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: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== 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 15:18:45 -735.474430 0.604336 BFGS: 1 15:18:45 -735.622809 0.449036 BFGS: 2 15:18:46 -735.772101 0.216868 BFGS: 3 15:18:46 -735.796309 0.234579 BFGS: 4 15:18:47 -735.876525 0.215404 BFGS: 5 15:18:47 -735.901446 0.191219 BFGS: 6 15:18:48 -735.921562 0.185867 BFGS: 7 15:18:48 -735.934144 0.185361 BFGS: 8 15:18:48 -735.945121 0.187564 BFGS: 9 15:18:49 -735.952439 0.189682 BFGS: 10 15:18:49 -735.959742 0.190088 BFGS: 11 15:18:50 -735.969065 0.187236 BFGS: 12 15:18:50 -735.981951 0.179258 BFGS: 13 15:18:51 -735.996683 0.167444 BFGS: 14 15:18:51 -736.011284 0.155493 BFGS: 15 15:18:52 -736.025620 0.144547 BFGS: 16 15:18:52 -736.039081 0.135038 BFGS: 17 15:18:52 -736.051195 0.126957 BFGS: 18 15:18:53 -736.061791 0.120077 BFGS: 19 15:18:53 -736.071166 0.114019 BFGS: 20 15:18:54 -736.080270 0.108142 BFGS: 21 15:18:54 -736.089592 0.102159 BFGS: 22 15:18:54 -736.100150 0.094077 BFGS: 23 15:18:55 -736.108944 0.085266 BFGS: 24 15:18:55 -736.116175 0.076216 BFGS: 25 15:18:55 -736.122581 0.067521 BFGS: 26 15:18:56 -736.129359 0.066907 BFGS: 27 15:18:56 -736.136312 0.061958 BFGS: 28 15:18:56 -736.143297 0.061142 BFGS: 29 15:18:57 -736.149223 0.055739 BFGS: 30 15:18:57 -736.153080 0.046995 BFGS: 31 15:18:57 -736.156437 0.047365 BFGS: 32 15:18:58 -736.159125 0.041014 BFGS: 33 15:18:58 -736.161543 0.035286 BFGS: 34 15:18:59 -736.163459 0.034809 BFGS: 35 15:19:00 -736.164989 0.037883 BFGS: 36 15:19:00 -736.166180 0.039661 BFGS: 37 15:19:01 -736.167056 0.039835 BFGS: 38 15:19:01 -736.167666 0.038988 BFGS: 39 15:19:02 -736.168166 0.037965 BFGS: 40 15:19:02 -736.168686 0.037238 BFGS: 41 15:19:03 -736.169241 0.037163 BFGS: 42 15:19:03 -736.169765 0.037798 BFGS: 43 15:19:04 -736.170216 0.038699 BFGS: 44 15:19:04 -736.170618 0.039327 BFGS: 45 15:19:05 -736.171009 0.039349 BFGS: 46 15:19:05 -736.171401 0.038684 BFGS: 47 15:19:05 -736.171811 0.037534 BFGS: 48 15:19:06 -736.172273 0.036209 BFGS: 49 15:19:06 -736.172806 0.035042 BFGS: 50 15:19:07 -736.173366 0.034357 BFGS: 51 15:19:07 -736.173888 0.034184 BFGS: 52 15:19:08 -736.174369 0.034165 BFGS: 53 15:19:08 -736.174874 0.033843 BFGS: 54 15:19:09 -736.175466 0.032811 BFGS: 55 15:19:09 -736.176155 0.030862 BFGS: 56 15:19:10 -736.176900 0.028247 BFGS: 57 15:19:10 -736.177658 0.025587 BFGS: 58 15:19:10 -736.178416 0.023409 BFGS: 59 15:19:11 -736.179179 0.023576 BFGS: 60 15:19:11 -736.179959 0.025966 BFGS: 61 15:19:12 -736.180767 0.028350 BFGS: 62 15:19:12 -736.181603 0.026370 BFGS: 63 15:19:13 -736.182460 0.023489 BFGS: 64 15:19:13 -736.183348 0.024838 BFGS: 65 15:19:13 -736.184266 0.028013 BFGS: 66 15:19:14 -736.185132 0.027325 