element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B5C_mC54_8_3a3b_9a3b_3a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', '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: ['12.4033', '0.57759628', '0.9657188', '133.753', '0.031650806', '0.32071133', '0.95983675', '0.67801923', '0.51343087', '0.0096214455', '0.30149763', '0.45131852', '0.0029943997', '0.50513678', '0.91803675', '0.063256047', '0.64162026', '0.27463756', '0.87194075', '0.81133456', '0.69049868', '0.52955215', '0.76655934', '0.14870021', '0.26134485', '0.89145177', '0.34970353', '0.71183554', '0.43069994', '0.64531127', '0.56161965', '0.34066414', '0.00018156839', '0.99974051', '0.75645761', '0.24119291', '0.012256696', '0.80375968', '0.77409786', '0.31855953', '0.19739195', '0.23939895', '0.67601528', '0.60310106', '0.68778974', '0.058897812', '0.95774636', '0.31250488', '0.28009789', '0.038285454', '0.31240887', '0.71292727'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.1650806e-02 0.0000000e+00 3.2071133e-01] [9.5983675e-01 0.0000000e+00 6.7801923e-01] [5.1343087e-01 0.0000000e+00 9.6214455e-03] [7.5645761e-01 2.4119291e-01 1.2256696e-02] [8.0375968e-01 7.7409786e-01 3.1855953e-01] [1.9739195e-01 2.3939895e-01 6.7601528e-01] [3.0149763e-01 0.0000000e+00 4.5131852e-01] [2.9943997e-03 0.0000000e+00 5.0513678e-01] [9.1803675e-01 0.0000000e+00 6.3256047e-02] [6.4162026e-01 0.0000000e+00 2.7463756e-01] [8.7194075e-01 0.0000000e+00 8.1133456e-01] [6.9049868e-01 0.0000000e+00 5.2955215e-01] [7.6655934e-01 0.0000000e+00 1.4870021e-01] [2.6134485e-01 0.0000000e+00 8.9145177e-01] [3.4970353e-01 0.0000000e+00 7.1183554e-01] [6.0310106e-01 6.8778974e-01 5.8897812e-02] [9.5774636e-01 3.1250488e-01 2.8009789e-01] [3.8285454e-02 3.1240887e-01 7.1292727e-01] [4.3069994e-01 0.0000000e+00 6.4531127e-01] [5.6161965e-01 0.0000000e+00 3.4066414e-01] [1.8156839e-04 0.0000000e+00 9.9974051e-01]] spacegroup = 8 cell = [[12.4033, 0, 0], [0, 7.1641, 0], [-8.2834655684532, 0, 8.6521140645654]] ========================================= Step Time Energy fmax BFGS: 0 11:13:47 -610.953572 4.656651 BFGS: 1 11:13:47 -614.050393 1.558829 BFGS: 2 11:13:48 -614.474393 0.437854 BFGS: 3 11:13:48 -614.499692 0.411819 BFGS: 4 11:13:48 -614.541200 0.369641 BFGS: 5 11:13:49 -614.570717 0.342141 BFGS: 6 11:13:49 -614.596055 0.322976 BFGS: 7 11:13:50 -614.613360 0.314025 BFGS: 8 11:13:51 -614.632164 0.301753 BFGS: 9 11:13:51 -614.655973 0.281522 BFGS: 10 11:13:52 -614.680840 0.309028 BFGS: 11 11:13:52 -614.703400 0.276724 BFGS: 12 11:13:52 -614.725556 0.205154 BFGS: 13 11:13:53 -614.742385 0.200596 BFGS: 14 11:13:53 -614.759187 0.209578 BFGS: 15 11:13:54 -614.775207 0.203102 BFGS: 16 11:13:54 -614.790842 0.184420 BFGS: 17 11:13:54 -614.804428 