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_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_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 16:10:11 -734.755306 0.8250 BFGS: 1 16:10:13 -734.930718 0.4539 BFGS: 2 16:10:13 -735.052352 0.2378 BFGS: 3 16:10:14 -735.071608 0.2404 BFGS: 4 16:10:14 -735.111023 0.2361 BFGS: 5 16:10:14 -735.130148 0.2274 BFGS: 6 16:10:14 -735.150782 0.2166 BFGS: 7 16:10:14 -735.169192 0.2122 BFGS: 8 16:10:14 -735.190006 0.2068 BFGS: 9 16:10:15 -735.207810 0.2047 BFGS: 10 16:10:15 -735.223672 0.2079 BFGS: 11 16:10:15 -735.238583 0.2093 BFGS: 12 16:10:15 -735.255031 0.2059 BFGS: 13 16:10:15 -735.274069 0.1962 BFGS: 14 16:10:15 -735.292541 0.1838 BFGS: 15 16:10:15 -735.310538 0.1712 BFGS: 16 16:10:16 -735.327073 0.1596 BFGS: 17 16:10:16 -735.341396 0.1495 BFGS: 18 16:10:16 -735.353388 0.1412 BFGS: 19 16:10:16 -735.363913 0.1344 BFGS: 20 16:10:16 -735.374242 0.1292 BFGS: 21 16:10:16 -735.387404 0.1230 BFGS: 22 16:10:17 -735.401223 0.1151 BFGS: 23 16:10:17 -735.414197 0.1048 BFGS: 24 16:10:17 -735.425324 0.0930 BFGS: 25 16:10:18 -735.434667 0.0819 BFGS: 26 16:10:18 -735.442874 0.0706 BFGS: 27 16:10:18 -735.450658 0.0682 BFGS: 28 16:10:18 -735.457870 0.0680 BFGS: 29 16:10:18 -735.464937 0.0601 BFGS: 30 16:10:19 -735.470858 0.0650 BFGS: 31 16:10:19 -735.475917 0.0596 BFGS: 32 16:10:19 -735.479954 0.0509 BFGS: 33 16:10:19 -735.483307 0.0485 BFGS: 34 16:10:19 -735.486262 0.0436 BFGS: 35 16:10:20 -735.488835 0.0452 BFGS: 36 16:10:20 -735.490784 0.0459 BFGS: 37 16:10:20 -735.492050 0.0462 BFGS: 38 16:10:20 -735.492884 0.0466 BFGS: 39 16:10:20 -735.493551 0.0473 BFGS: 40 16:10:20 -735.494162 0.0481 BFGS: 41 16:10:21 -735.494764 0.0488 BFGS: 42 16:10:21 -735.495378 0.0491 BFGS: 43 16:10:21 -735.495973 0.0489 BFGS: 44 16:10:21 -735.496467 0.0482 BFGS: 45 16:10:21 -735.496843 0.0476 BFGS: 46 16:10:22 -735.497177 0.0471 BFGS: 47 16:10:22 -735.497561 0.0468 BFGS: 48 16:10:22 -735.498040 0.0466 BFGS: 49 16:10:22 -735.498623 0.0463 BFGS: 50 16:10:22 -735.499316 0.0458 BFGS: 51 16:10:23 -735.500133 0.0448 BFGS: 52 16:10:23 -735.501040 0.0431 BFGS: 53 16:10:23 -735.501915 0.0408 BFGS: 54 16:10:23 -735.502666 0.0387 BFGS: 55 16:10:24 -735.503361 0.0369 BFGS: 56 16:10:24 -735.504160 0.0353 BFGS: 57 16:10:24 -735.505165 0.0335 BFGS: 58 16:10:24 -735.506341 0.0314 BFGS: 59 16:10:24 -735.507548 0.0291 BFGS: 60 16:10:25 -735.508665 0.0336 BFGS: 61 16:10:25 -735.509649 0.0352 BFGS: 62 16:10:25 -735.510495 0.0231 BFGS: 63 16:10:25 -735.511230 