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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 ==== 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 09:39:03 -728.267159 1.272002 BFGS: 1 09:39:03 -728.844718 0.518753 BFGS: 2 09:39:06 -729.112559 0.482576 BFGS: 3 09:39:07 -729.392903 0.549037 BFGS: 4 09:39:08 -729.527862 0.401864 BFGS: 5 09:39:09 -729.641769 0.388457 BFGS: 6 09:39:11 -729.718632 0.377828 BFGS: 7 09:39:12 -729.769083 0.370792 BFGS: 8 09:39:14 -729.795635 0.367689 BFGS: 9 09:39:17 -729.815505 0.364419 BFGS: 10 09:39:19 -729.836667 0.358002 BFGS: 11 09:39:20 -729.863142 0.346148 BFGS: 12 09:39:22 -729.889425 0.332948 BFGS: 13 09:39:23 -729.916027 0.320186 BFGS: 14 09:39:24 -729.943206 0.308027 BFGS: 15 09:39:27 -729.970736 0.296366 BFGS: 16 09:39:29 -729.998367 0.285070 BFGS: 17 09:39:30 -730.025860 0.274039 BFGS: 18 09:39:31 -730.052996 0.263205 BFGS: 19 09:39:33 -730.079578 0.252524 BFGS: 20 09:39:35 -730.105436 0.241966 BFGS: 21 09:39:37 -730.130434 0.231509 BFGS: 22 09:39:40 -730.154472 0.221138 BFGS: 23 09:39:41 -730.177479 0.210841 BFGS: 24 09:39:42 -730.199416 0.200609 BFGS: 25 09:39:44 -730.220270 0.190434 BFGS: 26 09:39:47 -730.240047 0.180312 BFGS: 27 09:39:48 -730.258769 0.170237 BFGS: 28 09:39:50 -730.276469 0.160205 BFGS: 29 09:39:51 -730.293188 0.150212 BFGS: 30 09:39:53 -730.308971 0.140258 BFGS: 31 09:39:54 -730.323863 0.130339 BFGS: 32 09:39:56 -730.337908 0.120455 BFGS: 33 09:39:58 -730.351151 0.110607 BFGS: 34 09:40:00 -730.363628 0.101990 BFGS: 35 09:40:02 -730.375374 0.094390 BFGS: 36 09:40:03 -730.386416 0.086286 BFGS: 37 09:40:05 -730.396777 0.085935 BFGS: 38 09:40:06 -730.406470 0.087149 BFGS: 39 09:40:08 -730.415504 0.086446 BFGS: 40 09:40:08 -730.423878 0.083282 BFGS: 41 09:40:09 -730.431586 0.076642 BFGS: 42 09:40:10 -730.438625 0.064058 BFGS: 43 09:40:11 -730.444074 0.043718 BFGS: 44 09:40:12 -730.447465 0.038251 BFGS: 45 09:40:13 -730.451364 0.029873 BFGS: 46 09:40:14 -730.452563 0.035650 BFGS: 47 09:40:15 -730.453121 0.038321 BFGS: 48 09:40:16 -730.453838 0.039582 BFGS: 49 09:40:17 -730.454986 0.038606 BFGS: 50 09:40:18 -730.456090 0.034546 BFGS: 51 09:40:18 -730.456667 0.030425 BFGS: 52 09:40:19 -730.456900 0.028968 BFGS: 53 09:40:20 -730.457124 0.029546 BFGS: 54 09:40:21 -730.457514 0.029641 BFGS: 55 09:40:22 -730.458022 0.028785 BFGS: 56 09:40:23 -730.458480 0.028698 BFGS: 57 09:40:24 -730.458802 0.029713 BFGS: 58 09:40:26 -730.459103 0.030022 BFGS: 59 09:40:27 -730.459497 0.029249 BFGS: 60 09:40:28 -730.459944 0.027107 BFGS: 61 09:40:30 -730.460315 0.025682 BFGS: 62 09:40:32 -730.460613 0.026334 BFGS: 63 09:40:33 -730.460971 0.026541 BFGS: 64 09:40:34 -730.461504 0.025836 BFGS: 65 09:40:36 -730.462154 0.023817 BFGS: 66 09:40:37 -730.462722 0.021266 BFGS: 67 09:40:38 -730.463156 0.021642 BFGS: 68 09:40:39 -730.463600 0.021268 BFGS: 69 09:40:40 -730.464196 0.019371 BFGS: 70 09:40:41 -730.464945 0.024645 BFGS: 71 09:40:42 -730.465765 0.032741 BFGS: 72 09:40:43 -730.466627 0.033041 BFGS: 73 09:40:44 -730.467539 0.025537 