element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 17:15:54 -381.336218 22.720362 BFGS: 1 17:15:55 -419.350639 19.857885 BFGS: 2 17:15:55 -458.676810 17.228182 BFGS: 3 17:15:56 -496.139680 16.545774 BFGS: 4 17:15:56 -524.481134 12.436407 BFGS: 5 17:15:57 -551.997575 12.128398 BFGS: 6 17:15:58 -575.271171 10.089232 BFGS: 7 17:15:59 -592.539457 7.520185 BFGS: 8 17:16:00 -606.815463 5.972531 BFGS: 9 17:16:00 -617.154664 4.095418 BFGS: 10 17:16:01 -624.244254 2.622220 BFGS: 11 17:16:02 -627.962723 2.335033 BFGS: 12 17:16:03 -629.190584 3.080654 BFGS: 13 17:16:03 -629.911854 3.450402 BFGS: 14 17:16:04 -630.614348 3.684716 BFGS: 15 17:16:05 -631.346101 3.864185 BFGS: 16 17:16:06 -632.106062 4.017423 BFGS: 17 17:16:07 -632.888051 4.158582 BFGS: 18 17:16:07 -633.685858 4.291739 BFGS: 19 17:16:07 -634.494190 4.426438 BFGS: 20 17:16:08 -635.307087 4.555994 BFGS: 21 17:16:08 -636.121630 4.683210 BFGS: 22 17:16:09 -636.936157 4.807770 BFGS: 23 17:16:09 -637.750343 4.925315 BFGS: 24 17:16:10 -638.563625 5.051529 BFGS: 25 17:16:10 -639.371226 5.170415 BFGS: 26 17:16:11 -640.169605 5.279775 BFGS: 27 17:16:11 -640.956492 5.383327 BFGS: 28 17:16:12 -641.729336 5.480359 BFGS: 29 17:16:12 -642.485799 5.570207 BFGS: 30 17:16:12 -643.225090 5.655841 BFGS: 31 17:16:13 -643.945220 5.730052 BFGS: 32 17:16:13 -644.645213 5.795800 BFGS: 33 17:16:14 -645.325662 5.853055 BFGS: 34 17:16:15 -645.988176 5.902017 BFGS: 35 17:16:16 -646.635236 5.943106 BFGS: 36 17:16:16 -647.269923 5.976930 BFGS: 37 17:16:17 -647.895572 6.004233 BFGS: 38 17:16:17 -648.515435 6.025829 BFGS: 39 17:16:17 -649.132419 6.042544 BFGS: 40 17:16:18 -649.748925 6.055167 BFGS: 41 17:16:19 -650.366798 6.064417 BFGS: 42 17:16:20 -650.987354 6.070926 BFGS: 43 17:16:21 -651.611454 6.075235 BFGS: 44 17:16:23 -652.239595 6.077795 BFGS: 45 17:16:25 -652.872007 6.078979 BFGS: 46 17:16:26 -653.508726 6.079089 BFGS: 47 17:16:27 -654.149666 6.078367 BFGS: 48 17:16:28 -654.794663 6.077005 BFGS: 49 17:16:28 -655.443513 6.075151 BFGS: 50 17:16:29 -656.095993 6.072919 BFGS: 51 17:16:29 -656.751880 6.070390 BFGS: 52 17:16:31 -657.410951 6.067622 BFGS: 53 17:16:31 -658.072992 6.064646 BFGS: 54 17:16:32 -658.737792 6.061477 BFGS: 55 17:16:33 -659.405141 6.058112 BFGS: 56 17:16:34 -660.074829 6.054533 BFGS: 57 17:16:34 -660.746644 6.050710 BFGS: 58 17:16:35 -661.420382 6.046602 BFGS: 59 17:16:35 -662.095859 6.042162 BFGS: 60 17:16:36 -662.773526 6.041360 BFGS: 61 17:16:36 -663.453791 6.036006 BFGS: 62 17:16:37 -664.135917 6.030193 BFGS: 63 17:16:37 -664.819914 6.023838 BFGS: 64 17:16:38 -665.504845 6.017122 BFGS: 65 17:16:39 -666.191073 6.009542 BFGS: 66 17:16:39 -666.878449 6.001073 BFGS: 67 17:16:40 -667.566796 5.991653 BFGS: 68 17:16:40 -668.255891 5.981203 BFGS: 69 17:16:40 -668.946030 5.972196 BFGS: 70 17:16:41 -669.635848 5.959574 BFGS: 71 17:16:41 -670.325436 5.945617 BFGS: 72 17:16:42 -671.014667 5.932867 BFGS: 73 17:16:42 -671.702971 5.916518 BFGS: 74 17:16:43 -672.389622 5.898634 BFGS: 75 17:16:43 -673.074071 5.879147 BFGS: 76 17:16:44 -673.755539 5.857952 BFGS: 77 17:16:45 -674.433384 5.835080 BFGS: 78 17:16:45 -675.106974 5.810555 BFGS: 79 17:16:46 -675.775709 5.784413 BFGS: 80 17:16:46 -676.439032 5.756709 BFGS: 81 17:16:47 -677.096457 5.727522 BFGS: 82 17:16:48 -677.747585 5.696957 BFGS: 83 17:16:48 -678.392533 5.666713 BFGS: 84 17:16:49 -679.030808 5.633475 BFGS: 85 17:16:50 -679.662296 5.599458 BFGS: 86 17:16:50 -680.287010 5.564775 BFGS: 87 17:16:51 -680.905089 5.529588 BFGS: 88 17:16:51 -681.516803 5.495661 BFGS: 89 17:16:52 -682.122216 5.459812 BFGS: 90 17:16:53 -682.722077 5.424179 BFGS: 91 17:16:53 -683.316829 5.388849 BFGS: 92 17:16:54 -683.906941 5.353964 BFGS: 93 17:16:55 -684.492899 5.319666 BFGS: 94 17:16:56 -685.075195 5.286086 BFGS: 95 17:16:57 -685.654311 5.253334 BFGS: 96 17:16:58 -686.230935 5.225364 BFGS: 97 17:16:58 -686.805018 5.194268 BFGS: 98 17:16:59 -687.377317 5.167133 BFGS: 99 17:17:00 -687.948202 5.182336 BFGS: 100 17:17:00 -688.518011 5.196591 BFGS: 101 17:17:01 -689.087057 5.210058 BFGS: 102 17:17:01 -689.655625 5.222858 BFGS: 103 17:17:01 -690.223974 5.235094 BFGS: 104 17:17:02 -690.792337 5.246858 BFGS: 105 17:17:02 -691.360982 5.257898 BFGS: 106 17:17:03 -691.930160 5.268307 BFGS: 107 17:17:03 -692.499908 5.279045 BFGS: 108 17:17:03 -693.070356 5.289818 BFGS: 109 17:17:04 -693.641624 5.300591 BFGS: 110 17:17:04 -694.213810 5.311408 BFGS: 111 17:17:05 -694.786987 5.322344 BFGS: 112 17:17:05 -695.361205 5.333489 BFGS: 113 17:17:05 -695.936501 5.343515 BFGS: 114 17:17:06 -696.511017 5.357728 BFGS: 115 17:17:06 -697.085248 5.374295 BFGS: 116 17:17:07 -697.659257 5.392854 BFGS: 117 17:17:08 -698.233035 5.413307 BFGS: 118 17:17:08 -698.806497 5.435669 BFGS: 119 17:17:09 -699.379469 5.460024 BFGS: 120 17:17:09 -699.951895 5.485860 BFGS: 121 17:17:09 -700.523124 5.514318 BFGS: 122 17:17:10 -701.092756 5.545565 BFGS: 123 17:17:10 -701.660184 5.579669 BFGS: 124 17:17:11 -702.224691 5.616868 BFGS: 125 17:17:11 -702.785814 5.657436 BFGS: 126 17:17:12 -703.340852 5.702450 BFGS: 127 17:17:12 -703.890940 5.752165 BFGS: 128 17:17:12 -704.435286 5.805578 BFGS: 129 17:17:13 -704.973612 5.862305 BFGS: 130 17:17:13 -705.506353 5.921634 BFGS: 131 17:17:13 -706.034879 5.982399 BFGS: 132 17:17:14 -706.561492 6.043103 BFGS: 133 17:17:14 -707.089314 6.103041 BFGS: 134 17:17:15 -707.620626 6.160015 BFGS: 135 17:17:15 -708.156799 6.214588 BFGS: 136 17:17:16 -708.701152 6.265110 BFGS: 137 17:17:16 -709.254469 6.312396 BFGS: 138 17:17:17 -709.816938 6.357071 BFGS: 139 17:17:17 -710.385811 6.399559 BFGS: 140 17:17:17 -710.961136 6.440449 BFGS: 141 17:17:18 -711.542963 6.480205 BFGS: 142 17:17:18 -712.131187 6.518608 BFGS: 143 17:17:19 -712.724205 6.558252 BFGS: 144 17:17:19 -713.323295 6.597377 BFGS: 145 17:17:19 -713.928002 6.635658 BFGS: 146 17:17:20 -714.537837 6.673244 BFGS: 147 17:17:20 -715.152300 6.710225 BFGS: 148 17:17:20 -715.770887 6.746638 BFGS: 149 17:17:21 -716.393093 6.782496 BFGS: 150 17:17:21 -717.018423 6.817795 BFGS: 151 17:17:22 -717.646410 6.852524 BFGS: 152 17:17:22 -718.276632 6.886670 BFGS: 153 17:17:23 -718.908731 6.920210 BFGS: 154 17:17:23 -719.542421 6.953115 BFGS: 155 17:17:23 -720.177481 6.985348 BFGS: 156 17:17:23 -720.813744 7.016862 BFGS: 157 17:17:23 -721.451081 7.047606 BFGS: 158 17:17:23 -722.089383 7.077528 BFGS: 159 17:17:23 -722.728792 7.109235 BFGS: 160 17:17:23 -723.371692 7.135266 BFGS: 161 17:17:23 -724.015014 7.160972 BFGS: 162 17:17:23 -724.658777 7.186014 BFGS: 163 17:17:23 -725.302942 7.210237 BFGS: 164 17:17:23 -725.947443 7.233528 BFGS: 165 17:17:24 -726.592194 7.255806 BFGS: 166 17:17:24 -727.237169 7.278085 BFGS: 167 17:17:24 -727.881984 7.298127 BFGS: 168 17:17:24 -728.526785 7.316663 BFGS: 169 17:17:25 -729.170857 7.335992 BFGS: 170 17:17:25 -729.815553 7.353246 BFGS: 171 17:17:26 -730.458131 7.371195 BFGS: 172 17:17:26 -731.101506 7.385850 BFGS: 173 17:17:27 -731.745243 7.398087 BFGS: 174 17:17:27 -732.389365 7.408157 BFGS: 175 17:17:27 -733.032450 7.417939 BFGS: 176 17:17:28 -733.675004 7.425212 BFGS: 177 17:17:28 -734.317000 7.430378 BFGS: 178 17:17:28 -734.958166 7.433666 BFGS: 179 17:17:29 -735.598281 7.436810 BFGS: 180 17:17:29 -736.238054 7.437170 BFGS: 181 17:17:29 -736.876348 7.436028 BFGS: 182 17:17:30 -737.512988 7.433093 BFGS: 183 17:17:30 -738.147763 7.428435 BFGS: 184 17:17:30 -738.781395 7.422100 BFGS: 185 17:17:30 -739.408841 7.417907 BFGS: 186 17:17:31 -740.034493 7.410453 BFGS: 187 17:17:31 -740.657982 7.400639 BFGS: 188 17:17:31 -741.279054 7.388694 BFGS: 189 17:17:31 -741.897490 7.374778 BFGS: 190 17:17:32 -742.513281 7.361352 BFGS: 191 17:17:32 -743.126389 7.343810 BFGS: 192 17:17:32 -743.736329 7.324088 BFGS: 193 17:17:32 -744.342936 7.302855 BFGS: 194 17:17:32 -744.946485 7.280081 BFGS: 195 17:17:32 -745.546080 7.255134 BFGS: 196 17:17:33 -746.142088 7.228667 BFGS: 197 17:17:33 -746.735013 7.201906 BFGS: 198 17:17:33 -747.323275 7.173899 BFGS: 199 17:17:34 -747.908553 7.142939 BFGS: 200 17:17:34 -748.490168 7.109969 BFGS: 201 17:17:34 -749.068056 7.075480 BFGS: 202 17:17:34 -749.642206 7.039429 BFGS: 203 17:17:35 -750.212611 7.001781 BFGS: 204 17:17:35 -750.779275 6.962510 BFGS: 205 17:17:35 -751.342209 6.921598 BFGS: 206 17:17:36 -751.901434 6.879028 BFGS: 207 17:17:36 -752.456981 6.834790 BFGS: 208 17:17:37 -753.008890 6.788874 BFGS: 209 17:17:37 -753.557210 6.741272 BFGS: 210 17:17:37 -754.101999 6.691978 BFGS: 211 17:17:38 -754.643322 6.640987 BFGS: 212 17:17:38 -755.181251 6.588295 BFGS: 213 17:17:38 -755.716356 6.533897 BFGS: 214 17:17:39 -756.248268 6.477665 BFGS: 215 17:17:39 -756.777118 6.418649 BFGS: 216 17:17:39 -757.302242 6.360695 BFGS: 217 17:17:40 -757.824579 6.300332 BFGS: 218 17:17:40 -758.344182 6.237925 BFGS: 219 17:17:40 -758.861116 6.173570 BFGS: 220 17:17:41 -759.375450 6.107336 BFGS: 221 17:17:41 -759.887259 6.039270 BFGS: 222 17:17:41 -760.396618 5.969407 BFGS: 223 17:17:42 -760.903789 