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 15:17:06 -707.461107 1.156828 BFGS: 1 15:17:06 -708.395982 0.892123 BFGS: 2 15:17:07 -709.765453 0.733705 BFGS: 3 15:17:07 -710.076428 0.738450 BFGS: 4 15:17:07 -710.583648 0.731118 BFGS: 5 15:17:07 -710.794186 0.715193 BFGS: 6 15:17:07 -710.899766 0.702784 BFGS: 7 15:17:07 -711.003199 0.691027 BFGS: 8 15:17:08 -711.069059 0.686816 BFGS: 9 15:17:08 -711.133216 0.684550 BFGS: 10 15:17:08 -711.191291 0.681472 BFGS: 11 15:17:08 -711.247339 0.676847 BFGS: 12 15:17:08 -711.302029 0.670935 BFGS: 13 15:17:09 -711.355290 0.664086 BFGS: 14 15:17:09 -711.406992 0.656567 BFGS: 15 15:17:09 -711.457085 0.648570 BFGS: 16 15:17:10 -711.505594 0.640223 BFGS: 17 15:17:10 -711.552592 0.631618 BFGS: 18 15:17:10 -711.598174 0.622817 BFGS: 19 15:17:11 -711.642439 0.613865 BFGS: 20 15:17:11 -711.685482 0.604794 BFGS: 21 15:17:12 -711.727387 0.595627 BFGS: 22 15:17:12 -711.768230 0.586383 BFGS: 23 15:17:12 -711.808072 0.577076 BFGS: 24 15:17:13 -711.846964 0.567714 BFGS: 25 15:17:13 -711.884950 0.558308 BFGS: 26 15:17:14 -711.922064 0.548864 BFGS: 27 15:17:14 -711.958334 0.539387 BFGS: 28 15:17:14 -711.993784 0.529880 BFGS: 29 15:17:15 -712.028431 0.520349 BFGS: 30 15:17:15 -712.062292 0.510794 BFGS: 31 15:17:16 -712.095381 0.501219 BFGS: 32 15:17:16 -712.127709 0.491624 BFGS: 33 15:17:16 -712.159287 0.482012 BFGS: 34 15:17:17 -712.190125 0.472384 BFGS: 35 15:17:18 -712.220233 0.462739 BFGS: 36 15:17:18 -712.249621 0.453079 BFGS: 37 15:17:18 -712.278298 0.443404 BFGS: 38 15:17:19 -712.306276 0.433715 BFGS: 39 15:17:19 -712.333564 0.424011 BFGS: 40 15:17:19 -712.360175 0.414293 BFGS: 41 15:17:20 -712.386120 0.404561 BFGS: 42 15:17:20 -712.411413 0.394815 BFGS: 43 15:17:20 -712.436065 0.385055 BFGS: 44 15:17:21 -712.460091 0.375282 BFGS: 45 15:17:21 -712.483506 0.365494 BFGS: 46 15:17:21 -712.506324 0.355694 BFGS: 47 15:17:22 -712.528560 0.345880 BFGS: 48 15:17:22 -712.550230 0.336053 BFGS: 49 15:17:22 -712.571349 0.326213 BFGS: 50 15:17:23 -712.591934 0.316362 BFGS: 51 15:17:23 -712.612001 0.306498 BFGS: 52 15:17:23 -712.631566 0.296623 BFGS: 53 15:17:23 -712.650645 0.286738 BFGS: 54 15:17:24 -712.669254 0.276843 BFGS: 55 15:17:24 -712.687411 0.266940 BFGS: 56 15:17:25 -712.705129 0.257028 BFGS: 57 15:17:25 -712.722426 0.247110 BFGS: 58 15:17:25 -712.739315 0.237187 BFGS: 59 15:17:25 -712.755813 0.227260 BFGS: 60 15:17:26 -712.771933 0.217331 BFGS: 61 15:17:26 -712.787690 0.207403 BFGS: 62 15:17:26 -712.803096 0.197478 BFGS: 63 15:17:27 -712.818166 0.199825 BFGS: 64 15:17:27 -712.832911 0.204646 BFGS: 65 15:17:27 -712.847343 0.209370 BFGS: 66 15:17:28 -712.861474 0.213993 BFGS: 67 15:17:28 -712.875314 0.218506 BFGS: 68 15:17:28 -712.888874 0.222901 BFGS: 69 15:17:29 -712.902164 0.227167 BFGS: 70 15:17:29 -712.915194 0.231292 BFGS: 71 15:17:29 -712.927976 0.235260 BFGS: 72 15:17:30 -712.940519 0.239053 BFGS: 73 15:17:30 -712.952837 0.242645 BFGS: 74 15:17:30 -712.964944 0.246005 BFGS: 75 15:17:31 -712.976861 0.249089 BFGS: 76 15:17:31 -712.988616 0.251837 BFGS: 77 15:17:31 -713.000252 0.254156 BFGS: 78 15:17:31 -713.011844 0.255898 BFGS: 79 15:17:32 -713.023534 0.256783 BFGS: 80 15:17:32 -713.035643 0.256171 BFGS: 81 15:17:32 -713.049026 0.251588 BFGS: 82 15:17:33 -713.057739 0.244698 BFGS: 83 15:17:33 -713.068643 0.233955 BFGS: 84 15:17:33 -713.075778 0.225926 BFGS: 85 15:17:34 -713.081565 0.218620 BFGS: 86 15:17:34 -713.086598 0.211132 BFGS: 87 15:17:34 -713.091654 0.202147 BFGS: 88 15:17:34 -713.096669 0.196195 BFGS: 89 15:17:35 -713.107173 0.188495 BFGS: 90 15:17:35 -713.116702 0.184222 BFGS: 91 15:17:35 -713.124405 0.182005 BFGS: 92 15:17:36 -713.131431 0.180521 BFGS: 93 15:17:36 -713.138078 0.179291 BFGS: 94 15:17:36 -713.144465 0.178074 BFGS: 95 15:17:36 -713.150662 0.176730 BFGS: 96 15:17:37 -713.156719 0.175168 BFGS: 97 15:17:37 -713.162677 0.173322 BFGS: 98 15:17:38 -713.168579 0.171141 BFGS: 99 15:17:38 -713.174462 0.168582 BFGS: 100 15:17:38 -713.180367 0.165603 BFGS: 101 15:17:38 -713.186333 0.162158 BFGS: 102 15:17:39 -713.192400 0.158198 BFGS: 103 15:17:39 -713.198608 0.153665 BFGS: 104 15:17:39 -713.204580 0.148849 BFGS: 105 15:17:39 -713.210363 0.143781 BFGS: 106 15:17:40 -713.216011 0.138471 BFGS: 107 15:17:40 -713.221569 0.132928 BFGS: 108 15:17:40 -713.227064 0.127163 BFGS: 109 15:17:40 -713.232517 0.121184 BFGS: 110 15:17:41 -713.237938 0.114999 BFGS: 111 15:17:41 -713.243329 0.108616 BFGS: 112 15:17:41 -713.248686 0.102039 BFGS: 113 15:17:41 -713.254000 0.095276 BFGS: 114 15:17:42 -713.259258 0.088330 BFGS: 115 15:17:42 -713.264442 0.081206 BFGS: 116 15:17:42 -713.269530 0.073907 BFGS: 117 15:17:42 -713.274501 0.066436 BFGS: 118 15:17:43 -713.279330 0.058795 BFGS: 119 15:17:43 -713.283996 0.053322 BFGS: 120 15:17:43 -713.288484 0.053977 BFGS: 121 15:17:43 -713.292793 0.054149 BFGS: 122 15:17:44 -713.296960 0.053628 BFGS: 123 15:17:44 -713.301120 0.051991 BFGS: 124 15:17:44 -713.305733 0.048139 BFGS: 125 15:17:44 -713.310012 0.042756 BFGS: 126 15:17:45 -713.316942 0.044592 BFGS: 127 15:17:45 -713.322646 0.038603 BFGS: 128 15:17:45 -713.326297 0.030486 BFGS: 129 15:17:45 -713.328294 0.031917 BFGS: 130 15:17:46 -713.329982 0.029577 BFGS: 131 15:17:46 -713.331376 0.025006 BFGS: 132 15:17:46 -713.332372 0.020986 BFGS: 133 