element(s): ['Fe', 'O'] AFLOW prototype label: A4B5_oC36_63_acf_c2f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9434', '3.3378746', '4.2834137', '0.50956762', '0.16601949', '0.73534895', '0.88700748', '0.643697', '0.45518827', '0.90462302', '0.35778378'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.50956762 0.25 ] [0. 0.73534895 0.88700748] [0. 0.16601949 0.25 ] [0. 0.643697 0.45518827] [0. 0.90462302 0.35778378]] spacegroup = 63 cell = [[2.9434, 0, 0], [0, 9.8247, 0], [0, 0, 12.6078]] ========================================= Step Time Energy fmax BFGS: 0 16:44:43 -325.476425 11.345650 BFGS: 1 16:44:44 -328.486885 11.338750 BFGS: 2 16:44:44 -330.901337 11.356110 BFGS: 3 16:44:44 -333.096350 11.371581 BFGS: 4 16:44:45 -335.146211 11.381757 BFGS: 5 16:44:45 -337.089024 11.389517 BFGS: 6 16:44:45 -338.952193 11.385604 BFGS: 7 16:44:46 -340.757242 11.373885 BFGS: 8 16:44:46 -342.518862 11.354801 BFGS: 9 16:44:46 -344.247867 11.327976 BFGS: 10 16:44:47 -345.949941 11.293635 BFGS: 11 16:44:48 -347.629931 11.253250 BFGS: 12 16:44:49 -349.291035 11.205001 BFGS: 13 16:44:50 -350.936303 11.150912 BFGS: 14 16:44:50 -352.568381 11.089590 BFGS: 15 16:44:51 -354.192316 11.020372 BFGS: 16 16:44:51 -355.804988 10.944653 BFGS: 17 16:44:52 -357.407843 10.863381 BFGS: 18 16:44:53 -359.002220 10.775429 BFGS: 19 16:44:53 -360.588962 10.685947 BFGS: 20 16:44:54 -362.168312 10.586325 BFGS: 21 16:44:55 -363.728502 10.482026 BFGS: 22 16:44:55 -365.262617 10.375613 BFGS: 23 16:44:56 -366.771173 10.263736 BFGS: 24 16:44:56 -368.254635 10.148480 BFGS: 25 16:44:57 -369.713478 10.030111 BFGS: 26 16:44:57 -371.148377 9.969789 BFGS: 27 16:44:57 -372.560434 9.932580 BFGS: 28 16:44:58 -373.949175 9.893022 BFGS: 29 16:44:58 -375.315206 9.852933 BFGS: 30 16:44:59 -376.659077 9.812623 BFGS: 31 16:44:59 -377.981374 9.772335 BFGS: 32 16:45:00 -379.282960 9.736430 BFGS: 33 16:45:01 -380.564245 9.701142 BFGS: 34 16:45:01 -381.826216 9.662970 BFGS: 35 16:45:02 -383.069518 9.628089 BFGS: 36 16:45:02 -384.295264 9.594714 BFGS: 37 16:45:03 -385.504542 9.560368 BFGS: 38 16:45:04 -386.697992 9.530140 BFGS: 39 16:45:04 -387.877003 9.499845 BFGS: 40 16:45:05 -389.042153 9.471625 BFGS: 41 16:45:05 -390.194675 9.445783 BFGS: 42 16:45:05 -391.335829 9.422537 BFGS: 43 16:45:06 -392.466901 9.402082 BFGS: 44 16:45:06 -393.589245 9.386412 BFGS: 45 16:45:06 -394.704087 9.371751 BFGS: 46 16:45:07 -395.812887 9.360011 BFGS: 47 16:45:07 -396.916955 9.351031 BFGS: 48 16:45:09 -398.017908 9.348180 BFGS: 49 16:45:09 -399.117545 9.342845 BFGS: 50 16:45:09 -400.216587 9.338792 BFGS: 51 16:45:10 -401.317708 9.343201 BFGS: 52 16:45:10 -402.423276 9.342621 BFGS: 53 16:45:10 -403.530178 9.345365 BFGS: 54 16:45:10 -404.638776 9.352011 BFGS: 55 16:45:10 -405.749283 9.363174 BFGS: 56 16:45:11 -406.862475 9.382549 BFGS: 57 16:45:11 -407.979426 9.411213 BFGS: 58 16:45:12 -409.101295 9.448989 BFGS: 59 16:45:12 -410.226497 9.481966 BFGS: 60 16:45:13 -411.354697 9.519100 BFGS: 61 16:45:14 -412.485043 9.561828 BFGS: 62 16:45:14 -413.619267 9.611262 BFGS: 63 16:45:14 -414.754966 9.664281 BFGS: 64 16:45:15 -415.882254 9.718179 BFGS: 65 16:45:16 -417.029154 9.773446 BFGS: 66 16:45:16 -418.175473 9.831326 BFGS: 67 16:45:17 -419.322245 9.894260 BFGS: 68 16:45:17 -420.469076 9.959958 BFGS: 69 16:45:18 -421.615094 10.028154 BFGS: 70 16:45:18 -422.758364 10.097583 BFGS: 71 16:45:19 -423.897343 10.167170 BFGS: 72 16:45:19 -425.034289 10.236417 BFGS: 73 16:45:19 -426.164538 10.307990 BFGS: 74 16:45:20 -427.287035 10.379646 BFGS: 75 16:45:21 -428.400866 10.454148 BFGS: 76 16:45:21 -429.512351 10.532796 BFGS: 77 16:45:22 -430.617116 10.613949 BFGS: 78 16:45:22 -431.716701 10.700876 BFGS: 79 16:45:22 -432.818555 10.800335 BFGS: 80 16:45:23 -433.940294 10.909935 BFGS: 81 16:45:23 -435.110932 11.035351 BFGS: 82 16:45:23 -436.359455 11.136455 BFGS: 83 16:45:24 -437.687313 11.239735 BFGS: 84 16:45:24 -439.078043 11.299575 BFGS: 85 16:45:25 -440.558966 11.359109 BFGS: 86 16:45:26 -442.030969 11.367363 BFGS: 87 16:45:26 -443.682986 11.403358 BFGS: 88 16:45:27 -445.189629 11.350172 BFGS: 89 16:45:27 -446.799417 11.284240 BFGS: 90 16:45:27 -448.116722 11.128001 BFGS: 91 16:45:28 -449.347266 10.921682 BFGS: 92 16:45:28 -450.480167 10.707731 BFGS: 93 16:45:29 -451.571076 10.463038 BFGS: 94 16:45:29 -452.624514 10.213832 BFGS: 95 16:45:29 -453.652465 9.949921 BFGS: 96 16:45:29 -454.667233 9.677473 BFGS: 97 16:45:29 -455.684432 9.392115 BFGS: 98 16:45:29 -456.725230 9.084422 BFGS: 99 16:45:29 -457.823405 8.740144 BFGS: 100 16:45:29 -459.034618 8.309175 BFGS: 101 16:45:30 -460.412392 7.631761 BFGS: 102 16:45:30 -461.586074 6.566482 BFGS: 103 16:45:30 -462.270363 6.049670 BFGS: 104 16:45:30 -462.872185 5.472854 BFGS: 105 16:45:31 -463.437790 4.964816 BFGS: 106 16:45:31 -463.962947 4.472581 BFGS: 107 16:45:32 -464.455633 4.021086 BFGS: 108 16:45:32 -464.911362 3.592023 BFGS: 109 16:45:33 -465.329105 3.197605 BFGS: 110 16:45:33 -465.703312 2.834247 BFGS: 111 16:45:34 -466.029279 2.528246 BFGS: 112 16:45:34 -466.290642 2.272911 BFGS: 113 16:45:34 -466.487523 2.099216 BFGS: 114 16:45:34 -466.622240 2.012746 BFGS: 115 16:45:34 -466.692232 2.107633 BFGS: 116 16:45:35 -466.751652 