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: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== 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 15:19:36 -707.461107 1.1568 BFGS: 1 15:19:36 -708.395982 0.8921 BFGS: 2 15:19:36 -709.765453 0.7337 BFGS: 3 15:19:36 -710.076428 0.7384 BFGS: 4 15:19:37 -710.583648 0.7311 BFGS: 5 15:19:37 -710.794186 0.7152 BFGS: 6 15:19:37 -710.899766 0.7028 BFGS: 7 15:19:38 -711.003199 0.6910 BFGS: 8 15:19:38 -711.069059 0.6868 BFGS: 9 15:19:38 -711.133216 0.6845 BFGS: 10 15:19:38 -711.191291 0.6815 BFGS: 11 15:19:39 -711.247339 0.6768 BFGS: 12 15:19:39 -711.302029 0.6709 BFGS: 13 15:19:39 -711.355290 0.6641 BFGS: 14 15:19:40 -711.406992 0.6566 BFGS: 15 15:19:40 -711.457085 0.6486 BFGS: 16 15:19:40 -711.505594 0.6402 BFGS: 17 15:19:41 -711.552592 0.6316 BFGS: 18 15:19:41 -711.598174 0.6228 BFGS: 19 15:19:41 -711.642439 0.6139 BFGS: 20 15:19:41 -711.685482 0.6048 BFGS: 21 15:19:42 -711.727387 0.5956 BFGS: 22 15:19:42 -711.768230 0.5864 BFGS: 23 15:19:42 -711.808072 0.5771 BFGS: 24 15:19:43 -711.846964 0.5677 BFGS: 25 15:19:43 -711.884950 0.5583 BFGS: 26 15:19:43 -711.922064 0.5489 BFGS: 27 15:19:44 -711.958334 0.5394 BFGS: 28 15:19:44 -711.993784 0.5299 BFGS: 29 15:19:44 -712.028431 0.5203 BFGS: 30 15:19:44 -712.062292 0.5108 BFGS: 31 15:19:45 -712.095381 0.5012 BFGS: 32 15:19:45 -712.127709 0.4916 BFGS: 33 15:19:45 -712.159287 0.4820 BFGS: 34 15:19:46 -712.190125 0.4724 BFGS: 35 15:19:46 -712.220233 0.4627 BFGS: 36 15:19:46 -712.249621 0.4531 BFGS: 37 15:19:47 -712.278298 0.4434 BFGS: 38 15:19:47 -712.306276 0.4337 BFGS: 39 15:19:47 -712.333564 0.4240 BFGS: 40 15:19:47 -712.360175 0.4143 BFGS: 41 15:19:48 -712.386120 0.4046 BFGS: 42 15:19:48 -712.411413 0.3948 BFGS: 43 15:19:48 -712.436065 0.3851 BFGS: 44 15:19:49 -712.460091 0.3753 BFGS: 45 15:19:49 -712.483506 0.3655 BFGS: 46 15:19:49 -712.506324 0.3557 BFGS: 47 15:19:49 -712.528560 0.3459 BFGS: 48 15:19:50 -712.550230 0.3361 BFGS: 49 15:19:50 -712.571349 0.3262 BFGS: 50 15:19:50 -712.591934 0.3164 BFGS: 51 15:19:51 -712.612001 0.3065 BFGS: 52 15:19:51 -712.631566 0.2966 BFGS: 53 15:19:51 -712.650645 0.2867 BFGS: 54 15:19:52 -712.669254 0.2768 BFGS: 55 15:19:52 -712.687411 0.2669 BFGS: 56 15:19:52 -712.705129 0.2570 BFGS: 57 15:19:52 -712.722426 0.2471 BFGS: 58 15:19:53 -712.739315 0.2372 BFGS: 59 15:19:53 -712.755813 0.2273 BFGS: 60 15:19:53 -712.771933 0.2173 BFGS: 61 15:19:54 -712.787690 0.2074 BFGS: 62 15:19:54 -712.803096 0.1975 BFGS: 63 15:19:54 -712.818166 0.1998 BFGS: 64 15:19:55 -712.832911 0.2046 BFGS: 65 15:19:55 -712.847343 0.2094 BFGS: 66 15:19:55 -712.861474 0.2140 BFGS: 67 15:19:55 -712.875314 0.2185 BFGS: 68 15:19:56 -712.888874 0.2229 BFGS: 69 15:19:56 -712.902164 0.2272 BFGS: 70 15:19:56 -712.915194 0.2313 BFGS: 71 15:19:57 -712.927976 0.2353 BFGS: 72 15:19:57 -712.940519 0.2391 BFGS: 73 15:19:57 -712.952837 0.2426 BFGS: 74 15:19:58 -712.964944 0.2460 BFGS: 75 15:19:58 -712.976861 0.2491 