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_002 ==== 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 16:18:25 -728.267159 1.272002 BFGS: 1 16:18:27 -728.844718 0.518753 BFGS: 2 16:18:28 -729.112559 0.482576 BFGS: 3 16:18:29 -729.392903 0.549037 BFGS: 4 16:18:30 -729.527862 0.401864 BFGS: 5 16:18:32 -729.641769 0.388457 BFGS: 6 16:18:33 -729.718632 0.377828 BFGS: 7 16:18:34 -729.769083 0.370792 BFGS: 8 16:18:35 -729.795635 0.367689 BFGS: 9 16:18:36 -729.815505 0.364419 BFGS: 10 16:18:37 -729.836667 0.358002 BFGS: 11 16:18:38 -729.863142 0.346148 BFGS: 12 16:18:39 -729.889425 0.332948 BFGS: 13 16:18:40 -729.916027 0.320186 BFGS: 14 16:18:41 -729.943206 0.308027 BFGS: 15 16:18:42 -729.970736 0.296366 BFGS: 16 16:18:43 -729.998367 0.285070 BFGS: 17 16:18:43 -730.025860 0.274039 BFGS: 18 16:18:44 -730.052996 0.263205 BFGS: 19 16:18:46 -730.079578 0.252524 BFGS: 20 16:18:47 -730.105436 0.241966 BFGS: 21 16:18:48 -730.130434 0.231509 BFGS: 22 16:18:49 -730.154472 0.221138 BFGS: 23 16:18:51 -730.177479 0.210841 BFGS: 24 16:18:52 -730.199416 0.200609 BFGS: 25 16:18:53 -730.220270 0.190434 BFGS: 26 16:18:54 -730.240047 0.180312 BFGS: 27 16:18:55 -730.258769 0.170237 BFGS: 28 16:18:56 -730.276469 0.160205 BFGS: 29 16:18:57 -730.293188 0.150212 BFGS: 30 16:18:58 -730.308971 0.140258 BFGS: 31 16:18:59 -730.323863 0.130339 BFGS: 32 16:19:00 -730.337908 0.120455 BFGS: 33 16:19:01 -730.351151 0.110607 BFGS: 34 16:19:02 -730.363628 0.101990 BFGS: 35 16:19:03 -730.375374 0.094390 BFGS: 36 16:19:04 -730.386416 0.086286 BFGS: 37 16:19:05 -730.396777 0.085935 BFGS: 38 16:19:06 -730.406470 0.087149 BFGS: 39 16:19:07 -730.415504 0.086446 BFGS: 40 16:19:08 -730.423878 0.083282 BFGS: 41 16:19:09 -730.431586 0.076642 BFGS: 42 16:19:10 -730.438625 0.064058 BFGS: 43 16:19:11 -730.444074 0.043718 BFGS: 44 16:19:11 -730.447465 0.038251 BFGS: 45 16:19:12 -730.451364 0.029873 BFGS: 46 16:19:13 -730.452563 0.035650 BFGS: 47 16:19:14 -730.453121 0.038321 BFGS: 48 16:19:15 -730.453838 0.039582 BFGS: 49 16:19:16 -730.454986 0.038606 BFGS: 50 16:19:17 -730.456090 0.034546 BFGS: 51 16:19:18 -730.456667 0.030425 BFGS: 52 16:19:19 -730.456900 0.028968 BFGS: 53 16:19:20 -730.457124 0.029546 BFGS: 54 16:19:21 -730.457514 0.029641 BFGS: 55 16:19:22 -730.458022 0.028785 BFGS: 56 16:19:23 -730.458480 0.028698 BFGS: 57 16:19:24 -730.458802 0.029713 BFGS: 58 16:19:24 -730.459103 0.030022 BFGS: 59 16:19:25 -730.459497 0.029249 BFGS: 60 16:19:26 -730.459944 0.027107 BFGS: 61 16:19:27 -730.460315 0.025682 BFGS: 62 16:19:28 -730.460613 0.026334 BFGS: 63 16:19:29 -730.460971 0.026541 BFGS: 64 16:19:30 -730.461504 0.025836 BFGS: 65 16:19:31 -730.462154 0.023817 BFGS: 66 16:19:32 -730.462722 0.021266 BFGS: 67 16:19:33 -730.463156 0.021642 BFGS: 68 16:19:34 -730.463600 0.021268 BFGS: 69 16:19:35 -730.464196 0.019371 BFGS: 70 16:19:36 -730.464945 0.024645 BFGS: 71 16:19:37 -730.465765 0.032741 BFGS: 72 16:19:38 -730.466627 0.033041 BFGS: 73 16:19:39 -730.467539 0.025537 BFGS: 74 16:19:40 -730.468342 0.013741 BFGS: 75 16:19:41 -730.468854 0.013807 BFGS: 76 16:19:42 -730.469181 0.015074 BFGS: 77 16:19:43 -730.469552 0.014295 BFGS: 78 16:19:44 -730.470120 0.011116 BFGS: 79 16:19:45 -730.470761 0.010605 BFGS: 80 16:19:47 -730.471153 0.008024 BFGS: 81 16:19:48 -730.471276 0.005869 BFGS: 82 16:19:48 -730.471322 0.004461 BFGS: 83 16:19:48 -730.471372 0.003745 BFGS: 84 16:19:50 -730.471424 0.004267 BFGS: 85 16:19:51 -730.471461 0.004041 BFGS: 86 16:19:52 -730.471483 0.003522 BFGS: 87 16:19:53 -730.471500 0.002799 BFGS: 88 16:19:54 -730.471514 0.001981 BFGS: 89 16:19:55 -730.471522 0.001821 BFGS: 90 16:19:55 -730.471526 0.001554 BFGS: 91 16:19:56 -730.471530 0.001403 BFGS: 92 16:19:57 -730.471534 0.001283 BFGS: 93 16:19:58 -730.471538 0.001394 BFGS: 94 16:19:59 -730.471541 0.001282 BFGS: 95 16:20:00 -730.471542 0.001026 BFGS: 96 16:20:01 -730.471544 0.000838 BFGS: 97 16:20:02 -730.471546 0.000693 BFGS: 98 16:20:03 -730.471547 0.000789 BFGS: 99 16:20:05 -730.471548 0.000699 BFGS: 100 16:20:06 -730.471548 0.000486 BFGS: 101 16:20:08 -730.471549 0.000499 BFGS: 102 16:20:09 -730.471550 0.000449 BFGS: 103 16:20:10 -730.471550 0.000373 BFGS: 104 16:20:11 -730.471550 0.000330 BFGS: 105 16:20:12 -730.471550 0.000328 BFGS: 106 16:20:13 -730.471550 0.000318 BFGS: 107 16:20:14 -730.471550 0.000308 BFGS: 108 16:20:15 -730.471550 0.000300 BFGS: 109 16:20:16 -730.471550 0.000299 BFGS: 110 16:20:17 -730.471550 0.000303 BFGS: 111 16:20:18 -730.471550 0.000307 BFGS: 112 16:20:19 -730.471550 0.000309 BFGS: 113 16:20:20 -730.471550 0.000306 BFGS: 114 16:20:21 -730.471551 0.000300 BFGS: 115 16:20:22 -730.471551 0.000292 BFGS: 116 16:20:23 -730.471551 0.000281 BFGS: 117 16:20:24 -730.471551 0.000274 BFGS: 118 16:20:25 -730.471551 0.000273 BFGS: 119 16:20:26 -730.471551 0.000276 BFGS: 120 16:20:27 -730.471551 0.000279 BFGS: 121 16:20:28 -730.471551 0.000278 BFGS: 122 16:20:29 -730.471551 0.000270 BFGS: 123 16:20:30 -730.471551 0.000250 BFGS: 124 16:20:31 -730.471551 0.000255 BFGS: 125 16:20:32 -730.471551 0.000263 BFGS: 126 16:20:33 -730.471551 0.000192 BFGS: 127 16:20:34 -730.471551 0.000158 BFGS: 128 16:20:36 -730.471551 0.000208 BFGS: 129 16:20:37 -730.471551 0.000227 BFGS: 130 16:20:37 -730.471551 0.000228 BFGS: 131 16:20:38 -730.471551 0.000202 BFGS: 132 16:20:39 -730.471551 0.000129 BFGS: 133 16:20:40 -730.471551 0.000123 BFGS: 134 16:20:41 -730.471552 0.000155 BFGS: 135 16:20:42 -730.471552 0.000170 BFGS: 136 16:20:43 -730.471552 0.000148 BFGS: 137 16:20:45 -730.471552 0.000088 BFGS: 138 16:20:46 -730.471552 0.000041 BFGS: 139 16:20:47 -730.471552 0.000027 BFGS: 140 16:20:48 -730.471552 0.000029 BFGS: 141 16:20:49 -730.471552 0.000029 BFGS: 142 16:20:50 -730.471552 0.000024 BFGS: 143 16:20:51 -730.471552 0.000019 BFGS: 144 16:20:53 -730.471552 0.000017 BFGS: 145 16:20:53 -730.471552 0.000017 BFGS: 146 16:20:53 -730.471552 0.000017 BFGS: 147 16:20:54 -730.471552 0.000017 BFGS: 148 16:20:54 -730.471552 0.000017 BFGS: 149 16:20:56 -730.471552 0.000017 BFGS: 150 16:20:57 -730.471552 0.000017 BFGS: 151 16:20:58 -730.471552 0.000017 BFGS: 152 16:21:00 -730.471552 0.000016 BFGS: 153 16:21:01 -730.471552 0.000016 BFGS: 154 16:21:02 -730.471552 0.000016 BFGS: 155 16:21:03 -730.471552 0.000015 BFGS: 156 16:21:04 -730.471552 0.000015 BFGS: 157 16:21:06 -730.471552 0.000014 BFGS: 158 16:21:06 -730.471552 0.000014 BFGS: 159 16:21:07 -730.471552 0.000017 BFGS: 160 16:21:07 -730.471552 0.000023 BFGS: 161 16:21:08 -730.471552 0.000025 BFGS: 162 16:21:09 -730.471552 0.000018 BFGS: 163 16:21:09 -730.471552 0.000012 BFGS: 164 16:21:10 -730.471552 0.000007 BFGS: 165 16:21:11 -730.471552 0.000009 BFGS: 166 16:21:13 -730.471552 0.000010 BFGS: 167 16:21:14 -730.471552 0.000009 BFGS: 168 16:21:15 -730.471552 0.000008 BFGS: 169 16:21:16 -730.471552 0.000005 BFGS: 170 16:21:17 -730.471552 0.000003 BFGS: 171 16:21:18 -730.471552 0.000003 BFGS: 172 16:21:19 -730.471552 0.000004 BFGS: 173 16:21:20 -730.471552 0.000004 BFGS: 174 16:21:21 -730.471552 0.000004 BFGS: 175 16:21:22 -730.471552 0.000003 BFGS: 176 16:21:23 -730.471552 0.000001 BFGS: 177 16:21:24 -730.471552 0.000001 BFGS: 178 16:21:25 -730.471552 0.000001 BFGS: 179 16:21:27 -730.471552 0.000001 BFGS: 180 16:21:28 -730.471552 0.000001 BFGS: 181 16:21:29 -730.471552 0.000000 BFGS: 182 16:21:30 -730.471552 0.000000 BFGS: 183 16:21:31 -730.471552 0.000000 BFGS: 184 16:21:32 -730.471552 0.000000 BFGS: 185 16:21:33 -730.471552 0.000000 BFGS: 186 16:21:34 -730.471552 0.000000 BFGS: 187 16:21:36 -730.471552 0.000000 BFGS: 188 16:21:37 -730.471552 0.000000 BFGS: 189 16:21:38 -730.471552 0.000000 BFGS: 190 16:21:39 -730.471552 0.000000 BFGS: 191 16:21:40 -730.471552 0.000000 BFGS: 192 16:21:40 -730.471552 0.000000 BFGS: 193 16:21:41 -730.471552 0.000000 BFGS: 194 16:21:42 -730.471552 0.000000 BFGS: 195 16:21:43 -730.471552 0.000000 Minimization converged after 195 steps. Maximum force component: 9.254038223216465e-09 eV/Angstrom Maximum stress component: 1.0371748737358679e-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. 0.4986821 0.25 ] [0.5 0.9986821 0.25 ] [0. 