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: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_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 15:17:04 -731.113186 0.793460 BFGS: 1 15:17:04 -731.283385 0.649909 BFGS: 2 15:17:05 -731.631822 0.391159 BFGS: 3 15:17:05 -731.673078 0.390581 BFGS: 4 15:17:05 -731.835979 0.384697 BFGS: 5 15:17:06 -731.903883 0.379597 BFGS: 6 15:17:06 -731.959322 0.371501 BFGS: 7 15:17:06 -732.016823 0.361434 BFGS: 8 15:17:07 -732.070363 0.352737 BFGS: 9 15:17:07 -732.106839 0.346035 BFGS: 10 15:17:07 -732.145507 0.339513 BFGS: 11 15:17:08 -732.187365 0.333346 BFGS: 12 15:17:08 -732.229119 0.327594 BFGS: 13 15:17:08 -732.270359 0.321817 BFGS: 14 15:17:08 -732.310310 0.315825 BFGS: 15 15:17:09 -732.348543 0.309559 BFGS: 16 15:17:09 -732.384936 0.303028 BFGS: 17 15:17:09 -732.419532 0.296261 BFGS: 18 15:17:09 -732.452440 0.289288 BFGS: 19 15:17:10 -732.483792 0.282143 BFGS: 20 15:17:10 -732.513626 0.274790 BFGS: 21 15:17:10 -732.542820 0.267484 BFGS: 22 15:17:10 -732.571115 0.260108 BFGS: 23 15:17:11 -732.598203 0.252577 BFGS: 24 15:17:11 -732.624210 0.244931 BFGS: 25 15:17:11 -732.649233 0.237184 BFGS: 26 15:17:12 -732.673375 0.229353 BFGS: 27 15:17:12 -732.696728 0.221454 BFGS: 28 15:17:12 -732.719378 0.213498 BFGS: 29 15:17:12 -732.741394 0.205497 BFGS: 30 15:17:13 -732.762840 0.197465 BFGS: 31 15:17:13 -732.783729 0.189012 BFGS: 32 15:17:14 -732.804255 0.180084 BFGS: 33 15:17:14 -732.824661 0.171050 BFGS: 34 15:17:14 -732.844777 0.161946 BFGS: 35 15:17:14 -732.864533 0.152781 BFGS: 36 15:17:15 -732.883907 0.143566 BFGS: 37 15:17:15 -732.902889 0.134310 BFGS: 38 15:17:15 -732.921463 0.125026 BFGS: 39 15:17:15 -732.939613 0.115723 BFGS: 40 15:17:15 -732.957314 0.106410 BFGS: 41 15:17:16 -732.974536 0.097673 BFGS: 42 15:17:16 -732.991249 0.097942 BFGS: 43 15:17:16 -733.007420 0.099134 BFGS: 44 15:17:16 -733.023028 0.097343 BFGS: 45 15:17:16 -733.038089 0.091474 BFGS: 46 15:17:17 -733.052736 0.079307 BFGS: 47 15:17:17 -733.067682 0.081159 BFGS: 48 15:17:18 -733.079213 0.081833 BFGS: 49 15:17:18 -733.092339 0.072819 BFGS: 50 15:17:18 -733.104866 0.063336 BFGS: 51 15:17:18 -733.113024 0.067529 BFGS: 52 15:17:18 -733.120028 0.064358 BFGS: 53 15:17:19 -733.128281 0.051438 BFGS: 54 15:17:19 -733.134022 0.045829 BFGS: 55 15:17:19 -733.138860 0.040524 BFGS: 56 15:17:19 -733.142802 0.036174 BFGS: 57 15:17:19 -733.145802 0.032861 BFGS: 58 15:17:20 -733.147554 0.034055 BFGS: 59 15:17:20 -733.150074 0.033644 BFGS: 60 15:17:20 -733.152044 0.028703 BFGS: 61 15:17:20 -733.153038 0.024579 BFGS: 62 15:17:21 -733.153585 0.026056 BFGS: 63 15:17:21 -733.154211 0.026624 BFGS: 64 15:17:21 -733.154958 0.025782 BFGS: 65 15:17:21 -733.155560 0.024132 BFGS: 66 15:17:22 -733.155917 0.026759 BFGS: 67 15:17:22 -733.156189 0.028106 BFGS: 68 15:17:22 -733.156519 0.028373 BFGS: 69 15:17:22 -733.156901 0.027290 BFGS: 70 15:17:22 -733.157254 0.025360 BFGS: 71 15:17:23 -733.157553 0.023710 BFGS: 72 15:17:23 -733.157856 