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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 16:18:27 -727.556296 2.416095 BFGS: 1 16:18:28 -727.857023 3.568081 BFGS: 2 16:18:29 -729.254262 0.794811 BFGS: 3 16:18:31 -729.540164 0.876097 BFGS: 4 16:18:32 -729.872683 0.618585 BFGS: 5 16:18:33 -730.104361 0.588041 BFGS: 6 16:18:35 -730.241758 0.617783 BFGS: 7 16:18:36 -730.371837 0.609641 BFGS: 8 16:18:37 -730.459254 0.589683 BFGS: 9 16:18:38 -730.493414 0.562739 BFGS: 10 16:18:39 -730.529169 0.547794 BFGS: 11 16:18:40 -730.579884 0.535792 BFGS: 12 16:18:41 -730.631448 0.520067 BFGS: 13 16:18:42 -730.683121 0.507211 BFGS: 14 16:18:43 -730.736983 0.495740 BFGS: 15 16:18:44 -730.791589 0.482659 BFGS: 16 16:18:45 -730.845958 0.471419 BFGS: 17 16:18:47 -730.899602 0.458459 BFGS: 18 16:18:48 -730.951944 0.446947 BFGS: 19 16:18:49 -731.002780 0.434347 BFGS: 20 16:18:51 -731.051902 0.422620 BFGS: 21 16:18:52 -731.099234 0.410290 BFGS: 22 16:18:54 -731.144776 0.398517 BFGS: 23 16:18:55 -731.188524 0.386346 BFGS: 24 16:18:56 -731.230558 0.374627 BFGS: 25 16:18:57 -731.270910 0.362560 BFGS: 26 16:18:58 -731.309675 0.350925 BFGS: 27 16:19:00 -731.346904 0.338954 BFGS: 28 16:19:01 -731.382681 0.327405 BFGS: 29 16:19:02 -731.417069 0.315520 BFGS: 30 16:19:04 -731.450127 0.304077 BFGS: 31 16:19:05 -731.481924 0.292243 BFGS: 32 16:19:06 -731.512500 0.280945 BFGS: 33 16:19:07 -731.541915 0.269126 BFGS: 34 16:19:08 -731.570202 0.257990 BFGS: 35 16:19:09 -731.597407 0.246193 BFGS: 36 16:19:10 -731.623561 0.235193 BFGS: 37 16:19:12 -731.648696 0.223454 BFGS: 38 16:19:13 -731.672840 0.212558 BFGS: 39 16:19:14 -731.696011 0.200902 BFGS: 40 16:19:15 -731.718235 0.190098 BFGS: 41 16:19:16 -731.739515 0.178541 BFGS: 42 16:19:18 -731.759873 0.167820 BFGS: 43 16:19:19 -731.779305 0.156386 BFGS: 44 16:19:20 -731.797823 0.145732 BFGS: 45 16:19:21 -731.815421 0.134458 BFGS: 46 16:19:22 -731.832103 0.123859 BFGS: 47 16:19:23 -731.847857 0.112790 BFGS: 48 16:19:24 -731.862682 0.102252 BFGS: 49 16:19:25 -731.876559 0.091441 BFGS: 50 16:19:26 -731.889481 0.081015 BFGS: 51 16:19:28 -731.901424 0.078591 BFGS: 52 16:19:29 -731.912373 0.078658 BFGS: 53 16:19:31 -731.922303 0.077840 BFGS: 54 16:19:32 -731.931198 0.075473 BFGS: 55 16:19:33 -731.939048 0.071607 BFGS: 56 16:19:33 -731.945894 0.063764 BFGS: 57 16:19:35 -731.951382 0.057181 BFGS: 58 16:19:36 -731.955423 0.050426 BFGS: 59 16:19:37 -731.961651 0.038687 BFGS: 60 16:19:38 -731.964489 0.035946 BFGS: 61 16:19:39 -731.965957 0.044674 BFGS: 62 16:19:40 -731.966437 0.047161 BFGS: 63 16:19:41 -731.967505 0.048325 BFGS: 64 16:19:42 -731.969542 0.047060 BFGS: 65 16:19:43 -731.971118 0.040260 BFGS: 66 16:19:45 -731.971741 0.037029 BFGS: 67 16:19:46 -731.971970 0.034302 