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 18:18:08 -727.556296 2.416095 BFGS: 1 18:18:09 -727.857023 3.568081 BFGS: 2 18:18:09 -729.254262 0.794811 BFGS: 3 18:18:09 -729.540164 0.876097 BFGS: 4 18:18:09 -729.872683 0.618585 BFGS: 5 18:18:09 -730.104361 0.588041 BFGS: 6 18:18:09 -730.241758 0.617783 BFGS: 7 18:18:09 -730.371837 0.609641 BFGS: 8 18:18:10 -730.459254 0.589683 BFGS: 9 18:18:10 -730.493414 0.562739 BFGS: 10 18:18:10 -730.529169 0.547794 BFGS: 11 18:18:10 -730.579884 0.535792 BFGS: 12 18:18:11 -730.631448 0.520067 BFGS: 13 18:18:11 -730.683121 0.507211 BFGS: 14 18:18:11 -730.736983 0.495740 BFGS: 15 18:18:11 -730.791589 0.482659 BFGS: 16 18:18:11 -730.845958 0.471419 BFGS: 17 18:18:11 -730.899602 0.458459 BFGS: 18 18:18:12 -730.951944 0.446947 BFGS: 19 18:18:12 -731.002780 0.434347 BFGS: 20 18:18:12 -731.051902 0.422620 BFGS: 21 18:18:12 -731.099234 0.410290 BFGS: 22 18:18:12 -731.144776 0.398517 BFGS: 23 18:18:12 -731.188524 0.386346 BFGS: 24 18:18:12 -731.230558 0.374627 BFGS: 25 18:18:12 -731.270910 0.362560 BFGS: 26 18:18:12 -731.309675 0.350925 BFGS: 27 18:18:12 -731.346904 0.338954 BFGS: 28 18:18:13 -731.382681 0.327405 BFGS: 29 18:18:13 -731.417069 0.315520 BFGS: 30 18:18:13 -731.450127 0.304077 BFGS: 31 18:18:13 -731.481924 0.292243 BFGS: 32 18:18:13 -731.512500 0.280945 BFGS: 33 18:18:13 -731.541915 0.269126 BFGS: 34 18:18:13 -731.570202 0.257990 BFGS: 35 18:18:13 -731.597407 0.246193 BFGS: 36 18:18:13 -731.623561 0.235193 BFGS: 37 18:18:13 -731.648696 0.223454 BFGS: 38 18:18:13 -731.672840 0.212558 BFGS: 39 18:18:14 -731.696011 0.200902 BFGS: 40 18:18:14 -731.718235 0.190098 BFGS: 41 18:18:14 -731.739515 0.178541 BFGS: 42 18:18:14 -731.759873 0.167820 BFGS: 43 18:18:14 -731.779305 0.156386 BFGS: 44 18:18:14 -731.797823 0.145732 BFGS: 45 18:18:14 -731.815421 0.134458 BFGS: 46 18:18:14 -731.832103 0.123859 BFGS: 47 18:18:14 -731.847857 0.112790 BFGS: 48 18:18:14 -731.862682 0.102252 BFGS: 49 18:18:14 -731.876559 0.091441 BFGS: 50 18:18:15 -731.889481 0.081015 BFGS: 51 18:18:15 -731.901424 0.078591 BFGS: 52 18:18:15 -731.912373 0.078658 BFGS: 53 18:18:15 -731.922303 0.077840 BFGS: 54 18:18:15 -731.931198 0.075473 BFGS: 55 18:18:15 -731.939048 0.071607 BFGS: 56 18:18:15 -731.945894 0.063764 BFGS: 57 18:18:15 -731.951382 0.057181 BFGS: 58 18:18:15 -731.955423 0.050426 BFGS: 59 18:18:15 -731.961651 0.038687 BFGS: 60 18:18:15 -731.964489 0.035946 BFGS: 61 18:18:16 -731.965957 0.044674 BFGS: 62 18:18:16 -731.966437 0.047161 BFGS: 63 18:18:16 -731.967505 0.048325 BFGS: 64 18:18:16 -731.969542 0.047060 BFGS: 65 18:18:16 -731.971118 0.040260 BFGS: 66 18:18:17 -731.971741 0.037029 BFGS: 67 18:18:17 -731.971970 0.034302 BFGS: 68 18:18:17 -731.972202 0.033602 BFGS: 69 18:18:17 -731.972908 0.033432 BFGS: 70 18:18:17 -731.973705 0.032955 BFGS: 71 18:18:17 -731.974358 0.034192 BFGS: 72 18:18:17 -731.974669 0.034762 BFGS: 73 18:18:17 -731.974919 0.034964 BFGS: 74 18:18:17 -731.975409 0.035580 