0.022889 BFGS: 73 15:17:23 -733.158212 0.023126 BFGS: 74 15:17:23 -733.158603 0.024387 BFGS: 75 15:17:24 -733.158978 0.025916 BFGS: 76 15:17:24 -733.159311 0.026719 BFGS: 77 15:17:24 -733.159611 0.026295 BFGS: 78 15:17:24 -733.159896 0.024745 BFGS: 79 15:17:25 -733.160191 0.022547 BFGS: 80 15:17:25 -733.160536 0.020211 BFGS: 81 15:17:25 -733.160967 0.018252 BFGS: 82 15:17:26 -733.161478 0.017466 BFGS: 83 15:17:26 -733.162013 0.021980 BFGS: 84 15:17:26 -733.162521 0.018910 BFGS: 85 15:17:27 -733.162993 0.018728 BFGS: 86 15:17:27 -733.163439 0.018193 BFGS: 87 15:17:27 -733.163882 0.020076 BFGS: 88 15:17:27 -733.164361 0.023836 BFGS: 89 15:17:27 -733.164922 0.022120 BFGS: 90 15:17:28 -733.165573 0.017303 BFGS: 91 15:17:28 -733.166259 0.020229 BFGS: 92 15:17:28 -733.166916 0.022578 BFGS: 93 15:17:28 -733.167548 0.019050 BFGS: 94 15:17:29 -733.168184 0.015810 BFGS: 95 15:17:29 -733.168789 0.016744 BFGS: 96 15:17:29 -733.169270 0.016159 BFGS: 97 15:17:29 -733.169589 0.011784 BFGS: 98 15:17:29 -733.169785 0.009261 BFGS: 99 15:17:30 -733.169908 0.006959 BFGS: 100 15:17:30 -733.169993 0.007049 BFGS: 101 15:17:30 -733.170059 0.006006 BFGS: 102 15:17:30 -733.170114 0.005363 BFGS: 103 15:17:30 -733.170159 0.005074 BFGS: 104 15:17:30 -733.170190 0.004566 BFGS: 105 15:17:31 -733.170212 0.003449 BFGS: 106 15:17:31 -733.170228 0.002982 BFGS: 107 15:17:31 -733.170240 0.002305 BFGS: 108 15:17:31 -733.170250 0.002695 BFGS: 109 15:17:31 -733.170257 0.002306 BFGS: 110 15:17:32 -733.170263 0.001486 BFGS: 111 15:17:32 -733.170267 0.001869 BFGS: 112 15:17:32 -733.170270 0.002193 BFGS: 113 15:17:32 -733.170273 0.001749 BFGS: 114 15:17:32 -733.170276 0.001220 BFGS: 115 15:17:33 -733.170278 0.001181 BFGS: 116 15:17:33 -733.170280 0.001044 BFGS: 117 15:17:33 -733.170281 0.000893 BFGS: 118 15:17:33 -733.170282 0.000559 BFGS: 119 15:17:34 -733.170282 0.000518 BFGS: 120 15:17:34 -733.170283 0.000483 BFGS: 121 15:17:34 -733.170283 0.000469 BFGS: 122 15:17:34 -733.170283 0.000480 BFGS: 123 15:17:35 -733.170283 0.000509 BFGS: 124 15:17:35 -733.170283 0.000540 BFGS: 125 15:17:35 -733.170284 0.000555 BFGS: 126 15:17:35 -733.170284 0.000548 BFGS: 127 15:17:36 -733.170284 0.000528 BFGS: 128 15:17:36 -733.170284 0.000509 BFGS: 129 15:17:36 -733.170284 0.000491 BFGS: 130 15:17:37 -733.170284 0.000481 BFGS: 131 15:17:37 -733.170284 0.000485 BFGS: 132 15:17:37 -733.170284 0.000499 BFGS: 133 15:17:37 -733.170284 0.000517 BFGS: 134 15:17:38 -733.170284 0.000527 BFGS: 135 15:17:38 -733.170284 0.000515 BFGS: 136 15:17:38 -733.170285 0.000476 BFGS: 137 15:17:38 -733.170285 0.000423 BFGS: 138 15:17:39 -733.170285 0.000467 BFGS: 139 15:17:39 -733.170285 0.000404 BFGS: 140 15:17:39 -733.170286 0.000330 BFGS: 141 15:17:39 -733.170286 0.000325 BFGS: 142 15:17:40 -733.170286 0.000335 BFGS: 143 15:17:40 -733.170286 0.000316 BFGS: 144 15:17:40 -733.170286 0.000351 BFGS: 145 15:17:40 -733.170287 0.000403 BFGS: 146 15:17:40 -733.170287 0.000358 BFGS: 147 15:17:40 -733.170287 0.000277 BFGS: 