element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A3BC2_oP24_60_ad_c_d Parameter names: ['a', 'b/a', 'c/a', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0315', '1.001658', '1.5670231', '0.010014904', '0.14153874', '0.63497013', '0.86331593', '0.16399503', '0.67202465', '0.15378688'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.14153874 0.63497013 0.86331593] [0. 0.0100149 0.25 ] [0.16399503 0.67202465 0.15378688]] spacegroup = 60 cell = [[6.0315, 0, 0], [0, 6.0415, 0], [0, 0, 9.4515]] ========================================= Step Time Energy fmax BFGS: 0 09:15:46 -293.501075 15.401695 BFGS: 1 09:15:46 -295.511368 15.396026 BFGS: 2 09:15:47 -297.521340 15.386890 BFGS: 3 09:15:47 -299.530249 15.371113 BFGS: 4 09:15:47 -301.531943 15.355255 BFGS: 5 09:15:47 -303.521179 15.332716 BFGS: 6 09:15:47 -305.493342 15.302637 BFGS: 7 09:15:47 -307.443348 15.266480 BFGS: 8 09:15:47 -309.366833 15.222732 BFGS: 9 09:15:47 -311.261608 15.174176 BFGS: 10 09:15:47 -313.128092 15.126860 BFGS: 11 09:15:48 -314.968192 15.071686 BFGS: 12 09:15:48 -316.783049 15.015577 BFGS: 13 09:15:48 -318.575988 14.961669 BFGS: 14 09:15:48 -320.351261 14.905946 BFGS: 15 09:15:48 -322.111141 14.846965 BFGS: 16 09:15:49 -323.859608 14.796415 BFGS: 17 09:15:49 -325.595753 14.734304 BFGS: 18 09:15:49 -327.322776 14.672818 BFGS: 19 09:15:49 -329.042161 14.607859 BFGS: 20 09:15:49 -330.753811 14.529837 BFGS: 21 09:15:49 -332.457935 14.452661 BFGS: 22 09:15:49 -334.151886 14.362756 BFGS: 23 09:15:49 -335.836089 14.266139 BFGS: 24 09:15:49 -337.510727 14.163149 BFGS: 25 09:15:49 -339.173435 14.053899 BFGS: 26 09:15:49 -340.822641 13.932764 BFGS: 27 09:15:49 -342.456796 13.807071 BFGS: 28 09:15:49 -344.074591 13.668488 BFGS: 29 09:15:49 -345.674554 13.532459 BFGS: 30 09:15:49 -347.253360 13.384886 BFGS: 31 09:15:49 -348.812114 13.228164 BFGS: 32 09:15:49 -350.350266 13.067999 BFGS: 33 09:15:49 -351.866032 12.891754 BFGS: 34 09:15:49 -353.360666 12.710907 BFGS: 35 09:15:49 -354.834949 12.520295 BFGS: 36 09:15:49 -356.286314 12.323505 BFGS: 37 09:15:49 -357.714051 12.109218 BFGS: 38 09:15:49 -359.119834 11.884433 BFGS: 39 09:15:49 -360.502055 11.652505 BFGS: 40 09:15:49 -361.859820 11.415612 BFGS: 41 09:15:49 -363.191954 11.166010 BFGS: 42 09:15:49 -364.499547 10.902371 BFGS: 43 09:15:49 -365.781885 10.640085 BFGS: 44 09:15:49 -367.034855 10.354553 BFGS: 45 09:15:49 -368.261540 10.064305 BFGS: 46 09:15:49 -369.455468 9.760955 BFGS: 47 09:15:49 -370.617091 9.446274 BFGS: 48 09:15:49 -371.743614 9.127029 BFGS: 49 09:15:50 -372.833420 8.778677 BFGS: 50 09:15:50 -373.884439 8.439991 BFGS: 51 09:15:50 -374.894118 8.066672 BFGS: 52 09:15:50 -375.860465 7.702765 BFGS: 53 09:15:50 -376.781151 7.307298 BFGS: 54 09:15:50 -377.654498 6.923229 BFGS: 55 09:15:50 -378.477902 6.517448 BFGS: 56 09:15:50 -379.250926 6.116823 BFGS: 57 09:15:50 -379.971417 5.701893 BFGS: 58 09:15:50 -380.639999 