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 15:18:41 -734.755306 0.825034 BFGS: 1 15:18:42 -734.930718 0.453945 BFGS: 2 15:18:43 -735.052352 0.237760 BFGS: 3 15:18:44 -735.071608 0.240437 BFGS: 4 15:18:44 -735.111023 0.236097 BFGS: 5 15:18:45 -735.130148 0.227397 BFGS: 6 15:18:46 -735.150782 0.216567 BFGS: 7 15:18:47 -735.169192 0.212190 BFGS: 8 15:18:47 -735.190006 0.206831 BFGS: 9 15:18:48 -735.207810 0.204690 BFGS: 10 15:18:48 -735.223672 0.207940 BFGS: 11 15:18:49 -735.238583 0.209251 BFGS: 12 15:18:50 -735.255031 0.205862 BFGS: 13 15:18:50 -735.274069 0.196160 BFGS: 14 15:18:51 -735.292541 0.183795 BFGS: 15 15:18:51 -735.310538 0.171169 BFGS: 16 15:18:52 -735.327073 0.159575 BFGS: 17 15:18:52 -735.341396 0.149531 BFGS: 18 15:18:53 -735.353388 0.141164 BFGS: 19 15:18:54 -735.363913 0.134367 BFGS: 20 15:18:54 -735.374242 0.129196 BFGS: 21 15:18:55 -735.387404 0.123023 BFGS: 22 15:18:56 -735.401223 0.115050 BFGS: 23 15:18:56 -735.414197 0.104814 BFGS: 24 15:18:57 -735.425324 0.092982 BFGS: 25 15:18:57 -735.434667 0.081867 BFGS: 26 15:18:57 -735.442874 0.070568 BFGS: 27 15:18:58 -735.450658 0.068180 BFGS: 28 15:18:58 -735.457870 0.068030 BFGS: 29 15:18:59 -735.464937 0.060107 BFGS: 30 15:19:00 -735.470858 0.065028 BFGS: 31 15:19:00 -735.475917 0.059596 BFGS: 32 15:19:01 -735.479954 0.050889 BFGS: 33 15:19:02 -735.483307 0.048528 BFGS: 34 15:19:03 -735.486262 0.043628 BFGS: 35 15:19:04 -735.488835 0.045235 BFGS: 36 15:19:04 -735.490784 0.045899 BFGS: 37 15:19:05 -735.492050 0.046203 BFGS: 38 15:19:06 -735.492884 0.046642 BFGS: 39 15:19:07 -735.493551 0.047331 BFGS: 40 15:19:07 -735.494162 0.048135 BFGS: 41 15:19:08 -735.494764 0.048804 BFGS: 42 15:19:09 -735.495378 0.049101 BFGS: 43 15:19:09 -735.495973 0.048877 BFGS: 44 15:19:10 -735.496467 0.048246 BFGS: 45 15:19:10 -735.496843 0.047579 BFGS: 46 15:19:11 -735.497177 0.047087 BFGS: 47 15:19:11 -735.497561 0.046765 BFGS: 48 15:19:12 -735.498040 0.046560 BFGS: 49 15:19:12 -735.498623 0.046333 BFGS: 50 15:19:13 -735.499316 0.045843 BFGS: 51 15:19:13 -735.500133 0.044812 BFGS: 52 15:19:14 -735.501040 0.043066 BFGS: 53 15:19:14 -735.501915 0.040828 BFGS: 54 15:19:15 -735.502666 0.038684 BFGS: 55 15:19:15 -735.503361 0.036904 BFGS: 56 15:19:16 -735.504160 0.035258 BFGS: 57 15:19:17 -735.505165 0.033481 BFGS: 58 15:19:17 -735.506341 0.031434 BFGS: 59 15:19:18 -735.507548 0.029137 BFGS: 60 15:19:19 -735.508665 0.033597 BFGS: 61 15:19:19 -735.509649 0.035185 BFGS: 62 15:19:20 -735.510495 0.023115 BFGS: 63 15:19:20 -735.511230 0.022724 BFGS: 64 15:19:20 -735.511930 0.022705 BFGS: 65 15:19:21 -735.512682 0.026567 BFGS: 66 15:19:21 -735.513503 0.031513 BFGS: 67 15:19:22 -735.514310 0.028591 BFGS: 68 15:19:22 -735.514995 0.019388 BFGS: 69 15:19:23 -735.515525 0.024034 BFGS: 70 15:19:23 -735.515946 0.018853 BFGS: 71 15:19:24 -735.516328 0.013640 BFGS: 72 15:19:25 -735.516707 0.014953 BFGS: 73 