5.898162 BFGS: 224 17:17:42 -761.407794 5.825962 BFGS: 225 17:17:42 -761.909743 5.751285 BFGS: 226 17:17:43 -762.409661 5.674609 BFGS: 227 17:17:43 -762.908047 5.590305 BFGS: 228 17:17:44 -763.402391 5.514843 BFGS: 229 17:17:44 -763.895235 5.434591 BFGS: 230 17:17:45 -764.386537 5.351729 BFGS: 231 17:17:45 -764.876274 5.266603 BFGS: 232 17:17:46 -765.364742 5.182519 BFGS: 233 17:17:46 -765.850546 5.093973 BFGS: 234 17:17:46 -766.334915 5.003332 BFGS: 235 17:17:47 -766.817821 4.910893 BFGS: 236 17:17:47 -767.299242 4.816830 BFGS: 237 17:17:47 -767.779157 4.721292 BFGS: 238 17:17:48 -768.257551 4.624416 BFGS: 239 17:17:48 -768.734409 4.526336 BFGS: 240 17:17:48 -769.209720 4.427191 BFGS: 241 17:17:49 -769.683474 4.327129 BFGS: 242 17:17:49 -770.156036 4.226760 BFGS: 243 17:17:50 -770.622521 4.134774 BFGS: 244 17:17:50 -771.088267 4.118462 BFGS: 245 17:17:50 -771.553205 4.101262 BFGS: 246 17:17:51 -772.017247 4.082871 BFGS: 247 17:17:51 -772.480314 4.063289 BFGS: 248 17:17:52 -772.942339 4.042493 BFGS: 249 17:17:52 -773.403267 4.020462 BFGS: 250 17:17:52 -773.863053 3.997177 BFGS: 251 17:17:52 -774.321667 3.972620 BFGS: 252 17:17:52 -774.779089 3.946778 BFGS: 253 17:17:52 -775.235904 3.926000 BFGS: 254 17:17:52 -775.688231 3.894702 BFGS: 255 17:17:52 -776.140083 3.864057 BFGS: 256 17:17:52 -776.591452 3.832592 BFGS: 257 17:17:52 -777.042302 3.799954 BFGS: 258 17:17:52 -777.492615 3.766026 BFGS: 259 17:17:52 -777.942703 3.730749 BFGS: 260 17:17:52 -778.390548 3.692946 BFGS: 261 17:17:52 -778.838264 3.654570 BFGS: 262 17:17:53 -779.285932 3.614962 BFGS: 263 17:17:53 -779.734260 3.573923 BFGS: 264 17:17:53 -780.179522 3.530447 BFGS: 265 17:17:53 -780.625683 3.486635 BFGS: 266 17:17:54 -781.072814 3.441358 BFGS: 267 17:17:54 -781.520979 3.394398 BFGS: 268 17:17:54 -781.970264 3.345647 BFGS: 269 17:17:54 -782.420978 3.375035 BFGS: 270 17:17:54 -782.871200 3.446798 BFGS: 271 17:17:54 -783.323314 3.519478 BFGS: 272 17:17:54 -783.777292 3.593378 BFGS: 273 17:17:54 -784.233404 3.675724 BFGS: 274 17:17:54 -784.688284 3.752724 BFGS: 275 17:17:55 -785.145102 3.830783 BFGS: 276 17:17:55 -785.603511 3.910128 BFGS: 277 17:17:55 -786.063156 3.990783 BFGS: 278 17:17:56 -786.523672 4.072714 BFGS: 279 17:17:56 -786.984712 4.155853 BFGS: 280 17:17:57 -787.445989 4.240097 BFGS: 281 17:17:57 -787.907371 4.326737 BFGS: 282 17:17:58 -788.367774 4.413922 BFGS: 283 17:17:58 -788.828755 4.501879 BFGS: 284 17:17:58 -789.291550 4.589057 BFGS: 285 17:17:59 -789.757811 4.675035 BFGS: 286 17:17:59 -790.227290 4.759687 BFGS: 287 17:18:00 -790.700409 4.842114 BFGS: 288 17:18:00 -791.177272 4.922139 BFGS: 289 17:18:01 -791.657738 4.999617 BFGS: 290 17:18:01 -792.141497 5.074505 BFGS: 291 17:18:02 -792.628755 5.146324 BFGS: 292 17:18:02 -793.117774 5.222351 BFGS: 293 17:18:03 -793.607177 5.289603 BFGS: 294 17:18:03 -794.096779 5.355185 BFGS: 295 17:18:04 -794.585908 5.419390 BFGS: 296 17:18:04 -795.073957 5.482513 BFGS: 297 17:18:04 -795.560397 5.544826 BFGS: 298 17:18:05 -796.044766 5.606577 BFGS: 299 17:18:05 -796.526662 5.667978 BFGS: 300 17:18:05 -797.005999 5.733768 BFGS: 301 17:18:05 -797.480131 5.795319 BFGS: 302 17:18:06 -797.951071 5.856818 BFGS: 303 17:18:06 -798.418544 5.918387 BFGS: 304 17:18:06 -798.882337 5.980090 BFGS: 305 17:18:07 -799.342278 6.041957 BFGS: 306 17:18:07 -799.798233 6.103994 BFGS: 307 17:18:07 -800.250097 6.224505 BFGS: 308 17:18:07 -800.698070 6.345649 BFGS: 309 17:18:08 -801.140086 6.464790 BFGS: 310 17:18:08 -801.578067 6.583431 BFGS: 311 17:18:08 -802.011993 6.701680 BFGS: 312 17:18:08 -802.441878 6.819536 BFGS: 313 17:18:08 -802.867796 6.934851 BFGS: 314 17:18:08 -803.289640 7.052766 BFGS: 315 17:18:08 -803.707987 7.168188 BFGS: 316 17:18:08 -804.122237 7.284738 BFGS: 317 17:18:09 -804.532839 7.400170 BFGS: 318 17:18:09 -804.939432 7.515198 BFGS: 319 17:18:09 -805.341781 7.628564 BFGS: 320 17:18:09 -805.735503 7.738186 BFGS: 321 17:18:09 -806.127256 7.847573 BFGS: 322 17:18:09 -806.516993 7.957169 BFGS: 323 17:18:10 -806.904675 8.066962 BFGS: 324 17:18:10 -807.290278 8.176785 BFGS: 325 17:18:11 -807.673796 8.286429 BFGS: 326 17:18:12 -808.055242 8.395694 BFGS: 327 17:18:12 -808.434812 8.504401 BFGS: 328 17:18:13 -808.810079 8.611042 BFGS: 329 17:18:13 -809.183353 8.716983 BFGS: 330 17:18:14 -809.555261 8.825053 BFGS: 331 17:18:14 -809.919274 8.925564 BFGS: 332 17:18:15 -810.282732 9.024828 BFGS: 333 17:18:16 -810.644098 9.124494 BFGS: 334 17:18:17 -811.004846 9.223965 BFGS: 