5.297447 BFGS: 59 09:15:50 -381.255154 4.884023 BFGS: 60 09:15:50 -381.818447 4.485100 BFGS: 61 09:15:50 -382.330256 4.087537 BFGS: 62 09:15:50 -382.793521 3.723971 BFGS: 63 09:15:50 -383.209471 3.355645 BFGS: 64 09:15:50 -383.582995 3.011419 BFGS: 65 09:15:51 -383.916800 2.856004 BFGS: 66 09:15:51 -384.216651 3.002658 BFGS: 67 09:15:51 -384.486572 3.129985 BFGS: 68 09:15:51 -384.732886 3.247163 BFGS: 69 09:15:51 -384.959199 3.345888 BFGS: 70 09:15:51 -385.171511 3.438331 BFGS: 71 09:15:51 -385.372909 3.511417 BFGS: 72 09:15:51 -385.568271 3.581008 BFGS: 73 09:15:52 -385.758765 3.639385 BFGS: 74 09:15:52 -385.947657 3.694834 BFGS: 75 09:15:52 -386.135758 3.744154 BFGS: 76 09:15:52 -386.324788 3.935463 BFGS: 77 09:15:52 -386.514785 4.277103 BFGS: 78 09:15:52 -386.706163 4.618948 BFGS: 79 09:15:53 -386.898544 4.956536 BFGS: 80 09:15:53 -387.090711 5.295902 BFGS: 81 09:15:53 -387.282812 5.635909 BFGS: 82 09:15:53 -387.475050 5.976877 BFGS: 83 09:15:53 -387.667322 6.318652 BFGS: 84 09:15:53 -387.859789 6.660955 BFGS: 85 09:15:53 -388.052579 7.004071 BFGS: 86 09:15:53 -388.245693 7.350152 BFGS: 87 09:15:53 -388.439018 7.694532 BFGS: 88 09:15:53 -388.632898 8.038642 BFGS: 89 09:15:53 -388.827508 8.383303 BFGS: 90 09:15:53 -389.022992 8.737161 BFGS: 91 09:15:53 -389.218272 9.064482 BFGS: 92 09:15:54 -389.414053 9.403003 BFGS: 93 09:15:54 -389.611209 9.751908 BFGS: 94 09:15:54 -389.809321 10.105774 BFGS: 95 09:15:54 -390.008405 10.459485 BFGS: 96 09:15:54 -390.208406 10.817363 BFGS: 97 09:15:54 -390.409197 11.175848 BFGS: 98 09:15:54 -390.610803 11.535346 BFGS: 99 09:15:54 -390.813323 11.894524 BFGS: 100 09:15:54 -391.016818 12.256009 BFGS: 101 09:15:54 -391.221225 12.615868 BFGS: 102 09:15:54 -391.427180 12.978208 BFGS: 103 09:15:54 -391.634137 13.340667 BFGS: 104 09:15:55 -391.842546 13.703997 BFGS: 105 09:15:55 -392.052013 14.068683 BFGS: 106 09:15:55 -392.262271 14.434494 BFGS: 107 09:15:55 -392.473453 14.800687 BFGS: 108 09:15:55 -392.685185 15.166228 BFGS: 109 09:15:55 -392.897055 15.533554 BFGS: 110 09:15:55 -393.108384 15.901161 BFGS: 111 09:15:55 -393.318741 16.265495 BFGS: 112 09:15:55 -393.527970 16.633170 BFGS: 113 09:15:55 -393.735811 17.000254 BFGS: 114 09:15:56 -393.941850 17.366575 BFGS: 115 09:15:56 -394.145748 17.732558 BFGS: 116 09:15:56 -394.347133 18.097958 BFGS: 117 09:15:56 -394.545775 18.462533 BFGS: 118 09:15:56 -394.741119 18.822607 BFGS: 119 09:15:56 -394.933141 19.184696 BFGS: 120 09:15:56 -395.121112 19.545524 BFGS: 121 09:15:56 -395.304444 19.905369 BFGS: 122 09:15:56 -395.482665 20.262410 BFGS: 123 09:15:56 -395.655395 20.618257 BFGS: 124 09:15:56 -395.821596 20.971654 BFGS: 125 09:15:56 -395.980574 21.322153 BFGS: 126 09:15:56 -396.131797 21.667115 BFGS: 127 09:15:57 -396.274628 22.010835 BFGS: 128 09:15:57 -396.408305 22.343475 BFGS: 129 09:15:57 -396.532288 22.680860 BFGS: 130 09:15:57 -396.646316 23.009532 BFGS: 131 09:15:57 -396.749424 23.333227 BFGS: 132 09:15:57 -396.841586 23.647179 BFGS: 133 09:15:57 -396.922081 23.956970 BFGS: 134 09:15:57 -396.992712 24.245537 BFGS: 135 09:15:57 -397.055128 24.527524 BFGS: 136 09:15:57 -397.115257 24.790124 BFGS: 137 09:15:57 -397.181702 25.009960 BFGS: 138 09:15:57 -397.269509 25.180063 BFGS: 139 09:15:58 -397.392723 25.284904 BFGS: 140 09:15:58 -397.570919 25.305337 BFGS: 141 09:15:58 -397.824066 25.221575 BFGS: 142 09:15:58 -398.134422 25.033140 BFGS: 143 09:15:58 -398.488229 24.764764 BFGS: 144 09:15:58 -398.882599 24.431437 BFGS: 145 09:15:58 -399.315008 24.045225 BFGS: 146 09:15:58 -399.780662 23.618233 BFGS: 147 09:15:58 -400.274218 23.162180 BFGS: 148 09:15:58 -400.791053 22.681886 BFGS: 149 09:15:58 -401.326119 22.191194 BFGS: 150 09:15:59 -401.874622 21.688719 BFGS: 151 09:15:59 -402.432477 21.176580 BFGS: 152 09:15:59 -402.995264 20.667656 BFGS: 153 09:15:59 -403.559298 20.155762 BFGS: 154 09:15:59 -404.122303 19.649484 BFGS: 155 09:15:59 -404.682227 19.147089 BFGS: 156 09:15:59 -405.238408 18.651681 BFGS: 157 09:15:59 -405.789611 18.160497 BFGS: 158 09:15:59 -406.336288 17.674314 BFGS: 159 09:15:59 -406.879213 17.200513 BFGS: 160 09:15:59 -407.420376 16.719262 BFGS: 161 09:16:00 -407.960873 16.243701 BFGS: 162 09:16:00 -408.502713 15.762941 BFGS: 163 09:16:00 -409.047763 15.273240 BFGS: 164 09:16:00 -409.601447 14.778947 BFGS: 165 09:16:00 -410.167626 14.261883 BFGS: 166 09:16:00 -410.751217 13.730259 BFGS: 167 09:16:00 -411.295193 13.225294 BFGS: 168 09:16:00 -411.803881 12.748198 BFGS: 169 09:16:00 -412.284615 12.285158 BFGS: 170 09:16:00 -412.743909 11.846903 BFGS: 171 09:16:01 -413.185269 11.416517 BFGS: 172 09:16:01 -413.612183 10.990447 BFGS: 173 09:16:01 -414.026456 10.564502 BFGS: 174 09:16:01 -414.429861 10.148237 BFGS: 175 09:16:01 -414.823368 9.723269 BFGS: 176 09:16:01 -415.207650 9.295220 BFGS: 177 09:16:01 -415.583374 8.863201 BFGS: 178 09:16:01 -415.951682 8.427048 BFGS: 179 09:16:01 -416.313837 7.982842 BFGS: 180 09:16:02 -416.670631 7.531563 BFGS: 181 09:16:02 -417.023816 7.079532 BFGS: 182 09:16:02 -417.374550 6.616007 BFGS: 183 09:16:02 -417.725032 6.148685 BFGS: 184 09:16:02 -418.078256 5.688428 BFGS: 185 09:16:02 -418.434005 5.212946 BFGS: 186 09:16:02 -418.796045 4.940682 BFGS: 187 09:16:02 -419.132744 4.997559 BFGS: 188 09:16:02 -419.440546 5.035615 BFGS: 189 09:16:03 -419.727366 5.059885 BFGS: 190 09:16:03 -419.998398 5.066846 BFGS: 191 09:16:03 -420.257368 5.064004 BFGS: 192 09:16:03 -420.506214 5.046026 BFGS: 193 09:16:03 -420.746625 5.017290 BFGS: 194 09:16:03 -420.979485 4.978515 BFGS: 195 09:16:03 -421.205392 4.929707 BFGS: 196 09:16:03 -421.424735 4.874711 BFGS: 197 09:16:03 -421.637450 4.809288 BFGS: 198 09:16:04 -421.843825 4.736150 BFGS: 199 09:16:04 -422.043827 4.655608 BFGS: 200 09:16:04 -422.237472 4.568030 BFGS: 201 09:16:04 -422.424754 4.473768 BFGS: 202 09:16:04 -422.605679 4.373166 BFGS: 