BFGS: 68 16:19:47 -731.972202 0.033602 BFGS: 69 16:19:48 -731.972908 0.033432 BFGS: 70 16:19:49 -731.973705 0.032955 BFGS: 71 16:19:50 -731.974358 0.034192 BFGS: 72 16:19:52 -731.974669 0.034762 BFGS: 73 16:19:53 -731.974919 0.034964 BFGS: 74 16:19:55 -731.975409 0.035580 BFGS: 75 16:19:56 -731.976347 0.033993 BFGS: 76 16:19:58 -731.977669 0.032867 BFGS: 77 16:19:59 -731.978806 0.028277 BFGS: 78 16:20:01 -731.979455 0.027091 BFGS: 79 16:20:02 -731.979968 0.025130 BFGS: 80 16:20:03 -731.980813 0.024260 BFGS: 81 16:20:04 -731.982265 0.035717 BFGS: 82 16:20:05 -731.984043 0.040072 BFGS: 83 16:20:06 -731.985742 0.037905 BFGS: 84 16:20:07 -731.987277 0.028759 BFGS: 85 16:20:08 -731.988364 0.026988 BFGS: 86 16:20:10 -731.989198 0.024233 BFGS: 87 16:20:11 -731.989889 0.021541 BFGS: 88 16:20:12 -731.990403 0.016192 BFGS: 89 16:20:13 -731.990999 0.020088 BFGS: 90 16:20:14 -731.991824 0.023381 BFGS: 91 16:20:15 -731.992765 0.022641 BFGS: 92 16:20:17 -731.993498 0.021680 BFGS: 93 16:20:18 -731.993902 0.014993 BFGS: 94 16:20:20 -731.994112 0.009533 BFGS: 95 16:20:21 -731.994249 0.011122 BFGS: 96 16:20:23 -731.994369 0.008087 BFGS: 97 16:20:24 -731.994495 0.010529 BFGS: 98 16:20:25 -731.994636 0.010317 BFGS: 99 16:20:26 -731.994754 0.007184 BFGS: 100 16:20:27 -731.994814 0.004770 BFGS: 101 16:20:29 -731.994841 0.003307 BFGS: 102 16:20:30 -731.994863 0.003997 BFGS: 103 16:20:31 -731.994895 0.005209 BFGS: 104 16:20:32 -731.994934 0.006049 BFGS: 105 16:20:33 -731.994973 0.005839 BFGS: 106 16:20:35 -731.994998 0.003370 BFGS: 107 16:20:36 -731.995010 0.001893 BFGS: 108 16:20:38 -731.995016 0.002084 BFGS: 109 16:20:40 -731.995022 0.002087 BFGS: 110 16:20:41 -731.995031 0.002383 BFGS: 111 16:20:42 -731.995041 0.002559 BFGS: 112 16:20:43 -731.995048 0.001836 BFGS: 113 16:20:45 -731.995051 0.000899 BFGS: 114 16:20:46 -731.995052 0.000738 BFGS: 115 16:20:47 -731.995053 0.000614 BFGS: 116 16:20:48 -731.995054 0.000688 BFGS: 117 16:20:49 -731.995054 0.000614 BFGS: 118 16:20:49 -731.995055 0.000615 BFGS: 119 16:20:50 -731.995055 0.000622 BFGS: 120 16:20:51 -731.995055 0.000627 BFGS: 121 16:20:53 -731.995056 0.000627 BFGS: 122 16:20:54 -731.995056 0.000622 BFGS: 123 16:20:54 -731.995056 0.000618 BFGS: 124 16:20:56 -731.995056 0.000612 BFGS: 125 16:20:57 -731.995056 0.000605 BFGS: 126 16:20:58 -731.995056 0.000595 BFGS: 127 16:20:59 -731.995056 0.000588 BFGS: 128 16:21:00 -731.995057 0.000586 BFGS: 129 16:21:01 -731.995057 0.000589 BFGS: 130 16:21:02 -731.995057 0.000591 BFGS: 131 16:21:04 -731.995057 0.000590 BFGS: 132 16:21:05 -731.995057 0.000579 BFGS: 133 16:21:06 -731.995057 0.000551 BFGS: 134 16:21:07 -731.995058 0.000512 BFGS: 135 16:21:08 -731.995058 0.000484 BFGS: 136 16:21:09 -731.995058 0.000469 BFGS: 137 16:21:10 -731.995058 0.000449 BFGS: 138 16:21:11 -731.995058 0.000412 BFGS: 139 16:21:12 -731.995059 0.000406 BFGS: 140 16:21:13 -731.995059 0.000332 BFGS: 141 16:21:13 -731.995060 0.000273 BFGS: 142 16:21:14 -731.995060 0.000271 BFGS: 143 16:21:15 -731.995060 0.000316 BFGS: 144 16:21:16 -731.995060 0.000335 BFGS: 145 16:21:17 -731.995061 0.000334 BFGS: 146 16:21:18 -731.995061 0.000259 BFGS: 147 16:21:19 -731.995061 0.000199 BFGS: 148 16:21:20 -731.995061 0.000202 BFGS: 149 16:21:21 -731.995061 0.000204 BFGS: 150 16:21:22 -731.995061 0.000199 BFGS: 151 16:21:23 -731.995062 0.000148 BFGS: 152 16:21:24 -731.995062 0.000070 BFGS: 153 16:21:25 -731.995062 0.000045 BFGS: 154 16:21:26 -731.995062 0.000044 BFGS: 155 16:21:27 -731.995062 0.000043 BFGS: 156 16:21:28 -731.995062 0.000043 BFGS: 157 16:21:29 -731.995062 0.000044 BFGS: 158 16:21:30 -731.995062 0.000046 BFGS: 159 16:21:30 -731.995062 0.000046 BFGS: 160 16:21:31 -731.995062 0.000046 BFGS: 161 16:21:32 -731.995062 0.000047 BFGS: 162 16:21:33 -731.995062 0.000046 BFGS: 163 16:21:34 -731.995062 0.000045 BFGS: 164 16:21:35 -731.995062 0.000045 BFGS: 165 16:21:37 -731.995062 0.000044 BFGS: 166 16:21:38 -731.995062 0.000044 BFGS: 167 16:21:40 -731.995062 0.000043 BFGS: 168 16:21:41 -731.995062 0.000041 BFGS: 169 16:21:43 -731.995062 0.000037 BFGS: 170 16:21:45 -731.995062 0.000040 BFGS: 171 16:21:46 -731.995062 0.000034 BFGS: 172 16:21:47 -731.995062 0.000027 BFGS: 173 16:21:47 -731.995062 0.000026 BFGS: 174 16:21:49 -731.995062 0.000028 BFGS: 175 16:21:49 -731.995062 0.000036 BFGS: 176 16:21:50 -731.995062 0.000030 BFGS: 177 16:21:52 -731.995062 0.000019 BFGS: 178 16:21:53 -731.995062 0.000018 BFGS: 179 16:21:54 -731.995062 0.000021 BFGS: 180 16:21:55 -731.995062 0.000024 BFGS: 181 16:21:56 -731.995062 0.000027 BFGS: 182 16:21:57 -731.995062 0.000022 BFGS: 183 16:21:58 -731.995062 0.000014 BFGS: 184 16:21:59 -731.995062 0.000010 BFGS: 185 16:22:00 -731.995062 0.000008 BFGS: 186 16:22:01 -731.995062 0.000009 BFGS: 187 16:22:02 -731.995062 0.000008 BFGS: 188 16:22:03 -731.995062 0.000005 BFGS: 189 16:22:04 -731.995062 0.000002 BFGS: 190 16:22:06 -731.995062 0.000001 BFGS: 191 16:22:07 -731.995062 0.000001 BFGS: 192 16:22:08 -731.995062 0.000001 BFGS: 193 16:22:09 -731.995062 0.000001 BFGS: 194 16:22:10 -731.995062 0.000001 BFGS: 195 16:22:11 -731.995062 0.000000 BFGS: 196 16:22:11 -731.995062 0.000000 BFGS: 197 16:22:12 -731.995062 0.000000 BFGS: 198 16:22:13 -731.995062 0.000000 BFGS: 199 16:22:13 -731.995062 0.000000 BFGS: 200 16:22:14 -731.995062 0.000000 BFGS: 201 16:22:15 -731.995062 0.000000 BFGS: 202 16:22:16 -731.995062 0.000000 BFGS: 203 16:22:17 -731.995062 0.000000 BFGS: 204 16:22:18 -731.995062 0.000000 BFGS: 205 16:22:18 -731.995062 0.000000 