2.240046 BFGS: 117 16:45:35 -466.812439 2.585377 BFGS: 118 16:45:36 -466.878008 2.781337 BFGS: 119 16:45:36 -466.938830 2.950360 BFGS: 120 16:45:36 -467.002582 3.045023 BFGS: 121 16:45:37 -467.070501 3.119583 BFGS: 122 16:45:37 -467.141791 3.169807 BFGS: 123 16:45:38 -467.216001 3.207757 BFGS: 124 16:45:38 -467.292510 3.239724 BFGS: 125 16:45:39 -467.370862 3.266863 BFGS: 126 16:45:39 -467.450708 3.291192 BFGS: 127 16:45:39 -467.531782 3.312840 BFGS: 128 16:45:39 -467.613800 3.324852 BFGS: 129 16:45:39 -467.696895 3.353591 BFGS: 130 16:45:39 -467.780440 3.373275 BFGS: 131 16:45:40 -467.864610 3.391798 BFGS: 132 16:45:40 -467.949225 3.409290 BFGS: 133 16:45:40 -468.034254 3.423222 BFGS: 134 16:45:40 -468.119249 3.439278 BFGS: 135 16:45:41 -468.204208 3.456477 BFGS: 136 16:45:41 -468.289424 3.471856 BFGS: 137 16:45:41 -468.374359 3.489305 BFGS: 138 16:45:42 -468.459732 3.506090 BFGS: 139 16:45:42 -468.544682 3.522266 BFGS: 140 16:45:42 -468.629957 3.537120 BFGS: 141 16:45:43 -468.714740 3.553403 BFGS: 142 16:45:43 -468.799562 3.569707 BFGS: 143 16:45:43 -468.884231 3.594207 BFGS: 144 16:45:44 -468.968817 3.612519 BFGS: 145 16:45:44 -469.053097 3.628043 BFGS: 146 16:45:45 -469.137117 3.643601 BFGS: 147 16:45:45 -469.220944 3.659068 BFGS: 148 16:45:46 -469.303954 3.676369 BFGS: 149 16:45:46 -469.386000 3.695065 BFGS: 150 16:45:47 -469.468218 3.712538 BFGS: 151 16:45:47 -469.550452 3.728832 BFGS: 152 16:45:47 -469.632762 3.749802 BFGS: 153 16:45:48 -469.714933 3.765143 BFGS: 154 16:45:48 -469.796730 3.778983 BFGS: 155 16:45:48 -469.878089 3.793021 BFGS: 156 16:45:48 -469.959033 3.806927 BFGS: 157 16:45:49 -470.039335 3.821065 BFGS: 158 16:45:49 -470.119241 3.836170 BFGS: 159 16:45:49 -470.198688 3.848012 BFGS: 160 16:45:49 -470.277734 3.864272 BFGS: 161 16:45:50 -470.356043 3.876927 BFGS: 162 16:45:50 -470.434183 3.888779 BFGS: 163 16:45:50 -470.510058 3.905868 BFGS: 164 16:45:50 -470.586015 3.919820 BFGS: 165 16:45:51 -470.661743 3.932723 BFGS: 166 16:45:51 -470.737027 3.944711 BFGS: 167 16:45:51 -470.811788 3.956096 BFGS: 168 16:45:52 -470.886078 3.966378 BFGS: 169 16:45:52 -470.959430 3.977285 BFGS: 170 16:45:53 -471.032286 3.991082 BFGS: 171 16:45:53 -471.104529 4.003426 BFGS: 172 16:45:54 -471.176107 4.013229 BFGS: 173 16:45:54 -471.247044 4.022920 BFGS: 174 16:45:54 -471.317343 4.038682 BFGS: 175 16:45:55 -471.386862 4.045959 BFGS: 176 16:45:55 -471.455936 4.052669 BFGS: 177 16:45:55 -471.524072 4.061147 BFGS: 178 16:45:56 -471.591582 4.068421 BFGS: 179 16:45:56 -471.658594 4.076245 BFGS: 180 16:45:56 -471.724738 4.083557 BFGS: 181 16:45:56 -471.790407 4.089731 BFGS: 182 16:45:56 -471.855472 4.095463 BFGS: 183 16:45:57 -471.919986 4.100951 BFGS: 184 16:45:57 -471.983958 4.106191 BFGS: 185 16:45:57 -472.047443 4.111267 BFGS: 186 16:45:58 -472.110711 4.116812 BFGS: 187 16:45:58 -472.172527 4.122510 BFGS: 188 16:45:58 -472.234527 4.127254 BFGS: 189 16:45:59 -472.296593 4.134508 BFGS: 190 16:45:59 -472.358205 4.142742 BFGS: 191 16:45:59 -472.420072 4.148472 BFGS: 192 16:46:00 -472.482235 4.153872 BFGS: 193 16:46:00 -472.544611 4.160327 BFGS: 194 16:46:00 -472.607667 4.172381 BFGS: 195 16:46:01 -472.671282 4.178410 BFGS: 196 16:46:01 -472.735589 4.185787 BFGS: 197 16:46:01 -472.800761 4.194101 BFGS: 198 16:46:01 -472.866874 4.203345 BFGS: 199 16:46:02 -472.932922 4.216886 BFGS: 200 16:46:02 -472.999051 4.227520 BFGS: 201 16:46:02 -473.065224 4.239416 BFGS: 202 16:46:03 -473.131767 4.251772 BFGS: 203 16:46:03 -473.198684 4.264658 BFGS: 204 16:46:03 -473.266246 4.281547 BFGS: 205 16:46:03 -473.334688 4.298826 BFGS: 206 16:46:03 -473.403760 4.315180 BFGS: 207 16:46:03 -473.473466 4.330696 BFGS: 208 16:46:03 -473.543921 4.346280 BFGS: 209 16:46:03 -473.615092 4.367233 BFGS: 210 16:46:03 -473.686866 4.382975 BFGS: 211 16:46:04 -473.759534 4.400714 BFGS: 212 16:46:04 -473.832869 4.416872 BFGS: 213 16:46:04 -473.907031 4.433446 BFGS: 214 16:46:04 -473.982148 4.455619 BFGS: 215 16:46:04 -474.057376 4.471990 BFGS: 216 16:46:04 -474.133371 4.494798 BFGS: 217 16:46:04 -474.209608 4.513458 BFGS: 218 16:46:04 -474.286163 4.528165 BFGS: 219 16:46:04 -474.363247 4.547075 BFGS: 220 16:46:04 -474.440515 4.561261 BFGS: 221 16:46:04 -474.518173 4.574879 BFGS: 222 16:46:04 -474.596150 4.587961 BFGS: 223 16:46:04 -474.674432 4.600328 BFGS: 224 16:46:05 -474.752998 4.611900 BFGS: 225 16:46:05 -474.832009 4.630572 BFGS: 226 16:46:05 -474.911001 4.641136 BFGS: 227 16:46:05 -474.990496 4.648425 BFGS: 228 16:46:05 -475.069909 4.657950 BFGS: 229 16:46:05 -475.149811 4.664470 BFGS: 230 16:46:05 -475.229449 4.670103 BFGS: 231 16:46:06 -475.309251 4.674037 BFGS: 232 16:46:06 -475.388736 4.676224 BFGS: 233 16:46:06 -475.468454 4.677030 BFGS: 234 16:46:07 -475.547698 4.675918 BFGS: 235 16:46:07 -475.627353 4.678243 BFGS: 236 16:46:07 -475.706277 4.680262 BFGS: 237 16:46:08 -475.785420 4.673842 BFGS: 238 16:46:08 -475.864093 4.665981 BFGS: 239 16:46:08 -475.943126 4.661354 BFGS: 240 16:46:09 -476.021751 4.648095 BFGS: 241 16:46:09 -476.100637 4.633697 BFGS: 242 16:46:09 -476.179218 4.617207 BFGS: 243 16:46:09 -476.257985 4.598762 BFGS: 244 16:46:10 -476.336710 4.585860 BFGS: 245 16:46:10 -476.415412 4.565781 BFGS: 