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 09:36:20 -734.755306 0.825034 BFGS: 1 09:36:20 -734.930718 0.453945 BFGS: 2 09:36:21 -735.052352 0.237760 BFGS: 3 09:36:21 -735.071608 0.240437 BFGS: 4 09:36:24 -735.111023 0.236097 BFGS: 5 09:36:26 -735.130148 0.227397 BFGS: 6 09:36:27 -735.150782 0.216567 BFGS: 7 09:36:27 -735.169192 0.212190 BFGS: 8 09:36:28 -735.190006 0.206831 BFGS: 9 09:36:30 -735.207810 0.204690 BFGS: 10 09:36:31 -735.223672 0.207940 BFGS: 11 09:36:33 -735.238583 0.209251 BFGS: 12 09:36:34 -735.255031 0.205862 BFGS: 13 09:36:36 -735.274069 0.196160 BFGS: 14 09:36:38 -735.292541 0.183795 BFGS: 15 09:36:39 -735.310538 0.171169 BFGS: 16 09:36:40 -735.327073 0.159575 BFGS: 17 09:36:42 -735.341396 0.149531 BFGS: 18 09:36:43 -735.353388 0.141164 BFGS: 19 09:36:45 -735.363913 0.134367 BFGS: 20 09:36:47 -735.374242 0.129196 BFGS: 21 09:36:49 -735.387404 0.123023 BFGS: 22 09:36:50 -735.401223 0.115050 BFGS: 23 09:36:51 -735.414197 0.104814 BFGS: 24 09:36:51 -735.425324 0.092982 BFGS: 25 09:36:53 -735.434667 0.081867 BFGS: 26 09:36:54 -735.442874 0.070568 BFGS: 27 09:36:56 -735.450658 0.068180 BFGS: 28 09:36:56 -735.457870 0.068030 BFGS: 29 09:36:58 -735.464937 0.060107 BFGS: 30 09:37:00 -735.470858 0.065028 BFGS: 31 09:37:01 -735.475917 0.059596 BFGS: 32 09:37:03 -735.479954 0.050889 BFGS: 33 09:37:05 -735.483307 0.048528 BFGS: 34 09:37:06 -735.486262 0.043628 BFGS: 35 09:37:08 -735.488835 0.045235 BFGS: 36 09:37:09 -735.490784 0.045899 BFGS: 37 09:37:10 -735.492050 0.046203 BFGS: 38 09:37:10 -735.492884 0.046642 BFGS: 39 09:37:11 -735.493551 0.047331 BFGS: 40 09:37:12 -735.494162 0.048135 BFGS: 41 09:37:13 -735.494764 0.048804 BFGS: 42 09:37:14 -735.495378 0.049101 BFGS: 43 09:37:15 -735.495973 0.048877 BFGS: 44 09:37:16 -735.496467 0.048246 BFGS: 45 09:37:17 -735.496843 0.047579 BFGS: 46 09:37:19 -735.497177 0.047087 BFGS: 47 09:37:20 -735.497561 0.046765 BFGS: 48 09:37:22 -735.498040 0.046560 BFGS: 49 09:37:23 -735.498623 0.046333 BFGS: 50 09:37:23 -735.499316 0.045843 BFGS: 51 09:37:24 -735.500133 0.044812 BFGS: 52 09:37:25 -735.501040 0.043066 BFGS: 53 09:37:27 -735.501915 0.040828 BFGS: 54 09:37:29 -735.502666 0.038684 BFGS: 55 09:37:30 -735.503361 0.036904 BFGS: 56 09:37:31 -735.504160 0.035258 BFGS: 57 09:37:32 -735.505165 0.033481 BFGS: 58 09:37:34 -735.506341 0.031434 BFGS: 59 09:37:35 -735.507548 0.029137 BFGS: 60 09:37:37 -735.508665 0.033597 BFGS: 61 09:37:39 -735.509649 0.035185 BFGS: 62 09:37:40 -735.510495 0.023115 BFGS: 63 09:37:42 -735.511230 0.022724 BFGS: 64 09:37:44 -735.511930 0.022705 BFGS: 65 09:37:45 -735.512682 0.026567 BFGS: 66 09:37:47 -735.513503 0.031513 BFGS: 67 09:37:50 -735.514310 0.028591 BFGS: 68 09:37:52 -735.514995 0.019388 BFGS: 69 09:37:54 -735.515525 0.024034 BFGS: 70 09:37:55 -735.515946 0.018853 BFGS: 71 09:37:56 -735.516328 0.013640 BFGS: 72 09:37:58 -735.516707 0.014953 BFGS: 73 09:37:59 -735.517073 0.019223 BFGS: 74 09:38:00 -735.517390 0.019510 BFGS: 75 