BFGS: 75 18:18:18 -731.976347 0.033993 BFGS: 76 18:18:18 -731.977669 0.032867 BFGS: 77 18:18:18 -731.978806 0.028277 BFGS: 78 18:18:18 -731.979455 0.027091 BFGS: 79 18:18:18 -731.979968 0.025130 BFGS: 80 18:18:18 -731.980813 0.024260 BFGS: 81 18:18:18 -731.982265 0.035717 BFGS: 82 18:18:18 -731.984043 0.040072 BFGS: 83 18:18:18 -731.985742 0.037905 BFGS: 84 18:18:18 -731.987277 0.028759 BFGS: 85 18:18:18 -731.988364 0.026988 BFGS: 86 18:18:19 -731.989198 0.024233 BFGS: 87 18:18:19 -731.989889 0.021541 BFGS: 88 18:18:19 -731.990403 0.016192 BFGS: 89 18:18:19 -731.990999 0.020088 BFGS: 90 18:18:19 -731.991824 0.023381 BFGS: 91 18:18:19 -731.992765 0.022641 BFGS: 92 18:18:19 -731.993498 0.021680 BFGS: 93 18:18:19 -731.993902 0.014993 BFGS: 94 18:18:19 -731.994112 0.009533 BFGS: 95 18:18:19 -731.994249 0.011122 BFGS: 96 18:18:19 -731.994369 0.008087 BFGS: 97 18:18:20 -731.994495 0.010529 BFGS: 98 18:18:20 -731.994636 0.010317 BFGS: 99 18:18:20 -731.994754 0.007184 BFGS: 100 18:18:20 -731.994814 0.004770 BFGS: 101 18:18:20 -731.994841 0.003307 BFGS: 102 18:18:20 -731.994863 0.003997 BFGS: 103 18:18:20 -731.994895 0.005209 BFGS: 104 18:18:20 -731.994934 0.006049 BFGS: 105 18:18:20 -731.994973 0.005839 BFGS: 106 18:18:20 -731.994998 0.003370 BFGS: 107 18:18:20 -731.995010 0.001893 BFGS: 108 18:18:21 -731.995016 0.002084 BFGS: 109 18:18:21 -731.995022 0.002087 BFGS: 110 18:18:21 -731.995031 0.002383 BFGS: 111 18:18:21 -731.995041 0.002559 BFGS: 112 18:18:21 -731.995048 0.001836 BFGS: 113 18:18:21 -731.995051 0.000899 BFGS: 114 18:18:21 -731.995052 0.000738 BFGS: 115 18:18:21 -731.995053 0.000614 BFGS: 116 18:18:21 -731.995054 0.000688 BFGS: 117 18:18:21 -731.995054 0.000614 BFGS: 118 18:18:21 -731.995055 0.000615 BFGS: 119 18:18:22 -731.995055 0.000622 BFGS: 120 18:18:22 -731.995055 0.000627 BFGS: 121 18:18:22 -731.995056 0.000627 BFGS: 122 18:18:22 -731.995056 0.000622 BFGS: 123 18:18:22 -731.995056 0.000618 BFGS: 124 18:18:22 -731.995056 0.000612 BFGS: 125 18:18:22 -731.995056 0.000605 BFGS: 126 18:18:22 -731.995056 0.000595 BFGS: 127 18:18:22 -731.995056 0.000588 BFGS: 128 18:18:22 -731.995057 0.000586 BFGS: 129 18:18:22 -731.995057 0.000589 BFGS: 130 18:18:23 -731.995057 0.000591 BFGS: 131 18:18:23 -731.995057 0.000590 BFGS: 132 18:18:23 -731.995057 0.000579 BFGS: 133 18:18:23 -731.995057 0.000551 BFGS: 134 18:18:23 -731.995058 0.000512 BFGS: 135 18:18:23 -731.995058 0.000484 BFGS: 136 18:18:23 -731.995058 0.000469 BFGS: 137 18:18:23 -731.995058 0.000449 BFGS: 138 18:18:23 -731.995058 0.000412 BFGS: 139 18:18:23 -731.995059 0.000406 BFGS: 140 18:18:24 -731.995059 0.000332 BFGS: 141 18:18:24 -731.995060 0.000273 BFGS: 142 18:18:24 -731.995060 0.000271 BFGS: 143 18:18:24 -731.995060 0.000316 BFGS: 144 18:18:24 -731.995060 0.000335 BFGS: 145 18:18:24 -731.995061 0.000334 BFGS: 146 18:18:24 -731.995061 0.000259 BFGS: 147 18:18:24 -731.995061 0.000199 BFGS: 148 18:18:24 -731.995061 0.000202 BFGS: 149 18:18:24 -731.995061 