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_BH_BiswasHamann_1987_Si__MO_019616213550_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 16:19:23 -733.818187 1.052253 BFGS: 1 16:19:24 -734.389961 0.687569 BFGS: 2 16:19:25 -734.830344 0.362114 BFGS: 3 16:19:27 -734.889181 0.364480 BFGS: 4 16:19:29 -735.015180 0.358333 BFGS: 5 16:19:30 -735.066030 0.357858 BFGS: 6 16:19:32 -735.104923 0.348901 BFGS: 7 16:19:34 -735.135831 0.334916 BFGS: 8 16:19:36 -735.174307 0.317463 BFGS: 9 16:19:38 -735.208649 0.300871 BFGS: 10 16:19:40 -735.239444 0.288017 BFGS: 11 16:19:42 -735.271639 0.275204 BFGS: 12 16:19:43 -735.304608 0.259021 BFGS: 13 16:19:44 -735.336708 0.245524 BFGS: 14 16:19:47 -735.366878 0.231370 BFGS: 15 16:19:48 -735.394808 0.216388 BFGS: 16 16:19:49 -735.420974 0.200614 BFGS: 17 16:19:51 -735.446012 0.184165 BFGS: 18 16:19:52 -735.470276 0.167161 BFGS: 19 16:19:53 -735.493807 0.149702 BFGS: 20 16:19:54 -735.516392 0.132987 BFGS: 21 16:19:55 -735.537640 0.122708 BFGS: 22 16:19:56 -735.557059 0.104765 BFGS: 23 16:19:58 -735.574136 0.110019 BFGS: 24 16:19:59 -735.588476 0.110525 BFGS: 25 16:20:01 -735.600217 0.098573 BFGS: 26 16:20:02 -735.608201 0.077975 BFGS: 27 16:20:03 -735.620310 0.079474 BFGS: 28 16:20:04 -735.629729 0.075928 BFGS: 29 16:20:05 -735.636958 0.054861 BFGS: 30 16:20:07 -735.641847 0.039012 BFGS: 31 16:20:08 -735.644921 0.027434 BFGS: 32 16:20:09 -735.646428 0.025997 BFGS: 33 16:20:11 -735.647269 0.022040 BFGS: 34 16:20:12 -735.647942 0.018774 BFGS: 35 16:20:14 -735.648513 0.018523 BFGS: 36 16:20:16 -735.648949 0.019109 BFGS: 37 16:20:17 -735.649344 0.020072 BFGS: 38 16:20:19 -735.649793 0.020651 BFGS: 39 16:20:21 -735.650277 0.020152 BFGS: 40 16:20:23 -735.650686 0.018915 BFGS: 41 16:20:24 -735.650976 0.017973 BFGS: 42 16:20:26 -735.651188 0.017533 BFGS: 43 16:20:27 -735.651361 0.017399 BFGS: 44 16:20:28 -735.651508 0.017530 BFGS: 45 16:20:29 -735.651644 0.017837 BFGS: 46 16:20:31 -735.651788 0.018079 BFGS: 47 16:20:32 -735.651941 0.017996 BFGS: 48 16:20:33 -735.652098 0.017583 BFGS: 49 16:20:34 -735.652264 0.017143 BFGS: 50 16:20:36 -735.652445 0.017151 BFGS: 51 16:20:37 -735.652622 0.016826 BFGS: 52 16:20:38 -735.652764 0.016275 BFGS: 53 16:20:39 -735.652881 0.016246 BFGS: 54 16:20:41 -735.653028 0.016617 BFGS: 55 16:20:42 -735.653249 0.016991 BFGS: 56 16:20:43 -735.653535 0.016887 BFGS: 57 16:20:44 -735.653801 0.016185 BFGS: 58 16:20:45 -735.653985 0.015560 BFGS: 59 16:20:46 -735.654114 0.015489 BFGS: 60 16:20:47 -735.654241 0.015217 BFGS: 61 16:20:48 -735.654395 0.014612 BFGS: 62 16:20:49 -735.654606 0.013780 BFGS: 63 16:20:50 -735.654927 0.015873 BFGS: 64 16:20:51 -735.655416 0.016215 BFGS: 65 16:20:52 -735.656030 0.015418 BFGS: 66 16:20:53 -735.656577 0.014754 BFGS: 67 16:20:54 -735.656945 0.013110 BFGS: 68 16:20:55 -735.657232 0.012182 BFGS: 69 16:20:57 -735.657577 0.012535 BFGS: 70 16:20:58 -735.658033 0.013635 BFGS: 71 16:21:00 -735.658571 0.019060 BFGS: 72 16:21:01 -735.659144 0.020213 BFGS: 73 16:21:03 -735.659730 0.019618 BFGS: 74 16:21:04 -735.660281 0.015640 BFGS: 75 16:21:06 -735.660706 0.013033 BFGS: 76 16:21:08 -735.660980 0.012503 BFGS: 77 16:21:09 -735.661169 0.010646 BFGS: 78 16:21:10 -735.661334 0.009581 BFGS: 79 16:21:11 -735.661487 0.008160 BFGS: 80 16:21:12 -735.661627 0.010142 BFGS: 81 16:21:13 -735.661759 0.008623 BFGS: 82 16:21:13 -735.661885 