BFGS: 76 15:19:58 -712.988616 0.2518 BFGS: 77 15:19:58 -713.000252 0.2542 BFGS: 78 15:19:59 -713.011844 0.2559 BFGS: 79 15:19:59 -713.023534 0.2568 BFGS: 80 15:19:59 -713.035643 0.2562 BFGS: 81 15:20:00 -713.049026 0.2516 BFGS: 82 15:20:00 -713.057739 0.2447 BFGS: 83 15:20:00 -713.068643 0.2340 BFGS: 84 15:20:00 -713.075778 0.2259 BFGS: 85 15:20:01 -713.081565 0.2186 BFGS: 86 15:20:01 -713.086598 0.2111 BFGS: 87 15:20:01 -713.091654 0.2021 BFGS: 88 15:20:01 -713.096669 0.1962 BFGS: 89 15:20:02 -713.107173 0.1885 BFGS: 90 15:20:02 -713.116702 0.1842 BFGS: 91 15:20:02 -713.124405 0.1820 BFGS: 92 15:20:03 -713.131431 0.1805 BFGS: 93 15:20:03 -713.138078 0.1793 BFGS: 94 15:20:03 -713.144465 0.1781 BFGS: 95 15:20:03 -713.150662 0.1767 BFGS: 96 15:20:04 -713.156719 0.1752 BFGS: 97 15:20:04 -713.162677 0.1733 BFGS: 98 15:20:04 -713.168579 0.1711 BFGS: 99 15:20:04 -713.174462 0.1686 BFGS: 100 15:20:05 -713.180367 0.1656 BFGS: 101 15:20:05 -713.186333 0.1622 BFGS: 102 15:20:05 -713.192400 0.1582 BFGS: 103 15:20:05 -713.198608 0.1537 BFGS: 104 15:20:06 -713.204580 0.1488 BFGS: 105 15:20:06 -713.210363 0.1438 BFGS: 106 15:20:06 -713.216011 0.1385 BFGS: 107 15:20:06 -713.221569 0.1329 BFGS: 108 15:20:07 -713.227064 0.1272 BFGS: 109 15:20:07 -713.232517 0.1212 BFGS: 110 15:20:07 -713.237938 0.1150 BFGS: 111 15:20:07 -713.243329 0.1086 BFGS: 112 15:20:08 -713.248686 0.1020 BFGS: 113 15:20:08 -713.254000 0.0953 BFGS: 114 15:20:08 -713.259258 0.0883 BFGS: 115 15:20:08 -713.264442 0.0812 BFGS: 116 15:20:09 -713.269530 0.0739 BFGS: 117 15:20:09 -713.274501 0.0664 BFGS: 118 15:20:09 -713.279330 0.0588 BFGS: 119 15:20:10 -713.283996 0.0533 BFGS: 120 15:20:10 -713.288484 0.0540 BFGS: 121 15:20:10 -713.292793 0.0541 BFGS: 122 15:20:10 -713.296960 0.0536 BFGS: 123 15:20:11 -713.301120 0.0520 BFGS: 124 15:20:11 -713.305733 0.0481 BFGS: 125 15:20:11 -713.310012 0.0428 BFGS: 126 15:20:11 -713.316942 0.0446 BFGS: 127 15:20:12 -713.322646 0.0386 BFGS: 128 15:20:12 -713.326297 0.0305 BFGS: 129 15:20:12 -713.328294 0.0319 BFGS: 130 15:20:12 -713.329982 0.0296 BFGS: 131 15:20:13 -713.331376 0.0250 BFGS: 132 15:20:13 -713.332372 0.0210 BFGS: 133 15:20:13 -713.333117 0.0226 BFGS: 134 15:20:13 -713.333700 0.0234 BFGS: 135 15:20:14 -713.334197 0.0263 BFGS: 136 15:20:14 -713.334928 0.0295 BFGS: 137 15:20:14 -713.335872 0.0318 BFGS: 138 15:20:14 -713.336496 0.0308 BFGS: 139 15:20:15 -713.336749 0.0282 BFGS: 140 15:20:15 -713.336879 0.0261 BFGS: 141 15:20:15 -713.337040 0.0237 BFGS: 142 15:20:15 -713.337240 0.0219 BFGS: 143 15:20:16 -713.337398 0.0217 BFGS: 144 15:20:16 -713.337481 0.0228 BFGS: 145 15:20:16 -713.337543 0.0239 BFGS: 146 15:20:16 -713.337645 0.0251 BFGS: 147 15:20:17 -713.337825 0.0261 BFGS: 148 15:20:17 -713.338067 0.0256 BFGS: 149 15:20:17 -713.338276 0.0233 BFGS: 150 15:20:18 -713.338411 0.0207 BFGS: 151 15:20:18 -713.338531 0.0185 BFGS: 152 15:20:18 -713.338723 0.0161 BFGS: 153 15:20:18 -713.339036 0.0138 BFGS: 154 15:20:19 -713.339450 0.0178 BFGS: 155 15:20:19 -713.339857 0.0201 BFGS: 156 15:20:19 -713.340200 0.0170 BFGS: 157 15:20:19 -713.340512 0.0128 BFGS: 158 15:20:20 -713.340824 0.0131 BFGS: 159 15:20:20 -713.341112 0.0144 BFGS: 160 15:20:20 -713.341354 0.0135 BFGS: 161 15:20:20 -713.341558 0.0100 BFGS: 162 15:20:21 -713.341728 0.0065 BFGS: 163 15:20:21 -713.341850 0.0093 BFGS: 164 15:20:21 -713.341926 0.0091 BFGS: 165 15:20:21 -713.341980 0.0068 BFGS: 166 15:20:22 -713.342023 0.0037 BFGS: 167 15:20:22 -713.342052 0.0053 BFGS: 168 15:20:22 -713.342070 0.0052 BFGS: 169 15:20:22 -713.342084 0.0038 BFGS: 170 15:20:23 -713.342099 0.0022 BFGS: 171 15:20:23 -713.342114 0.0025 BFGS: 172 15:20:23 -713.342124 0.0022 BFGS: 173 15:20:23 -713.342132 0.0023 BFGS: 174 15:20:24 -713.342138 0.0023 BFGS: 175 15:20:24 -713.342144 0.0022 BFGS: 176 15:20:24 -713.342150 0.0021 BFGS: 177 15:20:24 -713.342154 0.0020 BFGS: 178 15:20:25 -713.342158 0.0020 BFGS: 179 15:20:25 -713.342160 0.0020 BFGS: 180 15:20:25 -713.342161 0.0021 BFGS: 181 15:20:25 -713.342162 0.0021 BFGS: 182 15:20:26 -713.342163 0.0021 BFGS: 183 15:20:26 -713.342164 0.0020 BFGS: 184 15:20:26 -713.342164 0.0020 BFGS: 185 15:20:26 -713.342165 0.0019 BFGS: 186 15:20:27 -713.342166 0.0018 BFGS: 187 15:20:27 -713.342167 0.0018 BFGS: 188 15:20:27 -713.342169 0.0018 BFGS: 189 15:20:27 -713.342170 0.0017 BFGS: 190 15:20:28 -713.342173 0.0017 BFGS: 191 15:20:28 -713.342176 0.0016 BFGS: 192 15:20:28 -713.342181 0.0015 BFGS: 193 15:20:28 -713.342185 0.0017 BFGS: 194 15:20:29 -713.342189 0.0015 BFGS: 195 15:20:29 -713.342192 0.0012 BFGS: 196 15:20:29 -713.342195 0.0011 BFGS: 197 15:20:29 -713.342197 0.0012 BFGS: 198 15:20:30 -713.342200 0.0013 BFGS: 199 15:20:30 -713.342201 0.0009 BFGS: 200 15:20:30 -713.342203 0.0007 BFGS: 201 15:20:30 -713.342204 0.0005 BFGS: 202 15:20:31 -713.342204 0.0005 BFGS: 203 15:20:31 -713.342205 0.0003 BFGS: 204 15:20:31 -713.342205 0.0003 BFGS: 205 15:20:31 -713.342205 0.0002 BFGS: 206 15:20:32 -713.342205 0.0002 BFGS: 207 15:20:32 -713.342205 0.0002 BFGS: 208 15:20:32 -713.342205 0.0001 BFGS: 209 15:20:32 -713.342205 0.0001 BFGS: 210 15:20:33 -713.342205 0.0001 BFGS: 211 15:20:33 -713.342205 0.0000 BFGS: 212 15:20:33 -713.342205 0.0000 BFGS: 213 15:20:33 -713.342205 0.0000 BFGS: 214 15:20:34 -713.342205 0.0000 BFGS: 215 15:20:34 -713.342205 0.0000 BFGS: 216 15:20:34 -713.342205 0.0000 BFGS: 217 15:20:34 -713.342205 0.0000 BFGS: 218 15:20:35 -713.342205 0.0000 BFGS: 219 15:20:35 -713.342205 0.0000 BFGS: 220 15:20:35 -713.342205 0.0000 BFGS: 221 15:20:35 -713.342205 0.0000 BFGS: 222 15:20:36 -713.342205 0.0000 BFGS: 223 15:20:36 -713.342205 0.0000 BFGS: 224 15:20:36 -713.342205 0.0000 BFGS: 225 15:20:37 -713.342205 0.0000 BFGS: 226 15:20:37 -713.342205 0.0000 BFGS: 227 15:20:37 -713.342205 0.0000 BFGS: 228 15:20:37 -713.342205 0.0000 BFGS: 229 15:20:38 -713.342205 0.0000 BFGS: 230 15:20:38 -713.342205 0.0000 BFGS: 231 15:20:38 -713.342205 0.0000 BFGS: 232 