element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/a', 'x1', 'x2', '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: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 17:25:45 -216.758389 22.404128 BFGS: 1 17:25:45 -244.283181 20.446300 BFGS: 2 17:25:46 -264.749195 17.295075 BFGS: 3 17:25:46 -280.868750 14.895919 BFGS: 4 17:25:47 -298.471064 10.533356 BFGS: 5 17:25:48 -310.239397 8.166169 BFGS: 6 17:25:48 -319.140020 6.208023 BFGS: 7 17:25:49 -325.324864 5.188858 BFGS: 8 17:25:49 -329.770318 3.793127 BFGS: 9 17:25:50 -332.092033 3.184467 BFGS: 10 17:25:51 -333.593086 3.688064 BFGS: 11 17:25:51 -334.785588 4.191691 BFGS: 12 17:25:52 -335.861990 4.590171 BFGS: 13 17:25:53 -336.898707 4.927301 BFGS: 14 17:25:54 -337.927443 5.225027 BFGS: 15 17:25:55 -338.961440 5.498605 BFGS: 16 17:25:56 -340.006313 5.746806 BFGS: 17 17:25:57 -341.061836 5.984382 BFGS: 18 17:25:58 -342.125602 6.208926 BFGS: 19 17:25:59 -343.195516 6.419504 BFGS: 20 17:26:00 -344.269027 6.619981 BFGS: 21 17:26:01 -345.344063 6.814796 BFGS: 22 17:26:01 -346.414586 6.989095 BFGS: 23 17:26:02 -347.476344 7.150180 BFGS: 24 17:26:03 -348.523665 7.293311 BFGS: 25 17:26:03 -349.551703 7.422415 BFGS: 26 17:26:04 -350.553146 7.528300 BFGS: 27 17:26:04 -351.522928 7.613678 BFGS: 28 17:26:04 -352.456460 7.677820 BFGS: 29 17:26:05 -353.350885 7.720616 BFGS: 30 17:26:05 -354.205731 7.742712 BFGS: 31 17:26:05 -355.024026 7.747759 BFGS: 32 17:26:05 -355.809663 7.733562 BFGS: 33 17:26:05 -356.570281 7.705105 BFGS: 34 17:26:05 -357.313620 7.724794 BFGS: 35 17:26:06 -358.047549 7.803246 BFGS: 36 17:26:06 -358.779260 7.883530 BFGS: 37 17:26:07 -359.514909 7.954329 BFGS: 38 17:26:08 -360.251791 8.022572 BFGS: 39 17:26:08 -360.990603 8.092882 BFGS: 40 17:26:09 -361.732012 8.159286 BFGS: 41 17:26:10 -362.477975 8.226173 BFGS: 42 17:26:10 -363.228876 8.294436 BFGS: 43 17:26:10 -363.984837 8.366899 BFGS: 44 17:26:11 -364.745122 8.441343 BFGS: 45 17:26:12 -365.508807 8.518009 BFGS: 46 17:26:12 -366.274863 8.604431 BFGS: 47 17:26:12 -367.048005 8.688846 BFGS: 48 17:26:13 -367.836518 8.779586 BFGS: 49 17:26:14 -368.651683 8.878527 BFGS: 50 17:26:15 -369.509285 8.991759 BFGS: 51 17:26:15 -370.432632 9.115547 BFGS: 52 17:26:16 -371.444176 9.256735 BFGS: 53 17:26:16 -372.578951 9.419885 BFGS: 54 17:26:17 -373.882934 9.610161 BFGS: 55 17:26:17 -375.414673 9.842613 BFGS: 56 17:26:18 -377.237709 10.100308 BFGS: 57 17:26:19 -379.428328 10.397591 BFGS: 58 17:26:19 -382.074593 10.737346 BFGS: 59 17:26:20 -385.282486 11.127632 BFGS: 60 17:26:21 -389.169433 11.547089 BFGS: 61 17:26:22 -393.853204 11.986515 BFGS: 62 17:26:22 -399.327489 12.330377 BFGS: 63 17:26:23 -405.009712 12.331129 BFGS: 64 17:26:23 -408.217110 11.928440 BFGS: 65 17:26:24 -409.738650 11.672529 BFGS: 66 17:26:24 -410.939567 11.531492 BFGS: 67 17:26:24 -412.059189 11.433067 BFGS: 68 17:26:24 -413.146005 11.358524 BFGS: 69 17:26:24 -414.215995 11.298123 BFGS: 70 17:26:24 -415.275883 11.246961 BFGS: 71 17:26:25 -416.329248 11.203237 BFGS: 72 17:26:25 -417.378262 11.163354 BFGS: 73 17:26:26 -418.423674 11.127024 BFGS: 74 17:26:26 -419.466737 11.095282 BFGS: 75 17:26:27 -420.508582 11.063784 BFGS: 76 17:26:27 -421.548742 11.034189 BFGS: 77 17:26:27 -422.587991 