203 09:16:04 -422.780264 4.266564 BFGS: 204 09:16:04 -422.948546 4.154290 BFGS: 205 09:16:04 -423.110697 4.040512 BFGS: 206 09:16:05 -423.266812 3.920934 BFGS: 207 09:16:05 -423.416728 3.798899 BFGS: 208 09:16:05 -423.560469 3.686820 BFGS: 209 09:16:05 -423.698398 3.566200 BFGS: 210 09:16:05 -423.830417 3.437785 BFGS: 211 09:16:05 -423.956799 3.302270 BFGS: 212 09:16:05 -424.077724 3.164968 BFGS: 213 09:16:05 -424.192891 3.018438 BFGS: 214 09:16:05 -424.302461 2.862995 BFGS: 215 09:16:06 -424.406666 2.703755 BFGS: 216 09:16:06 -424.505620 2.539725 BFGS: 217 09:16:06 -424.598589 2.536250 BFGS: 218 09:16:06 -424.686073 2.530747 BFGS: 219 09:16:06 -424.767921 2.523021 BFGS: 220 09:16:06 -424.843993 2.513698 BFGS: 221 09:16:06 -424.914205 2.501547 BFGS: 222 09:16:06 -424.978098 2.492450 BFGS: 223 09:16:06 -425.035982 2.483091 BFGS: 224 09:16:07 -425.087934 2.477172 BFGS: 225 09:16:07 -425.134184 2.477389 BFGS: 226 09:16:07 -425.172302 2.488471 BFGS: 227 09:16:07 -425.203856 2.514466 BFGS: 228 09:16:07 -425.234309 2.557444 BFGS: 229 09:16:07 -425.267896 2.617443 BFGS: 230 09:16:07 -425.301190 2.681113 BFGS: 231 09:16:07 -425.321649 2.700970 BFGS: 232 09:16:08 -425.334133 2.690910 BFGS: 233 09:16:08 -425.339737 2.676467 BFGS: 234 09:16:08 -425.342911 2.664191 BFGS: 235 09:16:08 -425.344632 2.658566 BFGS: 236 09:16:08 -425.347029 2.654375 BFGS: 237 09:16:08 -425.348113 2.656043 BFGS: 238 09:16:08 -425.348729 2.659286 BFGS: 239 09:16:08 -425.348993 2.661825 BFGS: 240 09:16:08 -425.349118 2.665008 BFGS: 241 09:16:08 -425.349158 2.666370 BFGS: 242 09:16:09 -425.349222 2.669987 BFGS: 243 09:16:09 -425.349250 2.671310 BFGS: 244 09:16:09 -425.349327 2.673890 BFGS: 245 09:16:09 -425.349436 2.675902 BFGS: 246 09:16:09 -425.349694 2.678532 BFGS: 247 09:16:09 -425.350176 2.681022 BFGS: 248 09:16:09 -425.351075 2.683103 BFGS: 249 09:16:09 -425.352604 2.684470 BFGS: 250 09:16:09 -425.355339 2.685811 BFGS: 251 09:16:09 -425.360792 2.689093 BFGS: 252 09:16:09 -425.373170 2.699339 BFGS: 253 09:16:10 -425.403727 2.730005 BFGS: 254 09:16:10 -425.483449 2.900611 BFGS: 255 09:16:10 -425.638527 3.268594 BFGS: 256 09:16:10 -425.877225 3.685885 BFGS: 257 09:16:10 -426.202537 4.151413 BFGS: 258 09:16:10 -426.600021 4.654458 BFGS: 259 09:16:10 -427.048252 5.286520 BFGS: 260 09:16:11 -427.525265 6.099966 BFGS: 261 09:16:11 -428.028729 6.955934 BFGS: 262 09:16:11 -428.550396 7.844089 BFGS: 263 09:16:11 -429.082889 8.750165 BFGS: 264 09:16:11 -429.625398 9.668375 BFGS: 265 09:16:11 -430.171917 10.586050 BFGS: 266 09:16:11 -430.720457 11.484242 BFGS: 267 09:16:11 -431.271589 12.357259 BFGS: 268 09:16:11 -431.817888 13.183814 BFGS: 269 09:16:12 -432.357656 13.948173 BFGS: 270 09:16:12 -432.898089 14.666234 BFGS: 271 09:16:12 -433.436479 15.320869 BFGS: 272 09:16:12 -433.975970 15.909780 BFGS: 273 09:16:12 -434.512388 16.429624 BFGS: 274 09:16:12 -435.039526 16.869838 BFGS: 275 09:16:12 -435.554679 17.235352 BFGS: 276 09:16:12 -436.066121 17.537344 BFGS: 277 09:16:13 -436.568045 17.765238 BFGS: 278 09:16:13 -437.064226 17.927416 BFGS: 279 09:16:13 -437.554756 18.024628 BFGS: 280 09:16:13 -438.051911 18.061008 BFGS: 281 09:16:13 -438.539192 18.013074 BFGS: 282 09:16:13 -439.034129 17.930634 BFGS: 283 09:16:13 -439.495459 17.726376 BFGS: 284 09:16:13 -439.952721 17.552033 BFGS: 285 09:16:14 -440.419783 17.256829 BFGS: 286 09:16:14 -440.902287 16.882788 BFGS: 287 09:16:14 -441.395033 16.605554 BFGS: 288 09:16:14 -441.906312 16.049116 BFGS: 289 09:16:14 -442.420377 15.608548 BFGS: 290 09:16:14 -442.962260 15.074240 BFGS: 291 09:16:14 -443.516954 14.520891 BFGS: 292 09:16:14 -444.092152 13.942471 BFGS: 293 09:16:15 -444.679644 13.350370 BFGS: 294 09:16:15 -445.280667 12.758793 BFGS: 295 09:16:15 -445.892952 12.166468 BFGS: 296 09:16:15 -446.512686 11.580365 BFGS: 297 09:16:15 -447.137742 11.002840 BFGS: 298 09:16:15 -447.760494 10.422468 BFGS: 299 09:16:15 -448.373660 9.839746 BFGS: 300 09:16:15 -448.963581 9.227392 BFGS: 301 09:16:15 -449.518427 8.593277 BFGS: 302 09:16:15 -450.017043 7.894184 BFGS: 303 09:16:16 -450.411783 7.176384 BFGS: 304 09:16:16 -450.697667 6.449117 BFGS: 305 09:16:16 -450.917780 5.684356 BFGS: 306 09:16:16 -451.119919 4.865655 BFGS: 307 09:16:16 -451.361866 3.930817 BFGS: 308 09:16:16 -451.664989 3.121621 BFGS: 309 09:16:16 -451.940681 3.315766 BFGS: 310 09:16:16 -452.343647 2.999066 BFGS: 311 09:16:16 -452.587065 2.462255 BFGS: 312 09:16:17 -452.763664 2.563002 BFGS: 313 09:16:17 -452.883620 3.318249 BFGS: 314 09:16:17 -452.913387 3.436863 BFGS: 315 09:16:17 -452.928140 3.676893 BFGS: 316 09:16:17 -452.965851 3.746477 BFGS: 317 09:16:17 -453.039934 3.780714 BFGS: 318 09:16:17 -453.226747 3.793936 BFGS: 319 09:16:17 -453.616298 3.931140 BFGS: 320 09:16:17 -454.302733 4.281825 BFGS: 321 09:16:17 -454.987014 4.652743 BFGS: 322 09:16:17 -455.672705 5.014914 BFGS: 323 09:16:17 -456.348839 5.294981 BFGS: 324 09:16:18 -457.001525 5.435136 BFGS: 325 09:16:18 -457.615862 5.378709 BFGS: 326 09:16:18 -458.183093 5.053190 BFGS: 327 09:16:18 -458.699553 4.424462 BFGS: 328 09:16:18 -459.175555 3.887180 BFGS: 329 09:16:18 -459.627403 3.331218 BFGS: 330 09:16:18 -460.090350 2.599425 BFGS: 331 09:16:18 -460.452718 2.110249 BFGS: 332 09:16:18 -460.797528 1.730344 BFGS: 333 09:16:18 -461.119614 1.390398 BFGS: 334 09:16:18 -461.422694 1.099888 BFGS: 335 09:16:19 -461.706861 0.866753 BFGS: 336 09:16:19 -461.966508 0.796829 BFGS: 337 09:16:19 -462.194971 0.675147 BFGS: 338 09:16:19 -462.365844 0.493425 BFGS: 339 09:16:19 -462.472281 0.657940 BFGS: 340 09:16:19 -462.499922 0.403910 BFGS: 341 09:16:19 -462.506899 0.455651 BFGS: 342 09:16:19 -462.511947 0.094500 BFGS: 343 09:16:19 -462.512648 0.047458 BFGS: 344 09:16:19 -462.512966 0.028592 BFGS: 345 09:16:19 -462.513092 0.025630 BFGS: 346 09:16:19 -462.513132 0.010984 BFGS: 347 09:16:19 -462.513139 0.004111 BFGS: 348 09:16:19 -462.513140 0.000995 BFGS: 349 09:16:20 -462.513140 0.000510 BFGS: 350 09:16:20 -462.513140 0.000309 BFGS: 351 09:16:20 -462.513140 0.000096 BFGS: 352 09:16:20 -462.513140 0.000012 BFGS: 353 09:16:20 -462.513140 0.000001 BFGS: 354 09:16:20 -462.513140 0.000000 BFGS: 355 09:16:20 -462.513140 0.000000 Minimization converged after 355 steps. Maximum force component: 7.843325981057795e-09 eV/Angstrom Maximum stress component: 6.659862196028189e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.56324881e-01 5.00000000e-01 8.79090190e-01] [3.43675119e-01 1.00000000e+00 3.79090190e-01] [8.43675119e-01 5.00000000e-01 6.20909810e-01] [6.56324881e-01 1.00000000e+00 1.20909810e-01] [8.43675119e-01 5.00000000e-01 1.20909810e-01] [6.56324881e-01 1.39209640e-11 6.20909810e-01] [1.56324881e-01 5.00000000e-01 3.79090190e-01] [3.43675119e-01 1.39209497e-11 8.79090190e-01] [1.39124455e-32 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.62900812e-11 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [1.78992319e-01 5.00000000e-01 1.25415047e-01] [3.21007681e-01 1.00000000e+00 6.25415047e-01] [8.21007681e-01 5.00000000e-01 3.74584953e-01] [6.78992319e-01 1.00000000e+00 8.74584953e-01] [8.21007681e-01 5.00000000e-01 8.74584953e-01] [6.78992319e-01 2.05732370e-12 3.74584953e-01] [1.78992319e-01 5.00000000e-01 6.25415047e-01] [3.21007681e-01 2.05738360e-12 1.25415047e-01]] cellpar = Cell([[6.466848705481674, 7.413699427504224e-35, 0.0], [-2.298496130032604e-34, 3.7727475833405486, 0.0], [0.0, 0.0, 9.132761199715826]]) 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] [ 7.84332598e-09 4.05557000e-10 2.58181590e-09] [-7.84332598e-09 -4.05557000e-10 2.58181590e-09] [-7.84332598e-09 4.05557000e-10 -2.58181590e-09] [ 7.84332598e-09 -4.05557000e-10 -2.58181590e-09] [-7.84332598e-09 -4.05557000e-10 -2.58181590e-09] [ 7.84332598e-09 4.05557000e-10 -2.58181590e-09] [ 7.84332598e-09 -4.05557000e-10 2.58181590e-09] [-7.84332598e-09 4.05557000e-10 2.58181590e-09] [-3.76264476e-43 6.17599862e-09 0.00000000e+00] [ 1.02028882e-29 -6.17599862e-09 -3.60223913e-30] [ 3.76264476e-43 -6.17599862e-09 3.60223913e-30] [ 1.02028882e-29 6.17599862e-09 0.00000000e+00] [-3.38676125e-09 -1.35178587e-09 -1.27725549e-09] [ 3.38676125e-09 1.35178587e-09 -1.27725549e-09] [ 3.38676125e-09 -1.35178587e-09 1.27725549e-09] [-3.38676125e-09 1.35178587e-09 1.27725549e-09] [ 3.38676125e-09 1.35178587e-09 1.27725549e-09] [-3.38676125e-09 -1.35178587e-09 1.27725549e-09] [-3.38676125e-09 1.35178587e-09 -1.27725549e-09] [ 3.38676125e-09 -1.35178587e-09 -1.27725549e-09]] stress = [ 6.65986220e-10 -1.44659125e-10 5.41794417e-10 0.00000000e+00 0.00000000e+00 -1.61666482e-32] energy per atom = -19.271380823362637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3BC2_oP24_60_ad_c_d, while relaxed is A3BC2_oP12_53_ah_d_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.