0.5013179 0.75 ] [0.5 0.0013179 0.75 ] [0.31044497 0.96416153 0.60240259] [0.68955503 0.96416153 0.89759741] [0.81044497 0.46416153 0.60240259] [0.18955503 0.46416153 0.89759741] [0.68955503 0.03583847 0.39759741] [0.31044497 0.03583847 0.10240259] [0.18955503 0.53583847 0.39759741] [0.81044497 0.53583847 0.10240259] [0.14493598 0.06619776 0.79994831] [0.85506402 0.06619776 0.70005169] [0.64493598 0.56619776 0.79994831] [0.35506402 0.56619776 0.70005169] [0.85506402 0.93380224 0.20005169] [0.14493598 0.93380224 0.29994831] [0.35506402 0.43380224 0.20005169] [0.64493598 0.43380224 0.29994831] [0.14649125 0.93471037 0.67314083] [0.85350875 0.93471037 0.82685917] [0.64649125 0.43471037 0.67314083] [0.35350875 0.43471037 0.82685917] [0.85350875 0.06528963 0.32685917] [0.14649125 0.06528963 0.17314083] [0.35350875 0.56528963 0.32685917] [0.64649125 0.56528963 0.17314083] [0.09043703 0.95856376 0.49620992] [0.90956297 0.95856376 0.00379008] [0.59043703 0.45856376 0.49620992] [0.40956297 0.45856376 0.00379008] [0.90956297 0.04143624 0.50379008] [0.09043703 0.04143624 0.99620992] [0.40956297 0.54143624 0.50379008] [0.59043703 0.54143624 0.99620992] [0.60627516 0.31971655 0.80194329] [0.39372484 0.31971655 0.69805671] [0.10627516 0.81971655 0.80194329] [0.89372484 0.81971655 0.69805671] [0.39372484 0.68028345 0.19805671] [0.60627516 0.68028345 0.30194329] [0.89372484 0.18028345 0.19805671] [0.10627516 0.18028345 0.30194329] [0.53988802 0.24985148 0.68197099] [0.46011198 0.24985148 0.81802901] [0.03988802 0.74985148 0.68197099] [0.96011198 0.74985148 0.81802901] [0.46011198 0.75014852 0.31802901] [0.53988802 0.75014852 0.18197099] [0.96011198 0.25014852 0.31802901] [0.03988802 0.25014852 0.18197099] [0.77512006 0.1301474 0.63769288] [0.22487994 0.1301474 0.86230712] [0.27512006 0.6301474 0.63769288] [0.72487994 0.6301474 0.86230712] [0.22487994 0.8698526 0.36230712] [0.77512006 0.8698526 0.13769288] [0.72487994 0.3698526 0.36230712] [0.27512006 0.3698526 0.13769288] [0.25489491 0.76617116 0.75330392] [0.74510509 0.76617116 0.74669608] [0.75489491 0.26617116 0.75330392] [0.24510509 0.26617116 0.74669608] [0.74510509 0.23382884 0.24669608] [0.25489491 0.23382884 0.25330392] [0.24510509 0.73382884 0.24669608] [0.75489491 0.73382884 0.25330392] [0.67366114 0.22888841 0.88143007] [0.32633886 0.22888841 0.61856993] [0.17366114 0.72888841 0.88143007] [0.82633886 0.72888841 0.61856993] [0.32633886 0.77111159 0.11856993] [0.67366114 0.77111159 0.38143007] [0.82633886 0.27111159 0.11856993] [0.17366114 0.27111159 0.38143007] [0.6944127 0.09435393 0.76457087] [0.3055873 0.09435393 0.73542913] [0.1944127 0.59435393 0.76457087] [0.8055873 0.59435393 0.73542913] [0.3055873 0.90564607 0.23542913] [0.6944127 0.90564607 0.26457087] [0.8055873 0.40564607 0.23542913] [0.1944127 0.40564607 0.26457087] [0.55211208 0.10103838 0.60288179] [0.44788792 0.10103838 0.89711821] [0.05211208 0.60103838 0.60288179] [0.94788792 0.60103838 0.89711821] [0.44788792 0.89896162 