0.005710 BFGS: 83 16:21:14 -735.661991 0.005979 BFGS: 84 16:21:15 -735.662070 0.005520 BFGS: 85 16:21:16 -735.662133 0.005200 BFGS: 86 16:21:18 -735.662186 0.004165 BFGS: 87 16:21:18 -735.662225 0.003568 BFGS: 88 16:21:18 -735.662251 0.004134 BFGS: 89 16:21:19 -735.662273 0.004246 BFGS: 90 16:21:19 -735.662300 0.003975 BFGS: 91 16:21:20 -735.662333 0.003892 BFGS: 92 16:21:20 -735.662367 0.004561 BFGS: 93 16:21:21 -735.662391 0.003789 BFGS: 94 16:21:21 -735.662406 0.002216 BFGS: 95 16:21:23 -735.662414 0.001670 BFGS: 96 16:21:24 -735.662418 0.001310 BFGS: 97 16:21:24 -735.662421 0.001372 BFGS: 98 16:21:24 -735.662425 0.001387 BFGS: 99 16:21:25 -735.662429 0.001559 BFGS: 100 16:21:25 -735.662434 0.001444 BFGS: 101 16:21:26 -735.662436 0.001052 BFGS: 102 16:21:26 -735.662438 0.000837 BFGS: 103 16:21:27 -735.662438 0.000554 BFGS: 104 16:21:27 -735.662439 0.000555 BFGS: 105 16:21:27 -735.662439 0.000515 BFGS: 106 16:21:28 -735.662440 0.000521 BFGS: 107 16:21:29 -735.662440 0.000653 BFGS: 108 16:21:30 -735.662441 0.000686 BFGS: 109 16:21:31 -735.662441 0.000516 BFGS: 110 16:21:33 -735.662442 0.000414 BFGS: 111 16:21:34 -735.662442 0.000405 BFGS: 112 16:21:35 -735.662442 0.000384 BFGS: 113 16:21:37 -735.662442 0.000349 BFGS: 114 16:21:37 -735.662442 0.000373 BFGS: 115 16:21:38 -735.662442 0.000408 BFGS: 116 16:21:39 -735.662443 0.000427 BFGS: 117 16:21:40 -735.662443 0.000411 BFGS: 118 16:21:41 -735.662443 0.000379 BFGS: 119 16:21:42 -735.662443 0.000366 BFGS: 120 16:21:42 -735.662443 0.000374 BFGS: 121 16:21:43 -735.662443 0.000371 BFGS: 122 16:21:43 -735.662443 0.000355 BFGS: 123 16:21:44 -735.662443 0.000350 BFGS: 124 16:21:44 -735.662443 0.000363 BFGS: 125 16:21:45 -735.662443 0.000361 BFGS: 126 16:21:46 -735.662444 0.000341 BFGS: 127 16:21:47 -735.662444 0.000335 BFGS: 128 16:21:47 -735.662444 0.000338 BFGS: 129 16:21:48 -735.662444 0.000334 BFGS: 130 16:21:49 -735.662444 0.000322 BFGS: 131 16:21:50 -735.662444 0.000302 BFGS: 132 16:21:50 -735.662444 0.000318 BFGS: 133 16:21:51 -735.662444 0.000335 BFGS: 134 16:21:52 -735.662444 0.000335 BFGS: 135 16:21:53 -735.662444 0.000311 BFGS: 136 16:21:54 -735.662445 0.000256 BFGS: 137 16:21:55 -735.662445 0.000254 BFGS: 138 16:21:56 -735.662445 0.000251 BFGS: 139 16:21:57 -735.662445 0.000253 BFGS: 140 16:21:58 -735.662445 0.000332 BFGS: 141 16:21:59 -735.662445 0.000434 BFGS: 142 16:22:00 -735.662446 0.000448 BFGS: 143 16:22:01 -735.662446 0.000392 BFGS: 144 16:22:02 -735.662446 0.000333 BFGS: 145 16:22:03 -735.662446 0.000214 BFGS: 146 16:22:04 -735.662446 0.000176 BFGS: 147 16:22:05 -735.662446 0.000191 BFGS: 148 16:22:06 -735.662447 0.000213 BFGS: 149 16:22:07 -735.662447 0.000241 BFGS: 150 16:22:08 -735.662447 0.000283 BFGS: 151 16:22:09 -735.662447 0.000235 BFGS: 152 16:22:10 -735.662447 0.000172 BFGS: 153 16:22:11 -735.662447 0.000097 BFGS: 154 16:22:12 -735.662447 0.000080 BFGS: 155 16:22:13 -735.662447 0.000080 BFGS: 156 16:22:14 -735.662447 0.000113 BFGS: 157 16:22:15 -735.662447 0.000157 BFGS: 158 16:22:16 -735.662447 0.000170 BFGS: 159 16:22:18 -735.662447 0.000133 BFGS: 160 16:22:19 -735.662447 0.000078 BFGS: 161 16:22:20 -735.662447 0.000056 BFGS: 162 16:22:21 -735.662447 0.000064 BFGS: 163 16:22:22 -735.662447 0.000069 BFGS: 164 16:22:23 -735.662447 0.000076 BFGS: 165 16:22:23 -735.662447 0.000073 BFGS: 166 16:22:24 -735.662447 0.000042 BFGS: 167 