element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_114_4e_2e Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5822', '0.44847266', '0.13939213', '0.60833453', '0.0014858048', '0.82033515', '0.18311884', '0.20789', '0.73532794', '0.038575268', '0.82754485', '0.95594491', '0.11922585', '0.83451622', '0.19971779', '0.59751515', '0.72197188', '0.6556643', '0.57590187', '0.49003347'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.13939213 0.60833453 0.0014858 ] [0.82033515 0.18311884 0.20789 ] [0.73532794 0.03857527 0.82754485] [0.95594491 0.11922585 0.83451622] [0.19971779 0.59751515 0.72197188] [0.6556643 0.57590187 0.49003347]] spacegroup = 114 cell = [[11.5822, 0, 0], [0, 11.5822, 0], [0, 0, 5.1943]] ========================================= Step Time Energy fmax BFGS: 0 16:21:30 -256.008587 24.369576 BFGS: 1 16:21:30 -286.817637 21.617350 BFGS: 2 16:21:30 -309.235435 13.458086 BFGS: 3 16:21:30 -319.070985 15.301192 BFGS: 4 16:21:30 -332.237957 6.881460 BFGS: 5 16:21:31 -337.872971 7.018096 BFGS: 6 16:21:31 -341.941275 4.435107 BFGS: 7 16:21:31 -344.852349 4.252347 BFGS: 8 16:21:31 -347.116583 4.972535 BFGS: 9 16:21:31 -349.180238 5.505690 BFGS: 10 16:21:31 -351.202294 5.897114 BFGS: 11 16:21:31 -353.235025 6.227536 BFGS: 12 16:21:31 -355.258974 6.480466 BFGS: 13 16:21:32 -357.262102 6.676920 BFGS: 14 16:21:32 -359.222242 6.813852 BFGS: 15 16:21:32 -361.132728 6.896624 BFGS: 16 16:21:32 -362.997941 6.938453 BFGS: 17 16:21:32 -364.826298 6.942823 BFGS: 18 16:21:33 -366.624830 6.908390 BFGS: 19 16:21:33 -368.394902 6.843388 BFGS: 20 16:21:33 -370.129955 6.748137 BFGS: 21 16:21:33 -371.819514 6.615340 BFGS: 22 16:21:34 -373.456892 6.448946 BFGS: 23 16:21:34 -375.037511 6.318781 BFGS: 24 16:21:34 -376.568229 6.277650 BFGS: 25 16:21:34 -378.063048 6.226705 BFGS: 26 16:21:34 -379.545533 6.174107 BFGS: 27 16:21:35 -381.035684 6.127214 BFGS: 28 16:21:35 -382.544410 6.080810 BFGS: 29 16:21:35 -384.062906 6.035145 BFGS: 30 16:21:35 -385.598209 5.994845 BFGS: 31 16:21:35 -387.148226 5.955993 BFGS: 32 16:21:35 -388.713835 5.918503 BFGS: 33 16:21:36 -390.289987 5.879039 BFGS: 34 16:21:36 -391.878690 5.850995 BFGS: 35 16:21:36 -393.477650 6.021553 BFGS: 36 16:21:36 -395.086392 6.209665 BFGS: 37 16:21:36 -396.701144 6.384469 BFGS: 38 16:21:37 -398.318379 6.561999 BFGS: 39 16:21:37 -399.935474 6.742933 BFGS: 40 16:21:37 -401.547723 6.939708 BFGS: 41 16:21:37 -403.154826 7.158530 BFGS: 42 16:21:38 -404.754785 7.406326 BFGS: 43 16:21:38 -406.343764 7.692424 BFGS: 44 16:21:38 -407.917898 8.009583 BFGS: 45 16:21:38 -409.473715 8.361143 BFGS: 46 16:21:38 -411.008441 8.740232 BFGS: 47 16:21:39 -412.518216 9.137909 BFGS: 48 16:21:39 -414.001071 9.539554 BFGS: 49 16:21:39 -415.459217 9.943503 BFGS: 50 16:21:39 -416.897511 10.337156 BFGS: 51 16:21:39 -418.323361 10.717061 BFGS: 52 16:21:40 -419.748378 11.073671 BFGS: 53 16:21:40 -421.175420 11.415702 BFGS: 54 16:21:40 -422.609421 11.728296 BFGS: 55 16:21:40 -424.061172 12.023241 BFGS: 56 16:21:40 -425.535410 12.291225 BFGS: 57 16:21:40 -426.982072 12.528122 BFGS: 58 16:21:40 -428.481272 12.873750 BFGS: 59 16:21:40 -430.245589 13.278766 BFGS: 60 16:21:41 -432.665042 13.532660 BFGS: 61 16:21:41 -436.262804 13.219296 BFGS: 62 16:21:41 -441.073730 12.928699 BFGS: 63 16:21:41 -446.844869 11.986331 BFGS: 64 16:21:41 -452.468473 12.063688 BFGS: 65 16:21:41 -459.286684 12.327128 BFGS: 66 16:21:41 -465.793084 13.315604 BFGS: 67 16:21:41 -469.857614 14.061030 BFGS: 68 16:21:42 -471.951102 14.060189 BFGS: 69 16:21:42 -473.702266 13.752145 BFGS: 70 16:21:42 -475.317022 13.305293 BFGS: 71 16:21:42 -476.830222 12.816888 BFGS: 72 16:21:42 -478.267169 12.296901 BFGS: 73 16:21:42 -479.643547 11.759175 BFGS: 74 16:21:42 -480.974739 11.194973 BFGS: 75 16:21:42 -482.271818 10.608146 BFGS: 76 16:21:42 -483.545196 9.997315 BFGS: 77 16:21:42 -484.802646 9.371311 BFGS: 78 16:21:43 -486.051942 8.723660 BFGS: 79 16:21:43 -487.297688 8.061356 BFGS: 80 16:21:43 -488.543206 7.390113 BFGS: 81 16:21:43 -489.790889 6.763324 BFGS: 82 16:21:43 -491.042123 6.587472 BFGS: 83 16:21:43 -492.297407 6.430555 BFGS: 84 16:21:43 -493.556813 6.297337 BFGS: 85 16:21:43 -494.819756 6.193335 BFGS: 86 16:21:43 -496.087043 6.126744 BFGS: 87 16:21:43 -497.356789 6.097562 BFGS: 88 16:21:44 -498.628679 6.697935 BFGS: 89 16:21:44 -499.903778 7.497150 BFGS: 90 16:21:44 -501.176600 8.382684 BFGS: 91 16:21:44 -502.447494 9.346282 BFGS: 92 16:21:44 -503.715955 10.377788 BFGS: 93 16:21:44 -504.982303 11.476474 