335 17:18:18 -811.365006 9.323471 BFGS: 336 17:18:19 -811.722517 9.421362 BFGS: 337 17:18:19 -812.079363 9.518646 BFGS: 338 17:18:20 -812.435499 9.615247 BFGS: 339 17:18:20 -812.790891 9.711051 BFGS: 340 17:18:21 -813.145524 9.805950 BFGS: 341 17:18:21 -813.499395 9.899853 BFGS: 342 17:18:22 -813.852513 9.992694 BFGS: 343 17:18:23 -814.204898 10.084423 BFGS: 344 17:18:23 -814.556578 10.175013 BFGS: 345 17:18:24 -814.907589 10.264448 BFGS: 346 17:18:25 -815.257971 10.352727 BFGS: 347 17:18:25 -815.607767 10.439857 BFGS: 348 17:18:26 -815.957026 10.525854 BFGS: 349 17:18:27 -816.305799 10.610741 BFGS: 350 17:18:27 -816.654140 10.694546 BFGS: 351 17:18:28 -817.002103 10.777300 BFGS: 352 17:18:28 -817.349837 10.859039 BFGS: 353 17:18:29 -817.694922 10.937832 BFGS: 354 17:18:29 -818.040195 11.016262 BFGS: 355 17:18:30 -818.385657 11.094270 BFGS: 356 17:18:30 -818.731339 11.173210 BFGS: 357 17:18:31 -819.075084 11.248222 BFGS: 358 17:18:31 -819.419312 11.323025 BFGS: 359 17:18:32 -819.764033 11.397613 BFGS: 360 17:18:32 -820.109266 11.471960 BFGS: 361 17:18:33 -820.455036 11.546033 BFGS: 362 17:18:33 -820.801373 11.619807 BFGS: 363 17:18:34 -821.148313 11.693265 BFGS: 364 17:18:34 -821.496086 11.766688 BFGS: 365 17:18:34 -821.842541 11.837884 BFGS: 366 17:18:35 -822.189883 11.909043 BFGS: 367 17:18:35 -822.538148 11.980166 BFGS: 368 17:18:36 -822.887378 12.051242 BFGS: 369 17:18:36 -823.237616 12.122263 BFGS: 370 17:18:37 -823.588905 12.193221 BFGS: 371 17:18:37 -823.941291 12.264111 BFGS: 372 17:18:37 -824.294822 12.334934 BFGS: 373 17:18:38 -824.649675 12.406685 BFGS: 374 17:18:38 -825.003742 12.475886 BFGS: 375 17:18:39 -825.359300 12.545340 BFGS: 376 17:18:39 -825.716365 12.615032 BFGS: 377 17:18:39 -826.074963 12.684936 BFGS: 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17:20:50 -1275.609834 24.234316 BFGS: 741 17:20:51 -1276.911882 24.300018 BFGS: 742 17:20:52 -1278.215092 24.365014 BFGS: 743 17:20:52 -1279.518819 24.429357 BFGS: 744 17:20:53 -1280.823003 24.493057 BFGS: 745 17:20:53 -1282.127208 24.556149 BFGS: 746 17:20:54 -1283.431432 24.618647 BFGS: 747 17:20:54 -1284.728002 24.681987 BFGS: 748 17:20:55 -1286.036310 24.743039 BFGS: 749 17:20:55 -1287.322402 24.810066 BFGS: 750 17:20:55 -1288.625837 24.873752 BFGS: 751 17:20:56 -1289.923206 24.936060 BFGS: 752 17:20:56 -1291.224441 24.996991 BFGS: 753 17:20:57 -1292.522706 25.057156 BFGS: 754 17:20:57 -1293.820589 25.116577 BFGS: 755 17:20:58 -1295.115854 25.175474 BFGS: 756 17:20:58 -1296.409303 25.233886 BFGS: 757 17:20:59 -1297.693238 25.295547 BFGS: 758 17:21:00 -1298.979889 25.355140 BFGS: 759 17:21:00 -1300.262514 25.413769 BFGS: 760 17:21:01 -1301.543114 25.471675 BFGS: 761 17:21:01 -1302.819383 25.529193 BFGS: 762 17:21:02 -1304.091907 25.586395 BFGS: 763 17:21:02 -1305.359744 25.643413 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17:21:38 -1384.462746 31.490414 BFGS: 836 17:21:39 -1385.530935 31.616096 BFGS: 837 17:21:40 -1386.604409 31.740499 BFGS: 838 17:21:40 -1387.688364 31.864452 BFGS: 839 17:21:41 -1388.776026 31.988681 BFGS: 840 17:21:42 -1389.871169 32.113554 BFGS: 841 17:21:43 -1390.968274 32.239154 BFGS: 842 17:21:45 -1392.072263 32.365543 BFGS: 843 17:21:45 -1393.177748 32.492055 BFGS: 844 17:21:46 -1394.285861 32.621014 BFGS: 845 17:21:46 -1395.399547 32.749976 BFGS: 846 17:21:47 -1396.518757 32.879177 BFGS: 847 17:21:47 -1397.642896 33.008691 BFGS: 848 17:21:48 -1398.772451 33.138525 BFGS: 849 17:21:48 -1399.907023 33.268638 BFGS: 850 17:21:49 -1401.033382 33.401661 BFGS: 851 17:21:49 -1402.181940 33.533624 BFGS: 852 17:21:50 -1403.323787 33.664750 BFGS: 853 17:21:50 -1404.488243 33.795652 BFGS: 854 17:21:51 -1405.639790 33.926957 BFGS: 855 17:21:52 -1406.818308 34.057941 BFGS: 856 17:21:52 -1407.983114 34.188175 BFGS: 857 17:21:53 -1409.177060 34.318379 BFGS: 858 17:21:53 -1410.354559 34.447869 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37.227386 BFGS: 883 17:22:08 -1442.645179 37.316767 BFGS: 884 17:22:08 -1444.049948 37.403180 BFGS: 885 17:22:09 -1445.470029 37.486137 BFGS: 886 17:22:10 -1446.894800 37.565877 BFGS: 887 17:22:10 -1448.334749 37.641874 BFGS: 888 17:22:11 -1449.779905 37.714400 BFGS: 889 17:22:12 -1451.240243 37.782888 BFGS: 890 17:22:12 -1452.706190 37.847653 BFGS: 891 17:22:13 -1454.187446 37.908076 BFGS: 892 17:22:14 -1455.674932 37.964523 BFGS: 893 17:22:14 -1457.163569 38.021161 BFGS: 894 17:22:14 -1458.668461 38.070914 BFGS: 895 17:22:15 -1460.187860 