09:38:01 -735.517635 0.012748 BFGS: 76 09:38:02 -735.517818 0.009992 BFGS: 77 09:38:02 -735.517951 0.008224 BFGS: 78 09:38:03 -735.518038 0.008929 BFGS: 79 09:38:04 -735.518090 0.005890 BFGS: 80 09:38:06 -735.518123 0.004584 BFGS: 81 09:38:07 -735.518148 0.005183 BFGS: 82 09:38:08 -735.518169 0.005024 BFGS: 83 09:38:09 -735.518188 0.003441 BFGS: 84 09:38:12 -735.518202 0.002896 BFGS: 85 09:38:14 -735.518212 0.002586 BFGS: 86 09:38:16 -735.518218 0.002115 BFGS: 87 09:38:17 -735.518222 0.001731 BFGS: 88 09:38:19 -735.518226 0.001615 BFGS: 89 09:38:21 -735.518229 0.001548 BFGS: 90 09:38:23 -735.518233 0.001581 BFGS: 91 09:38:24 -735.518237 0.001396 BFGS: 92 09:38:25 -735.518240 0.001467 BFGS: 93 09:38:26 -735.518244 0.001786 BFGS: 94 09:38:27 -735.518247 0.001564 BFGS: 95 09:38:28 -735.518250 0.001242 BFGS: 96 09:38:30 -735.518252 0.001134 BFGS: 97 09:38:31 -735.518253 0.001143 BFGS: 98 09:38:33 -735.518255 0.001144 BFGS: 99 09:38:34 -735.518256 0.001136 BFGS: 100 09:38:36 -735.518257 0.001123 BFGS: 101 09:38:36 -735.518258 0.001111 BFGS: 102 09:38:39 -735.518259 0.001109 BFGS: 103 09:38:42 -735.518260 0.001115 BFGS: 104 09:38:44 -735.518261 0.001126 BFGS: 105 09:38:46 -735.518261 0.001136 BFGS: 106 09:38:48 -735.518262 0.001139 BFGS: 107 09:38:51 -735.518263 0.001129 BFGS: 108 09:38:51 -735.518263 0.001108 BFGS: 109 09:38:53 -735.518264 0.001079 BFGS: 110 09:38:54 -735.518264 0.001049 BFGS: 111 09:38:55 -735.518265 0.001022 BFGS: 112 09:38:56 -735.518265 0.001002 BFGS: 113 09:38:57 -735.518266 0.000990 BFGS: 114 09:38:57 -735.518266 0.000985 BFGS: 115 09:38:58 -735.518266 0.000982 BFGS: 116 09:38:59 -735.518267 0.000976 BFGS: 117 09:39:00 -735.518267 0.000963 BFGS: 118 09:39:01 -735.518268 0.000940 BFGS: 119 09:39:02 -735.518268 0.000904 BFGS: 120 09:39:03 -735.518269 0.000854 BFGS: 121 09:39:03 -735.518270 0.000796 BFGS: 122 09:39:04 -735.518271 0.000977 BFGS: 123 09:39:05 -735.518272 0.001061 BFGS: 124 09:39:06 -735.518274 0.000982 BFGS: 125 09:39:08 -735.518276 0.001294 BFGS: 126 09:39:08 -735.518278 0.001344 BFGS: 127 09:39:09 -735.518280 0.001020 BFGS: 128 09:39:09 -735.518281 0.000699 BFGS: 129 09:39:10 -735.518282 0.000463 BFGS: 130 09:39:11 -735.518282 0.000311 BFGS: 131 09:39:12 -735.518282 0.000336 BFGS: 132 09:39:12 -735.518282 0.000316 BFGS: 133 09:39:13 -735.518282 0.000311 BFGS: 134 09:39:14 -735.518283 0.000307 BFGS: 135 09:39:15 -735.518283 0.000264 BFGS: 136 09:39:15 -735.518283 0.000192 BFGS: 137 09:39:16 -735.518283 0.000147 BFGS: 138 09:39:16 -735.518283 0.000151 BFGS: 139 09:39:16 -735.518283 0.000160 BFGS: 140 09:39:17 -735.518283 0.000154 BFGS: 141 09:39:18 -735.518283 0.000129 BFGS: 142 09:39:19 -735.518283 0.000130 BFGS: 143 09:39:20 -735.518283 0.000093 BFGS: 144 09:39:20 -735.518283 0.000081 BFGS: 145 09:39:21 -735.518283 0.000064 BFGS: 146 09:39:21 -735.518283 0.000076 BFGS: 147 09:39:23 -735.518283 0.000091 BFGS: 148 09:39:24 -735.518283 0.000095 BFGS: 149 09:39:25 -735.518283 0.000078 BFGS: 