BFGS: 74 09:40:45 -730.468342 0.013741 BFGS: 75 09:40:46 -730.468854 0.013807 BFGS: 76 09:40:47 -730.469181 0.015074 BFGS: 77 09:40:48 -730.469552 0.014295 BFGS: 78 09:40:49 -730.470120 0.011116 BFGS: 79 09:40:50 -730.470761 0.010605 BFGS: 80 09:40:51 -730.471153 0.008024 BFGS: 81 09:40:51 -730.471276 0.005869 BFGS: 82 09:40:53 -730.471322 0.004461 BFGS: 83 09:40:56 -730.471372 0.003745 BFGS: 84 09:40:57 -730.471424 0.004267 BFGS: 85 09:40:59 -730.471461 0.004041 BFGS: 86 09:41:01 -730.471483 0.003522 BFGS: 87 09:41:03 -730.471500 0.002799 BFGS: 88 09:41:04 -730.471514 0.001981 BFGS: 89 09:41:06 -730.471522 0.001821 BFGS: 90 09:41:08 -730.471526 0.001554 BFGS: 91 09:41:10 -730.471530 0.001403 BFGS: 92 09:41:11 -730.471534 0.001283 BFGS: 93 09:41:12 -730.471538 0.001394 BFGS: 94 09:41:13 -730.471541 0.001282 BFGS: 95 09:41:15 -730.471542 0.001026 BFGS: 96 09:41:16 -730.471544 0.000838 BFGS: 97 09:41:17 -730.471546 0.000693 BFGS: 98 09:41:18 -730.471547 0.000789 BFGS: 99 09:41:20 -730.471548 0.000699 BFGS: 100 09:41:20 -730.471548 0.000486 BFGS: 101 09:41:22 -730.471549 0.000499 BFGS: 102 09:41:23 -730.471550 0.000449 BFGS: 103 09:41:24 -730.471550 0.000373 BFGS: 104 09:41:25 -730.471550 0.000330 BFGS: 105 09:41:26 -730.471550 0.000328 BFGS: 106 09:41:27 -730.471550 0.000318 BFGS: 107 09:41:28 -730.471550 0.000308 BFGS: 108 09:41:30 -730.471550 0.000300 BFGS: 109 09:41:31 -730.471550 0.000299 BFGS: 110 09:41:32 -730.471550 0.000303 BFGS: 111 09:41:34 -730.471550 0.000307 BFGS: 112 09:41:35 -730.471550 0.000309 BFGS: 113 09:41:36 -730.471550 0.000306 BFGS: 114 09:41:38 -730.471551 0.000300 BFGS: 115 09:41:39 -730.471551 0.000292 BFGS: 116 09:41:40 -730.471551 0.000281 BFGS: 117 09:41:41 -730.471551 0.000274 BFGS: 118 09:41:42 -730.471551 0.000273 BFGS: 119 09:41:43 -730.471551 0.000276 BFGS: 120 09:41:45 -730.471551 0.000279 BFGS: 121 09:41:46 -730.471551 0.000278 BFGS: 122 09:41:47 -730.471551 0.000270 BFGS: 123 09:41:48 -730.471551 0.000250 BFGS: 124 09:41:49 -730.471551 0.000255 BFGS: 125 09:41:51 -730.471551 0.000263 BFGS: 126 09:41:52 -730.471551 0.000192 BFGS: 127 09:41:53 -730.471551 0.000158 BFGS: 128 09:41:54 -730.471551 0.000208 BFGS: 129 09:41:55 -730.471551 0.000227 BFGS: 130 09:41:55 -730.471551 0.000228 BFGS: 131 09:41:57 -730.471551 0.000202 BFGS: 132 09:41:58 -730.471551 0.000129 BFGS: 133 09:41:59 -730.471551 0.000123 BFGS: 134 09:42:00 -730.471552 0.000155 BFGS: 135 09:42:00 -730.471552 0.000170 BFGS: 136 09:42:01 -730.471552 0.000148 BFGS: 137 09:42:01 -730.471552 0.000088 BFGS: 138 09:42:02 -730.471552 0.000041 BFGS: 139 09:42:03 -730.471552 0.000027 BFGS: 140 09:42:03 -730.471552 0.000029 BFGS: 141 09:42:04 -730.471552 0.000029 BFGS: 142 09:42:05 -730.471552 0.000024 BFGS: 143 09:42:06 -730.471552 0.000019 BFGS: 144 09:42:06 -730.471552 0.000017 BFGS: 145 09:42:07 -730.471552 0.000017 BFGS: 146 09:42:07 -730.471552 0.000017 BFGS: 147 09:42:08 -730.471552 0.000017 BFGS: 148 09:42:08 -730.471552 0.000017 BFGS: 149 09:42:09 -730.471552 0.000017 BFGS: 150 09:42:09 -730.471552 0.000017 BFGS: 151 09:42:09 -730.471552 0.000017 BFGS: 152 09:42:10 -730.471552 0.000016 BFGS: 153 09:42:10 -730.471552 0.000016 BFGS: 154 09:42:11 -730.471552 0.000016 BFGS: 155 09:42:11 -730.471552 0.000015 BFGS: 156 09:42:11 -730.471552 0.000015 BFGS: 157 09:42:11 -730.471552 0.000014 BFGS: 158 09:42:12 -730.471552 0.000014 BFGS: 159 09:42:12 -730.471552 0.000017 BFGS: 160 09:42:12 -730.471552 0.000023 BFGS: 161 09:42:13 -730.471552 0.000025 BFGS: 162 09:42:14 -730.471552 0.000018 BFGS: 163 09:42:15 -730.471552 0.000012 BFGS: 164 09:42:15 -730.471552 0.000007 BFGS: 165 09:42:16 -730.471552 0.000009 BFGS: 166 09:42:16 -730.471552 0.000010 BFGS: 167 09:42:17 -730.471552 0.000009 BFGS: 168 09:42:17 -730.471552 0.000008 BFGS: 169 09:42:18 -730.471552 0.000005 BFGS: 170 09:42:19 -730.471552 0.000003 BFGS: 171 09:42:20 -730.471552 0.000003 BFGS: 172 09:42:21 -730.471552 0.000004 BFGS: 173 09:42:21 -730.471552 0.000004 BFGS: 174 09:42:22 -730.471552 0.000004 BFGS: 175 09:42:22 -730.471552 0.000003 BFGS: 176 09:42:23 -730.471552 0.000001 BFGS: 177 09:42:24 -730.471552 0.000001 BFGS: 178 09:42:24 -730.471552 0.000001 BFGS: 179 09:42:25 -730.471552 0.000001 BFGS: 180 09:42:25 -730.471552 0.000001 BFGS: 181 09:42:26 -730.471552 0.000000 BFGS: 182 09:42:27 -730.471552 0.000000 BFGS: 183 09:42:28 -730.471552 0.000000 BFGS: 184 09:42:29 -730.471552 0.000000 BFGS: 185 09:42:29 -730.471552 0.000000 BFGS: 186 09:42:30 -730.471552 0.000000 BFGS: 187 09:42:31 -730.471552 0.000000 BFGS: 188 09:42:32 -730.471552 0.000000 BFGS: 189 09:42:33 -730.471552 0.000000 BFGS: 190 09:42:34 -730.471552 0.000000 BFGS: 191 09:42:35 -730.471552 0.000000 BFGS: 192 09:42:36 -730.471552 0.000000 BFGS: 193 09:42:37 -730.471552 0.000000 BFGS: 194 09:42:38 -730.471552 0.000000 BFGS: 195 09:42:39 -730.471552 0.000000 Minimization converged after 195 steps. Maximum force component: 9.254063902328079e-09 eV/Angstrom Maximum stress component: 1.0371742643495648e-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 = [[3.13390101e-17 4.98682096e-01 2.50000000e-01] [5.00000000e-01 9.98682096e-01 2.50000000e-01] [1.59810799e-21 5.01317904e-01 7.50000000e-01] [5.00000000e-01 1.31790406e-03 7.50000000e-01] [3.10444969e-01 9.64161533e-01 6.02402586e-01] [6.89555031e-01 9.64161533e-01 8.97597414e-01] [8.10444969e-01 4.64161533e-01 6.02402586e-01] [1.89555031e-01 4.64161533e-01 8.97597414e-01] [6.89555031e-01 3.58384672e-02 3.97597414e-01] [3.10444969e-01 3.58384672e-02 1.02402586e-01] [1.89555031e-01 5.35838467e-01 3.97597414e-01] [8.10444969e-01 5.35838467e-01 1.02402586e-01] [1.44935980e-01 6.61977598e-02 7.99948314e-01] [8.55064020e-01 6.61977598e-02 7.00051686e-01] [6.44935980e-01 5.66197760e-01 7.99948314e-01] [3.55064020e-01 5.66197760e-01 7.00051686e-01] [8.55064020e-01 9.33802240e-01 2.00051686e-01] [1.44935980e-01 9.33802240e-01 2.99948314e-01] [3.55064020e-01 4.33802240e-01 2.00051686e-01] [6.44935980e-01 4.33802240e-01 2.99948314e-01] [1.46491249e-01 9.34710369e-01 6.73140826e-01] [8.53508751e-01 