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 17:18:57 -745.851751 1.8594 BFGS: 1 17:18:57 -746.635821 1.5811 BFGS: 2 17:18:57 -747.856089 1.0770 BFGS: 3 17:18:57 -748.855199 0.9741 BFGS: 4 17:18:58 -749.706959 1.0065 BFGS: 5 17:18:58 -750.450502 0.9257 BFGS: 6 17:18:58 -751.115559 0.8720 BFGS: 7 17:18:58 -751.749363 0.7830 BFGS: 8 17:18:58 -752.418937 0.7333 BFGS: 9 17:18:58 -753.047680 0.7111 BFGS: 10 17:18:58 -753.614169 0.8515 BFGS: 11 17:18:58 -754.120167 0.9036 BFGS: 12 17:18:58 -754.590420 0.9145 BFGS: 13 17:18:59 -755.058350 0.9899 BFGS: 14 17:18:59 -755.584594 0.9915 BFGS: 15 17:18:59 -756.221932 0.8911 BFGS: 16 17:18:59 -756.923393 0.7701 BFGS: 17 17:18:59 -757.516747 0.6609 BFGS: 18 17:18:59 -757.932997 0.6271 BFGS: 19 17:18:59 -758.225884 0.6044 BFGS: 20 17:19:00 -758.466552 0.5944 BFGS: 21 17:19:00 -758.666237 0.6085 BFGS: 22 17:19:00 -758.847382 0.6258 BFGS: 23 17:19:00 -759.016486 0.6437 BFGS: 24 17:19:01 -759.175800 0.6613 BFGS: 25 17:19:01 -759.327245 0.6781 BFGS: 26 17:19:01 -759.472669 0.6941 BFGS: 27 17:19:01 -759.613692 0.7093 BFGS: 28 17:19:01 -759.751658 0.7238 BFGS: 29 17:19:01 -759.887652 0.7374 BFGS: 30 17:19:02 -760.022506 0.7503 BFGS: 31 17:19:02 -760.156817 0.7623 BFGS: 32 17:19:02 -760.290966 0.7734 BFGS: 33 17:19:02 -760.425145 0.7834 BFGS: 34 17:19:02 -760.559385 0.7923 BFGS: 35 17:19:02 -760.693589 0.8001 BFGS: 36 17:19:02 -760.827559 0.8066 BFGS: 37 17:19:02 -760.961021 0.8120 BFGS: 38 17:19:02 -761.093651 0.8163 BFGS: 39 17:19:02 -761.225097 0.8195 BFGS: 40 17:19:02 -761.354998 0.8218 BFGS: 41 17:19:02 -761.483005 0.8231 BFGS: 42 17:19:02 -761.607816 0.8236 BFGS: 43 17:19:03 -761.728331 0.8233 BFGS: 44 17:19:03 -761.844513 0.8224 BFGS: 45 17:19:03 -761.956396 0.8208 BFGS: 46 17:19:03 -762.064082 0.8187 BFGS: 47 17:19:03 -762.167740 0.8160 BFGS: 48 17:19:03 -762.267590 0.8129 BFGS: 49 17:19:03 -762.363893 0.8093 BFGS: 50 17:19:03 -762.456932 0.8053 BFGS: 51 17:19:03 -762.546995 0.8009 BFGS: 52 17:19:03 -762.634360 0.7962 BFGS: 53 17:19:03 -762.719284 0.7912 BFGS: 54 17:19:03 -762.801991 0.7859 BFGS: 55 17:19:03 -762.882666 0.7805 BFGS: 56 17:19:04 -762.961452 0.7748 BFGS: 57 17:19:04 -763.038457 0.7690 BFGS: 58 17:19:04 -763.113752 0.7631 BFGS: 59 17:19:04 -763.187385 0.7571 BFGS: 60 17:19:04 -763.259382 0.7510 BFGS: 61 17:19:04 -763.329763 0.7449 BFGS: 62 17:19:04 -763.398544 0.7388 BFGS: 63 17:19:05 -763.465747 0.7328 BFGS: 64 17:19:05 -763.531406 0.7268 BFGS: 65 17:19:05 -763.595572 0.7210 BFGS: 66 17:19:05 -763.658318 0.7152 BFGS: 67 17:19:05 -763.719740 0.7097 BFGS: 68 17:19:05 -763.779959 0.7044 BFGS: 69 17:19:05 -763.839127 0.6993 