15:20:38 -713.342205 0.0000 BFGS: 233 15:20:39 -713.342205 0.0000 BFGS: 234 15:20:39 -713.342205 0.0000 BFGS: 235 15:20:39 -713.342205 0.0000 BFGS: 236 15:20:39 -713.342205 0.0000 BFGS: 237 15:20:40 -713.342205 0.0000 BFGS: 238 15:20:40 -713.342205 0.0000 BFGS: 239 15:20:40 -713.342205 0.0000 BFGS: 240 15:20:40 -713.342205 0.0000 BFGS: 241 15:20:41 -713.342205 0.0000 BFGS: 242 15:20:41 -713.342205 0.0000 BFGS: 243 15:20:41 -713.342205 0.0000 BFGS: 244 15:20:41 -713.342205 0.0000 Minimization converged after 244 steps. Maximum force component: 9.994569630245032e-09 eV/Angstrom Maximum stress component: 4.093394962270293e-11 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 = [[0. 0.50289418 0.25 ] [0.5 0.00289418 0.25 ] [1. 0.49710582 0.75 ] [0.5 0.99710582 0.75 ] [0.30692448 0.96178334 0.59344369] [0.69307552 0.96178334 0.90655631] [0.80692448 0.46178334 0.59344369] [0.19307552 0.46178334 0.90655631] [0.69307552 0.03821666 0.40655631] [0.30692448 0.03821666 0.09344369] [0.19307552 0.53821666 0.40655631] [0.80692448 0.53821666 0.09344369] [0.14155277 0.06516402 0.80104706] [0.85844723 0.06516402 0.69895294] [0.64155277 0.56516402 0.80104706] [0.35844723 0.56516402 0.69895294] [0.85844723 0.93483598 0.19895294] [0.14155277 0.93483598 0.30104706] [0.35844723 0.43483598 0.19895294] [0.64155277 0.43483598 0.30104706] [0.14373488 0.93211963 0.67483127] [0.85626512 0.93211963 0.82516873] [0.64373488 0.43211963 0.67483127] [0.35626512 0.43211963 0.82516873] [0.85626512 0.06788037 0.32516873] [0.14373488 0.06788037 0.17483127] [0.35626512 0.56788037 0.32516873] [0.64373488 0.56788037 0.17483127] [0.08961976 0.95762857 0.49495405] [0.91038024 0.95762857 0.00504595] [0.58961976 0.45762857 0.49495405] [0.41038024 0.45762857 0.00504595] [0.91038024 0.04237143 0.50504595] [0.08961976 0.04237143 0.99495405] [0.41038024 0.54237143 0.50504595] [0.58961976 0.54237143 0.99495405] [0.60498423 0.31813189 0.80591587] [0.39501577 0.31813189 0.69408413] [0.10498423 0.81813189 0.80591587] [0.89501577 0.81813189 0.69408413] [0.39501577 0.68186811 0.19408413] [0.60498423 0.68186811 0.30591587] [0.89501577 0.18186811 0.19408413] [0.10498423 0.18186811 0.30591587] [0.53864347 0.24829561 0.68215407] [0.46135653 0.24829561 0.81784593] [0.03864347 0.74829561 0.68215407] [0.96135653 0.74829561 0.81784593] [0.46135653 0.75170439 0.31784593] [0.53864347 0.75170439 0.18215407] [0.96135653 0.25170439 0.31784593] [0.03864347 0.25170439 0.18215407] [0.77739921 0.12184576 0.63816759] [0.22260079 0.12184576 0.86183241] [0.27739921 0.62184576 0.63816759] [0.72260079 0.62184576 0.86183241] [0.22260079 0.87815424 0.36183241] [0.77739921 0.87815424 0.13816759] [0.72260079 0.37815424 0.36183241] [0.27739921 0.37815424 0.13816759] [0.25401772 0.7590718 0.75538114] [0.74598228 0.7590718 0.74461886] [0.75401772 0.2590718 0.75538114] [0.24598228 0.2590718 0.74461886] [0.74598228 0.2409282 0.24461886] [0.25401772 0.2409282 0.25538114] [0.24598228 0.7409282 