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 18:29:41 -325.476425 11.3456 BFGS: 1 18:29:41 -328.486885 11.3387 BFGS: 2 18:29:41 -330.901337 11.3561 BFGS: 3 18:29:41 -333.096350 11.3716 BFGS: 4 18:29:41 -335.146211 11.3818 BFGS: 5 18:29:41 -337.089024 11.3895 BFGS: 6 18:29:41 -338.952193 11.3856 BFGS: 7 18:29:41 -340.757242 11.3739 BFGS: 8 18:29:41 -342.518862 11.3548 BFGS: 9 18:29:41 -344.247867 11.3280 BFGS: 10 18:29:41 -345.949941 11.2936 BFGS: 11 18:29:41 -347.629931 11.2532 BFGS: 12 18:29:41 -349.291035 11.2050 BFGS: 13 18:29:42 -350.936303 11.1509 BFGS: 14 18:29:42 -352.568381 11.0896 BFGS: 15 18:29:42 -354.192316 11.0204 BFGS: 16 18:29:42 -355.804988 10.9447 BFGS: 17 18:29:42 -357.407843 10.8634 BFGS: 18 18:29:42 -359.002220 10.7754 BFGS: 19 18:29:42 -360.588962 10.6859 BFGS: 20 18:29:42 -362.168312 10.5863 BFGS: 21 18:29:42 -363.728502 10.4820 BFGS: 22 18:29:42 -365.262617 10.3756 BFGS: 23 18:29:42 -366.771173 10.2637 BFGS: 24 18:29:42 -368.254635 10.1485 BFGS: 25 18:29:42 -369.713478 10.0301 BFGS: 26 18:29:42 -371.148377 9.9698 BFGS: 27 18:29:42 -372.560434 9.9326 BFGS: 28 18:29:42 -373.949175 9.8930 BFGS: 29 18:29:42 -375.315206 9.8529 BFGS: 30 18:29:42 -376.659077 9.8126 BFGS: 31 18:29:42 -377.981374 9.7723 BFGS: 32 18:29:42 -379.282960 9.7364 BFGS: 33 18:29:42 -380.564245 9.7011 BFGS: 34 18:29:42 -381.826216 9.6630 BFGS: 35 18:29:42 -383.069518 9.6281 BFGS: 36 18:29:42 -384.295264 9.5947 BFGS: 37 18:29:42 -385.504542 9.5604 BFGS: 38 18:29:42 -386.697992 9.5301 BFGS: 39 18:29:42 -387.877003 9.4998 BFGS: 40 18:29:42 -389.042153 9.4716 BFGS: 41 18:29:42 -390.194675 9.4458 BFGS: 42 18:29:43 -391.335829 9.4225 BFGS: 43 18:29:43 -392.466901 9.4021 BFGS: 44 18:29:43 -393.589245 9.3864 BFGS: 45 18:29:43 -394.704087 9.3718 BFGS: 46 18:29:43 -395.812887 9.3600 BFGS: 47 18:29:43 -396.916955 9.3510 BFGS: 48 18:29:43 -398.017908 9.3482 BFGS: 49 18:29:43 -399.117545 9.3428 BFGS: 50 18:29:43 -400.216587 9.3388 BFGS: 51 18:29:43 -401.317708 9.3432 BFGS: 52 18:29:43 -402.423276 9.3426 BFGS: 53 18:29:43 -403.530178 9.3454 BFGS: 54 18:29:43 -404.638776 9.3520 BFGS: 55 18:29:43 -405.749283 9.3632 BFGS: 56 18:29:43 -406.862475 9.3825 BFGS: 57 18:29:43 -407.979426 9.4112 BFGS: 58 18:29:43 -409.101295 9.4490 BFGS: 59 18:29:43 -410.226497 9.4820 BFGS: 60 18:29:43 -411.354697 9.5191 BFGS: 61 18:29:43 -412.485043 9.5618 BFGS: 62 18:29:43 -413.619267 9.6113 BFGS: 63 18:29:43 -414.754966 9.6643 BFGS: 64 18:29:43 -415.882254 9.7182 BFGS: 65 18:29:43 -417.029154 9.7734 BFGS: 66 18:29:43 -418.175473 9.8313 BFGS: 67 18:29:43 -419.322245 9.8943 BFGS: 68 18:29:43 -420.469076 9.9600 BFGS: 69 18:29:43 -421.615094 10.0282 BFGS: 70 18:29:44 -422.758364 10.0976 BFGS: 71 