11.011228 BFGS: 78 17:26:28 -423.626772 10.983536 BFGS: 79 17:26:28 -424.665456 10.957211 BFGS: 80 17:26:28 -425.707427 10.930910 BFGS: 81 17:26:29 -426.749188 10.903777 BFGS: 82 17:26:29 -427.790525 10.876815 BFGS: 83 17:26:29 -428.833190 10.849315 BFGS: 84 17:26:29 -429.875472 10.821199 BFGS: 85 17:26:30 -430.917761 10.792879 BFGS: 86 17:26:30 -431.960266 10.764309 BFGS: 87 17:26:31 -433.003193 10.735451 BFGS: 88 17:26:31 -434.046743 10.706276 BFGS: 89 17:26:31 -435.091125 10.676765 BFGS: 90 17:26:32 -436.136550 10.646902 BFGS: 91 17:26:32 -437.183287 10.619338 BFGS: 92 17:26:33 -438.233034 10.588879 BFGS: 93 17:26:33 -439.284810 10.559006 BFGS: 94 17:26:34 -440.340697 10.527990 BFGS: 95 17:26:35 -441.398883 10.496625 BFGS: 96 17:26:35 -442.460709 10.464806 BFGS: 97 17:26:36 -443.525556 10.432768 BFGS: 98 17:26:36 -444.594494 10.406401 BFGS: 99 17:26:36 -445.670022 10.374177 BFGS: 100 17:26:37 -446.749975 10.348138 BFGS: 101 17:26:37 -447.834465 10.317480 BFGS: 102 17:26:38 -448.924771 10.285679 BFGS: 103 17:26:38 -450.020948 10.254103 BFGS: 104 17:26:39 -451.123713 10.222925 BFGS: 105 17:26:39 -452.234033 10.193454 BFGS: 106 17:26:40 -453.354375 10.169641 BFGS: 107 17:26:41 -454.483787 10.148726 BFGS: 108 17:26:41 -455.624752 10.122303 BFGS: 109 17:26:42 -456.778083 10.097593 BFGS: 110 17:26:42 -457.944497 10.075634 BFGS: 111 17:26:42 -459.126360 10.059447 BFGS: 112 17:26:43 -460.326060 10.043291 BFGS: 113 17:26:43 -461.543783 10.031081 BFGS: 114 17:26:43 -462.781619 10.024039 BFGS: 115 17:26:43 -464.044396 10.029124 BFGS: 116 17:26:44 -465.330294 10.034660 BFGS: 117 17:26:45 -466.642851 10.047909 BFGS: 118 17:26:45 -467.984262 10.070083 BFGS: 119 17:26:46 -469.357086 10.109427 BFGS: 120 17:26:47 -470.760681 10.152878 BFGS: 121 17:26:47 -472.197508 10.208447 BFGS: 122 17:26:48 -473.668389 10.276743 BFGS: 123 17:26:49 -475.171689 10.358366 BFGS: 124 17:26:49 -476.705795 10.454171 BFGS: 125 17:26:50 -478.268067 10.562411 BFGS: 126 17:26:50 -479.855762 10.695807 BFGS: 127 17:26:51 -481.465999 10.826536 BFGS: 128 17:26:51 -483.093693 10.966884 BFGS: 129 17:26:51 -484.734773 11.115291 BFGS: 130 17:26:51 -486.385376 11.270153 BFGS: 131 17:26:52 -488.042033 11.430773 BFGS: 132 17:26:53 -489.702111 11.595247 BFGS: 133 17:26:53 -491.364040 11.760881 BFGS: 134 17:26:54 -493.024767 11.927462 BFGS: 135 17:26:54 -494.683155 12.094206 BFGS: 136 17:26:55 -496.338620 12.263641 BFGS: 137 17:26:56 -497.990219 12.428836 BFGS: 138 17:26:57 -499.640189 12.597463 BFGS: 139 17:26:58 -501.287282 12.760219 BFGS: 140 17:26:58 -502.932531 12.921437 BFGS: 141 17:26:59 -504.577005 13.089823 BFGS: 142 17:27:00 -506.218256 13.247297 BFGS: 143 17:27:00 -507.862182 13.405659 BFGS: 144 17:27:00 -509.512085 13.567203 BFGS: 145 17:27:01 -511.164662 13.723032 BFGS: 146 17:27:01 -512.821231 13.878303 BFGS: 147 17:27:02 -514.482721 14.033095 BFGS: 148 17:27:02 -516.150063 14.187537 BFGS: 149 17:27:03 -517.824155 14.341769 BFGS: 150 17:27:03 -519.505845 14.495921 BFGS: 151 17:27:03 -521.195930 14.650111 BFGS: 152 17:27:04 -522.895157 14.804438 BFGS: 153 17:27:04 -524.604224 14.958986 BFGS: 154 17:27:05 -526.323785 15.113820 BFGS: 155 17:27:05 -528.054452 15.268992 BFGS: 156 17:27:05 -529.796800 