0.0227 BFGS: 64 16:10:25 -735.511930 0.0227 BFGS: 65 16:10:26 -735.512682 0.0266 BFGS: 66 16:10:26 -735.513503 0.0315 BFGS: 67 16:10:26 -735.514310 0.0286 BFGS: 68 16:10:26 -735.514995 0.0194 BFGS: 69 16:10:26 -735.515525 0.0240 BFGS: 70 16:10:26 -735.515946 0.0189 BFGS: 71 16:10:27 -735.516328 0.0136 BFGS: 72 16:10:27 -735.516707 0.0150 BFGS: 73 16:10:27 -735.517073 0.0192 BFGS: 74 16:10:27 -735.517390 0.0195 BFGS: 75 16:10:27 -735.517635 0.0127 BFGS: 76 16:10:27 -735.517818 0.0100 BFGS: 77 16:10:28 -735.517951 0.0082 BFGS: 78 16:10:28 -735.518038 0.0089 BFGS: 79 16:10:28 -735.518090 0.0059 BFGS: 80 16:10:28 -735.518123 0.0046 BFGS: 81 16:10:28 -735.518148 0.0052 BFGS: 82 16:10:29 -735.518169 0.0050 BFGS: 83 16:10:29 -735.518188 0.0034 BFGS: 84 16:10:29 -735.518202 0.0029 BFGS: 85 16:10:29 -735.518212 0.0026 BFGS: 86 16:10:29 -735.518218 0.0021 BFGS: 87 16:10:30 -735.518222 0.0017 BFGS: 88 16:10:30 -735.518226 0.0016 BFGS: 89 16:10:30 -735.518229 0.0015 BFGS: 90 16:10:30 -735.518233 0.0016 BFGS: 91 16:10:31 -735.518237 0.0014 BFGS: 92 16:10:31 -735.518240 0.0015 BFGS: 93 16:10:31 -735.518244 0.0018 BFGS: 94 16:10:31 -735.518247 0.0016 BFGS: 95 16:10:32 -735.518250 0.0012 BFGS: 96 16:10:32 -735.518252 0.0011 BFGS: 97 16:10:32 -735.518253 0.0011 BFGS: 98 16:10:32 -735.518255 0.0011 BFGS: 99 16:10:32 -735.518256 0.0011 BFGS: 100 16:10:33 -735.518257 0.0011 BFGS: 101 16:10:33 -735.518258 0.0011 BFGS: 102 16:10:33 -735.518259 0.0011 BFGS: 103 16:10:34 -735.518260 0.0011 BFGS: 104 16:10:34 -735.518261 0.0011 BFGS: 105 16:10:34 -735.518261 0.0011 BFGS: 106 16:10:34 -735.518262 0.0011 BFGS: 107 16:10:34 -735.518263 0.0011 BFGS: 108 16:10:35 -735.518263 0.0011 BFGS: 109 16:10:35 -735.518264 0.0011 BFGS: 110 16:10:35 -735.518264 0.0010 BFGS: 111 16:10:36 -735.518265 0.0010 BFGS: 112 16:10:36 -735.518265 0.0010 BFGS: 113 16:10:36 -735.518266 0.0010 BFGS: 114 16:10:36 -735.518266 0.0010 BFGS: 115 16:10:36 -735.518266 0.0010 BFGS: 116 16:10:37 -735.518267 0.0010 BFGS: 117 16:10:37 -735.518267 0.0010 BFGS: 118 16:10:37 -735.518268 0.0009 BFGS: 119 16:10:37 -735.518268 0.0009 BFGS: 120 16:10:38 -735.518269 0.0009 BFGS: 121 16:10:38 -735.518270 0.0008 BFGS: 122 16:10:38 -735.518271 0.0010 BFGS: 123 16:10:38 -735.518272 0.0011 BFGS: 124 16:10:39 -735.518274 0.0010 BFGS: 125 16:10:39 -735.518276 0.0013 BFGS: 126 16:10:39 -735.518278 0.0013 BFGS: 127 16:10:40 -735.518280 0.0010 BFGS: 128 16:10:40 -735.518281 0.0007 BFGS: 129 16:10:40 -735.518282 0.0005 BFGS: 130 16:10:40 -735.518282 