9.34710369e-01 8.26859174e-01] [6.46491249e-01 4.34710369e-01 6.73140826e-01] [3.53508751e-01 4.34710369e-01 8.26859174e-01] [8.53508751e-01 6.52896313e-02 3.26859174e-01] [1.46491249e-01 6.52896313e-02 1.73140826e-01] [3.53508751e-01 5.65289631e-01 3.26859174e-01] [6.46491249e-01 5.65289631e-01 1.73140826e-01] [9.04370331e-02 9.58563764e-01 4.96209916e-01] [9.09562967e-01 9.58563764e-01 3.79008382e-03] [5.90437033e-01 4.58563764e-01 4.96209916e-01] [4.09562967e-01 4.58563764e-01 3.79008382e-03] [9.09562967e-01 4.14362361e-02 5.03790084e-01] [9.04370331e-02 4.14362361e-02 9.96209916e-01] [4.09562967e-01 5.41436236e-01 5.03790084e-01] [5.90437033e-01 5.41436236e-01 9.96209916e-01] [6.06275161e-01 3.19716545e-01 8.01943294e-01] [3.93724839e-01 3.19716545e-01 6.98056706e-01] [1.06275161e-01 8.19716545e-01 8.01943294e-01] [8.93724839e-01 8.19716545e-01 6.98056706e-01] [3.93724839e-01 6.80283455e-01 1.98056706e-01] [6.06275161e-01 6.80283455e-01 3.01943294e-01] [8.93724839e-01 1.80283455e-01 1.98056706e-01] [1.06275161e-01 1.80283455e-01 3.01943294e-01] [5.39888020e-01 2.49851482e-01 6.81970988e-01] [4.60111980e-01 2.49851482e-01 8.18029012e-01] [3.98880203e-02 7.49851482e-01 6.81970988e-01] [9.60111980e-01 7.49851482e-01 8.18029012e-01] [4.60111980e-01 7.50148518e-01 3.18029012e-01] [5.39888020e-01 7.50148518e-01 1.81970988e-01] [9.60111980e-01 2.50148518e-01 3.18029012e-01] [3.98880203e-02 2.50148518e-01 1.81970988e-01] [7.75120059e-01 1.30147395e-01 6.37692884e-01] [2.24879941e-01 1.30147395e-01 8.62307116e-01] [2.75120059e-01 6.30147395e-01 6.37692884e-01] [7.24879941e-01 6.30147395e-01 8.62307116e-01] [2.24879941e-01 8.69852605e-01 3.62307116e-01] [7.75120059e-01 8.69852605e-01 1.37692884e-01] [7.24879941e-01 3.69852605e-01 3.62307116e-01] [2.75120059e-01 3.69852605e-01 1.37692884e-01] [2.54894909e-01 7.66171164e-01 7.53303918e-01] [7.45105091e-01 7.66171164e-01 7.46696082e-01] [7.54894909e-01 2.66171164e-01 7.53303918e-01] [2.45105091e-01 2.66171164e-01 7.46696082e-01] [7.45105091e-01 2.33828836e-01 2.46696082e-01] [2.54894909e-01 2.33828836e-01 2.53303918e-01] [2.45105091e-01 7.33828836e-01 2.46696082e-01] [7.54894909e-01 7.33828836e-01 2.53303918e-01] [6.73661143e-01 2.28888415e-01 8.81430074e-01] [3.26338857e-01 2.28888415e-01 6.18569926e-01] [1.73661143e-01 7.28888415e-01 8.81430074e-01] [8.26338857e-01 7.28888415e-01 6.18569926e-01] [3.26338857e-01 7.71111585e-01 1.18569926e-01] [6.73661143e-01 7.71111585e-01 3.81430074e-01] [8.26338857e-01 2.71111585e-01 1.18569926e-01] [1.73661143e-01 2.71111585e-01 3.81430074e-01] [6.94412702e-01 9.43539310e-02 7.64570868e-01] [3.05587298e-01 9.43539310e-02 7.35429132e-01] [1.94412702e-01 5.94353931e-01 7.64570868e-01] [8.05587298e-01 5.94353931e-01 7.35429132e-01] [3.05587298e-01 9.05646069e-01 2.35429132e-01] [6.94412702e-01 9.05646069e-01 2.64570868e-01] [8.05587298e-01 4.05646069e-01 2.35429132e-01] [1.94412702e-01 4.05646069e-01 2.64570868e-01] [5.52112083e-01 1.01038378e-01 6.02881788e-01] [4.47887917e-01 1.01038378e-01 