15:19:25 -735.517073 0.019223 BFGS: 74 15:19:25 -735.517390 0.019510 BFGS: 75 15:19:25 -735.517635 0.012748 BFGS: 76 15:19:26 -735.517818 0.009992 BFGS: 77 15:19:26 -735.517951 0.008224 BFGS: 78 15:19:26 -735.518038 0.008929 BFGS: 79 15:19:27 -735.518090 0.005890 BFGS: 80 15:19:27 -735.518123 0.004584 BFGS: 81 15:19:27 -735.518148 0.005183 BFGS: 82 15:19:27 -735.518169 0.005024 BFGS: 83 15:19:28 -735.518188 0.003441 BFGS: 84 15:19:28 -735.518202 0.002896 BFGS: 85 15:19:29 -735.518212 0.002586 BFGS: 86 15:19:29 -735.518218 0.002115 BFGS: 87 15:19:30 -735.518222 0.001731 BFGS: 88 15:19:30 -735.518226 0.001615 BFGS: 89 15:19:31 -735.518229 0.001548 BFGS: 90 15:19:31 -735.518233 0.001581 BFGS: 91 15:19:32 -735.518237 0.001396 BFGS: 92 15:19:33 -735.518240 0.001467 BFGS: 93 15:19:33 -735.518244 0.001786 BFGS: 94 15:19:34 -735.518247 0.001564 BFGS: 95 15:19:34 -735.518250 0.001242 BFGS: 96 15:19:34 -735.518252 0.001134 BFGS: 97 15:19:35 -735.518253 0.001143 BFGS: 98 15:19:35 -735.518255 0.001144 BFGS: 99 15:19:36 -735.518256 0.001136 BFGS: 100 15:19:36 -735.518257 0.001123 BFGS: 101 15:19:36 -735.518258 0.001111 BFGS: 102 15:19:37 -735.518259 0.001109 BFGS: 103 15:19:37 -735.518260 0.001115 BFGS: 104 15:19:37 -735.518261 0.001126 BFGS: 105 15:19:38 -735.518261 0.001136 BFGS: 106 15:19:38 -735.518262 0.001139 BFGS: 107 15:19:38 -735.518263 0.001129 BFGS: 108 15:19:39 -735.518263 0.001108 BFGS: 109 15:19:39 -735.518264 0.001079 BFGS: 110 15:19:39 -735.518264 0.001049 BFGS: 111 15:19:39 -735.518265 0.001022 BFGS: 112 15:19:39 -735.518265 0.001002 BFGS: 113 15:19:39 -735.518266 0.000990 BFGS: 114 15:19:40 -735.518266 0.000985 BFGS: 115 15:19:40 -735.518266 0.000982 BFGS: 116 15:19:40 -735.518267 0.000976 BFGS: 117 15:19:41 -735.518267 0.000963 BFGS: 118 15:19:41 -735.518268 0.000940 BFGS: 119 15:19:41 -735.518268 0.000904 BFGS: 120 15:19:41 -735.518269 0.000854 BFGS: 121 15:19:42 -735.518270 0.000796 BFGS: 122 15:19:42 -735.518271 0.000977 BFGS: 123 15:19:43 -735.518272 0.001061 BFGS: 124 15:19:43 -735.518274 0.000982 BFGS: 125 15:19:43 -735.518276 0.001294 BFGS: 126 15:19:44 -735.518278 0.001344 BFGS: 127 15:19:44 -735.518280 0.001020 BFGS: 128 15:19:45 -735.518281 0.000699 BFGS: 129 15:19:46 -735.518282 0.000463 BFGS: 130 15:19:46 -735.518282 0.000311 BFGS: 131 15:19:47 -735.518282 0.000336 BFGS: 132 15:19:48 -735.518282 0.000316 BFGS: 133 15:19:48 -735.518282 0.000311 BFGS: 134 15:19:49 -735.518283 0.000307 BFGS: 135 15:19:49 -735.518283 0.000264 BFGS: 136 15:19:50 -735.518283 0.000192 BFGS: 137 15:19:50 -735.518283 0.000147 BFGS: 138 15:19:50 -735.518283 0.000151 BFGS: 139 15:19:50 -735.518283 0.000160 BFGS: 140 15:19:51 -735.518283 0.000154 BFGS: 141 15:19:51 -735.518283 0.000129 BFGS: 142 15:19:52 -735.518283 0.000130 BFGS: 143 15:19:52 -735.518283 0.000093 BFGS: 144 15:19:53 -735.518283 0.000081 BFGS: 145 15:19:53 -735.518283 0.000064 BFGS: 146 