BFGS: 206 16:22:19 -731.995062 0.000000 BFGS: 207 16:22:20 -731.995062 0.000000 BFGS: 208 16:22:21 -731.995062 0.000000 BFGS: 209 16:22:21 -731.995062 0.000000 BFGS: 210 16:22:22 -731.995062 0.000000 BFGS: 211 16:22:23 -731.995062 0.000000 BFGS: 212 16:22:24 -731.995062 0.000000 BFGS: 213 16:22:25 -731.995062 0.000000 BFGS: 214 16:22:26 -731.995062 0.000000 BFGS: 215 16:22:26 -731.995062 0.000000 BFGS: 216 16:22:27 -731.995062 0.000000 BFGS: 217 16:22:28 -731.995062 0.000000 BFGS: 218 16:22:29 -731.995062 0.000000 BFGS: 219 16:22:29 -731.995062 0.000000 BFGS: 220 16:22:30 -731.995062 0.000000 BFGS: 221 16:22:31 -731.995062 0.000000 BFGS: 222 16:22:32 -731.995062 0.000000 BFGS: 223 16:22:33 -731.995062 0.000000 BFGS: 224 16:22:34 -731.995062 0.000000 BFGS: 225 16:22:35 -731.995062 0.000000 BFGS: 226 16:22:35 -731.995062 0.000000 BFGS: 227 16:22:36 -731.995062 0.000000 BFGS: 228 16:22:37 -731.995062 0.000000 BFGS: 229 16:22:38 -731.995062 0.000000 BFGS: 230 16:22:38 -731.995062 0.000000 BFGS: 231 16:22:39 -731.995062 0.000000 BFGS: 232 16:22:40 -731.995062 0.000000 BFGS: 233 16:22:41 -731.995062 0.000000 BFGS: 234 16:22:41 -731.995062 0.000000 BFGS: 235 16:22:42 -731.995062 0.000000 BFGS: 236 16:22:43 -731.995062 0.000000 Minimization converged after 236 steps. Maximum force component: 8.674060251318007e-09 eV/Angstrom Maximum stress component: 1.513731406953164e-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 = [[4.31181803e-18 4.98110459e-01 2.50000000e-01] [5.00000000e-01 9.98110459e-01 2.50000000e-01] [0.00000000e+00 5.01889541e-01 7.50000000e-01] [5.00000000e-01 1.88954084e-03 7.50000000e-01] [3.10777371e-01 9.63543421e-01 6.01934290e-01] [6.89222629e-01 9.63543421e-01 8.98065710e-01] [8.10777371e-01 4.63543421e-01 6.01934290e-01] [1.89222629e-01 4.63543421e-01 8.98065710e-01] [6.89222629e-01 3.64565787e-02 3.98065710e-01] [3.10777371e-01 3.64565787e-02 1.01934290e-01] [1.89222629e-01 5.36456579e-01 3.98065710e-01] [8.10777371e-01 5.36456579e-01 1.01934290e-01] [1.44909591e-01 6.57948333e-02 7.99778546e-01] [8.55090409e-01 6.57948333e-02 7.00221454e-01] [6.44909591e-01 5.65794833e-01 7.99778546e-01] [3.55090409e-01 5.65794833e-01 7.00221454e-01] [8.55090409e-01 9.34205167e-01 2.00221454e-01] [1.44909591e-01 9.34205167e-01 2.99778546e-01] [3.55090409e-01 4.34205167e-01 2.00221454e-01] [6.44909591e-01 4.34205167e-01 2.99778546e-01] [1.46118436e-01 9.34452489e-01 6.71985317e-01] [8.53881564e-01 9.34452489e-01 8.28014683e-01] [6.46118436e-01 4.34452489e-01 6.71985317e-01] [3.53881564e-01 4.34452489e-01 8.28014683e-01] [8.53881564e-01 6.55475112e-02 3.28014683e-01] [1.46118436e-01 6.55475112e-02 1.71985317e-01] [3.53881564e-01 5.65547511e-01 3.28014683e-01] [6.46118436e-01 5.65547511e-01 