0.39711821] [0.55211208 0.89896162 0.10288179] [0.94788792 0.39896162 0.39711821] [0.05211208 0.39896162 0.10288179] [0.2319229 0.88049417 0.60092064] [0.7680771 0.88049417 0.89907936] [0.7319229 0.38049417 0.60092064] [0.2680771 0.38049417 0.89907936] [0.7680771 0.11950583 0.39907936] [0.2319229 0.11950583 0.10092064] [0.2680771 0.61950583 0.39907936] [0.7319229 0.61950583 0.10092064] [0.53695196 0.7415296 0.81205954] [0.46304804 0.7415296 0.68794046] [0.03695196 0.2415296 0.81205954] [0.96304804 0.2415296 0.68794046] [0.46304804 0.2584704 0.18794046] [0.53695196 0.2584704 0.31205954] [0.96304804 0.7584704 0.18794046] [0.03695196 0.7584704 0.31205954] [0.47590911 0.6523564 0.4960278 ] [0.52409089 0.6523564 0.0039722 ] [0.97590911 0.1523564 0.4960278 ] [0.02409089 0.1523564 0.0039722 ] [0.52409089 0.3476436 0.5039722 ] [0.47590911 0.3476436 0.9960278 ] [0.02409089 0.8476436 0.5039722 ] [0.97590911 0.8476436 0.9960278 ] [0.60440715 0.67499035 0.67773027] [0.39559285 0.67499035 0.82226973] [0.10440715 0.17499035 0.67773027] [0.89559285 0.17499035 0.82226973] [0.39559285 0.32500965 0.32226973] [0.60440715 0.32500965 0.17773027] [0.89559285 0.82500965 0.32226973] [0.10440715 0.82500965 0.17773027] [0.56596572 0.61007627 0.49307072] [0.43403428 0.61007627 0.00692928] [0.06596572 0.11007627 0.49307072] [0.93403428 0.11007627 0.00692928] [0.43403428 0.38992373 0.50692928] [0.56596572 0.38992373 0.99307072] [0.93403428 0.88992373 0.50692928] [0.06596572 0.88992373 0.99307072] [0.44921034 0.89222779 0.63924976] [0.55078966 0.89222779 0.86075024] [0.94921034 0.39222779 0.63924976] [0.05078966 0.39222779 0.86075024] [0.55078966 0.10777221 0.36075024] [0.44921034 0.10777221 0.13924976] [0.05078966 0.60777221 0.36075024] [0.94921034 0.60777221 0.13924976] [0.66845676 0.78309446 0.62308659] [0.33154324 0.78309446 0.87691341] [0.16845676 0.28309446 0.62308659] [0.83154324 0.28309446 0.87691341] [0.33154324 0.21690554 0.37691341] [0.66845676 0.21690554 0.12308659] [0.83154324 0.71690554 0.37691341] [0.16845676 0.71690554 0.12308659] [0.63310959 0.90904645 0.73696742] [0.36689041 0.90904645 0.76303258] [0.13310959 0.40904645 0.73696742] [0.86689041 0.40904645 0.76303258] [0.36689041 0.09095355 0.26303258] [0.63310959 0.09095355 0.23696742] [0.86689041 0.59095355 0.26303258] [0.13310959 0.59095355 0.23696742] [0.63767851 0.03949834 0.60499026] [0.36232149 0.03949834 0.89500974] [0.13767851 0.53949834 0.60499026] [0.86232149 0.53949834 0.89500974] [0.36232149 0.96050166 0.39500974] [0.63767851 0.96050166 0.10499026] [0.86232149 0.46050166 0.39500974] [0.13767851 0.46050166 0.10499026]] cellpar = Cell([[25.685320701008443, -3.629497186799721e-19, -0.07890801896299181], [-2.1876633941836574e-19, 15.32035090737739, -2.702714256690547e-19], [0.7224253430453254, -1.8857043061170306e-19, 