18:29:44 -423.897343 10.1672 BFGS: 72 18:29:44 -425.034289 10.2364 BFGS: 73 18:29:44 -426.164538 10.3080 BFGS: 74 18:29:44 -427.287035 10.3796 BFGS: 75 18:29:44 -428.400866 10.4541 BFGS: 76 18:29:44 -429.512351 10.5328 BFGS: 77 18:29:44 -430.617116 10.6139 BFGS: 78 18:29:44 -431.716701 10.7009 BFGS: 79 18:29:44 -432.818555 10.8003 BFGS: 80 18:29:44 -433.940294 10.9099 BFGS: 81 18:29:44 -435.110932 11.0354 BFGS: 82 18:29:44 -436.359455 11.1365 BFGS: 83 18:29:44 -437.687313 11.2397 BFGS: 84 18:29:44 -439.078043 11.2996 BFGS: 85 18:29:44 -440.558966 11.3591 BFGS: 86 18:29:44 -442.030969 11.3674 BFGS: 87 18:29:44 -443.682986 11.4034 BFGS: 88 18:29:44 -445.189629 11.3502 BFGS: 89 18:29:44 -446.799417 11.2842 BFGS: 90 18:29:44 -448.116722 11.1280 BFGS: 91 18:29:44 -449.347266 10.9217 BFGS: 92 18:29:44 -450.480167 10.7077 BFGS: 93 18:29:44 -451.571076 10.4630 BFGS: 94 18:29:44 -452.624514 10.2138 BFGS: 95 18:29:44 -453.652465 9.9499 BFGS: 96 18:29:45 -454.667233 9.6775 BFGS: 97 18:29:45 -455.684432 9.3921 BFGS: 98 18:29:45 -456.725230 9.0844 BFGS: 99 18:29:45 -457.823405 8.7401 BFGS: 100 18:29:45 -459.034618 8.3092 BFGS: 101 18:29:45 -460.412392 7.6318 BFGS: 102 18:29:45 -461.586074 6.5665 BFGS: 103 18:29:45 -462.270363 6.0497 BFGS: 104 18:29:45 -462.872185 5.4729 BFGS: 105 18:29:45 -463.437790 4.9648 BFGS: 106 18:29:45 -463.962947 4.4726 BFGS: 107 18:29:45 -464.455633 4.0211 BFGS: 108 18:29:45 -464.911362 3.5920 BFGS: 109 18:29:45 -465.329105 3.1976 BFGS: 110 18:29:45 -465.703312 2.8342 BFGS: 111 18:29:45 -466.029279 2.5282 BFGS: 112 18:29:45 -466.290642 2.2729 BFGS: 113 18:29:45 -466.487523 2.0992 BFGS: 114 18:29:45 -466.622240 2.0127 BFGS: 115 18:29:45 -466.692232 2.1076 BFGS: 116 18:29:45 -466.751652 2.2400 BFGS: 117 18:29:45 -466.812439 2.5854 BFGS: 118 18:29:45 -466.878008 2.7813 BFGS: 119 18:29:45 -466.938830 2.9504 BFGS: 120 18:29:45 -467.002582 3.0450 BFGS: 121 18:29:45 -467.070501 3.1196 BFGS: 122 18:29:46 -467.141791 3.1698 BFGS: 123 18:29:46 -467.216001 3.2078 BFGS: 124 18:29:46 -467.292510 3.2397 BFGS: 125 18:29:46 -467.370862 3.2669 BFGS: 126 18:29:46 -467.450708 3.2912 BFGS: 127 18:29:46 -467.531782 3.3128 BFGS: 128 18:29:46 -467.613800 3.3249 BFGS: 129 18:29:46 -467.696895 3.3536 BFGS: 130 18:29:46 -467.780440 3.3733 BFGS: 131 18:29:46 -467.864610 3.3918 BFGS: 132 18:29:46 -467.949225 3.4093 BFGS: 133 18:29:46 -468.034254 3.4232 BFGS: 134 18:29:46 -468.119249 3.4393 BFGS: 135 18:29:46 -468.204208 3.4565 BFGS: 136 18:29:46 -468.289424 3.4719 BFGS: 137 18:29:46 -468.374359 3.4893 BFGS: 138 18:29:46 -468.459732 3.5061 BFGS: 139 18:29:46 -468.544682 3.5223 BFGS: 140 18:29:46 -468.629957 3.5371 BFGS: 141 18:29:46 -468.714740 3.5534 BFGS: 142 18:29:46 -468.799562 3.5697 BFGS: 143 18:29:46 -468.884231 3.5942 BFGS: 144 18:29:46 -468.968817 3.6125 BFGS: 145 18:29:46 -469.053097 3.6280 BFGS: 146 18:29:46 -469.137117 3.6436 BFGS: 147 18:29:47 -469.220944 3.6591 BFGS: 148 18:29:47 -469.303954 3.6764 BFGS: 149 18:29:47 -469.386000 3.6951 BFGS: 150 18:29:47 -469.468218 3.7125 BFGS: 151 18:29:47 -469.550452 3.7288 BFGS: 152 18:29:47 -469.632762 3.7498 BFGS: 153 18:29:47 -469.714933 3.7651 BFGS: 154 18:29:47 -469.796730 3.7790 BFGS: 155 18:29:47 -469.878089 3.7930 BFGS: 156 18:29:47 -469.959033 3.8069 BFGS: 157 18:29:47 -470.039335 3.8211 BFGS: 158 18:29:47 -470.119241 3.8362 BFGS: 159 18:29:47 -470.198688 3.8480 BFGS: 160 18:29:47 -470.277734 3.8643 BFGS: 161 18:29:47 -470.356043 3.8769 BFGS: 162 18:29:47 -470.434183 3.8888 BFGS: 163 18:29:47 -470.510058 3.9059 BFGS: 164 18:29:47 -470.586015 3.9198 BFGS: 165 18:29:47 -470.661743 3.9327 BFGS: 166 18:29:47 -470.737027 3.9447 BFGS: 167 18:29:47 -470.811788 3.9561 BFGS: 168 18:29:47 -470.886078 3.9664 BFGS: 169 18:29:47 -470.959430 3.9773 BFGS: 170 18:29:47 -471.032286 3.9911 BFGS: 171 18:29:47 -471.104529 4.0034 BFGS: 172 18:29:48 -471.176107 4.0132 BFGS: 173 18:29:48 -471.247044 4.0229 BFGS: 174 18:29:48 -471.317343 4.0387 BFGS: 175 18:29:48 -471.386862 4.0460 BFGS: 176 18:29:48 -471.455936 4.0527 BFGS: 177 18:29:48 -471.524072 4.0611 BFGS: 178 18:29:48 -471.591582 4.0684 BFGS: 179 18:29:48 -471.658594 4.0762 BFGS: 180 18:29:48 -471.724738 4.0836 BFGS: 181 18:29:48 -471.790407 4.0897 BFGS: 182 18:29:48 -471.855472 4.0955 BFGS: 183 18:29:48 -471.919986 4.1010 BFGS: 184 18:29:48 -471.983958 4.1062 BFGS: 185 18:29:48 -472.047443 4.1113 BFGS: 186 18:29:48 -472.110711 4.1168 BFGS: 187 18:29:48 -472.172527 4.1225 BFGS: 188 18:29:48 -472.234527 4.1273 BFGS: 189 18:29:48 -472.296593 4.1345 BFGS: 190 18:29:48 -472.358205 4.1427 BFGS: 191 18:29:48 -472.420072 4.1485 BFGS: 192 18:29:48 -472.482235 4.1539 BFGS: 193 18:29:48 -472.544611 4.1603 BFGS: 194 18:29:48 -472.607667 4.1724 BFGS: 195 18:29:48 -472.671282 4.1784 BFGS: 196 18:29:48 -472.735589 4.1858 BFGS: 197 18:29:48 -472.800761 4.1941 BFGS: 198 18:29:49 -472.866874 4.2033 BFGS: 199 18:29:49 -472.932922 4.2169 BFGS: 200 18:29:49 -472.999051 4.2275 BFGS: 201 18:29:49 -473.065224 4.2394 BFGS: 202 18:29:49 -473.131767 4.2518 BFGS: 203 18:29:49 -473.198684 4.2647 BFGS: 204 18:29:49 -473.266246 4.2815 BFGS: 205 18:29:49 -473.334688 4.2988 BFGS: 206 18:29:49 -473.403760 4.3152 BFGS: 207 18:29:49 -473.473466 4.3307 BFGS: 208 18:29:49 -473.543921 4.3463 BFGS: 209 18:29:49 -473.615092 4.3672 BFGS: 210 18:29:49 -473.686866 4.3830 BFGS: 211 18:29:49 -473.759534 4.4007 BFGS: 212 18:29:49 -473.832869 4.4169 BFGS: 213 18:29:49 -473.907031 