148 15:17:41 -733.170287 0.000196 BFGS: 149 15:17:41 -733.170287 0.000220 BFGS: 150 15:17:41 -733.170287 0.000214 BFGS: 151 15:17:41 -733.170288 0.000197 BFGS: 152 15:17:42 -733.170288 0.000218 BFGS: 153 15:17:42 -733.170288 0.000258 BFGS: 154 15:17:42 -733.170288 0.000256 BFGS: 155 15:17:42 -733.170288 0.000192 BFGS: 156 15:17:42 -733.170288 0.000119 BFGS: 157 15:17:42 -733.170288 0.000119 BFGS: 158 15:17:43 -733.170288 0.000116 BFGS: 159 15:17:43 -733.170288 0.000093 BFGS: 160 15:17:43 -733.170288 0.000071 BFGS: 161 15:17:44 -733.170288 0.000055 BFGS: 162 15:17:45 -733.170288 0.000044 BFGS: 163 15:17:45 -733.170288 0.000048 BFGS: 164 15:17:45 -733.170288 0.000050 BFGS: 165 15:17:46 -733.170288 0.000050 BFGS: 166 15:17:46 -733.170288 0.000049 BFGS: 167 15:17:46 -733.170288 0.000047 BFGS: 168 15:17:46 -733.170288 0.000046 BFGS: 169 15:17:47 -733.170288 0.000046 BFGS: 170 15:17:47 -733.170288 0.000046 BFGS: 171 15:17:47 -733.170288 0.000047 BFGS: 172 15:17:47 -733.170288 0.000048 BFGS: 173 15:17:48 -733.170288 0.000048 BFGS: 174 15:17:48 -733.170288 0.000047 BFGS: 175 15:17:48 -733.170288 0.000045 BFGS: 176 15:17:48 -733.170288 0.000043 BFGS: 177 15:17:49 -733.170288 0.000040 BFGS: 178 15:17:49 -733.170288 0.000038 BFGS: 179 15:17:49 -733.170288 0.000037 BFGS: 180 15:17:49 -733.170288 0.000036 BFGS: 181 15:17:50 -733.170288 0.000036 BFGS: 182 15:17:50 -733.170288 0.000037 BFGS: 183 15:17:50 -733.170288 0.000040 BFGS: 184 15:17:50 -733.170288 0.000052 BFGS: 185 15:17:51 -733.170288 0.000053 BFGS: 186 15:17:51 -733.170288 0.000039 BFGS: 187 15:17:51 -733.170288 0.000036 BFGS: 188 15:17:51 -733.170288 0.000029 BFGS: 189 15:17:51 -733.170288 0.000025 BFGS: 190 15:17:52 -733.170288 0.000018 BFGS: 191 15:17:52 -733.170288 0.000012 BFGS: 192 15:17:52 -733.170288 0.000013 BFGS: 193 15:17:52 -733.170288 0.000013 BFGS: 194 15:17:52 -733.170288 0.000011 BFGS: 195 15:17:53 -733.170288 0.000008 BFGS: 196 15:17:53 -733.170288 0.000006 BFGS: 197 15:17:53 -733.170288 0.000005 BFGS: 198 15:17:53 -733.170288 0.000003 BFGS: 199 15:17:53 -733.170288 0.000002 BFGS: 200 15:17:53 -733.170288 0.000002 BFGS: 201 15:17:53 -733.170288 0.000002 BFGS: 202 15:17:53 -733.170288 0.000002 BFGS: 203 15:17:54 -733.170288 0.000001 BFGS: 204 15:17:54 -733.170288 0.000001 BFGS: 205 15:17:54 -733.170288 0.000001 BFGS: 206 15:17:54 -733.170288 0.000001 BFGS: 207 15:17:54 -733.170288 0.000000 BFGS: 208 15:17:54 -733.170288 0.000000 BFGS: 209 15:17:54 -733.170288 0.000000 BFGS: 210 15:17:55 -733.170288 0.000000 BFGS: 211 15:17:55 -733.170288 0.000000 BFGS: 212 15:17:55 -733.170288 0.000000 BFGS: 213 15:17:55 -733.170288 0.000000 BFGS: 214 15:17:55 -733.170288 0.000000 BFGS: 215 15:17:55 -733.170288 0.000000 BFGS: 216 15:17:56 -733.170288 0.000000 BFGS: 217 15:17:56 -733.170288 0.000000 BFGS: 218 15:17:56 -733.170288 0.000000 BFGS: 219 15:17:56 -733.170288 0.000000 BFGS: 220 15:17:56 -733.170288 0.000000 BFGS: 221 15:17:56 -733.170288 0.000000 BFGS: 222 15:17:56 -733.170288 