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: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_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 16:10:27 -860.278764 0.4624 BFGS: 1 16:10:28 -860.407733 0.3817 BFGS: 2 16:10:28 -860.655951 0.3492 BFGS: 3 16:10:28 -860.685116 0.3443 BFGS: 4 16:10:28 -860.762175 0.3314 BFGS: 5 16:10:29 -860.786020 0.3289 BFGS: 6 16:10:29 -860.814603 0.3262 BFGS: 7 16:10:29 -860.841799 0.3215 BFGS: 8 16:10:29 -860.872046 0.3123 BFGS: 9 16:10:29 -860.893133 0.3028 BFGS: 10 16:10:30 -860.911238 0.2932 BFGS: 11 16:10:30 -860.932358 0.2820 BFGS: 12 16:10:30 -860.953577 0.2718 BFGS: 13 16:10:30 -860.974072 0.2628 BFGS: 14 16:10:31 -860.993523 0.2542 BFGS: 15 16:10:31 -861.011937 0.2458 BFGS: 16 16:10:31 -861.029568 0.2374 BFGS: 17 16:10:32 -861.046646 0.2288 BFGS: 18 16:10:32 -861.063288 0.2201 BFGS: 19 16:10:32 -861.079508 0.2112 BFGS: 20 16:10:33 -861.095262 0.2023 BFGS: 21 16:10:33 -861.110477 0.1933 BFGS: 22 16:10:33 -861.125066 0.1843 BFGS: 23 16:10:34 -861.138951 0.1753 BFGS: 24 16:10:34 -861.152064 0.1662 BFGS: 25 16:10:34 -861.164357 0.1572 BFGS: 26 16:10:34 -861.175813 0.1481 BFGS: 27 16:10:35 -861.186432 0.1392 BFGS: 28 16:10:35 -861.196252 0.1303 BFGS: 29 16:10:35 -861.205355 0.1214 BFGS: 30 16:10:35 -861.213864 0.1127 BFGS: 31 16:10:35 -861.221954 0.1041 BFGS: 32 16:10:36 -861.229860 0.0957 BFGS: 33 16:10:36 -861.237874 0.0874 BFGS: 34 16:10:37 -861.246342 0.0825 BFGS: 35 16:10:37 -861.255679 0.0846 BFGS: 36 16:10:37 -861.266376 0.0722 BFGS: 37 16:10:37 -861.274144 0.0637 BFGS: 38 16:10:38 -861.281295 0.0666 BFGS: 39 16:10:39 -861.285231 0.0686 BFGS: 40 16:10:39 -861.288360 0.0672 BFGS: 41 16:10:39 -861.291483 0.0611 BFGS: 42 16:10:40 -861.294079 0.0532 BFGS: 43 16:10:40 -861.296393 0.0546 BFGS: 44 16:10:41 -861.298922 0.0592 BFGS: 45 16:10:41 -861.301831 0.0613 BFGS: 46 16:10:42 -861.305131 0.0593 BFGS: 47 16:10:43 -861.307838 0.0538 BFGS: 48 16:10:43 -861.309406 0.0491 BFGS: 49 16:10:43 -861.310637 0.0466 BFGS: 50 16:10:44 -861.312124 0.0460 BFGS: 51 16:10:44 -861.313763 0.0479 BFGS: 52 16:10:44 -861.315120 0.0513 BFGS: 53 16:10:44 -861.316152 0.0539 BFGS: 54 16:10:44 -861.317137 0.0549 BFGS: 55 16:10:45 -861.318170 0.0538 BFGS: 56 16:10:45 -861.319064 0.0512 BFGS: 57 16:10:45 -861.319800 0.0484 BFGS: 58 16:10:45 -861.320604 0.0463 BFGS: 59 16:10:46 -861.321699 0.0449 BFGS: 60 16:10:46 -861.322999 0.0450 BFGS: 61 16:10:46 -861.324274 0.0463 BFGS: 62 16:10:47 -861.325450 0.0474 BFGS: 63 16:10:47 -861.326773 0.0471 BFGS: 64 16:10:47 -861.328357 0.0444 BFGS: 65 16:10:47 -861.329877 0.0396 BFGS: 66 16:10:48 -861.330995 0.0349 BFGS: 67 16:10:48 -861.331814 0.0321 BFGS: 68 16:10:48 -861.332597 0.0311 BFGS: 69 16:10:48 -861.333401 0.0317 BFGS: 70 16:10:48 -861.334160 0.0332 BFGS: 71 16:10:49 -861.334964 0.0345 BFGS: 72 16:10:49 -861.336057 0.0346 BFGS: 73 16:10:49 -861.337633 0.0324 BFGS: 74 16:10:49 -861.339409 0.0294 BFGS: 75 16:10:49 -861.341072 0.0337 BFGS: 76 16:10:50 -861.342651 0.0322 BFGS: 77 16:10:50 -861.343988 0.0260 BFGS: 78 16:10:50 -861.345245 0.0250 BFGS: 79 16:10:50 -861.346420 0.0304 BFGS: 80 16:10:50 -861.347451 0.0326 BFGS: 81 16:10:51 -861.348641 0.0345 BFGS: 82 16:10:51 -861.350096 0.0289 BFGS: 83 16:10:51 -861.351535 0.0214 BFGS: 84 16:10:51 -861.352530 0.0197 BFGS: 85 16:10:52 -861.353128 0.0175 BFGS: 86 16:10:52 -861.353587 0.0177 BFGS: 87 16:10:53 -861.354001 0.0159 BFGS: 88 16:10:53 -861.354332 0.0133 BFGS: 89 16:10:53 -861.354601 0.0142 BFGS: 90 16:10:53 -861.354867 0.0125 BFGS: 91 16:10:53 -861.355128 0.0087 BFGS: 92 16:10:54 -861.355317 0.0080 BFGS: 93 16:10:54 -861.355423 0.0073 BFGS: 94 16:10:54 -861.355490 0.0059 BFGS: 95 16:10:54 -861.355544 0.0054 BFGS: 96 16:10:54 -861.355588 0.0047 BFGS: 97 16:10:55 -861.355627 0.0049 BFGS: 98 16:10:55 -861.355678 0.0050 BFGS: 99 16:10:55 -861.355749 0.0047 BFGS: 100 16:10:55 -861.355826 0.0049 BFGS: 101 16:10:56 -861.355881 0.0055 BFGS: 102 16:10:56 -861.355914 0.0045 BFGS: 103 16:10:56 -861.355943 0.0035 BFGS: 104 16:10:56 -861.355981 0.0039 BFGS: 105 16:10:56 -861.356026 0.0046 BFGS: 106 16:10:57 -861.356075 0.0053 BFGS: 107 16:10:57 -861.356125 0.0058 BFGS: 108 16:10:57 -861.356173 0.0061 BFGS: 109 16:10:57 -861.356210 0.0049 BFGS: 110 16:10:57 -861.356230 0.0032 BFGS: 111 16:10:58 -861.356239 0.0023 BFGS: 112 16:10:58 -861.356245 0.0021 BFGS: 113 16:10:58 -861.356252 0.0020 BFGS: 114 16:10:58 -861.356258 0.0020 BFGS: 115 16:10:58 -861.356263 0.0019 BFGS: 116 16:10:59 -861.356268 0.0020 BFGS: 117 16:10:59 -861.356273 0.0020 BFGS: 118 16:11:00 -861.356278 0.0020 BFGS: 119 16:11:00 -861.356282 0.0020 BFGS: 120 16:11:00 -861.356286 0.0019 BFGS: 121 16:11:01 -861.356291 0.0019 BFGS: 122 16:11:01 -861.356295 0.0018 BFGS: 123 16:11:02 -861.356298 0.0018 BFGS: 124 16:11:02 -861.356300 0.0018 BFGS: 125 16:11:02 -861.356301 0.0018 BFGS: 126 16:11:03 -861.356302 0.0018 BFGS: 127 16:11:03 -861.356303 0.0018 BFGS: 128 16:11:04 -861.356305 0.0018 BFGS: 129 16:11:05 -861.356307 0.0017 BFGS: 130 16:11:05 -861.356309 0.0016 BFGS: 131 16:11:06 -861.356311 0.0016 BFGS: 132 16:11:07 -861.356312 0.0015 BFGS: 133 16:11:07 -861.356313 0.0015 BFGS: 134 16:11:08 -861.356314 0.0015 BFGS: 135 16:11:09 -861.356316 0.0015 BFGS: 136 16:11:10 -861.356318 0.0015 BFGS: 137 16:11:11 -861.356321 0.0017 BFGS: 138 16:11:11 -861.356325 0.0013 BFGS: 139 16:11:12 -861.356328 0.0012 BFGS: 140 16:11:12 -861.356330 0.0011 BFGS: 141 16:11:13 -861.356331 0.0011 BFGS: 142 16:11:14 -861.356333 0.0011 BFGS: 143 16:11:15 -861.356335 0.0014 BFGS: 144 16:11:15 -861.356337 0.0013 BFGS: 145 16:11:16 -861.356339 0.0011 BFGS: 146 16:11:17 -861.356341 0.0010 BFGS: 147 16:11:17 -861.356342 0.0008 BFGS: 148 16:11:18 -861.356343 0.0008 BFGS: 149 16:11:19 -861.356344 0.0007 BFGS: 150 16:11:19 -861.356345 0.0007 BFGS: 151 16:11:20 -861.356347 0.0008 BFGS: 152 16:11:20 -861.356348 0.0008 BFGS: 153 16:11:21 -861.356350 0.0011 BFGS: 154 16:11:21 -861.356352 0.0011 BFGS: 155 16:11:22 -861.356354 0.0010 BFGS: 156 16:11:22 -861.356356 0.0009 BFGS: 157 16:11:23 -861.356357 0.0009 BFGS: 158 16:11:24 -861.356358 0.0008 BFGS: 159 16:11:24 -861.356359 0.0007 BFGS: 160 16:11:25 -861.356360 0.0005 BFGS: 161 16:11:26 -861.356361 0.0006 BFGS: 162 16:11:26 -861.356362 0.0006 BFGS: 163 16:11:27 -861.356362 0.0004 BFGS: 164 16:11:27 -861.356362 0.0002 BFGS: 165 