4.4334 BFGS: 214 18:29:49 -473.982148 4.4556 BFGS: 215 18:29:49 -474.057376 4.4720 BFGS: 216 18:29:49 -474.133371 4.4948 BFGS: 217 18:29:49 -474.209608 4.5135 BFGS: 218 18:29:49 -474.286163 4.5282 BFGS: 219 18:29:49 -474.363247 4.5471 BFGS: 220 18:29:49 -474.440515 4.5613 BFGS: 221 18:29:49 -474.518173 4.5749 BFGS: 222 18:29:49 -474.596150 4.5880 BFGS: 223 18:29:49 -474.674432 4.6003 BFGS: 224 18:29:50 -474.752998 4.6119 BFGS: 225 18:29:50 -474.832009 4.6306 BFGS: 226 18:29:50 -474.911001 4.6411 BFGS: 227 18:29:50 -474.990496 4.6484 BFGS: 228 18:29:50 -475.069909 4.6579 BFGS: 229 18:29:50 -475.149811 4.6645 BFGS: 230 18:29:50 -475.229449 4.6701 BFGS: 231 18:29:50 -475.309251 4.6740 BFGS: 232 18:29:50 -475.388736 4.6762 BFGS: 233 18:29:50 -475.468454 4.6770 BFGS: 234 18:29:50 -475.547698 4.6759 BFGS: 235 18:29:50 -475.627353 4.6782 BFGS: 236 18:29:50 -475.706277 4.6803 BFGS: 237 18:29:50 -475.785420 4.6738 BFGS: 238 18:29:50 -475.864093 4.6660 BFGS: 239 18:29:50 -475.943126 4.6614 BFGS: 240 18:29:50 -476.021751 4.6481 BFGS: 241 18:29:50 -476.100637 4.6337 BFGS: 242 18:29:50 -476.179218 4.6172 BFGS: 243 18:29:50 -476.257985 4.5988 BFGS: 244 18:29:50 -476.336710 4.5859 BFGS: 245 18:29:50 -476.415412 4.5658 BFGS: 246 18:29:50 -476.494123 4.5438 BFGS: 247 18:29:50 -476.572758 4.5158 BFGS: 248 18:29:50 -476.651841 4.4883 BFGS: 249 18:29:51 -476.731228 4.4554 BFGS: 250 18:29:51 -476.811124 4.4203 BFGS: 251 18:29:51 -476.891586 4.3894 BFGS: 252 18:29:51 -476.972586 4.3493 BFGS: 253 18:29:51 -477.054584 4.3145 BFGS: 254 18:29:51 -477.137518 4.2778 BFGS: 255 18:29:51 -477.221365 4.2362 BFGS: 256 18:29:51 -477.305737 4.1871 BFGS: 257 18:29:51 -477.392111 4.1342 BFGS: 258 18:29:51 -477.481128 4.0791 BFGS: 259 18:29:51 -477.572131 4.0238 BFGS: 260 18:29:51 -477.665127 3.9653 BFGS: 261 18:29:51 -477.760554 3.9037 BFGS: 262 18:29:51 -477.858900 3.8388 BFGS: 263 18:29:51 -477.960534 3.7758 BFGS: 264 18:29:51 -478.065292 3.7046 BFGS: 265 18:29:51 -478.174116 3.6302 BFGS: 266 18:29:51 -478.286621 3.5530 BFGS: 267 18:29:51 -478.400038 3.4739 BFGS: 268 18:29:51 -478.514454 3.3956 BFGS: 269 18:29:51 -478.630812 3.3247 BFGS: 270 18:29:51 -478.748582 3.2434 BFGS: 271 18:29:51 -478.868388 3.1716 BFGS: 272 18:29:51 -478.990480 3.1559 BFGS: 273 18:29:52 -479.115098 3.1356 BFGS: 274 18:29:52 -479.242636 3.1127 BFGS: 275 18:29:52 -479.372944 3.0833 BFGS: 276 18:29:52 -479.505875 3.0513 BFGS: 277 18:29:52 -479.641671 3.0143 BFGS: 278 18:29:52 -479.780557 2.9727 BFGS: 279 18:29:52 -479.922613 2.9261 BFGS: 280 18:29:52 -480.067865 2.8752 BFGS: 281 18:29:52 -480.216378 2.8190 BFGS: 282 18:29:52 -480.368141 2.7833 BFGS: 283 18:29:52 -480.523205 2.7673 BFGS: 284 18:29:52 -480.681497 2.7534 