0.000000 BFGS: 223 15:17:57 -733.170288 0.000000 BFGS: 224 15:17:57 -733.170288 0.000000 BFGS: 225 15:17:57 -733.170288 0.000000 BFGS: 226 15:17:58 -733.170288 0.000000 BFGS: 227 15:17:58 -733.170288 0.000000 BFGS: 228 15:17:58 -733.170288 0.000000 BFGS: 229 15:17:58 -733.170288 0.000000 BFGS: 230 15:17:58 -733.170288 0.000000 BFGS: 231 15:17:59 -733.170288 0.000000 BFGS: 232 15:17:59 -733.170288 0.000000 BFGS: 233 15:17:59 -733.170288 0.000000 BFGS: 234 15:17:59 -733.170288 0.000000 BFGS: 235 15:17:59 -733.170288 0.000000 BFGS: 236 15:17:59 -733.170288 0.000000 BFGS: 237 15:18:00 -733.170288 0.000000 Minimization converged after 237 steps. Maximum force component: 9.38876667727536e-09 eV/Angstrom Maximum stress component: 4.54007519523323e-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. 0.49887461 0.25 ] [0.5 0.99887461 0.25 ] [0. 0.50112539 0.75 ] [0.5 0.00112539 0.75 ] [0.3132805 0.96184779 0.60749764] [0.6867195 0.96184779 0.89250236] [0.8132805 0.46184779 0.60749764] [0.1867195 0.46184779 0.89250236] [0.6867195 0.03815221 0.39250236] [0.3132805 0.03815221 0.10749764] [0.1867195 0.53815221 0.39250236] [0.8132805 0.53815221 0.10749764] [0.14820429 0.06817835 0.7968172 ] [0.85179571 0.06817835 0.7031828 ] [0.64820429 0.56817835 0.7968172 ] [0.35179571 0.56817835 0.7031828 ] [0.85179571 0.93182165 0.2031828 ] [0.14820429 0.93182165 0.2968172 ] [0.35179571 0.43182165 0.2031828 ] [0.64820429 0.43182165 0.2968172 ] [0.14928629 0.93538516 0.6706554 ] [0.85071371 0.93538516 0.8293446 ] [0.64928629 0.43538516 0.6706554 ] [0.35071371 0.43538516 0.8293446 ] [0.85071371 0.06461484 0.3293446 ] [0.14928629 0.06461484 0.1706554 ] [0.35071371 0.56461484 0.3293446 ] [0.64928629 0.56461484 0.1706554 ] [0.09173995 0.9587145 0.49289561] [0.90826005 0.9587145 0.00710439] [0.59173995 0.4587145 0.49289561] [0.40826005 0.4587145 0.00710439] [0.90826005 0.0412855 0.50710439] [0.09173995 0.0412855 0.99289561] [0.40826005 0.5412855 0.50710439] [0.59173995 0.5412855 0.99289561] [0.60856215 0.31786625 0.7994577 ] [0.39143785 0.31786625 0.7005423 ] [0.10856215 0.81786625 0.7994577 ] [0.89143785 0.81786625 0.7005423 ] [0.39143785 0.68213375 0.2005423 ] [0.60856215 0.68213375 0.2994577 ] [0.89143785 0.18213375 0.2005423 ] [0.10856215 0.18213375 0.2994577 ] [0.54045978 0.24823592 0.68128788] [0.45954022 0.24823592 0.81871212] [0.04045978 0.74823592 0.68128788] [0.95954022 0.74823592 0.81871212] [0.45954022 0.75176408 0.31871212] [0.54045978 0.75176408 0.18128788] [0.95954022 0.25176408 0.31871212] [0.04045978 0.25176408 0.18128788] [0.77144069 0.13338722 0.64277896] [0.22855931 0.13338722 0.85722104] [0.27144069 0.63338722 0.64277896] [0.72855931 0.63338722 0.85722104] [0.22855931 0.86661278 0.35722104] [0.77144069 0.86661278 0.14277896] [0.72855931 0.36661278 0.35722104] [0.27144069 0.36661278 0.14277896] [0.25780948 0.77278105 0.75062776] [0.74219052 0.77278105 0.74937224] [0.75780948 0.27278105 0.75062776] [0.24219052 0.27278105 0.74937224] [0.74219052 