16:22:25 -735.662447 0.000024 BFGS: 168 16:22:26 -735.662447 0.000016 BFGS: 169 16:22:27 -735.662447 0.000016 BFGS: 170 16:22:28 -735.662447 0.000020 BFGS: 171 16:22:29 -735.662447 0.000023 BFGS: 172 16:22:29 -735.662447 0.000025 BFGS: 173 16:22:30 -735.662447 0.000017 BFGS: 174 16:22:31 -735.662447 0.000012 BFGS: 175 16:22:32 -735.662447 0.000007 BFGS: 176 16:22:33 -735.662447 0.000008 BFGS: 177 16:22:34 -735.662447 0.000008 BFGS: 178 16:22:35 -735.662447 0.000008 BFGS: 179 16:22:36 -735.662447 0.000008 BFGS: 180 16:22:37 -735.662447 0.000007 BFGS: 181 16:22:38 -735.662447 0.000007 BFGS: 182 16:22:39 -735.662447 0.000007 BFGS: 183 16:22:40 -735.662447 0.000007 BFGS: 184 16:22:40 -735.662447 0.000007 BFGS: 185 16:22:42 -735.662447 0.000008 BFGS: 186 16:22:42 -735.662447 0.000008 BFGS: 187 16:22:44 -735.662447 0.000008 BFGS: 188 16:22:45 -735.662447 0.000007 BFGS: 189 16:22:46 -735.662447 0.000008 BFGS: 190 16:22:46 -735.662447 0.000012 BFGS: 191 16:22:47 -735.662447 0.000015 BFGS: 192 16:22:48 -735.662447 0.000014 BFGS: 193 16:22:48 -735.662447 0.000009 BFGS: 194 16:22:49 -735.662447 0.000005 BFGS: 195 16:22:50 -735.662447 0.000004 BFGS: 196 16:22:50 -735.662447 0.000004 BFGS: 197 16:22:51 -735.662447 0.000006 BFGS: 198 16:22:52 -735.662447 0.000006 BFGS: 199 16:22:53 -735.662447 0.000004 BFGS: 200 16:22:53 -735.662447 0.000003 BFGS: 201 16:22:54 -735.662447 0.000002 BFGS: 202 16:22:55 -735.662447 0.000001 BFGS: 203 16:22:55 -735.662447 0.000001 BFGS: 204 16:22:56 -735.662447 0.000001 BFGS: 205 16:22:57 -735.662447 0.000001 BFGS: 206 16:22:57 -735.662447 0.000001 BFGS: 207 16:22:58 -735.662447 0.000001 BFGS: 208 16:22:59 -735.662447 0.000000 BFGS: 209 16:22:59 -735.662447 0.000000 BFGS: 210 16:23:00 -735.662447 0.000000 BFGS: 211 16:23:01 -735.662447 0.000000 BFGS: 212 16:23:01 -735.662447 0.000000 BFGS: 213 16:23:02 -735.662447 0.000000 BFGS: 214 16:23:03 -735.662447 0.000000 BFGS: 215 16:23:04 -735.662447 0.000000 BFGS: 216 16:23:05 -735.662447 0.000000 BFGS: 217 16:23:05 -735.662447 0.000000 BFGS: 218 16:23:06 -735.662447 0.000000 BFGS: 219 16:23:07 -735.662447 0.000000 BFGS: 220 16:23:08 -735.662447 0.000000 BFGS: 221 16:23:08 -735.662447 0.000000 BFGS: 222 16:23:09 -735.662447 0.000000 BFGS: 223 16:23:10 -735.662447 0.000000 BFGS: 224 16:23:11 -735.662447 0.000000 BFGS: 225 16:23:12 -735.662447 0.000000 BFGS: 226 16:23:12 -735.662447 0.000000 BFGS: 227 16:23:13 -735.662447 0.000000 BFGS: 228 16:23:14 -735.662447 0.000000 BFGS: 229 16:23:15 -735.662447 0.000000 BFGS: 230 16:23:15 -735.662447 0.000000 BFGS: 231 16:23:16 -735.662447 0.000000 BFGS: 232 16:23:17 -735.662447 0.000000 BFGS: 233 16:23:18 -735.662447 0.000000 BFGS: 234 16:23:19 -735.662447 0.000000 BFGS: 235 16:23:21 -735.662447 0.000000 BFGS: 236 16:23:22 -735.662447 0.000000 BFGS: 237 16:23:23 -735.662447 0.000000 BFGS: 238 16:23:24 -735.662447 0.000000 BFGS: 239 16:23:24 -735.662447 0.000000 BFGS: 240 16:23:25 -735.662447 0.000000 BFGS: 241 16:23:26 -735.662447 0.000000 BFGS: 242 16:23:27 -735.662447 0.000000 BFGS: 243 16:23:27 -735.662447 0.000000 BFGS: 244 16:23:28 -735.662447 0.000000 BFGS: 245 16:23:29 -735.662447 0.000000 BFGS: 246 16:23:29 -735.662447 0.000000 BFGS: 247 16:23:29 -735.662447 0.000000 BFGS: 248 16:23:31 -735.662447 0.000000 BFGS: 249 16:23:32 -735.662447 0.000000 BFGS: 250 16:23:33 -735.662447 0.000000 BFGS: 251 