BFGS: 70 17:19:05 -763.897417 0.6945 BFGS: 71 17:19:05 -763.955030 0.6901 BFGS: 72 17:19:05 -764.012185 0.6861 BFGS: 73 17:19:05 -764.069114 0.6825 BFGS: 74 17:19:05 -764.126049 0.6793 BFGS: 75 17:19:06 -764.183199 0.6766 BFGS: 76 17:19:06 -764.240714 0.6744 BFGS: 77 17:19:06 -764.298604 0.6725 BFGS: 78 17:19:06 -764.354886 0.6702 BFGS: 79 17:19:06 -764.406752 0.6665 BFGS: 80 17:19:06 -764.468827 0.6638 BFGS: 81 17:19:06 -764.529792 0.6602 BFGS: 82 17:19:06 -764.611369 0.6582 BFGS: 83 17:19:06 -764.692863 0.6554 BFGS: 84 17:19:06 -764.816888 0.6560 BFGS: 85 17:19:07 -764.951815 0.6567 BFGS: 86 17:19:07 -765.209424 0.6693 BFGS: 87 17:19:07 -765.451037 0.6799 BFGS: 88 17:19:07 -765.796884 0.7018 BFGS: 89 17:19:07 -766.020795 0.7144 BFGS: 90 17:19:07 -766.182201 0.7216 BFGS: 91 17:19:07 -766.319656 0.7264 BFGS: 92 17:19:07 -766.449199 0.7305 BFGS: 93 17:19:07 -766.576398 0.7341 BFGS: 94 17:19:07 -766.703349 0.7377 BFGS: 95 17:19:08 -766.830788 0.7411 BFGS: 96 17:19:08 -766.958835 0.7444 BFGS: 97 17:19:08 -767.087316 0.7477 BFGS: 98 17:19:08 -767.215927 0.7507 BFGS: 99 17:19:08 -767.344329 0.7537 BFGS: 100 17:19:08 -767.472199 0.7564 BFGS: 101 17:19:08 -767.599262 0.7588 BFGS: 102 17:19:08 -767.725301 0.7610 BFGS: 103 17:19:08 -767.850148 0.7629 BFGS: 104 17:19:08 -767.973682 0.7644 BFGS: 105 17:19:08 -768.095815 0.7657 BFGS: 106 17:19:08 -768.216486 0.7665 BFGS: 107 17:19:09 -768.335645 0.7671 BFGS: 108 17:19:09 -768.453257 0.7673 BFGS: 109 17:19:09 -768.569290 0.7671 BFGS: 110 17:19:09 -768.683714 0.7667 BFGS: 111 17:19:09 -768.796505 0.7659 BFGS: 112 17:19:09 -768.907636 0.7648 BFGS: 113 17:19:09 -769.017084 0.7635 BFGS: 114 17:19:09 -769.124825 0.7618 BFGS: 115 17:19:09 -769.230837 0.7599 BFGS: 116 17:19:09 -769.335100 0.7578 BFGS: 117 17:19:09 -769.437595 0.7555 BFGS: 118 17:19:09 -769.538305 0.7529 BFGS: 119 17:19:10 -769.637216 0.7502 BFGS: 120 17:19:10 -769.734319 0.7473 BFGS: 121 17:19:10 -769.829610 0.7443 BFGS: 122 17:19:10 -769.923098 0.7412 BFGS: 123 17:19:10 -770.014806 0.7379 BFGS: 124 17:19:10 -770.104786 0.7346 BFGS: 125 17:19:10 -770.193124 0.7313 BFGS: 126 17:19:10 -770.279954 0.7280 BFGS: 127 17:19:10 -770.365462 0.7248 BFGS: 128 17:19:10 -770.449881 0.7216 BFGS: 129 17:19:10 -770.533471 0.7186 BFGS: 130 17:19:10 -770.616485 0.7158 BFGS: 131 17:19:11 -770.699143 0.7132 BFGS: 132 17:19:11 -770.781629 0.7109 BFGS: 133 17:19:11 -770.864122 0.7089 BFGS: 134 17:19:11 -770.946870 0.7072 BFGS: 135 17:19:11 -771.030303 0.7059 BFGS: 136 17:19:11 -771.115200 0.7052 BFGS: 137 17:19:11 -771.202808 0.7052 BFGS: 138 17:19:11 -771.294811 0.7059 BFGS: 139 17:19:11 -771.396012 0.7076 