15.424537 BFGS: 157 17:27:06 -531.551368 15.580477 BFGS: 158 17:27:06 -533.318832 15.747601 BFGS: 159 17:27:07 -535.097209 15.904186 BFGS: 160 17:27:07 -536.889310 16.061109 BFGS: 161 17:27:07 -538.695594 16.218386 BFGS: 162 17:27:08 -540.516687 16.382626 BFGS: 163 17:27:08 -542.351012 16.541781 BFGS: 164 17:27:09 -544.202488 16.699880 BFGS: 165 17:27:09 -546.069768 16.858158 BFGS: 166 17:27:10 -547.954955 17.016421 BFGS: 167 17:27:10 -549.856489 17.175871 BFGS: 168 17:27:11 -551.773905 17.333260 BFGS: 169 17:27:11 -553.708602 17.490785 BFGS: 170 17:27:12 -555.660463 17.648078 BFGS: 171 17:27:12 -557.629548 17.804880 BFGS: 172 17:27:12 -559.615997 17.960977 BFGS: 173 17:27:13 -561.619997 18.116173 BFGS: 174 17:27:13 -563.641772 18.270272 BFGS: 175 17:27:14 -565.681581 18.423077 BFGS: 176 17:27:14 -567.739743 18.574388 BFGS: 177 17:27:14 -569.816654 18.724001 BFGS: 178 17:27:14 -571.912986 18.875941 BFGS: 179 17:27:15 -574.030498 19.025641 BFGS: 180 17:27:15 -576.171786 19.170162 BFGS: 181 17:27:16 -578.334008 19.311709 BFGS: 182 17:27:16 -580.519664 19.457753 BFGS: 183 17:27:17 -582.728692 19.593069 BFGS: 184 17:27:17 -584.968415 19.747219 BFGS: 185 17:27:18 -587.238009 19.876753 BFGS: 186 17:27:18 -589.550871 20.003971 BFGS: 187 17:27:19 -591.918442 20.131843 BFGS: 188 17:27:20 -594.358937 20.255628 BFGS: 189 17:27:20 -596.896845 20.378809 BFGS: 190 17:27:21 -599.570623 20.505165 BFGS: 191 17:27:22 -602.426611 20.629553 BFGS: 192 17:27:22 -605.504411 20.755500 BFGS: 193 17:27:23 -608.795477 20.879839 BFGS: 194 17:27:23 -612.282517 21.000423 BFGS: 195 17:27:24 -615.991187 21.115520 BFGS: 196 17:27:24 -619.982814 21.227696 BFGS: 197 17:27:25 -624.254161 21.334026 BFGS: 198 17:27:25 -627.731083 21.411070 BFGS: 199 17:27:26 -630.163663 21.460770 BFGS: 200 17:27:26 -632.310389 21.503845 BFGS: 201 17:27:27 -634.354682 21.527960 BFGS: 202 17:27:28 -636.341142 21.548076 BFGS: 203 17:27:28 -638.290027 21.556955 BFGS: 204 17:27:29 -640.210889 21.560135 BFGS: 205 17:27:29 -642.111536 21.558687 BFGS: 206 17:27:30 -643.993745 21.552952 BFGS: 207 17:27:30 -645.860180 21.543385 BFGS: 208 17:27:31 -647.712596 21.530249 BFGS: 209 17:27:31 -649.552218 21.513713 BFGS: 210 17:27:32 -651.379921 21.493890 BFGS: 211 17:27:32 -653.196331 21.470856 BFGS: 212 17:27:33 -655.001890 21.444659 BFGS: 213 17:27:33 -656.796903 21.415325 BFGS: 214 17:27:34 -658.581562 21.382870 BFGS: 215 17:27:34 -660.356234 21.347834 BFGS: 216 17:27:35 -662.121906 21.309173 BFGS: 217 17:27:35 -663.877296 21.267351 BFGS: 218 17:27:35 -665.622346 21.222375 BFGS: 219 17:27:36 -667.356930 21.174234 BFGS: 220 17:27:36 -669.080952 21.127476 BFGS: 221 17:27:37 -670.794773 21.073347 BFGS: 222 17:27:37 -672.497019 21.015701 BFGS: 223 17:27:38 -674.188029 20.954894 BFGS: 224 17:27:38 -675.867502 20.897899 BFGS: 225 17:27:39 -677.534105 20.830355 BFGS: 226 17:27:39 -679.188993 20.765239 BFGS: 227 17:27:40 -680.832409 20.691112 BFGS: 228 17:27:40 -682.463527 20.614140 BFGS: 229 17:27:41 -684.081377 20.533840 BFGS: 230 17:27:41 -685.685827 20.450396 BFGS: 231 17:27:42 -687.276423 20.363736 BFGS: 232 17:27:42 -688.852848 20.273910 BFGS: 233 17:27:43 -690.414728 20.180920 BFGS: 234 17:27:43 -691.961719 20.084800 BFGS: 235 17:27:43 -693.493472 19.985574 BFGS: 236 17:27:44 -695.009694 19.890261 BFGS: 237 17:27:44 -696.509973 19.788692 BFGS: 238 17:27:45 -697.994277 19.682162 BFGS: 239 17:27:45 -699.462709 19.571301 BFGS: 240 17:27:46 -700.913883 19.465090 BFGS: 241 17:27:46 -702.347667 19.347781 BFGS: 242 17:27:47 -703.764843 19.228527 BFGS: 243 17:27:47 -705.163959 19.105840 BFGS: 244 17:27:48 -706.545681 18.981050 BFGS: 245 17:27:48 -707.909378 18.862795 BFGS: 246 17:27:49 -709.253779 18.732774 BFGS: 247 17:27:49 -710.579698 18.600009 BFGS: 248 17:27:49 -711.887387 18.465233 BFGS: 249 17:27:50 -713.176294 18.327836 BFGS: 250 17:27:50 -714.447514 18.213913 BFGS: 251 17:27:51 -715.698785 18.077206 BFGS: 252 17:27:51 -716.932327 17.934483 BFGS: 253 17:27:52 -718.146410 17.788501 BFGS: 254 17:27:52 -719.342284 17.641913 BFGS: 255 17:27:53 -720.518858 17.497256 BFGS: 256 17:27:53 -721.677854 17.346409 BFGS: 257 17:27:54 -722.817987 17.195902 BFGS: 258 17:27:55 -723.941068 17.042569 BFGS: 259 17:27:55 -725.044562 16.885304 BFGS: 260 17:27:56 -726.130850 16.735133 BFGS: 261 17:27:56 -727.196899 16.573994 BFGS: 262 17:27:57 -728.246697 16.416581 BFGS: 263 17:27:57 -729.276298 16.251387 BFGS: 264 17:27:57 -730.291112 16.093526 BFGS: 265 17:27:58 -731.285296 15.933535 BFGS: 266 17:27:58 -732.266102 15.778321 BFGS: 267 17:27:59 -733.225328 15.611261 BFGS: 268 17:27:59 -734.172888 15.453284 BFGS: 269 17:28:00 -735.099375 15.280606 BFGS: 270 17:28:00 -736.014062 15.119553 BFGS: 271 17:28:01 -736.910638 14.945874 BFGS: 272 17:28:01 -737.793734 14.779636 BFGS: 273 17:28:02 -738.659690 14.606229 BFGS: 274 17:28:02 -739.511812 14.437333 BFGS: 275 17:28:03 -740.348084 14.263804 BFGS: 276 17:28:03 -741.170608 14.093053 BFGS: 277 17:28:03 -741.978280 13.919161 BFGS: 278 17:28:04 -742.772651 13.751950 BFGS: 279 17:28:04 -743.553237 13.577635 BFGS: 280 17:28:05 -744.321050 13.412395 BFGS: 281 17:28:06 -745.076247 13.236713 BFGS: 282 17:28:06 -745.819306 13.064235 BFGS: 283 17:28:07 -746.549198 12.888179 BFGS: 284 17:28:07 -747.267425 12.714760 BFGS: 285 17:28:08 -747.973927 12.554381 BFGS: 286 17:28:08 -748.668119 12.378765 BFGS: 287 17:28:09 -749.351269 12.203961 BFGS: 288 17:28:10 -750.023492 12.030855 BFGS: 289 17:28:10 -750.685173 11.855763 BFGS: 290 17:28:11 -751.336445 11.682932 BFGS: 291 17:28:11 -751.977696 11.508134 BFGS: 292 17:28:12 -752.609107 11.341875 BFGS: 293 17:28:12 -753.230956 11.167507 BFGS: 294 17:28:13 -753.843137 10.992222 BFGS: 295 17:28:13 -754.446378 10.823500 BFGS: 296 17:28:14 -755.040129 10.647531 BFGS: 297 17:28:14 -755.625770 10.483042 BFGS: 298 17:28:15 -756.202700 10.310775 BFGS: 299 17:28:15 -756.771723 10.137842 BFGS: 300 17:28:15 -757.332328 9.963683 BFGS: 301 17:28:15 -757.885191 9.796183 BFGS: 302 17:28:16 -758.430245 9.623229 BFGS: 303 17:28:16 -758.967878 9.451549 BFGS: 304 17:28:17 -759.498084 9.279440 BFGS: 305 17:28:17 -760.021309 9.110013 BFGS: 306 17:28:18 -760.537692 8.939262 BFGS: 307 17:28:18 -761.047433 8.769707 BFGS: 308 17:28:19 -761.550603 8.599978 BFGS: 309 17:28:19 -762.047613 8.431832 BFGS: 310 17:28:20 -762.538487 8.263435 BFGS: 311 17:28:21 -763.023672 8.096956 BFGS: 312 17:28:21 -763.503145 7.930045 BFGS: 313 17:28:22 -763.977404 7.765466 BFGS: 314 17:28:22 -764.446361 7.600165 BFGS: 315 17:28:23 -764.910582 7.437732 BFGS: 316 17:28:23 -765.369894 7.274135 BFGS: 317 17:28:24 -765.824955 7.114106 BFGS: 318 17:28:24 -766.275471 6.952266 BFGS: 319 17:28:25 -766.722225 6.794914 BFGS: 320 17:28:25 -767.164764 6.634845 BFGS: 321 17:28:25 -767.604037 6.480698 BFGS: 322 17:28:26 -768.039440 6.320728 BFGS: 323 17:28:26 -768.472349 6.171756 BFGS: 324 17:28:26 -768.901179 6.029446 BFGS: 325 17:28:26 -769.327963 6.119334 BFGS: 326 17:28:26 -769.751216 6.252248 BFGS: 327 17:28:26 -770.172932 6.344879 BFGS: 328 17:28:27 -770.591710 6.470419 BFGS: 329 17:28:27 -771.008709 6.573100 BFGS: 330 17:28:28 -771.423232 6.693563 BFGS: 331 17:28:28 -771.836079 6.799234 BFGS: 332 17:28:29 -772.246837 6.916290 BFGS: 333 17:28:29 -772.656054 7.023886 BFGS: 334 17:28:30 -773.064235 7.139973 BFGS: 335 17:28:30 -773.470967 7.251433 BFGS: 336 17:28:31 -773.876573 7.365269 BFGS: 337 17:28:32 -774.280947 7.475352 BFGS: 338 17:28:32 -774.684161 7.587315 BFGS: 339 17:28:33 -775.086355 7.697060 BFGS: 340 17:28:34 -775.487530 7.807901 BFGS: 341 17:28:35 -775.887814 7.917121 BFGS: 342 17:28:36 -776.287254 8.023836 BFGS: 343 17:28:36 -776.685929 8.126422 BFGS: 344 17:28:37 -777.083715 8.240609 BFGS: 345 17:28:37 -777.481115 8.344209 BFGS: 346 17:28:38 -777.877795 8.455241 BFGS: 347 17:28:38 -778.274117 8.556215 BFGS: 348 17:28:39 -778.670075 8.666902 BFGS: 349 17:28:39 -779.066063 8.771684 BFGS: 350 17:28:40 -779.461715 8.879548 BFGS: 351 17:28:40 -779.857181 8.983618 BFGS: 352 17:28:41 -780.252366 9.089429 BFGS: 353 17:28:41 -780.647412 9.192682 BFGS: 354 17:28:42 -781.042414 9.296607 BFGS: 355 17:28:43 -781.437284 9.399464 BFGS: 356 17:28:43 -781.832221 9.502334 BFGS: 357 17:28:44 -782.226987 9.606108 BFGS: 358 17:28:45 -782.621814 9.707080 BFGS: 359 17:28:45 -783.016637 9.808534 BFGS: 360 17:28:46 -783.411792 9.908284 BFGS: 361 17:28:47 -783.806859 10.007183 BFGS: 362 17:28:47 -784.202057 10.106850 BFGS: 363 17:28:48 -784.597424 10.204907 BFGS: 364 17:28:48 -784.992930 10.303010 BFGS: 365 17:28:49 -785.388622 10.399837 BFGS: 366 17:28:49 -785.784498 10.496471 BFGS: 367 17:28:50 -786.180681 10.592067 BFGS: 368 17:28:50 -786.577098 10.687773 BFGS: 369 17:28:50 -786.973787 10.782060 BFGS: 370 17:28:51 -787.371049 10.876358 BFGS: 371 17:28:51 -787.768451 10.971253 BFGS: 372 17:28:52 -788.166195 11.067191 BFGS: 373 17:28:52 -788.564646 11.160533 BFGS: 374 17:28:53 -788.963387 11.251896 BFGS: 375 17:28:53 -789.362482 11.343992 BFGS: 376 17:28:54 -789.762001 11.434361 BFGS: 377 17:28:54 -790.162283 11.526944 BFGS: 378 17:28:55 -790.563509 11.613898 BFGS: 379 17:28:55 -790.965599 11.705656 BFGS: 380 17:28:56 -791.368406 11.792284 BFGS: 381 17:28:56 -791.771622 11.882130 BFGS: 382 17:28:57 -792.175400 11.967859 BFGS: 383 17:28:57 -792.579771 12.056206 BFGS: 384 17:28:58 -792.985470 12.141302 BFGS: 385 17:28:58 -793.391682 12.228310 BFGS: 386 17:28:58 -793.798871 12.314318 BFGS: 387 17:28:59 -794.206461 12.399762 BFGS: 388 17:28:59 -794.614425 12.484912 BFGS: 389 17:29:00 -795.022892 12.570759 BFGS: 390 17:29:00 -795.432256 12.654741 BFGS: 391 17:29:01 -795.842093 12.740325 BFGS: 392 17:29:02 -796.252595 12.827576 BFGS: 393 17:29:02 -796.663717 12.904697 BFGS: 394 