9.998185643439033]]) forces = [[-1.23257425e-28 8.62182117e-09 -1.54072221e-28] [-1.23257425e-28 8.62182117e-09 -1.54072221e-28] [ 1.24523809e-28 -8.62182117e-09 1.54068330e-28] [ 1.19458272e-28 -8.62182117e-09 1.54083892e-28] [ 1.04234119e-09 -2.83178925e-09 6.29109995e-10] [-1.04234119e-09 -2.83178925e-09 -6.29109995e-10] [ 1.04234119e-09 -2.83178925e-09 6.29109995e-10] [-1.04234119e-09 -2.83178925e-09 -6.29109995e-10] [-1.04234119e-09 2.83178925e-09 -6.29109995e-10] [ 1.04234119e-09 2.83178925e-09 6.29109995e-10] [-1.04234119e-09 2.83178925e-09 -6.29109995e-10] [ 1.04234119e-09 2.83178925e-09 6.29109995e-10] [ 9.32686725e-10 5.76903878e-09 -4.33910220e-09] [-9.32686725e-10 5.76903878e-09 4.33910220e-09] [ 9.32686725e-10 5.76903878e-09 -4.33910220e-09] [-9.32686725e-10 5.76903878e-09 4.33910220e-09] [-9.32686725e-10 -5.76903878e-09 4.33910220e-09] [ 9.32686725e-10 -5.76903878e-09 -4.33910220e-09] [-9.32686725e-10 -5.76903878e-09 4.33910220e-09] [ 9.32686725e-10 -5.76903878e-09 -4.33910220e-09] [-2.03816727e-09 -8.54627551e-10 4.00742368e-09] [ 2.03816727e-09 -8.54627551e-10 -4.00742368e-09] [-2.03816727e-09 -8.54627551e-10 4.00742368e-09] [ 2.03816727e-09 -8.54627551e-10 -4.00742368e-09] [ 2.03816727e-09 8.54627551e-10 -4.00742368e-09] [-2.03816727e-09 8.54627551e-10 4.00742368e-09] [ 2.03816727e-09 8.54627551e-10 -4.00742368e-09] [-2.03816727e-09 8.54627551e-10 4.00742368e-09] [ 2.50607849e-09 -9.25403822e-09 -2.23594714e-09] [-2.50607849e-09 -9.25403822e-09 2.23594714e-09] [ 2.50607849e-09 -9.25403822e-09 -2.23594714e-09] [-2.50607849e-09 -9.25403822e-09 2.23594714e-09] [-2.50607849e-09 9.25403822e-09 2.23594714e-09] [ 2.50607849e-09 9.25403822e-09 -2.23594714e-09] [-2.50607849e-09 9.25403822e-09 2.23594714e-09] [ 2.50607849e-09 9.25403822e-09 -2.23594714e-09] [-1.54374291e-09 -3.47900111e-10 5.97817901e-09] [ 1.54374291e-09 -3.47900111e-10 -5.97817901e-09] [-1.54374291e-09 -3.47900111e-10 5.97817901e-09] [ 1.54374291e-09 -3.47900111e-10 -5.97817901e-09] [ 1.54374291e-09 3.47900111e-10 -5.97817901e-09] [-1.54374291e-09 3.47900111e-10 5.97817901e-09] [ 1.54374291e-09 3.47900111e-10 -5.97817901e-09] [-1.54374291e-09 3.47900111e-10 5.97817901e-09] [ 1.49800466e-09 -2.86009128e-09 2.59693401e-09] [-1.49800466e-09 -2.86009128e-09 -2.59693401e-09] [ 1.49800466e-09 -2.86009128e-09 2.59693401e-09] [-1.49800466e-09 -2.86009128e-09 -2.59693401e-09] [-1.49800466e-09 2.86009128e-09 -2.59693401e-09] [ 1.49800466e-09 2.86009128e-09 2.59693401e-09] [-1.49800466e-09 2.86009128e-09 -2.59693401e-09] [ 1.49800466e-09 2.86009128e-09 2.59693401e-09] [-2.17624369e-09 -1.85061227e-09 -1.28694894e-09] [ 2.17624369e-09 -1.85061227e-09 1.28694894e-09] [-2.17624369e-09 -1.85061227e-09 -1.28694894e-09] [ 