8.97118212e-01] [5.21120827e-02 6.01038378e-01 6.02881788e-01] [9.47887917e-01 6.01038378e-01 8.97118212e-01] [4.47887917e-01 8.98961622e-01 3.97118212e-01] [5.52112083e-01 8.98961622e-01 1.02881788e-01] [9.47887917e-01 3.98961622e-01 3.97118212e-01] [5.21120827e-02 3.98961622e-01 1.02881788e-01] [2.31922895e-01 8.80494174e-01 6.00920644e-01] [7.68077105e-01 8.80494174e-01 8.99079356e-01] [7.31922895e-01 3.80494174e-01 6.00920644e-01] [2.68077105e-01 3.80494174e-01 8.99079356e-01] [7.68077105e-01 1.19505826e-01 3.99079356e-01] [2.31922895e-01 1.19505826e-01 1.00920644e-01] [2.68077105e-01 6.19505826e-01 3.99079356e-01] [7.31922895e-01 6.19505826e-01 1.00920644e-01] [5.36951961e-01 7.41529597e-01 8.12059539e-01] [4.63048039e-01 7.41529597e-01 6.87940461e-01] [3.69519612e-02 2.41529597e-01 8.12059539e-01] [9.63048039e-01 2.41529597e-01 6.87940461e-01] [4.63048039e-01 2.58470403e-01 1.87940461e-01] [5.36951961e-01 2.58470403e-01 3.12059539e-01] [9.63048039e-01 7.58470403e-01 1.87940461e-01] [3.69519612e-02 7.58470403e-01 3.12059539e-01] [4.75909108e-01 6.52356403e-01 4.96027801e-01] [5.24090892e-01 6.52356403e-01 3.97219907e-03] [9.75909108e-01 1.52356403e-01 4.96027801e-01] [2.40908918e-02 1.52356403e-01 3.97219907e-03] [5.24090892e-01 3.47643597e-01 5.03972199e-01] [4.75909108e-01 3.47643597e-01 9.96027801e-01] [2.40908918e-02 8.47643597e-01 5.03972199e-01] [9.75909108e-01 8.47643597e-01 9.96027801e-01] [6.04407146e-01 6.74990348e-01 6.77730275e-01] [3.95592854e-01 6.74990348e-01 8.22269725e-01] [1.04407146e-01 1.74990348e-01 6.77730275e-01] [8.95592854e-01 1.74990348e-01 8.22269725e-01] [3.95592854e-01 3.25009652e-01 3.22269725e-01] [6.04407146e-01 3.25009652e-01 1.77730275e-01] [8.95592854e-01 8.25009652e-01 3.22269725e-01] [1.04407146e-01 8.25009652e-01 1.77730275e-01] [5.65965721e-01 6.10076266e-01 4.93070717e-01] [4.34034279e-01 6.10076266e-01 6.92928321e-03] [6.59657206e-02 1.10076266e-01 4.93070717e-01] [9.34034279e-01 1.10076266e-01 6.92928321e-03] [4.34034279e-01 3.89923734e-01 5.06929283e-01] [5.65965721e-01 3.89923734e-01 9.93070717e-01] [9.34034279e-01 8.89923734e-01 5.06929283e-01] [6.59657206e-02 8.89923734e-01 9.93070717e-01] [4.49210338e-01 8.92227786e-01 6.39249759e-01] [5.50789662e-01 8.92227786e-01 8.60750241e-01] [9.49210338e-01 3.92227786e-01 6.39249759e-01] [5.07896619e-02 3.92227786e-01 8.60750241e-01] [5.50789662e-01 1.07772214e-01 3.60750241e-01] [4.49210338e-01 1.07772214e-01 1.39249759e-01] [5.07896619e-02 6.07772214e-01 3.60750241e-01] [9.49210338e-01 6.07772214e-01 1.39249759e-01] [6.68456758e-01 7.83094459e-01 6.23086587e-01] [3.31543242e-01 7.83094459e-01 8.76913413e-01] [1.68456758e-01 2.83094459e-01 6.23086587e-01] [8.31543242e-01 2.83094459e-01 8.76913413e-01] [3.31543242e-01 2.16905541e-01 3.76913413e-01] [6.68456758e-01 2.16905541e-01 1.23086587e-01] [8.31543242e-01 7.16905541e-01 3.76913413e-01] [1.68456758e-01 7.16905541e-01 1.23086587e-01] [6.33109586e-01 9.09046452e-01 7.36967423e-01] [3.66890414e-01 9.09046452e-01 7.63032577e-01] [1.33109586e-01 