17:29:03 -797.075390 12.993094 BFGS: 395 17:29:04 -797.488170 13.035291 BFGS: 396 17:29:04 -797.900615 13.104091 BFGS: 397 17:29:05 -798.313467 13.184517 BFGS: 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12.708723 BFGS: 688 17:31:11 -1125.855439 11.588472 BFGS: 689 17:31:12 -1127.203903 13.527280 BFGS: 690 17:31:12 -1128.198117 15.943932 BFGS: 691 17:31:13 -1128.851321 17.688813 BFGS: 692 17:31:14 -1129.415340 18.968979 BFGS: 693 17:31:14 -1129.949209 19.975129 BFGS: 694 17:31:15 -1130.488202 20.801386 BFGS: 695 17:31:15 -1131.042208 21.464447 BFGS: 696 17:31:16 -1131.620085 22.009461 BFGS: 697 17:31:17 -1132.221361 22.428284 BFGS: 698 17:31:17 -1132.845719 22.747075 BFGS: 699 17:31:18 -1133.487307 22.961385 BFGS: 700 17:31:18 -1134.144985 23.074568 BFGS: 701 17:31:19 -1134.814813 23.122921 BFGS: 702 17:31:19 -1135.490634 23.053603 BFGS: 703 17:31:19 -1136.168636 22.891037 BFGS: 704 17:31:20 -1136.846912 22.697066 BFGS: 705 17:31:20 -1137.519489 22.397585 BFGS: 706 17:31:21 -1138.178315 21.995290 BFGS: 707 17:31:21 -1138.824422 21.534277 BFGS: 708 17:31:22 -1139.452037 20.962783 BFGS: 709 17:31:22 -1140.056288 20.320682 BFGS: 710 17:31:23 -1140.635263 19.599809 BFGS: 711 17:31:23 -1141.184001 18.822202 BFGS: 712 17:31:23 -1141.700116 17.977545 BFGS: 713 17:31:24 -1142.179021 17.097156 BFGS: 714 17:31:24 -1142.615957 16.200247 BFGS: 715 17:31:25 -1143.014213 15.320386 BFGS: 716 17:31:25 -1143.375940 14.450844 BFGS: 717 17:31:25 -1143.704790 13.597109 BFGS: 718 17:31:26 -1144.005021 13.143790 BFGS: 719 17:31:26 -1144.277129 13.762765 BFGS: 720 17:31:26 -1144.525763 14.460794 BFGS: 721 17:31:27 -1144.751896 15.190658 BFGS: 722 17:31:27 -1144.959515 15.972498 BFGS: 723 17:31:28 -1145.147882 16.750865 BFGS: 724 17:31:28 -1145.319629 17.532932 BFGS: 725 17:31:29 -1145.475917 18.283028 BFGS: 726 17:31:29 -1145.618969 19.037490 BFGS: 727 17:31:30 -1145.751578 19.733099 BFGS: 728 17:31:30 -1145.871589 20.462144 BFGS: 729 17:31:31 -1145.982849 21.094404 BFGS: 730 17:31:32 -1146.084130 21.789288 BFGS: 731 17:31:32 -1146.177512 22.366714 BFGS: 732 17:31:33 -1146.261555 23.062735 BFGS: 733 17:31:34 -1146.338576 23.565277 BFGS: 734 17:31:34 -1146.405440 24.287434 BFGS: 735 17:31:35 -1146.464692 24.715185 BFGS: 736 17:31:36 -1146.514492 25.486032 BFGS: 737 17:31:36 -1146.555927 25.859441 BFGS: 738 17:31:37 -1146.587726 26.611722 BFGS: 739 17:31:38 -1146.612421 26.899723 BFGS: 740 17:31:38 -1146.630674 27.230884 BFGS: 741 17:31:39 -1146.650648 27.258071 BFGS: 742 17:31:39 -1146.663675 26.844000 BFGS: 743 17:31:40 -1146.670281 26.719649 BFGS: 744 17:31:40 -1146.674043 26.314078 BFGS: 745 17:31:41 -1146.676320 26.137004 BFGS: 746 17:31:42 -1146.677439 26.038165 BFGS: 747 17:31:42 -1146.678062 26.009450 BFGS: 748 17:31:43 -1146.678315 26.012692 BFGS: 749 17:31:44 -1146.678442 26.034485 BFGS: 750 17:31:44 -1146.678453 26.037633 BFGS: 751 17:31:45 -1146.679418 26.069976 BFGS: 752 17:31:45 -1146.695462 26.434945 BFGS: 753 17:31:46 -1146.723890 26.828265 BFGS: 754 17:31:46 -1146.786085 27.399539 BFGS: 755 17:31:47 -1146.885437 27.956603 BFGS: 756 17:31:47 -1147.027445 28.508677 BFGS: 757 17:31:47 -1147.215365 29.062164 BFGS: 758 17:31:48 -1147.446766 29.606062 BFGS: 759 17:31:48 -1147.725522 30.141511 BFGS: 760 17:31:49 -1148.048776 30.675631 BFGS: 761 17:31:49 -1148.415893 31.202950 BFGS: 762 17:31:49 -1148.813638 31.732251 BFGS: 763 17:31:50 -1149.254609 32.254866 BFGS: 764 17:31:50 -1149.719374 32.778725 BFGS: 765 17:31:51 -1150.227491 33.279365 BFGS: 766 17:31:51 -1150.759579 33.797336 BFGS: 767 17:31:51 -1151.321470 34.289515 BFGS: 768 17:31:52 -1151.916265 34.780557 BFGS: 769 17:31:52 -1152.542870 35.253718 BFGS: 770 17:31:52 -1153.190356 35.731691 BFGS: 771 17:31:53 -1153.870293 36.174154 BFGS: 772 17:31:53 -1154.587308 36.611762 BFGS: 773 17:31:53 -1155.351434 36.991587 BFGS: 774 17:31:54 -1155.995295 37.243775 BFGS: 775 17:31:54 -1156.430453 37.279064 BFGS: 776 17:31:54 -1156.738985 37.151163 BFGS: 777 17:31:55 -1156.968906 36.933384 BFGS: 778 17:31:56 -1157.143702 36.620779 BFGS: 779 17:31:56 -1157.278587 36.262586 BFGS: 780 17:31:57 -1157.380503 35.845604 BFGS: 781 17:31:58 -1157.451673 35.403082 BFGS: 782 17:31:58 -1157.494976 34.851061 BFGS: 783 17:31:59 -1157.509127 34.526036 BFGS: 784 17:31:59 -1157.514198 34.294842 BFGS: 785 17:32:00 -1157.518241 34.377049 BFGS: 786 17:32:00 -1157.518971 34.312496 BFGS: 787 17:32:01 -1157.519234 34.339098 BFGS: 788 17:32:01 -1157.519464 34.361603 BFGS: 789 17:32:02 -1157.519600 34.381033 BFGS: 790 17:32:03 -1157.520388 34.444355 BFGS: 791 17:32:03 -1157.522326 34.531201 BFGS: 792 17:32:04 -1157.527649 34.703704 BFGS: 793 17:32:04 -1157.541368 34.943780 BFGS: 794 17:32:05 -1157.577635 35.409783 BFGS: 795 17:32:05 -1157.660043 36.024236 BFGS: 796 17:32:06 -1157.792590 36.688041 BFGS: 797 17:32:06 -1157.979339 37.297553 BFGS: 798 17:32:07 -1158.222278 37.937071 BFGS: 799 17:32:07 -1158.507418 38.545924 BFGS: 800 17:32:08 -1158.822652 39.155903 BFGS: 801 17:32:08 -1159.176919 39.724566 BFGS: 802 17:32:09 -1159.550995 40.286868 BFGS: 803 17:32:09 -1159.944279 40.799780 BFGS: 804 17:32:10 -1160.384690 41.281355 BFGS: 805 17:32:10 -1160.876427 41.650373 BFGS: 806 17:32:11 -1161.422795 42.091581 BFGS: 807 17:32:11 -1162.038494 42.331257 BFGS: 808 17:32:12 -1162.702011 42.812699 BFGS: 809 17:32:13 -1163.432189 42.488408 BFGS: 810 17:32:14 -1164.115527 41.982770 BFGS: 811 17:32:14 -1164.983278 42.602695 BFGS: 812 17:32:15 -1165.808263 42.108105 BFGS: 813 17:32:15 -1166.591522 41.334167 BFGS: 814 17:32:16 -1167.457324 41.614319 BFGS: 815 17:32:16 -1168.422216 41.665896 BFGS: 816 17:32:17 -1169.434830 41.655301 BFGS: 817 17:32:17 -1170.488135 41.584262 BFGS: 818 17:32:18 -1171.574266 41.495754 BFGS: 819 17:32:19 -1172.673133 41.384971 BFGS: 820 17:32:19 -1173.789450 41.280789 BFGS: 821 17:32:20 -1174.909668 41.258749 BFGS: 822 17:32:20 -1176.037185 41.202218 BFGS: 823 17:32:20 -1177.175143 41.127560 BFGS: 824 17:32:21 -1178.310014 41.023720 BFGS: 825 17:32:21 -1179.433332 40.901251 BFGS: 826 17:32:22 -1180.555989 40.745871 BFGS: 827 17:32:22 -1181.669775 40.583926 BFGS: 828 17:32:22 -1182.764880 40.393861 BFGS: 829 17:32:23 -1183.852108 40.191137 BFGS: 830 17:32:23 -1184.919060 39.968663 BFGS: 831 17:32:24 -1185.972947 39.733072 BFGS: 832 17:32:24 -1187.002304 39.477604 BFGS: 833 17:32:25 -1188.040939 39.229255 BFGS: 834 17:32:26 -1189.035459 38.963670 BFGS: 835 17:32:27 -1190.034125 38.685760 BFGS: 836 