000969 BFGS: 9865 14:24:49 -1006.361949 0.000969 BFGS: 9866 14:24:50 -1006.361949 0.000969 BFGS: 9867 14:24:51 -1006.361949 0.000969 BFGS: 9868 14:24:51 -1006.361949 0.000969 BFGS: 9869 14:24:51 -1006.361949 0.000969 BFGS: 9870 14:24:52 -1006.361949 0.000969 BFGS: 9871 14:24:52 -1006.361949 0.000969 BFGS: 9872 14:24:53 -1006.361949 0.000969 BFGS: 9873 14:24:53 -1006.361949 0.000969 BFGS: 9874 14:24:55 -1006.361949 0.000969 BFGS: 9875 14:24:57 -1006.361949 0.000969 BFGS: 9876 14:24:59 -1006.361949 0.000969 BFGS: 9877 14:25:02 -1006.361949 0.000969 BFGS: 9878 14:25:04 -1006.361949 0.000969 BFGS: 9879 14:25:04 -1006.361949 0.000969 BFGS: 9880 14:25:04 -1006.361949 0.000969 BFGS: 9881 14:25:05 -1006.361949 0.000969 BFGS: 9882 14:25:05 -1006.361949 0.000969 BFGS: 9883 14:25:06 -1006.361949 0.000969 BFGS: 9884 14:25:06 -1006.361949 0.000969 BFGS: 9885 14:25:06 -1006.361949 0.000969 BFGS: 9886 14:25:06 -1006.361949 0.000969 BFGS: 9887 14:25:06 -1006.361949 0.000969 BFGS: 9888 14:25:07 -1006.361949 0.000969 BFGS: 9889 14:25:09 -1006.361949 0.000969 BFGS: 9890 14:25:09 -1006.361949 0.000969 BFGS: 9891 14:25:09 -1006.361949 0.000969 BFGS: 9892 14:25:10 -1006.361949 0.000969 BFGS: 9893 14:25:10 -1006.361949 0.000969 BFGS: 9894 14:25:11 -1006.361949 0.000969 BFGS: 9895 14:25:11 -1006.361949 0.000969 BFGS: 9896 14:25:12 -1006.361949 0.000969 BFGS: 9897 14:25:12 -1006.361949 0.000969 BFGS: 9898 14:25:13 -1006.361949 0.000969 BFGS: 9899 14:25:13 -1006.361949 0.000969 BFGS: 9900 14:25:13 -1006.361949 0.000969 BFGS: 9901 14:25:14 -1006.361949 0.000969 BFGS: 9902 14:25:14 -1006.361949 0.000969 BFGS: 9903 14:25:14 -1006.361949 0.000969 BFGS: 9904 14:25:15 -1006.361949 0.000969 BFGS: 9905 14:25:15 -1006.361949 0.000969 BFGS: 9906 14:25:15 -1006.361949 0.000969 BFGS: 9907 14:25:16 -1006.361949 0.000969 BFGS: 9908 14:25:16 -1006.361949 0.000969 BFGS: 9909 14:25:16 -1006.361949 0.000969 BFGS: 9910 14:25:17 -1006.361949 0.000969 BFGS: 9911 14:25:17 -1006.361949 0.000969 BFGS: 9912 14:25:18 -1006.361949 0.000969 BFGS: 9913 14:25:18 -1006.361949 0.000969 BFGS: 9914 14:25:19 -1006.361949 0.000969 BFGS: 9915 14:25:19 -1006.361949 0.000969 BFGS: 9916 14:25:19 -1006.361949 0.000969 BFGS: 9917 14:25:20 -1006.361949 0.000969 BFGS: 9918 14:25:21 -1006.361949 0.000969 BFGS: 9919 14:25:21 -1006.361949 0.000969 BFGS: 9920 14:25:22 -1006.361949 0.000969 BFGS: 9921 14:25:22 -1006.361949 0.000969 BFGS: 9922 14:25:22 -1006.361949 0.000969 BFGS: 9923 14:25:22 -1006.361949 0.000969 BFGS: 9924 14:25:23 -1006.361949 0.000969 BFGS: 9925 14:25:23 -1006.361949 0.000969 BFGS: 9926 14:25:23 -1006.361949 0.000969 BFGS: 9927 14:25:23 -1006.361949 0.000969 BFGS: 9928 14:25:24 -1006.361949 0.000969 BFGS: 9929 14:25:24 -1006.361949 0.000969 BFGS: 9930 14:25:24 -1006.361949 0.000969 BFGS: 9931 14:25:24 -1006.361949 0.000969 BFGS: 9932 14:25:25 -1006.361949 0.000969 BFGS: 9933 14:25:25 -1006.361949 0.000969 BFGS: 9934 14:25:25 -1006.361949 0.000969 BFGS: 9935 14:25:26 -1006.361949 0.000969 BFGS: 9936 14:25:27 -1006.361949 0.000969 BFGS: 9937 14:25:28 -1006.361949 0.000969 BFGS: 9938 14:25:29 -1006.361949 0.000969 BFGS: 9939 14:25:29 -1006.361949 0.000969 BFGS: 9940 14:25:30 -1006.361949 0.000969 BFGS: 9941 14:25:30 -1006.361949 0.000969 BFGS: 9942 14:25:30 -1006.361949 0.000969 BFGS: 9943 14:25:31 -1006.361949 0.000969 BFGS: 9944 14:25:31 -1006.361949 0.000969 BFGS: 9945 14:25:31 -1006.361949 0.000969 BFGS: 9946 14:25:32 -1006.361949 0.000969 BFGS: 9947 14:25:32 -1006.361949 0.000969 BFGS: 9948 14:25:32 -1006.361949 0.000969 BFGS: 9949 14:25:33 -1006.361949 0.000969 BFGS: 9950 14:25:33 -1006.361949 0.000969 BFGS: 9951 14:25:33 -1006.361949 0.000969 BFGS: 9952 14:25:34 -1006.361949 0.000969 BFGS: 9953 14:25:34 -1006.361949 0.000969 BFGS: 9954 14:25:34 -1006.361949 0.000969 BFGS: 9955 14:25:35 -1006.361949 0.000969 BFGS: 9956 14:25:35 -1006.361949 0.000969 BFGS: 9957 14:25:35 -1006.361949 0.000969 BFGS: 9958 14:25:35 -1006.361949 0.000969 BFGS: 9959 14:25:36 -1006.361949 0.000969 BFGS: 9960 14:25:36 -1006.361949 0.000969 BFGS: 9961 14:25:36 -1006.361949 0.000969 BFGS: 9962 14:25:37 -1006.361949 0.000969 BFGS: 9963 14:25:37 -1006.361949 0.000969 BFGS: 9964 14:25:38 -1006.361949 0.000969 BFGS: 9965 14:25:39 -1006.361949 0.000969 BFGS: 9966 14:25:39 -1006.361949 0.000969 BFGS: 9967 14:25:40 -1006.361949 0.000969 BFGS: 9968 14:25:41 -1006.361949 0.000969 BFGS: 9969 14:25:41 -1006.361949 0.000969 BFGS: 9970 14:25:42 -1006.361949 0.000969 BFGS: 9971 14:25:42 -1006.361949 0.000969 BFGS: 9972 14:25:43 -1006.361949 0.000969 BFGS: 9973 14:25:43 -1006.361949 0.000969 BFGS: 9974 14:25:45 -1006.361949 0.000969 BFGS: 9975 14:25:45 -1006.361949 0.000969 BFGS: 9976 14:25:46 -1006.361949 0.000969 BFGS: 9977 14:25:47 -1006.361949 0.000969 BFGS: 9978 14:25:49 -1006.361949 0.000969 BFGS: 9979 14:25:52 -1006.361949 0.000969 BFGS: 9980 14:25:54 -1006.361949 0.000969 BFGS: 9981 14:25:55 -1006.361949 0.000969 BFGS: 9982 14:25:55 -1006.361949 0.000969 BFGS: 9983 14:25:56 -1006.361949 0.000969 BFGS: 9984 14:25:57 -1006.361949 0.000969 BFGS: 9985 14:25:57 -1006.361949 0.000969 BFGS: 9986 14:25:58 -1006.361949 0.000969 BFGS: 9987 14:25:58 -1006.361949 0.000969 BFGS: 9988 14:25:58 -1006.361949 0.000969 BFGS: 9989 14:25:59 -1006.361949 0.000969 BFGS: 9990 14:25:59 -1006.361949 0.000969 BFGS: 9991 14:25:59 -1006.361949 0.000969 BFGS: 9992 14:26:00 -1006.361949 0.000969 BFGS: 9993 14:26:00 -1006.361949 0.000969 BFGS: 9994 14:26:01 -1006.361949 0.000969 BFGS: 9995 14:26:01 -1006.361949 0.000969 BFGS: 9996 