BFGS: 140 17:19:11 -771.553552 0.7137 BFGS: 141 17:19:12 -771.662890 0.7167 BFGS: 142 17:19:12 -771.776348 0.7207 BFGS: 143 17:19:12 -771.896296 0.7257 BFGS: 144 17:19:12 -772.021858 0.7315 BFGS: 145 17:19:12 -772.152186 0.7381 BFGS: 146 17:19:12 -772.285927 0.7451 BFGS: 147 17:19:12 -772.421427 0.7523 BFGS: 148 17:19:12 -772.556861 0.7595 BFGS: 149 17:19:12 -772.690420 0.7663 BFGS: 150 17:19:12 -772.820494 0.7725 BFGS: 151 17:19:12 -772.946983 0.7781 BFGS: 152 17:19:12 -773.069579 0.8157 BFGS: 153 17:19:13 -773.188359 0.8567 BFGS: 154 17:19:13 -773.303481 0.8963 BFGS: 155 17:19:13 -773.415231 0.9347 BFGS: 156 17:19:13 -773.523910 0.9719 BFGS: 157 17:19:13 -773.629825 1.0077 BFGS: 158 17:19:13 -773.733269 1.0423 BFGS: 159 17:19:13 -773.834518 1.0756 BFGS: 160 17:19:13 -773.933825 1.1075 BFGS: 161 17:19:13 -774.031416 1.1381 BFGS: 162 17:19:13 -774.127496 1.1673 BFGS: 163 17:19:13 -774.222248 1.1951 BFGS: 164 17:19:13 -774.315831 1.2215 BFGS: 165 17:19:13 -774.408388 1.2464 BFGS: 166 17:19:13 -774.500045 1.2700 BFGS: 167 17:19:13 -774.590917 1.2921 BFGS: 168 17:19:14 -774.681112 1.3128 BFGS: 169 17:19:14 -774.770742 1.3322 BFGS: 170 17:19:14 -774.859939 1.3500 BFGS: 171 17:19:14 -774.948946 1.3665 BFGS: 172 17:19:14 -775.040313 1.3820 BFGS: 173 17:19:14 -775.135669 1.3965 BFGS: 174 17:19:14 -775.237811 1.4101 BFGS: 175 17:19:14 -775.350244 1.4230 BFGS: 176 17:19:14 -775.477739 1.4355 BFGS: 177 17:19:14 -775.626563 1.4478 BFGS: 178 17:19:14 -775.804790 1.4605 BFGS: 179 17:19:14 -776.022145 1.4747 BFGS: 180 17:19:15 -776.289844 1.4910 BFGS: 181 17:19:15 -776.622516 1.5099 BFGS: 182 17:19:15 -777.042362 1.5310 BFGS: 183 17:19:15 -777.581637 1.5536 BFGS: 184 17:19:15 -778.279813 1.5766 BFGS: 185 17:19:15 -779.171929 1.5974 BFGS: 186 17:19:15 -780.270534 1.6121 BFGS: 187 17:19:15 -781.577293 1.6144 BFGS: 188 17:19:15 -783.148060 1.5946 BFGS: 189 17:19:15 -785.068486 1.5503 BFGS: 190 17:19:15 -787.351281 1.4932 BFGS: 191 17:19:15 -789.866287 1.4337 BFGS: 192 17:19:16 -792.223698 1.3824 BFGS: 193 17:19:16 -794.421083 1.3281 BFGS: 194 17:19:16 -796.305709 1.2864 BFGS: 195 17:19:16 -797.907020 1.2896 BFGS: 196 17:19:16 -799.254185 1.2864 BFGS: 197 17:19:16 -800.383351 1.2792 BFGS: 198 17:19:16 -801.343432 1.2683 BFGS: 199 17:19:16 -802.164514 1.2559 BFGS: 200 17:19:16 -802.885017 1.2415 BFGS: 201 17:19:16 -803.521594 1.2270 BFGS: 202 17:19:16 -804.101441 1.2786 BFGS: 203 17:19:16 -804.629874 1.3445 BFGS: 204 17:19:16 -805.128367 1.4034 BFGS: 205 17:19:16 -805.592926 1.4556 BFGS: 206 17:19:17 -806.045000 1.5025 BFGS: 207 17:19:17 -806.470453 1.5442 BFGS: 208 17:19:17 -806.897239 1.5816 BFGS: 209 