15:17:46 -713.333117 0.022554 BFGS: 134 15:17:47 -713.333700 0.023441 BFGS: 135 15:17:47 -713.334197 0.026310 BFGS: 136 15:17:47 -713.334928 0.029486 BFGS: 137 15:17:47 -713.335872 0.031783 BFGS: 138 15:17:48 -713.336496 0.030838 BFGS: 139 15:17:48 -713.336749 0.028228 BFGS: 140 15:17:48 -713.336879 0.026060 BFGS: 141 15:17:48 -713.337040 0.023749 BFGS: 142 15:17:49 -713.337240 0.021887 BFGS: 143 15:17:49 -713.337398 0.021716 BFGS: 144 15:17:49 -713.337481 0.022777 BFGS: 145 15:17:49 -713.337543 0.023894 BFGS: 146 15:17:50 -713.337645 0.025139 BFGS: 147 15:17:50 -713.337825 0.026066 BFGS: 148 15:17:50 -713.338067 0.025569 BFGS: 149 15:17:50 -713.338276 0.023280 BFGS: 150 15:17:51 -713.338411 0.020687 BFGS: 151 15:17:51 -713.338531 0.018514 BFGS: 152 15:17:51 -713.338723 0.016133 BFGS: 153 15:17:51 -713.339036 0.013762 BFGS: 154 15:17:51 -713.339450 0.017817 BFGS: 155 15:17:51 -713.339857 0.020098 BFGS: 156 15:17:52 -713.340200 0.017041 BFGS: 157 15:17:52 -713.340512 0.012784 BFGS: 158 15:17:52 -713.340824 0.013067 BFGS: 159 15:17:52 -713.341112 0.014423 BFGS: 160 15:17:52 -713.341354 0.013525 BFGS: 161 15:17:53 -713.341558 0.010044 BFGS: 162 15:17:53 -713.341728 0.006516 BFGS: 163 15:17:53 -713.341850 0.009287 BFGS: 164 15:17:53 -713.341926 0.009091 BFGS: 165 15:17:53 -713.341980 0.006794 BFGS: 166 15:17:54 -713.342023 0.003656 BFGS: 167 15:17:54 -713.342052 0.005308 BFGS: 168 15:17:54 -713.342070 0.005165 BFGS: 169 15:17:54 -713.342084 0.003794 BFGS: 170 15:17:55 -713.342099 0.002197 BFGS: 171 15:17:55 -713.342114 0.002487 BFGS: 172 15:17:55 -713.342124 0.002238 BFGS: 173 15:17:55 -713.342132 0.002273 BFGS: 174 15:17:56 -713.342138 0.002280 BFGS: 175 15:17:56 -713.342144 0.002219 BFGS: 176 15:17:56 -713.342150 0.002111 BFGS: 177 15:17:56 -713.342154 0.002017 BFGS: 178 15:17:57 -713.342158 0.001983 BFGS: 179 15:17:57 -713.342160 0.002009 BFGS: 180 15:17:57 -713.342161 0.002056 BFGS: 181 15:17:57 -713.342162 0.002089 BFGS: 182 15:17:57 -713.342163 0.002079 BFGS: 183 15:17:58 -713.342164 0.002026 BFGS: 184 15:17:58 -713.342164 0.001956 BFGS: 185 15:17:58 -713.342165 0.001890 BFGS: 186 15:17:58 -713.342166 0.001832 BFGS: 187 15:17:59 -713.342167 0.001788 BFGS: 188 15:17:59 -713.342169 0.001758 BFGS: 189 15:17:59 -713.342170 0.001737 BFGS: 190 15:17:59 -713.342173 0.001698 BFGS: 191 15:17:59 -713.342176 0.001598 BFGS: 192 15:18:00 -713.342181 0.001468 BFGS: 193 15:18:00 -713.342185 0.001659 BFGS: 194 15:18:00 -713.342189 0.001527 BFGS: 195 15:18:00 -713.342192 0.001216 BFGS: 196 15:18:00 -713.342195 0.001133 BFGS: 197 15:18:01 -713.342197 0.001183 BFGS: 198 15:18:01 -713.342200 0.001274 BFGS: 