16:23:34 -735.662447 0.000000 BFGS: 252 16:23:34 -735.662447 0.000000 BFGS: 253 16:23:35 -735.662447 0.000000 BFGS: 254 16:23:35 -735.662447 0.000000 BFGS: 255 16:23:36 -735.662447 0.000000 BFGS: 256 16:23:37 -735.662447 0.000000 BFGS: 257 16:23:38 -735.662447 0.000000 BFGS: 258 16:23:39 -735.662447 0.000000 BFGS: 259 16:23:40 -735.662447 0.000000 BFGS: 260 16:23:40 -735.662447 0.000000 BFGS: 261 16:23:42 -735.662447 0.000000 Minimization converged after 261 steps. Maximum force component: 8.468302554227215e-09 eV/Angstrom Maximum stress component: 9.56390844367103e-12 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 = [[2.18691169e-18 4.97217883e-01 2.50000000e-01] [5.00000000e-01 9.97217883e-01 2.50000000e-01] [1.00000000e+00 5.02782117e-01 7.50000000e-01] [5.00000000e-01 2.78211700e-03 7.50000000e-01] [3.09879858e-01 9.63112482e-01 6.02059981e-01] [6.90120142e-01 9.63112482e-01 8.97940019e-01] [8.09879858e-01 4.63112482e-01 6.02059981e-01] [1.90120142e-01 4.63112482e-01 8.97940019e-01] [6.90120142e-01 3.68875185e-02 3.97940019e-01] [3.09879858e-01 3.68875185e-02 1.02059981e-01] [1.90120142e-01 5.36887518e-01 3.97940019e-01] [8.09879858e-01 5.36887518e-01 1.02059981e-01] [1.46443653e-01 6.53290496e-02 8.01982098e-01] [8.53556347e-01 6.53290496e-02 6.98017902e-01] [6.46443653e-01 5.65329050e-01 8.01982098e-01] [3.53556347e-01 5.65329050e-01 6.98017902e-01] [8.53556347e-01 9.34670950e-01 1.98017902e-01] [1.46443653e-01 9.34670950e-01 3.01982098e-01] [3.53556347e-01 4.34670950e-01 1.98017902e-01] [6.46443653e-01 4.34670950e-01 3.01982098e-01] [1.47238923e-01 9.33609061e-01 6.76046317e-01] [8.52761077e-01 9.33609061e-01 8.23953683e-01] [6.47238923e-01 4.33609061e-01 6.76046317e-01] [3.52761077e-01 4.33609061e-01 8.23953683e-01] [8.52761077e-01 6.63909392e-02 3.23953683e-01] [1.47238923e-01 6.63909392e-02 1.76046317e-01] [3.52761077e-01 5.66390939e-01 3.23953683e-01] [6.47238923e-01 5.66390939e-01 1.76046317e-01] [9.02262233e-02 9.58688928e-01 4.98361365e-01] [9.09773777e-01 9.58688928e-01 1.63863542e-03] [5.90226223e-01 4.58688928e-01 4.98361365e-01] [4.09773777e-01 4.58688928e-01 1.63863542e-03] [9.09773777e-01 4.13110719e-02 5.01638635e-01] [9.02262233e-02 4.13110719e-02 9.98361365e-01] [4.09773777e-01 5.41311072e-01 5.01638635e-01] [5.90226223e-01 5.41311072e-01 9.98361365e-01] [6.06349162e-01 3.17161631e-01 8.03262730e-01] [3.93650838e-01 3.17161631e-01 6.96737270e-01] [1.06349162e-01 8.17161631e-01 8.03262730e-01] [8.93650838e-01 8.17161631e-01 6.96737270e-01] [3.93650838e-01 6.82838369e-01 1.96737270e-01] [6.06349162e-01 6.82838369e-01 3.03262730e-01] [8.93650838e-01 1.82838369e-01 1.96737270e-01] [1.06349162e-01 1.82838369e-01 3.03262730e-01] [5.40225798e-01 2.47238232e-01 6.82709050e-01] [4.59774202e-01 2.47238232e-01 8.17290950e-01] [4.02257977e-02 7.47238232e-01 6.82709050e-01] [9.59774202e-01 7.47238232e-01 8.17290950e-01] [4.59774202e-01 7.52761768e-01 3.17290950e-01] [5.40225798e-01 7.52761768e-01 1.82709050e-01] [9.59774202e-01 2.52761768e-01 3.17290950e-01] [4.02257977e-02 2.52761768e-01 1.82709050e-01] [7.74626409e-01 1.31161714e-01 6.36214479e-01] [2.25373591e-01 1.31161714e-01 8.63785521e-01] [2.74626409e-01 6.31161714e-01 6.36214479e-01] [7.25373591e-01 6.31161714e-01 8.63785521e-01] [2.25373591e-01 8.68838286e-01 3.63785521e-01] [7.74626409e-01 8.68838286e-01 1.36214479e-01] [7.25373591e-01 