0.24461886] [0.75401772 0.7409282 0.25538114] [0.67201414 0.22542612 0.88857729] [0.32798586 0.22542612 0.61142271] [0.17201414 0.72542612 0.88857729] [0.82798586 0.72542612 0.61142271] [0.32798586 0.77457388 0.11142271] [0.67201414 0.77457388 0.38857729] [0.82798586 0.27457388 0.11142271] [0.17201414 0.27457388 0.38857729] [0.69602272 0.09185614 0.7686205 ] [0.30397728 0.09185614 0.7313795 ] [0.19602272 0.59185614 0.7686205 ] [0.80397728 0.59185614 0.7313795 ] [0.30397728 0.90814386 0.2313795 ] [0.69602272 0.90814386 0.2686205 ] [0.80397728 0.40814386 0.2313795 ] [0.19602272 0.40814386 0.2686205 ] [0.55219511 0.09714938 0.59883929] [0.44780489 0.09714938 0.90116071] [0.05219511 0.59714938 0.59883929] [0.94780489 0.59714938 0.90116071] [0.44780489 0.90285062 0.40116071] [0.55219511 0.90285062 0.09883929] [0.94780489 0.40285062 0.40116071] [0.05219511 0.40285062 0.09883929] [0.22911837 0.8765192 0.60012803] [0.77088163 0.8765192 0.89987197] [0.72911837 0.3765192 0.60012803] [0.27088163 0.3765192 0.89987197] [0.77088163 0.1234808 0.39987197] [0.22911837 0.1234808 0.10012803] [0.27088163 0.6234808 0.39987197] [0.72911837 0.6234808 0.10012803] [0.53649602 0.742242 0.8095865 ] [0.46350398 0.742242 0.6904135 ] [0.03649602 0.242242 0.8095865 ] [0.96350398 0.242242 0.6904135 ] [0.46350398 0.257758 0.1904135 ] [0.53649602 0.257758 0.3095865 ] [0.96350398 0.757758 0.1904135 ] [0.03649602 0.757758 0.3095865 ] [0.47631154 0.65579836 0.49858945] [0.52368846 0.65579836 0.00141055] [0.97631154 0.15579836 0.49858945] [0.02368846 0.15579836 0.00141055] [0.52368846 0.34420164 0.50141055] [0.47631154 0.34420164 0.99858945] [0.02368846 0.84420164 0.50141055] [0.97631154 0.84420164 0.99858945] [0.60327258 0.67638494 0.68083813] [0.39672742 0.67638494 0.81916187] [0.10327258 0.17638494 0.68083813] [0.89672742 0.17638494 0.81916187] [0.39672742 0.32361506 0.31916187] [0.60327258 0.32361506 0.18083813] [0.89672742 0.82361506 0.31916187] [0.10327258 0.82361506 0.18083813] [0.56568043 0.61261687 0.49406655] [0.43431957 0.61261687 0.00593345] [0.06568043 0.11261687 0.49406655] [0.93431957 0.11261687 0.00593345] [0.43431957 0.38738313 0.50593345] [0.56568043 0.38738313 0.99406655] [0.93431957 0.88738313 0.50593345] [0.06568043 0.88738313 0.99406655] [0.4459931 0.89317741 0.6428821 ] [0.5540069 0.89317741 0.8571179 ] [0.9459931 0.39317741 0.6428821 ] [0.0540069 0.39317741 0.8571179 ] [0.5540069 0.10682259 0.3571179 ] [0.4459931 0.10682259 0.1428821 ] [0.0540069 0.60682259 0.3571179 ] [0.9459931 0.60682259 0.1428821 ] [0.66751596 0.78492369 0.62876335] [0.33248404 0.78492369 0.87123665] [0.16751596 0.28492369 0.62876335] [0.83248404 0.28492369 0.87123665] [0.33248404 0.21507631 0.37123665] [0.66751596 0.21507631 0.12876335] [0.83248404 0.71507631 0.37123665] [0.16751596 0.71507631 0.12876335] [0.63606251 0.91394165 0.74366809] [0.36393749 0.91394165 0.75633191] [0.13606251 0.41394165 0.74366809] [0.86393749 0.41394165 0.75633191] [0.36393749 