0.22721895 0.24937224] [0.25780948 0.22721895 0.25062776] [0.24219052 0.72721895 0.24937224] [0.75780948 0.72721895 0.25062776] [0.67688761 0.22614671 0.87377433] [0.32311239 0.22614671 0.62622567] [0.17688761 0.72614671 0.87377433] [0.82311239 0.72614671 0.62622567] [0.32311239 0.77385329 0.12622567] [0.67688761 0.77385329 0.37377433] [0.82311239 0.27385329 0.12622567] [0.17688761 0.27385329 0.37377433] [0.69178163 0.09108707 0.76386789] [0.30821837 0.09108707 0.73613211] [0.19178163 0.59108707 0.76386789] [0.80821837 0.59108707 0.73613211] [0.30821837 0.90891293 0.23613211] [0.69178163 0.90891293 0.26386789] [0.80821837 0.40891293 0.23613211] [0.19178163 0.40891293 0.26386789] [0.55262229 0.09923233 0.60156101] [0.44737771 0.09923233 0.89843899] [0.05262229 0.59923233 0.60156101] [0.94737771 0.59923233 0.89843899] [0.44737771 0.90076767 0.39843899] [0.55262229 0.90076767 0.10156101] [0.94737771 0.40076767 0.39843899] [0.05262229 0.40076767 0.10156101] [0.23490229 0.88314998 0.59532919] [0.76509771 0.88314998 0.90467081] [0.73490229 0.38314998 0.59532919] [0.26509771 0.38314998 0.90467081] [0.76509771 0.11685002 0.40467081] [0.23490229 0.11685002 0.09532919] [0.26509771 0.61685002 0.40467081] [0.73490229 0.61685002 0.09532919] [0.53713835 0.74421255 0.81198111] [0.46286165 0.74421255 0.68801889] [0.03713835 0.24421255 0.81198111] [0.96286165 0.24421255 0.68801889] [0.46286165 0.25578745 0.18801889] [0.53713835 0.25578745 0.31198111] [0.96286165 0.75578745 0.18801889] [0.03713835 0.75578745 0.31198111] [0.47544835 0.65225152 0.49654647] [0.52455165 0.65225152 0.00345353] [0.97544835 0.15225152 0.49654647] [0.02455165 0.15225152 0.00345353] [0.52455165 0.34774848 0.50345353] [0.47544835 0.34774848 0.99654647] [0.02455165 0.84774848 0.50345353] [0.97544835 0.84774848 0.99654647] [0.60558698 0.67788619 0.67570536] [0.39441302 0.67788619 0.82429464] [0.10558698 0.17788619 0.67570536] [0.89441302 0.17788619 0.82429464] [0.39441302 0.32211381 0.32429464] [0.60558698 0.32211381 0.17570536] [0.89441302 0.82211381 0.32429464] [0.10558698 0.82211381 0.17570536] [0.56634797 0.61041805 0.49027293] [0.43365203 0.61041805 0.00972707] [0.06634797 0.11041805 0.49027293] [0.93365203 0.11041805 0.00972707] [0.43365203 0.38958195 0.50972707] [0.56634797 0.38958195 0.99027293] [0.93365203 0.88958195 0.50972707] [0.06634797 0.88958195 0.99027293] [0.45006016 0.8941233 0.63947322] [0.54993984 0.8941233 0.86052678] [0.95006016 0.3941233 0.63947322] [0.04993984 0.3941233 0.86052678] [0.54993984 0.1058767 0.36052678] [0.45006016 0.1058767 0.13947322] [0.04993984 0.6058767 0.36052678] [0.95006016 0.6058767 0.13947322] [0.66940131 0.78393494 0.61492759] [0.33059869 0.78393494 0.88507241] [0.16940131 0.28393494 0.61492759] [0.83059869 0.28393494 0.88507241] [0.33059869 0.21606506 0.38507241] [0.66940131 0.21606506 0.11492759] [0.83059869 0.71606506 0.38507241] [0.16940131 0.71606506 0.11492759] [0.63034723 0.9032599 0.72909326] [0.36965277 0.9032599 