246 16:46:10 -476.494123 4.543781 BFGS: 247 16:46:10 -476.572757 4.515772 BFGS: 248 16:46:10 -476.651841 4.488310 BFGS: 249 16:46:10 -476.731228 4.455389 BFGS: 250 16:46:11 -476.811124 4.420330 BFGS: 251 16:46:11 -476.891586 4.389361 BFGS: 252 16:46:11 -476.972586 4.349347 BFGS: 253 16:46:11 -477.054584 4.314548 BFGS: 254 16:46:12 -477.137518 4.277794 BFGS: 255 16:46:12 -477.221365 4.236215 BFGS: 256 16:46:12 -477.305737 4.187143 BFGS: 257 16:46:12 -477.392111 4.134239 BFGS: 258 16:46:12 -477.481128 4.079146 BFGS: 259 16:46:12 -477.572131 4.023830 BFGS: 260 16:46:12 -477.665127 3.965329 BFGS: 261 16:46:12 -477.760554 3.903669 BFGS: 262 16:46:12 -477.858900 3.838800 BFGS: 263 16:46:13 -477.960534 3.775763 BFGS: 264 16:46:13 -478.065292 3.704641 BFGS: 265 16:46:13 -478.174116 3.630242 BFGS: 266 16:46:13 -478.286621 3.552978 BFGS: 267 16:46:13 -478.400038 3.473878 BFGS: 268 16:46:14 -478.514454 3.395565 BFGS: 269 16:46:14 -478.630812 3.324732 BFGS: 270 16:46:14 -478.748582 3.243422 BFGS: 271 16:46:14 -478.868388 3.171584 BFGS: 272 16:46:15 -478.990480 3.155875 BFGS: 273 16:46:15 -479.115098 3.135620 BFGS: 274 16:46:16 -479.242636 3.112698 BFGS: 275 16:46:16 -479.372944 3.083305 BFGS: 276 16:46:16 -479.505875 3.051252 BFGS: 277 16:46:17 -479.641671 3.014264 BFGS: 278 16:46:17 -479.780557 2.972693 BFGS: 279 16:46:17 -479.922613 2.926146 BFGS: 280 16:46:18 -480.067865 2.875212 BFGS: 281 16:46:18 -480.216378 2.819013 BFGS: 282 16:46:18 -480.368141 2.783301 BFGS: 283 16:46:18 -480.523205 2.767278 BFGS: 284 16:46:18 -480.681497 2.753376 BFGS: 285 16:46:19 -480.843031 2.731531 BFGS: 286 16:46:19 -481.007681 2.713364 BFGS: 287 16:46:19 -481.175619 2.686055 BFGS: 288 16:46:19 -481.346513 2.663188 BFGS: 289 16:46:19 -481.520545 2.631469 BFGS: 290 16:46:19 -481.697564 2.608062 BFGS: 291 16:46:19 -481.875994 2.571041 BFGS: 292 16:46:20 -482.048627 2.544015 BFGS: 293 16:46:20 -482.216680 2.506414 BFGS: 294 16:46:20 -482.380546 2.478096 BFGS: 295 16:46:20 -482.540897 2.440012 BFGS: 296 16:46:20 -482.698271 2.410473 BFGS: 297 16:46:20 -482.853220 2.370624 BFGS: 298 16:46:20 -483.005246 2.341715 BFGS: 299 16:46:20 -483.156923 2.300483 BFGS: 300 16:46:20 -483.306737 2.267974 BFGS: 301 16:46:20 -483.456592 2.224727 BFGS: 302 16:46:20 -483.605536 2.188457 BFGS: 303 16:46:20 -483.754894 2.141375 BFGS: 304 16:46:20 -483.904281 2.099305 BFGS: 305 16:46:20 -484.053628 2.046389 BFGS: 306 16:46:21 -484.203143 1.996336 BFGS: 307 16:46:21 -484.353028 1.933601 BFGS: 308 16:46:21 -484.503176 1.872778 BFGS: 309 16:46:21 -484.652749 1.794994 BFGS: 310 16:46:21 -484.802041 1.717877 