0.08605835 0.25633191] [0.63606251 0.08605835 0.24366809] [0.86393749 0.58605835 0.25633191] [0.13606251 0.58605835 0.24366809] [0.63827738 0.04407505 0.60709985] [0.36172262 0.04407505 0.89290015] [0.13827738 0.54407505 0.60709985] [0.86172262 0.54407505 0.89290015] [0.36172262 0.95592495 0.39290015] [0.63827738 0.95592495 0.10709985] [0.86172262 0.45592495 0.39290015] [0.13827738 0.45592495 0.10709985]] cellpar = Cell([[25.948764710487627, 2.511713906982474e-19, -0.19816641808991], [1.563057314588734e-19, 15.074698468258488, 2.855042789723358e-18], [0.6841388486146698, 1.880873182679529e-18, 10.137520726435268]]) forces = [[-1.03631162e-28 -9.99456963e-09 -1.89290181e-27] [-1.02991475e-28 -9.99456963e-09 -1.89290669e-27] [ 1.02351789e-28 9.99456963e-09 1.89291158e-27] [ 1.03631162e-28 9.99456963e-09 1.89290181e-27] [-7.99227163e-10 7.58885139e-09 -3.48139785e-10] [ 7.99227163e-10 7.58885139e-09 3.48139785e-10] [-7.99227163e-10 7.58885139e-09 -3.48139785e-10] [ 7.99227163e-10 7.58885139e-09 3.48139785e-10] [ 7.99227163e-10 -7.58885139e-09 3.48139785e-10] [-7.99227163e-10 -7.58885139e-09 -3.48139785e-10] [ 7.99227163e-10 -7.58885139e-09 3.48139785e-10] [-7.99227163e-10 -7.58885139e-09 -3.48139785e-10] [ 7.39045879e-10 -4.43718196e-09 8.05145500e-10] [-7.39045879e-10 -4.43718196e-09 -8.05145500e-10] [ 7.39045879e-10 -4.43718196e-09 8.05145500e-10] [-7.39045879e-10 -4.43718196e-09 -8.05145500e-10] [-7.39045879e-10 4.43718196e-09 -8.05145500e-10] [ 7.39045879e-10 4.43718196e-09 8.05145500e-10] [-7.39045879e-10 4.43718196e-09 -8.05145500e-10] [ 7.39045879e-10 4.43718196e-09 8.05145500e-10] [ 3.27305306e-09 -3.84840185e-09 -6.95877029e-10] [-3.27305306e-09 -3.84840185e-09 6.95877029e-10] [ 3.27305306e-09 -3.84840185e-09 -6.95877029e-10] [-3.27305306e-09 -3.84840185e-09 6.95877029e-10] [-3.27305306e-09 3.84840185e-09 6.95877029e-10] [ 3.27305306e-09 3.84840185e-09 -6.95877029e-10] [-3.27305306e-09 3.84840185e-09 6.95877029e-10] [ 3.27305306e-09 3.84840185e-09 -6.95877029e-10] [ 4.04088961e-09 -9.39734697e-10 2.08856033e-09] [-4.04088961e-09 -9.39734697e-10 -2.08856033e-09] [ 4.04088961e-09 -9.39734697e-10 2.08856033e-09] [-4.04088961e-09 -9.39734697e-10 -2.08856033e-09] [-4.04088961e-09 9.39734697e-10 -2.08856033e-09] [ 4.04088961e-09 9.39734697e-10 2.08856033e-09] [-4.04088961e-09 9.39734697e-10 -2.08856033e-09] [ 4.04088961e-09 9.39734697e-10 2.08856033e-09] [-6.88750318e-10 1.00344325e-09 7.15429976e-12] [ 6.88750318e-10 1.00344325e-09 -7.15429976e-12] [-6.88750318e-10 1.00344325e-09 7.15429976e-12] [ 6.88750318e-10 1.00344325e-09 -7.15429976e-12] [ 6.88750318e-10 -1.00344325e-09 -7.15429976e-12] [-6.88750318e-10 -1.00344325e-09 7.15429976e-12] [ 6.88750318e-10 -1.00344325e-09 -7.15429976e-12] [-6.88750318e-10 -1.00344325e-09 7.15429976e-12] [ 1.86439376e-09 -3.83181388e-09 2.02577997e-09] [-1.86439376e-09 -3.83181388e-09 -2.02577997e-09] [ 1.86439376e-09 -3.83181388e-09 2.02577997e-09] [-1.86439376e-09 -3.83181388e-09 -2.02577997e-09] [-1.86439376e-09 3.83181388e-09 -2.02577997e-09] [ 1.86439376e-09 3.83181388e-09 2.02577997e-09] [-1.86439376e-09 3.83181388e-09 -2.02577997e-09] [ 1.86439376e-09 3.83181388e-09 2.02577997e-09] [-2.28035148e-10 -7.38073173e-09 1.37455570e-09] [ 2.28035148e-10 -7.38073173e-09 -1.37455570e-09] [-2.28035148e-10 -7.38073173e-09 1.37455570e-09] [ 2.28035148e-10 -7.38073173e-09 -1.37455570e-09] [ 2.28035148e-10 7.38073173e-09 -1.37455570e-09] [-2.28035148e-10 7.38073173e-09 1.37455570e-09] [ 2.28035148e-10 7.38073173e-09 -1.37455570e-09] [-2.28035148e-10 7.38073173e-09 1.37455570e-09] [ 3.25017525e-10 -5.42254564e-10 2.83222488e-10] [-3.25017525e-10 -5.42254564e-10 -2.83222488e-10] [ 3.25017525e-10 -5.42254564e-10 2.83222488e-10] [-3.25017525e-10 -5.42254564e-10 -2.83222488e-10] [-3.25017525e-10 5.42254564e-10 -2.83222488e-10] [ 3.25017525e-10 5.42254564e-10 2.83222488e-10] [-3.25017525e-10 5.42254564e-10 -2.83222488e-10] [ 3.25017525e-10 5.42254564e-10 2.83222488e-10] [-5.90506059e-09 -3.52849699e-09 3.29894481e-10] [ 5.90506059e-09 -3.52849699e-09 -3.29894481e-10] [-5.90506059e-09 -3.52849699e-09 3.29894481e-10] [ 5.90506059e-09 -3.52849699e-09 -3.29894481e-10] [ 5.90506059e-09 3.52849699e-09 -3.29894481e-10] [-5.90506059e-09 3.52849699e-09 3.29894481e-10] [ 5.90506059e-09 3.52849699e-09 -3.29894481e-10] [-5.90506059e-09 3.52849699e-09 3.29894481e-10] [ 2.79767096e-09 4.53840343e-09 3.47992036e-10] [-2.79767096e-09 4.53840343e-09 -3.47992036e-10] [ 2.79767096e-09 4.53840343e-09 3.47992036e-10] [-2.79767096e-09 4.53840343e-09 -3.47992036e-10] [-2.79767096e-09 -4.53840343e-09 -3.47992036e-10] [ 2.79767096e-09 -4.53840343e-09 3.47992036e-10] [-2.79767096e-09 -4.53840343e-09 -3.47992036e-10] [ 2.79767096e-09 -4.53840343e-09 3.47992036e-10] [ 7.53602274e-09 8.19945698e-10 -5.99477360e-09] [-7.53602274e-09 8.19945698e-10 5.99477360e-09] [ 7.53602274e-09 8.19945698e-10 -5.99477360e-09] [-7.53602274e-09 8.19945698e-10 5.99477360e-09] [-7.53602274e-09 -8.19945698e-10 5.99477360e-09] [ 7.53602274e-09 -8.19945698e-10 -5.99477360e-09] [-7.53602274e-09 -8.19945698e-10 5.99477360e-09] [ 7.53602274e-09 -8.19945698e-10 -5.99477360e-09] [ 7.92571435e-09 1.64261262e-09 -2.86620118e-09] [-7.92571435e-09 1.64261262e-09 2.86620118e-09] [ 7.92571435e-09 1.64261262e-09 -2.86620118e-09] [-7.92571435e-09 1.64261262e-09 2.86620118e-09] [-7.92571435e-09 -1.64261262e-09 2.86620118e-09] [ 7.92571435e-09 -1.64261262e-09 -2.86620118e-09] [-7.92571435e-09 -1.64261262e-09 2.86620118e-09] [ 7.92571435e-09 -1.64261262e-09 -2.86620118e-09] [ 4.01459776e-10 -3.60609544e-09 1.21656509e-09] [-4.01459776e-10 -3.60609544e-09 -1.21656509e-09] [ 4.01459776e-10 -3.60609544e-09 1.21656509e-09] [-4.01459776e-10 -3.60609544e-09 -1.21656509e-09] [-4.01459776e-10 3.60609544e-09 -1.21656509e-09] [ 4.01459776e-10 3.60609544e-09 1.21656509e-09] [-4.01459776e-10 3.60609544e-09 -1.21656509e-09] [ 4.01459776e-10 3.60609544e-09 