1.71985317e-01] [9.00981313e-02 9.58697126e-01 4.95781360e-01] [9.09901869e-01 9.58697126e-01 4.21863964e-03] [5.90098131e-01 4.58697126e-01 4.95781360e-01] [4.09901869e-01 4.58697126e-01 4.21863964e-03] [9.09901869e-01 4.13028735e-02 5.04218640e-01] [9.00981313e-02 4.13028735e-02 9.95781360e-01] [4.09901869e-01 5.41302874e-01 5.04218640e-01] [5.90098131e-01 5.41302874e-01 9.95781360e-01] [6.05946153e-01 3.19740237e-01 8.01657022e-01] [3.94053847e-01 3.19740237e-01 6.98342978e-01] [1.05946153e-01 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8.25241424e-01 3.23346081e-01] [1.04110504e-01 8.25241424e-01 1.76653919e-01] [5.65614029e-01 6.09609766e-01 4.92478950e-01] [4.34385971e-01 6.09609766e-01 7.52104967e-03] [6.56140289e-02 1.09609766e-01 4.92478950e-01] [9.34385971e-01 1.09609766e-01 7.52104967e-03] [4.34385971e-01 3.90390234e-01 5.07521050e-01] [5.65614029e-01 3.90390234e-01 9.92478950e-01] [9.34385971e-01 8.90390234e-01 5.07521050e-01] [6.56140289e-02 8.90390234e-01 9.92478950e-01] [4.49926286e-01 8.92702669e-01 6.38042773e-01] [5.50073714e-01 8.92702669e-01 8.61957227e-01] [9.49926286e-01 3.92702669e-01 6.38042773e-01] [5.00737139e-02 3.92702669e-01 8.61957227e-01] [5.50073714e-01 1.07297331e-01 3.61957227e-01] [4.49926286e-01 1.07297331e-01 1.38042773e-01] [5.00737139e-02 6.07297331e-01 3.61957227e-01] [9.49926286e-01 6.07297331e-01 1.38042773e-01] [6.68275165e-01 7.83131078e-01 6.21648529e-01] [3.31724835e-01 7.83131078e-01 8.78351471e-01] [1.68275165e-01 2.83131078e-01 6.21648529e-01] [8.31724835e-01 2.83131078e-01 8.78351471e-01] [3.31724835e-01 2.16868922e-01 3.78351471e-01] [6.68275165e-01 2.16868922e-01 1.21648529e-01] [8.31724835e-01 7.16868922e-01 3.78351471e-01] [1.68275165e-01 7.16868922e-01 1.21648529e-01] [6.32495061e-01 9.08787521e-01 7.37610064e-01] [3.67504939e-01 9.08787521e-01 7.62389936e-01] [1.32495061e-01 4.08787521e-01 7.37610064e-01] [8.67504939e-01 4.08787521e-01 7.62389936e-01] [3.67504939e-01 9.12124795e-02 2.62389936e-01] [6.32495061e-01 9.12124795e-02 2.37610064e-01] [8.67504939e-01 5.91212479e-01 2.62389936e-01] [1.32495061e-01 5.91212479e-01 2.37610064e-01] [6.37008191e-01 3.95697664e-02 6.05623229e-01] [3.62991809e-01 3.95697664e-02 8.94376771e-01] [1.37008191e-01 5.39569766e-01 6.05623229e-01] [8.62991809e-01 5.39569766e-01 8.94376771e-01] [3.62991809e-01 9.60430234e-01 3.94376771e-01] [6.37008191e-01 9.60430234e-01 1.05623229e-01] [8.62991809e-01 4.60430234e-01 3.94376771e-01] [1.37008191e-01 4.60430234e-01 1.05623229e-01]] cellpar = Cell([[25.7906925314206, -6.008174854485037e-19, -0.10172291722760632], [-3.6632580679477896e-19, 15.361927244967504, 3.1634358027985543e-18], [0.716695069463894, 2.0253690096860858e-18, 10.04645238382835]]) forces = [[-7.45253473e-29 2.85861219e-09 5.88690549e-28] [-7.45253473e-29 2.85861219e-09 5.88690549e-28] [ 6.81674507e-29 -2.85861219e-09 -5.88665473e-28] [ 6.81674507e-29 -2.85861219e-09 -5.88665473e-28] [-8.67406025e-09 -3.60681923e-09 1.34965413e-09] [ 8.67406025e-09 -3.60681923e-09 -1.34965413e-09] [-8.67406025e-09 -3.60681923e-09 1.34965413e-09] [ 8.67406025e-09 -3.60681923e-09 -1.34965413e-09] [ 8.67406025e-09 3.60681923e-09 -1.34965413e-09] [-8.67406025e-09 3.60681923e-09 1.34965413e-09] [ 8.67406025e-09 3.60681923e-09 -1.34965413e-09] [-8.67406025e-09 3.60681923e-09 1.34965413e-09] [ 2.42326705e-09 5.42283565e-09 7.62834559e-10] [-2.42326705e-09 5.42283565e-09 -7.62834559e-10] [ 2.42326705e-09 5.42283565e-09 7.62834559e-10] [-2.42326705e-09 5.42283565e-09 -7.62834559e-10] [-2.42326705e-09 -5.42283565e-09 -7.62834559e-10] [ 2.42326705e-09 -5.42283565e-09 7.62834559e-10] [-2.42326705e-09 -5.42283565e-09 -7.62834559e-10] [ 2.42326705e-09 -5.42283565e-09 7.62834559e-10] [-6.31576180e-10 6.81902486e-09 1.08970006e-09] [ 6.31576180e-10 6.81902486e-09 -1.08970006e-09] [-6.31576180e-10 6.81902486e-09 1.08970006e-09] [ 6.31576180e-10 6.81902486e-09 -1.08970006e-09] [ 6.31576180e-10 -6.81902486e-09 -1.08970006e-09] [-6.31576180e-10 -6.81902486e-09 1.08970006e-09] [ 6.31576180e-10 -6.81902486e-09 -1.08970006e-09] [-6.31576180e-10 -6.81902486e-09 1.08970006e-09] [ 3.54315842e-09 2.91658992e-09 -9.30975983e-10] [-3.54315842e-09 2.91658992e-09 9.30975983e-10] [ 3.54315842e-09 2.91658992e-09 -9.30975983e-10] [-3.54315842e-09 2.91658992e-09 9.30975983e-10] [-3.54315842e-09 -2.91658992e-09 9.30975983e-10] [ 3.54315842e-09 -2.91658992e-09 -9.30975983e-10] [-3.54315842e-09 -2.91658992e-09 9.30975983e-10] [ 3.54315842e-09 -2.91658992e-09 -9.30975983e-10] [ 1.68935557e-09 4.90704624e-09 -2.88416228e-09] [-1.68935557e-09 4.90704624e-09 2.88416228e-09] [ 1.68935557e-09 4.90704624e-09 -2.88416228e-09] [-1.68935557e-09 4.90704624e-09 2.88416228e-09] [-1.68935557e-09 -4.90704624e-09 2.88416228e-09] [ 1.68935557e-09 -4.90704624e-09 -2.88416228e-09] [-1.68935557e-09 -4.90704624e-09 2.88416228e-09] [ 1.68935557e-09 -4.90704624e-09 -2.88416228e-09] [ 5.06433256e-10 4.17931287e-09 -7.42150105e-10] [-5.06433256e-10 4.17931287e-09 7.42150105e-10] [ 5.06433256e-10 4.17931287e-09 -7.42150105e-10] [-5.06433256e-10 4.17931287e-09 7.42150105e-10] [-5.06433256e-10 -4.17931287e-09 7.42150105e-10] [ 5.06433256e-10 -4.17931287e-09 -7.42150105e-10] [-5.06433256e-10 -4.17931287e-09 7.42150105e-10] [ 5.06433256e-10 -4.17931287e-09 -7.42150105e-10] [-5.40479438e-09 -2.32892534e-09 -1.58527343e-09] [ 5.40479438e-09 -2.32892534e-09 1.58527343e-09] [-5.40479438e-09 -2.32892534e-09 -1.58527343e-09] [ 5.40479438e-09 -2.32892534e-09 1.58527343e-09] [ 