0.77090674] [0.13034723 0.4032599 0.72909326] [0.86965277 0.4032599 0.77090674] [0.36965277 0.0967401 0.27090674] [0.63034723 0.0967401 0.22909326] [0.86965277 0.5967401 0.27090674] [0.13034723 0.5967401 0.22909326] [0.6361749 0.03694383 0.60214248] [0.3638251 0.03694383 0.89785752] [0.1361749 0.53694383 0.60214248] [0.8638251 0.53694383 0.89785752] [0.3638251 0.96305617 0.39785752] [0.6361749 0.96305617 0.10214248] [0.8638251 0.46305617 0.39785752] [0.1361749 0.46305617 0.10214248]] cellpar = Cell([[25.131584261012414, -2.2575564815984798e-20, -0.07231043687436081], [-1.177775061312295e-20, 15.069839645088788, -1.1191566995982871e-18], [0.7087743425401224, -7.293265009802216e-19, 9.726449431407845]]) forces = [[ 3.14437306e-30 -4.02328078e-09 2.98787628e-28] [ 3.29925840e-30 -4.02328078e-09 2.98787183e-28] [-3.07448251e-30 4.02328078e-09 -2.97828526e-28] [-3.07448251e-30 4.02328078e-09 -2.97828526e-28] [-1.16377277e-09 1.51561754e-09 -2.79169280e-09] [ 1.16377277e-09 1.51561754e-09 2.79169280e-09] [-1.16377277e-09 1.51561754e-09 -2.79169280e-09] [ 1.16377277e-09 1.51561754e-09 2.79169280e-09] [ 1.16377277e-09 -1.51561754e-09 2.79169280e-09] [-1.16377277e-09 -1.51561754e-09 -2.79169280e-09] [ 1.16377277e-09 -1.51561754e-09 2.79169280e-09] [-1.16377277e-09 -1.51561754e-09 -2.79169280e-09] [-5.27684985e-10 -4.12066684e-10 -1.89372929e-09] [ 5.27684985e-10 -4.12066684e-10 1.89372929e-09] [-5.27684985e-10 -4.12066684e-10 -1.89372929e-09] [ 5.27684985e-10 -4.12066684e-10 1.89372929e-09] [ 5.27684985e-10 4.12066684e-10 1.89372929e-09] [-5.27684985e-10 4.12066684e-10 -1.89372929e-09] [ 5.27684985e-10 4.12066684e-10 1.89372929e-09] [-5.27684985e-10 4.12066684e-10 -1.89372929e-09] [-3.48079251e-10 -1.29334336e-09 3.63070914e-09] [ 3.48079251e-10 -1.29334336e-09 -3.63070914e-09] [-3.48079251e-10 -1.29334336e-09 3.63070914e-09] [ 3.48079251e-10 -1.29334336e-09 -3.63070914e-09] [ 3.48079251e-10 1.29334336e-09 -3.63070914e-09] [-3.48079251e-10 1.29334336e-09 3.63070914e-09] [ 3.48079251e-10 1.29334336e-09 -3.63070914e-09] [-3.48079251e-10 1.29334336e-09 3.63070914e-09] [ 3.88853877e-09 7.80448213e-09 1.00322801e-09] [-3.88853877e-09 7.80448213e-09 -1.00322801e-09] [ 3.88853877e-09 7.80448213e-09 1.00322801e-09] [-3.88853877e-09 7.80448213e-09 -1.00322801e-09] [-3.88853877e-09 -7.80448213e-09 -1.00322801e-09] [ 3.88853877e-09 -7.80448213e-09 1.00322801e-09] [-3.88853877e-09 -7.80448213e-09 -1.00322801e-09] [ 3.88853877e-09 -7.80448213e-09 1.00322801e-09] [-1.75362746e-09 -3.30524569e-09 1.60142555e-09] [ 1.75362746e-09 -3.30524569e-09 -1.60142555e-09] [-1.75362746e-09 -3.30524569e-09 1.60142555e-09] [ 1.75362746e-09 -3.30524569e-09 -1.60142555e-09] [ 1.75362746e-09 3.30524569e-09 -1.60142555e-09] [-1.75362746e-09 3.30524569e-09 1.60142555e-09] [ 1.75362746e-09 3.30524569e-09 -1.60142555e-09] [-1.75362746e-09 3.30524569e-09 1.60142555e-09] [ 4.53639786e-10 -4.04081422e-09 -1.45112647e-09] [-4.53639786e-10 -4.04081422e-09 1.45112647e-09] [ 