14:26:01 -1006.361949 0.000969 BFGS: 9997 14:26:02 -1006.361949 0.000969 BFGS: 9998 14:26:02 -1006.361949 0.000969 BFGS: 9999 14:26:02 -1006.361949 0.000969 BFGS: 10000 14:26:02 -1006.361949 0.000969 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.000642715240936176 eV/Angstrom Maximum stress component: 5.075471593136515e-05 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 = [[2.40589691e-15 5.02410395e-01 2.50000000e-01] [5.00000000e-01 2.41039494e-03 2.50000000e-01] [1.13684821e-14 4.97589605e-01 7.50000000e-01] [5.00000000e-01 9.97589605e-01 7.50000000e-01] [2.30891992e-01 1.32050684e-02 6.09644893e-01] [7.69108008e-01 1.32050684e-02 8.90355107e-01] [7.30891992e-01 5.13205068e-01 6.09644893e-01] [2.69108008e-01 5.13205068e-01 8.90355107e-01] [7.69108008e-01 9.86794932e-01 3.90355107e-01] [2.30891992e-01 9.86794932e-01 1.09644893e-01] [2.69108008e-01 4.86794932e-01 3.90355107e-01] [7.30891992e-01 4.86794932e-01 1.09644893e-01] [1.20094560e-01 1.30362619e-01 7.05053293e-01] [8.79905440e-01 1.30362619e-01 7.94946707e-01] [6.20094560e-01 6.30362619e-01 7.05053293e-01] [3.79905440e-01 6.30362619e-01 7.94946707e-01] [8.79905440e-01 8.69637381e-01 2.94946707e-01] [1.20094560e-01 8.69637381e-01 2.05053293e-01] [3.79905440e-01 3.69637381e-01 2.94946707e-01] [6.20094560e-01 3.69637381e-01 2.05053293e-01] [1.49771133e-01 9.35873222e-01 7.64452124e-01] [8.50228867e-01 9.35873222e-01 7.35547876e-01] [6.49771133e-01 4.35873222e-01 7.64452124e-01] [3.50228867e-01 4.35873222e-01 7.35547876e-01] [8.50228867e-01 6.41267779e-02 2.35547876e-01] [1.49771133e-01 6.41267779e-02 2.64452124e-01] [3.50228867e-01 5.64126778e-01 2.35547876e-01] [6.49771133e-01 5.64126778e-01 2.64452124e-01] [1.11854778e-01 9.73880690e-01 5.14087538e-01] [8.88145222e-01 9.73880690e-01 9.85912462e-01] [6.11854778e-01 4.73880690e-01 5.14087538e-01] [3.88145222e-01 4.73880690e-01 9.85912462e-01] [8.88145222e-01 2.61193098e-02 4.85912462e-01] [1.11854778e-01 2.61193098e-02 1.40875383e-02] [3.88145222e-01 5.26119310e-01 4.85912462e-01] [6.11854778e-01 5.26119310e-01 1.40875383e-02] [6.36577627e-01 2.38202769e-01 7.68413523e-01] [3.63422373e-01 2.38202769e-01 7.31586477e-01] [1.36577627e-01 7.38202769e-01 7.68413523e-01] [8.63422373e-01 7.38202769e-01 7.31586477e-01] [3.63422373e-01 7.61797231e-01 2.31586477e-01] [6.36577627e-01 7.61797231e-01 2.68413523e-01] [8.63422373e-01 2.61797231e-01 2.31586477e-01] [1.36577627e-01 2.61797231e-01 2.68413523e-01] [5.56159245e-01 1.53873258e-01 6.54602953e-01] [4.43840755e-01 1.53873258e-01 8.45397047e-01] [5.61592449e-02 6.53873258e-01 6.54602953e-01] [9.43840755e-01 6.53873258e-01 8.45397047e-01] [4.43840755e-01 8.46126742e-01 3.45397047e-01] [5.56159245e-01 8.46126742e-01 1.54602953e-01] [9.43840755e-01 