0.0003 BFGS: 131 16:10:41 -735.518282 0.0003 BFGS: 132 16:10:41 -735.518282 0.0003 BFGS: 133 16:10:41 -735.518282 0.0003 BFGS: 134 16:10:42 -735.518283 0.0003 BFGS: 135 16:10:42 -735.518283 0.0003 BFGS: 136 16:10:42 -735.518283 0.0002 BFGS: 137 16:10:43 -735.518283 0.0001 BFGS: 138 16:10:43 -735.518283 0.0002 BFGS: 139 16:10:43 -735.518283 0.0002 BFGS: 140 16:10:44 -735.518283 0.0002 BFGS: 141 16:10:44 -735.518283 0.0001 BFGS: 142 16:10:44 -735.518283 0.0001 BFGS: 143 16:10:45 -735.518283 0.0001 BFGS: 144 16:10:45 -735.518283 0.0001 BFGS: 145 16:10:46 -735.518283 0.0001 BFGS: 146 16:10:46 -735.518283 0.0001 BFGS: 147 16:10:46 -735.518283 0.0001 BFGS: 148 16:10:47 -735.518283 0.0001 BFGS: 149 16:10:47 -735.518283 0.0001 BFGS: 150 16:10:47 -735.518283 0.0001 BFGS: 151 16:10:48 -735.518283 0.0001 BFGS: 152 16:10:48 -735.518283 0.0000 BFGS: 153 16:10:49 -735.518283 0.0000 BFGS: 154 16:10:49 -735.518283 0.0000 BFGS: 155 16:10:50 -735.518283 0.0000 BFGS: 156 16:10:50 -735.518283 0.0000 BFGS: 157 16:10:50 -735.518283 0.0000 BFGS: 158 16:10:51 -735.518283 0.0000 BFGS: 159 16:10:51 -735.518283 0.0000 BFGS: 160 16:10:52 -735.518283 0.0000 BFGS: 161 16:10:52 -735.518283 0.0000 BFGS: 162 16:10:53 -735.518283 0.0000 BFGS: 163 16:10:53 -735.518283 0.0000 BFGS: 164 16:10:54 -735.518283 0.0000 BFGS: 165 16:10:54 -735.518283 0.0000 BFGS: 166 16:10:54 -735.518283 0.0000 BFGS: 167 16:10:55 -735.518283 0.0000 BFGS: 168 16:10:55 -735.518283 0.0000 BFGS: 169 16:10:56 -735.518283 0.0001 BFGS: 170 16:10:56 -735.518283 0.0001 BFGS: 171 16:10:57 -735.518283 0.0001 BFGS: 172 16:10:57 -735.518283 0.0001 BFGS: 173 16:10:57 -735.518283 0.0000 BFGS: 174 16:10:58 -735.518283 0.0000 BFGS: 175 16:10:58 -735.518283 0.0000 BFGS: 176 16:10:58 -735.518283 0.0000 BFGS: 177 16:10:59 -735.518283 0.0000 BFGS: 178 16:10:59 -735.518283 0.0000 BFGS: 179 16:10:59 -735.518283 0.0000 BFGS: 180 16:11:00 -735.518283 0.0000 BFGS: 181 16:11:00 -735.518283 0.0000 BFGS: 182 16:11:00 -735.518283 0.0000 BFGS: 183 16:11:01 -735.518283 0.0000 BFGS: 184 16:11:01 -735.518283 0.0000 BFGS: 185 16:11:01 -735.518283 0.0000 BFGS: 186 16:11:02 -735.518283 0.0000 BFGS: 187 16:11:02 -735.518283 0.0000 BFGS: 188 16:11:02 -735.518283 0.0000 BFGS: 189 16:11:03 -735.518283 0.0000 BFGS: 190 16:11:03 -735.518283 0.0000 BFGS: 191 16:11:03 -735.518283 0.0000 BFGS: 192 16:11:04 -735.518283 0.0000 BFGS: 193 16:11:04 -735.518283 0.0000 BFGS: 194 16:11:05 -735.518283 0.0000 BFGS: 195 16:11:05 -735.518283 0.0000 BFGS: 196 16:11:06 -735.518283 0.0000 BFGS: 197 16:11:06 -735.518283 0.0000 BFGS: 198 16:11:07 -735.518283 0.0000 BFGS: 199 16:11:08 -735.518283 0.0000 BFGS: 200 16:11:08 -735.518283 0.0000 BFGS: 201 16:11:09 -735.518283 0.0000 BFGS: 202 16:11:10 -735.518283 0.0000 BFGS: 203 16:11:11 -735.518283 0.0000 BFGS: 204 16:11:12 -735.518283 0.0000 BFGS: 205 16:11:13 -735.518283 0.0000 BFGS: 206 16:11:14 -735.518283 0.0000 BFGS: 207 16:11:15 -735.518283 0.0000 BFGS: 208 16:11:15 -735.518283 0.0000 BFGS: 209 16:11:16 -735.518283 0.0000 BFGS: 210 16:11:16 -735.518283 0.0000 BFGS: 211 16:11:17 -735.518283 0.0000 BFGS: 212 16:11:17 -735.518283 0.0000 BFGS: 213 16:11:18 -735.518283 0.0000 BFGS: 214 16:11:18 -735.518283 0.0000 BFGS: 215 16:11:18 -735.518283 0.0000 BFGS: 216 16:11:19 -735.518283 0.0000 BFGS: 217 16:11:19 -735.518283 0.0000 BFGS: 218 16:11:20 -735.518283 0.0000 BFGS: 219 16:11:20 -735.518283 0.0000 BFGS: 220 16:11:21 -735.518283 0.0000 BFGS: 221 16:11:22 -735.518283 0.0000 BFGS: 222 16:11:22 -735.518283 0.0000 Minimization converged after 222 steps. Maximum force component: 9.683838607341144e-09 eV/Angstrom Maximum stress component: 4.6198674375229356e-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 = [[1.20677805e-17 4.98731388e-01 2.50000000e-01] [5.00000000e-01 9.98731388e-01 2.50000000e-01] [4.38822819e-18 5.01268612e-01 7.50000000e-01] [5.00000000e-01 1.26861157e-03 7.50000000e-01] [3.12255203e-01 9.63088902e-01 6.00208208e-01] [6.87744797e-01 9.63088902e-01 8.99791792e-01] [8.12255203e-01 4.63088902e-01 6.00208208e-01] [1.87744797e-01 4.63088902e-01 8.99791792e-01] [6.87744797e-01 3.69110977e-02 3.99791792e-01] [3.12255203e-01 3.69110977e-02 1.00208208e-01] [1.87744797e-01 5.36911098e-01 3.99791792e-01] [8.12255203e-01 5.36911098e-01 1.00208208e-01] [1.47165186e-01 6.64701882e-02 7.95948953e-01] [8.52834814e-01 6.64701882e-02 7.04051047e-01] [6.47165186e-01 5.66470188e-01 7.95948953e-01] [3.52834814e-01 5.66470188e-01 7.04051047e-01] [8.52834814e-01 9.33529812e-01 2.04051047e-01] [1.47165186e-01 9.33529812e-01 2.95948953e-01] [3.52834814e-01 4.33529812e-01 2.04051047e-01] [6.47165186e-01 4.33529812e-01 2.95948953e-01] [1.47909377e-01 9.33406755e-01 6.69758019e-01] [8.52090623e-01 9.33406755e-01 8.30241981e-01] [6.47909377e-01 4.33406755e-01 6.69758019e-01] [3.52090623e-01 4.33406755e-01 8.30241981e-01] [8.52090623e-01 6.65932449e-02 3.30241981e-01] [1.47909377e-01 6.65932449e-02 1.69758019e-01] [3.52090623e-01 5.66593245e-01 3.30241981e-01] [6.47909377e-01 5.66593245e-01 