3.68838286e-01 3.63785521e-01] [2.74626409e-01 3.68838286e-01 1.36214479e-01] [2.55337832e-01 7.68287852e-01 7.52960031e-01] [7.44662168e-01 7.68287852e-01 7.47039969e-01] [7.55337832e-01 2.68287852e-01 7.52960031e-01] [2.44662168e-01 2.68287852e-01 7.47039969e-01] [7.44662168e-01 2.31712148e-01 2.47039969e-01] [2.55337832e-01 2.31712148e-01 2.52960031e-01] [2.44662168e-01 7.31712148e-01 2.47039969e-01] [7.55337832e-01 7.31712148e-01 2.52960031e-01] [6.73733435e-01 2.28011844e-01 8.83320392e-01] [3.26266565e-01 2.28011844e-01 6.16679608e-01] [1.73733435e-01 7.28011844e-01 8.83320392e-01] [8.26266565e-01 7.28011844e-01 6.16679608e-01] [3.26266565e-01 7.71988156e-01 1.16679608e-01] [6.73733435e-01 7.71988156e-01 3.83320392e-01] [8.26266565e-01 2.71988156e-01 1.16679608e-01] [1.73733435e-01 2.71988156e-01 3.83320392e-01] [6.94226810e-01 9.38915998e-02 7.66825525e-01] [3.05773190e-01 9.38915998e-02 7.33174475e-01] [1.94226810e-01 5.93891600e-01 7.66825525e-01] [8.05773190e-01 5.93891600e-01 7.33174475e-01] [3.05773190e-01 9.06108400e-01 2.33174475e-01] [6.94226810e-01 9.06108400e-01 2.66825525e-01] [8.05773190e-01 4.06108400e-01 2.33174475e-01] [1.94226810e-01 4.06108400e-01 2.66825525e-01] [5.51978034e-01 9.97529131e-02 6.03030356e-01] [4.48021966e-01 9.97529131e-02 8.96969644e-01] [5.19780345e-02 5.99752913e-01 6.03030356e-01] [9.48021966e-01 5.99752913e-01 8.96969644e-01] [4.48021966e-01 9.00247087e-01 3.96969644e-01] [5.51978034e-01 9.00247087e-01 1.03030356e-01] [9.48021966e-01 4.00247087e-01 3.96969644e-01] [5.19780345e-02 4.00247087e-01 1.03030356e-01] [2.31981352e-01 8.80754122e-01 6.01394477e-01] [7.68018648e-01 8.80754122e-01 8.98605523e-01] [7.31981352e-01 3.80754122e-01 6.01394477e-01] [2.68018648e-01 3.80754122e-01 8.98605523e-01] [7.68018648e-01 1.19245878e-01 3.98605523e-01] [2.31981352e-01 1.19245878e-01 1.01394477e-01] [2.68018648e-01 6.19245878e-01 3.98605523e-01] [7.31981352e-01 6.19245878e-01 1.01394477e-01] [5.37092287e-01 7.43750726e-01 8.13392922e-01] [4.62907713e-01 7.43750726e-01 6.86607078e-01] [3.70922874e-02 2.43750726e-01 8.13392922e-01] [9.62907713e-01 2.43750726e-01 6.86607078e-01] [4.62907713e-01 2.56249274e-01 1.86607078e-01] [5.37092287e-01 2.56249274e-01 3.13392922e-01] [9.62907713e-01 7.56249274e-01 1.86607078e-01] [3.70922874e-02 7.56249274e-01 3.13392922e-01] [4.75578711e-01 6.52266898e-01 4.94107345e-01] [5.24421289e-01 6.52266898e-01 5.89265454e-03] [9.75578711e-01 1.52266898e-01 4.94107345e-01] [2.44212890e-02 1.52266898e-01 5.89265454e-03] [5.24421289e-01 3.47733102e-01 5.05892655e-01] [4.75578711e-01 3.47733102e-01 9.94107345e-01] [2.44212890e-02 8.47733102e-01 5.05892655e-01] [9.75578711e-01 8.47733102e-01 9.94107345e-01] [6.04833167e-01 6.74391002e-01 6.78715678e-01] [3.95166833e-01 6.74391002e-01 8.21284322e-01] [1.04833167e-01 1.74391002e-01 6.78715678e-01] [8.95166833e-01 1.74391002e-01 8.21284322e-01] [3.95166833e-01 3.25608998e-01 3.21284322e-01] [6.04833167e-01 3.25608998e-01 1.78715678e-01] [8.95166833e-01 8.25608998e-01 3.21284322e-01] [1.04833167e-01 8.25608998e-01 1.78715678e-01] [5.65149823e-01 6.09202390e-01 4.92672939e-01] [4.34850177e-01 6.09202390e-01 7.32706084e-03] [6.51498229e-02 1.09202390e-01 4.92672939e-01] [9.34850177e-01 1.09202390e-01 7.32706084e-03] [4.34850177e-01 3.90797610e-01 5.07327061e-01] [5.65149823e-01 3.90797610e-01 