4.09046452e-01 7.36967423e-01] [8.66890414e-01 4.09046452e-01 7.63032577e-01] [3.66890414e-01 9.09535476e-02 2.63032577e-01] [6.33109586e-01 9.09535476e-02 2.36967423e-01] [8.66890414e-01 5.90953548e-01 2.63032577e-01] [1.33109586e-01 5.90953548e-01 2.36967423e-01] [6.37678512e-01 3.94983426e-02 6.04990262e-01] [3.62321488e-01 3.94983426e-02 8.95009738e-01] [1.37678512e-01 5.39498343e-01 6.04990262e-01] [8.62321488e-01 5.39498343e-01 8.95009738e-01] [3.62321488e-01 9.60501657e-01 3.95009738e-01] [6.37678512e-01 9.60501657e-01 1.04990262e-01] [8.62321488e-01 4.60501657e-01 3.95009738e-01] [1.37678512e-01 4.60501657e-01 1.04990262e-01]] cellpar = Cell([[25.685320701008433, -1.4027493914432446e-19, -0.07890801896315311], [-8.188001232087304e-20, 15.320350907377392, 2.786592105256315e-20], [0.722425343045388, 1.6374813298204624e-20, 9.998185643439033]]) forces = [[-4.67126288e-29 8.62180061e-09 1.56839891e-29] [-4.60794367e-29 8.62180061e-09 1.56820439e-29] [ 4.60004086e-29 -8.62180061e-09 -1.67757736e-29] [ 4.60794367e-29 -8.62180061e-09 -1.56820439e-29] [ 1.04237854e-09 -2.83174777e-09 6.29073297e-10] [-1.04237854e-09 -2.83174777e-09 -6.29073297e-10] [ 1.04237854e-09 -2.83174777e-09 6.29073297e-10] [-1.04237854e-09 -2.83174777e-09 -6.29073297e-10] [-1.04237854e-09 2.83174777e-09 -6.29073297e-10] [ 1.04237854e-09 2.83174777e-09 6.29073297e-10] [-1.04237854e-09 2.83174777e-09 -6.29073297e-10] [ 1.04237854e-09 2.83174777e-09 6.29073297e-10] [ 9.32754476e-10 5.76901605e-09 -4.33912403e-09] [-9.32754476e-10 5.76901605e-09 4.33912403e-09] [ 9.32754476e-10 5.76901605e-09 -4.33912403e-09] [-9.32754476e-10 5.76901605e-09 4.33912403e-09] [-9.32754476e-10 -5.76901605e-09 4.33912403e-09] [ 9.32754476e-10 -5.76901605e-09 -4.33912403e-09] [-9.32754476e-10 -5.76901605e-09 4.33912403e-09] [ 9.32754476e-10 -5.76901605e-09 -4.33912403e-09] [-2.03816775e-09 -8.54593795e-10 4.00739966e-09] [ 2.03816775e-09 -8.54593795e-10 -4.00739966e-09] [-2.03816775e-09 -8.54593795e-10 4.00739966e-09] [ 2.03816775e-09 -8.54593795e-10 -4.00739966e-09] [ 2.03816775e-09 8.54593795e-10 -4.00739966e-09] [-2.03816775e-09 8.54593795e-10 4.00739966e-09] [ 2.03816775e-09 8.54593795e-10 -4.00739966e-09] [-2.03816775e-09 8.54593795e-10 4.00739966e-09] [ 2.50607090e-09 -9.25406390e-09 -2.23589228e-09] [-2.50607090e-09 -9.25406390e-09 2.23589228e-09] [ 2.50607090e-09 -9.25406390e-09 -2.23589228e-09] [-2.50607090e-09 -9.25406390e-09 2.23589228e-09] [-2.50607090e-09 9.25406390e-09 2.23589228e-09] [ 2.50607090e-09 9.25406390e-09 -2.23589228e-09] [-2.50607090e-09 9.25406390e-09 2.23589228e-09] [ 2.50607090e-09 9.25406390e-09 -2.23589228e-09] [-1.54379496e-09 -3.47882993e-10 5.97819854e-09] [ 1.54379496e-09 -3.47882993e-10 -5.97819854e-09] [-1.54379496e-09 -3.47882993e-10 5.97819854e-09] [ 1.54379496e-09 -3.47882993e-10 -5.97819854e-09] [ 1.54379496e-09 3.47882993e-10 -5.97819854e-09] [-1.54379496e-09 3.47882993e-10 5.97819854e-09] [ 1.54379496e-09 3.47882993e-10 -5.97819854e-09] [-1.54379496e-09 3.47882993e-10 5.97819854e-09] [ 1.49802437e-09 -2.86011077e-09 2.59692379e-09] [-1.49802437e-09 -2.86011077e-09 -2.59692379e-09] [ 1.49802437e-09 -2.86011077e-09 2.59692379e-09] [-1.49802437e-09 -2.86011077e-09 -2.59692379e-09] [-1.49802437e-09 2.86011077e-09 -2.59692379e-09] [ 1.49802437e-09 2.86011077e-09 2.59692379e-09] [-1.49802437e-09 2.86011077e-09 -2.59692379e-09] [ 1.49802437e-09 2.86011077e-09 2.59692379e-09] [-2.17620741e-09 -1.85064006e-09 -1.28700513e-09] [ 2.17620741e-09 -1.85064006e-09 1.28700513e-09] [-2.17620741e-09 -1.85064006e-09 -1.28700513e-09] [ 2.17620741e-09 -1.85064006e-09 1.28700513e-09] [ 2.17620741e-09 1.85064006e-09 1.28700513e-09] [-2.17620741e-09 1.85064006e-09 -1.28700513e-09] [ 2.17620741e-09 1.85064006e-09 1.28700513e-09] [-2.17620741e-09 1.85064006e-09 -1.28700513e-09] [ 1.66951479e-09 -1.60534495e-09 -1.44157927e-09] [-1.66951479e-09 -1.60534495e-09 1.44157927e-09] [ 1.66951479e-09 -1.60534495e-09 -1.44157927e-09] [-1.66951479e-09 -1.60534495e-09 1.44157927e-09] [-1.66951479e-09 1.60534495e-09 1.44157927e-09] [ 1.66951479e-09 1.60534495e-09 -1.44157927e-09] [-1.66951479e-09 1.60534495e-09 1.44157927e-09] [ 1.66951479e-09 1.60534495e-09 -1.44157927e-09] [ 1.93504902e-09 -1.24838818e-09 -2.05377885e-09] [-1.93504902e-09 -1.24838818e-09 2.05377885e-09] [ 1.93504902e-09 -1.24838818e-09 -2.05377885e-09] [-1.93504902e-09 -1.24838818e-09 2.05377885e-09] [-1.93504902e-09 1.24838818e-09 2.05377885e-09] [ 1.93504902e-09 1.24838818e-09 -2.05377885e-09] [-1.93504902e-09 1.24838818e-09 2.05377885e-09] [ 1.93504902e-09 1.24838818e-09 -2.05377885e-09] [-8.64943450e-10 -2.80708559e-09 -1.76247177e-10] [ 8.64943450e-10 -2.80708559e-09 1.76247177e-10] [-8.64943450e-10 -2.80708559e-09 -1.76247177e-10] [ 8.64943450e-10 -2.80708559e-09 1.76247177e-10] [ 8.64943450e-10 2.80708559e-09 1.76247177e-10] [-8.64943450e-10 2.80708559e-09 -1.76247177e-10] [ 8.64943450e-10 2.80708559e-09 1.76247177e-10] [-8.64943450e-10 2.80708559e-09 -1.76247177e-10] [-2.86725988e-09 -3.52096427e-09 4.82063888e-09] [ 2.86725988e-09 -3.52096427e-09 -4.82063888e-09] [-2.86725988e-09 -3.52096427e-09 4.82063888e-09] [ 2.86725988e-09 -3.52096427e-09 -4.82063888e-09] [ 2.86725988e-09 3.52096427e-09 -4.82063888e-09] [-2.86725988e-09 3.52096427e-09 4.82063888e-09] [ 2.86725988e-09 3.52096427e-09 -4.82063888e-09] [-2.86725988e-09 3.52096427e-09 4.82063888e-09] [-1.41820867e-09 -2.27947231e-10 2.58613661e-09] [ 1.41820867e-09 -2.27947231e-10 -2.58613661e-09] [-1.41820867e-09 -2.27947231e-10 2.58613661e-09] [ 1.41820867e-09 -2.27947231e-10 -2.58613661e-09] [ 1.41820867e-09 2.27947231e-10 -2.58613661e-09] [-1.41820867e-09 2.27947231e-10 2.58613661e-09] [ 1.41820867e-09 2.27947231e-10 -2.58613661e-09] [-1.41820867e-09 2.27947231e-10 2.58613661e-09] [ 1.52499680e-09 9.14078855e-10 -2.73097955e-09] [-1.52499680e-09 9.14078855e-10 2.73097955e-09] [ 1.52499680e-09 9.14078855e-10 -2.73097955e-09] [-1.52499680e-09 9.14078855e-10 2.73097955e-09] [-1.52499680e-09 -9.14078855e-10 2.73097955e-09] [ 1.52499680e-09 -9.14078855e-10 -2.73097955e-09] [-1.52499680e-09 -9.14078855e-10 2.73097955e-09] [ 1.52499680e-09 -9.14078855e-10 -2.73097955e-09] [-1.01124159e-10 5.61513277e-09 1.54653833e-10] [ 1.01124159e-10 5.61513277e-09 -1.54653833e-10] [-1.01124159e-10 5.61513277e-09 1.54653833e-10] [ 1.01124159e-10 5.61513277e-09 -1.54653833e-10] [ 1.01124159e-10 -5.61513277e-09 -1.54653833e-10] [-1.01124159e-10 -5.61513277e-09 1.54653833e-10] [ 1.01124159e-10 -5.61513277e-09 -1.54653833e-10] [-1.01124159e-10 -5.61513277e-09 1.54653833e-10] [ 2.14422275e-09 5.40103922e-09 -6.30558381e-09] [-2.14422275e-09 5.40103922e-09 6.30558381e-09] [ 2.14422275e-09 5.40103922e-09 -6.30558381e-09] [-2.14422275e-09 5.40103922e-09 6.30558381e-09] [-2.14422275e-09 -5.40103922e-09 6.30558381e-09] [ 2.14422275e-09 -5.40103922e-09 -6.30558381e-09] [-2.14422275e-09 -5.40103922e-09 6.30558381e-09] [ 2.14422275e-09 -5.40103922e-09 -6.30558381e-09] [-1.98270257e-09 -8.24521512e-09 1.75498067e-09] [ 1.98270257e-09 -8.24521512e-09 -1.75498067e-09] [-1.98270257e-09 -8.24521512e-09 1.75498067e-09] [ 1.98270257e-09 -8.24521512e-09 -1.75498067e-09] [ 1.98270257e-09 8.24521512e-09 -1.75498067e-09] [-1.98270257e-09 8.24521512e-09 1.75498067e-09] [ 1.98270257e-09 8.24521512e-09 -1.75498067e-09] [-1.98270257e-09 8.24521512e-09 1.75498067e-09] [ 7.97495538e-10 -2.13622409e-09 -5.54438017e-09] [-7.97495538e-10 -2.13622409e-09 5.54438017e-09] [ 7.97495538e-10 -2.13622409e-09 -5.54438017e-09] [-7.97495538e-10 -2.13622409e-09 5.54438017e-09] [-7.97495538e-10 2.13622409e-09 5.54438017e-09] [ 7.97495538e-10 2.13622409e-09 -5.54438017e-09] [-7.97495538e-10 2.13622409e-09 5.54438017e-09] [ 7.97495538e-10 2.13622409e-09 -5.54438017e-09] [ 2.55959724e-09 8.14348765e-09 -2.48422501e-09] [-2.55959724e-09 8.14348765e-09 2.48422501e-09] [ 2.55959724e-09 8.14348765e-09 -2.48422501e-09] [-2.55959724e-09 8.14348765e-09 2.48422501e-09] [-2.55959724e-09 -8.14348765e-09 2.48422501e-09] [ 2.55959724e-09 -8.14348765e-09 -2.48422501e-09] [-2.55959724e-09 -8.14348765e-09 2.48422501e-09] [ 2.55959724e-09 -8.14348765e-09 -2.48422501e-09] [-4.57022287e-09 3.19915917e-09 3.76413473e-10] [ 4.57022287e-09 3.19915917e-09 -3.76413473e-10] [-4.57022287e-09 3.19915917e-09 3.76413473e-10] [ 4.57022287e-09 3.19915917e-09 -3.76413473e-10] [ 4.57022287e-09 -3.19915917e-09 -3.76413473e-10] [-4.57022287e-09 -3.19915917e-09 3.76413473e-10] [ 4.57022287e-09 -3.19915917e-09 -3.76413473e-10] [-4.57022287e-09 -3.19915917e-09 3.76413473e-10] [-1.66875835e-09 1.90819937e-09 -1.06555064e-09] [ 1.66875835e-09 1.90819937e-09 1.06555064e-09] [-1.66875835e-09 1.90819937e-09 -1.06555064e-09] [ 1.66875835e-09 1.90819937e-09 1.06555064e-09] [ 1.66875835e-09 -1.90819937e-09 1.06555064e-09] [-1.66875835e-09 -1.90819937e-09 -1.06555064e-09] [ 1.66875835e-09 -1.90819937e-09 1.06555064e-09] [-1.66875835e-09 -1.90819937e-09 -1.06555064e-09]] stress = [-2.09609838e-12 -1.57778278e-12 4.02205792e-13 -3.50282825e-28 1.03717426e-11 -8.07111712e-33] energy per atom = -4.454094827025129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0