0.174300 BFGS: 18 11:13:54 -614.815464 0.163713 BFGS: 19 11:13:55 -614.826039 0.142537 BFGS: 20 11:13:55 -614.837644 0.141648 BFGS: 21 11:13:55 -614.849603 0.203805 BFGS: 22 11:13:55 -614.865217 0.230384 BFGS: 23 11:13:56 -614.883086 0.285489 BFGS: 24 11:13:56 -614.902391 0.371501 BFGS: 25 11:13:56 -614.919677 0.394650 BFGS: 26 11:13:56 -614.949015 0.425117 BFGS: 27 11:13:57 -614.983956 0.601212 BFGS: 28 11:13:57 -615.027983 0.719945 BFGS: 29 11:13:57 -615.077975 0.794206 BFGS: 30 11:13:57 -615.137206 0.828251 BFGS: 31 11:13:57 -615.204528 0.818504 BFGS: 32 11:13:58 -615.272394 0.763797 BFGS: 33 11:13:58 -615.335717 0.671371 BFGS: 34 11:13:58 -615.387958 0.561405 BFGS: 35 11:13:59 -615.436797 0.434275 BFGS: 36 11:13:59 -615.478558 0.332695 BFGS: 37 11:13:59 -615.518997 0.339827 BFGS: 38 11:13:59 -615.549923 0.328170 BFGS: 39 11:14:00 -615.577645 0.355669 BFGS: 40 11:14:00 -615.604583 0.343668 BFGS: 41 11:14:00 -615.635831 0.399593 BFGS: 42 11:14:00 -615.672362 0.426932 BFGS: 43 11:14:01 -615.711096 0.446311 BFGS: 44 11:14:01 -615.751537 0.436121 BFGS: 45 11:14:01 -615.791142 0.404836 BFGS: 46 11:14:02 -615.827742 0.358719 BFGS: 47 11:14:02 -615.863402 0.317416 BFGS: 48 11:14:02 -615.897154 0.310608 BFGS: 49 11:14:03 -615.930368 0.302975 BFGS: 50 11:14:03 -615.958868 0.294416 BFGS: 51 11:14:03 -615.985191 0.285246 BFGS: 52 11:14:03 -616.010292 0.275524 BFGS: 53 11:14:04 -616.035554 0.265671 BFGS: 54 11:14:04 -616.059553 0.255691 BFGS: 55 11:14:04 -616.083570 0.247668 BFGS: 56 11:14:05 -616.107246 0.257828 BFGS: 57 11:14:05 -616.133061 0.255213 BFGS: 58 11:14:06 -616.155920 0.231722 BFGS: 59 11:14:06 -616.176393 0.210215 BFGS: 60 11:14:06 -616.201470 0.218137 BFGS: 61 11:14:07 -616.218541 0.234835 BFGS: 62 11:14:07 -616.240043 0.257670 BFGS: 63 11:14:08 -616.259064 0.259315 BFGS: 64 11:14:08 -616.283178 0.243687 BFGS: 65 11:14:08 -616.307798 0.228849 BFGS: 66 11:14:09 -616.330829 0.268738 BFGS: 67 11:14:10 -616.350828 0.283988 BFGS: 68 11:14:11 -616.369648 0.269102 BFGS: 69 11:14:11 -616.385353 0.226334 BFGS: 70 11:14:12 -616.398010 0.181759 BFGS: 71 11:14:13 -616.413657 0.187162 BFGS: 72 11:14:14 -616.427330 0.178530 BFGS: 73 11:14:14 -616.442150 0.161652 BFGS: 74 11:14:15 -616.455204 0.175388 BFGS: 75 11:14:16 -616.467435 0.173104 BFGS: 76 11:14:17 -616.479509 0.144534 BFGS: 77 11:14:18 -616.488612 0.152108 BFGS: 78 11:14:18 -616.498690 0.174236 BFGS: 79 11:14:19 -616.505481 0.136968 BFGS: 80 11:14:20 -616.514027 0.166049 BFGS: 81 11:14:20 -616.521254 0.185282 BFGS: 82 11:14:21 -616.527287 0.161239 BFGS: 83 11:14:21 -616.532858 0.113055 BFGS: 84 11:14:22 -616.536338 0.107940 BFGS: 85 11:14:22 -616.539265 0.076128 BFGS: 86 11:14:23 -616.541642 0.068546 BFGS: 87 11:14:23 -616.543954 0.065498 BFGS: 