3.46126742e-01 3.45397047e-01] [5.61592449e-02 3.46126742e-01 1.54602953e-01] [7.94383256e-01 1.06145068e-01 6.14849946e-01] [2.05616744e-01 1.06145068e-01 8.85150054e-01] [2.94383256e-01 6.06145068e-01 6.14849946e-01] [7.05616744e-01 6.06145068e-01 8.85150054e-01] [2.05616744e-01 8.93854932e-01 3.85150054e-01] [7.94383256e-01 8.93854932e-01 1.14849946e-01] [7.05616744e-01 3.93854932e-01 3.85150054e-01] [2.94383256e-01 3.93854932e-01 1.14849946e-01] [3.42695933e-01 8.06562040e-01 6.92073829e-01] [6.57304067e-01 8.06562040e-01 8.07926171e-01] [8.42695933e-01 3.06562040e-01 6.92073829e-01] [1.57304067e-01 3.06562040e-01 8.07926171e-01] [6.57304067e-01 1.93437960e-01 3.07926171e-01] [3.42695933e-01 1.93437960e-01 1.92073829e-01] [1.57304067e-01 6.93437960e-01 3.07926171e-01] [8.42695933e-01 6.93437960e-01 1.92073829e-01] [7.61559916e-01 2.03532695e-01 8.73185072e-01] [2.38440084e-01 2.03532695e-01 6.26814928e-01] [2.61559916e-01 7.03532695e-01 8.73185072e-01] [7.38440084e-01 7.03532695e-01 6.26814928e-01] [2.38440084e-01 7.96467305e-01 1.26814928e-01] [7.61559916e-01 7.96467305e-01 3.73185072e-01] [7.38440084e-01 2.96467305e-01 1.26814928e-01] [2.61559916e-01 2.96467305e-01 3.73185072e-01] [6.78666344e-01 1.07575633e-01 5.59786252e-01] [3.21333656e-01 1.07575633e-01 9.40213748e-01] [1.78666344e-01 6.07575633e-01 5.59786252e-01] [8.21333656e-01 6.07575633e-01 9.40213748e-01] [3.21333656e-01 8.92424367e-01 4.40213748e-01] [6.78666344e-01 8.92424367e-01 5.97862518e-02] [8.21333656e-01 3.92424367e-01 4.40213748e-01] [1.78666344e-01 3.92424367e-01 5.97862518e-02] [5.67733752e-01 8.91766403e-02 4.09062885e-01] [4.32266248e-01 8.91766403e-02 9.09371150e-02] [6.77337520e-02 5.89176640e-01 4.09062885e-01] [9.32266248e-01 5.89176640e-01 9.09371150e-02] [4.32266248e-01 9.10823360e-01 5.90937115e-01] [5.67733752e-01 9.10823360e-01 9.09062885e-01] [9.32266248e-01 4.10823360e-01 5.90937115e-01] [6.77337520e-02 4.10823360e-01 9.09062885e-01] [2.30582766e-01 7.94928499e-01 6.30688975e-01] [7.69417234e-01 7.94928499e-01 8.69311025e-01] [7.30582766e-01 2.94928499e-01 6.30688975e-01] [2.69417234e-01 2.94928499e-01 8.69311025e-01] [7.69417234e-01 2.05071501e-01 3.69311025e-01] [2.30582766e-01 2.05071501e-01 1.30688975e-01] [2.69417234e-01 7.05071501e-01 3.69311025e-01] [7.30582766e-01 7.05071501e-01 1.30688975e-01] [5.54789376e-01 7.15147797e-01 9.25301235e-01] [4.45210624e-01 7.15147797e-01 5.74698765e-01] [5.47893764e-02 2.15147797e-01 9.25301235e-01] [9.45210624e-01 2.15147797e-01 5.74698765e-01] [4.45210624e-01 2.84852203e-01 7.46987649e-02] [5.54789376e-01 2.84852203e-01 4.25301235e-01] [9.45210624e-01 7.84852203e-01 7.46987649e-02] [5.47893764e-02 7.84852203e-01 4.25301235e-01] [4.51349227e-01 6.48801669e-01 3.21574158e-01] [5.48650773e-01 