1.69758019e-01] [9.18131200e-02 9.58201002e-01 4.92182885e-01] [9.08186880e-01 9.58201002e-01 7.81711506e-03] [5.91813120e-01 4.58201002e-01 4.92182885e-01] [4.08186880e-01 4.58201002e-01 7.81711506e-03] [9.08186880e-01 4.17989977e-02 5.07817115e-01] [9.18131200e-02 4.17989977e-02 9.92182885e-01] [4.08186880e-01 5.41798998e-01 5.07817115e-01] [5.91813120e-01 5.41798998e-01 9.92182885e-01] [6.07970816e-01 3.17508139e-01 8.00882745e-01] [3.92029184e-01 3.17508139e-01 6.99117255e-01] [1.07970816e-01 8.17508139e-01 8.00882745e-01] [8.92029184e-01 8.17508139e-01 6.99117255e-01] [3.92029184e-01 6.82491861e-01 1.99117255e-01] [6.07970816e-01 6.82491861e-01 3.00882745e-01] [8.92029184e-01 1.82491861e-01 1.99117255e-01] [1.07970816e-01 1.82491861e-01 3.00882745e-01] [5.40242165e-01 2.47643690e-01 6.81837063e-01] [4.59757835e-01 2.47643690e-01 8.18162937e-01] [4.02421653e-02 7.47643690e-01 6.81837063e-01] [9.59757835e-01 7.47643690e-01 8.18162937e-01] [4.59757835e-01 7.52356310e-01 3.18162937e-01] [5.40242165e-01 7.52356310e-01 1.81837063e-01] [9.59757835e-01 2.52356310e-01 3.18162937e-01] [4.02421653e-02 2.52356310e-01 1.81837063e-01] [7.73146486e-01 1.31392926e-01 6.42510302e-01] [2.26853514e-01 1.31392926e-01 8.57489698e-01] [2.73146486e-01 6.31392926e-01 6.42510302e-01] [7.26853514e-01 6.31392926e-01 8.57489698e-01] [2.26853514e-01 8.68607074e-01 3.57489698e-01] [7.73146486e-01 8.68607074e-01 1.42510302e-01] [7.26853514e-01 3.68607074e-01 3.57489698e-01] [2.73146486e-01 3.68607074e-01 1.42510302e-01] [2.57101434e-01 7.71446104e-01 7.50349178e-01] [7.42898566e-01 7.71446104e-01 7.49650822e-01] [7.57101434e-01 2.71446104e-01 7.50349178e-01] [2.42898566e-01 2.71446104e-01 7.49650822e-01] [7.42898566e-01 2.28553896e-01 2.49650822e-01] [2.57101434e-01 2.28553896e-01 2.50349178e-01] [2.42898566e-01 7.28553896e-01 2.49650822e-01] [7.57101434e-01 7.28553896e-01 2.50349178e-01] [6.76756369e-01 2.28587703e-01 8.77367209e-01] [3.23243631e-01 2.28587703e-01 6.22632791e-01] [1.76756369e-01 7.28587703e-01 8.77367209e-01] [8.23243631e-01 7.28587703e-01 6.22632791e-01] [3.23243631e-01 7.71412297e-01 1.22632791e-01] [6.76756369e-01 7.71412297e-01 3.77367209e-01] [8.23243631e-01 2.71412297e-01 1.22632791e-01] [1.76756369e-01 2.71412297e-01 3.77367209e-01] [6.93249026e-01 9.21924648e-02 7.67113994e-01] [3.06750974e-01 9.21924648e-02 7.32886006e-01] [1.93249026e-01 5.92192465e-01 7.67113994e-01] [8.06750974e-01 5.92192465e-01 7.32886006e-01] [3.06750974e-01 