15:19:54 -735.518283 0.000076 BFGS: 147 15:19:55 -735.518283 0.000091 BFGS: 148 15:19:55 -735.518283 0.000095 BFGS: 149 15:19:56 -735.518283 0.000078 BFGS: 150 15:19:57 -735.518283 0.000052 BFGS: 151 15:19:57 -735.518283 0.000051 BFGS: 152 15:19:58 -735.518283 0.000050 BFGS: 153 15:19:58 -735.518283 0.000048 BFGS: 154 15:19:59 -735.518283 0.000046 BFGS: 155 15:20:00 -735.518283 0.000049 BFGS: 156 15:20:00 -735.518283 0.000044 BFGS: 157 15:20:01 -735.518283 0.000046 BFGS: 158 15:20:01 -735.518283 0.000047 BFGS: 159 15:20:01 -735.518283 0.000048 BFGS: 160 15:20:02 -735.518283 0.000048 BFGS: 161 15:20:02 -735.518283 0.000048 BFGS: 162 15:20:03 -735.518283 0.000048 BFGS: 163 15:20:03 -735.518283 0.000047 BFGS: 164 15:20:04 -735.518283 0.000047 BFGS: 165 15:20:04 -735.518283 0.000040 BFGS: 166 15:20:05 -735.518283 0.000038 BFGS: 167 15:20:05 -735.518283 0.000037 BFGS: 168 15:20:05 -735.518283 0.000046 BFGS: 169 15:20:05 -735.518283 0.000065 BFGS: 170 15:20:05 -735.518283 0.000086 BFGS: 171 15:20:06 -735.518283 0.000089 BFGS: 172 15:20:06 -735.518283 0.000060 BFGS: 173 15:20:06 -735.518283 0.000042 BFGS: 174 15:20:07 -735.518283 0.000034 BFGS: 175 15:20:07 -735.518283 0.000021 BFGS: 176 15:20:07 -735.518283 0.000025 BFGS: 177 15:20:08 -735.518283 0.000027 BFGS: 178 15:20:08 -735.518283 0.000024 BFGS: 179 15:20:09 -735.518283 0.000014 BFGS: 180 15:20:09 -735.518283 0.000007 BFGS: 181 15:20:10 -735.518283 0.000006 BFGS: 182 15:20:10 -735.518283 0.000006 BFGS: 183 15:20:11 -735.518283 0.000006 BFGS: 184 15:20:11 -735.518283 0.000007 BFGS: 185 15:20:12 -735.518283 0.000006 BFGS: 186 15:20:12 -735.518283 0.000004 BFGS: 187 15:20:12 -735.518283 0.000002 BFGS: 188 15:20:13 -735.518283 0.000001 BFGS: 189 15:20:13 -735.518283 0.000001 BFGS: 190 15:20:14 -735.518283 0.000001 BFGS: 191 15:20:14 -735.518283 0.000001 BFGS: 192 15:20:14 -735.518283 0.000001 BFGS: 193 15:20:15 -735.518283 0.000000 BFGS: 194 15:20:15 -735.518283 0.000000 BFGS: 195 15:20:16 -735.518283 0.000000 BFGS: 196 15:20:16 -735.518283 0.000000 BFGS: 197 15:20:17 -735.518283 0.000000 BFGS: 198 15:20:17 -735.518283 0.000000 BFGS: 199 15:20:18 -735.518283 0.000000 BFGS: 200 15:20:18 -735.518283 0.000000 BFGS: 201 15:20:18 -735.518283 0.000000 BFGS: 202 15:20:19 -735.518283 0.000000 BFGS: 203 15:20:19 -735.518283 0.000000 BFGS: 204 15:20:20 -735.518283 0.000000 BFGS: 205 15:20:20 -735.518283 0.000000 BFGS: 206 15:20:21 -735.518283 0.000000 BFGS: 207 15:20:21 -735.518283 0.000000 BFGS: 208 15:20:21 -735.518283 0.000000 BFGS: 209 15:20:22 -735.518283 0.000000 BFGS: 210 15:20:22 -735.518283 0.000000 BFGS: 211 15:20:22 -735.518283 0.000000 BFGS: 212 15:20:23 -735.518283 0.000000 BFGS: 213 15:20:23 -735.518283 0.000000 BFGS: 214 15:20:23 -735.518283 0.000000 BFGS: 215 15:20:24 -735.518283 0.000000 BFGS: 216 15:20:24 -735.518283 0.000000 BFGS: 217 15:20:24 -735.518283 0.000000 BFGS: 218 15:20:24 -735.518283 0.000000 BFGS: 219 15:20:24 -735.518283 0.000000 BFGS: 220 15:20:25 -735.518283 0.000000 BFGS: 221 15:20:25 -735.518283 0.000000 BFGS: 222 15:20:25 -735.518283 0.000000 Minimization converged after 222 steps. Maximum force component: 9.683803792045419e-09 eV/Angstrom Maximum stress component: 4.6198410589127835e-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. 