0.000204 BFGS: 150 18:18:24 -731.995061 0.000199 BFGS: 151 18:18:24 -731.995062 0.000148 BFGS: 152 18:18:24 -731.995062 0.000070 BFGS: 153 18:18:25 -731.995062 0.000045 BFGS: 154 18:18:25 -731.995062 0.000044 BFGS: 155 18:18:25 -731.995062 0.000043 BFGS: 156 18:18:25 -731.995062 0.000043 BFGS: 157 18:18:25 -731.995062 0.000044 BFGS: 158 18:18:25 -731.995062 0.000046 BFGS: 159 18:18:25 -731.995062 0.000046 BFGS: 160 18:18:25 -731.995062 0.000046 BFGS: 161 18:18:25 -731.995062 0.000047 BFGS: 162 18:18:25 -731.995062 0.000046 BFGS: 163 18:18:25 -731.995062 0.000045 BFGS: 164 18:18:25 -731.995062 0.000045 BFGS: 165 18:18:26 -731.995062 0.000044 BFGS: 166 18:18:26 -731.995062 0.000044 BFGS: 167 18:18:26 -731.995062 0.000043 BFGS: 168 18:18:26 -731.995062 0.000041 BFGS: 169 18:18:26 -731.995062 0.000037 BFGS: 170 18:18:26 -731.995062 0.000040 BFGS: 171 18:18:26 -731.995062 0.000034 BFGS: 172 18:18:26 -731.995062 0.000027 BFGS: 173 18:18:26 -731.995062 0.000026 BFGS: 174 18:18:26 -731.995062 0.000028 BFGS: 175 18:18:26 -731.995062 0.000036 BFGS: 176 18:18:26 -731.995062 0.000030 BFGS: 177 18:18:27 -731.995062 0.000019 BFGS: 178 18:18:27 -731.995062 0.000018 BFGS: 179 18:18:27 -731.995062 0.000021 BFGS: 180 18:18:27 -731.995062 0.000024 BFGS: 181 18:18:27 -731.995062 0.000027 BFGS: 182 18:18:27 -731.995062 0.000022 BFGS: 183 18:18:27 -731.995062 0.000014 BFGS: 184 18:18:27 -731.995062 0.000010 BFGS: 185 18:18:27 -731.995062 0.000008 BFGS: 186 18:18:27 -731.995062 0.000009 BFGS: 187 18:18:27 -731.995062 0.000008 BFGS: 188 18:18:27 -731.995062 0.000005 BFGS: 189 18:18:28 -731.995062 0.000002 BFGS: 190 18:18:28 -731.995062 0.000001 BFGS: 191 18:18:28 -731.995062 0.000001 BFGS: 192 18:18:28 -731.995062 0.000001 BFGS: 193 18:18:28 -731.995062 0.000001 BFGS: 194 18:18:28 -731.995062 0.000001 BFGS: 195 18:18:28 -731.995062 0.000000 BFGS: 196 18:18:28 -731.995062 0.000000 BFGS: 197 18:18:28 -731.995062 0.000000 BFGS: 198 18:18:28 -731.995062 0.000000 BFGS: 199 18:18:28 -731.995062 0.000000 BFGS: 200 18:18:28 -731.995062 0.000000 BFGS: 201 18:18:29 -731.995062 0.000000 BFGS: 202 18:18:29 -731.995062 0.000000 BFGS: 203 18:18:29 -731.995062 0.000000 BFGS: 204 18:18:29 -731.995062 0.000000 BFGS: 205 18:18:29 -731.995062 0.000000 BFGS: 206 18:18:29 -731.995062 0.000000 BFGS: 207 18:18:29 -731.995062 0.000000 BFGS: 208 18:18:29 -731.995062 0.000000 BFGS: 209 18:18:29 -731.995062 0.000000 BFGS: 210 18:18:30 -731.995062 0.000000 BFGS: 211 18:18:30 -731.995062 0.000000 BFGS: 212 18:18:30 -731.995062 0.000000 BFGS: 213 18:18:30 -731.995062 0.000000 BFGS: 214 18:18:30 -731.995062 0.000000 BFGS: 215 18:18:30 -731.995062 0.000000 BFGS: 216 18:18:30 -731.995062 0.000000 BFGS: 217 18:18:30 -731.995062 0.000000 BFGS: 218 18:18:30 -731.995062 0.000000 BFGS: 219 18:18:30 -731.995062 0.000000 BFGS: 220 18:18:31 -731.995062 0.000000 BFGS: 221 18:18:31 -731.995062 0.000000 BFGS: 222 18:18:31 -731.995062 0.000000 BFGS: 223 18:18:31 -731.995062 