9.92672939e-01] [9.34850177e-01 8.90797610e-01 5.07327061e-01] [6.51498229e-02 8.90797610e-01 9.92672939e-01] [4.50057037e-01 8.95553427e-01 6.38443634e-01] [5.49942963e-01 8.95553427e-01 8.61556366e-01] [9.50057037e-01 3.95553427e-01 6.38443634e-01] [4.99429626e-02 3.95553427e-01 8.61556366e-01] [5.49942963e-01 1.04446573e-01 3.61556366e-01] [4.50057037e-01 1.04446573e-01 1.38443634e-01] [4.99429626e-02 6.04446573e-01 3.61556366e-01] [9.50057037e-01 6.04446573e-01 1.38443634e-01] [6.68929544e-01 7.83383017e-01 6.22251991e-01] [3.31070456e-01 7.83383017e-01 8.77748009e-01] [1.68929544e-01 2.83383017e-01 6.22251991e-01] [8.31070456e-01 2.83383017e-01 8.77748009e-01] [3.31070456e-01 2.16616983e-01 3.77748009e-01] [6.68929544e-01 2.16616983e-01 1.22251991e-01] [8.31070456e-01 7.16616983e-01 3.77748009e-01] [1.68929544e-01 7.16616983e-01 1.22251991e-01] [6.31765414e-01 9.07950176e-01 7.33201046e-01] [3.68234586e-01 9.07950176e-01 7.66798954e-01] [1.31765414e-01 4.07950176e-01 7.33201046e-01] [8.68234586e-01 4.07950176e-01 7.66798954e-01] [3.68234586e-01 9.20498239e-02 2.66798954e-01] [6.31765414e-01 9.20498239e-02 2.33201046e-01] [8.68234586e-01 5.92049824e-01 2.66798954e-01] [1.31765414e-01 5.92049824e-01 2.33201046e-01] [6.37199747e-01 4.10945171e-02 6.02722148e-01] [3.62800253e-01 4.10945171e-02 8.97277852e-01] [1.37199747e-01 5.41094517e-01 6.02722148e-01] [8.62800253e-01 5.41094517e-01 8.97277852e-01] [3.62800253e-01 9.58905483e-01 3.97277852e-01] [6.37199747e-01 9.58905483e-01 1.02722148e-01] [8.62800253e-01 4.58905483e-01 3.97277852e-01] [1.37199747e-01 4.58905483e-01 1.02722148e-01]] cellpar = Cell([[25.346244772581365, 2.6534753889002947e-19, -0.1016112302484571], [1.6321272902360421e-19, 15.13336929480975, -2.411404715869906e-18], [0.7036960002584463, -1.5590102841188933e-18, 9.795522485497912]]) forces = [[-9.09796451e-29 -8.46074949e-09 1.34429998e-27] [-9.15263741e-29 -8.46074949e-09 1.34430217e-27] [ 9.13875945e-29 8.46074949e-09 -1.34623399e-27] [ 9.13875945e-29 8.46074949e-09 -1.34623399e-27] [-1.50871940e-09 -6.73465381e-09 -2.37273463e-10] [ 1.50871940e-09 -6.73465381e-09 2.37273463e-10] [-1.50871940e-09 -6.73465381e-09 -2.37273463e-10] [ 1.50871940e-09 -6.73465381e-09 2.37273463e-10] [ 1.50871940e-09 6.73465381e-09 2.37273463e-10] [-1.50871940e-09 6.73465381e-09 -2.37273463e-10] [ 1.50871940e-09 6.73465381e-09 2.37273463e-10] [-1.50871940e-09 6.73465381e-09 -2.37273463e-10] [-1.09883886e-09 8.46830255e-09 -4.77694825e-09] [ 1.09883886e-09 8.46830255e-09 4.77694825e-09] [-1.09883886e-09 8.46830255e-09 -4.77694825e-09] [ 1.09883886e-09 8.46830255e-09 4.77694825e-09] [ 1.09883886e-09 -8.46830255e-09 4.77694825e-09] [-1.09883886e-09 -8.46830255e-09 -4.77694825e-09] [ 1.09883886e-09 -8.46830255e-09 4.77694825e-09] [-1.09883886e-09 -8.46830255e-09 -4.77694825e-09] [ 4.98554441e-09 2.65382196e-09 2.46671658e-09] [-4.98554441e-09 2.65382196e-09 -2.46671658e-09] [ 4.98554441e-09 2.65382196e-09 2.46671658e-09] [-4.98554441e-09 2.65382196e-09 -2.46671658e-09] [-4.98554441e-09 -2.65382196e-09 -2.46671658e-09] [ 4.98554441e-09 -2.65382196e-09 2.46671658e-09] [-4.98554441e-09 -2.65382196e-09 -2.46671658e-09] [ 4.98554441e-09 -2.65382196e-09 2.46671658e-09] [ 2.44627494e-09 7.72422962e-10 3.17099038e-09] [-2.44627494e-09 7.72422962e-10 -3.17099038e-09] [ 2.44627494e-09 7.72422962e-10 