0.49873139 0.25 ] [0.5 0.99873139 0.25 ] [1. 0.50126861 0.75 ] [0.5 0.00126861 0.75 ] [0.3122552 0.9630889 0.60020821] [0.6877448 0.9630889 0.89979179] [0.8122552 0.4630889 0.60020821] [0.1877448 0.4630889 0.89979179] [0.6877448 0.0369111 0.39979179] [0.3122552 0.0369111 0.10020821] [0.1877448 0.5369111 0.39979179] [0.8122552 0.5369111 0.10020821] [0.14716519 0.06647019 0.79594895] [0.85283481 0.06647019 0.70405105] [0.64716519 0.56647019 0.79594895] [0.35283481 0.56647019 0.70405105] [0.85283481 0.93352981 0.20405105] [0.14716519 0.93352981 0.29594895] [0.35283481 0.43352981 0.20405105] [0.64716519 0.43352981 0.29594895] [0.14790938 0.93340676 0.66975802] [0.85209062 0.93340676 0.83024198] [0.64790938 0.43340676 0.66975802] [0.35209062 0.43340676 0.83024198] [0.85209062 0.06659324 0.33024198] [0.14790938 0.06659324 0.16975802] [0.35209062 0.56659324 0.33024198] [0.64790938 0.56659324 0.16975802] [0.09181312 0.958201 0.49218288] [0.90818688 0.958201 0.00781712] [0.59181312 0.458201 0.49218288] [0.40818688 0.458201 0.00781712] [0.90818688 0.041799 0.50781712] [0.09181312 0.041799 0.99218288] [0.40818688 0.541799 0.50781712] [0.59181312 0.541799 0.99218288] [0.60797082 0.31750814 0.80088274] [0.39202918 0.31750814 0.69911726] [0.10797082 0.81750814 0.80088274] [0.89202918 0.81750814 0.69911726] [0.39202918 0.68249186 0.19911726] [0.60797082 0.68249186 0.30088274] [0.89202918 0.18249186 0.19911726] [0.10797082 0.18249186 0.30088274] [0.54024217 0.24764369 0.68183706] [0.45975783 0.24764369 0.81816294] [0.04024217 0.74764369 0.68183706] [0.95975783 0.74764369 0.81816294] [0.45975783 0.75235631 0.31816294] [0.54024217 0.75235631 0.18183706] [0.95975783 0.25235631 0.31816294] [0.04024217 0.25235631 0.18183706] [0.77314649 0.13139293 0.6425103 ] [0.22685351 0.13139293 0.8574897 ] [0.27314649 0.63139293 0.6425103 ] [0.72685351 0.63139293 0.8574897 ] [0.22685351 0.86860707 0.3574897 ] [0.77314649 0.86860707 0.1425103 ] [0.72685351 0.36860707 0.3574897 ] [0.27314649 0.36860707 0.1425103 ] [0.25710143 0.7714461 0.75034918] [0.74289857 0.7714461 0.74965082] [0.75710143 0.2714461 0.75034918] [0.24289857 0.2714461 0.74965082] [0.74289857 0.2285539 0.24965082] [0.25710143 0.2285539 0.25034918] [0.24289857 0.7285539 0.24965082] [0.75710143 0.7285539 0.25034918] [0.67675637 0.2285877 0.87736721] [0.32324363 0.2285877 0.62263279] [0.17675637 0.7285877 0.87736721] [0.82324363 0.7285877 0.62263279] [0.32324363 0.7714123 0.12263279] [0.67675637 0.7714123 0.37736721] [0.82324363 0.2714123 