17:19:17 -807.296409 1.6150 BFGS: 210 17:19:17 -807.711654 1.6448 BFGS: 211 17:19:17 -808.090929 1.6716 BFGS: 212 17:19:18 -808.501713 1.6950 BFGS: 213 17:19:18 -808.869242 1.7164 BFGS: 214 17:19:19 -809.270921 1.7343 BFGS: 215 17:19:19 -809.638469 1.7506 BFGS: 216 17:19:20 -810.028006 1.7637 BFGS: 217 17:19:20 -810.399115 1.7751 BFGS: 218 17:19:20 -810.781359 1.7837 BFGS: 219 17:19:21 -811.154981 1.7904 BFGS: 220 17:19:21 -811.534018 1.7945 BFGS: 221 17:19:21 -811.909045 1.7966 BFGS: 222 17:19:21 -812.286430 1.7963 BFGS: 223 17:19:21 -812.661284 1.7938 BFGS: 224 17:19:21 -813.036060 1.7889 BFGS: 225 17:19:22 -813.407682 1.7817 BFGS: 226 17:19:22 -813.776535 1.7720 BFGS: 227 17:19:22 -814.140341 1.7599 BFGS: 228 17:19:22 -814.498533 1.7452 BFGS: 229 17:19:23 -814.849384 1.7283 BFGS: 230 17:19:23 -815.192158 1.7092 BFGS: 231 17:19:23 -815.525912 1.6883 BFGS: 232 17:19:23 -815.850542 1.6657 BFGS: 233 17:19:23 -816.166236 1.6420 BFGS: 234 17:19:24 -816.473786 1.6175 BFGS: 235 17:19:24 -816.774210 1.5927 BFGS: 236 17:19:24 -817.068755 1.5680 BFGS: 237 17:19:25 -817.358687 1.5438 BFGS: 238 17:19:25 -817.645267 1.5203 BFGS: 239 17:19:25 -817.929670 1.4976 BFGS: 240 17:19:25 -818.212969 1.4756 BFGS: 241 17:19:25 -818.496223 1.4535 BFGS: 242 17:19:25 -818.779066 1.4309 BFGS: 243 17:19:25 -819.062522 1.4079 BFGS: 244 17:19:25 -819.343696 1.3845 BFGS: 245 17:19:25 -819.623503 1.3604 BFGS: 246 17:19:26 -819.899490 1.3359 BFGS: 247 17:19:26 -820.172436 1.3107 BFGS: 248 17:19:26 -820.440536 1.2850 BFGS: 249 17:19:26 -820.704543 1.2585 BFGS: 250 17:19:26 -820.963225 1.2315 BFGS: 251 17:19:26 -821.217309 1.2039 BFGS: 252 17:19:26 -821.465991 1.1758 BFGS: 253 17:19:27 -821.709935 1.1472 BFGS: 254 17:19:27 -821.948628 1.1316 BFGS: 255 17:19:27 -822.182652 1.1246 BFGS: 256 17:19:27 -822.411686 1.1164 BFGS: 257 17:19:27 -822.636228 1.1071 BFGS: 258 17:19:27 -822.856086 1.0970 BFGS: 259 17:19:28 -823.071680 1.0861 BFGS: 260 17:19:28 -823.282915 1.0746 BFGS: 261 17:19:28 -823.490146 1.0626 BFGS: 262 17:19:28 -823.693350 1.0501 BFGS: 263 17:19:28 -823.892837 1.0373 BFGS: 264 17:19:29 -824.088639 1.0242 BFGS: 265 17:19:29 -824.281035 1.0134 BFGS: 266 17:19:29 -824.470103 1.0069 BFGS: 267 17:19:29 -824.656102 1.0004 BFGS: 268 17:19:29 -824.839150 0.9940 BFGS: 269 17:19:29 -825.019495 0.9876 BFGS: 270 17:19:29 -825.197287 0.9812 BFGS: 271 17:19:29 -825.372769 0.9749 BFGS: 272 17:19:29 -825.546119 0.9686 BFGS: 273 17:19:30 -825.717578 0.9624 BFGS: 274 17:19:30 -825.887341 0.9562 BFGS: 275 17:19:30 -826.055646 0.9500 BFGS: 276 17:19:30 -826.222693 0.9438 BFGS: 277 17:19:30 -826.388704 0.9376 BFGS: 278 17:19:30 -826.553865 0.9315 BFGS: 279 17:19:30 -826.718365 0.9253 BFGS: 280 17:19:30 -826.882353 0.9192 BFGS: 281 17:19:30 -827.045963 0.9131 BFGS: 282 17:19:30 -827.209291 0.9070 BFGS: 283 17:19:31 -827.372407 0.9009 BFGS: 284 17:19:31 -827.535345 0.8949 BFGS: 285 17:19:31 -827.698115 0.8890 BFGS: 286 17:19:31 -827.860701 0.8831 BFGS: 287 17:19:31 -828.023067 0.8774 BFGS: 288 17:19:31 -828.185165 0.8717 BFGS: 289 17:19:31 -828.346940 0.8662 BFGS: 290 17:19:31 -828.508336 0.8608 BFGS: 291 17:19:31 -828.669307 0.8556 BFGS: 292 17:19:31 -828.829818 0.8506 BFGS: 293 17:19:31 -828.989854 0.8457 BFGS: 294 17:19:32 -829.149423 0.8411 BFGS: 295 17:19:32 -829.308552 0.8366 BFGS: 296 17:19:32 -829.467291 0.8323 BFGS: 297 17:19:32 -829.625712 0.8283 BFGS: 298 17:19:32 -829.783899 0.8244 BFGS: 299 17:19:32 -829.941950 0.8207 BFGS: 300 17:19:32 -830.099969 0.8173 BFGS: 301 17:19:32 -830.258058 0.8140 BFGS: 302 17:19:32 -830.416316 0.8133 BFGS: 303 17:19:32 -830.574823 0.8147 BFGS: 304 17:19:32 -830.733639 0.8162 BFGS: 305 17:19:32 -830.892785 0.8177 BFGS: 306 17:19:32 -831.052231 0.8191 BFGS: 307 17:19:32 -831.211872 0.8207 BFGS: 308 17:19:33 -831.371470 0.8221 BFGS: 309 17:19:33 -831.531134 0.8238 BFGS: 310 17:19:33 -831.690414 0.8255 BFGS: 311 17:19:33 -831.849469 0.8272 BFGS: 312 17:19:33 -832.007974 0.8287 BFGS: 313 17:19:33 -832.165940 0.8303 BFGS: 314 17:19:33 -832.323194 0.8316 BFGS: 315 17:19:33 -832.479679 0.8329 BFGS: 316 17:19:33 -832.635323 0.8339 BFGS: 317 17:19:33 -832.790071 0.8348 BFGS: 318 17:19:33 -832.943925 0.8355 BFGS: 319 17:19:33 -833.096871 0.8361 BFGS: 320 17:19:33 -833.248980 0.8365 BFGS: 321 17:19:33 -833.400301 0.8367 BFGS: 322 17:19:34 -833.550967 0.8368 BFGS: 323 17:19:34 -833.701094 0.8368 BFGS: 324 17:19:34 -833.850863 0.8368 BFGS: 325 17:19:34 -834.000438 0.8367 BFGS: 326 17:19:34 -834.149995 0.8365 BFGS: 327 17:19:34 -834.300010 0.8365 BFGS: 328 17:19:34 -834.450833 0.8497 BFGS: 329 17:19:34 -834.603057 0.8643 BFGS: 330 17:19:34 -834.757372 0.8788 BFGS: 331 17:19:34 -834.914752 0.8934 BFGS: 332 17:19:34 -835.076502 0.9082 BFGS: 333 17:19:34 -835.244428 0.9235 BFGS: 334 17:19:34 -835.421163 0.9395 BFGS: 335 17:19:35 -835.610623 0.9567 BFGS: 336 17:19:35 -835.819053 0.9758 BFGS: 337 17:19:35 -836.056879 0.9977 BFGS: 338 17:19:35 -836.342439 1.0239 BFGS: 339 17:19:35 -836.707889 1.0566 BFGS: 340 17:19:35 -837.200514 1.0977 BFGS: 341 17:19:35 -837.853143 1.1465 BFGS: 342 17:19:35 -838.618266 1.1979 BFGS: 343 17:19:35 -839.360804 1.2441 BFGS: 344 17:19:35 -839.983715 1.2761 BFGS: 345 17:19:35 -840.496108 1.2960 BFGS: 346 17:19:35 -840.936841 1.3562 BFGS: 347 17:19:35 -841.338565 1.4291 BFGS: 348 17:19:36 -841.718618 1.5015 BFGS: 349 17:19:36 -842.088679 1.5733 BFGS: 350 17:19:36 -842.454780 1.6454 BFGS: 351 17:19:36 -842.821787 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-1014.161950 0.1632 BFGS: 9811 17:29:24 -1014.161950 0.1632 BFGS: 9812 17:29:24 -1014.161950 0.1632 BFGS: 9813 17:29:24 -1014.161950 0.1632 BFGS: 9814 17:29:24 -1014.161950 0.1632 BFGS: 9815 17:29:24 -1014.161950 0.1632 BFGS: 9816 17:29:24 -1014.161950 0.1632 BFGS: 9817 17:29:24 -1014.161950 0.1632 BFGS: 9818 17:29:24 -1014.161950 0.1632 BFGS: 9819 17:29:24 -1014.161950 0.1632 BFGS: 9820 17:29:24 -1014.161950 0.1632 BFGS: 9821 17:29:24 -1014.161950 0.1632 BFGS: 9822 17:29:25 -1014.161950 0.1632 BFGS: 9823 17:29:25 -1014.161950 0.1632 BFGS: 9824 17:29:25 -1014.161950 0.1632 BFGS: 9825 17:29:25 -1014.161950 0.1632 BFGS: 9826 17:29:25 -1014.161950 0.1632 BFGS: 9827 17:29:25 -1014.161950 0.1632 BFGS: 9828 17:29:25 -1014.161950 0.1632 BFGS: 9829 17:29:25 -1014.161950 0.1632 BFGS: 9830 17:29:25 -1014.161950 0.1632 BFGS: 9831 17:29:25 -1014.161950 0.1632 BFGS: 9832 17:29:25 -1014.161950 0.1632 BFGS: 9833 17:29:25 -1014.161950 0.1632 BFGS: 9834 17:29:25 -1014.161950 0.1632 BFGS: 9835 17:29:25 -1014.161950 0.1632 BFGS: 9836 17:29:25 -1014.161950 0.1632 BFGS: 9837 17:29:25 -1014.161950 0.1632 BFGS: 9838 17:29:25 -1014.161950 0.1632 BFGS: 9839 17:29:26 -1014.161950 0.1632 BFGS: 9840 17:29:26 -1014.161950 0.1632 BFGS: 9841 17:29:26 -1014.161950 0.1632 BFGS: 9842 17:29:26 -1014.161950 0.1632 BFGS: 9843 17:29:26 -1014.161950 0.1632 BFGS: 9844 17:29:26 -1014.161950 0.1632 BFGS: 9845 17:29:26 -1014.161950 0.1632 BFGS: 9846 17:29:26 -1014.161950 0.1632 BFGS: 9847 17:29:26 -1014.161950 0.1632 BFGS: 9848 17:29:26 -1014.161950 0.1632 BFGS: 9849 17:29:26 -1014.161950 0.1632 BFGS: 9850 17:29:26 -1014.161950 0.1632 BFGS: 9851 17:29:26 -1014.161950 0.1632 BFGS: 9852 17:29:26 -1014.161950 0.1632 BFGS: 9853 17:29:26 -1014.161950 0.1632 BFGS: 9854 17:29:26 -1014.161950 0.1632 BFGS: 9855 17:29:26 -1014.161950 0.1632 BFGS: 9856 17:29:26 -1014.161950 0.1632 BFGS: 9857 17:29:27 -1014.161950 0.1632 BFGS: 9858 17:29:27 -1014.161950 0.1632 BFGS: 9859 17:29:27 -1014.161950 0.1632 BFGS: 9860 17:29:27 -1014.161950 0.1632 BFGS: 9861 17:29:27 -1014.161950 0.1632 BFGS: 9862 17:29:27 -1014.161950 0.1632 BFGS: 9863 17:29:27 -1014.161950 0.1632 BFGS: 9864 17:29:27 -1014.161950 0.1632 BFGS: 9865 17:29:27 -1014.161950 0.1632 BFGS: 9866 17:29:27 -1014.161950 0.1632 BFGS: 9867 17:29:27 -1014.161950 0.1632 BFGS: 9868 17:29:27 -1014.161950 0.1632 BFGS: 9869 17:29:27 -1014.161950 0.1632 BFGS: 9870 17:29:27 -1014.161950 