16:11:28 -861.356362 0.0001 BFGS: 166 16:11:28 -861.356362 0.0001 BFGS: 167 16:11:28 -861.356362 0.0001 BFGS: 168 16:11:29 -861.356362 0.0001 BFGS: 169 16:11:29 -861.356362 0.0001 BFGS: 170 16:11:29 -861.356362 0.0001 BFGS: 171 16:11:30 -861.356362 0.0001 BFGS: 172 16:11:30 -861.356362 0.0001 BFGS: 173 16:11:31 -861.356362 0.0001 BFGS: 174 16:11:31 -861.356362 0.0001 BFGS: 175 16:11:31 -861.356362 0.0001 BFGS: 176 16:11:32 -861.356362 0.0000 BFGS: 177 16:11:32 -861.356362 0.0000 BFGS: 178 16:11:32 -861.356362 0.0001 BFGS: 179 16:11:33 -861.356362 0.0001 BFGS: 180 16:11:33 -861.356362 0.0000 BFGS: 181 16:11:33 -861.356362 0.0000 BFGS: 182 16:11:33 -861.356362 0.0000 BFGS: 183 16:11:33 -861.356362 0.0000 BFGS: 184 16:11:33 -861.356362 0.0000 BFGS: 185 16:11:34 -861.356362 0.0000 BFGS: 186 16:11:34 -861.356362 0.0000 BFGS: 187 16:11:34 -861.356362 0.0000 BFGS: 188 16:11:34 -861.356362 0.0000 BFGS: 189 16:11:34 -861.356362 0.0000 BFGS: 190 16:11:35 -861.356362 0.0000 BFGS: 191 16:11:35 -861.356362 0.0000 BFGS: 192 16:11:35 -861.356362 0.0000 BFGS: 193 16:11:36 -861.356362 0.0000 BFGS: 194 16:11:36 -861.356362 0.0000 BFGS: 195 16:11:37 -861.356362 0.0000 BFGS: 196 16:11:37 -861.356362 0.0000 BFGS: 197 16:11:37 -861.356362 0.0000 BFGS: 198 16:11:37 -861.356362 0.0000 BFGS: 199 16:11:38 -861.356362 0.0000 BFGS: 200 16:11:38 -861.356362 0.0000 BFGS: 201 16:11:39 -861.356362 0.0000 BFGS: 202 16:11:39 -861.356362 0.0000 BFGS: 203 16:11:39 -861.356362 0.0000 BFGS: 204 16:11:39 -861.356362 0.0000 BFGS: 205 16:11:40 -861.356362 0.0000 BFGS: 206 16:11:40 -861.356362 0.0000 BFGS: 207 16:11:40 -861.356362 0.0000 BFGS: 208 16:11:41 -861.356362 0.0000 BFGS: 209 16:11:41 -861.356362 0.0000 BFGS: 210 16:11:41 -861.356362 0.0000 BFGS: 211 16:11:42 -861.356362 0.0000 BFGS: 212 16:11:42 -861.356362 0.0000 BFGS: 213 16:11:42 -861.356362 0.0000 BFGS: 214 16:11:42 -861.356362 0.0000 BFGS: 215 16:11:42 -861.356362 0.0000 BFGS: 216 16:11:43 -861.356362 0.0000 BFGS: 217 16:11:43 -861.356362 0.0000 BFGS: 218 16:11:43 -861.356362 0.0000 BFGS: 219 16:11:43 -861.356362 0.0000 BFGS: 220 16:11:43 -861.356362 0.0000 BFGS: 221 16:11:43 -861.356362 0.0000 BFGS: 222 16:11:43 -861.356362 0.0000 BFGS: 223 16:11:43 -861.356362 0.0000 BFGS: 224 16:11:44 -861.356362 0.0000 BFGS: 225 16:11:44 -861.356362 0.0000 BFGS: 226 16:11:44 -861.356362 0.0000 BFGS: 227 16:11:44 -861.356362 0.0000 BFGS: 228 16:11:44 -861.356362 0.0000 BFGS: 229 16:11:44 -861.356362 0.0000 BFGS: 230 16:11:44 -861.356362 0.0000 BFGS: 231 16:11:45 -861.356362 0.0000 BFGS: 232 16:11:45 -861.356362 0.0000 BFGS: 233 16:11:45 -861.356362 0.0000 Minimization converged after 233 steps. Maximum force component: 9.655352237788323e-09 eV/Angstrom Maximum stress component: 5.4667240146923174e-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 = [[1.08154690e-18 4.99068402e-01 2.50000000e-01] [5.00000000e-01 9.99068402e-01 2.50000000e-01] [1.00000000e+00 5.00931598e-01 7.50000000e-01] [5.00000000e-01 9.31598424e-04 7.50000000e-01] [3.09264206e-01 9.66006251e-01 5.99441328e-01] [6.90735794e-01 9.66006251e-01 9.00558672e-01] [8.09264206e-01 4.66006251e-01 5.99441328e-01] [1.90735794e-01 4.66006251e-01 