0.12263279] [0.17675637 0.2714123 0.37736721] [0.69324903 0.09219246 0.76711399] [0.30675097 0.09219246 0.73288601] [0.19324903 0.59219246 0.76711399] [0.80675097 0.59219246 0.73288601] [0.30675097 0.90780754 0.23288601] [0.69324903 0.90780754 0.26711399] [0.80675097 0.40780754 0.23288601] [0.19324903 0.40780754 0.26711399] [0.55248371 0.09849138 0.60102045] [0.44751629 0.09849138 0.89897955] [0.05248371 0.59849138 0.60102045] [0.94751629 0.59849138 0.89897955] [0.44751629 0.90150862 0.39897955] [0.55248371 0.90150862 0.10102045] [0.94751629 0.40150862 0.39897955] [0.05248371 0.40150862 0.10102045] [0.23368304 0.88212169 0.59351283] [0.76631696 0.88212169 0.90648717] [0.73368304 0.38212169 0.59351283] [0.26631696 0.38212169 0.90648717] [0.76631696 0.11787831 0.40648717] [0.23368304 0.11787831 0.09351283] [0.26631696 0.61787831 0.40648717] [0.73368304 0.61787831 0.09351283] [0.53738811 0.74158126 0.81023126] [0.46261189 0.74158126 0.68976874] [0.03738811 0.24158126 0.81023126] [0.96261189 0.24158126 0.68976874] [0.46261189 0.25841874 0.18976874] [0.53738811 0.25841874 0.31023126] [0.96261189 0.75841874 0.18976874] [0.03738811 0.75841874 0.31023126] [0.4754101 0.65308753 0.49632632] [0.5245899 0.65308753 0.00367368] [0.9754101 0.15308753 0.49632632] [0.0245899 0.15308753 0.00367368] [0.5245899 0.34691247 0.50367368] [0.4754101 0.34691247 0.99632632] [0.0245899 0.84691247 0.50367368] [0.9754101 0.84691247 0.99632632] [0.60561938 0.67583726 0.67471246] [0.39438062 0.67583726 0.82528754] [0.10561938 0.17583726 0.67471246] [0.89438062 0.17583726 0.82528754] [0.39438062 0.32416274 0.32528754] [0.60561938 0.32416274 0.17471246] [0.89438062 0.82416274 0.32528754] [0.10561938 0.82416274 0.17471246] [0.56631931 0.61064061 0.49010917] [0.43368069 0.61064061 0.00989083] [0.06631931 0.11064061 0.49010917] [0.93368069 0.11064061 0.00989083] [0.43368069 0.38935939 0.50989083] [0.56631931 0.38935939 0.99010917] [0.93368069 0.88935939 0.50989083] [0.06631931 0.88935939 0.99010917] [0.44911579 0.89287041 0.63941395] [0.55088421 0.89287041 0.86058605] [0.94911579 0.39287041 0.63941395] [0.05088421 0.39287041 0.86058605] [0.55088421 0.10712959 0.36058605] [0.44911579 0.10712959 0.13941395] [0.05088421 0.60712959 0.36058605] [0.94911579 0.60712959 0.13941395] [0.66903766 0.78483144 0.61664169] [0.33096234 0.78483144 0.88335831] [0.16903766 0.28483144 0.61664169] [0.83096234 0.28483144 0.88335831] [0.33096234 0.21516856 0.38335831] [0.66903766 0.21516856 0.11664169] [0.83096234 0.71516856 0.38335831] [0.16903766 0.71516856 0.11664169] [0.63302108 0.90790841 0.7359641 ] [0.36697892 0.90790841 0.7640359 ] [0.13302108 0.40790841 0.7359641 ] [0.86697892 0.40790841 0.7640359 ] [0.36697892 0.09209159 0.2640359 ] [0.63302108 0.09209159 0.2359641 ] [0.86697892 0.59209159 0.2640359 ] [0.13302108 0.59209159 0.2359641 ] [0.63759329 0.03913088 0.6071056 ] [0.36240671 0.03913088 