88 11:14:23 -616.546756 0.078097 BFGS: 89 11:14:24 -616.549123 0.079929 BFGS: 90 11:14:24 -616.551436 0.067598 BFGS: 91 11:14:24 -616.553104 0.065781 BFGS: 92 11:14:25 -616.554932 0.063232 BFGS: 93 11:14:25 -616.555652 0.062479 BFGS: 94 11:14:25 -616.557414 0.067189 BFGS: 95 11:14:25 -616.558668 0.065286 BFGS: 96 11:14:26 -616.559934 0.066583 BFGS: 97 11:14:26 -616.562039 0.067145 BFGS: 98 11:14:26 -616.564702 0.089127 BFGS: 99 11:14:26 -616.567445 0.096521 BFGS: 100 11:14:27 -616.570710 0.079488 BFGS: 101 11:14:27 -616.573546 0.059398 BFGS: 102 11:14:27 -616.576177 0.052159 BFGS: 103 11:14:28 -616.577613 0.059237 BFGS: 104 11:14:28 -616.579238 0.062217 BFGS: 105 11:14:28 -616.581153 0.070674 BFGS: 106 11:14:29 -616.583671 0.073826 BFGS: 107 11:14:29 -616.586019 0.078145 BFGS: 108 11:14:29 -616.586745 0.064701 BFGS: 109 11:14:30 -616.587638 0.057484 BFGS: 110 11:14:31 -616.589082 0.074501 BFGS: 111 11:14:31 -616.590471 0.071367 BFGS: 112 11:14:32 -616.592321 0.047029 BFGS: 113 11:14:32 -616.593173 0.030200 BFGS: 114 11:14:33 -616.593615 0.022978 BFGS: 115 11:14:33 -616.593823 0.020594 BFGS: 116 11:14:34 -616.593403 0.018725 BFGS: 117 11:14:34 -616.593490 0.015150 BFGS: 118 11:14:35 -616.593567 0.013888 BFGS: 119 11:14:35 -616.592962 0.013946 BFGS: 120 11:14:35 -616.593031 0.014280 BFGS: 121 11:14:35 -616.593096 0.013299 BFGS: 122 11:14:35 -616.593167 0.012886 BFGS: 123 11:14:35 -616.593893 0.011601 BFGS: 124 11:14:35 -616.593927 0.010962 BFGS: 125 11:14:36 -616.593977 0.010717 BFGS: 126 11:14:36 -616.593317 0.010982 BFGS: 127 11:14:36 -616.593374 0.013673 BFGS: 128 11:14:36 -616.593419 0.014879 BFGS: 129 11:14:37 -616.593483 0.015233 BFGS: 130 11:14:37 -616.594129 0.015136 BFGS: 131 11:14:37 -616.594235 0.012292 BFGS: 132 11:14:37 -616.594308 0.010398 BFGS: 133 11:14:38 -616.594376 0.010636 BFGS: 134 11:14:39 -616.594454 0.009819 BFGS: 135 11:14:40 -616.594250 0.009969 BFGS: 136 11:14:41 -616.594284 0.007906 BFGS: 137 11:14:42 -616.594323 0.006160 BFGS: 138 11:14:43 -616.594348 0.005489 BFGS: 139 11:14:44 -616.594368 0.004533 BFGS: 140 11:14:44 -616.594367 0.003383 BFGS: 141 11:14:45 -616.594359 0.002519 BFGS: 142 11:14:45 -616.594365 0.002250 BFGS: 143 11:14:46 -616.594359 0.002005 BFGS: 144 11:14:46 -616.594358 0.001407 BFGS: 145 11:14:46 -616.594352 0.001432 BFGS: 146 11:14:46 -616.594354 0.001478 BFGS: 147 11:14:46 -616.594353 0.001517 BFGS: 148 11:14:46 -616.594359 0.001550 BFGS: 149 11:14:47 -616.594357 0.001562 BFGS: 150 11:14:47 -616.594360 0.001544 BFGS: 151 11:14:47 -616.594347 0.001482 BFGS: 152 11:14:47 -616.594349 0.001388 BFGS: 153 11:14:47 -616.594348 0.001256 BFGS: 154 11:14:47 -616.594356 0.001303 BFGS: 155 11:14:47 -616.594359 0.001520 BFGS: 156 11:14:47 -616.594362 0.002045 