BFGS: 67 15:19:14 -736.185821 0.020231 BFGS: 68 15:19:15 -736.186297 0.016306 BFGS: 69 15:19:15 -736.186638 0.013404 BFGS: 70 15:19:16 -736.186905 0.015774 BFGS: 71 15:19:17 -736.187090 0.011025 BFGS: 72 15:19:17 -736.187190 0.007017 BFGS: 73 15:19:18 -736.187240 0.005656 BFGS: 74 15:19:18 -736.187277 0.006125 BFGS: 75 15:19:19 -736.187311 0.005487 BFGS: 76 15:19:19 -736.187340 0.003989 BFGS: 77 15:19:19 -736.187362 0.002877 BFGS: 78 15:19:20 -736.187377 0.002988 BFGS: 79 15:19:20 -736.187387 0.002808 BFGS: 80 15:19:21 -736.187394 0.002477 BFGS: 81 15:19:21 -736.187401 0.002375 BFGS: 82 15:19:21 -736.187407 0.002012 BFGS: 83 15:19:22 -736.187413 0.001842 BFGS: 84 15:19:22 -736.187416 0.001791 BFGS: 85 15:19:23 -736.187419 0.001760 BFGS: 86 15:19:23 -736.187421 0.001759 BFGS: 87 15:19:24 -736.187423 0.001782 BFGS: 88 15:19:25 -736.187425 0.001818 BFGS: 89 15:19:26 -736.187427 0.001842 BFGS: 90 15:19:26 -736.187429 0.001832 BFGS: 91 15:19:27 -736.187431 0.001785 BFGS: 92 15:19:27 -736.187431 0.001722 BFGS: 93 15:19:28 -736.187432 0.001665 BFGS: 94 15:19:28 -736.187433 0.001616 BFGS: 95 15:19:29 -736.187434 0.001583 BFGS: 96 15:19:29 -736.187435 0.001571 BFGS: 97 15:19:29 -736.187436 0.001574 BFGS: 98 15:19:30 -736.187437 0.001576 BFGS: 99 15:19:31 -736.187438 0.001559 BFGS: 100 15:19:32 -736.187439 0.001513 BFGS: 101 15:19:32 -736.187440 0.001439 BFGS: 102 15:19:33 -736.187442 0.001335 BFGS: 103 15:19:33 -736.187444 0.001737 BFGS: 104 15:19:34 -736.187447 0.001914 BFGS: 105 15:19:34 -736.187451 0.001492 BFGS: 106 15:19:35 -736.187455 0.001480 BFGS: 107 15:19:36 -736.187459 0.001332 BFGS: 108 15:19:36 -736.187462 0.001693 BFGS: 109 15:19:37 -736.187464 0.001635 BFGS: 110 15:19:37 -736.187467 0.001234 BFGS: 111 15:19:37 -736.187469 0.001160 BFGS: 112 15:19:38 -736.187471 0.001481 BFGS: 113 15:19:38 -736.187473 0.001620 BFGS: 114 15:19:38 -736.187475 0.001507 BFGS: 115 15:19:39 -736.187476 0.001160 BFGS: 116 15:19:39 -736.187477 0.000674 BFGS: 117 15:19:39 -736.187478 0.000471 BFGS: 118 15:19:40 -736.187478 0.000397 BFGS: 119 15:19:40 -736.187478 0.000387 BFGS: 120 15:19:40 -736.187478 0.000385 BFGS: 121 15:19:41 -736.187478 0.000411 BFGS: 122 15:19:41 -736.187478 0.000265 BFGS: 123 15:19:42 -736.187478 0.000201 BFGS: 124 15:19:43 -736.187479 0.000208 BFGS: 125 15:19:43 -736.187479 0.000266 BFGS: 126 15:19:44 -736.187479 0.000219 BFGS: 127 15:19:44 -736.187479 0.000169 BFGS: 128 15:19:45 -736.187479 0.000119 BFGS: 129 15:19:45 -736.187479 0.000092 BFGS: 130 15:19:45 -736.187479 0.000083 BFGS: 131 15:19:46 -736.187479 0.000086 BFGS: 132 15:19:46 -736.187479 0.000092 BFGS: 133 15:19:47 -736.187479 0.000073 BFGS: 134 15:19:47 -736.187479 0.000064 BFGS: 135 15:19:47 -736.187479 0.000065 BFGS: 136 15:19:48 -736.187479 