6.48801669e-01 1.78425842e-01] [9.51349227e-01 1.48801669e-01 3.21574158e-01] [4.86507733e-02 1.48801669e-01 1.78425842e-01] [5.48650773e-01 3.51198331e-01 6.78425842e-01] [4.51349227e-01 3.51198331e-01 8.21574158e-01] [4.86507733e-02 8.51198331e-01 6.78425842e-01] [9.51349227e-01 8.51198331e-01 8.21574158e-01] [5.43875589e-01 7.87674347e-01 6.59035404e-01] [4.56124411e-01 7.87674347e-01 8.40964596e-01] [4.38755892e-02 2.87674347e-01 6.59035404e-01] [9.56124411e-01 2.87674347e-01 8.40964596e-01] [4.56124411e-01 2.12325653e-01 3.40964596e-01] [5.43875589e-01 2.12325653e-01 1.59035404e-01] [9.56124411e-01 7.12325653e-01 3.40964596e-01] [4.38755892e-02 7.12325653e-01 1.59035404e-01] [5.64592426e-01 6.49520536e-01 4.60683157e-01] [4.35407574e-01 6.49520536e-01 3.93168430e-02] [6.45924256e-02 1.49520536e-01 4.60683157e-01] [9.35407574e-01 1.49520536e-01 3.93168430e-02] [4.35407574e-01 3.50479464e-01 5.39316843e-01] [5.64592426e-01 3.50479464e-01 9.60683157e-01] [9.35407574e-01 8.50479464e-01 5.39316843e-01] [6.45924256e-02 8.50479464e-01 9.60683157e-01] [3.91511602e-01 9.52021773e-01 8.82738264e-01] [6.08488398e-01 9.52021773e-01 6.17261736e-01] [8.91511602e-01 4.52021773e-01 8.82738264e-01] [1.08488398e-01 4.52021773e-01 6.17261736e-01] [6.08488398e-01 4.79782272e-02 1.17261736e-01] [3.91511602e-01 4.79782272e-02 3.82738264e-01] [1.08488398e-01 5.47978227e-01 1.17261736e-01] [8.91511602e-01 5.47978227e-01 3.82738264e-01] [6.50514870e-01 7.84153479e-01 5.15741040e-01] [3.49485130e-01 7.84153479e-01 9.84258960e-01] [1.50514870e-01 2.84153479e-01 5.15741040e-01] [8.49485130e-01 2.84153479e-01 9.84258960e-01] [3.49485130e-01 2.15846521e-01 4.84258960e-01] [6.50514870e-01 2.15846521e-01 1.57410401e-02] [8.49485130e-01 7.15846521e-01 4.84258960e-01] [1.50514870e-01 7.15846521e-01 1.57410401e-02] [7.29381067e-01 9.30654597e-01 6.57116387e-01] [2.70618933e-01 9.30654597e-01 8.42883613e-01] [2.29381067e-01 4.30654597e-01 6.57116387e-01] [7.70618933e-01 4.30654597e-01 8.42883613e-01] [2.70618933e-01 6.93454034e-02 3.42883613e-01] [7.29381067e-01 6.93454034e-02 1.57116387e-01] [7.70618933e-01 5.69345403e-01 3.42883613e-01] [2.29381067e-01 5.69345403e-01 1.57116387e-01] [6.54801153e-01 9.65385501e-01 3.29932800e-01] [3.45198847e-01 9.65385501e-01 1.70067200e-01] [1.54801153e-01 4.65385501e-01 3.29932800e-01] [8.45198847e-01 4.65385501e-01 1.70067200e-01] [3.45198847e-01 3.46144985e-02 6.70067200e-01] [6.54801153e-01 3.46144985e-02 8.29932800e-01] [8.45198847e-01 5.34614499e-01 6.70067200e-01] [1.54801153e-01 5.34614499e-01 8.29932800e-01]] cellpar = Cell([[21.758304978746168, 1.7027388009235708e-18, -0.6211515590108164], [-2.434284702579294e-18, 12.815217179535214, -2.3168023962430647e-17], [0.6893114583503259, -9.897117343390163e-18, 