0.8928944 ] [0.13759329 0.53913088 0.6071056 ] [0.86240671 0.53913088 0.8928944 ] [0.36240671 0.96086912 0.3928944 ] [0.63759329 0.96086912 0.1071056 ] [0.86240671 0.46086912 0.3928944 ] [0.13759329 0.46086912 0.1071056 ]] cellpar = Cell([[25.299526829145837, 1.9974777919951663e-20, -0.04081211440091894], [1.4686712317089423e-20, 15.06291460486466, -1.618019473192815e-18], [0.7258705247372522, -1.0408355875596877e-18, 9.879029797100468]]) forces = [[-7.68663537e-31 -7.88352966e-10 8.46828442e-29] [-8.04451717e-31 -7.88352966e-10 8.41957705e-29] [ 7.68663537e-31 7.88352966e-10 -8.46828442e-29] [ 7.68663537e-31 7.88352966e-10 -8.46828442e-29] [ 1.77778972e-09 6.90165242e-10 1.26421680e-09] [-1.77778972e-09 6.90165242e-10 -1.26421680e-09] [ 1.77778972e-09 6.90165242e-10 1.26421680e-09] [-1.77778972e-09 6.90165242e-10 -1.26421680e-09] [-1.77778972e-09 -6.90165242e-10 -1.26421680e-09] [ 1.77778972e-09 -6.90165242e-10 1.26421680e-09] [-1.77778972e-09 -6.90165242e-10 -1.26421680e-09] [ 1.77778972e-09 -6.90165242e-10 1.26421680e-09] [-2.72254382e-09 -5.62107287e-09 -1.34597225e-09] [ 2.72254382e-09 -5.62107287e-09 1.34597225e-09] [-2.72254382e-09 -5.62107287e-09 -1.34597225e-09] [ 2.72254382e-09 -5.62107287e-09 1.34597225e-09] [ 2.72254382e-09 5.62107287e-09 1.34597225e-09] [-2.72254382e-09 5.62107287e-09 -1.34597225e-09] [ 2.72254382e-09 5.62107287e-09 1.34597225e-09] [-2.72254382e-09 5.62107287e-09 -1.34597225e-09] [ 1.02972100e-09 -6.89125896e-09 -2.03661206e-09] [-1.02972100e-09 -6.89125896e-09 2.03661206e-09] [ 1.02972100e-09 -6.89125896e-09 -2.03661206e-09] [-1.02972100e-09 -6.89125896e-09 2.03661206e-09] [-1.02972100e-09 6.89125896e-09 2.03661206e-09] [ 1.02972100e-09 6.89125896e-09 -2.03661206e-09] [-1.02972100e-09 6.89125896e-09 2.03661206e-09] [ 1.02972100e-09 6.89125896e-09 -2.03661206e-09] [-1.34211983e-09 -6.84496994e-10 1.10916188e-09] [ 1.34211983e-09 -6.84496994e-10 -1.10916188e-09] [-1.34211983e-09 -6.84496994e-10 1.10916188e-09] [ 1.34211983e-09 -6.84496994e-10 -1.10916188e-09] [ 1.34211983e-09 6.84496994e-10 -1.10916188e-09] [-1.34211983e-09 6.84496994e-10 1.10916188e-09] [ 1.34211983e-09 6.84496994e-10 -1.10916188e-09] [-1.34211983e-09 6.84496994e-10 1.10916188e-09] [ 7.02349155e-10 4.03053476e-11 6.48845745e-09] [-7.02349155e-10 4.03053476e-11 -6.48845745e-09] [ 7.02349155e-10 4.03053476e-11 6.48845745e-09] [-7.02349155e-10 4.03053476e-11 -6.48845745e-09] [-7.02349155e-10 -4.03053476e-11 -6.48845745e-09] [ 7.02349155e-10 -4.03053476e-11 6.48845745e-09] [-7.02349155e-10 -4.03053476e-11 -6.48845745e-09] [ 7.02349155e-10 -4.03053476e-11 6.48845745e-09] [ 2.80623848e-09 8.86925750e-10 3.40946741e-09] [-2.80623848e-09 8.86925750e-10 -3.40946741e-09] [ 2.80623848e-09 8.86925750e-10 3.40946741e-09] [-2.80623848e-09 8.86925750e-10 -3.40946741e-09] [-2.80623848e-09 -8.86925750e-10 -3.40946741e-09] [ 2.80623848e-09 -8.86925750e-10 