0.000065 BFGS: 137 15:19:48 -736.187479 0.000065 BFGS: 138 15:19:48 -736.187479 0.000065 BFGS: 139 15:19:49 -736.187479 0.000065 BFGS: 140 15:19:49 -736.187479 0.000064 BFGS: 141 15:19:50 -736.187479 0.000064 BFGS: 142 15:19:50 -736.187479 0.000063 BFGS: 143 15:19:50 -736.187479 0.000063 BFGS: 144 15:19:51 -736.187479 0.000062 BFGS: 145 15:19:51 -736.187479 0.000061 BFGS: 146 15:19:52 -736.187479 0.000059 BFGS: 147 15:19:52 -736.187479 0.000058 BFGS: 148 15:19:52 -736.187479 0.000058 BFGS: 149 15:19:53 -736.187479 0.000057 BFGS: 150 15:19:53 -736.187479 0.000052 BFGS: 151 15:19:54 -736.187479 0.000057 BFGS: 152 15:19:54 -736.187479 0.000061 BFGS: 153 15:19:55 -736.187479 0.000073 BFGS: 154 15:19:55 -736.187479 0.000078 BFGS: 155 15:19:55 -736.187479 0.000061 BFGS: 156 15:19:56 -736.187479 0.000042 BFGS: 157 15:19:56 -736.187479 0.000024 BFGS: 158 15:19:56 -736.187479 0.000012 BFGS: 159 15:19:57 -736.187479 0.000008 BFGS: 160 15:19:57 -736.187479 0.000005 BFGS: 161 15:19:57 -736.187479 0.000004 BFGS: 162 15:19:58 -736.187479 0.000005 BFGS: 163 15:19:58 -736.187479 0.000005 BFGS: 164 15:19:59 -736.187479 0.000004 BFGS: 165 15:19:59 -736.187479 0.000002 BFGS: 166 15:19:59 -736.187479 0.000002 BFGS: 167 15:20:00 -736.187479 0.000001 BFGS: 168 15:20:00 -736.187479 0.000001 BFGS: 169 15:20:00 -736.187479 0.000000 BFGS: 170 15:20:01 -736.187479 0.000000 BFGS: 171 15:20:01 -736.187479 0.000000 BFGS: 172 15:20:02 -736.187479 0.000000 BFGS: 173 15:20:02 -736.187479 0.000000 BFGS: 174 15:20:03 -736.187479 0.000000 BFGS: 175 15:20:03 -736.187479 0.000000 BFGS: 176 15:20:03 -736.187479 0.000000 BFGS: 177 15:20:04 -736.187479 0.000000 BFGS: 178 15:20:04 -736.187479 0.000000 BFGS: 179 15:20:04 -736.187479 0.000000 BFGS: 180 15:20:05 -736.187479 0.000000 BFGS: 181 15:20:06 -736.187479 0.000000 BFGS: 182 15:20:06 -736.187479 0.000000 BFGS: 183 15:20:07 -736.187479 0.000000 BFGS: 184 15:20:07 -736.187479 0.000000 BFGS: 185 15:20:07 -736.187479 0.000000 BFGS: 186 15:20:08 -736.187479 0.000000 BFGS: 187 15:20:08 -736.187479 0.000000 BFGS: 188 15:20:09 -736.187479 0.000000 BFGS: 189 15:20:09 -736.187479 0.000000 BFGS: 190 15:20:10 -736.187479 0.000000 BFGS: 191 15:20:10 -736.187479 0.000000 BFGS: 192 15:20:11 -736.187479 0.000000 BFGS: 193 15:20:11 -736.187479 0.000000 BFGS: 194 15:20:11 -736.187479 0.000000 BFGS: 195 15:20:12 -736.187479 0.000000 BFGS: 196 15:20:12 -736.187479 0.000000 BFGS: 197 15:20:13 -736.187479 0.000000 BFGS: 198 15:20:13 -736.187479 0.000000 BFGS: 199 15:20:14 -736.187479 0.000000 BFGS: 200 15:20:15 -736.187479 0.000000 BFGS: 201 15:20:15 -736.187479 0.000000 BFGS: 202 15:20:16 -736.187479 0.000000 BFGS: 203 15:20:16 -736.187479 0.000000 BFGS: 204 15:20:16 -736.187479 0.000000 BFGS: 205 15:20:16 -736.187479 