BFGS: 94 16:21:44 -506.246304 12.628806 BFGS: 95 16:21:44 -507.507110 13.836807 BFGS: 96 16:21:44 -508.764442 15.075481 BFGS: 97 16:21:44 -510.016244 16.359510 BFGS: 98 16:21:45 -511.264082 17.633287 BFGS: 99 16:21:45 -512.506961 18.942092 BFGS: 100 16:21:45 -513.722249 20.144199 BFGS: 101 16:21:45 -514.896619 21.296153 BFGS: 102 16:21:45 -516.026760 22.347159 BFGS: 103 16:21:45 -517.137341 23.327178 BFGS: 104 16:21:45 -518.247061 24.270182 BFGS: 105 16:21:45 -519.394064 25.191091 BFGS: 106 16:21:46 -520.630662 26.119821 BFGS: 107 16:21:46 -521.927656 27.020074 BFGS: 108 16:21:46 -523.247467 27.827293 BFGS: 109 16:21:46 -524.569998 28.594795 BFGS: 110 16:21:46 -525.873201 29.653632 BFGS: 111 16:21:46 -527.153906 30.493560 BFGS: 112 16:21:46 -528.427226 31.153937 BFGS: 113 16:21:46 -529.719568 31.692764 BFGS: 114 16:21:46 -531.039644 32.157980 BFGS: 115 16:21:47 -532.341200 32.618361 BFGS: 116 16:21:47 -533.644335 33.042408 BFGS: 117 16:21:47 -534.971761 33.335974 BFGS: 118 16:21:47 -536.339472 33.525304 BFGS: 119 16:21:47 -537.775055 33.576991 BFGS: 120 16:21:47 -539.297443 33.520585 BFGS: 121 16:21:47 -540.940252 33.342478 BFGS: 122 16:21:47 -542.726145 33.063153 BFGS: 123 16:21:48 -544.682271 32.663129 BFGS: 124 16:21:48 -546.827117 32.160406 BFGS: 125 16:21:48 -549.177572 31.549222 BFGS: 126 16:21:48 -551.746830 30.832821 BFGS: 127 16:21:48 -554.543380 30.018362 BFGS: 128 16:21:48 -557.576527 29.120166 BFGS: 129 16:21:48 -560.854351 28.138012 BFGS: 130 16:21:49 -564.240072 27.138528 BFGS: 131 16:21:49 -567.639429 26.137290 BFGS: 132 16:21:49 -571.055341 25.167190 BFGS: 133 16:21:49 -574.532460 24.189004 BFGS: 134 16:21:49 -578.104306 23.513175 BFGS: 135 16:21:49 -581.804683 23.238282 BFGS: 136 16:21:49 -585.678237 22.933870 BFGS: 137 16:21:50 -589.742953 22.610737 BFGS: 138 16:21:50 -593.970333 22.274630 BFGS: 139 16:21:50 -598.291169 21.938848 BFGS: 140 16:21:50 -602.568638 21.631412 BFGS: 141 16:21:50 -606.547405 21.430328 BFGS: 142 16:21:50 -610.485753 21.215360 BFGS: 143 16:21:51 -615.494108 20.852047 BFGS: 144 16:21:51 -621.204912 20.489700 BFGS: 145 16:21:51 -625.743393 20.320238 BFGS: 146 16:21:51 -629.336425 20.155305 BFGS: 147 16:21:51 -632.449432 19.983052 BFGS: 148 16:21:51 -635.331596 19.741090 BFGS: 149 16:21:52 -638.119823 19.464631 BFGS: 150 16:21:52 -640.847845 19.094870 BFGS: 151 16:21:52 -643.552312 18.664692 BFGS: 152 16:21:52 -646.214534 18.101726 BFGS: 153 16:21:52 -648.836203 17.450549 BFGS: 154 16:21:52 -651.345184 16.657781 BFGS: 155 16:21:53 -653.710491 16.503849 BFGS: 156 16:21:53 -655.885183 16.324718 BFGS: 157 16:21:53 -657.919018 16.165329 BFGS: 158 16:21:53 -659.812769 16.335444 BFGS: 159 16:21:53 -661.613237 16.392010 BFGS: 160 16:21:53 -663.325110 16.603919 BFGS: 161 16:21:54 -664.995807 16.729205 BFGS: 162 16:21:54 -666.622546 17.011749 BFGS: 163 16:21:54 -668.242999 17.214730 BFGS: 164 16:21:54 -669.853795 17.561329 BFGS: 165 16:21:54 -671.479093 17.829149 BFGS: 166 16:21:54 -673.108468 18.190267 BFGS: 167 16:21:54 -674.748995 18.480993 BFGS: 168 16:21:55 -676.385187 18.825729 BFGS: 169 16:21:55 -678.012964 19.086119 BFGS: 170 16:21:55 -679.613933 19.363307 BFGS: 171 16:21:55 -681.181593 19.527367 BFGS: 172 16:21:55 -682.705483 19.679080 BFGS: 173 16:21:55 -684.189620 19.705112 BFGS: 174 16:21:55 -685.633829 19.704982 BFGS: 175 16:21:56 -687.053339 19.577422 BFGS: 176 16:21:56 -688.397294 19.432474 BFGS: 177 16:21:56 -689.687493 19.182328 BFGS: 178 16:21:56 -690.946838 18.913997 BFGS: 179 16:21:56 -692.203924 18.562319 BFGS: 180 16:21:56 -693.473557 18.168781 BFGS: 181 16:21:56 -694.771707 18.180674 BFGS: 182 16:21:56 -696.115226 18.151615 BFGS: 183 16:21:57 -697.508220 18.021617 BFGS: 184 16:21:57 -698.868793 17.795032 BFGS: 185 16:21:57 -700.194767 17.476595 BFGS: 186 16:21:57 -701.479997 17.093594 BFGS: 187 16:21:57 -702.726954 16.642366 BFGS: 188 16:21:57 -703.941116 16.146003 BFGS: 189 16:21:57 -705.136247 15.621205 BFGS: 190 16:21:57 -706.285849 15.284839 BFGS: 191 16:21:57 -707.470560 15.286443 BFGS: 192 16:21:57 -708.559897 15.250778 BFGS: 193 16:21:57 -709.804800 15.239621 BFGS: 194 16:21:58 -711.051894 15.215302 BFGS: 195 16:21:58 -712.305180 15.182232 BFGS: 196 16:21:58 -713.557033 15.138089 BFGS: 197 16:21:58 -714.809508 15.083873 BFGS: 198 16:21:58 -716.064315 15.017830 BFGS: 199 16:21:58 -717.318181 14.940571 BFGS: 200 16:21:58 -718.575617 14.851603 BFGS: 201 16:21:58 -719.826608 14.752128 BFGS: 202 16:21:58 -721.081904 14.642513 BFGS: 203 