BFGS: 311 16:46:21 -484.948028 1.618112 BFGS: 312 16:46:21 -485.092351 1.516889 BFGS: 313 16:46:21 -485.226235 1.386309 BFGS: 314 16:46:21 -485.356129 1.249866 BFGS: 315 16:46:21 -485.465498 1.080795 BFGS: 316 16:46:21 -485.564798 0.889891 BFGS: 317 16:46:21 -485.635819 0.648498 BFGS: 318 16:46:21 -485.671674 0.594795 BFGS: 319 16:46:21 -485.676649 0.639278 BFGS: 320 16:46:21 -485.679911 0.538078 BFGS: 321 16:46:21 -485.686771 0.433257 BFGS: 322 16:46:21 -485.689857 0.386168 BFGS: 323 16:46:21 -485.692328 0.392948 BFGS: 324 16:46:21 -485.694715 0.437901 BFGS: 325 16:46:21 -485.695707 0.477003 BFGS: 326 16:46:21 -485.696341 0.520145 BFGS: 327 16:46:21 -485.696545 0.520267 BFGS: 328 16:46:22 -485.697016 0.503716 BFGS: 329 16:46:22 -485.697374 0.474257 BFGS: 330 16:46:22 -485.697754 0.430596 BFGS: 331 16:46:22 -485.697994 0.405664 BFGS: 332 16:46:22 -485.698349 0.396884 BFGS: 333 16:46:23 -485.699129 0.378769 BFGS: 334 16:46:23 -485.700981 0.357085 BFGS: 335 16:46:23 -485.704297 0.323691 BFGS: 336 16:46:24 -485.718356 0.541485 BFGS: 337 16:46:24 -485.731381 0.647717 BFGS: 338 16:46:24 -485.742635 0.418611 BFGS: 339 16:46:25 -485.746049 0.129901 BFGS: 340 16:46:25 -485.746396 0.010069 BFGS: 341 16:46:26 -485.746414 0.002913 BFGS: 342 16:46:26 -485.746415 0.000901 BFGS: 343 16:46:26 -485.746415 0.000042 BFGS: 344 16:46:27 -485.746415 0.000007 BFGS: 345 16:46:27 -485.746415 0.000001 BFGS: 346 16:46:27 -485.746415 0.000000 BFGS: 347 16:46:27 -485.746415 0.000000 BFGS: 348 16:46:28 -485.746415 0.000000 Minimization converged after 348 steps. Maximum force component: 1.1916011913820225e-08 eV/Angstrom Maximum stress component: 4.522214998205054e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.64198155e-34 4.76503320e-01 2.50000000e-01] [2.83542535e-33 5.23496680e-01 7.50000000e-01] [5.00000000e-01 9.76503320e-01 2.50000000e-01] [5.00000000e-01 2.34966802e-02 7.50000000e-01] [0.00000000e+00 7.49950921e-01 8.91247716e-01] [0.00000000e+00 2.50049079e-01 3.91247716e-01] [2.16555461e-35 7.49950921e-01 6.08752284e-01] [0.00000000e+00 2.50049079e-01 1.08752284e-01] [5.00000000e-01 2.49950921e-01 8.91247716e-01] [5.00000000e-01 7.50049079e-01 3.91247716e-01] [5.00000000e-01 2.49950921e-01 6.08752284e-01] [5.00000000e-01 7.50049079e-01 1.08752284e-01] [0.00000000e+00 9.37209796e-02 2.50000000e-01] [7.08189429e-36 9.06279020e-01 7.50000000e-01] [5.00000000e-01 5.93720980e-01 2.50000000e-01] [5.00000000e-01 4.06279020e-01 7.50000000e-01] [4.71069891e-36 6.18093966e-01 4.20555313e-01] [0.00000000e+00 3.81906034e-01 9.20555313e-01] [0.00000000e+00 6.18093966e-01 