0.000000 BFGS: 206 15:20:17 -736.187479 0.000000 BFGS: 207 15:20:17 -736.187479 0.000000 BFGS: 208 15:20:17 -736.187479 0.000000 BFGS: 209 15:20:18 -736.187479 0.000000 BFGS: 210 15:20:18 -736.187479 0.000000 BFGS: 211 15:20:19 -736.187479 0.000000 BFGS: 212 15:20:20 -736.187479 0.000000 BFGS: 213 15:20:20 -736.187479 0.000000 BFGS: 214 15:20:20 -736.187479 0.000000 BFGS: 215 15:20:20 -736.187479 0.000000 Minimization converged after 215 steps. Maximum force component: 9.15770429106566e-09 eV/Angstrom Maximum stress component: 2.75108571633095e-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 = [[2.84332612e-17 4.98174911e-01 2.50000000e-01] [5.00000000e-01 9.98174911e-01 2.50000000e-01] [0.00000000e+00 5.01825089e-01 7.50000000e-01] [5.00000000e-01 1.82508906e-03 7.50000000e-01] [3.10414778e-01 9.63225575e-01 6.01099621e-01] [6.89585222e-01 9.63225575e-01 8.98900379e-01] [8.10414778e-01 4.63225575e-01 6.01099621e-01] [1.89585222e-01 4.63225575e-01 8.98900379e-01] [6.89585222e-01 3.67744249e-02 3.98900379e-01] [3.10414778e-01 3.67744249e-02 1.01099621e-01] [1.89585222e-01 5.36774425e-01 3.98900379e-01] [8.10414778e-01 5.36774425e-01 1.01099621e-01] [1.46054699e-01 6.55306227e-02 8.00876208e-01] [8.53945301e-01 6.55306227e-02 6.99123792e-01] [6.46054699e-01 5.65530623e-01 8.00876208e-01] [3.53945301e-01 5.65530623e-01 6.99123792e-01] [8.53945301e-01 9.34469377e-01 1.99123792e-01] [1.46054699e-01 9.34469377e-01 3.00876208e-01] [3.53945301e-01 4.34469377e-01 1.99123792e-01] [6.46054699e-01 4.34469377e-01 3.00876208e-01] [1.47538256e-01 9.33022853e-01 6.75081942e-01] [8.52461744e-01 9.33022853e-01 8.24918058e-01] [6.47538256e-01 4.33022853e-01 6.75081942e-01] [3.52461744e-01 4.33022853e-01 8.24918058e-01] [8.52461744e-01 6.69771468e-02 3.24918058e-01] [1.47538256e-01 6.69771468e-02 1.75081942e-01] [3.52461744e-01 5.66977147e-01 3.24918058e-01] [6.47538256e-01 5.66977147e-01 1.75081942e-01] [9.06369303e-02 9.58933838e-01 4.97453997e-01] [9.09363070e-01 9.58933838e-01 2.54600273e-03] [5.90636930e-01 4.58933838e-01 4.97453997e-01] [4.09363070e-01 4.58933838e-01 2.54600273e-03] [9.09363070e-01 4.10661624e-02 5.02546003e-01] [9.06369303e-02 4.10661624e-02 9.97453997e-01] [4.09363070e-01 5.41066162e-01 5.02546003e-01] [5.90636930e-01 5.41066162e-01 9.97453997e-01] [6.07130645e-01 3.16290212e-01 8.04164651e-01] [3.92869355e-01 3.16290212e-01 6.95835349e-01] [1.07130645e-01 8.16290212e-01 8.04164651e-01] [8.92869355e-01 8.16290212e-01 6.95835349e-01] [3.92869355e-01 6.83709788e-01 1.95835349e-01] [6.07130645e-01 6.83709788e-01 3.04164651e-01] [8.92869355e-01 1.83709788e-01 1.95835349e-01] [1.07130645e-01 1.83709788e-01 3.04164651e-01] [5.40338525e-01 2.47214363e-01 6.82643349e-01] [4.59661475e-01 2.47214363e-01 