16:21:58 -722.340154 14.524257 BFGS: 204 16:21:58 -723.599664 14.397840 BFGS: 205 16:21:59 -724.854275 14.268233 BFGS: 206 16:21:59 -726.105577 14.131021 BFGS: 207 16:21:59 -727.354301 13.991199 BFGS: 208 16:21:59 -728.594412 13.852071 BFGS: 209 16:21:59 -729.828127 13.709136 BFGS: 210 16:21:59 -731.057637 13.874425 BFGS: 211 16:21:59 -732.282380 14.156702 BFGS: 212 16:21:59 -733.502574 14.430135 BFGS: 213 16:21:59 -734.716452 14.688332 BFGS: 214 16:22:00 -735.927501 14.929824 BFGS: 215 16:22:00 -737.135017 15.154751 BFGS: 216 16:22:00 -738.337883 15.364314 BFGS: 217 16:22:00 -739.534931 15.548746 BFGS: 218 16:22:00 -740.723777 15.726510 BFGS: 219 16:22:00 -741.911079 15.863672 BFGS: 220 16:22:00 -743.099652 15.999470 BFGS: 221 16:22:01 -744.287990 16.093947 BFGS: 222 16:22:01 -745.477807 16.186240 BFGS: 223 16:22:01 -746.665605 16.238684 BFGS: 224 16:22:01 -747.857007 16.285843 BFGS: 225 16:22:01 -749.053944 16.294711 BFGS: 226 16:22:01 -750.249680 16.302468 BFGS: 227 16:22:01 -751.445814 16.280763 BFGS: 228 16:22:02 -752.624378 16.253684 BFGS: 229 16:22:02 -753.801517 16.199418 BFGS: 230 16:22:02 -754.967144 16.146300 BFGS: 231 16:22:02 -756.127156 16.061741 BFGS: 232 16:22:02 -757.274863 15.978157 BFGS: 233 16:22:02 -758.419115 16.100263 BFGS: 234 16:22:02 -759.568050 16.276342 BFGS: 235 16:22:03 -760.728068 16.455024 BFGS: 236 16:22:03 -761.904061 16.640801 BFGS: 237 16:22:03 -763.098388 16.829079 BFGS: 238 16:22:03 -764.319089 17.027005 BFGS: 239 16:22:03 -765.574584 17.224547 BFGS: 240 16:22:03 -766.863828 17.424094 BFGS: 241 16:22:04 -768.206159 17.619862 BFGS: 242 16:22:04 -769.602049 17.806892 BFGS: 243 16:22:04 -771.068998 17.977019 BFGS: 244 16:22:04 -772.557124 18.124135 BFGS: 245 16:22:04 -774.032005 18.236198 BFGS: 246 16:22:04 -775.501434 18.316454 BFGS: 247 16:22:04 -776.976474 18.359023 BFGS: 248 16:22:05 -778.466463 18.364709 BFGS: 249 16:22:05 -779.974735 18.338229 BFGS: 250 16:22:05 -781.506233 18.280780 BFGS: 251 16:22:05 -783.066896 18.189887 BFGS: 252 16:22:05 -784.659859 18.070072 BFGS: 253 16:22:05 -786.289299 17.919996 BFGS: 254 16:22:05 -787.954786 17.751633 BFGS: 255 16:22:05 -789.658953 17.561724 BFGS: 256 16:22:06 -791.402214 17.432976 BFGS: 257 16:22:06 -793.103596 17.285630 BFGS: 258 16:22:06 -794.742626 17.090237 BFGS: 259 16:22:06 -796.313455 16.875328 BFGS: 260 16:22:06 -797.826075 16.618886 BFGS: 261 16:22:06 -799.278993 16.410950 BFGS: 262 16:22:07 -800.683569 16.264964 BFGS: 263 16:22:07 -802.050901 16.140635 BFGS: 264 16:22:07 -803.384902 16.031032 BFGS: 265 16:22:07 -804.686464 15.929106 BFGS: 266 16:22:07 -805.970045 15.849692 BFGS: 267 16:22:07 -807.234763 15.779942 BFGS: 268 16:22:08 -808.486425 15.724708 BFGS: 269 16:22:08 -809.726528 15.670494 BFGS: 270 16:22:08 -810.970340 15.628200 BFGS: 271 16:22:08 -812.204516 16.038674 BFGS: 272 16:22:08 -813.443429 16.593810 BFGS: 273 16:22:09 -814.681630 17.135786 BFGS: 274 16:22:09 -815.926035 17.664506 BFGS: 275 16:22:09 -817.171061 18.171518 BFGS: 276 16:22:09 -818.423566 18.655998 BFGS: 277 16:22:09 -819.668014 19.124287 BFGS: 278 16:22:09 -820.935649 19.539225 BFGS: 279 16:22:09 -822.177056 19.960167 BFGS: 280 16:22:10 -823.454711 20.295163 BFGS: 281 16:22:10 -824.682900 20.657731 BFGS: 282 16:22:10 -825.959085 20.899580 BFGS: 283 16:22:10 -827.177617 21.176041 BFGS: 284 16:22:10 -828.430865 21.323913 BFGS: 285 16:22:10 -829.628828 21.493877 BFGS: 286 16:22:10 -830.845367 21.536055 BFGS: 287 16:22:10 -832.004481 21.592612 BFGS: 288 16:22:10 -833.163046 21.530622 BFGS: 289 16:22:11 -834.266776 21.467649 BFGS: 290 16:22:11 -835.364521 21.288469 BFGS: 291 16:22:11 -836.397532 21.142136 BFGS: 292 16:22:11 -837.429833 20.867692 BFGS: 293 16:22:11 -838.401342 20.660815 BFGS: 294 16:22:11 -839.369384 20.352755 BFGS: 295 16:22:11 -840.288670 20.129069 BFGS: 296 16:22:11 -841.214050 19.820751 BFGS: 297 16:22:11 -842.092746 19.667502 BFGS: 298 16:22:12 -842.995600 19.543896 BFGS: 299 16:22:12 -843.849194 19.435240 BFGS: 300 16:22:12 -844.726744 19.317660 BFGS: 301 16:22:12 -845.582226 19.214388 BFGS: 302 16:22:12 -846.649120 19.017142 BFGS: 303 16:22:12 -847.715718 18.822301 BFGS: 304 16:22:12 -848.851782 18.616074 BFGS: 305 16:22:12 -850.128018 18.387150 BFGS: 306 16:22:12 -851.621761 18.129356 BFGS: 307 16:22:13 -853.410904 17.837556 BFGS: 308 16:22:13 -855.584524 17.508714 BFGS: 309 16:22:13 -858.233971 17.138975 BFGS: 310 16:22:13 -861.414003 16.722154 BFGS: 311 16:22:13 -865.130886 16.262694 BFGS: 312 16:22:13 -869.303709 15.757758 BFGS: 313 16:22:13 -873.707462 15.996204 BFGS: 314 16:22:13 -877.970212 16.354000 BFGS: 315 16:22:13 -881.867062 16.576403 BFGS: 316 16:22:14 -885.323875 16.693104 BFGS: 317 16:22:14 -888.376908 16.744235 BFGS: 318 16:22:14 -891.107967 16.756659 BFGS: 319 16:22:14 -893.597870 16.747158 BFGS: 320 16:22:14 -895.907019 16.714992 BFGS: 321 16:22:14 -898.083244 16.665057 BFGS: 322 16:22:14 -900.160275 16.606688 BFGS: 323 16:22:14 -902.162531 16.541814 BFGS: 324 16:22:14 -904.107702 16.473992 BFGS: 325 16:22:15 -906.008644 16.403712 BFGS: 326 16:22:15 -907.874638 16.336860 BFGS: 327 16:22:15 -909.713244 16.279260 BFGS: 328 16:22:15 -911.527549 16.216423 BFGS: 329 16:22:15 -913.322400 16.150451 BFGS: 330 16:22:15 -915.102832 16.079275 BFGS: 331 16:22:15 -916.875595 16.003840 BFGS: 332 16:22:15 -918.641213 15.923373 BFGS: 333 16:22:16 -920.398027 15.841869 BFGS: 334 16:22:16 -922.146308 15.764035 BFGS: 335 16:22:16 -923.888910 15.691830 BFGS: 336 16:22:16 -925.631578 15.681212 BFGS: 337 16:22:16 -927.376178 15.966405 BFGS: 338 16:22:16 -929.130332 16.256177 BFGS: 339 16:22:16 -930.896184 16.553356 BFGS: 340 16:22:16 -932.681382 16.853354 BFGS: 341 16:22:16 -934.490041 17.155687 BFGS: 342 16:22:17 -936.326925 17.456169 BFGS: 343 16:22:17 -938.196881 17.753855 BFGS: 344 16:22:17 -940.104238 18.045609 BFGS: 345 16:22:17 -942.054021 18.328403 BFGS: 346 16:22:17 -944.051386 18.603307 BFGS: 347 16:22:17 -946.101215 18.866900 BFGS: 348 16:22:18 -948.210191 19.118373 BFGS: 349 16:22:18 -950.380210 19.350599 BFGS: 350 16:22:18 -952.618882 19.569780 BFGS: 351 16:22:18 -954.988609 19.719160 BFGS: 352 16:22:19 -957.400631 19.877758 BFGS: 353 16:22:19 -959.960687 20.023575 BFGS: 354 16:22:19 -962.585381 20.103017 BFGS: 355 16:22:19 -965.301817 20.174956 BFGS: 356 16:22:19 -968.095725 20.196785 BFGS: 357 16:22:19 -970.970463 20.192376 BFGS: 358 16:22:19 -973.915263 20.141304 BFGS: 359 16:22:20 -976.923825 20.050593 BFGS: 360 16:22:20 -979.976476 19.906453 BFGS: 361 16:22:20 -983.063081 19.716212 BFGS: 362 16:22:20 -986.157043 19.472537 BFGS: 363 16:22:20 -989.279058 19.149516 BFGS: 364 16:22:20 -992.455801 18.724761 BFGS: 365 16:22:20 -995.714843 18.173320 BFGS: 366 16:22:20 -999.072782 17.483530 BFGS: 367 16:22:20 -1002.526342 16.655781 BFGS: 368 16:22:21 -1006.041530 15.711642 BFGS: 369 16:22:21 -1009.556711 14.702537 BFGS: 370 16:22:21 -1012.986864 13.704929 BFGS: 371 16:22:21 -1016.246754 12.883750 BFGS: 372 16:22:21 -1019.260472 12.169363 BFGS: 373 16:22:21 -1021.979739 12.103945 BFGS: 374 16:22:22 -1024.393677 13.541013 BFGS: 375 16:22:22 -1026.554235 15.093048 BFGS: 376 16:22:22 -1028.607509 16.682002 BFGS: 377 16:22:22 -1030.808784 18.200586 BFGS: 378 16:22:22 -1033.437348 19.538052 BFGS: 379 16:22:22 -1036.703071 20.614387 BFGS: 380 16:22:23 -1040.731827 21.377924 BFGS: 381 16:22:23 -1045.199638 21.820427 BFGS: 382 16:22:23 -1049.648247 22.019371 BFGS: 383 16:22:23 -1054.023330 22.081286 BFGS: 384 16:22:23 -1058.294258 22.054505 BFGS: 385 16:22:24 -1062.452264 21.946518 BFGS: 386 16:22:24 -1066.511635 21.750397 BFGS: 387 16:22:24 -1070.491631 21.453055 BFGS: 388 16:22:24 -1074.427438 21.038068 BFGS: 389 16:22:24 -1078.363692 20.479433 BFGS: 390 16:22:25 -1082.358759 19.759508 BFGS: 391 16:22:25 -1086.494704 18.843142 BFGS: 392 16:22:25 -1090.376127 17.816880 BFGS: 393 16:22:25 -1094.103740 17.744511 BFGS: 394 16:22:26 -1097.954010 17.465184 BFGS: 395 16:22:26 -1102.254354 16.731760 BFGS: 396 16:22:26 -1106.652031 16.939232 BFGS: 397 16:22:26 -1110.883143 19.567491 BFGS: 398 16:22:26 -1114.800629 20.962205 BFGS: 399 16:22:27 -1118.020023 20.783257 BFGS: 400 16:22:27 -1120.464562 18.026129 BFGS: 401 16:22:27 -1124.334436 16.914421 BFGS: 402 16:22:27 -1128.065268 16.336389 BFGS: 403 16:22:27 -1129.970353 15.634551 BFGS: 404 16:22:27 -1131.325231 15.124742 BFGS: 405 16:22:28 -1132.382081 14.628937 BFGS: 406 16:22:28 -1133.400052 14.168127 BFGS: 407 16:22:28 -1134.396320 13.696922 BFGS: 408 16:22:28 -1135.466333 13.217431 BFGS: 409 16:22:28 -1136.631432 13.408647 BFGS: 410 16:22:29 -1137.946989 13.785171 BFGS: 411 16:22:29 -1139.437835 13.961573 BFGS: 412 16:22:29 -1141.144933 14.428852 BFGS: 413 16:22:29 -1143.067335 15.382728 BFGS: 414 16:22:29 -1145.196390 16.457978 BFGS: 415 16:22:30 -1147.485274 17.664801 BFGS: 416 16:22:30 -1149.868812 18.980586 BFGS: 417 16:22:30 -1152.265723 20.400084 BFGS: 418 16:22:30 -1154.619390 21.893430 BFGS: 419 16:22:30 -1156.895754 23.445320 BFGS: 420 