150 09:39:26 -735.518283 0.000052 BFGS: 151 09:39:28 -735.518283 0.000051 BFGS: 152 09:39:29 -735.518283 0.000050 BFGS: 153 09:39:31 -735.518283 0.000048 BFGS: 154 09:39:32 -735.518283 0.000046 BFGS: 155 09:39:33 -735.518283 0.000049 BFGS: 156 09:39:34 -735.518283 0.000044 BFGS: 157 09:39:35 -735.518283 0.000046 BFGS: 158 09:39:36 -735.518283 0.000047 BFGS: 159 09:39:36 -735.518283 0.000048 BFGS: 160 09:39:37 -735.518283 0.000048 BFGS: 161 09:39:37 -735.518283 0.000048 BFGS: 162 09:39:37 -735.518283 0.000048 BFGS: 163 09:39:38 -735.518283 0.000047 BFGS: 164 09:39:39 -735.518283 0.000047 BFGS: 165 09:39:39 -735.518283 0.000040 BFGS: 166 09:39:40 -735.518283 0.000038 BFGS: 167 09:39:40 -735.518283 0.000037 BFGS: 168 09:39:41 -735.518283 0.000046 BFGS: 169 09:39:42 -735.518283 0.000065 BFGS: 170 09:39:42 -735.518283 0.000086 BFGS: 171 09:39:44 -735.518283 0.000089 BFGS: 172 09:39:45 -735.518283 0.000060 BFGS: 173 09:39:46 -735.518283 0.000042 BFGS: 174 09:39:47 -735.518283 0.000034 BFGS: 175 09:39:47 -735.518283 0.000021 BFGS: 176 09:39:48 -735.518283 0.000025 BFGS: 177 09:39:49 -735.518283 0.000027 BFGS: 178 09:39:49 -735.518283 0.000024 BFGS: 179 09:39:50 -735.518283 0.000014 BFGS: 180 09:39:51 -735.518283 0.000007 BFGS: 181 09:39:52 -735.518283 0.000006 BFGS: 182 09:39:53 -735.518283 0.000006 BFGS: 183 09:39:53 -735.518283 0.000006 BFGS: 184 09:39:54 -735.518283 0.000007 BFGS: 185 09:39:55 -735.518283 0.000006 BFGS: 186 09:39:55 -735.518283 0.000004 BFGS: 187 09:39:56 -735.518283 0.000002 BFGS: 188 09:39:57 -735.518283 0.000001 BFGS: 189 09:39:58 -735.518283 0.000001 BFGS: 190 09:39:59 -735.518283 0.000001 BFGS: 191 09:40:00 -735.518283 0.000001 BFGS: 192 09:40:00 -735.518283 0.000001 BFGS: 193 09:40:01 -735.518283 0.000000 BFGS: 194 09:40:02 -735.518283 0.000000 BFGS: 195 09:40:03 -735.518283 0.000000 BFGS: 196 09:40:04 -735.518283 0.000000 BFGS: 197 09:40:06 -735.518283 0.000000 BFGS: 198 09:40:06 -735.518283 0.000000 BFGS: 199 09:40:07 -735.518283 0.000000 BFGS: 200 09:40:07 -735.518283 0.000000 BFGS: 201 09:40:07 -735.518283 0.000000 BFGS: 202 09:40:08 -735.518283 0.000000 BFGS: 203 09:40:09 -735.518283 0.000000 BFGS: 204 09:40:10 -735.518283 0.000000 BFGS: 205 09:40:10 -735.518283 0.000000 BFGS: 206 09:40:12 -735.518283 0.000000 BFGS: 207 09:40:13 -735.518283 0.000000 BFGS: 208 09:40:14 -735.518283 0.000000 BFGS: 209 09:40:15 -735.518283 0.000000 BFGS: 210 09:40:16 -735.518283 0.000000 BFGS: 211 09:40:18 -735.518283 0.000000 BFGS: 212 09:40:18 -735.518283 0.000000 BFGS: 213 09:40:20 -735.518283 0.000000 BFGS: 214 09:40:20 -735.518283 0.000000 BFGS: 215 09:40:21 -735.518283 0.000000 BFGS: 216 09:40:21 -735.518283 0.000000 BFGS: 217 09:40:22 -735.518283 0.000000 BFGS: 218 09:40:23 -735.518283 0.000000 BFGS: 219 09:40:23 -735.518283 0.000000 BFGS: 220 09:40:24 -735.518283 0.000000 BFGS: 221 09:40:24 -735.518283 0.000000 BFGS: 222 09:40:25 -735.518283 0.000000 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