8.17356651e-01] [4.03385249e-02 7.47214363e-01 6.82643349e-01] [9.59661475e-01 7.47214363e-01 8.17356651e-01] [4.59661475e-01 7.52785637e-01 3.17356651e-01] [5.40338525e-01 7.52785637e-01 1.82643349e-01] [9.59661475e-01 2.52785637e-01 3.17356651e-01] [4.03385249e-02 2.52785637e-01 1.82643349e-01] [7.74602806e-01 1.29036315e-01 6.37099773e-01] [2.25397194e-01 1.29036315e-01 8.62900227e-01] [2.74602806e-01 6.29036315e-01 6.37099773e-01] [7.25397194e-01 6.29036315e-01 8.62900227e-01] [2.25397194e-01 8.70963685e-01 3.62900227e-01] [7.74602806e-01 8.70963685e-01 1.37099773e-01] [7.25397194e-01 3.70963685e-01 3.62900227e-01] [2.74602806e-01 3.70963685e-01 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2.32467322e-01] [6.95141605e-01 9.06738926e-01 2.67532678e-01] [8.04858395e-01 4.06738926e-01 2.32467322e-01] [1.95141605e-01 4.06738926e-01 2.67532678e-01] [5.53823801e-01 9.86412781e-02 6.01810629e-01] [4.46176199e-01 9.86412781e-02 8.98189371e-01] [5.38238009e-02 5.98641278e-01 6.01810629e-01] [9.46176199e-01 5.98641278e-01 8.98189371e-01] [4.46176199e-01 9.01358722e-01 3.98189371e-01] [5.53823801e-01 9.01358722e-01 1.01810629e-01] [9.46176199e-01 4.01358722e-01 3.98189371e-01] [5.38238009e-02 4.01358722e-01 1.01810629e-01] [2.32680287e-01 8.80717977e-01 5.99784494e-01] [7.67319713e-01 8.80717977e-01 9.00215506e-01] [7.32680287e-01 3.80717977e-01 5.99784494e-01] [2.67319713e-01 3.80717977e-01 9.00215506e-01] [7.67319713e-01 1.19282023e-01 4.00215506e-01] [2.32680287e-01 1.19282023e-01 9.97844939e-02] [2.67319713e-01 6.19282023e-01 4.00215506e-01] [7.32680287e-01 6.19282023e-01 9.97844939e-02] [5.37011947e-01 7.42869769e-01 8.12055183e-01] [4.62988053e-01 7.42869769e-01 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8.77191641e-01] [3.30836171e-01 2.16188667e-01 3.77191641e-01] [6.69163829e-01 2.16188667e-01 1.22808359e-01] [8.30836171e-01 7.16188667e-01 3.77191641e-01] [1.69163829e-01 7.16188667e-01 1.22808359e-01] [6.33791769e-01 9.09016419e-01 7.35332919e-01] [3.66208231e-01 9.09016419e-01 7.64667081e-01] [1.33791769e-01 4.09016419e-01 7.35332919e-01] [8.66208231e-01 4.09016419e-01 7.64667081e-01] [3.66208231e-01 9.09835813e-02 2.64667081e-01] [6.33791769e-01 9.09835813e-02 2.35332919e-01] [8.66208231e-01 5.90983581e-01 2.64667081e-01] [1.33791769e-01 5.90983581e-01 2.35332919e-01] [6.39110169e-01 4.00715548e-02 6.05407912e-01] [3.60889831e-01 4.00715548e-02 8.94592088e-01] [1.39110169e-01 5.40071555e-01 6.05407912e-01] [8.60889831e-01 5.40071555e-01 8.94592088e-01] [3.60889831e-01 9.59928445e-01 3.94592088e-01] [6.39110169e-01 9.59928445e-01 1.05407912e-01] [8.60889831e-01 4.59928445e-01 3.94592088e-01] [1.39110169e-01 4.59928445e-01 1.05407912e-01]] cellpar = Cell([[25.384100942767535, 