0.000000 BFGS: 224 18:18:31 -731.995062 0.000000 BFGS: 225 18:18:31 -731.995062 0.000000 BFGS: 226 18:18:31 -731.995062 0.000000 BFGS: 227 18:18:31 -731.995062 0.000000 BFGS: 228 18:18:31 -731.995062 0.000000 BFGS: 229 18:18:31 -731.995062 0.000000 BFGS: 230 18:18:31 -731.995062 0.000000 BFGS: 231 18:18:31 -731.995062 0.000000 BFGS: 232 18:18:31 -731.995062 0.000000 BFGS: 233 18:18:32 -731.995062 0.000000 BFGS: 234 18:18:32 -731.995062 0.000000 BFGS: 235 18:18:32 -731.995062 0.000000 BFGS: 236 18:18:32 -731.995062 0.000000 Minimization converged after 236 steps. Maximum force component: 8.67414925130594e-09 eV/Angstrom Maximum stress component: 1.513831390479693e-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. 0.49811046 0.25 ] [0.5 0.99811046 0.25 ] [1. 0.50188954 0.75 ] [0.5 0.00188954 0.75 ] [0.31077737 0.96354342 0.60193429] [0.68922263 0.96354342 0.89806571] [0.81077737 0.46354342 0.60193429] [0.18922263 0.46354342 0.89806571] [0.68922263 0.03645658 0.39806571] [0.31077737 0.03645658 0.10193429] [0.18922263 0.53645658 0.39806571] [0.81077737 0.53645658 0.10193429] [0.14490959 0.06579483 0.79977855] [0.85509041 0.06579483 0.70022145] [0.64490959 0.56579483 0.79977855] [0.35509041 0.56579483 0.70022145] [0.85509041 0.93420517 0.20022145] [0.14490959 0.93420517 0.29977855] [0.35509041 0.43420517 0.20022145] [0.64490959 0.43420517 0.29977855] [0.14611844 0.93445249 0.67198532] [0.85388156 0.93445249 0.82801468] [0.64611844 0.43445249 0.67198532] [0.35388156 0.43445249 0.82801468] [0.85388156 0.06554751 0.32801468] [0.14611844 0.06554751 0.17198532] [0.35388156 0.56554751 0.32801468] [0.64611844 0.56554751 0.17198532] [0.09009813 0.95869713 0.49578136] [0.90990187 0.95869713 0.00421864] [0.59009813 0.45869713 0.49578136] [0.40990187 0.45869713 0.00421864] [0.90990187 0.04130287 0.50421864] [0.09009813 0.04130287 0.99578136] [0.40990187 0.54130287 0.50421864] [0.59009813 0.54130287 0.99578136] [0.60594615 0.31974024 0.80165702] [0.39405385 0.31974024 0.69834298] [0.10594615 0.81974024 0.80165702] [0.89405385 0.81974024 0.69834298] [0.39405385 0.68025976 0.19834298] [0.60594615 0.68025976 0.30165702] [0.89405385 0.18025976 0.19834298] [0.10594615 0.18025976 0.30165702] [0.53977552 0.24998122 0.68170369] [0.46022448 0.24998122 0.81829631] [0.03977552 0.74998122 0.68170369] [0.96022448 0.74998122 0.81829631] [0.46022448 0.75001878 0.31829631] [0.53977552 0.75001878 0.18170369] [0.96022448 0.25001878 0.31829631] [0.03977552 0.25001878 0.18170369] [0.77520869 0.1309397 0.63873755] [0.22479131 0.1309397 0.86126245] [0.27520869 0.6309397 0.63873755] [0.72479131 0.6309397 0.86126245] [0.22479131 0.8690603 0.36126245] [0.77520869 0.8690603 0.13873755] [0.72479131 0.3690603 0.36126245] [0.27520869 0.3690603 0.13873755] [0.25514477 0.76744675 0.75344666] [0.74485523 0.76744675 0.74655334] [0.75514477 0.26744675 0.75344666] [0.24485523 0.26744675 0.74655334] [0.74485523 0.23255325 0.24655334] [0.25514477 0.23255325 