16:22:31 -1159.103991 25.008140 BFGS: 421 16:22:31 -1161.275518 26.544187 BFGS: 422 16:22:31 -1163.441243 28.027758 BFGS: 423 16:22:31 -1165.645732 29.409023 BFGS: 424 16:22:31 -1167.910719 30.658841 BFGS: 425 16:22:31 -1170.257410 31.761994 BFGS: 426 16:22:32 -1172.715105 32.697962 BFGS: 427 16:22:32 -1175.316602 33.437837 BFGS: 428 16:22:32 -1178.087689 33.945743 BFGS: 429 16:22:32 -1181.071322 34.175259 BFGS: 430 16:22:32 -1184.358407 34.038538 BFGS: 431 16:22:33 -1188.068724 33.413863 BFGS: 432 16:22:33 -1192.079439 32.186731 BFGS: 433 16:22:33 -1196.711587 30.111276 BFGS: 434 16:22:33 -1202.805452 26.664261 BFGS: 435 16:22:33 -1209.419120 23.616390 BFGS: 436 16:22:33 -1214.393795 22.479260 BFGS: 437 16:22:34 -1219.464302 21.244279 BFGS: 438 16:22:34 -1222.755749 20.187410 BFGS: 439 16:22:34 -1226.789418 17.829085 BFGS: 440 16:22:34 -1228.818787 15.406661 BFGS: 441 16:22:34 -1229.687405 14.182006 BFGS: 442 16:22:34 -1230.358304 13.735135 BFGS: 443 16:22:34 -1230.915137 11.950799 BFGS: 444 16:22:34 -1231.320483 11.168223 BFGS: 445 16:22:35 -1231.680755 9.623150 BFGS: 446 16:22:35 -1231.919679 10.010810 BFGS: 447 16:22:35 -1232.224284 10.648388 BFGS: 448 16:22:35 -1232.442783 11.351089 BFGS: 449 16:22:35 -1232.762863 12.060803 BFGS: 450 16:22:36 -1233.191179 12.425287 BFGS: 451 16:22:36 -1233.899792 12.497650 BFGS: 452 16:22:36 -1234.813393 12.046740 BFGS: 453 16:22:36 -1235.882394 11.332575 BFGS: 454 16:22:36 -1236.764900 10.515054 BFGS: 455 16:22:37 -1237.242694 10.314977 BFGS: 456 16:22:37 -1237.700475 10.201911 BFGS: 457 16:22:37 -1238.098007 10.456096 BFGS: 458 16:22:37 -1238.316749 10.611808 BFGS: 459 16:22:37 -1238.490919 10.748804 BFGS: 460 16:22:37 -1238.696030 10.728839 BFGS: 461 16:22:38 -1239.125260 10.766837 BFGS: 462 16:22:38 -1239.852443 10.824237 BFGS: 463 16:22:38 -1241.013742 11.081451 BFGS: 464 16:22:38 -1242.025735 10.898802 BFGS: 465 16:22:38 -1242.975503 10.977008 BFGS: 466 16:22:38 -1243.911113 11.105350 BFGS: 467 16:22:38 -1244.808150 10.988158 BFGS: 468 16:22:38 -1245.644231 10.554802 BFGS: 469 16:22:39 -1246.448235 9.827573 BFGS: 470 16:22:39 -1247.381963 9.098408 BFGS: 471 16:22:39 -1248.543834 8.914050 BFGS: 472 16:22:39 -1249.610651 8.921898 BFGS: 473 16:22:39 -1250.627896 9.230362 BFGS: 474 16:22:39 -1251.356534 10.276215 BFGS: 475 16:22:39 -1252.205661 11.549574 BFGS: 476 16:22:39 -1252.944856 11.842270 BFGS: 477 16:22:39 -1254.117960 11.093150 BFGS: 478 16:22:39 -1254.723100 10.252124 BFGS: 479 16:22:40 -1255.211764 8.854477 BFGS: 480 16:22:40 -1255.583867 8.779358 BFGS: 481 16:22:40 -1256.063197 8.627639 BFGS: 482 16:22:40 -1256.828006 8.259789 BFGS: 483 16:22:40 -1257.815335 7.934118 BFGS: 484 16:22:41 -1258.928143 7.731598 BFGS: 485 16:22:41 -1260.170938 7.775689 BFGS: 486 16:22:41 -1261.504713 8.458043 BFGS: 487 16:22:41 -1262.824151 9.104076 BFGS: 488 16:22:41 -1264.147356 9.729638 BFGS: 489 16:22:41 -1265.463806 10.346438 BFGS: 490 16:22:41 -1266.761650 10.953618 BFGS: 491 16:22:41 -1268.030492 11.559890 BFGS: 492 16:22:41 -1269.284246 12.156078 BFGS: 493 16:22:41 -1270.541899 12.766113 BFGS: 494 16:22:42 -1271.825997 13.373067 BFGS: 495 16:22:42 -1273.157765 13.991288 BFGS: 496 16:22:42 -1274.568005 14.594082 BFGS: 497 16:22:42 -1276.089673 15.916963 BFGS: 498 16:22:42 -1277.752594 17.495696 BFGS: 499 16:22:42 -1279.563009 19.198475 BFGS: 500 16:22:42 -1281.485674 20.864850 BFGS: 501 16:22:42 -1283.399526 22.474013 BFGS: 502 16:22:42 -1285.087990 23.754404 BFGS: 503 16:22:42 -1286.480767 25.021355 BFGS: 504 16:22:43 -1287.399923 26.006526 BFGS: 505 16:22:43 -1288.043969 27.321464 BFGS: 506 16:22:43 -1288.551368 28.789323 BFGS: 507 16:22:43 -1289.504173 28.934331 BFGS: 508 16:22:43 -1290.530951 28.741597 BFGS: 509 16:22:43 -1291.389674 27.217522 BFGS: 510 16:22:43 -1292.074908 24.525031 BFGS: 511 16:22:43 -1292.658353 23.177775 BFGS: 512 16:22:43 -1292.964015 22.142908 BFGS: 513 16:22:43 -1293.088923 22.368543 BFGS: 514 16:22:43 -1293.197692 21.923498 BFGS: 515 16:22:43 -1293.420800 21.432594 BFGS: 516 16:22:44 -1293.690083 20.541368 BFGS: 517 16:22:44 -1293.990150 19.557673 BFGS: 518 16:22:44 -1294.469298 18.852942 BFGS: 519 16:22:44 -1295.222833 18.063262 BFGS: 520 16:22:44 -1296.183799 17.326657 BFGS: 521 16:22:44 -1297.559912 17.081476 BFGS: 522 16:22:44 -1298.927811 17.830421 BFGS: 523 16:22:44 -1300.581544 18.035589 BFGS: 524 16:22:44 -1302.438976 18.625775 BFGS: 525 16:22:44 -1304.297795 19.133230 BFGS: 526 16:22:44 -1306.119992 19.497760 BFGS: 527 