9.411717790198574]]) forces = [[-1.56066161e-23 8.21601906e-05 -1.48533514e-22] [-1.56065479e-23 8.21601906e-05 -1.48533521e-22] [ 1.56065491e-23 -8.21601906e-05 1.48533538e-22] [ 1.56065486e-23 -8.21601906e-05 1.48533531e-22] [ 2.75140822e-04 1.30418121e-05 -3.67927058e-05] [-2.75140822e-04 1.30418121e-05 3.67927058e-05] [ 2.75140822e-04 1.30418121e-05 -3.67927058e-05] [-2.75140822e-04 1.30418121e-05 3.67927058e-05] [-2.75140822e-04 -1.30418121e-05 3.67927058e-05] [ 2.75140822e-04 -1.30418121e-05 -3.67927058e-05] [-2.75140822e-04 -1.30418121e-05 3.67927058e-05] [ 2.75140822e-04 -1.30418121e-05 -3.67927058e-05] [ 3.65748269e-04 2.82999875e-04 -1.37576071e-04] [-3.65748269e-04 2.82999875e-04 1.37576071e-04] [ 3.65748269e-04 2.82999875e-04 -1.37576071e-04] [-3.65748269e-04 2.82999875e-04 1.37576071e-04] [-3.65748269e-04 -2.82999875e-04 1.37576071e-04] [ 3.65748269e-04 -2.82999875e-04 -1.37576071e-04] [-3.65748269e-04 -2.82999875e-04 1.37576071e-04] [ 3.65748269e-04 -2.82999875e-04 -1.37576071e-04] [ 3.82219731e-05 1.59946033e-05 -1.35410033e-04] [-3.82219731e-05 1.59946033e-05 1.35410033e-04] [ 3.82219731e-05 1.59946033e-05 -1.35410033e-04] [-3.82219731e-05 1.59946033e-05 1.35410033e-04] [-3.82219731e-05 -1.59946033e-05 1.35410033e-04] [ 3.82219731e-05 -1.59946033e-05 -1.35410033e-04] [-3.82219731e-05 -1.59946033e-05 1.35410033e-04] [ 3.82219731e-05 -1.59946033e-05 -1.35410033e-04] [-1.70537912e-04 -3.12501629e-05 -3.99641979e-05] [ 1.70537912e-04 -3.12501629e-05 3.99641979e-05] [-1.70537912e-04 -3.12501629e-05 -3.99641979e-05] [ 1.70537912e-04 -3.12501629e-05 3.99641979e-05] [ 1.70537912e-04 3.12501629e-05 3.99641979e-05] [-1.70537912e-04 3.12501629e-05 -3.99641979e-05] [ 1.70537912e-04 3.12501629e-05 3.99641979e-05] [-1.70537912e-04 3.12501629e-05 -3.99641979e-05] [-4.33913176e-05 8.26955521e-05 -1.43062296e-04] [ 4.33913176e-05 8.26955521e-05 1.43062296e-04] [-4.33913176e-05 8.26955521e-05 -1.43062296e-04] [ 4.33913176e-05 8.26955521e-05 1.43062296e-04] [ 4.33913176e-05 -8.26955521e-05 1.43062296e-04] [-4.33913176e-05 -8.26955521e-05 -1.43062296e-04] [ 4.33913176e-05 -8.26955521e-05 1.43062296e-04] [-4.33913176e-05 -8.26955521e-05 -1.43062296e-04] [-2.01469826e-05 3.07459108e-04 -7.80894527e-05] [ 2.01469826e-05 3.07459108e-04 7.80894527e-05] [-2.01469826e-05 3.07459108e-04 -7.80894527e-05] [ 2.01469826e-05 3.07459108e-04 7.80894527e-05] [ 2.01469826e-05 -3.07459108e-04 7.80894527e-05] [-2.01469826e-05 -3.07459108e-04 -7.80894527e-05] [ 2.01469826e-05 -3.07459108e-04 7.80894527e-05] [-2.01469826e-05 -3.07459108e-04 -7.80894527e-05] [ 2.33035942e-04 2.47615921e-05 -3.55867825e-05] [-2.33035942e-04 2.47615921e-05 3.55867825e-05] [ 2.33035942e-04 2.47615921e-05 -3.55867825e-05] [-2.33035942e-04 