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1.96173383e-09] [ 3.94405400e-09 -1.56499426e-10 -1.96173383e-09] [-3.94405400e-09 -1.56499426e-10 1.96173383e-09] [ 3.94405400e-09 -1.56499426e-10 -1.96173383e-09] [ 3.94405400e-09 1.56499426e-10 -1.96173383e-09] [-3.94405400e-09 1.56499426e-10 1.96173383e-09] [ 3.94405400e-09 1.56499426e-10 -1.96173383e-09] [-3.94405400e-09 1.56499426e-10 1.96173383e-09] [-2.26673664e-09 5.81237053e-09 -2.75442531e-09] [ 2.26673664e-09 5.81237053e-09 2.75442531e-09] [-2.26673664e-09 5.81237053e-09 -2.75442531e-09] [ 2.26673664e-09 5.81237053e-09 2.75442531e-09] [ 2.26673664e-09 -5.81237053e-09 2.75442531e-09] [-2.26673664e-09 -5.81237053e-09 -2.75442531e-09] [ 2.26673664e-09 -5.81237053e-09 2.75442531e-09] [-2.26673664e-09 -5.81237053e-09 -2.75442531e-09] [ 6.07233982e-09 4.95313510e-09 -1.65939983e-10] [-6.07233982e-09 4.95313510e-09 1.65939983e-10] [ 6.07233982e-09 4.95313510e-09 -1.65939983e-10] [-6.07233982e-09 4.95313510e-09 1.65939983e-10] [-6.07233982e-09 -4.95313510e-09 1.65939983e-10] [ 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1.89475145e-09 -5.54287896e-09] [ 5.21611082e-09 1.89475145e-09 5.54287896e-09] [-5.21611082e-09 1.89475145e-09 -5.54287896e-09] [-5.21611082e-09 -1.89475145e-09 -5.54287896e-09] [ 5.21611082e-09 -1.89475145e-09 5.54287896e-09] [-5.21611082e-09 -1.89475145e-09 -5.54287896e-09] [ 5.21611082e-09 -1.89475145e-09 5.54287896e-09] [ 1.41271773e-09 -5.74546142e-10 2.74454892e-10] [-1.41271773e-09 -5.74546142e-10 -2.74454892e-10] [ 1.41271773e-09 -5.74546142e-10 2.74454892e-10] [-1.41271773e-09 -5.74546142e-10 -2.74454892e-10] [-1.41271773e-09 5.74546142e-10 -2.74454892e-10] [ 1.41271773e-09 5.74546142e-10 2.74454892e-10] [-1.41271773e-09 5.74546142e-10 -2.74454892e-10] [ 1.41271773e-09 5.74546142e-10 2.74454892e-10] [-1.70402963e-09 1.24612030e-09 -3.48338531e-09] [ 1.70402963e-09 1.24612030e-09 3.48338531e-09] [-1.70402963e-09 1.24612030e-09 -3.48338531e-09] [ 1.70402963e-09 1.24612030e-09 3.48338531e-09] [ 1.70402963e-09 -1.24612030e-09 3.48338531e-09] [-1.70402963e-09 -1.24612030e-09 -3.48338531e-09] [ 1.70402963e-09 -1.24612030e-09 3.48338531e-09] [-1.70402963e-09 -1.24612030e-09 -3.48338531e-09] [-2.08767560e-09 -8.70925459e-09 1.05938306e-09] [ 2.08767560e-09 -8.70925459e-09 -1.05938306e-09] [-2.08767560e-09 -8.70925459e-09 1.05938306e-09] [ 2.08767560e-09 -8.70925459e-09 -1.05938306e-09] [ 2.08767560e-09 8.70925459e-09 -1.05938306e-09] [-2.08767560e-09 8.70925459e-09 1.05938306e-09] [ 2.08767560e-09 8.70925459e-09 -1.05938306e-09] [-2.08767560e-09 8.70925459e-09 1.05938306e-09] [ 6.32102675e-09 -3.79628310e-09 -1.72855632e-10] [-6.32102675e-09 -3.79628310e-09 1.72855632e-10] [ 6.32102675e-09 -3.79628310e-09 -1.72855632e-10] [-6.32102675e-09 -3.79628310e-09 