1.21656509e-09] [-2.71440153e-09 -2.40876303e-10 -5.86270546e-09] [ 2.71440153e-09 -2.40876303e-10 5.86270546e-09] [-2.71440153e-09 -2.40876303e-10 -5.86270546e-09] [ 2.71440153e-09 -2.40876303e-10 5.86270546e-09] [ 2.71440153e-09 2.40876303e-10 5.86270546e-09] [-2.71440153e-09 2.40876303e-10 -5.86270546e-09] [ 2.71440153e-09 2.40876303e-10 5.86270546e-09] [-2.71440153e-09 2.40876303e-10 -5.86270546e-09] [ 3.53025208e-09 3.17002925e-10 9.63862562e-10] [-3.53025208e-09 3.17002925e-10 -9.63862562e-10] [ 3.53025208e-09 3.17002925e-10 9.63862562e-10] [-3.53025208e-09 3.17002925e-10 -9.63862562e-10] [-3.53025208e-09 -3.17002925e-10 -9.63862562e-10] [ 3.53025208e-09 -3.17002925e-10 9.63862562e-10] [-3.53025208e-09 -3.17002925e-10 -9.63862562e-10] [ 3.53025208e-09 -3.17002925e-10 9.63862562e-10] [ 2.40708028e-10 -1.25882092e-09 -1.36772526e-09] [-2.40708028e-10 -1.25882092e-09 1.36772526e-09] [ 2.40708028e-10 -1.25882092e-09 -1.36772526e-09] [-2.40708028e-10 -1.25882092e-09 1.36772526e-09] [-2.40708028e-10 1.25882092e-09 1.36772526e-09] [ 2.40708028e-10 1.25882092e-09 -1.36772526e-09] [-2.40708028e-10 1.25882092e-09 1.36772526e-09] [ 2.40708028e-10 1.25882092e-09 -1.36772526e-09] [-7.93815348e-10 -9.51913386e-10 4.74073106e-09] [ 7.93815348e-10 -9.51913386e-10 -4.74073106e-09] [-7.93815348e-10 -9.51913386e-10 4.74073106e-09] [ 7.93815348e-10 -9.51913386e-10 -4.74073106e-09] [ 7.93815348e-10 9.51913386e-10 -4.74073106e-09] [-7.93815348e-10 9.51913386e-10 4.74073106e-09] [ 7.93815348e-10 9.51913386e-10 -4.74073106e-09] [-7.93815348e-10 9.51913386e-10 4.74073106e-09] [ 5.89099307e-09 1.94632186e-09 -7.77939702e-10] [-5.89099307e-09 1.94632186e-09 7.77939702e-10] [ 5.89099307e-09 1.94632186e-09 -7.77939702e-10] [-5.89099307e-09 1.94632186e-09 7.77939702e-10] [-5.89099307e-09 -1.94632186e-09 7.77939702e-10] [ 5.89099307e-09 -1.94632186e-09 -7.77939702e-10] [-5.89099307e-09 -1.94632186e-09 7.77939702e-10] [ 5.89099307e-09 -1.94632186e-09 -7.77939702e-10] [ 4.35920382e-09 1.02412171e-09 -2.69281118e-09] [-4.35920382e-09 1.02412171e-09 2.69281118e-09] [ 4.35920382e-09 1.02412171e-09 -2.69281118e-09] [-4.35920382e-09 1.02412171e-09 2.69281118e-09] [-4.35920382e-09 -1.02412171e-09 2.69281118e-09] [ 4.35920382e-09 -1.02412171e-09 -2.69281118e-09] [-4.35920382e-09 -1.02412171e-09 2.69281118e-09] [ 4.35920382e-09 -1.02412171e-09 -2.69281118e-09] [ 7.19919658e-09 3.68834709e-09 7.57126248e-10] [-7.19919658e-09 3.68834709e-09 -7.57126248e-10] [ 7.19919658e-09 3.68834709e-09 7.57126248e-10] [-7.19919658e-09 3.68834709e-09 -7.57126248e-10] [-7.19919658e-09 -3.68834709e-09 -7.57126248e-10] [ 7.19919658e-09 -3.68834709e-09 7.57126248e-10] [-7.19919658e-09 -3.68834709e-09 -7.57126248e-10] [ 7.19919658e-09 -3.68834709e-09 7.57126248e-10]] stress = [ 8.13442417e-12 4.09339496e-11 1.23974349e-11 -2.44110624e-31 2.31079209e-11 5.94085406e-32] energy per atom = -4.349647591541376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0