16:22:45 -1307.899918 19.715248 BFGS: 528 16:22:45 -1309.619604 19.751889 BFGS: 529 16:22:45 -1311.264572 19.589366 BFGS: 530 16:22:45 -1312.842586 19.213622 BFGS: 531 16:22:45 -1314.398183 19.751851 BFGS: 532 16:22:45 -1316.016043 20.435641 BFGS: 533 16:22:45 -1317.827980 21.018377 BFGS: 534 16:22:45 -1320.015733 21.583547 BFGS: 535 16:22:45 -1322.579296 21.809854 BFGS: 536 16:22:45 -1325.608336 22.186192 BFGS: 537 16:22:45 -1328.065522 20.967276 BFGS: 538 16:22:46 -1330.583711 21.660390 BFGS: 539 16:22:46 -1331.911971 22.025678 BFGS: 540 16:22:46 -1332.997420 23.859966 BFGS: 541 16:22:46 -1334.217301 24.992683 BFGS: 542 16:22:46 -1334.718669 25.936224 BFGS: 543 16:22:46 -1335.069847 24.779196 BFGS: 544 16:22:46 -1335.999138 22.783195 BFGS: 545 16:22:46 -1336.752555 21.420557 BFGS: 546 16:22:46 -1337.535906 20.836318 BFGS: 547 16:22:46 -1338.261887 20.672220 BFGS: 548 16:22:46 -1338.874351 20.587275 BFGS: 549 16:22:47 -1339.426373 20.594256 BFGS: 550 16:22:47 -1339.925064 20.458094 BFGS: 551 16:22:47 -1340.370865 20.320884 BFGS: 552 16:22:47 -1340.732513 20.948997 BFGS: 553 16:22:47 -1340.943473 20.617010 BFGS: 554 16:22:47 -1341.060985 21.271786 BFGS: 555 16:22:47 -1341.102810 20.365280 BFGS: 556 16:22:47 -1341.185059 20.819388 BFGS: 557 16:22:47 -1341.223238 21.500019 BFGS: 558 16:22:47 -1341.243561 21.944777 BFGS: 559 16:22:47 -1341.255231 22.299104 BFGS: 560 16:22:48 -1341.262017 22.503844 BFGS: 561 16:22:48 -1341.266137 22.624381 BFGS: 562 16:22:48 -1341.269160 22.664762 BFGS: 563 16:22:48 -1341.271129 22.655870 BFGS: 564 16:22:48 -1341.272266 22.615871 BFGS: 565 16:22:48 -1341.272844 22.582592 BFGS: 566 16:22:48 -1341.273135 22.556250 BFGS: 567 16:22:48 -1341.273275 22.544428 BFGS: 568 16:22:48 -1341.273353 22.537915 BFGS: 569 16:22:48 -1341.273393 22.538633 BFGS: 570 16:22:48 -1341.273420 22.542270 BFGS: 571 16:22:49 -1341.273431 22.545327 BFGS: 572 16:22:49 -1341.273438 22.550534 BFGS: 573 16:22:49 -1341.273439 22.550970 BFGS: 574 16:22:49 -1341.273440 22.551390 BFGS: 575 16:22:49 -1341.273440 22.551325 BFGS: 576 16:22:49 -1341.273440 22.551071 BFGS: 577 16:22:49 -1341.273440 22.551036 BFGS: 578 16:22:49 -1341.273440 22.550984 BFGS: 579 16:22:49 -1341.273441 22.550862 BFGS: 580 16:22:49 -1341.273443 22.550731 BFGS: 581 16:22:49 -1341.273447 22.550469 BFGS: 582 16:22:50 -1341.273459 22.550104 BFGS: 583 16:22:50 -1341.273489 22.549454 BFGS: 584 16:22:50 -1341.273570 22.548423 BFGS: 585 16:22:50 -1341.273781 22.546666 BFGS: 586 16:22:50 -1341.274335 22.543776 BFGS: 587 16:22:50 -1341.275790 22.540707 BFGS: 588 16:22:50 -1341.279603 22.526287 BFGS: 589 16:22:50 -1341.289330 22.508334 BFGS: 590 16:22:50 -1341.315045 22.483465 BFGS: 591 16:22:50 -1341.383921 22.447136 BFGS: 592 16:22:50 -1341.561639 22.380653 BFGS: 593 16:22:51 -1342.025124 22.297578 BFGS: 594 16:22:51 -1343.248698 22.212375 BFGS: 595 16:22:51 -1346.408121 22.269399 BFGS: 596 16:22:51 -1351.972262 22.574277 BFGS: 597 16:22:51 -1357.602875 22.820411 BFGS: 598 16:22:51 -1363.541519 22.959544 BFGS: 599 16:22:51 -1369.756643 23.000450 BFGS: 600 16:22:51 -1376.323356 22.880487 BFGS: 601 16:22:51 -1382.980527 22.616416 BFGS: 602 16:22:51 -1390.128591 22.127122 BFGS: 603 16:22:51 -1396.596363 21.485940 BFGS: 604 16:22:52 -1404.230131 20.560875 BFGS: 605 16:22:52 -1410.633093 19.394761 BFGS: 606 16:22:52 -1417.586579 17.765906 BFGS: 607 16:22:52 -1424.017910 15.548340 BFGS: 608 16:22:52 -1430.799897 11.984015 BFGS: 609 16:22:52 -1434.745984 12.195538 BFGS: 610 16:22:52 -1435.959226 11.691797 BFGS: 611 16:22:52 -1436.852736 8.677693 BFGS: 612 16:22:52 -1437.199631 7.924886 BFGS: 613 16:22:52 -1437.418178 7.860844 BFGS: 614 16:22:52 -1437.505743 7.702435 BFGS: 615 16:22:53 -1437.574438 7.919226 BFGS: 616 16:22:53 -1437.612910 7.795976 BFGS: 617 16:22:53 -1437.634723 7.830980 BFGS: 618 16:22:53 -1437.645157 7.796258 BFGS: 619 16:22:53 -1437.651275 7.946625 BFGS: 620 16:22:53 -1437.652794 7.955999 BFGS: 621 16:22:53 -1437.659422 7.962972 BFGS: 622 16:22:53 -1437.669331 7.940660 BFGS: 623 16:22:53 -1437.697073 8.039650 BFGS: 624 16:22:53 -1437.760856 8.292040 BFGS: 625 16:22:53 -1437.922476 8.647927 BFGS: 626 16:22:54 -1438.312308 9.141871 BFGS: 627 16:22:54 -1439.230372 9.583323 BFGS: 628 16:22:54 -1441.176032 9.393253 BFGS: 629 16:22:54 -1443.664254 7.876018 BFGS: 630 16:22:54 -1445.986898 7.143806 BFGS: 631 16:22:54 -1448.027679 8.639373 BFGS: 632 16:22:54 -1449.143237 9.973399 BFGS: 633 16:22:54 -1449.297975 9.902370 BFGS: 634 