2.47615921e-05 3.55867825e-05] [-2.33035942e-04 -2.47615921e-05 3.55867825e-05] [ 2.33035942e-04 -2.47615921e-05 -3.55867825e-05] [-2.33035942e-04 -2.47615921e-05 3.55867825e-05] [ 2.33035942e-04 -2.47615921e-05 -3.55867825e-05] [-2.18841697e-04 -2.73561690e-04 6.42715241e-04] [ 2.18841697e-04 -2.73561690e-04 -6.42715241e-04] [-2.18841697e-04 -2.73561690e-04 6.42715241e-04] [ 2.18841697e-04 -2.73561690e-04 -6.42715241e-04] [ 2.18841697e-04 2.73561690e-04 -6.42715241e-04] [-2.18841697e-04 2.73561690e-04 6.42715241e-04] [ 2.18841697e-04 2.73561690e-04 -6.42715241e-04] [-2.18841697e-04 2.73561690e-04 6.42715241e-04] [ 3.35765282e-04 -4.06812087e-04 1.37894751e-04] [-3.35765282e-04 -4.06812087e-04 -1.37894751e-04] [ 3.35765282e-04 -4.06812087e-04 1.37894751e-04] [-3.35765282e-04 -4.06812087e-04 -1.37894751e-04] [-3.35765282e-04 4.06812087e-04 -1.37894751e-04] [ 3.35765282e-04 4.06812087e-04 1.37894751e-04] [-3.35765282e-04 4.06812087e-04 -1.37894751e-04] [ 3.35765282e-04 4.06812087e-04 1.37894751e-04] [-1.83383050e-04 -3.15282558e-04 1.38650353e-04] [ 1.83383050e-04 -3.15282558e-04 -1.38650353e-04] [-1.83383050e-04 -3.15282558e-04 1.38650353e-04] [ 1.83383050e-04 -3.15282558e-04 -1.38650353e-04] [ 1.83383050e-04 3.15282558e-04 -1.38650353e-04] [-1.83383050e-04 3.15282558e-04 1.38650353e-04] [ 1.83383050e-04 3.15282558e-04 -1.38650353e-04] [-1.83383050e-04 3.15282558e-04 1.38650353e-04] [-3.27218163e-05 -2.06154087e-04 1.09221263e-04] [ 3.27218163e-05 -2.06154087e-04 -1.09221263e-04] [-3.27218163e-05 -2.06154087e-04 1.09221263e-04] [ 3.27218163e-05 -2.06154087e-04 -1.09221263e-04] [ 3.27218163e-05 2.06154087e-04 -1.09221263e-04] [-3.27218163e-05 2.06154087e-04 1.09221263e-04] [ 3.27218163e-05 2.06154087e-04 -1.09221263e-04] [-3.27218163e-05 2.06154087e-04 1.09221263e-04] [ 3.40536850e-04 1.49426879e-04 2.80345026e-04] [-3.40536850e-04 1.49426879e-04 -2.80345026e-04] [ 3.40536850e-04 1.49426879e-04 2.80345026e-04] [-3.40536850e-04 1.49426879e-04 -2.80345026e-04] [-3.40536850e-04 -1.49426879e-04 -2.80345026e-04] [ 3.40536850e-04 -1.49426879e-04 2.80345026e-04] [-3.40536850e-04 -1.49426879e-04 -2.80345026e-04] [ 3.40536850e-04 -1.49426879e-04 2.80345026e-04] [-3.58852614e-04 -5.57205990e-05 -1.87168792e-04] [ 3.58852614e-04 -5.57205990e-05 1.87168792e-04] [-3.58852614e-04 -5.57205990e-05 -1.87168792e-04] [ 3.58852614e-04 -5.57205990e-05 1.87168792e-04] [ 3.58852614e-04 5.57205990e-05 1.87168792e-04] [-3.58852614e-04 5.57205990e-05 -1.87168792e-04] [ 3.58852614e-04 5.57205990e-05 1.87168792e-04] [-3.58852614e-04 5.57205990e-05 -1.87168792e-04] [-3.68077081e-04 -2.88665414e-05 -2.58719335e-04] [ 3.68077081e-04 -2.88665414e-05 2.58719335e-04] [-3.68077081e-04 -2.88665414e-05 -2.58719335e-04] [ 3.68077081e-04 -2.88665414e-05 