7.94446866e-02] [0.00000000e+00 3.81906034e-01 5.79444687e-01] [5.00000000e-01 1.18093966e-01 4.20555313e-01] [5.00000000e-01 8.81906034e-01 9.20555313e-01] [5.00000000e-01 1.18093966e-01 7.94446866e-02] [5.00000000e-01 8.81906034e-01 5.79444687e-01] [0.00000000e+00 8.63336040e-01 3.27919102e-01] [9.60455797e-37 1.36663960e-01 8.27919102e-01] [9.40886227e-37 8.63336040e-01 1.72080898e-01] [0.00000000e+00 1.36663960e-01 6.72080898e-01] [5.00000000e-01 3.63336040e-01 3.27919102e-01] [5.00000000e-01 6.36663960e-01 8.27919102e-01] [5.00000000e-01 3.63336040e-01 1.72080898e-01] [5.00000000e-01 6.36663960e-01 6.72080898e-01]] cellpar = Cell([[2.9835938508449047, -7.094891471427104e-36, 0.0], [8.523788747968829e-36, 9.472476765088693, 0.0], [0.0, 0.0, 8.363567378226925]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.70728109e-30 -5.87966929e-10 0.00000000e+00] [-4.70728109e-30 5.87966929e-10 0.00000000e+00] [ 2.35364055e-30 -5.87966929e-10 1.31953827e-29] [-4.70728109e-30 5.87966929e-10 -6.59769133e-30] [-1.25367512e-45 -1.39320774e-09 1.19160119e-08] [ 1.25367512e-45 1.39320774e-09 1.19160119e-08] [-1.25367512e-45 -1.39320774e-09 -1.19160119e-08] [ 1.25367512e-45 1.39320774e-09 -1.19160119e-08] [-1.25367512e-45 -1.39320774e-09 1.19160119e-08] [ 1.25367512e-45 1.39320774e-09 1.19160119e-08] [-1.25367512e-45 -1.39320774e-09 -1.19160119e-08] [ 1.25367512e-45 1.39320774e-09 -1.19160119e-08] [-1.17682027e-30 -8.41813087e-09 0.00000000e+00] [ 7.57503776e-45 8.41813087e-09 0.00000000e+00] [-7.57503776e-45 -8.41813087e-09 0.00000000e+00] [ 7.57503776e-45 8.41813087e-09 0.00000000e+00] [ 2.61848075e-45 2.90991468e-09 9.35503279e-10] [-2.61848075e-45 -2.90991468e-09 9.35503279e-10] [ 2.61848075e-45 2.90991468e-09 -9.35503279e-10] [-2.61848075e-45 -2.90991468e-09 -9.35503279e-10] [ 2.61848075e-45 2.90991468e-09 9.35503279e-10] [-2.61848075e-45 -2.90991468e-09 9.35503279e-10] [ 2.61848075e-45 2.90991468e-09 -9.35503279e-10] [-2.61848075e-45 -2.90991468e-09 -9.35503279e-10] [ 1.11632087e-45 1.24056611e-09 1.09506257e-08] [-1.11632087e-45 -1.24056611e-09 1.09506257e-08] [-1.17682027e-30 1.24056611e-09 -1.09506257e-08] [ 1.17682027e-30 -1.24056611e-09 -1.09506257e-08] [ 1.11632087e-45 1.24056611e-09 1.09506257e-08] [-1.11632087e-45 -1.24056611e-09 1.09506257e-08] [-1.17682027e-30 1.24056611e-09 -1.09506257e-08] [ 1.17682027e-30 -1.24056611e-09 -1.09506257e-08]] stress = [ 6.79581823e-11 -5.05603982e-11 -4.52221500e-10 0.00000000e+00 0.00000000e+00 2.79124001e-32] energy per atom = -13.492955970273293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0