BFGS: 157 11:14:47 -616.594371 0.002151 BFGS: 158 11:14:48 -616.594369 0.001468 BFGS: 159 11:14:48 -616.594368 0.001002 BFGS: 160 11:14:48 -616.594370 0.000853 BFGS: 161 11:14:48 -616.594371 0.001140 BFGS: 162 11:14:48 -616.594365 0.001095 BFGS: 163 11:14:48 -616.594372 0.000557 BFGS: 164 11:14:48 -616.594365 0.000373 BFGS: 165 11:14:48 -616.594368 0.000274 BFGS: 166 11:14:49 -616.594373 0.000340 BFGS: 167 11:14:49 -616.594365 0.000310 BFGS: 168 11:14:49 -616.594364 0.000229 BFGS: 169 11:14:49 -616.594368 0.000135 BFGS: 170 11:14:49 -616.594368 0.000112 BFGS: 171 11:14:49 -616.594365 0.000103 BFGS: 172 11:14:49 -616.594370 0.000088 BFGS: 173 11:14:49 -616.594368 0.000052 BFGS: 174 11:14:50 -616.594372 0.000048 BFGS: 175 11:14:50 -616.594365 0.000034 BFGS: 176 11:14:50 -616.594371 0.000040 BFGS: 177 11:14:50 -616.594370 0.000032 BFGS: 178 11:14:50 -616.594367 0.000036 BFGS: 179 11:14:50 -616.594364 0.000024 BFGS: 180 11:14:50 -616.594366 0.000015 BFGS: 181 11:14:51 -616.594370 0.000013 BFGS: 182 11:14:51 -616.594359 0.000013 BFGS: 183 11:14:51 -616.594366 0.000012 BFGS: 184 11:14:51 -616.594369 0.000008 BFGS: 185 11:14:51 -616.594369 0.000005 BFGS: 186 11:14:51 -616.594368 0.000004 BFGS: 187 11:14:52 -616.594370 0.000003 BFGS: 188 11:14:52 -616.594371 0.000002 BFGS: 189 11:14:52 -616.594368 0.000002 BFGS: 190 11:14:52 -616.594374 0.000002 BFGS: 191 11:14:52 -616.594367 0.000001 BFGS: 192 11:14:52 -616.594370 0.000001 BFGS: 193 11:14:53 -616.594364 0.000001 BFGS: 194 11:14:54 -616.594366 0.000001 BFGS: 195 11:14:55 -616.594364 0.000001 BFGS: 196 11:14:56 -616.594362 0.000001 BFGS: 197 11:14:58 -616.594367 0.000001 BFGS: 198 11:14:59 -616.594366 0.000001 BFGS: 199 11:15:00 -616.594368 0.000000 BFGS: 200 11:15:00 -616.594365 0.000001 BFGS: 201 11:15:01 -616.594365 0.000000 BFGS: 202 11:15:02 -616.594364 0.000001 BFGS: 203 11:15:03 -616.594365 0.000000 BFGS: 204 11:15:03 -616.594364 0.000001 BFGS: 205 11:15:03 -616.594366 0.000000 BFGS: 206 11:15:03 -616.594363 0.000001 BFGS: 207 11:15:04 -616.594366 0.000000 BFGS: 208 11:15:04 -616.594368 0.000000 BFGS: 209 11:15:04 -616.594368 0.000000 BFGS: 210 11:15:04 -616.594365 0.000000 BFGS: 211 11:15:05 -616.594367 0.000001 BFGS: 212 11:15:06 -616.594364 0.000001 BFGS: 213 11:15:07 -616.594369 0.000000 BFGS: 214 11:15:07 -616.594364 0.000000 BFGS: 215 11:15:08 -616.594364 0.000000 BFGS: 216 11:15:08 -616.594365 0.000000 BFGS: 217 11:15:09 -616.594367 0.000000 BFGS: 218 11:15:09 -616.594364 0.000000 BFGS: 219 11:15:10 -616.594363 0.000000 BFGS: 220 11:15:10 -616.594364 0.000001 BFGS: 221 11:15:10 -616.594366 0.000000 BFGS: 222 11:15:11 -616.594366 0.000001 BFGS: 223 11:15:11 -616.594367 0.000000 BFGS: 224 11:15:11 -616.594365 0.000002 BFGS: 225 11:15:11 -616.594366 