9.00558672e-01] [6.90735794e-01 3.39937490e-02 4.00558672e-01] [3.09264206e-01 3.39937490e-02 9.94413284e-02] [1.90735794e-01 5.33993749e-01 4.00558672e-01] [8.09264206e-01 5.33993749e-01 9.94413284e-02] [1.47486220e-01 6.64242683e-02 7.98688493e-01] [8.52513780e-01 6.64242683e-02 7.01311507e-01] [6.47486220e-01 5.66424268e-01 7.98688493e-01] [3.52513780e-01 5.66424268e-01 7.01311507e-01] [8.52513780e-01 9.33575732e-01 2.01311507e-01] [1.47486220e-01 9.33575732e-01 2.98688493e-01] [3.52513780e-01 4.33575732e-01 2.01311507e-01] [6.47486220e-01 4.33575732e-01 2.98688493e-01] [1.48103485e-01 9.33170950e-01 6.71362388e-01] [8.51896515e-01 9.33170950e-01 8.28637612e-01] [6.48103485e-01 4.33170950e-01 6.71362388e-01] [3.51896515e-01 4.33170950e-01 8.28637612e-01] [8.51896515e-01 6.68290500e-02 3.28637612e-01] [1.48103485e-01 6.68290500e-02 1.71362388e-01] [3.51896515e-01 5.66829050e-01 3.28637612e-01] [6.48103485e-01 5.66829050e-01 1.71362388e-01] [9.15339777e-02 9.58108111e-01 4.94346732e-01] [9.08466022e-01 9.58108111e-01 5.65326850e-03] [5.91533978e-01 4.58108111e-01 4.94346732e-01] [4.08466022e-01 4.58108111e-01 5.65326850e-03] [9.08466022e-01 4.18918893e-02 5.05653268e-01] [9.15339777e-02 4.18918893e-02 9.94346732e-01] [4.08466022e-01 5.41891889e-01 5.05653268e-01] [5.91533978e-01 5.41891889e-01 9.94346732e-01] [6.07903473e-01 3.16190152e-01 8.01725978e-01] [3.92096527e-01 3.16190152e-01 6.98274022e-01] [1.07903473e-01 8.16190152e-01 8.01725978e-01] [8.92096527e-01 8.16190152e-01 6.98274022e-01] [3.92096527e-01 6.83809848e-01 1.98274022e-01] [6.07903473e-01 6.83809848e-01 3.01725978e-01] [8.92096527e-01 1.83809848e-01 1.98274022e-01] [1.07903473e-01 1.83809848e-01 3.01725978e-01] [5.40298122e-01 2.47302367e-01 6.81659822e-01] [4.59701878e-01 2.47302367e-01 8.18340178e-01] [4.02981216e-02 7.47302367e-01 6.81659822e-01] [9.59701878e-01 7.47302367e-01 8.18340178e-01] [4.59701878e-01 7.52697633e-01 3.18340178e-01] [5.40298122e-01 7.52697633e-01 1.81659822e-01] [9.59701878e-01 2.52697633e-01 3.18340178e-01] [4.02981216e-02 2.52697633e-01 1.81659822e-01] [7.72970175e-01 1.33691021e-01 6.39449163e-01] [2.27029825e-01 1.33691021e-01 8.60550837e-01] [2.72970175e-01 6.33691021e-01 6.39449163e-01] [7.27029825e-01 6.33691021e-01 8.60550837e-01] [2.27029825e-01 8.66308979e-01 3.60550837e-01] [7.72970175e-01 8.66308979e-01 1.39449163e-01] [7.27029825e-01 3.66308979e-01 3.60550837e-01] [2.72970175e-01 3.66308979e-01 1.39449163e-01] [2.55268356e-01 7.68850867e-01 7.54354043e-01] [7.44731644e-01 7.68850867e-01 7.45645957e-01] [7.55268356e-01 2.68850867e-01 7.54354043e-01] [2.44731644e-01 2.68850867e-01 7.45645957e-01] [7.44731644e-01 2.31149133e-01 2.45645957e-01] [2.55268356e-01 2.31149133e-01 2.54354043e-01] [2.44731644e-01 7.31149133e-01 2.45645957e-01] [7.55268356e-01 7.31149133e-01 2.54354043e-01] [6.75934781e-01 2.25426107e-01 8.80374532e-01] [3.24065219e-01 2.25426107e-01 6.19625468e-01] [1.75934781e-01 7.25426107e-01 8.80374532e-01] [8.24065219e-01 7.25426107e-01 6.19625468e-01] [3.24065219e-01 7.74573893e-01 1.19625468e-01] [6.75934781e-01 7.74573893e-01 3.80374532e-01] [8.24065219e-01 2.74573893e-01 