3.40946741e-09] [-2.80623848e-09 -8.86925750e-10 -3.40946741e-09] [ 2.80623848e-09 -8.86925750e-10 3.40946741e-09] [ 5.77633579e-09 3.36239084e-09 6.42080788e-09] [-5.77633579e-09 3.36239084e-09 -6.42080788e-09] [ 5.77633579e-09 3.36239084e-09 6.42080788e-09] [-5.77633579e-09 3.36239084e-09 -6.42080788e-09] [-5.77633579e-09 -3.36239084e-09 -6.42080788e-09] [ 5.77633579e-09 -3.36239084e-09 6.42080788e-09] [-5.77633579e-09 -3.36239084e-09 -6.42080788e-09] [ 5.77633579e-09 -3.36239084e-09 6.42080788e-09] [-2.29812444e-09 6.57643985e-09 -1.35079712e-09] [ 2.29812444e-09 6.57643985e-09 1.35079712e-09] [-2.29812444e-09 6.57643985e-09 -1.35079712e-09] [ 2.29812444e-09 6.57643985e-09 1.35079712e-09] [ 2.29812444e-09 -6.57643985e-09 1.35079712e-09] [-2.29812444e-09 -6.57643985e-09 -1.35079712e-09] [ 2.29812444e-09 -6.57643985e-09 1.35079712e-09] [-2.29812444e-09 -6.57643985e-09 -1.35079712e-09] [ 1.65090135e-09 -3.04227775e-10 -2.92729033e-10] [-1.65090135e-09 -3.04227775e-10 2.92729033e-10] [ 1.65090135e-09 -3.04227775e-10 -2.92729033e-10] [-1.65090135e-09 -3.04227775e-10 2.92729033e-10] [-1.65090135e-09 3.04227775e-10 2.92729033e-10] [ 1.65090135e-09 3.04227775e-10 -2.92729033e-10] [-1.65090135e-09 3.04227775e-10 2.92729033e-10] [ 1.65090135e-09 3.04227775e-10 -2.92729033e-10] [ 2.20110768e-09 2.16403723e-10 -3.93495725e-09] [-2.20110768e-09 2.16403723e-10 3.93495725e-09] [ 2.20110768e-09 2.16403723e-10 -3.93495725e-09] [-2.20110768e-09 2.16403723e-10 3.93495725e-09] [-2.20110768e-09 -2.16403723e-10 3.93495725e-09] [ 2.20110768e-09 -2.16403723e-10 -3.93495725e-09] [-2.20110768e-09 -2.16403723e-10 3.93495725e-09] [ 2.20110768e-09 -2.16403723e-10 -3.93495725e-09] [-1.00262457e-09 2.18407642e-09 9.07539520e-10] [ 1.00262457e-09 2.18407642e-09 -9.07539520e-10] [-1.00262457e-09 2.18407642e-09 9.07539520e-10] [ 1.00262457e-09 2.18407642e-09 -9.07539520e-10] [ 1.00262457e-09 -2.18407642e-09 -9.07539520e-10] [-1.00262457e-09 -2.18407642e-09 9.07539520e-10] [ 1.00262457e-09 -2.18407642e-09 -9.07539520e-10] [-1.00262457e-09 -2.18407642e-09 9.07539520e-10] [ 7.66556024e-10 2.21303877e-09 -9.68380379e-09] [-7.66556024e-10 2.21303877e-09 9.68380379e-09] [ 7.66556024e-10 2.21303877e-09 -9.68380379e-09] [-7.66556024e-10 2.21303877e-09 9.68380379e-09] [-7.66556024e-10 -2.21303877e-09 9.68380379e-09] [ 7.66556024e-10 -2.21303877e-09 -9.68380379e-09] [-7.66556024e-10 -2.21303877e-09 9.68380379e-09] [ 7.66556024e-10 -2.21303877e-09 -9.68380379e-09] [ 1.72451597e-10 -1.73876523e-09 4.45010869e-10] [-1.72451597e-10 -1.73876523e-09 -4.45010869e-10] [ 1.72451597e-10 -1.73876523e-09 4.45010869e-10] [-1.72451597e-10 -1.73876523e-09 -4.45010869e-10] [-1.72451597e-10 1.73876523e-09 -4.45010869e-10] [ 1.72451597e-10 1.73876523e-09 4.45010869e-10] [-1.72451597e-10 1.73876523e-09 -4.45010869e-10] [ 1.72451597e-10 1.73876523e-09 4.45010869e-10] [-1.20279119e-09 1.47512940e-09 -1.85304635e-09] [ 