BFGS: 285 18:29:52 -480.843031 2.7315 BFGS: 286 18:29:52 -481.007681 2.7134 BFGS: 287 18:29:52 -481.175620 2.6861 BFGS: 288 18:29:52 -481.346514 2.6632 BFGS: 289 18:29:52 -481.520545 2.6315 BFGS: 290 18:29:52 -481.697564 2.6081 BFGS: 291 18:29:52 -481.875994 2.5710 BFGS: 292 18:29:52 -482.048627 2.5440 BFGS: 293 18:29:52 -482.216680 2.5064 BFGS: 294 18:29:52 -482.380546 2.4781 BFGS: 295 18:29:52 -482.540897 2.4400 BFGS: 296 18:29:52 -482.698271 2.4105 BFGS: 297 18:29:52 -482.853220 2.3706 BFGS: 298 18:29:53 -483.005246 2.3417 BFGS: 299 18:29:53 -483.156923 2.3005 BFGS: 300 18:29:53 -483.306737 2.2680 BFGS: 301 18:29:53 -483.456592 2.2247 BFGS: 302 18:29:53 -483.605536 2.1885 BFGS: 303 18:29:53 -483.754894 2.1414 BFGS: 304 18:29:53 -483.904281 2.0993 BFGS: 305 18:29:53 -484.053628 2.0464 BFGS: 306 18:29:53 -484.203143 1.9963 BFGS: 307 18:29:53 -484.353028 1.9336 BFGS: 308 18:29:53 -484.503177 1.8728 BFGS: 309 18:29:53 -484.652749 1.7950 BFGS: 310 18:29:53 -484.802041 1.7179 BFGS: 311 18:29:53 -484.948028 1.6181 BFGS: 312 18:29:53 -485.092351 1.5169 BFGS: 313 18:29:53 -485.226235 1.3863 BFGS: 314 18:29:53 -485.356129 1.2499 BFGS: 315 18:29:53 -485.465498 1.0808 BFGS: 316 18:29:53 -485.564798 0.8899 BFGS: 317 18:29:53 -485.635819 0.6485 BFGS: 318 18:29:53 -485.671674 0.5948 BFGS: 319 18:29:53 -485.676649 0.6393 BFGS: 320 18:29:53 -485.679911 0.5381 BFGS: 321 18:29:53 -485.686771 0.4333 BFGS: 322 18:29:53 -485.689857 0.3862 BFGS: 323 18:29:54 -485.692328 0.3929 BFGS: 324 18:29:54 -485.694715 0.4379 BFGS: 325 18:29:54 -485.695707 0.4770 BFGS: 326 18:29:54 -485.696341 0.5201 BFGS: 327 18:29:54 -485.696545 0.5203 BFGS: 328 18:29:54 -485.697016 0.5037 BFGS: 329 18:29:54 -485.697374 0.4743 BFGS: 330 18:29:54 -485.697754 0.4306 BFGS: 331 18:29:54 -485.697994 0.4057 BFGS: 332 18:29:54 -485.698349 0.3969 BFGS: 333 18:29:54 -485.699129 0.3788 BFGS: 334 18:29:54 -485.700981 0.3571 BFGS: 335 18:29:54 -485.704297 0.3237 BFGS: 336 18:29:54 -485.718356 0.5415 BFGS: 337 18:29:54 -485.731381 0.6477 BFGS: 338 18:29:54 -485.742635 0.4186 BFGS: 339 18:29:54 -485.746049 0.1299 BFGS: 340 18:29:54 -485.746396 0.0101 BFGS: 341 18:29:54 -485.746414 0.0029 BFGS: 342 18:29:54 -485.746415 0.0009 BFGS: 343 18:29:54 -485.746415 0.0000 BFGS: 344 18:29:54 -485.746415 0.0000 BFGS: 345 18:29:54 -485.746415 0.0000 BFGS: 346 18:29:54 -485.746415 0.0000 BFGS: 347 18:29:54 -485.746415 0.0000 BFGS: 348 18:29:54 -485.746415 0.0000 Minimization converged after 348 steps. Maximum force component: 1.191563544964904e-08 eV/Angstrom Maximum stress component: 4.5221071902680767e-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] [3.86840471e-34 4.76503320e-01 2.50000000e-01] [6.70854604e-34 