0.000001 BFGS: 226 11:15:11 -616.594363 0.000001 BFGS: 227 11:15:11 -616.594365 0.000000 BFGS: 228 11:15:11 -616.594366 0.000001 BFGS: 229 11:15:11 -616.594363 0.000000 BFGS: 230 11:15:11 -616.594365 0.000001 BFGS: 231 11:15:11 -616.594365 0.000000 BFGS: 232 11:15:11 -616.594365 0.000001 BFGS: 233 11:15:11 -616.594364 0.000000 BFGS: 234 11:15:12 -616.594367 0.000000 BFGS: 235 11:15:12 -616.594365 0.000000 BFGS: 236 11:15:12 -616.594364 0.000001 BFGS: 237 11:15:12 -616.594364 0.000000 BFGS: 238 11:15:12 -616.594365 0.000001 BFGS: 239 11:15:12 -616.594362 0.000000 BFGS: 240 11:15:12 -616.594363 0.000001 BFGS: 241 11:15:12 -616.594365 0.000000 BFGS: 242 11:15:12 -616.594365 0.000001 BFGS: 243 11:15:12 -616.594365 0.000000 BFGS: 244 11:15:13 -616.594363 0.000000 BFGS: 245 11:15:13 -616.594365 0.000000 BFGS: 246 11:15:15 -616.594364 0.000000 BFGS: 247 11:15:16 -616.594362 0.000000 BFGS: 248 11:15:17 -616.594363 0.000000 BFGS: 249 11:15:17 -616.594361 0.000000 BFGS: 250 11:15:18 -616.594363 0.000000 BFGS: 251 11:15:19 -616.594363 0.000000 BFGS: 252 11:15:19 -616.594363 0.000000 BFGS: 253 11:15:19 -616.594362 0.000000 BFGS: 254 11:15:19 -616.594362 0.000000 BFGS: 255 11:15:19 -616.594363 0.000000 BFGS: 256 11:15:20 -616.594363 0.000000 BFGS: 257 11:15:21 -616.594363 0.000000 BFGS: 258 11:15:22 -616.594363 0.000000 BFGS: 259 11:15:23 -616.594362 0.000000 BFGS: 260 11:15:23 -616.594365 0.000000 BFGS: 261 11:15:23 -616.594361 0.000000 BFGS: 262 11:15:23 -616.594364 0.000000 BFGS: 263 11:15:24 -616.594362 0.000000 BFGS: 264 11:15:24 -616.594363 0.000000 BFGS: 265 11:15:25 -616.594360 0.000000 BFGS: 266 11:15:25 -616.594361 0.000000 BFGS: 267 11:15:25 -616.594364 0.000000 BFGS: 268 11:15:26 -616.594363 0.000000 BFGS: 269 11:15:26 -616.594363 0.000000 BFGS: 270 11:15:27 -616.594363 0.000000 BFGS: 271 11:15:27 -616.594362 0.000000 BFGS: 272 11:15:28 -616.594363 0.000000 BFGS: 273 11:15:28 -616.594363 0.000000 BFGS: 274 11:15:29 -616.594363 0.000000 BFGS: 275 11:15:29 -616.594363 0.000000 BFGS: 276 11:15:30 -616.594363 0.000000 BFGS: 277 11:15:31 -616.594361 0.000000 BFGS: 278 11:15:32 -616.594363 0.000000 BFGS: 279 11:15:32 -616.594362 0.000000 BFGS: 280 11:15:33 -616.594363 0.000000 BFGS: 281 11:15:33 -616.594363 0.000000 BFGS: 282 11:15:34 -616.594361 0.000000 BFGS: 283 11:15:34 -616.594365 0.000000 BFGS: 284 11:15:35 -616.594361 0.000000 BFGS: 285 11:15:36 -616.594365 0.000000 BFGS: 286 11:15:37 -616.594361 0.000000 BFGS: 287 11:15:37 -616.594365 0.000000 BFGS: 288 11:15:38 -616.594361 0.000000 BFGS: 289 11:15:39 -616.594362 0.000000 BFGS: 290 11:15:40 -616.594362 0.000000 BFGS: 291 11:15:41 -616.594364 0.000000 BFGS: 292 11:15:42 -616.594362 0.000000 BFGS: 293 11:15:43 -616.594363 0.000000 BFGS: 294 