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-4.31069461e-10 -1.80310754e-09] [ 3.41381700e-09 -4.31069461e-10 1.80310754e-09] [-3.41381700e-09 -4.31069461e-10 -1.80310754e-09] [-3.41381700e-09 4.31069461e-10 -1.80310754e-09] [ 3.41381700e-09 4.31069461e-10 1.80310754e-09] [-3.41381700e-09 4.31069461e-10 -1.80310754e-09] [ 3.41381700e-09 4.31069461e-10 1.80310754e-09] [-1.70976499e-09 -1.33578981e-11 5.74697200e-09] [ 1.70976499e-09 -1.33578981e-11 -5.74697200e-09] [-1.70976499e-09 -1.33578981e-11 5.74697200e-09] [ 1.70976499e-09 -1.33578981e-11 -5.74697200e-09] [ 1.70976499e-09 1.33578981e-11 -5.74697200e-09] [-1.70976499e-09 1.33578981e-11 5.74697200e-09] [ 1.70976499e-09 1.33578981e-11 -5.74697200e-09] [-1.70976499e-09 1.33578981e-11 5.74697200e-09] [ 1.23979346e-09 -2.34063957e-09 -1.61797251e-09] [-1.23979346e-09 -2.34063957e-09 1.61797251e-09] [ 1.23979346e-09 -2.34063957e-09 -1.61797251e-09] [-1.23979346e-09 -2.34063957e-09 1.61797251e-09] [-1.23979346e-09 2.34063957e-09 1.61797251e-09] [ 1.23979346e-09 2.34063957e-09 -1.61797251e-09] [-1.23979346e-09 2.34063957e-09 1.61797251e-09] [ 1.23979346e-09 2.34063957e-09 -1.61797251e-09] [ 2.17300093e-09 4.57442404e-10 -1.82266950e-09] [-2.17300093e-09 4.57442404e-10 1.82266950e-09] [ 2.17300093e-09 4.57442404e-10 -1.82266950e-09] [-2.17300093e-09 4.57442404e-10 1.82266950e-09] [-2.17300093e-09 -4.57442404e-10 1.82266950e-09] [ 2.17300093e-09 -4.57442404e-10 -1.82266950e-09] [-2.17300093e-09 -4.57442404e-10 1.82266950e-09] [ 2.17300093e-09 -4.57442404e-10 -1.82266950e-09] [-3.41094217e-09 -7.26253488e-10 -2.73398018e-09] [ 3.41094217e-09 -7.26253488e-10 2.73398018e-09] [-3.41094217e-09 -7.26253488e-10 -2.73398018e-09] [ 3.41094217e-09 -7.26253488e-10 2.73398018e-09] [ 3.41094217e-09 7.26253488e-10 2.73398018e-09] [-3.41094217e-09 7.26253488e-10 -2.73398018e-09] [ 3.41094217e-09 7.26253488e-10 2.73398018e-09] [-3.41094217e-09 7.26253488e-10 -2.73398018e-09] [-2.15561310e-09 -1.40852101e-09 -1.61068574e-09] [ 2.15561310e-09 -1.40852101e-09 1.61068574e-09] [-2.15561310e-09 -1.40852101e-09 -1.61068574e-09] [ 2.15561310e-09 -1.40852101e-09 1.61068574e-09] [ 2.15561310e-09 1.40852101e-09 1.61068574e-09] [-2.15561310e-09 1.40852101e-09 -1.61068574e-09] [ 2.15561310e-09 1.40852101e-09 1.61068574e-09] [-2.15561310e-09 1.40852101e-09 -1.61068574e-09]] stress = [-2.92845054e-11 -4.61986744e-11 5.03639739e-12 -2.55033130e-33 9.31193549e-12 3.76201737e-33] energy per atom = -4.484867579925631 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0