0.25344666] [0.24485523 0.73255325 0.24655334] [0.75514477 0.73255325 0.25344666] [0.6742401 0.23024627 0.88060448] [0.3257599 0.23024627 0.61939552] [0.1742401 0.73024627 0.88060448] [0.8257599 0.73024627 0.61939552] [0.3257599 0.76975373 0.11939552] [0.6742401 0.76975373 0.38060448] [0.8257599 0.26975373 0.11939552] [0.1742401 0.26975373 0.38060448] [0.69451907 0.09452768 0.76486043] [0.30548093 0.09452768 0.73513957] [0.19451907 0.59452768 0.76486043] [0.80548093 0.59452768 0.73513957] [0.30548093 0.90547232 0.23513957] [0.69451907 0.90547232 0.26486043] [0.80548093 0.40547232 0.23513957] [0.19451907 0.40547232 0.26486043] [0.55106546 0.10145601 0.60324394] [0.44893454 0.10145601 0.89675606] [0.05106546 0.60145601 0.60324394] [0.94893454 0.60145601 0.89675606] [0.44893454 0.89854399 0.39675606] [0.55106546 0.89854399 0.10324394] [0.94893454 0.39854399 0.39675606] [0.05106546 0.39854399 0.10324394] [0.23140272 0.88057038 0.59977182] [0.76859728 0.88057038 0.90022818] [0.73140272 0.38057038 0.59977182] [0.26859728 0.38057038 0.90022818] [0.76859728 0.11942962 0.40022818] [0.23140272 0.11942962 0.09977182] [0.26859728 0.61942962 0.40022818] [0.73140272 0.61942962 0.09977182] [0.53704408 0.7417477 0.81289732] [0.46295592 0.7417477 0.68710268] [0.03704408 0.2417477 0.81289732] [0.96295592 0.2417477 0.68710268] [0.46295592 0.2582523 0.18710268] [0.53704408 0.2582523 0.31289732] [0.96295592 0.7582523 0.18710268] [0.03704408 0.7582523 0.31289732] [0.47592587 0.65188014 0.49560635] [0.52407413 0.65188014 0.00439365] [0.97592587 0.15188014 0.49560635] [0.02407413 0.15188014 0.00439365] [0.52407413 0.34811986 0.50439365] [0.47592587 0.34811986 0.99560635] [0.02407413 0.84811986 0.50439365] [0.97592587 0.84811986 0.99560635] [0.6041105 0.67475858 0.67665392] [0.3958895 0.67475858 0.82334608] [0.1041105 0.17475858 0.67665392] [0.8958895 0.17475858 0.82334608] [0.3958895 0.32524142 0.32334608] [0.6041105 0.32524142 0.17665392] [0.8958895 0.82524142 0.32334608] [0.1041105 0.82524142 0.17665392] [0.56561403 0.60960977 0.49247895] [0.43438597 0.60960977 0.00752105] [0.06561403 0.10960977 0.49247895] [0.93438597 0.10960977 0.00752105] [0.43438597 0.39039023 0.50752105] [0.56561403 0.39039023 0.99247895] [0.93438597 0.89039023 0.50752105] [0.06561403 0.89039023 0.99247895] [0.44992629 0.89270267 0.63804277] [0.55007371 0.89270267 0.86195723] [0.94992629 0.39270267 0.63804277] [0.05007371 0.39270267 0.86195723] [0.55007371 0.10729733 0.36195723] [0.44992629 0.10729733 0.13804277] [0.05007371 0.60729733 0.36195723] [0.94992629 0.60729733 0.13804277] [0.66827516 0.78313108 0.62164853] [0.33172484 0.78313108 0.87835147] [0.16827516 0.28313108 0.62164853] [0.83172484 0.28313108 0.87835147] [0.33172484 0.21686892 0.37835147] [0.66827516 0.21686892 0.12164853] [0.83172484 0.71686892 0.37835147] [0.16827516 0.71686892 0.12164853] [0.63249506 0.90878752 0.73761006] [0.36750494 0.90878752 0.76238994] [0.13249506 0.40878752 