4.53639786e-10 -4.04081422e-09 -1.45112647e-09] [-4.53639786e-10 -4.04081422e-09 1.45112647e-09] [-4.53639786e-10 4.04081422e-09 1.45112647e-09] [ 4.53639786e-10 4.04081422e-09 -1.45112647e-09] [-4.53639786e-10 4.04081422e-09 1.45112647e-09] [ 4.53639786e-10 4.04081422e-09 -1.45112647e-09] [-2.56162029e-09 -6.28358688e-09 1.65676781e-09] [ 2.56162029e-09 -6.28358688e-09 -1.65676781e-09] [-2.56162029e-09 -6.28358688e-09 1.65676781e-09] [ 2.56162029e-09 -6.28358688e-09 -1.65676781e-09] [ 2.56162029e-09 6.28358688e-09 -1.65676781e-09] [-2.56162029e-09 6.28358688e-09 1.65676781e-09] [ 2.56162029e-09 6.28358688e-09 -1.65676781e-09] [-2.56162029e-09 6.28358688e-09 1.65676781e-09] [ 5.97651125e-09 -2.04543460e-09 -5.68988308e-09] [-5.97651125e-09 -2.04543460e-09 5.68988308e-09] [ 5.97651125e-09 -2.04543460e-09 -5.68988308e-09] [-5.97651125e-09 -2.04543460e-09 5.68988308e-09] [-5.97651125e-09 2.04543460e-09 5.68988308e-09] [ 5.97651125e-09 2.04543460e-09 -5.68988308e-09] [-5.97651125e-09 2.04543460e-09 5.68988308e-09] [ 5.97651125e-09 2.04543460e-09 -5.68988308e-09] [ 4.65131489e-09 2.90948028e-09 -1.39140860e-09] [-4.65131489e-09 2.90948028e-09 1.39140860e-09] [ 4.65131489e-09 2.90948028e-09 -1.39140860e-09] [-4.65131489e-09 2.90948028e-09 1.39140860e-09] [-4.65131489e-09 -2.90948028e-09 1.39140860e-09] [ 4.65131489e-09 -2.90948028e-09 -1.39140860e-09] [-4.65131489e-09 -2.90948028e-09 1.39140860e-09] [ 4.65131489e-09 -2.90948028e-09 -1.39140860e-09] [-2.63393935e-09 6.25239072e-10 1.24677610e-09] [ 2.63393935e-09 6.25239072e-10 -1.24677610e-09] [-2.63393935e-09 6.25239072e-10 1.24677610e-09] [ 2.63393935e-09 6.25239072e-10 -1.24677610e-09] [ 2.63393935e-09 -6.25239072e-10 -1.24677610e-09] [-2.63393935e-09 -6.25239072e-10 1.24677610e-09] [ 2.63393935e-09 -6.25239072e-10 -1.24677610e-09] [-2.63393935e-09 -6.25239072e-10 1.24677610e-09] [-1.54208660e-09 -2.08503574e-09 -7.06934892e-09] [ 1.54208660e-09 -2.08503574e-09 7.06934892e-09] [-1.54208660e-09 -2.08503574e-09 -7.06934892e-09] [ 1.54208660e-09 -2.08503574e-09 7.06934892e-09] [ 1.54208660e-09 2.08503574e-09 7.06934892e-09] [-1.54208660e-09 2.08503574e-09 -7.06934892e-09] [ 1.54208660e-09 2.08503574e-09 7.06934892e-09] [-1.54208660e-09 2.08503574e-09 -7.06934892e-09] [-3.83254347e-10 -1.28191545e-11 -1.03264417e-09] [ 3.83254347e-10 -1.28191545e-11 1.03264417e-09] [-3.83254347e-10 -1.28191545e-11 -1.03264417e-09] [ 3.83254347e-10 -1.28191545e-11 1.03264417e-09] [ 3.83254347e-10 1.28191545e-11 1.03264417e-09] [-3.83254347e-10 1.28191545e-11 -1.03264417e-09] [ 3.83254347e-10 1.28191545e-11 1.03264417e-09] [-3.83254347e-10 1.28191545e-11 -1.03264417e-09] [ 6.42121977e-10 -2.72960759e-10 -7.23770422e-10] [-6.42121977e-10 -2.72960759e-10 7.23770422e-10] [ 6.42121977e-10 -2.72960759e-10 -7.23770422e-10] [-6.42121977e-10 -2.72960759e-10 7.23770422e-10] [-6.42121977e-10 2.72960759e-10 7.23770422e-10] [ 6.42121977e-10 2.72960759e-10 -7.23770422e-10] [-6.42121977e-10 2.72960759e-10 7.23770422e-10] [ 