5.23496680e-01 7.50000000e-01] [5.00000000e-01 9.76503320e-01 2.50000000e-01] [5.00000000e-01 2.34966802e-02 7.50000000e-01] [2.88231249e-35 7.49950921e-01 8.91247716e-01] [5.77083240e-35 2.50049079e-01 3.91247716e-01] [0.00000000e+00 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] [4.94747194e-35 9.37209796e-02 2.50000000e-01] [0.00000000e+00 9.06279020e-01 7.50000000e-01] [5.00000000e-01 5.93720980e-01 2.50000000e-01] [5.00000000e-01 4.06279020e-01 7.50000000e-01] [0.00000000e+00 6.18093966e-01 4.20555313e-01] [0.00000000e+00 3.81906034e-01 9.20555313e-01] [5.36025352e-36 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] [0.00000000e+00 1.36663960e-01 8.27919102e-01] [0.00000000e+00 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([[2.983593850844907, -2.7482165844623668e-37, 0.0], [-5.280364543077735e-36, 9.472476765088688, 0.0], [0.0, 0.0, 8.363567378226923]]) 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] [ 3.27593148e-46 -5.87671260e-10 0.00000000e+00] [-1.17682027e-30 5.87671260e-10 -2.06177854e-30] [ 3.27593148e-46 -5.87671260e-10 0.00000000e+00] [-3.27593148e-46 5.87671260e-10 1.64942283e-30] [ 7.76723777e-46 -1.39336932e-09 1.19156354e-08] [-7.76723777e-46 1.39336932e-09 1.19156354e-08] [ 7.76723777e-46 -1.39336932e-09 -1.19156354e-08] [-7.76723777e-46 1.39336932e-09 -1.19156354e-08] [ 7.76723777e-46 -1.39336932e-09 1.19156354e-08] [-7.76723777e-46 1.39336932e-09 1.19156354e-08] [ 7.76723777e-46 -1.39336932e-09 -1.19156354e-08] [-7.76723777e-46 1.39336932e-09 -1.19156354e-08] [-5.88410136e-31 -8.41813726e-09 0.00000000e+00] [-4.69263052e-45 8.41813726e-09 0.00000000e+00] [-1.17682027e-30 -8.41813726e-09 0.00000000e+00] [-4.69263052e-45 8.41813726e-09 0.00000000e+00] [-1.62205522e-45 2.90981433e-09 9.35517699e-10] [ 1.62205522e-45 -2.90981433e-09 9.35517699e-10] [-1.62205522e-45 2.90981433e-09 -9.35517699e-10] [ 1.62205522e-45 -2.90981433e-09 -9.35517699e-10] [-1.62205522e-45 2.90981433e-09 9.35517699e-10] [ 1.62205522e-45 -2.90981433e-09 9.35517699e-10] [-1.62205522e-45 2.90981433e-09 -9.35517699e-10] [ 1.62205522e-45 -2.90981433e-09 -9.35517699e-10] [-1.17682027e-30 1.24037490e-09 1.09505002e-08] [ 1.17682027e-30 -1.24037490e-09 1.09505002e-08] [-1.17682027e-30 1.24037490e-09 -1.09505002e-08] [ 1.17682027e-30 -1.24037490e-09 -1.09505002e-08] [-5.88410136e-31 1.24037490e-09 1.09505002e-08] [ 5.88410136e-31 -1.24037490e-09 1.09505002e-08] [-1.17682027e-30 1.24037490e-09 -1.09505002e-08] [ 6.91438133e-46 -1.24037490e-09 -1.09505002e-08]] stress = [ 6.79615710e-11 -5.05615044e-11 -4.52210719e-10 0.00000000e+00 0.00000000e+00 6.97810002e-33] energy per atom = -13.49295597027327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0