38.114728 BFGS: 896 17:22:16 -1461.720074 38.153127 BFGS: 897 17:22:16 -1463.241860 38.193982 BFGS: 898 17:22:17 -1464.793850 38.225443 BFGS: 899 17:22:17 -1466.351269 38.250654 BFGS: 900 17:22:17 -1467.934115 38.265651 BFGS: 901 17:22:18 -1469.510995 38.281028 BFGS: 902 17:22:18 -1471.118223 38.287867 BFGS: 903 17:22:19 -1472.724749 38.289560 BFGS: 904 17:22:19 -1474.360811 38.283161 BFGS: 905 17:22:19 -1475.979166 38.276632 BFGS: 906 17:22:20 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17:22:34 -1521.580540 35.701604 BFGS: 931 17:22:34 -1523.620389 35.492483 BFGS: 932 17:22:34 -1525.724818 35.262933 BFGS: 933 17:22:35 -1527.803021 35.037640 BFGS: 934 17:22:36 -1529.957932 34.790011 BFGS: 935 17:22:36 -1532.088352 34.545349 BFGS: 936 17:22:37 -1534.296196 34.277970 BFGS: 937 17:22:37 -1536.478784 34.014567 BFGS: 938 17:22:38 -1538.743359 33.726491 BFGS: 939 17:22:38 -1540.961678 33.448895 BFGS: 940 17:22:39 -1543.271274 33.146949 BFGS: 941 17:22:40 -1545.546231 32.854306 BFGS: 942 17:22:40 -1547.936151 32.527437 BFGS: 943 17:22:41 -1550.296422 32.208832 BFGS: 944 17:22:41 -1552.764214 31.859803 BFGS: 945 17:22:42 -1555.199723 31.521567 BFGS: 946 17:22:42 -1557.748246 31.151994 BFGS: 947 17:22:43 -1560.264746 30.794732 BFGS: 948 17:22:43 -1562.901597 30.404854 BFGS: 949 17:22:44 -1565.505917 30.029144 BFGS: 950 17:22:44 -1568.239842 29.619226 BFGS: 951 17:22:45 -1570.939048 29.225947 BFGS: 952 17:22:45 -1573.779667 28.798620 BFGS: 953 17:22:46 -1576.559491 28.393356 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17.531349 BFGS: 978 17:22:58 -1661.003978 17.111268 BFGS: 979 17:22:59 -1664.546352 16.710006 BFGS: 980 17:23:00 -1668.037622 16.293707 BFGS: 981 17:23:00 -1671.638034 15.894415 BFGS: 982 17:23:00 -1675.230852 15.476220 BFGS: 983 17:23:01 -1678.956174 15.076599 BFGS: 984 17:23:01 -1682.688830 14.665306 BFGS: 985 17:23:02 -1686.591342 14.274958 BFGS: 986 17:23:02 -1690.533454 13.879253 BFGS: 987 17:23:03 -1694.689938 13.515619 BFGS: 988 17:23:03 -1698.895494 13.162622 BFGS: 989 17:23:04 -1703.350956 12.851654 BFGS: 990 17:23:04 -1707.832877 12.570280 BFGS: 991 17:23:05 -1712.496172 12.341362 BFGS: 992 17:23:05 -1717.080303 12.150317 BFGS: 993 17:23:06 -1721.724761 11.994838 BFGS: 994 17:23:06 -1726.087936 12.065302 BFGS: 995 17:23:07 -1730.305641 12.117804 BFGS: 996 17:23:07 -1734.188592 12.135910 BFGS: 997 17:23:08 -1737.827503 12.134392 BFGS: 998 17:23:08 -1741.170202 12.101885 BFGS: 999 17:23:09 -1744.270885 12.056652 BFGS: 1000 17:23:10 -1747.114214 11.996581 BFGS: 1001 17:23:11 -1749.807980 11.919741 BFGS: 1002 17:23:12 -1752.300998 11.832629 BFGS: 1003 17:23:13 -1754.682675 11.731314 BFGS: 1004 17:23:13 -1756.923863 11.617536 BFGS: 1005 17:23:14 -1759.068117 11.495423 BFGS: 1006 17:23:14 -1761.105372 11.361921 BFGS: 1007 17:23:14 -1763.071527 11.219835 BFGS: 1008 17:23:15 -1764.950092 11.067724 BFGS: 1009 17:23:16 -1766.783418 10.903460 BFGS: 1010 17:23:16 -1768.549082 10.725999 BFGS: 1011 17:23:17 -1770.280147 10.534612 BFGS: 1012 17:23:17 -1771.955065 10.326946 BFGS: 1013 17:23:18 -1773.608604 10.097136 BFGS: 1014 17:23:18 -1775.212526 9.842035 BFGS: 1015 17:23:19 -1776.800594 9.553244 BFGS: 1016 17:23:19 -1778.348125 9.224920 BFGS: 1017 17:23:20 -1779.911880 8.854426 BFGS: 1018 17:23:20 -1781.468011 8.656272 BFGS: 1019 17:23:21 -1783.037581 8.569703 BFGS: 1020 17:23:22 -1784.554880 8.474745 BFGS: 1021 17:23:22 -1786.070028 8.343986 BFGS: 1022 17:23:23 -1787.528953 8.202066 BFGS: 1023 17:23:23 -1788.981329 8.024760 BFGS: 1024 17:23:24 -1790.365814 7.837043 BFGS: 1025 17:23:24 -1791.736056 7.615430 BFGS: 1026 17:23:24 -1793.038475 7.386425 BFGS: 1027 17:23:25 -1794.314437 7.123770 BFGS: 1028 17:23:26 -1795.529900 6.857299 BFGS: 1029 17:23:26 -1796.714049 6.570863 BFGS: 1030 17:23:27 -1797.837136 6.281419 BFGS: 1031 17:23:27 -1798.930495 5.980756 BFGS: 1032 17:23:28 -1799.972605 5.796030 BFGS: 1033 17:23:29 -1800.983018 5.814811 BFGS: 1034 17:23:29 -1801.953705 5.826517 BFGS: 1035 17:23:30 -1802.897978 5.840277 BFGS: 1036 17:23:30 -1803.806124 5.855085 BFGS: 1037 17:23:31 -1804.694450 5.867257 BFGS: 1038 17:23:31 -1805.552257 5.870294 BFGS: 1039 17:23:31 -1806.383855 5.877920 BFGS: 1040 17:23:32 -1807.188937 5.870163 BFGS: 1041 17:23:32 -1807.968543 5.854834 BFGS: 1042 17:23:33 -1808.719878 5.827646 BFGS: 1043 17:23:33 -1809.443891 5.786227 BFGS: 1044 17:23:34 -1810.136371 5.738441 BFGS: 1045 17:23:34 -1810.799186 5.675663 BFGS: 1046 17:23:35 -1811.438709 5.569122 BFGS: 1047 17:23:36 -1812.050975 5.452479 BFGS: 1048 17:23:37 -1812.632996 5.300858 BFGS: 1049 17:23:38 -1813.182443 5.114896 BFGS: 1050 17:23:38 -1813.691687 4.887435 BFGS: 1051 17:23:39 -1814.153055 4.626135 BFGS: 1052 17:23:40 -1814.568822 4.337857 BFGS: 1053 17:23:40 -1814.949462 4.194630 BFGS: 1054 17:23:41 -1815.303180 4.090474 BFGS: 1055 17:23:41 -1815.637771 4.002282 BFGS: 1056 17:23:42 -1815.962600 3.933216 BFGS: 1057 17:23:42 -1816.291350 3.885368 BFGS: 1058 17:23:43 -1816.631652 3.858307 BFGS: 1059 17:23:43 -1817.009434 3.852480 BFGS: 1060 17:23:44 -1817.440499 3.865308 BFGS: 1061 17:23:44 -1817.983496 3.889941 BFGS: 1062 17:23:45 -1818.676926 3.914187 BFGS: 1063 17:23:45 -1819.707192 4.087621 BFGS: 1064 17:23:46 -1820.775554 4.339108 BFGS: 1065 17:23:46 -1821.809250 4.621430 BFGS: 1066 17:23:47 -1822.915783 5.024971 BFGS: 1067 17:23:47 -1823.359330 5.259679 BFGS: 1068 17:23:47 -1823.659962 5.001563 BFGS: 1069 17:23:48 -1824.470125 4.112193 BFGS: 1070 17:23:48 -1825.921354 4.280179 BFGS: 1071 17:23:49 -1826.469235 3.459006 BFGS: 1072 17:23:49 -1826.717355 2.818871 BFGS: 1073 17:23:50 -1826.919255 2.638614 BFGS: 1074 17:23:50 -1826.986130 2.832541 BFGS: 1075 17:23:51 -1827.032732 2.976939 BFGS: 1076 17:23:51 -1827.075310 3.133457 BFGS: 1077 17:23:52 -1827.111025 3.208380 BFGS: 1078 17:23:52 -1827.172695 3.302532 BFGS: 1079 17:23:53 -1827.200527 3.306635 BFGS: 1080 17:23:53 -1827.220812 3.277239 BFGS: 1081 17:23:54 -1827.239034 3.260431 BFGS: 1082 17:23:54 -1827.297096 3.341047 BFGS: 1083 17:23:55 -1827.412327 3.648392 BFGS: 1084 17:23:55 -1827.679680 3.796297 BFGS: 1085 17:23:55 -1828.158976 3.367695 BFGS: 1086 17:23:55 -1828.545680 2.809110 BFGS: 1087 17:23:55 -1828.871472 2.101497 BFGS: 1088 17:23:55 -1829.129444 1.891114 BFGS: 1089 17:23:56 -1829.339923 1.737142 BFGS: 1090 17:23:56 -1829.534503 1.602382 BFGS: 1091 17:23:57 -1829.723601 1.457430 BFGS: 1092 17:23:57 -1829.927287 1.693075 BFGS: 1093 17:23:58 -1830.077440 1.860395 BFGS: 1094 17:23:58 -1830.215519 1.732166 BFGS: 1095 17:23:59 -1830.316714 1.359153 BFGS: 1096 17:23:59 -1830.386067 1.253580 BFGS: 1097 17:24:00 -1830.421763 1.345733 BFGS: 1098 17:24:00 -1830.466804 1.758936 BFGS: 1099 17:24:01 -1830.484408 1.778678 BFGS: 1100 17:24:01 -1830.558663 2.035413 BFGS: 1101 17:24:02 -1830.680149 2.881567 BFGS: 1102 17:24:02 -1830.819983 3.328443 BFGS: 1103 17:24:03 -1830.974592 3.449824 BFGS: 1104 17:24:03 -1831.135380 3.273854 BFGS: 1105 17:24:04 -1831.289185 2.791109 BFGS: 1106 17:24:04 -1831.415545 1.933555 BFGS: 1107 17:24:05 -1831.471941 0.770718 BFGS: 1108 17:24:05 -1831.475026 0.774761 BFGS: 1109 17:24:06 -1831.476503 0.763589 BFGS: 1110 17:24:06 -1831.476721 0.762211 BFGS: 1111 17:24:06 -1831.478292 0.750208 BFGS: 1112 17:24:07 -1831.480418 0.738537 BFGS: 1113 17:24:07 -1831.487588 0.701282 BFGS: 1114 17:24:08 -1831.502822 0.625432 BFGS: 1115 17:24:08 -1831.535250 0.476260 BFGS: 1116 17:24:09 -1831.581713 0.490827 BFGS: 1117 17:24:09 -1831.616676 0.325763 BFGS: 1118 17:24:09 -1831.626720 0.073101 BFGS: 1119 17:24:10 -1831.627764 0.011826 BFGS: 1120 17:24:10 -1831.627794 0.004889 BFGS: 1121 17:24:11 -1831.627794 0.000838 BFGS: 1122 17:24:11 -1831.627794 0.000243 BFGS: 1123 17:24:11 -1831.627794 0.000028 BFGS: 1124 17:24:12 -1831.627794 0.000009 BFGS: 1125 17:24:12 -1831.627794 0.000003 BFGS: 1126 17:24:13 -1831.627794 0.000000 BFGS: 1127 17:24:13 -1831.627794 0.000000 BFGS: 1128 17:24:14 -1831.627794 0.000000 BFGS: 1129 17:24:14 -1831.627794 0.000000 Minimization converged after 1129 steps. Maximum force component: 6.0184229787319e-09 eV/Angstrom Maximum stress component: 4.662079067878698e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.12213345e-01 6.12213345e-01 2.50000000e-01] [3.87786655e-01 3.87786655e-01 2.50000000e-01] [3.87786655e-01 6.12213345e-01 2.50000000e-01] [6.12213345e-01 3.87786655e-01 2.50000000e-01] [1.12213345e-01 1.12213345e-01 7.50000000e-01] [8.87786655e-01 8.87786655e-01 7.50000000e-01] [8.87786655e-01 1.12213345e-01 7.50000000e-01] [1.12213345e-01 8.87786655e-01 7.50000000e-01] [3.87786655e-01 3.87786655e-01 7.50000000e-01] [6.12213345e-01 6.12213345e-01 7.50000000e-01] [6.12213345e-01 3.87786655e-01 7.50000000e-01] [3.87786655e-01 6.12213345e-01 7.50000000e-01] [8.87786655e-01 8.87786655e-01 2.50000000e-01] [1.12213345e-01 1.12213345e-01 2.50000000e-01] [1.12213345e-01 8.87786655e-01 2.50000000e-01] [8.87786655e-01 1.12213345e-01 