199 15:18:01 -713.342201 0.000892 BFGS: 200 15:18:01 -713.342203 0.000729 BFGS: 201 15:18:01 -713.342204 0.000531 BFGS: 202 15:18:01 -713.342204 0.000465 BFGS: 203 15:18:02 -713.342205 0.000317 BFGS: 204 15:18:02 -713.342205 0.000254 BFGS: 205 15:18:02 -713.342205 0.000214 BFGS: 206 15:18:02 -713.342205 0.000207 BFGS: 207 15:18:03 -713.342205 0.000168 BFGS: 208 15:18:03 -713.342205 0.000117 BFGS: 209 15:18:03 -713.342205 0.000096 BFGS: 210 15:18:03 -713.342205 0.000074 BFGS: 211 15:18:03 -713.342205 0.000046 BFGS: 212 15:18:04 -713.342205 0.000031 BFGS: 213 15:18:04 -713.342205 0.000023 BFGS: 214 15:18:04 -713.342205 0.000017 BFGS: 215 15:18:04 -713.342205 0.000009 BFGS: 216 15:18:04 -713.342205 0.000007 BFGS: 217 15:18:05 -713.342205 0.000005 BFGS: 218 15:18:05 -713.342205 0.000004 BFGS: 219 15:18:05 -713.342205 0.000003 BFGS: 220 15:18:05 -713.342205 0.000002 BFGS: 221 15:18:05 -713.342205 0.000001 BFGS: 222 15:18:06 -713.342205 0.000001 BFGS: 223 15:18:06 -713.342205 0.000001 BFGS: 224 15:18:06 -713.342205 0.000001 BFGS: 225 15:18:06 -713.342205 0.000000 BFGS: 226 15:18:06 -713.342205 0.000000 BFGS: 227 15:18:06 -713.342205 0.000000 BFGS: 228 15:18:07 -713.342205 0.000000 BFGS: 229 15:18:07 -713.342205 0.000000 BFGS: 230 15:18:07 -713.342205 0.000000 BFGS: 231 15:18:07 -713.342205 0.000000 BFGS: 232 15:18:07 -713.342205 0.000000 BFGS: 233 15:18:07 -713.342205 0.000000 BFGS: 234 15:18:08 -713.342205 0.000000 BFGS: 235 15:18:08 -713.342205 0.000000 BFGS: 236 15:18:08 -713.342205 0.000000 BFGS: 237 15:18:08 -713.342205 0.000000 BFGS: 238 15:18:08 -713.342205 0.000000 BFGS: 239 15:18:08 -713.342205 0.000000 BFGS: 240 15:18:09 -713.342205 0.000000 BFGS: 241 15:18:09 -713.342205 0.000000 BFGS: 242 15:18:09 -713.342205 0.000000 BFGS: 243 15:18:09 -713.342205 0.000000 BFGS: 244 15:18:09 -713.342205 0.000000 Minimization converged after 244 steps. Maximum force component: 9.99462853798483e-09 eV/Angstrom Maximum stress component: 4.093325738704011e-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 ] [0. 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([[25.948764710487612, 3.841659622033205e-19, -0.1981664180902109], [2.3514753084647243e-19, 15.074698468258479, 4.595830770527157e-19], [0.6841388486147876, 3.20277250896794e-19, 10.137520726435259]]) forces = [[-1.61021918e-28 -9.99462854e-09 -3.04667653e-28] [-1.61038784e-28 -9.99462854e-09 -3.04917562e-28] [ 1.61021918e-28 9.99462854e-09 3.04667653e-28] [ 1.61021918e-28 9.99462854e-09 3.04667653e-28] [-7.99230991e-10 7.58884596e-09 -3.48168950e-10] [ 7.99230991e-10 7.58884596e-09 3.48168950e-10] [-7.99230991e-10 7.58884596e-09 -3.48168950e-10] [ 7.99230991e-10 7.58884596e-09 3.48168950e-10] [ 7.99230991e-10 -7.58884596e-09 3.48168950e-10] [-7.99230991e-10 -7.58884596e-09 -3.48168950e-10] [ 7.99230991e-10 -7.58884596e-09 3.48168950e-10] [-7.99230991e-10 -7.58884596e-09 -3.48168950e-10] [ 7.39047155e-10 -4.43719474e-09 8.05187623e-10] [-7.39047155e-10 -4.43719474e-09 -8.05187623e-10] [ 7.39047155e-10 -4.43719474e-09 8.05187623e-10] [-7.39047155e-10 -4.43719474e-09 -8.05187623e-10] [-7.39047155e-10 4.43719474e-09 -8.05187623e-10] [ 7.39047155e-10 4.43719474e-09 8.05187623e-10] [-7.39047155e-10 4.43719474e-09 -8.05187623e-10] [ 7.39047155e-10 4.43719474e-09 8.05187623e-10] [ 3.27305983e-09 -3.84843478e-09 -6.95888997e-10] [-3.27305983e-09 -3.84843478e-09 6.95888997e-10] [ 3.27305983e-09 -3.84843478e-09 -6.95888997e-10] [-3.27305983e-09 -3.84843478e-09 6.95888997e-10] [-3.27305983e-09 3.84843478e-09 6.95888997e-10] [ 3.27305983e-09 3.84843478e-09 -6.95888997e-10] [-3.27305983e-09 3.84843478e-09 6.95888997e-10] [ 3.27305983e-09 3.84843478e-09 -6.95888997e-10] [ 4.04091838e-09 -9.39781488e-10 2.08854325e-09] [-4.04091838e-09 -9.39781488e-10 -2.08854325e-09] [ 4.04091838e-09 -9.39781488e-10 2.08854325e-09] [-4.04091838e-09 -9.39781488e-10 -2.08854325e-09] [-4.04091838e-09 9.39781488e-10 -2.08854325e-09] [ 4.04091838e-09 9.39781488e-10 2.08854325e-09] [-4.04091838e-09 9.39781488e-10 -2.08854325e-09] [ 4.04091838e-09 9.39781488e-10 2.08854325e-09] [-6.88681964e-10 1.00342895e-09 7.17258707e-12] [ 6.88681964e-10 1.00342895e-09 -7.17258707e-12] [-6.88681964e-10 1.00342895e-09 7.17258707e-12] [ 6.88681964e-10 1.00342895e-09 -7.17258707e-12] [ 6.88681964e-10 -1.00342895e-09 -7.17258707e-12] [-6.88681964e-10 -1.00342895e-09 7.17258707e-12] [ 6.88681964e-10 -1.00342895e-09 -7.17258707e-12] [-6.88681964e-10 -1.00342895e-09 7.17258707e-12] [ 1.86441094e-09 -3.83180641e-09 2.02579328e-09] [-1.86441094e-09 -3.83180641e-09 -2.02579328e-09] [ 1.86441094e-09 -3.83180641e-09 2.02579328e-09] [-1.86441094e-09 -3.83180641e-09 -2.02579328e-09] [-1.86441094e-09 3.83180641e-09 -2.02579328e-09] [ 1.86441094e-09 3.83180641e-09 2.02579328e-09] [-1.86441094e-09 3.83180641e-09 -2.02579328e-09] [ 1.86441094e-09 3.83180641e-09 2.02579328e-09] [-2.28046910e-10 -7.38072416e-09 1.37454779e-09] [ 2.28046910e-10 -7.38072416e-09 -1.37454779e-09] [-2.28046910e-10 -7.38072416e-09 1.37454779e-09] [ 2.28046910e-10 -7.38072416e-09 -1.37454779e-09] [ 2.28046910e-10 7.38072416e-09 -1.37454779e-09] [-2.28046910e-10 7.38072416e-09 1.37454779e-09] [ 2.28046910e-10 7.38072416e-09 -1.37454779e-09] [-2.28046910e-10 7.38072416e-09 1.37454779e-09] [ 3.25042210e-10 -5.42242520e-10 2.83214859e-10] [-3.25042210e-10 -5.42242520e-10 -2.83214859e-10] [ 3.25042210e-10 -5.42242520e-10 2.83214859e-10] [-3.25042210e-10 -5.42242520e-10 -2.83214859e-10] [-3.25042210e-10 5.42242520e-10 -2.83214859e-10] [ 3.25042210e-10 5.42242520e-10 2.83214859e-10] [-3.25042210e-10 5.42242520e-10 -2.83214859e-10] [ 3.25042210e-10 5.42242520e-10 2.83214859e-10] [-5.90508987e-09 -3.52848722e-09 3.29915937e-10] [ 5.90508987e-09 -3.52848722e-09 -3.29915937e-10] [-5.90508987e-09 -3.52848722e-09 3.29915937e-10] [ 5.90508987e-09 -3.52848722e-09 -3.29915937e-10] [ 5.90508987e-09 3.52848722e-09 -3.29915937e-10] [-5.90508987e-09 3.52848722e-09 3.29915937e-10] [ 5.90508987e-09 3.52848722e-09 -3.29915937e-10] [-5.90508987e-09 3.52848722e-09 3.29915937e-10] [ 2.79767747e-09 4.53844538e-09 3.47981052e-10] [-2.79767747e-09 4.53844538e-09 -3.47981052e-10] [ 2.79767747e-09 4.53844538e-09 3.47981052e-10] [-2.79767747e-09 4.53844538e-09 -3.47981052e-10] [-2.79767747e-09 -4.53844538e-09 -3.47981052e-10] [ 2.79767747e-09 -4.53844538e-09 3.47981052e-10] [-2.79767747e-09 -4.53844538e-09 -3.47981052e-10] [ 2.79767747e-09 -4.53844538e-09 3.47981052e-10] [ 7.53604878e-09 8.19956342e-10 -5.99479276e-09] [-7.53604878e-09 8.19956342e-10 5.99479276e-09] [ 7.53604878e-09 8.19956342e-10 -5.99479276e-09] [-7.53604878e-09 8.19956342e-10 5.99479276e-09] [-7.53604878e-09 -8.19956342e-10 5.99479276e-09] [ 7.53604878e-09 -8.19956342e-10 -5.99479276e-09] [-7.53604878e-09 -8.19956342e-10 5.99479276e-09] [ 7.53604878e-09 -8.19956342e-10 -5.99479276e-09] [ 7.92568784e-09 1.64261333e-09 -2.86622219e-09] [-7.92568784e-09 1.64261333e-09 2.86622219e-09] [ 7.92568784e-09 1.64261333e-09 -2.86622219e-09] [-7.92568784e-09 1.64261333e-09 2.86622219e-09] [-7.92568784e-09 -1.64261333e-09 2.86622219e-09] [ 7.92568784e-09 -1.64261333e-09 -2.86622219e-09] [-7.92568784e-09 -1.64261333e-09 2.86622219e-09] [ 7.92568784e-09 -1.64261333e-09 -2.86622219e-09] [ 4.01529179e-10 -3.60610806e-09 1.21656639e-09] [-4.01529179e-10 -3.60610806e-09 -1.21656639e-09] [ 4.01529179e-10 -3.60610806e-09 1.21656639e-09] [-4.01529179e-10 -3.60610806e-09 -1.21656639e-09] [-4.01529179e-10 3.60610806e-09 -1.21656639e-09] [ 4.01529179e-10 3.60610806e-09 1.21656639e-09] [-4.01529179e-10 3.60610806e-09 -1.21656639e-09] [ 4.01529179e-10 3.60610806e-09 1.21656639e-09] [-2.71446667e-09 -2.40884632e-10 -5.86271387e-09] [ 2.71446667e-09 -2.40884632e-10 5.86271387e-09] [-2.71446667e-09 -2.40884632e-10 -5.86271387e-09] [ 2.71446667e-09 -2.40884632e-10 5.86271387e-09] [ 2.71446667e-09 2.40884632e-10 5.86271387e-09] [-2.71446667e-09 2.40884632e-10 -5.86271387e-09] [ 2.71446667e-09 