3.17099038e-09] [-2.44627494e-09 7.72422962e-10 -3.17099038e-09] [-2.44627494e-09 -7.72422962e-10 -3.17099038e-09] [ 2.44627494e-09 -7.72422962e-10 3.17099038e-09] [-2.44627494e-09 -7.72422962e-10 -3.17099038e-09] [ 2.44627494e-09 -7.72422962e-10 3.17099038e-09] [-6.96623985e-09 6.47911361e-09 -2.23384144e-09] [ 6.96623985e-09 6.47911361e-09 2.23384144e-09] [-6.96623985e-09 6.47911361e-09 -2.23384144e-09] [ 6.96623985e-09 6.47911361e-09 2.23384144e-09] [ 6.96623985e-09 -6.47911361e-09 2.23384144e-09] [-6.96623985e-09 -6.47911361e-09 -2.23384144e-09] [ 6.96623985e-09 -6.47911361e-09 2.23384144e-09] [-6.96623985e-09 -6.47911361e-09 -2.23384144e-09] [-1.38107184e-09 -2.69358217e-09 3.07771984e-09] [ 1.38107184e-09 -2.69358217e-09 -3.07771984e-09] [-1.38107184e-09 -2.69358217e-09 3.07771984e-09] [ 1.38107184e-09 -2.69358217e-09 -3.07771984e-09] [ 1.38107184e-09 2.69358217e-09 -3.07771984e-09] [-1.38107184e-09 2.69358217e-09 3.07771984e-09] [ 1.38107184e-09 2.69358217e-09 -3.07771984e-09] [-1.38107184e-09 2.69358217e-09 3.07771984e-09] [-1.19014470e-09 2.97561075e-09 -4.12708683e-09] [ 1.19014470e-09 2.97561075e-09 4.12708683e-09] [-1.19014470e-09 2.97561075e-09 -4.12708683e-09] [ 1.19014470e-09 2.97561075e-09 4.12708683e-09] [ 1.19014470e-09 -2.97561075e-09 4.12708683e-09] [-1.19014470e-09 -2.97561075e-09 -4.12708683e-09] [ 1.19014470e-09 -2.97561075e-09 4.12708683e-09] [-1.19014470e-09 -2.97561075e-09 -4.12708683e-09] [ 2.41991214e-09 -4.68936662e-09 5.66885882e-09] [-2.41991214e-09 -4.68936662e-09 -5.66885882e-09] [ 2.41991214e-09 -4.68936662e-09 5.66885882e-09] [-2.41991214e-09 -4.68936662e-09 -5.66885882e-09] [-2.41991214e-09 4.68936662e-09 -5.66885882e-09] [ 2.41991214e-09 4.68936662e-09 5.66885882e-09] [-2.41991214e-09 4.68936662e-09 -5.66885882e-09] [ 2.41991214e-09 4.68936662e-09 5.66885882e-09] [-6.27093996e-09 -3.79255321e-10 -4.34955178e-09] [ 6.27093996e-09 -3.79255321e-10 4.34955178e-09] [-6.27093996e-09 -3.79255321e-10 -4.34955178e-09] [ 6.27093996e-09 -3.79255321e-10 4.34955178e-09] [ 6.27093996e-09 3.79255321e-10 4.34955178e-09] [-6.27093996e-09 3.79255321e-10 -4.34955178e-09] [ 6.27093996e-09 3.79255321e-10 4.34955178e-09] [-6.27093996e-09 3.79255321e-10 -4.34955178e-09] [ 4.04310252e-09 -2.84521013e-09 2.95430811e-09] [-4.04310252e-09 -2.84521013e-09 -2.95430811e-09] [ 4.04310252e-09 -2.84521013e-09 2.95430811e-09] [-4.04310252e-09 -2.84521013e-09 -2.95430811e-09] [-4.04310252e-09 2.84521013e-09 -2.95430811e-09] [ 4.04310252e-09 2.84521013e-09 2.95430811e-09] [-4.04310252e-09 2.84521013e-09 -2.95430811e-09] [ 4.04310252e-09 2.84521013e-09 2.95430811e-09] [ 3.99360083e-09 -1.39019461e-09 -1.82062406e-09] [-3.99360083e-09 -1.39019461e-09 1.82062406e-09] [ 3.99360083e-09 -1.39019461e-09 -1.82062406e-09] [-3.99360083e-09 -1.39019461e-09 1.82062406e-09] [-3.99360083e-09 1.39019461e-09 1.82062406e-09] [ 3.99360083e-09 1.39019461e-09 -1.82062406e-09] [-3.99360083e-09 1.39019461e-09 1.82062406e-09] [ 3.99360083e-09 1.39019461e-09 -1.82062406e-09] [ 5.66892712e-09 -2.57123073e-09 3.61287976e-09] [-5.66892712e-09 -2.57123073e-09 -3.61287976e-09] [ 5.66892712e-09 -2.57123073e-09 3.61287976e-09] [-5.66892712e-09 -2.57123073e-09 -3.61287976e-09] [-5.66892712e-09 2.57123073e-09 -3.61287976e-09] [ 5.66892712e-09 2.57123073e-09 3.61287976e-09] [-5.66892712e-09 2.57123073e-09 -3.61287976e-09] [ 5.66892712e-09 