2.50000000e-01] [8.59179462e-01 1.00000000e+00 2.50000000e-01] [1.40820538e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 8.59179462e-01 2.50000000e-01] [1.00000000e+00 1.40820538e-01 2.50000000e-01] [3.59179462e-01 5.00000000e-01 7.50000000e-01] [6.40820538e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.59179462e-01 7.50000000e-01] [5.00000000e-01 6.40820538e-01 7.50000000e-01] [1.40820538e-01 1.00000000e+00 7.50000000e-01] [8.59179462e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 1.40820538e-01 7.50000000e-01] [1.00000000e+00 8.59179462e-01 7.50000000e-01] [6.40820538e-01 5.00000000e-01 2.50000000e-01] [3.59179462e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 6.40820538e-01 2.50000000e-01] [5.00000000e-01 3.59179462e-01 2.50000000e-01] [9.39889302e-01 1.39840862e-01 9.79453711e-17] [6.01106976e-02 8.60159138e-01 9.79453711e-17] [8.60159138e-01 9.39889302e-01 9.79453711e-17] [1.39840862e-01 6.01106976e-02 9.79453711e-17] [6.01106976e-02 1.39840862e-01 5.00000000e-01] [9.39889302e-01 8.60159138e-01 5.00000000e-01] [1.39840862e-01 9.39889302e-01 5.00000000e-01] [8.60159138e-01 6.01106976e-02 5.00000000e-01] [4.39889302e-01 6.39840862e-01 5.00000000e-01] [5.60110698e-01 3.60159138e-01 5.00000000e-01] [3.60159138e-01 4.39889302e-01 5.00000000e-01] [6.39840862e-01 5.60110698e-01 5.00000000e-01] [5.60110698e-01 6.39840862e-01 9.79453711e-17] [4.39889302e-01 3.60159138e-01 9.79453711e-17] [6.39840862e-01 4.39889302e-01 9.79453711e-17] [3.60159138e-01 5.60110698e-01 9.79453711e-17] [2.56309575e-01 7.56309575e-01 8.74436688e-01] [7.43690425e-01 2.43690425e-01 8.74436688e-01] [2.43690425e-01 2.56309575e-01 8.74436688e-01] [7.56309575e-01 7.43690425e-01 8.74436688e-01] [7.43690425e-01 7.56309575e-01 6.25563312e-01] [2.56309575e-01 2.43690425e-01 6.25563312e-01] [7.56309575e-01 2.56309575e-01 6.25563312e-01] [2.43690425e-01 7.43690425e-01 6.25563312e-01] [7.56309575e-01 2.56309575e-01 3.74436688e-01] [2.43690425e-01 7.43690425e-01 3.74436688e-01] [7.43690425e-01 7.56309575e-01 3.74436688e-01] [2.56309575e-01 2.43690425e-01 3.74436688e-01] [2.43690425e-01 2.56309575e-01 1.25563312e-01] [7.56309575e-01 7.43690425e-01 1.25563312e-01] [2.56309575e-01 7.56309575e-01 1.25563312e-01] [7.43690425e-01 2.43690425e-01 1.25563312e-01] [5.98613469e-01 2.34727256e-01 2.66922863e-01] [4.01386531e-01 7.65272744e-01 2.66922863e-01] [7.65272744e-01 5.98613469e-01 2.66922863e-01] [2.34727256e-01 4.01386531e-01 2.66922863e-01] [4.01386531e-01 2.34727256e-01 2.33077137e-01] [5.98613469e-01 7.65272744e-01 2.33077137e-01] [2.34727256e-01 5.98613469e-01 2.33077137e-01] [7.65272744e-01 4.01386531e-01 2.33077137e-01] [9.86134691e-02 7.34727256e-01 7.66922863e-01] [9.01386531e-01 2.65272744e-01 7.66922863e-01] [2.65272744e-01 9.86134691e-02 7.66922863e-01] [7.34727256e-01 9.01386531e-01 7.66922863e-01] [9.01386531e-01 7.34727256e-01 7.33077137e-01] [9.86134691e-02 2.65272744e-01 7.33077137e-01] [7.34727256e-01 9.86134691e-02 7.33077137e-01] [2.65272744e-01 9.01386531e-01 7.33077137e-01] [4.01386531e-01 7.65272744e-01 7.33077137e-01] [5.98613469e-01 2.34727256e-01 7.33077137e-01] [2.34727256e-01 4.01386531e-01 7.33077137e-01] [7.65272744e-01 5.98613469e-01 7.33077137e-01] [5.98613469e-01 7.65272744e-01 7.66922863e-01] [4.01386531e-01 2.34727256e-01 7.66922863e-01] [7.65272744e-01 4.01386531e-01 7.66922863e-01] [2.34727256e-01 5.98613469e-01 7.66922863e-01] [9.01386531e-01 2.65272744e-01 2.33077137e-01] [9.86134691e-02 7.34727256e-01 2.33077137e-01] [7.34727256e-01 9.01386531e-01 2.33077137e-01] [2.65272744e-01 9.86134691e-02 2.33077137e-01] [9.86134691e-02 2.65272744e-01 2.66922863e-01] [9.01386531e-01 7.34727256e-01 2.66922863e-01] [2.65272744e-01 9.01386531e-01 2.66922863e-01] [7.34727256e-01 9.86134691e-02 2.66922863e-01]] cellpar = Cell([[10.92699689596117, 1.3105671360759486e-35, -5.317323783658982e-31], [-1.6870607645311873e-35, 10.926996895960714, 6.524724699767568e-17], [9.480514245809112e-32, 7.582889433278146e-17, 4.71851338552803]]) forces = [[ 1.08957940e-10 1.08957940e-10 6.28275781e-28] [-1.08957940e-10 -1.08957940e-10 -6.65498288e-28] [-1.08957940e-10 1.08957940e-10 6.65498288e-28] [ 1.08957940e-10 -1.08957940e-10 -6.31998032e-28] [ 1.08957940e-10 1.08957940e-10 6.28275781e-28] [-1.08957940e-10 -1.08957940e-10 -6.65498288e-28] [-1.08957940e-10 1.08957940e-10 6.74803915e-28] [ 1.08957940e-10 -1.08957940e-10 -6.43164784e-28] [-1.08957940e-10 -1.08957940e-10 -6.46887035e-28] [ 