5.40479438e-09 2.32892534e-09 1.58527343e-09] [-5.40479438e-09 2.32892534e-09 -1.58527343e-09] [ 5.40479438e-09 2.32892534e-09 1.58527343e-09] [-5.40479438e-09 2.32892534e-09 -1.58527343e-09] [ 3.93386806e-09 -2.16128719e-09 -9.00393565e-10] [-3.93386806e-09 -2.16128719e-09 9.00393565e-10] [ 3.93386806e-09 -2.16128719e-09 -9.00393565e-10] [-3.93386806e-09 -2.16128719e-09 9.00393565e-10] [-3.93386806e-09 2.16128719e-09 9.00393565e-10] [ 3.93386806e-09 2.16128719e-09 -9.00393565e-10] [-3.93386806e-09 2.16128719e-09 9.00393565e-10] [ 3.93386806e-09 2.16128719e-09 -9.00393565e-10] [ 1.14154558e-09 5.34099974e-09 -4.32766391e-09] [-1.14154558e-09 5.34099974e-09 4.32766391e-09] [ 1.14154558e-09 5.34099974e-09 -4.32766391e-09] [-1.14154558e-09 5.34099974e-09 4.32766391e-09] [-1.14154558e-09 -5.34099974e-09 4.32766391e-09] [ 1.14154558e-09 -5.34099974e-09 -4.32766391e-09] [-1.14154558e-09 -5.34099974e-09 4.32766391e-09] [ 1.14154558e-09 -5.34099974e-09 -4.32766391e-09] [-1.54856288e-09 -3.76040310e-11 4.08880919e-09] [ 1.54856288e-09 -3.76040310e-11 -4.08880919e-09] [-1.54856288e-09 -3.76040310e-11 4.08880919e-09] [ 1.54856288e-09 -3.76040310e-11 -4.08880919e-09] [ 1.54856288e-09 3.76040310e-11 -4.08880919e-09] [-1.54856288e-09 3.76040310e-11 4.08880919e-09] [ 1.54856288e-09 3.76040310e-11 -4.08880919e-09] [-1.54856288e-09 3.76040310e-11 4.08880919e-09] [ 4.42301535e-09 6.83810064e-10 1.40129468e-09] [-4.42301535e-09 6.83810064e-10 -1.40129468e-09] [ 4.42301535e-09 6.83810064e-10 1.40129468e-09] [-4.42301535e-09 6.83810064e-10 -1.40129468e-09] [-4.42301535e-09 -6.83810064e-10 -1.40129468e-09] [ 4.42301535e-09 -6.83810064e-10 1.40129468e-09] [-4.42301535e-09 -6.83810064e-10 -1.40129468e-09] [ 4.42301535e-09 -6.83810064e-10 1.40129468e-09] [-6.98778330e-09 -4.44326581e-09 2.94414784e-09] [ 6.98778330e-09 -4.44326581e-09 -2.94414784e-09] [-6.98778330e-09 -4.44326581e-09 2.94414784e-09] [ 6.98778330e-09 -4.44326581e-09 -2.94414784e-09] [ 6.98778330e-09 4.44326581e-09 -2.94414784e-09] [-6.98778330e-09 4.44326581e-09 2.94414784e-09] [ 6.98778330e-09 4.44326581e-09 -2.94414784e-09] [-6.98778330e-09 4.44326581e-09 2.94414784e-09] [-3.72355069e-09 -3.12178641e-09 5.66337309e-09] [ 3.72355069e-09 -3.12178641e-09 -5.66337309e-09] [-3.72355069e-09 -3.12178641e-09 5.66337309e-09] [ 3.72355069e-09 -3.12178641e-09 -5.66337309e-09] [ 3.72355069e-09 3.12178641e-09 -5.66337309e-09] [-3.72355069e-09 3.12178641e-09 5.66337309e-09] [ 3.72355069e-09 3.12178641e-09 -5.66337309e-09] [-3.72355069e-09 3.12178641e-09 5.66337309e-09] [ 1.34087944e-09 -8.48308580e-09 -2.39113238e-09] [-1.34087944e-09 -8.48308580e-09 2.39113238e-09] [ 1.34087944e-09 -8.48308580e-09 -2.39113238e-09] [-1.34087944e-09 -8.48308580e-09 