2.57123073e-09 3.61287976e-09] [-1.22663697e-09 -1.28035673e-09 8.45424303e-10] [ 1.22663697e-09 -1.28035673e-09 -8.45424303e-10] [-1.22663697e-09 -1.28035673e-09 8.45424303e-10] [ 1.22663697e-09 -1.28035673e-09 -8.45424303e-10] [ 1.22663697e-09 1.28035673e-09 -8.45424303e-10] [-1.22663697e-09 1.28035673e-09 8.45424303e-10] [ 1.22663697e-09 1.28035673e-09 -8.45424303e-10] [-1.22663697e-09 1.28035673e-09 8.45424303e-10] [ 1.67179250e-09 -2.42952557e-09 -1.45887903e-09] [-1.67179250e-09 -2.42952557e-09 1.45887903e-09] [ 1.67179250e-09 -2.42952557e-09 -1.45887903e-09] [-1.67179250e-09 -2.42952557e-09 1.45887903e-09] [-1.67179250e-09 2.42952557e-09 1.45887903e-09] [ 1.67179250e-09 2.42952557e-09 -1.45887903e-09] [-1.67179250e-09 2.42952557e-09 1.45887903e-09] [ 1.67179250e-09 2.42952557e-09 -1.45887903e-09] [ 2.15707901e-09 4.00466174e-09 -4.69973594e-09] [-2.15707901e-09 4.00466174e-09 4.69973594e-09] [ 2.15707901e-09 4.00466174e-09 -4.69973594e-09] [-2.15707901e-09 4.00466174e-09 4.69973594e-09] [-2.15707901e-09 -4.00466174e-09 4.69973594e-09] [ 2.15707901e-09 -4.00466174e-09 -4.69973594e-09] [-2.15707901e-09 -4.00466174e-09 4.69973594e-09] [ 2.15707901e-09 -4.00466174e-09 -4.69973594e-09] [-7.97240286e-10 -3.50387108e-09 1.26226441e-09] [ 7.97240286e-10 -3.50387108e-09 -1.26226441e-09] [-7.97240286e-10 -3.50387108e-09 1.26226441e-09] [ 7.97240286e-10 -3.50387108e-09 -1.26226441e-09] [ 7.97240286e-10 3.50387108e-09 -1.26226441e-09] [-7.97240286e-10 3.50387108e-09 1.26226441e-09] [ 7.97240286e-10 3.50387108e-09 -1.26226441e-09] [-7.97240286e-10 3.50387108e-09 1.26226441e-09] [ 4.56077351e-09 2.71242338e-09 2.41152773e-10] [-4.56077351e-09 2.71242338e-09 -2.41152773e-10] [ 4.56077351e-09 2.71242338e-09 2.41152773e-10] [-4.56077351e-09 2.71242338e-09 -2.41152773e-10] [-4.56077351e-09 -2.71242338e-09 -2.41152773e-10] [ 4.56077351e-09 -2.71242338e-09 2.41152773e-10] [-4.56077351e-09 -2.71242338e-09 -2.41152773e-10] [ 4.56077351e-09 -2.71242338e-09 2.41152773e-10] [-5.08301733e-09 -2.81299631e-09 -5.87881444e-09] [ 5.08301733e-09 -2.81299631e-09 5.87881444e-09] [-5.08301733e-09 -2.81299631e-09 -5.87881444e-09] [ 5.08301733e-09 -2.81299631e-09 5.87881444e-09] [ 5.08301733e-09 2.81299631e-09 5.87881444e-09] [-5.08301733e-09 2.81299631e-09 -5.87881444e-09] [ 5.08301733e-09 2.81299631e-09 5.87881444e-09] [-5.08301733e-09 2.81299631e-09 -5.87881444e-09] [ 2.20523384e-09 -3.72512068e-09 6.70781682e-09] [-2.20523384e-09 -3.72512068e-09 -6.70781682e-09] [ 2.20523384e-09 -3.72512068e-09 6.70781682e-09] [-2.20523384e-09 -3.72512068e-09 -6.70781682e-09] [-2.20523384e-09 3.72512068e-09 -6.70781682e-09] [ 2.20523384e-09 3.72512068e-09 6.70781682e-09] [-2.20523384e-09 3.72512068e-09 -6.70781682e-09] [ 2.20523384e-09 3.72512068e-09 6.70781682e-09] [ 5.26091070e-09 -1.05295431e-09 -1.34608941e-10] [-5.26091070e-09 -1.05295431e-09 1.34608941e-10] [ 5.26091070e-09 -1.05295431e-09 -1.34608941e-10] [-5.26091070e-09 -1.05295431e-09 1.34608941e-10] [-5.26091070e-09 1.05295431e-09 1.34608941e-10] [ 5.26091070e-09 1.05295431e-09 -1.34608941e-10] [-5.26091070e-09 1.05295431e-09 1.34608941e-10] [ 5.26091070e-09 1.05295431e-09 -1.34608941e-10]] stress = [ 9.56390844e-12 7.25724421e-12 8.61853771e-12 -3.38357561e-32 3.03275532e-12 -7.53034737e-32] energy per atom = -4.485746629026685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0