1.08957940e-10 1.08957940e-10 6.50609286e-28] [ 1.08957940e-10 -1.08957940e-10 -6.31998032e-28] [-1.08957940e-10 1.08957940e-10 6.35720283e-28] [-1.08957940e-10 -1.08957940e-10 -6.43164784e-28] [ 1.08957940e-10 1.08957940e-10 6.50609286e-28] [ 1.08957940e-10 -1.08957940e-10 -6.43164784e-28] [-1.08957940e-10 1.08957940e-10 6.41303659e-28] [ 1.53625924e-09 1.60329181e-45 -1.48890030e-29] [-1.53625924e-09 -1.60329181e-45 1.48890030e-29] [-6.89590453e-29 1.53625924e-09 9.17330601e-27] [ 2.37188929e-45 -1.53625924e-09 -9.16586150e-27] [ 1.53625924e-09 1.96220252e-45 7.44450148e-30] [-1.53625924e-09 -1.60329181e-45 1.48890030e-29] [-2.58596420e-29 1.53625924e-09 9.17702826e-27] [ 8.61988066e-30 -1.53625924e-09 -9.17330601e-27] [-1.53625924e-09 -3.44795227e-29 7.47576428e-41] [ 1.53625924e-09 1.84256562e-45 -7.47578487e-41] [ 2.37188929e-45 -1.53625924e-09 -9.17330601e-27] [ 6.89590453e-29 1.53625924e-09 9.18075051e-27] [-1.53625924e-09 -1.72292871e-45 7.44450148e-30] [ 1.53625924e-09 1.84256562e-45 -7.47578487e-41] [ 2.58596420e-29 -1.53625924e-09 -9.17702826e-27] [ 6.03391646e-29 1.53625924e-09 9.17330601e-27] [-1.00983786e-09 9.51319102e-11 5.68051341e-28] [ 1.00983786e-09 -9.51319102e-11 -5.68051341e-28] [-9.51319102e-11 -1.00983786e-09 -6.02994044e-27] [ 9.51319102e-11 1.00983786e-09 6.02994044e-27] [ 1.00983786e-09 9.51319102e-11 5.68051341e-28] [-1.00983786e-09 -9.51319102e-11 -5.68051341e-28] [ 9.51319102e-11 -1.00983786e-09 -6.02994044e-27] [-9.51319102e-11 1.00983786e-09 6.02994044e-27] [-1.00983786e-09 9.51319102e-11 5.68051341e-28] [ 1.00983786e-09 -9.51319102e-11 -5.68051341e-28] [-9.51319102e-11 -1.00983786e-09 -6.02994044e-27] [ 9.51319102e-11 1.00983786e-09 6.02994044e-27] [ 1.00983786e-09 9.51319102e-11 5.68051341e-28] [-1.00983786e-09 -9.51319102e-11 -5.68051341e-28] [ 9.51319102e-11 -1.00983786e-09 -6.02994044e-27] [-9.51319102e-11 1.00983786e-09 6.02994044e-27] [ 7.67662914e-11 7.67662914e-11 -6.01842298e-09] [-7.67662914e-11 -7.67662914e-11 -6.01842298e-09] [-7.67662914e-11 7.67662914e-11 -6.01842298e-09] [ 7.67662914e-11 -7.67662914e-11 -6.01842298e-09] [-7.67662914e-11 7.67662914e-11 6.01842298e-09] [ 7.67662914e-11 -7.67662914e-11 6.01842298e-09] [ 7.67662914e-11 7.67662914e-11 6.01842298e-09] [-7.67662914e-11 -7.67662914e-11 6.01842298e-09] [ 7.67662914e-11 7.67662914e-11 -6.01842298e-09] [-7.67662914e-11 -7.67662914e-11 -6.01842298e-09] [-7.67662914e-11 7.67662914e-11 -6.01842298e-09] [ 7.67662914e-11 -7.67662914e-11 -6.01842298e-09] [-7.67662914e-11 7.67662914e-11 6.01842298e-09] [ 7.67662914e-11 -7.67662914e-11 6.01842298e-09] [ 7.67662914e-11 7.67662914e-11 6.01842298e-09] [-7.67662914e-11 -7.67662914e-11 6.01842298e-09] [ 9.55605703e-10 1.91859179e-10 -1.37501451e-10] [-9.55605703e-10 -1.91859179e-10 -1.37501451e-10] [-1.91859179e-10 9.55605703e-10 -1.37501451e-10] [ 1.91859179e-10 -9.55605703e-10 -1.37501451e-10] [-9.55605703e-10 1.91859179e-10 1.37501451e-10] [ 9.55605703e-10 -1.91859179e-10 1.37501451e-10] [ 1.91859179e-10 9.55605703e-10 1.37501451e-10] [-1.91859179e-10 -9.55605703e-10 1.37501451e-10] [ 9.55605703e-10 1.91859179e-10 -1.37501451e-10] [-9.55605703e-10 -1.91859179e-10 -1.37501451e-10] [-1.91859179e-10 9.55605703e-10 -1.37501451e-10] [ 1.91859179e-10 -9.55605703e-10 -1.37501451e-10] [-9.55605703e-10 1.91859179e-10 1.37501451e-10] [ 9.55605703e-10 -1.91859179e-10 1.37501451e-10] [ 1.91859179e-10 9.55605703e-10 1.37501451e-10] [-1.91859179e-10 -9.55605703e-10 1.37501451e-10] [-9.55605703e-10 -1.91859179e-10 1.37501451e-10] [ 9.55605703e-10 1.91859179e-10 1.37501451e-10] [ 1.91859179e-10 -9.55605703e-10 1.37501451e-10] [-1.91859179e-10 9.55605703e-10 1.37501451e-10] [ 9.55605703e-10 -1.91859179e-10 -1.37501451e-10] [-9.55605703e-10 1.91859179e-10 -1.37501451e-10] [-1.91859179e-10 -9.55605703e-10 -1.37501451e-10] [ 1.91859179e-10 9.55605703e-10 -1.37501451e-10] [-9.55605703e-10 -1.91859179e-10 1.37501451e-10] [ 9.55605703e-10 1.91859179e-10 1.37501451e-10] [ 1.91859179e-10 -9.55605703e-10 1.37501451e-10] [-1.91859179e-10 9.55605703e-10 1.37501451e-10] [ 9.55605703e-10 -1.91859179e-10 -1.37501451e-10] [-9.55605703e-10 1.91859179e-10 -1.37501451e-10] [-1.91859179e-10 -9.55605703e-10 -1.37501451e-10] [ 1.91859179e-10 9.55605703e-10 -1.37501451e-10]] stress = [ 4.66207907e-11 4.66207907e-11 -4.39747462e-11 -6.14464793e-27 -1.10146762e-42 1.67028733e-59] energy per atom = -19.07945619149468 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0