0.73761006] [0.86750494 0.40878752 0.76238994] [0.36750494 0.09121248 0.26238994] [0.63249506 0.09121248 0.23761006] [0.86750494 0.59121248 0.26238994] [0.13249506 0.59121248 0.23761006] [0.63700819 0.03956977 0.60562323] [0.36299181 0.03956977 0.89437677] [0.13700819 0.53956977 0.60562323] [0.86299181 0.53956977 0.89437677] [0.36299181 0.96043023 0.39437677] [0.63700819 0.96043023 0.10562323] [0.86299181 0.46043023 0.39437677] [0.13700819 0.46043023 0.10562323]] cellpar = Cell([[25.790692531420582, 3.90764586091147e-20, -0.10172291722755197], [2.5827394207003373e-20, 15.361927244967507, -2.615516476380836e-18], [0.7166950694638718, -1.6936936421474009e-18, 10.04645238382835]]) forces = [[ 3.53447658e-30 2.85860356e-09 -4.86699849e-28] [ 4.38202636e-30 2.85860356e-09 -4.92648805e-28] [-4.52336954e-30 -2.85860356e-09 4.90667491e-28] [-8.62079385e-30 -2.85860356e-09 4.86719910e-28] [-8.67414925e-09 -3.60680038e-09 1.34968974e-09] [ 8.67414925e-09 -3.60680038e-09 -1.34968974e-09] [-8.67414925e-09 -3.60680038e-09 1.34968974e-09] [ 8.67414925e-09 -3.60680038e-09 -1.34968974e-09] [ 8.67414925e-09 3.60680038e-09 -1.34968974e-09] [-8.67414925e-09 3.60680038e-09 1.34968974e-09] [ 8.67414925e-09 3.60680038e-09 -1.34968974e-09] [-8.67414925e-09 3.60680038e-09 1.34968974e-09] [ 2.42323709e-09 5.42283092e-09 7.62786806e-10] [-2.42323709e-09 5.42283092e-09 -7.62786806e-10] [ 2.42323709e-09 5.42283092e-09 7.62786806e-10] [-2.42323709e-09 5.42283092e-09 -7.62786806e-10] [-2.42323709e-09 -5.42283092e-09 -7.62786806e-10] [ 2.42323709e-09 -5.42283092e-09 7.62786806e-10] [-2.42323709e-09 -5.42283092e-09 -7.62786806e-10] [ 2.42323709e-09 -5.42283092e-09 7.62786806e-10] [-6.31506063e-10 6.81905592e-09 1.08977265e-09] [ 6.31506063e-10 6.81905592e-09 -1.08977265e-09] [-6.31506063e-10 6.81905592e-09 1.08977265e-09] [ 6.31506063e-10 6.81905592e-09 -1.08977265e-09] [ 6.31506063e-10 -6.81905592e-09 -1.08977265e-09] [-6.31506063e-10 -6.81905592e-09 1.08977265e-09] [ 6.31506063e-10 -6.81905592e-09 -1.08977265e-09] [-6.31506063e-10 -6.81905592e-09 1.08977265e-09] [ 3.54292928e-09 2.91663233e-09 -9.31031359e-10] [-3.54292928e-09 2.91663233e-09 9.31031359e-10] [ 3.54292928e-09 2.91663233e-09 -9.31031359e-10] [-3.54292928e-09 2.91663233e-09 9.31031359e-10] [-3.54292928e-09 -2.91663233e-09 9.31031359e-10] [ 3.54292928e-09 -2.91663233e-09 -9.31031359e-10] [-3.54292928e-09 -2.91663233e-09 9.31031359e-10] [ 3.54292928e-09 -2.91663233e-09 -9.31031359e-10] [ 1.68931259e-09 4.90695068e-09 -2.88416804e-09] [-1.68931259e-09 4.90695068e-09 2.88416804e-09] [ 1.68931259e-09 4.90695068e-09 -2.88416804e-09] [-1.68931259e-09 4.90695068e-09 2.88416804e-09] [-1.68931259e-09 -4.90695068e-09 2.88416804e-09] [ 1.68931259e-09 -4.90695068e-09 -2.88416804e-09] [-1.68931259e-09 -4.90695068e-09 2.88416804e-09] [ 1.68931259e-09 -4.90695068e-09 -2.88416804e-09] [ 5.06833275e-10 4.17932466e-09 -7.42460801e-10] [-5.06833275e-10 4.17932466e-09 7.42460801e-10] [ 5.06833275e-10 