1.19625468e-01] [1.75934781e-01 2.74573893e-01 3.80374532e-01] [6.95406099e-01 9.31862707e-02 7.67868539e-01] [3.04593901e-01 9.31862707e-02 7.32131461e-01] [1.95406099e-01 5.93186271e-01 7.67868539e-01] [8.04593901e-01 5.93186271e-01 7.32131461e-01] [3.04593901e-01 9.06813729e-01 2.32131461e-01] [6.95406099e-01 9.06813729e-01 2.67868539e-01] [8.04593901e-01 4.06813729e-01 2.32131461e-01] [1.95406099e-01 4.06813729e-01 2.67868539e-01] [5.53620692e-01 9.73926048e-02 6.01495834e-01] [4.46379308e-01 9.73926048e-02 8.98504166e-01] [5.36206925e-02 5.97392605e-01 6.01495834e-01] [9.46379308e-01 5.97392605e-01 8.98504166e-01] [4.46379308e-01 9.02607395e-01 3.98504166e-01] [5.53620692e-01 9.02607395e-01 1.01495834e-01] [9.46379308e-01 4.02607395e-01 3.98504166e-01] [5.36206925e-02 4.02607395e-01 1.01495834e-01] [2.33211763e-01 8.79051963e-01 5.96247652e-01] [7.66788237e-01 8.79051963e-01 9.03752348e-01] [7.33211763e-01 3.79051963e-01 5.96247652e-01] [2.66788237e-01 3.79051963e-01 9.03752348e-01] [7.66788237e-01 1.20948037e-01 4.03752348e-01] [2.33211763e-01 1.20948037e-01 9.62476518e-02] [2.66788237e-01 6.20948037e-01 4.03752348e-01] [7.33211763e-01 6.20948037e-01 9.62476518e-02] [5.37238441e-01 7.44184068e-01 8.12910451e-01] [4.62761559e-01 7.44184068e-01 6.87089549e-01] [3.72384406e-02 2.44184068e-01 8.12910451e-01] [9.62761559e-01 2.44184068e-01 6.87089549e-01] [4.62761559e-01 2.55815932e-01 1.87089549e-01] [5.37238441e-01 2.55815932e-01 3.12910451e-01] [9.62761559e-01 7.55815932e-01 1.87089549e-01] [3.72384406e-02 7.55815932e-01 3.12910451e-01] [4.75847453e-01 6.53035129e-01 4.95428616e-01] [5.24152547e-01 6.53035129e-01 4.57138429e-03] [9.75847453e-01 1.53035129e-01 4.95428616e-01] [2.41525471e-02 1.53035129e-01 4.57138429e-03] [5.24152547e-01 3.46964871e-01 5.04571384e-01] [4.75847453e-01 3.46964871e-01 9.95428616e-01] [2.41525471e-02 8.46964871e-01 5.04571384e-01] [9.75847453e-01 8.46964871e-01 9.95428616e-01] [6.05835315e-01 6.77216516e-01 6.76917509e-01] [3.94164685e-01 6.77216516e-01 8.23082491e-01] [1.05835315e-01 1.77216516e-01 6.76917509e-01] [8.94164685e-01 1.77216516e-01 8.23082491e-01] [3.94164685e-01 3.22783484e-01 3.23082491e-01] [6.05835315e-01 3.22783484e-01 1.76917509e-01] [8.94164685e-01 8.22783484e-01 3.23082491e-01] [1.05835315e-01 8.22783484e-01 1.76917509e-01] [5.66435611e-01 6.11099294e-01 4.91612812e-01] [4.33564389e-01 6.11099294e-01 8.38718762e-03] [6.64356108e-02 1.11099294e-01 4.91612812e-01] [9.33564389e-01 1.11099294e-01 8.38718762e-03] [4.33564389e-01 3.88900706e-01 5.08387188e-01] [5.66435611e-01 3.88900706e-01 9.91612812e-01] [9.33564389e-01 8.88900706e-01 5.08387188e-01] [6.64356108e-02 8.88900706e-01 9.91612812e-01] [4.48659463e-01 8.96577875e-01 6.38070507e-01] [5.51340537e-01 8.96577875e-01 8.61929493e-01] [9.48659463e-01 3.96577875e-01 6.38070507e-01] [5.13405374e-02 3.96577875e-01 8.61929493e-01] [5.51340537e-01 1.03422125e-01 3.61929493e-01] [4.48659463e-01 1.03422125e-01 1.38070507e-01] [5.13405374e-02 6.03422125e-01 3.61929493e-01] [9.48659463e-01 6.03422125e-01 1.38070507e-01] [6.69970222e-01 7.87262690e-01 6.19883624e-01] [3.30029778e-01 7.87262690e-01 8.80116376e-01] [1.69970222e-01 