1.20279119e-09 1.47512940e-09 1.85304635e-09] [-1.20279119e-09 1.47512940e-09 -1.85304635e-09] [ 1.20279119e-09 1.47512940e-09 1.85304635e-09] [ 1.20279119e-09 -1.47512940e-09 1.85304635e-09] [-1.20279119e-09 -1.47512940e-09 -1.85304635e-09] [ 1.20279119e-09 -1.47512940e-09 1.85304635e-09] [-1.20279119e-09 -1.47512940e-09 -1.85304635e-09] [ 3.41381267e-09 -4.31053582e-10 1.80312343e-09] [-3.41381267e-09 -4.31053582e-10 -1.80312343e-09] [ 3.41381267e-09 -4.31053582e-10 1.80312343e-09] [-3.41381267e-09 -4.31053582e-10 -1.80312343e-09] [-3.41381267e-09 4.31053582e-10 -1.80312343e-09] [ 3.41381267e-09 4.31053582e-10 1.80312343e-09] [-3.41381267e-09 4.31053582e-10 -1.80312343e-09] [ 3.41381267e-09 4.31053582e-10 1.80312343e-09] [-1.70969849e-09 -1.34327133e-11 5.74697416e-09] [ 1.70969849e-09 -1.34327133e-11 -5.74697416e-09] [-1.70969849e-09 -1.34327133e-11 5.74697416e-09] [ 1.70969849e-09 -1.34327133e-11 -5.74697416e-09] [ 1.70969849e-09 1.34327133e-11 -5.74697416e-09] [-1.70969849e-09 1.34327133e-11 5.74697416e-09] [ 1.70969849e-09 1.34327133e-11 -5.74697416e-09] [-1.70969849e-09 1.34327133e-11 5.74697416e-09] [ 1.23977902e-09 -2.34065161e-09 -1.61798021e-09] [-1.23977902e-09 -2.34065161e-09 1.61798021e-09] [ 1.23977902e-09 -2.34065161e-09 -1.61798021e-09] [-1.23977902e-09 -2.34065161e-09 1.61798021e-09] [-1.23977902e-09 2.34065161e-09 1.61798021e-09] [ 1.23977902e-09 2.34065161e-09 -1.61798021e-09] [-1.23977902e-09 2.34065161e-09 1.61798021e-09] [ 1.23977902e-09 2.34065161e-09 -1.61798021e-09] [ 2.17297328e-09 4.57443200e-10 -1.82266722e-09] [-2.17297328e-09 4.57443200e-10 1.82266722e-09] [ 2.17297328e-09 4.57443200e-10 -1.82266722e-09] [-2.17297328e-09 4.57443200e-10 1.82266722e-09] [-2.17297328e-09 -4.57443200e-10 1.82266722e-09] [ 2.17297328e-09 -4.57443200e-10 -1.82266722e-09] [-2.17297328e-09 -4.57443200e-10 1.82266722e-09] [ 2.17297328e-09 -4.57443200e-10 -1.82266722e-09] [-3.41094619e-09 -7.26245307e-10 -2.73398903e-09] [ 3.41094619e-09 -7.26245307e-10 2.73398903e-09] [-3.41094619e-09 -7.26245307e-10 -2.73398903e-09] [ 3.41094619e-09 -7.26245307e-10 2.73398903e-09] [ 3.41094619e-09 7.26245307e-10 2.73398903e-09] [-3.41094619e-09 7.26245307e-10 -2.73398903e-09] [ 3.41094619e-09 7.26245307e-10 2.73398903e-09] [-3.41094619e-09 7.26245307e-10 -2.73398903e-09] [-2.15565451e-09 -1.40851116e-09 -1.61063730e-09] [ 2.15565451e-09 -1.40851116e-09 1.61063730e-09] [-2.15565451e-09 -1.40851116e-09 -1.61063730e-09] [ 2.15565451e-09 -1.40851116e-09 1.61063730e-09] [ 2.15565451e-09 1.40851116e-09 1.61063730e-09] [-2.15565451e-09 1.40851116e-09 -1.61063730e-09] [ 2.15565451e-09 1.40851116e-09 1.61063730e-09] [-2.15565451e-09 1.40851116e-09 -1.61063730e-09]] stress = [-2.92851076e-11 -4.61984106e-11 5.03556021e-12 -1.02581163e-26 9.31186340e-12 1.25575666e-32] energy per atom = -4.484867579925639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0