16:22:54 -1449.366164 9.572542 BFGS: 635 16:22:54 -1449.392926 9.365326 BFGS: 636 16:22:55 -1449.407925 9.128252 BFGS: 637 16:22:55 -1449.410530 9.130548 BFGS: 638 16:22:55 -1449.412278 9.159517 BFGS: 639 16:22:55 -1449.412881 9.185817 BFGS: 640 16:22:55 -1449.413188 9.225027 BFGS: 641 16:22:55 -1449.413239 9.228227 BFGS: 642 16:22:55 -1449.413495 9.240968 BFGS: 643 16:22:55 -1449.413975 9.253618 BFGS: 644 16:22:55 -1449.415335 9.279613 BFGS: 645 16:22:55 -1449.418758 9.307690 BFGS: 646 16:22:55 -1449.427352 9.352531 BFGS: 647 16:22:56 -1449.451372 9.426421 BFGS: 648 16:22:56 -1449.512400 9.526285 BFGS: 649 16:22:56 -1449.670634 9.652171 BFGS: 650 16:22:56 -1450.058245 9.713327 BFGS: 651 16:22:56 -1450.544204 9.619488 BFGS: 652 16:22:56 -1451.046441 9.445624 BFGS: 653 16:22:56 -1451.566663 9.229592 BFGS: 654 16:22:56 -1452.095448 8.981159 BFGS: 655 16:22:56 -1452.625821 8.720613 BFGS: 656 16:22:56 -1453.147320 8.437245 BFGS: 657 16:22:57 -1453.654911 8.146163 BFGS: 658 16:22:57 -1454.142628 7.844580 BFGS: 659 16:22:57 -1454.605308 7.537641 BFGS: 660 16:22:57 -1455.039000 7.230450 BFGS: 661 16:22:57 -1455.441247 6.923928 BFGS: 662 16:22:57 -1455.807931 6.607735 BFGS: 663 16:22:57 -1456.139702 6.292047 BFGS: 664 16:22:57 -1456.435386 5.982693 BFGS: 665 16:22:57 -1456.694478 6.241657 BFGS: 666 16:22:57 -1456.915404 6.564928 BFGS: 667 16:22:57 -1457.100687 6.888764 BFGS: 668 16:22:58 -1457.248970 7.195315 BFGS: 669 16:22:58 -1457.361040 7.499385 BFGS: 670 16:22:58 -1457.437256 7.789733 BFGS: 671 16:22:58 -1457.478482 8.068421 BFGS: 672 16:22:58 -1457.487131 8.247907 BFGS: 673 16:22:58 -1457.487535 8.250918 BFGS: 674 16:22:58 -1457.490571 8.279829 BFGS: 675 16:22:58 -1457.492585 8.271174 BFGS: 676 16:22:58 -1457.499141 8.300042 BFGS: 677 16:22:58 -1457.512066 8.276428 BFGS: 678 16:22:58 -1457.547769 8.307402 BFGS: 679 16:22:59 -1457.634990 8.307407 BFGS: 680 16:22:59 -1457.838970 8.442913 BFGS: 681 16:22:59 -1458.240121 8.644544 BFGS: 682 16:22:59 -1458.766897 8.796287 BFGS: 683 16:22:59 -1459.103465 8.304683 BFGS: 684 16:22:59 -1459.209423 7.968293 BFGS: 685 16:22:59 -1459.221860 7.865739 BFGS: 686 16:22:59 -1459.223353 7.922462 BFGS: 687 16:22:59 -1459.223680 7.912377 BFGS: 688 16:22:59 -1459.223751 7.906386 BFGS: 689 16:22:59 -1459.223780 7.900851 BFGS: 690 16:23:00 -1459.223793 7.897451 BFGS: 691 16:23:00 -1459.223797 7.896652 BFGS: 692 16:23:00 -1459.223803 7.895304 BFGS: 693 16:23:00 -1459.223808 7.894827 BFGS: 694 16:23:00 -1459.223833 7.893470 BFGS: 695 16:23:00 -1459.223884 7.891706 BFGS: 696 16:23:00 -1459.224032 7.886697 BFGS: 697 16:23:00 -1459.224403 7.889569 BFGS: 698 16:23:00 -1459.225192 7.882216 BFGS: 699 16:23:00 -1459.228248 7.864070 BFGS: 700 16:23:01 -1459.235217 7.831677 BFGS: 701 16:23:01 -1459.254444 7.793250 BFGS: 702 16:23:01 -1459.301747 7.846079 BFGS: 703 16:23:01 -1459.430934 7.878664 BFGS: 704 16:23:01 -1459.642976 7.857668 BFGS: 705 16:23:01 -1459.940940 7.753809 BFGS: 706 16:23:01 -1460.323414 7.590247 BFGS: 707 16:23:01 -1460.793187 7.363798 BFGS: 708 16:23:01 -1461.351453 7.079213 BFGS: 709 16:23:01 -1462.002980 6.728895 BFGS: 710 16:23:01 -1462.740615 6.314198 BFGS: 711 16:23:02 -1463.545169 5.843233 BFGS: 712 16:23:02 -1464.458734 5.266014 BFGS: 713 16:23:02 -1465.403053 4.788071 BFGS: 714 16:23:02 -1466.372429 4.357765 BFGS: 715 16:23:02 -1467.251376 3.750011 BFGS: 716 16:23:02 -1467.995833 2.899884 BFGS: 717 16:23:02 -1468.499703 1.771450 BFGS: 718 16:23:02 -1468.667983 0.417886 BFGS: 719 16:23:02 -1468.676318 0.263721 BFGS: 720 16:23:02 -1468.682458 0.201400 BFGS: 721 16:23:02 -1468.683756 0.078354 BFGS: 722 16:23:03 -1468.684206 0.029768 BFGS: 723 16:23:03 -1468.684313 0.007903 BFGS: 724 16:23:03 -1468.684325 0.003329 BFGS: 725 16:23:03 -1468.684326 0.001869 BFGS: 726 16:23:03 -1468.684326 0.000578 BFGS: 727 16:23:03 -1468.684326 0.000117 BFGS: 728 16:23:03 -1468.684326 0.000023 BFGS: 729 16:23:03 -1468.684326 0.000008 BFGS: 730 16:23:03 -1468.684326 0.000003 BFGS: 731 16:23:03 -1468.684326 0.000001 BFGS: 732 16:23:03 -1468.684326 0.000000 BFGS: 733 16:23:04 -1468.684326 0.000000 BFGS: 734 16:23:04 -1468.684326 0.000000 BFGS: 735 16:23:04 -1468.684326 0.000000 BFGS: 736 16:23:04 -1468.684326 0.000000 BFGS: 737 16:23:04 -1468.684326 0.000000 BFGS: 738 16:23:04 -1468.684326 0.000000 Minimization converged after 738 steps. Maximum force component: 1.1878102038229376e-08 eV/Angstrom Maximum stress component: 3.2005895644209725e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.36369854 