2.40884632e-10 5.86271387e-09] [-2.71446667e-09 2.40884632e-10 -5.86271387e-09] [ 3.53029128e-09 3.17005008e-10 9.63836170e-10] [-3.53029128e-09 3.17005008e-10 -9.63836170e-10] [ 3.53029128e-09 3.17005008e-10 9.63836170e-10] [-3.53029128e-09 3.17005008e-10 -9.63836170e-10] [-3.53029128e-09 -3.17005008e-10 -9.63836170e-10] [ 3.53029128e-09 -3.17005008e-10 9.63836170e-10] [-3.53029128e-09 -3.17005008e-10 -9.63836170e-10] [ 3.53029128e-09 -3.17005008e-10 9.63836170e-10] [ 2.40740846e-10 -1.25879029e-09 -1.36773309e-09] [-2.40740846e-10 -1.25879029e-09 1.36773309e-09] [ 2.40740846e-10 -1.25879029e-09 -1.36773309e-09] [-2.40740846e-10 -1.25879029e-09 1.36773309e-09] [-2.40740846e-10 1.25879029e-09 1.36773309e-09] [ 2.40740846e-10 1.25879029e-09 -1.36773309e-09] [-2.40740846e-10 1.25879029e-09 1.36773309e-09] [ 2.40740846e-10 1.25879029e-09 -1.36773309e-09] [-7.93842703e-10 -9.51996260e-10 4.74072840e-09] [ 7.93842703e-10 -9.51996260e-10 -4.74072840e-09] [-7.93842703e-10 -9.51996260e-10 4.74072840e-09] [ 7.93842703e-10 -9.51996260e-10 -4.74072840e-09] [ 7.93842703e-10 9.51996260e-10 -4.74072840e-09] [-7.93842703e-10 9.51996260e-10 4.74072840e-09] [ 7.93842703e-10 9.51996260e-10 -4.74072840e-09] [-7.93842703e-10 9.51996260e-10 4.74072840e-09] [ 5.89103763e-09 1.94628174e-09 -7.77966469e-10] [-5.89103763e-09 1.94628174e-09 7.77966469e-10] [ 5.89103763e-09 1.94628174e-09 -7.77966469e-10] [-5.89103763e-09 1.94628174e-09 7.77966469e-10] [-5.89103763e-09 -1.94628174e-09 7.77966469e-10] [ 5.89103763e-09 -1.94628174e-09 -7.77966469e-10] [-5.89103763e-09 -1.94628174e-09 7.77966469e-10] [ 5.89103763e-09 -1.94628174e-09 -7.77966469e-10] [ 4.35928179e-09 1.02410090e-09 -2.69282434e-09] [-4.35928179e-09 1.02410090e-09 2.69282434e-09] [ 4.35928179e-09 1.02410090e-09 -2.69282434e-09] [-4.35928179e-09 1.02410090e-09 2.69282434e-09] [-4.35928179e-09 -1.02410090e-09 2.69282434e-09] [ 4.35928179e-09 -1.02410090e-09 -2.69282434e-09] [-4.35928179e-09 -1.02410090e-09 2.69282434e-09] [ 4.35928179e-09 -1.02410090e-09 -2.69282434e-09] [ 7.19923368e-09 3.68840619e-09 7.57115104e-10] [-7.19923368e-09 3.68840619e-09 -7.57115104e-10] [ 7.19923368e-09 3.68840619e-09 7.57115104e-10] [-7.19923368e-09 3.68840619e-09 -7.57115104e-10] [-7.19923368e-09 -3.68840619e-09 -7.57115104e-10] [ 7.19923368e-09 -3.68840619e-09 7.57115104e-10] [-7.19923368e-09 -3.68840619e-09 -7.57115104e-10] [ 7.19923368e-09 -3.68840619e-09 7.57115104e-10]] stress = [ 8.13349828e-12 4.09332574e-11 1.23972435e-11 -3.67242740e-31 2.31079836e-11 8.93854634e-32] energy per atom = -4.349647591541382 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0