1.72855632e-10] [-6.32102675e-09 3.79628310e-09 1.72855632e-10] [ 6.32102675e-09 3.79628310e-09 -1.72855632e-10] [-6.32102675e-09 3.79628310e-09 1.72855632e-10] [ 6.32102675e-09 3.79628310e-09 -1.72855632e-10] [ 7.20002870e-09 -4.06591164e-09 3.25562576e-09] [-7.20002870e-09 -4.06591164e-09 -3.25562576e-09] [ 7.20002870e-09 -4.06591164e-09 3.25562576e-09] [-7.20002870e-09 -4.06591164e-09 -3.25562576e-09] [-7.20002870e-09 4.06591164e-09 -3.25562576e-09] [ 7.20002870e-09 4.06591164e-09 3.25562576e-09] [-7.20002870e-09 4.06591164e-09 -3.25562576e-09] [ 7.20002870e-09 4.06591164e-09 3.25562576e-09] [ 6.54068937e-09 -1.32869743e-09 -9.04403656e-10] [-6.54068937e-09 -1.32869743e-09 9.04403656e-10] [ 6.54068937e-09 -1.32869743e-09 -9.04403656e-10] [-6.54068937e-09 -1.32869743e-09 9.04403656e-10] [-6.54068937e-09 1.32869743e-09 9.04403656e-10] [ 6.54068937e-09 1.32869743e-09 -9.04403656e-10] [-6.54068937e-09 1.32869743e-09 9.04403656e-10] [ 6.54068937e-09 1.32869743e-09 -9.04403656e-10] [ 1.98040549e-11 -9.15770429e-09 -1.12276887e-10] [-1.98040549e-11 -9.15770429e-09 1.12276887e-10] [ 1.98040549e-11 -9.15770429e-09 -1.12276887e-10] [-1.98040549e-11 -9.15770429e-09 1.12276887e-10] [-1.98040549e-11 9.15770429e-09 1.12276887e-10] [ 1.98040549e-11 9.15770429e-09 -1.12276887e-10] [-1.98040549e-11 9.15770429e-09 1.12276887e-10] [ 1.98040549e-11 9.15770429e-09 -1.12276887e-10] [-5.21375226e-10 -6.10838038e-10 -2.56762449e-09] [ 5.21375226e-10 -6.10838038e-10 2.56762449e-09] [-5.21375226e-10 -6.10838038e-10 -2.56762449e-09] [ 5.21375226e-10 -6.10838038e-10 2.56762449e-09] [ 5.21375226e-10 6.10838038e-10 2.56762449e-09] [-5.21375226e-10 6.10838038e-10 -2.56762449e-09] [ 5.21375226e-10 6.10838038e-10 2.56762449e-09] [-5.21375226e-10 6.10838038e-10 -2.56762449e-09] [ 2.10208244e-09 6.19967190e-09 -3.68790236e-09] [-2.10208244e-09 6.19967190e-09 3.68790236e-09] [ 2.10208244e-09 6.19967190e-09 -3.68790236e-09] [-2.10208244e-09 6.19967190e-09 3.68790236e-09] [-2.10208244e-09 -6.19967190e-09 3.68790236e-09] [ 2.10208244e-09 -6.19967190e-09 -3.68790236e-09] [-2.10208244e-09 -6.19967190e-09 3.68790236e-09] [ 2.10208244e-09 -6.19967190e-09 -3.68790236e-09] [ 8.71843303e-09 4.04214189e-09 1.82347799e-09] [-8.71843303e-09 4.04214189e-09 -1.82347799e-09] [ 8.71843303e-09 4.04214189e-09 1.82347799e-09] [-8.71843303e-09 4.04214189e-09 -1.82347799e-09] [-8.71843303e-09 -4.04214189e-09 -1.82347799e-09] [ 8.71843303e-09 -4.04214189e-09 1.82347799e-09] [-8.71843303e-09 -4.04214189e-09 -1.82347799e-09] [ 8.71843303e-09 -4.04214189e-09 1.82347799e-09]] stress = [ 2.75108572e-11 -1.76941083e-12 8.94200340e-12 1.16900680e-31 8.15219482e-12 4.03994066e-31] energy per atom = -4.48894804174481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0