0.64000163 0.7714013 ] [0.63630146 0.35999837 0.7714013 ] [0.64000163 0.63630146 0.2285987 ] [0.35999837 0.36369854 0.2285987 ] [0.13630146 0.14000163 0.7285987 ] [0.86369854 0.85999837 0.7285987 ] [0.85999837 0.13630146 0.2714013 ] [0.14000163 0.86369854 0.2714013 ] [0.79360367 0.27709088 0.08890235] [0.20639633 0.72290912 0.08890235] [0.27709088 0.20639633 0.91109765] [0.72290912 0.79360367 0.91109765] [0.70639633 0.77709088 0.41109765] [0.29360367 0.22290912 0.41109765] [0.22290912 0.70639633 0.58890235] [0.77709088 0.29360367 0.58890235] [0.71182229 0.04604771 0.10003231] [0.28817771 0.95395229 0.10003231] [0.04604771 0.28817771 0.89996769] [0.95395229 0.71182229 0.89996769] [0.78817771 0.54604771 0.39996769] [0.21182229 0.45395229 0.39996769] [0.45395229 0.78817771 0.60003231] [0.54604771 0.21182229 0.60003231] [0.18281147 0.30980547 0.64629921] [0.81718853 0.69019453 0.64629921] [0.30980547 0.81718853 0.35370079] [0.69019453 0.18281147 0.35370079] [0.31718853 0.80980547 0.85370079] [0.68281147 0.19019453 0.85370079] [0.19019453 0.31718853 0.14629921] [0.80980547 0.68281147 0.14629921] [0.14634001 0.51747083 0.89029109] [0.85365999 0.48252917 0.89029109] [0.51747083 0.85365999 0.10970891] [0.48252917 0.14634001 0.10970891] [0.35365999 0.01747083 0.60970891] [0.64634001 0.98252917 0.60970891] [0.98252917 0.35365999 0.39029109] [0.01747083 0.64634001 0.39029109] [0.59921255 0.60685777 0.73455133] [0.40078745 0.39314223 0.73455133] [0.60685777 0.40078745 0.26544867] [0.39314223 0.59921255 0.26544867] [0.90078745 0.10685777 0.76544867] [0.09921255 0.89314223 0.76544867] [0.89314223 0.90078745 0.23455133] [0.10685777 0.09921255 0.23455133]] cellpar = Cell([[7.116182322698568, 2.1876445065749456e-35, 1.4752616878028463e-36], [-5.901663935352483e-35, 7.116182322698524, -2.4091791970973984e-18], [2.5369866748650734e-36, 2.5516297591910967e-19, 3.246301218027066]]) forces = [[-1.21111825e-09 1.19049734e-09 -4.83482271e-10] [ 1.21111825e-09 -1.19049734e-09 -4.83482271e-10] [ 1.19049734e-09 1.21111825e-09 4.83482271e-10] [-1.19049734e-09 -1.21111825e-09 4.83482271e-10] [ 1.21111825e-09 1.19049734e-09 4.83482271e-10] [-1.21111825e-09 -1.19049734e-09 4.83482271e-10] [-1.19049734e-09 1.21111825e-09 -4.83482271e-10] [ 1.19049734e-09 -1.21111825e-09 -4.83482271e-10] [-1.65424201e-09 -1.20273143e-09 4.55238538e-09] [ 1.65424201e-09 1.20273143e-09 4.55238538e-09] [-1.20273143e-09 1.65424201e-09 -4.55238538e-09] [ 1.20273143e-09 -1.65424201e-09 -4.55238538e-09] [ 1.65424201e-09 -1.20273143e-09 -4.55238538e-09] [-1.65424201e-09 1.20273143e-09 -4.55238538e-09] [ 1.20273143e-09 1.65424201e-09 4.55238538e-09] [-1.20273143e-09 -1.65424201e-09 4.55238538e-09] [-1.12721721e-09 6.24726885e-09 5.72167520e-09] [ 1.12721721e-09 -6.24726885e-09 5.72167520e-09] [ 6.24726885e-09 1.12721721e-09 -5.72167520e-09] [-6.24726885e-09 -1.12721721e-09 -5.72167520e-09] [ 1.12721721e-09 6.24726885e-09 -5.72167520e-09] [-1.12721721e-09 -6.24726885e-09 -5.72167520e-09] [-6.24726885e-09 1.12721721e-09 5.72167520e-09] [ 6.24726885e-09 -1.12721721e-09 5.72167520e-09] [-2.38594785e-09 -5.39769887e-11 1.18781020e-08] [ 2.38594785e-09 5.39769887e-11 1.18781020e-08] [-5.39769887e-11 2.38594785e-09 -1.18781020e-08] [ 5.39769887e-11 -2.38594785e-09 -1.18781020e-08] [ 2.38594785e-09 -5.39769887e-11 -1.18781020e-08] [-2.38594785e-09 5.39769887e-11 -1.18781020e-08] [ 5.39769887e-11 2.38594785e-09 1.18781020e-08] [-5.39769887e-11 -2.38594785e-09 1.18781020e-08] [ 5.38819984e-09 -1.83807929e-09 -4.72706684e-09] [-5.38819984e-09 1.83807929e-09 -4.72706684e-09] [-1.83807929e-09 -5.38819984e-09 4.72706684e-09] [ 1.83807929e-09 5.38819984e-09 4.72706684e-09] [-5.38819984e-09 -1.83807929e-09 4.72706684e-09] [ 5.38819984e-09 1.83807929e-09 4.72706684e-09] [ 1.83807929e-09 -5.38819984e-09 -4.72706684e-09] [-1.83807929e-09 5.38819984e-09 -4.72706684e-09] [-2.47621713e-09 7.94824445e-10 5.11644403e-10] [ 2.47621713e-09 -7.94824445e-10 5.11644403e-10] [ 7.94824445e-10 2.47621713e-09 -5.11644403e-10] [-7.94824445e-10 -2.47621713e-09 -5.11644403e-10] [ 2.47621713e-09 7.94824445e-10 -5.11644403e-10] [-2.47621713e-09 -7.94824445e-10 -5.11644403e-10] [-7.94824445e-10 2.47621713e-09 5.11644403e-10] [ 7.94824445e-10 -2.47621713e-09 5.11644403e-10]] stress = [ 3.20058956e-10 3.20058956e-10 -5.30120864e-11 -3.84730189e-27 5.46367094e-31 -1.72948393e-48] energy per atom = -30.597590135252346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0