6.42121977e-10 2.72960759e-10 -7.23770422e-10] [-9.38876668e-09 -1.04247544e-09 5.27690669e-10] [ 9.38876668e-09 -1.04247544e-09 -5.27690669e-10] [-9.38876668e-09 -1.04247544e-09 5.27690669e-10] [ 9.38876668e-09 -1.04247544e-09 -5.27690669e-10] [ 9.38876668e-09 1.04247544e-09 -5.27690669e-10] [-9.38876668e-09 1.04247544e-09 5.27690669e-10] [ 9.38876668e-09 1.04247544e-09 -5.27690669e-10] [-9.38876668e-09 1.04247544e-09 5.27690669e-10] [-5.16564811e-10 3.15363688e-09 -1.29101279e-09] [ 5.16564811e-10 3.15363688e-09 1.29101279e-09] [-5.16564811e-10 3.15363688e-09 -1.29101279e-09] [ 5.16564811e-10 3.15363688e-09 1.29101279e-09] [ 5.16564811e-10 -3.15363688e-09 1.29101279e-09] [-5.16564811e-10 -3.15363688e-09 -1.29101279e-09] [ 5.16564811e-10 -3.15363688e-09 1.29101279e-09] [-5.16564811e-10 -3.15363688e-09 -1.29101279e-09] [-6.62364644e-09 7.30280674e-09 1.88901719e-09] [ 6.62364644e-09 7.30280674e-09 -1.88901719e-09] [-6.62364644e-09 7.30280674e-09 1.88901719e-09] [ 6.62364644e-09 7.30280674e-09 -1.88901719e-09] [ 6.62364644e-09 -7.30280674e-09 -1.88901719e-09] [-6.62364644e-09 -7.30280674e-09 1.88901719e-09] [ 6.62364644e-09 -7.30280674e-09 -1.88901719e-09] [-6.62364644e-09 -7.30280674e-09 1.88901719e-09] [ 3.33271688e-09 -5.36011941e-11 5.30605173e-09] [-3.33271688e-09 -5.36011941e-11 -5.30605173e-09] [ 3.33271688e-09 -5.36011941e-11 5.30605173e-09] [-3.33271688e-09 -5.36011941e-11 -5.30605173e-09] [-3.33271688e-09 5.36011941e-11 -5.30605173e-09] [ 3.33271688e-09 5.36011941e-11 5.30605173e-09] [-3.33271688e-09 5.36011941e-11 -5.30605173e-09] [ 3.33271688e-09 5.36011941e-11 5.30605173e-09] [-1.07250295e-09 3.65493321e-09 -1.48703329e-09] [ 1.07250295e-09 3.65493321e-09 1.48703329e-09] [-1.07250295e-09 3.65493321e-09 -1.48703329e-09] [ 1.07250295e-09 3.65493321e-09 1.48703329e-09] [ 1.07250295e-09 -3.65493321e-09 1.48703329e-09] [-1.07250295e-09 -3.65493321e-09 -1.48703329e-09] [ 1.07250295e-09 -3.65493321e-09 1.48703329e-09] [-1.07250295e-09 -3.65493321e-09 -1.48703329e-09] [-7.94408719e-10 2.60008625e-09 9.66441601e-10] [ 7.94408719e-10 2.60008625e-09 -9.66441601e-10] [-7.94408719e-10 2.60008625e-09 9.66441601e-10] [ 7.94408719e-10 2.60008625e-09 -9.66441601e-10] [ 7.94408719e-10 -2.60008625e-09 -9.66441601e-10] [-7.94408719e-10 -2.60008625e-09 9.66441601e-10] [ 7.94408719e-10 -2.60008625e-09 -9.66441601e-10] [-7.94408719e-10 -2.60008625e-09 9.66441601e-10] [ 1.23766281e-10 1.48955049e-10 5.16100689e-10] [-1.23766281e-10 1.48955049e-10 -5.16100689e-10] [ 1.23766281e-10 1.48955049e-10 5.16100689e-10] [-1.23766281e-10 1.48955049e-10 -5.16100689e-10] [-1.23766281e-10 -1.48955049e-10 -5.16100689e-10] [ 1.23766281e-10 -1.48955049e-10 5.16100689e-10] [-1.23766281e-10 -1.48955049e-10 -5.16100689e-10] [ 1.23766281e-10 -1.48955049e-10 5.16100689e-10]] stress = [ 1.07622148e-11 2.68750797e-11 4.54007520e-11 -1.01916982e-32 -1.35094494e-11 8.35391999e-34] energy per atom = -4.470550537542031 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0