11:15:43 -616.594361 0.000000 BFGS: 295 11:15:44 -616.594364 0.000000 BFGS: 296 11:15:44 -616.594361 0.000000 BFGS: 297 11:15:45 -616.594364 0.000000 BFGS: 298 11:15:45 -616.594361 0.000000 BFGS: 299 11:15:46 -616.594364 0.000000 BFGS: 300 11:15:47 -616.594361 0.000000 BFGS: 301 11:15:47 -616.594364 0.000000 BFGS: 302 11:15:48 -616.594361 0.000000 BFGS: 303 11:15:48 -616.594364 0.000000 BFGS: 304 11:15:49 -616.594361 0.000000 BFGS: 305 11:15:50 -616.594365 0.000000 BFGS: 306 11:15:50 -616.594361 0.000000 BFGS: 307 11:15:51 -616.594363 0.000000 BFGS: 308 11:15:51 -616.594362 0.000000 BFGS: 309 11:15:52 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Maximum force component: 3.542287643801571e-07 eV/Angstrom Maximum stress component: 3.4566667077290735e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.63596247e-02 5.05066874e-34 3.54825223e-01] [5.36359625e-01 5.00000000e-01 3.54825223e-01] [9.83263096e-01 2.92407138e-33 7.19643347e-01] [4.83263096e-01 5.00000000e-01 7.19643347e-01] [5.04943678e-01 0.00000000e+00 9.65305117e-01] [4.94367822e-03 5.00000000e-01 9.65305117e-01] [7.69978834e-01 2.40902265e-01 6.11676196e-03] [7.69978834e-01 7.59097735e-01 6.11676196e-03] [2.69978834e-01 7.40902265e-01 6.11676196e-03] [2.69978834e-01 2.59097735e-01 6.11676196e-03] [7.80571884e-01 7.66736472e-01 2.96500217e-01] 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[2.66958858e-01 0.00000000e+00 8.77781824e-01] [7.66958858e-01 5.00000000e-01 8.77781824e-01] [2.93293686e-01 4.35952460e-33 6.23343024e-01] [7.93293686e-01 5.00000000e-01 6.23343024e-01] [5.61129487e-01 6.76499442e-01 9.86399590e-01] [5.61129487e-01 3.23500558e-01 9.86399590e-01] [6.11294874e-02 1.76499442e-01 9.86399590e-01] [6.11294874e-02 8.23500558e-01 9.86399590e-01] [9.70409192e-01 3.19528548e-01 2.98215519e-01] [9.70409192e-01 6.80471452e-01 2.98215519e-01] [4.70409192e-01 8.19528548e-01 2.98215519e-01] [4.70409192e-01 1.80471452e-01 2.98215519e-01] [2.99340488e-02 3.18580681e-01 7.32401998e-01] [2.99340488e-02 6.81419319e-01 7.32401998e-01] [5.29934049e-01 8.18580681e-01 7.32401998e-01] [5.29934049e-01 1.81419319e-01 7.32401998e-01] [4.32932024e-01 0.00000000e+00 6.39288214e-01] [9.32932024e-01 5.00000000e-01 6.39288214e-01] [5.68845171e-01 0.00000000e+00 3.51489514e-01] [6.88451711e-02 5.00000000e-01 3.51489514e-01] [3.60998460e-03 3.82787526e-33 9.71581444e-03] [5.03609985e-01 5.00000000e-01 9.71581444e-03]] cellpar = Cell([[12.497582469352771, -7.947041009142631e-19, 0.038557873212630954], [-4.707914908252295e-19, 7.245113632616085, -3.410430655045908e-18], [-8.314149647883506, -3.498805901974777e-18, 8.235598462581299]]) forces = [[ 1.17516309e-07 -5.22704123e-26 9.22522917e-08] [ 1.17516309e-07 -5.22704123e-26 