4.17932466e-09 -7.42460801e-10] [-5.06833275e-10 4.17932466e-09 7.42460801e-10] [-5.06833275e-10 -4.17932466e-09 7.42460801e-10] [ 5.06833275e-10 -4.17932466e-09 -7.42460801e-10] [-5.06833275e-10 -4.17932466e-09 7.42460801e-10] [ 5.06833275e-10 -4.17932466e-09 -7.42460801e-10] [-5.40480168e-09 -2.32893299e-09 -1.58524394e-09] [ 5.40480168e-09 -2.32893299e-09 1.58524394e-09] [-5.40480168e-09 -2.32893299e-09 -1.58524394e-09] [ 5.40480168e-09 -2.32893299e-09 1.58524394e-09] [ 5.40480168e-09 2.32893299e-09 1.58524394e-09] [-5.40480168e-09 2.32893299e-09 -1.58524394e-09] [ 5.40480168e-09 2.32893299e-09 1.58524394e-09] [-5.40480168e-09 2.32893299e-09 -1.58524394e-09] [ 3.93383282e-09 -2.16128437e-09 -9.00367128e-10] [-3.93383282e-09 -2.16128437e-09 9.00367128e-10] [ 3.93383282e-09 -2.16128437e-09 -9.00367128e-10] [-3.93383282e-09 -2.16128437e-09 9.00367128e-10] [-3.93383282e-09 2.16128437e-09 9.00367128e-10] [ 3.93383282e-09 2.16128437e-09 -9.00367128e-10] [-3.93383282e-09 2.16128437e-09 9.00367128e-10] [ 3.93383282e-09 2.16128437e-09 -9.00367128e-10] [ 1.14153027e-09 5.34107962e-09 -4.32772571e-09] [-1.14153027e-09 5.34107962e-09 4.32772571e-09] [ 1.14153027e-09 5.34107962e-09 -4.32772571e-09] [-1.14153027e-09 5.34107962e-09 4.32772571e-09] [-1.14153027e-09 -5.34107962e-09 4.32772571e-09] [ 1.14153027e-09 -5.34107962e-09 -4.32772571e-09] [-1.14153027e-09 -5.34107962e-09 4.32772571e-09] [ 1.14153027e-09 -5.34107962e-09 -4.32772571e-09] [-1.54848843e-09 -3.76381218e-11 4.08885513e-09] [ 1.54848843e-09 -3.76381218e-11 -4.08885513e-09] [-1.54848843e-09 -3.76381218e-11 4.08885513e-09] [ 1.54848843e-09 -3.76381218e-11 -4.08885513e-09] [ 1.54848843e-09 3.76381218e-11 -4.08885513e-09] [-1.54848843e-09 3.76381218e-11 4.08885513e-09] [ 1.54848843e-09 3.76381218e-11 -4.08885513e-09] [-1.54848843e-09 3.76381218e-11 4.08885513e-09] [ 4.42310276e-09 6.83917447e-10 1.40132168e-09] [-4.42310276e-09 6.83917447e-10 -1.40132168e-09] [ 4.42310276e-09 6.83917447e-10 1.40132168e-09] [-4.42310276e-09 6.83917447e-10 -1.40132168e-09] [-4.42310276e-09 -6.83917447e-10 -1.40132168e-09] [ 4.42310276e-09 -6.83917447e-10 1.40132168e-09] [-4.42310276e-09 -6.83917447e-10 -1.40132168e-09] [ 4.42310276e-09 -6.83917447e-10 1.40132168e-09] [-6.98772891e-09 -4.44323575e-09 2.94416646e-09] [ 6.98772891e-09 -4.44323575e-09 -2.94416646e-09] [-6.98772891e-09 -4.44323575e-09 2.94416646e-09] [ 6.98772891e-09 -4.44323575e-09 -2.94416646e-09] [ 6.98772891e-09 4.44323575e-09 -2.94416646e-09] [-6.98772891e-09 4.44323575e-09 2.94416646e-09] [ 6.98772891e-09 4.44323575e-09 -2.94416646e-09] [-6.98772891e-09 4.44323575e-09 2.94416646e-09] [-3.72309137e-09 -3.12180020e-09 5.66365835e-09] [ 3.72309137e-09 -3.12180020e-09 -5.66365835e-09] [-3.72309137e-09 -3.12180020e-09 5.66365835e-09] [ 3.72309137e-09 -3.12180020e-09 -5.66365835e-09] [ 3.72309137e-09 3.12180020e-09 -5.66365835e-09] [-3.72309137e-09 3.12180020e-09 5.66365835e-09] [ 3.72309137e-09 3.12180020e-09 -5.66365835e-09] [-3.72309137e-09 3.12180020e-09 5.66365835e-09] [ 1.34029263e-09 -8.48296152e-09 -2.39112862e-09] [-1.34029263e-09 -8.48296152e-09 2.39112862e-09] [ 1.34029263e-09 -8.48296152e-09 -2.39112862e-09] [-1.34029263e-09 -8.48296152e-09 2.39112862e-09] [-1.34029263e-09 8.48296152e-09 2.39112862e-09] [ 1.34029263e-09 8.48296152e-09 -2.39112862e-09] [-1.34029263e-09 8.48296152e-09 2.39112862e-09] [ 1.34029263e-09 8.48296152e-09 -2.39112862e-09] [-3.13625674e-09 2.45472446e-09 2.64637049e-09] [ 3.13625674e-09 2.45472446e-09 -2.64637049e-09] [-3.13625674e-09 2.45472446e-09 2.64637049e-09] [ 3.13625674e-09 2.45472446e-09 -2.64637049e-09] [ 3.13625674e-09 -2.45472446e-09 -2.64637049e-09] [-3.13625674e-09 -2.45472446e-09 2.64637049e-09] [ 3.13625674e-09 -2.45472446e-09 -2.64637049e-09] [-3.13625674e-09 -2.45472446e-09 2.64637049e-09] [ 3.80798955e-09 1.11084657e-09 -1.04374100e-10] [-3.80798955e-09 1.11084657e-09 1.04374100e-10] [ 3.80798955e-09 1.11084657e-09 -1.04374100e-10] [-3.80798955e-09 1.11084657e-09 1.04374100e-10] [-3.80798955e-09 -1.11084657e-09 1.04374100e-10] [ 3.80798955e-09 -1.11084657e-09 -1.04374100e-10] [-3.80798955e-09 -1.11084657e-09 1.04374100e-10] [ 3.80798955e-09 -1.11084657e-09 -1.04374100e-10] [-3.96143954e-09 -2.82050479e-09 3.30460735e-10] [ 3.96143954e-09 -2.82050479e-09 -3.30460735e-10] [-3.96143954e-09 -2.82050479e-09 3.30460735e-10] [ 3.96143954e-09 -2.82050479e-09 -3.30460735e-10] [ 3.96143954e-09 2.82050479e-09 -3.30460735e-10] [-3.96143954e-09 2.82050479e-09 3.30460735e-10] [ 3.96143954e-09 2.82050479e-09 -3.30460735e-10] [-3.96143954e-09 2.82050479e-09 3.30460735e-10] [-7.52519935e-10 -2.36552922e-09 -4.70331880e-09] [ 7.52519935e-10 -2.36552922e-09 4.70331880e-09] [-7.52519935e-10 -2.36552922e-09 -4.70331880e-09] [ 7.52519935e-10 -2.36552922e-09 4.70331880e-09] [ 7.52519935e-10 2.36552922e-09 4.70331880e-09] [-7.52519935e-10 2.36552922e-09 -4.70331880e-09] [ 7.52519935e-10 2.36552922e-09 4.70331880e-09] [-7.52519935e-10 2.36552922e-09 -4.70331880e-09] [ 5.28682389e-09 -1.87238729e-09 -1.28775823e-10] [-5.28682389e-09 -1.87238729e-09 1.28775823e-10] [ 5.28682389e-09 -1.87238729e-09 -1.28775823e-10] [-5.28682389e-09 -1.87238729e-09 1.28775823e-10] [-5.28682389e-09 1.87238729e-09 1.28775823e-10] [ 5.28682389e-09 1.87238729e-09 -1.28775823e-10] [-5.28682389e-09 1.87238729e-09 1.28775823e-10] [ 5.28682389e-09 1.87238729e-09 -1.28775823e-10] [ 5.77036124e-09 -1.63913312e-09 -2.60948721e-09] [-5.77036124e-09 -1.63913312e-09 2.60948721e-09] [ 5.77036124e-09 -1.63913312e-09 -2.60948721e-09] [-5.77036124e-09 -1.63913312e-09 2.60948721e-09] [-5.77036124e-09 1.63913312e-09 2.60948721e-09] [ 5.77036124e-09 1.63913312e-09 -2.60948721e-09] [-5.77036124e-09 1.63913312e-09 2.60948721e-09] [ 5.77036124e-09 1.63913312e-09 -2.60948721e-09]] stress = [ 8.80543541e-12 1.44741273e-11 -1.51383139e-11 -2.19805202e-27 -4.22606163e-12 -6.13623523e-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