2.87262690e-01 6.19883624e-01] [8.30029778e-01 2.87262690e-01 8.80116376e-01] [3.30029778e-01 2.12737310e-01 3.80116376e-01] [6.69970222e-01 2.12737310e-01 1.19883624e-01] [8.30029778e-01 7.12737310e-01 3.80116376e-01] [1.69970222e-01 7.12737310e-01 1.19883624e-01] [6.33661546e-01 9.11700987e-01 7.38082396e-01] [3.66338454e-01 9.11700987e-01 7.61917604e-01] [1.33661546e-01 4.11700987e-01 7.38082396e-01] [8.66338454e-01 4.11700987e-01 7.61917604e-01] [3.66338454e-01 8.82990125e-02 2.61917604e-01] [6.33661546e-01 8.82990125e-02 2.38082396e-01] [8.66338454e-01 5.88299013e-01 2.61917604e-01] [1.33661546e-01 5.88299013e-01 2.38082396e-01] [6.39613194e-01 4.36167751e-02 6.07942417e-01] [3.60386806e-01 4.36167751e-02 8.92057583e-01] [1.39613194e-01 5.43616775e-01 6.07942417e-01] [8.60386806e-01 5.43616775e-01 8.92057583e-01] [3.60386806e-01 9.56383225e-01 3.92057583e-01] [6.39613194e-01 9.56383225e-01 1.07942417e-01] [8.60386806e-01 4.56383225e-01 3.92057583e-01] [1.39613194e-01 4.56383225e-01 1.07942417e-01]] cellpar = Cell([[25.665342295465944, -1.2797448588719672e-20, -0.04783249811310522], [-5.401649438607213e-21, 15.198755017632887, -2.217453408269997e-19], [0.7338461391545219, -1.3435572628018461e-19, 10.031027359887666]]) forces = [[-1.07451490e-30 3.02338924e-09 -4.41103549e-29] [-1.07451490e-30 3.02338924e-09 -4.41103549e-29] [ 3.69452552e-31 -3.02338924e-09 4.31223984e-29] [ 1.02024279e-30 -3.02338924e-09 4.33685032e-29] [ 3.78172056e-09 3.15577403e-09 -3.86995539e-09] [-3.78172056e-09 3.15577403e-09 3.86995539e-09] [ 3.78172056e-09 3.15577403e-09 -3.86995539e-09] [-3.78172056e-09 3.15577403e-09 3.86995539e-09] [-3.78172056e-09 -3.15577403e-09 3.86995539e-09] [ 3.78172056e-09 -3.15577403e-09 -3.86995539e-09] [-3.78172056e-09 -3.15577403e-09 3.86995539e-09] [ 3.78172056e-09 -3.15577403e-09 -3.86995539e-09] [-4.55352047e-09 2.31514884e-09 6.72893877e-09] [ 4.55352047e-09 2.31514884e-09 -6.72893877e-09] [-4.55352047e-09 2.31514884e-09 6.72893877e-09] [ 4.55352047e-09 2.31514884e-09 -6.72893877e-09] [ 4.55352047e-09 -2.31514884e-09 -6.72893877e-09] [-4.55352047e-09 -2.31514884e-09 6.72893877e-09] [ 4.55352047e-09 -2.31514884e-09 -6.72893877e-09] [-4.55352047e-09 -2.31514884e-09 6.72893877e-09] [ 4.52845816e-09 1.15934751e-09 8.08591426e-10] [-4.52845816e-09 1.15934751e-09 -8.08591426e-10] [ 4.52845816e-09 1.15934751e-09 8.08591426e-10] [-4.52845816e-09 1.15934751e-09 -8.08591426e-10] [-4.52845816e-09 -1.15934751e-09 -8.08591426e-10] [ 4.52845816e-09 -1.15934751e-09 8.08591426e-10] [-4.52845816e-09 -1.15934751e-09 -8.08591426e-10] [ 4.52845816e-09 -1.15934751e-09 8.08591426e-10] [-4.22011070e-10 -3.18347301e-09 5.72343538e-09] [ 4.22011070e-10 -3.18347301e-09 -5.72343538e-09] [-4.22011070e-10 -3.18347301e-09 5.72343538e-09] [ 4.22011070e-10 -3.18347301e-09 -5.72343538e-09] [ 4.22011070e-10 3.18347301e-09 -5.72343538e-09] [-4.22011070e-10 3.18347301e-09 5.72343538e-09] [ 4.22011070e-10 3.18347301e-09 -5.72343538e-09] [-4.22011070e-10 3.18347301e-09 5.72343538e-09] [-1.71895674e-09 -3.85308674e-09 -5.22545859e-09] [ 1.71895674e-09 -3.85308674e-09 5.22545859e-09] [-1.71895674e-09 -3.85308674e-09 -5.22545859e-09] [ 1.71895674e-09 -3.85308674e-09 5.22545859e-09] [ 1.71895674e-09 3.85308674e-09 5.22545859e-09] [-1.71895674e-09 3.85308674e-09 -5.22545859e-09] [ 1.71895674e-09 3.85308674e-09 5.22545859e-09] [-1.71895674e-09 3.85308674e-09 -5.22545859e-09] [ 3.51736736e-10 -4.48542225e-09 -3.91520290e-09] [-3.51736736e-10 -4.48542225e-09 3.91520290e-09] [ 3.51736736e-10 -4.48542225e-09 -3.91520290e-09] [-3.51736736e-10 -4.48542225e-09 3.91520290e-09] [-3.51736736e-10 4.48542225e-09 3.91520290e-09] [ 3.51736736e-10 4.48542225e-09 -3.91520290e-09] [-3.51736736e-10 4.48542225e-09 3.91520290e-09] [ 3.51736736e-10 4.48542225e-09 -3.91520290e-09] [ 5.80313683e-09 -3.27051018e-10 5.03839055e-09] [-5.80313683e-09 -3.27051018e-10 -5.03839055e-09] [ 5.80313683e-09 -3.27051018e-10 5.03839055e-09] [-5.80313683e-09 -3.27051018e-10 -5.03839055e-09] [-5.80313683e-09 3.27051018e-10 -5.03839055e-09] [ 5.80313683e-09 3.27051018e-10 5.03839055e-09] [-5.80313683e-09 3.27051018e-10 -5.03839055e-09] [ 5.80313683e-09 3.27051018e-10 5.03839055e-09] [ 9.82807403e-10 -2.44471933e-09 2.74378115e-09] [-9.82807403e-10 -2.44471933e-09 -2.74378115e-09] [ 9.82807403e-10 -2.44471933e-09 2.74378115e-09] [-9.82807403e-10 -2.44471933e-09 -2.74378115e-09] [-9.82807403e-10 2.44471933e-09 -2.74378115e-09] [ 9.82807403e-10 2.44471933e-09 2.74378115e-09] [-9.82807403e-10 2.44471933e-09 -2.74378115e-09] [ 9.82807403e-10 2.44471933e-09 2.74378115e-09] [-2.72667909e-09 -5.59142267e-09 5.10981318e-09] [ 2.72667909e-09 -5.59142267e-09 -5.10981318e-09] [-2.72667909e-09 -5.59142267e-09 5.10981318e-09] [ 2.72667909e-09 -5.59142267e-09 -5.10981318e-09] [ 2.72667909e-09 5.59142267e-09 -5.10981318e-09] [-2.72667909e-09 5.59142267e-09 5.10981318e-09] [ 2.72667909e-09 5.59142267e-09 -5.10981318e-09] [-2.72667909e-09 5.59142267e-09 5.10981318e-09] [-5.38997879e-09 -1.42140661e-09 -3.22085014e-10] [ 5.38997879e-09 -1.42140661e-09 3.22085014e-10] [-5.38997879e-09 -1.42140661e-09 -3.22085014e-10] [ 5.38997879e-09 -1.42140661e-09 3.22085014e-10] [ 5.38997879e-09 1.42140661e-09 3.22085014e-10] [-5.38997879e-09 1.42140661e-09 -3.22085014e-10] [ 5.38997879e-09 1.42140661e-09 3.22085014e-10] [-5.38997879e-09 1.42140661e-09 -3.22085014e-10] [-4.63030535e-09 -2.22561286e-09 9.93141886e-10] [ 4.63030535e-09 -2.22561286e-09 -9.93141886e-10] [-4.63030535e-09 -2.22561286e-09 9.93141886e-10] [ 4.63030535e-09 -2.22561286e-09 -9.93141886e-10] [ 4.63030535e-09 2.22561286e-09 -9.93141886e-10] [-4.63030535e-09 2.22561286e-09 9.93141886e-10] [ 4.63030535e-09 2.22561286e-09 -9.93141886e-10] [-4.63030535e-09 2.22561286e-09 9.93141886e-10] [ 3.03717719e-09 2.26691371e-09 -4.15720117e-09] [-3.03717719e-09 2.26691371e-09 4.15720117e-09] [ 3.03717719e-09 2.26691371e-09 -4.15720117e-09] [-3.03717719e-09 2.26691371e-09 4.15720117e-09] [-3.03717719e-09 -2.26691371e-09 4.15720117e-09] [ 3.03717719e-09 -2.26691371e-09 -4.15720117e-09] [-3.03717719e-09 -2.26691371e-09 4.15720117e-09] [ 3.03717719e-09 -2.26691371e-09 -4.15720117e-09] [ 1.28532278e-09 9.65535224e-09 -9.89457467e-11] [-1.28532278e-09 9.65535224e-09 9.89457467e-11] [ 1.28532278e-09 9.65535224e-09 -9.89457467e-11] [-1.28532278e-09 