0.1632 BFGS: 9871 17:29:27 -1014.161950 0.1632 BFGS: 9872 17:29:27 -1014.161950 0.1632 BFGS: 9873 17:29:27 -1014.161950 0.1632 BFGS: 9874 17:29:28 -1014.161950 0.1632 BFGS: 9875 17:29:28 -1014.161950 0.1632 BFGS: 9876 17:29:28 -1014.161950 0.1632 BFGS: 9877 17:29:28 -1014.161950 0.1632 BFGS: 9878 17:29:28 -1014.161950 0.1632 BFGS: 9879 17:29:28 -1014.161950 0.1632 BFGS: 9880 17:29:28 -1014.161950 0.1632 BFGS: 9881 17:29:28 -1014.161950 0.1632 BFGS: 9882 17:29:28 -1014.161950 0.1632 BFGS: 9883 17:29:28 -1014.161950 0.1632 BFGS: 9884 17:29:28 -1014.161950 0.1632 BFGS: 9885 17:29:28 -1014.161950 0.1632 BFGS: 9886 17:29:28 -1014.161950 0.1632 BFGS: 9887 17:29:28 -1014.161950 0.1632 BFGS: 9888 17:29:28 -1014.161950 0.1632 BFGS: 9889 17:29:28 -1014.161950 0.1632 BFGS: 9890 17:29:28 -1014.161950 0.1632 BFGS: 9891 17:29:29 -1014.161950 0.1632 BFGS: 9892 17:29:29 -1014.161950 0.1632 BFGS: 9893 17:29:29 -1014.161950 0.1632 BFGS: 9894 17:29:29 -1014.161950 0.1632 BFGS: 9895 17:29:29 -1014.161950 0.1632 BFGS: 9896 17:29:29 -1014.161950 0.1632 BFGS: 9897 17:29:29 -1014.161950 0.1632 BFGS: 9898 17:29:29 -1014.161950 0.1632 BFGS: 9899 17:29:29 -1014.161950 0.1632 BFGS: 9900 17:29:29 -1014.161950 0.1632 BFGS: 9901 17:29:29 -1014.161950 0.1632 BFGS: 9902 17:29:29 -1014.161950 0.1632 BFGS: 9903 17:29:29 -1014.161950 0.1632 BFGS: 9904 17:29:29 -1014.161950 0.1632 BFGS: 9905 17:29:29 -1014.161950 0.1632 BFGS: 9906 17:29:29 -1014.161950 0.1632 BFGS: 9907 17:29:29 -1014.161950 0.1632 BFGS: 9908 17:29:30 -1014.161950 0.1632 BFGS: 9909 17:29:30 -1014.161950 0.1632 BFGS: 9910 17:29:30 -1014.161950 0.1632 BFGS: 9911 17:29:30 -1014.161950 0.1632 BFGS: 9912 17:29:30 -1014.161950 0.1632 BFGS: 9913 17:29:30 -1014.161950 0.1632 BFGS: 9914 17:29:30 -1014.161950 0.1632 BFGS: 9915 17:29:30 -1014.161950 0.1632 BFGS: 9916 17:29:30 -1014.161950 0.1632 BFGS: 9917 17:29:30 -1014.161950 0.1632 BFGS: 9918 17:29:30 -1014.161950 0.1632 BFGS: 9919 17:29:30 -1014.161950 0.1632 BFGS: 9920 17:29:30 -1014.161950 0.1632 BFGS: 9921 17:29:30 -1014.161950 0.1632 BFGS: 9922 17:29:30 -1014.161950 0.1632 BFGS: 9923 17:29:30 -1014.161950 0.1632 BFGS: 9924 17:29:30 -1014.161950 0.1632 BFGS: 9925 17:29:31 -1014.161950 0.1632 BFGS: 9926 17:29:31 -1014.161950 0.1632 BFGS: 9927 17:29:31 -1014.161950 0.1632 BFGS: 9928 17:29:31 -1014.161950 0.1632 BFGS: 9929 17:29:31 -1014.161950 0.1632 BFGS: 9930 17:29:31 -1014.161950 0.1632 BFGS: 9931 17:29:31 -1014.161950 0.1632 BFGS: 9932 17:29:31 -1014.161950 0.1632 BFGS: 9933 17:29:31 -1014.161950 0.1632 BFGS: 9934 17:29:31 -1014.161950 0.1632 BFGS: 9935 17:29:31 -1014.161950 0.1632 BFGS: 9936 17:29:31 -1014.161950 0.1632 BFGS: 9937 17:29:31 -1014.161950 0.1632 BFGS: 9938 17:29:31 -1014.161950 0.1632 BFGS: 9939 17:29:31 -1014.161950 0.1632 BFGS: 9940 17:29:31 -1014.161950 0.1632 BFGS: 9941 17:29:31 -1014.161950 0.1632 BFGS: 9942 17:29:32 -1014.161950 0.1632 BFGS: 9943 17:29:32 -1014.161950 0.1632 BFGS: 9944 17:29:32 -1014.161950 0.1632 BFGS: 9945 17:29:32 -1014.161950 0.1632 BFGS: 9946 17:29:32 -1014.161950 0.1632 BFGS: 9947 17:29:32 -1014.161950 0.1632 BFGS: 9948 17:29:32 -1014.161950 0.1632 BFGS: 9949 17:29:32 -1014.161950 0.1632 BFGS: 9950 17:29:32 -1014.161950 0.1632 BFGS: 9951 17:29:32 -1014.161950 0.1632 BFGS: 9952 17:29:32 -1014.161950 0.1632 BFGS: 9953 17:29:32 -1014.161950 0.1632 BFGS: 9954 17:29:32 -1014.161950 0.1632 BFGS: 9955 17:29:32 -1014.161950 0.1632 BFGS: 9956 17:29:32 -1014.161950 0.1632 BFGS: 9957 17:29:32 -1014.161950 0.1632 BFGS: 9958 17:29:32 -1014.161950 0.1632 BFGS: 9959 17:29:33 -1014.161950 0.1632 BFGS: 9960 17:29:33 -1014.161950 0.1632 BFGS: 9961 17:29:33 -1014.161950 0.1632 BFGS: 9962 17:29:33 -1014.161950 0.1632 BFGS: 9963 17:29:33 -1014.161950 0.1632 BFGS: 9964 17:29:33 -1014.161950 0.1632 BFGS: 9965 17:29:33 -1014.161950 0.1632 BFGS: 9966 17:29:33 -1014.161950 0.1632 BFGS: 9967 17:29:33 -1014.161950 0.1632 BFGS: 9968 17:29:33 -1014.161950 0.1632 BFGS: 9969 17:29:33 -1014.161950 0.1632 BFGS: 9970 17:29:33 -1014.161950 0.1632 BFGS: 9971 17:29:33 -1014.161950 0.1632 BFGS: 9972 17:29:33 -1014.161950 0.1632 BFGS: 9973 17:29:33 -1014.161950 0.1632 BFGS: 9974 17:29:33 -1014.161950 0.1632 BFGS: 9975 17:29:33 -1014.161950 0.1632 BFGS: 9976 17:29:34 -1014.161950 0.1632 BFGS: 9977 17:29:34 -1014.161950 0.1632 BFGS: 9978 17:29:34 -1014.161950 0.1632 BFGS: 9979 17:29:34 -1014.161950 0.1632 BFGS: 9980 17:29:34 -1014.161950 0.1632 BFGS: 9981 17:29:34 -1014.161950 0.1632 BFGS: 9982 17:29:34 -1014.161950 0.1632 BFGS: 9983 17:29:34 -1014.161950 0.1632 BFGS: 9984 17:29:34 -1014.161950 0.1632 BFGS: 9985 17:29:34 -1014.161950 0.1632 BFGS: 9986 17:29:34 -1014.161950 0.1632 BFGS: 9987 17:29:34 -1014.161950 0.1632 BFGS: 9988 17:29:34 -1014.161950 0.1632 BFGS: 9989 17:29:34 -1014.161950 0.1632 BFGS: 9990 17:29:34 -1014.161950 0.1632 BFGS: 9991 17:29:34 -1014.161950 0.1632 BFGS: 9992 17:29:34 -1014.161950 0.1632 BFGS: 9993 17:29:35 -1014.161950 0.1632 BFGS: 9994 17:29:35 -1014.161950 0.1632 BFGS: 9995 17:29:35 -1014.161950 0.1632 BFGS: 9996 17:29:35 -1014.161950 0.1632 BFGS: 9997 17:29:35 -1014.161950 0.1632 BFGS: 9998 17:29:35 -1014.161950 0.1632 BFGS: 9999 17:29:35 -1014.161950 0.1632 BFGS: 10000 17:29:35 -1014.161950 0.1632 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