2.17624369e-09 -1.85061227e-09 1.28694894e-09] [ 2.17624369e-09 1.85061227e-09 1.28694894e-09] [-2.17624369e-09 1.85061227e-09 -1.28694894e-09] [ 2.17624369e-09 1.85061227e-09 1.28694894e-09] [-2.17624369e-09 1.85061227e-09 -1.28694894e-09] [ 1.66953589e-09 -1.60535903e-09 -1.44158878e-09] [-1.66953589e-09 -1.60535903e-09 1.44158878e-09] [ 1.66953589e-09 -1.60535903e-09 -1.44158878e-09] [-1.66953589e-09 -1.60535903e-09 1.44158878e-09] [-1.66953589e-09 1.60535903e-09 1.44158878e-09] [ 1.66953589e-09 1.60535903e-09 -1.44158878e-09] [-1.66953589e-09 1.60535903e-09 1.44158878e-09] [ 1.66953589e-09 1.60535903e-09 -1.44158878e-09] [ 1.93501371e-09 -1.24839759e-09 -2.05384579e-09] [-1.93501371e-09 -1.24839759e-09 2.05384579e-09] [ 1.93501371e-09 -1.24839759e-09 -2.05384579e-09] [-1.93501371e-09 -1.24839759e-09 2.05384579e-09] [-1.93501371e-09 1.24839759e-09 2.05384579e-09] [ 1.93501371e-09 1.24839759e-09 -2.05384579e-09] [-1.93501371e-09 1.24839759e-09 2.05384579e-09] [ 1.93501371e-09 1.24839759e-09 -2.05384579e-09] [-8.64946469e-10 -2.80704450e-09 -1.76246094e-10] [ 8.64946469e-10 -2.80704450e-09 1.76246094e-10] [-8.64946469e-10 -2.80704450e-09 -1.76246094e-10] [ 8.64946469e-10 -2.80704450e-09 1.76246094e-10] [ 8.64946469e-10 2.80704450e-09 1.76246094e-10] [-8.64946469e-10 2.80704450e-09 -1.76246094e-10] [ 8.64946469e-10 2.80704450e-09 1.76246094e-10] [-8.64946469e-10 2.80704450e-09 -1.76246094e-10] [-2.86722625e-09 -3.52100756e-09 4.82065314e-09] [ 2.86722625e-09 -3.52100756e-09 -4.82065314e-09] [-2.86722625e-09 -3.52100756e-09 4.82065314e-09] [ 2.86722625e-09 -3.52100756e-09 -4.82065314e-09] [ 2.86722625e-09 3.52100756e-09 -4.82065314e-09] [-2.86722625e-09 3.52100756e-09 4.82065314e-09] [ 2.86722625e-09 3.52100756e-09 -4.82065314e-09] [-2.86722625e-09 3.52100756e-09 4.82065314e-09] [-1.41818019e-09 -2.27922473e-10 2.58619012e-09] [ 1.41818019e-09 -2.27922473e-10 -2.58619012e-09] [-1.41818019e-09 -2.27922473e-10 2.58619012e-09] [ 1.41818019e-09 -2.27922473e-10 -2.58619012e-09] [ 1.41818019e-09 2.27922473e-10 -2.58619012e-09] [-1.41818019e-09 2.27922473e-10 2.58619012e-09] [ 1.41818019e-09 2.27922473e-10 -2.58619012e-09] [-1.41818019e-09 2.27922473e-10 2.58619012e-09] [ 1.52494098e-09 9.14094394e-10 -2.73103675e-09] [-1.52494098e-09 9.14094394e-10 2.73103675e-09] [ 1.52494098e-09 9.14094394e-10 -2.73103675e-09] [-1.52494098e-09 9.14094394e-10 2.73103675e-09] [-1.52494098e-09 -9.14094394e-10 2.73103675e-09] [ 1.52494098e-09 -9.14094394e-10 -2.73103675e-09] [-1.52494098e-09 -9.14094394e-10 2.73103675e-09] [ 1.52494098e-09 -9.14094394e-10 -2.73103675e-09] [-1.01098884e-10 5.61512285e-09 1.54608210e-10] [ 1.01098884e-10 5.61512285e-09 -1.54608210e-10] [-1.01098884e-10 5.61512285e-09 1.54608210e-10] [ 1.01098884e-10 5.61512285e-09 -1.54608210e-10] [ 1.01098884e-10 -5.61512285e-09 -1.54608210e-10] [-1.01098884e-10 -5.61512285e-09 1.54608210e-10] [ 1.01098884e-10 -5.61512285e-09 -1.54608210e-10] [-1.01098884e-10 -5.61512285e-09 1.54608210e-10] [ 2.14426966e-09 5.40104125e-09 -6.30555839e-09] [-2.14426966e-09 5.40104125e-09 6.30555839e-09] [ 2.14426966e-09 5.40104125e-09 -6.30555839e-09] [-2.14426966e-09 5.40104125e-09 6.30555839e-09] [-2.14426966e-09 -5.40104125e-09 6.30555839e-09] [ 2.14426966e-09 -5.40104125e-09 -6.30555839e-09] [-2.14426966e-09 -5.40104125e-09 6.30555839e-09] [ 2.14426966e-09 -5.40104125e-09 -6.30555839e-09] [-1.98276027e-09 -8.24525462e-09 1.75497619e-09] [ 1.98276027e-09 -8.24525462e-09 -1.75497619e-09] [-1.98276027e-09 -8.24525462e-09 1.75497619e-09] [ 1.98276027e-09 -8.24525462e-09 -1.75497619e-09] [ 1.98276027e-09 8.24525462e-09 -1.75497619e-09] [-1.98276027e-09 8.24525462e-09 1.75497619e-09] [ 1.98276027e-09 8.24525462e-09 -1.75497619e-09] [-1.98276027e-09 8.24525462e-09 1.75497619e-09] [ 7.97510252e-10 -2.13620442e-09 -5.54437371e-09] [-7.97510252e-10 -2.13620442e-09 5.54437371e-09] [ 7.97510252e-10 -2.13620442e-09 -5.54437371e-09] [-7.97510252e-10 -2.13620442e-09 5.54437371e-09] [-7.97510252e-10 2.13620442e-09 5.54437371e-09] [ 7.97510252e-10 2.13620442e-09 -5.54437371e-09] [-7.97510252e-10 2.13620442e-09 5.54437371e-09] [ 7.97510252e-10 2.13620442e-09 -5.54437371e-09] [ 2.55958262e-09 8.14350315e-09 -2.48416101e-09] [-2.55958262e-09 8.14350315e-09 2.48416101e-09] [ 2.55958262e-09 8.14350315e-09 -2.48416101e-09] [-2.55958262e-09 8.14350315e-09 2.48416101e-09] [-2.55958262e-09 -8.14350315e-09 2.48416101e-09] [ 2.55958262e-09 -8.14350315e-09 -2.48416101e-09] [-2.55958262e-09 -8.14350315e-09 2.48416101e-09] [ 2.55958262e-09 -8.14350315e-09 -2.48416101e-09] [-4.57019781e-09 3.19913757e-09 3.76412131e-10] [ 4.57019781e-09 3.19913757e-09 -3.76412131e-10] [-4.57019781e-09 3.19913757e-09 3.76412131e-10] [ 4.57019781e-09 3.19913757e-09 -3.76412131e-10] [ 4.57019781e-09 -3.19913757e-09 -3.76412131e-10] [-4.57019781e-09 -3.19913757e-09 3.76412131e-10] [ 4.57019781e-09 -3.19913757e-09 -3.76412131e-10] [-4.57019781e-09 -3.19913757e-09 3.76412131e-10] [-1.66883222e-09 1.90823608e-09 -1.06551967e-09] [ 1.66883222e-09 1.90823608e-09 1.06551967e-09] [-1.66883222e-09 1.90823608e-09 -1.06551967e-09] [ 1.66883222e-09 1.90823608e-09 1.06551967e-09] [ 1.66883222e-09 -1.90823608e-09 1.06551967e-09] [-1.66883222e-09 -1.90823608e-09 -1.06551967e-09] [ 1.66883222e-09 -1.90823608e-09 1.06551967e-09] [-1.66883222e-09 -1.90823608e-09 -1.06551967e-09]] stress = [-2.09563299e-12 -1.57781697e-12 4.01259889e-13 1.47827259e-31 1.03717487e-11 -2.15575246e-32] energy per atom = -4.454094827025134 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0