9.22522917e-08] [-7.41018534e-08 -4.25316132e-26 9.66782474e-08] [-7.41018534e-08 -4.25316132e-26 9.66782474e-08] [-1.00745421e-07 1.00654189e-25 -1.93633559e-07] [-1.00745421e-07 1.00654189e-25 -1.93633559e-07] [ 6.62360030e-08 -2.90464259e-08 1.40237409e-08] [ 6.62360030e-08 2.90464259e-08 1.40237409e-08] [ 6.62360030e-08 -2.90464259e-08 1.40237409e-08] [ 6.62360030e-08 2.90464259e-08 1.40237409e-08] [ 4.18315968e-09 3.37707172e-09 1.68261069e-08] [ 4.18315968e-09 -3.37707172e-09 1.68261069e-08] [ 4.18315968e-09 3.37707172e-09 1.68261069e-08] [ 4.18315968e-09 -3.37707172e-09 1.68261069e-08] [ 2.40397487e-08 -1.96298526e-09 -1.64254198e-08] [ 2.40397487e-08 1.96298526e-09 -1.64254198e-08] [ 2.40397487e-08 -1.96298526e-09 -1.64254198e-08] [ 2.40397487e-08 1.96298526e-09 -1.64254198e-08] [ 1.42105234e-08 8.46334652e-26 -1.75411104e-07] [ 1.42105234e-08 8.46334652e-26 -1.75411104e-07] [-8.64150869e-08 -5.48527921e-26 1.23519706e-07] [-8.64150869e-08 -5.48527921e-26 1.23519706e-07] [ 2.30204857e-08 -7.05819931e-26 1.41847197e-07] [ 2.30204857e-08 -7.05819931e-26 1.41847197e-07] [ 2.87443964e-08 2.45607078e-26 -5.40398478e-08] [ 2.87443964e-08 2.45607078e-26 -5.40398478e-08] [-1.66628594e-08 4.34393921e-27 -6.78835869e-09] [-1.66628594e-08 4.34393921e-27 -6.78835869e-09] [-1.16531384e-07 2.60097793e-26 -3.85115228e-08] [-1.16531384e-07 2.60097793e-26 -3.85115228e-08] [ 1.23352962e-08 -5.32589930e-27 9.35367927e-09] [ 1.23352962e-08 -5.32589930e-27 9.35367927e-09] [ 1.07374827e-08 -3.08223596e-26 6.18558743e-08] [ 1.07374827e-08 -3.08223596e-26 6.18558743e-08] [ 5.09521903e-08 2.06122775e-27 -1.07167161e-08] [ 5.09521903e-08 2.06122775e-27 -1.07167161e-08] [-3.71606669e-08 -3.90783023e-08 1.82323765e-08] [-3.71606669e-08 3.90783023e-08 1.82323765e-08] [-3.71606669e-08 -3.90783023e-08 1.82323765e-08] [-3.71606669e-08 3.90783023e-08 1.82323765e-08] [ 2.23605717e-09 2.12845236e-08 -3.52832241e-08] [ 2.23605717e-09 -2.12845236e-08 -3.52832241e-08] [ 2.23605717e-09 2.12845236e-08 -3.52832241e-08] [ 2.23605717e-09 -2.12845236e-08 -3.52832241e-08] [ 5.78127871e-08 -9.88679206e-09 -5.53984604e-08] [ 5.78127871e-08 9.88679206e-09 -5.53984604e-08] [ 5.78127871e-08 -9.88679206e-09 -5.53984604e-08] [ 5.78127871e-08 9.88679206e-09 -5.53984604e-08] [-3.54228764e-07 -1.11999773e-25 2.74846160e-07] [-3.54228764e-07 -1.11999773e-25 2.74846160e-07] [-9.28794165e-09 -2.05814892e-26 4.33998616e-08] [-9.28794165e-09 -2.05814892e-26 4.33998616e-08] [ 2.65762451e-07 1.04697785e-25 -2.48602145e-07] [ 2.65762451e-07 1.04697785e-25 -2.48602145e-07]] stress = [ 9.50161798e-10 1.12608533e-09 3.45666671e-09 -1.65321039e-28 -1.80678796e-09 6.04693547e-29] energy per atom = -11.418414143062204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0