9.65535224e-09 9.89457467e-11] [-1.28532278e-09 -9.65535224e-09 9.89457467e-11] [ 1.28532278e-09 -9.65535224e-09 -9.89457467e-11] [-1.28532278e-09 -9.65535224e-09 9.89457467e-11] [ 1.28532278e-09 -9.65535224e-09 -9.89457467e-11] [-6.00288346e-09 3.63134675e-09 1.98832101e-09] [ 6.00288346e-09 3.63134675e-09 -1.98832101e-09] [-6.00288346e-09 3.63134675e-09 1.98832101e-09] [ 6.00288346e-09 3.63134675e-09 -1.98832101e-09] [ 6.00288346e-09 -3.63134675e-09 -1.98832101e-09] [-6.00288346e-09 -3.63134675e-09 1.98832101e-09] [ 6.00288346e-09 -3.63134675e-09 -1.98832101e-09] [-6.00288346e-09 -3.63134675e-09 1.98832101e-09] [-1.43950343e-09 -1.29811382e-09 3.09404688e-09] [ 1.43950343e-09 -1.29811382e-09 -3.09404688e-09] [-1.43950343e-09 -1.29811382e-09 3.09404688e-09] [ 1.43950343e-09 -1.29811382e-09 -3.09404688e-09] [ 1.43950343e-09 1.29811382e-09 -3.09404688e-09] [-1.43950343e-09 1.29811382e-09 3.09404688e-09] [ 1.43950343e-09 1.29811382e-09 -3.09404688e-09] [-1.43950343e-09 1.29811382e-09 3.09404688e-09] [-7.80930839e-09 -1.47482559e-10 -4.14670973e-09] [ 7.80930839e-09 -1.47482559e-10 4.14670973e-09] [-7.80930839e-09 -1.47482559e-10 -4.14670973e-09] [ 7.80930839e-09 -1.47482559e-10 4.14670973e-09] [ 7.80930839e-09 1.47482559e-10 4.14670973e-09] [-7.80930839e-09 1.47482559e-10 -4.14670973e-09] [ 7.80930839e-09 1.47482559e-10 4.14670973e-09] [-7.80930839e-09 1.47482559e-10 -4.14670973e-09] [ 2.31759226e-09 7.83726340e-10 1.81445811e-09] [-2.31759226e-09 7.83726340e-10 -1.81445811e-09] [ 2.31759226e-09 7.83726340e-10 1.81445811e-09] [-2.31759226e-09 7.83726340e-10 -1.81445811e-09] [-2.31759226e-09 -7.83726340e-10 -1.81445811e-09] [ 2.31759226e-09 -7.83726340e-10 1.81445811e-09] [-2.31759226e-09 -7.83726340e-10 -1.81445811e-09] [ 2.31759226e-09 -7.83726340e-10 1.81445811e-09] [ 2.27659556e-10 4.04047579e-09 -1.45594509e-09] [-2.27659556e-10 4.04047579e-09 1.45594509e-09] [ 2.27659556e-10 4.04047579e-09 -1.45594509e-09] [-2.27659556e-10 4.04047579e-09 1.45594509e-09] [-2.27659556e-10 -4.04047579e-09 1.45594509e-09] [ 2.27659556e-10 -4.04047579e-09 -1.45594509e-09] [-2.27659556e-10 -4.04047579e-09 1.45594509e-09] [ 2.27659556e-10 -4.04047579e-09 -1.45594509e-09] [ 1.04581052e-09 1.61801515e-09 -1.93080920e-09] [-1.04581052e-09 1.61801515e-09 1.93080920e-09] [ 1.04581052e-09 1.61801515e-09 -1.93080920e-09] [-1.04581052e-09 1.61801515e-09 1.93080920e-09] [-1.04581052e-09 -1.61801515e-09 1.93080920e-09] [ 1.04581052e-09 -1.61801515e-09 -1.93080920e-09] [-1.04581052e-09 -1.61801515e-09 1.93080920e-09] [ 1.04581052e-09 -1.61801515e-09 -1.93080920e-09] [-8.66096317e-09 3.31951368e-09 2.62977621e-09] [ 8.66096317e-09 3.31951368e-09 -2.62977621e-09] [-8.66096317e-09 3.31951368e-09 2.62977621e-09] [ 8.66096317e-09 3.31951368e-09 -2.62977621e-09] [ 8.66096317e-09 -3.31951368e-09 -2.62977621e-09] [-8.66096317e-09 -3.31951368e-09 2.62977621e-09] [ 8.66096317e-09 -3.31951368e-09 -2.62977621e-09] [-8.66096317e-09 -3.31951368e-09 2.62977621e-09]] stress = [-5.46672401e-11 -3.15500413e-11 -3.82794304e-11 3.33723748e-33 9.93709439e-12 -1.54852704e-32] energy per atom = -2.0912158214301395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0