2.39113238e-09] [-1.34087944e-09 8.48308580e-09 2.39113238e-09] [ 1.34087944e-09 8.48308580e-09 -2.39113238e-09] [-1.34087944e-09 8.48308580e-09 2.39113238e-09] [ 1.34087944e-09 8.48308580e-09 -2.39113238e-09] [-3.13629143e-09 2.45469798e-09 2.64629668e-09] [ 3.13629143e-09 2.45469798e-09 -2.64629668e-09] [-3.13629143e-09 2.45469798e-09 2.64629668e-09] [ 3.13629143e-09 2.45469798e-09 -2.64629668e-09] [ 3.13629143e-09 -2.45469798e-09 -2.64629668e-09] [-3.13629143e-09 -2.45469798e-09 2.64629668e-09] [ 3.13629143e-09 -2.45469798e-09 -2.64629668e-09] [-3.13629143e-09 -2.45469798e-09 2.64629668e-09] [ 3.80752252e-09 1.11110518e-09 -1.04322420e-10] [-3.80752252e-09 1.11110518e-09 1.04322420e-10] [ 3.80752252e-09 1.11110518e-09 -1.04322420e-10] [-3.80752252e-09 1.11110518e-09 1.04322420e-10] [-3.80752252e-09 -1.11110518e-09 1.04322420e-10] [ 3.80752252e-09 -1.11110518e-09 -1.04322420e-10] [-3.80752252e-09 -1.11110518e-09 1.04322420e-10] [ 3.80752252e-09 -1.11110518e-09 -1.04322420e-10] [-3.96134920e-09 -2.82043318e-09 3.30426173e-10] [ 3.96134920e-09 -2.82043318e-09 -3.30426173e-10] [-3.96134920e-09 -2.82043318e-09 3.30426173e-10] [ 3.96134920e-09 -2.82043318e-09 -3.30426173e-10] [ 3.96134920e-09 2.82043318e-09 -3.30426173e-10] [-3.96134920e-09 2.82043318e-09 3.30426173e-10] [ 3.96134920e-09 2.82043318e-09 -3.30426173e-10] [-3.96134920e-09 2.82043318e-09 3.30426173e-10] [-7.52493049e-10 -2.36553913e-09 -4.70338476e-09] [ 7.52493049e-10 -2.36553913e-09 4.70338476e-09] [-7.52493049e-10 -2.36553913e-09 -4.70338476e-09] [ 7.52493049e-10 -2.36553913e-09 4.70338476e-09] [ 7.52493049e-10 2.36553913e-09 4.70338476e-09] [-7.52493049e-10 2.36553913e-09 -4.70338476e-09] [ 7.52493049e-10 2.36553913e-09 4.70338476e-09] [-7.52493049e-10 2.36553913e-09 -4.70338476e-09] [ 5.28688963e-09 -1.87236056e-09 -1.28753896e-10] [-5.28688963e-09 -1.87236056e-09 1.28753896e-10] [ 5.28688963e-09 -1.87236056e-09 -1.28753896e-10] [-5.28688963e-09 -1.87236056e-09 1.28753896e-10] [-5.28688963e-09 1.87236056e-09 1.28753896e-10] [ 5.28688963e-09 1.87236056e-09 -1.28753896e-10] [-5.28688963e-09 1.87236056e-09 1.28753896e-10] [ 5.28688963e-09 1.87236056e-09 -1.28753896e-10] [ 5.77049319e-09 -1.63910930e-09 -2.60948662e-09] [-5.77049319e-09 -1.63910930e-09 2.60948662e-09] [ 5.77049319e-09 -1.63910930e-09 -2.60948662e-09] [-5.77049319e-09 -1.63910930e-09 2.60948662e-09] [-5.77049319e-09 1.63910930e-09 2.60948662e-09] [ 5.77049319e-09 1.63910930e-09 -2.60948662e-09] [-5.77049319e-09 1.63910930e-09 2.60948662e-09] [ 5.77049319e-09 1.63910930e-09 -2.60948662e-09]] stress = [ 8.80791961e-12 1.44720984e-11 -1.51373141e-11 2.19781675e-27 -4.22563131e-12 6.13642391e-28] energy per atom = -4.463384522181708 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0