2.58719335e-04] [ 3.68077081e-04 2.88665414e-05 2.58719335e-04] [-3.68077081e-04 2.88665414e-05 -2.58719335e-04] [ 3.68077081e-04 2.88665414e-05 2.58719335e-04] [-3.68077081e-04 2.88665414e-05 -2.58719335e-04] [ 7.86429664e-05 6.08081467e-04 6.51314523e-05] [-7.86429664e-05 6.08081467e-04 -6.51314523e-05] [ 7.86429664e-05 6.08081467e-04 6.51314523e-05] [-7.86429664e-05 6.08081467e-04 -6.51314523e-05] [-7.86429664e-05 -6.08081467e-04 -6.51314523e-05] [ 7.86429664e-05 -6.08081467e-04 6.51314523e-05] [-7.86429664e-05 -6.08081467e-04 -6.51314523e-05] [ 7.86429664e-05 -6.08081467e-04 6.51314523e-05] [-4.18608869e-04 -1.42753038e-04 -1.77336962e-04] [ 4.18608869e-04 -1.42753038e-04 1.77336962e-04] [-4.18608869e-04 -1.42753038e-04 -1.77336962e-04] [ 4.18608869e-04 -1.42753038e-04 1.77336962e-04] [ 4.18608869e-04 1.42753038e-04 1.77336962e-04] [-4.18608869e-04 1.42753038e-04 -1.77336962e-04] [ 4.18608869e-04 1.42753038e-04 1.77336962e-04] [-4.18608869e-04 1.42753038e-04 -1.77336962e-04] [ 2.75166332e-04 -5.92735898e-05 1.11377588e-05] [-2.75166332e-04 -5.92735898e-05 -1.11377588e-05] [ 2.75166332e-04 -5.92735898e-05 1.11377588e-05] [-2.75166332e-04 -5.92735898e-05 -1.11377588e-05] [-2.75166332e-04 5.92735898e-05 -1.11377588e-05] [ 2.75166332e-04 5.92735898e-05 1.11377588e-05] [-2.75166332e-04 5.92735898e-05 -1.11377588e-05] [ 2.75166332e-04 5.92735898e-05 1.11377588e-05] [-1.44354541e-04 -3.50964610e-04 -1.86688203e-04] [ 1.44354541e-04 -3.50964610e-04 1.86688203e-04] [-1.44354541e-04 -3.50964610e-04 -1.86688203e-04] [ 1.44354541e-04 -3.50964610e-04 1.86688203e-04] [ 1.44354541e-04 3.50964610e-04 1.86688203e-04] [-1.44354541e-04 3.50964610e-04 -1.86688203e-04] [ 1.44354541e-04 3.50964610e-04 1.86688203e-04] [-1.44354541e-04 3.50964610e-04 -1.86688203e-04] [ 3.94353644e-04 -5.41817385e-04 -2.06752076e-04] [-3.94353644e-04 -5.41817385e-04 2.06752076e-04] [ 3.94353644e-04 -5.41817385e-04 -2.06752076e-04] [-3.94353644e-04 -5.41817385e-04 2.06752076e-04] [-3.94353644e-04 5.41817385e-04 2.06752076e-04] [ 3.94353644e-04 5.41817385e-04 -2.06752076e-04] [-3.94353644e-04 5.41817385e-04 2.06752076e-04] [ 3.94353644e-04 5.41817385e-04 -2.06752076e-04] [-3.54542059e-04 -1.82933371e-05 -1.01930353e-04] [ 3.54542059e-04 -1.82933371e-05 1.01930353e-04] [-3.54542059e-04 -1.82933371e-05 -1.01930353e-04] [ 3.54542059e-04 -1.82933371e-05 1.01930353e-04] [ 3.54542059e-04 1.82933371e-05 1.01930353e-04] [-3.54542059e-04 1.82933371e-05 -1.01930353e-04] [ 3.54542059e-04 1.82933371e-05 1.01930353e-04] [-3.54542059e-04 1.82933371e-05 -1.01930353e-04]] stress = [-5.07547159e-05 9.14621908e-06 -2.58456043e-05 -1.53131900e-24 -8.73800749e-06 -1.02067498e-23] energy per atom = -6.13635334478259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0