17:32:27 -1191.003873 38.410871 BFGS: 837 17:32:28 -1191.967379 38.122386 BFGS: 838 17:32:28 -1192.912162 37.831994 BFGS: 839 17:32:29 -1193.847909 37.533643 BFGS: 840 17:32:29 -1194.768865 37.231924 BFGS: 841 17:32:29 -1195.680840 36.922604 BFGS: 842 17:32:30 -1196.575265 36.606104 BFGS: 843 17:32:30 -1197.461399 36.289130 BFGS: 844 17:32:31 -1198.333872 35.965750 BFGS: 845 17:32:32 -1199.198259 35.643119 BFGS: 846 17:32:33 -1200.046720 35.309440 BFGS: 847 17:32:33 -1200.885292 34.976811 BFGS: 848 17:32:34 -1201.714107 34.642868 BFGS: 849 17:32:34 -1202.530764 34.299030 BFGS: 850 17:32:35 -1203.338307 33.959951 BFGS: 851 17:32:35 -1204.133619 33.604115 BFGS: 852 17:32:36 -1204.918266 33.264820 BFGS: 853 17:32:36 -1205.694067 32.910856 BFGS: 854 17:32:37 -1206.456180 32.562874 BFGS: 855 17:32:38 -1207.213030 32.206565 BFGS: 856 17:32:39 -1207.954780 31.851427 BFGS: 857 17:32:39 -1208.691055 31.492005 BFGS: 858 17:32:40 -1209.411684 31.135497 BFGS: 859 17:32:41 -1210.126995 30.780738 BFGS: 860 17:32:41 -1210.830923 30.420162 BFGS: 861 17:32:42 -1211.524425 30.058323 BFGS: 862 17:32:42 -1212.206980 29.691762 BFGS: 863 17:32:43 -1212.881906 29.335019 BFGS: 864 17:32:43 -1213.543576 28.962677 BFGS: 865 17:32:44 -1214.198508 28.607322 BFGS: 866 17:32:44 -1214.839939 28.232947 BFGS: 867 17:32:45 -1215.475978 27.875714 BFGS: 868 17:32:45 -1216.095551 27.500852 BFGS: 869 17:32:46 -1216.712825 27.158279 BFGS: 870 17:32:47 -1217.310661 26.771674 BFGS: 871 17:32:47 -1217.909587 26.436061 BFGS: 872 17:32:48 -1218.487428 26.048486 BFGS: 873 17:32:48 -1219.066767 25.711910 BFGS: 874 17:32:49 -1219.625258 25.330007 BFGS: 875 17:32:49 -1220.183941 24.988092 BFGS: 876 17:32:50 -1220.722697 24.609895 BFGS: 877 17:32:50 -1221.261894 24.266094 BFGS: 878 17:32:51 -1221.781517 23.889507 BFGS: 879 17:32:51 -1222.301064 23.554531 BFGS: 880 17:32:52 -1222.801904 23.178104 BFGS: 881 17:32:52 -1223.302171 22.843193 BFGS: 882 17:32:52 -1223.784663 22.469815 BFGS: 883 17:32:53 -1224.266237 22.136676 BFGS: 884 17:32:53 -1224.731215 21.763560 BFGS: 885 17:32:54 -1225.194900 21.435084 BFGS: 886 17:32:54 -1225.642441 21.074364 BFGS: 887 17:32:54 -1226.088361 20.741755 BFGS: 888 17:32:55 -1226.520940 20.380380 BFGS: 889 17:32:55 -1226.951443 20.050673 BFGS: 890 17:32:56 -1227.368703 19.692388 BFGS: 891 17:32:56 -1227.785236 19.371230 BFGS: 892 17:32:57 -1228.189676 19.012140 BFGS: 893 17:32:57 -1228.594223 18.695365 BFGS: 894 17:32:57 -1228.988113 18.337740 BFGS: 895 17:32:58 -1229.383358 18.025357 BFGS: 896 17:32:58 -1229.769862 17.665639 BFGS: 897 17:32:59 -1230.159283 17.361151 BFGS: 898 17:32:59 -1230.542231 17.010012 BFGS: 899 17:33:00 -1230.930617 16.703750 BFGS: 900 17:33:00 -1231.315944 16.350092 BFGS: 901 17:33:00 -1231.709036 16.052293 BFGS: 902 17:33:01 -1232.103024 15.707617 BFGS: 903 17:33:01 -1232.509655 15.407578 BFGS: 904 17:33:01 -1232.922423 15.064756 BFGS: 905 17:33:02 -1233.353526 14.766939 BFGS: 906 17:33:02 -1233.798205 14.414295 BFGS: 907 17:33:02 -1234.266599 14.128722 BFGS: 908 17:33:03 -1234.758879 13.796660 BFGS: 909 17:33:03 -1235.285602 13.497006 BFGS: 910 17:33:04 -1235.848558 13.164481 BFGS: 911 17:33:05 -1236.460958 12.866479 BFGS: 912 17:33:05 -1237.123775 12.532211 BFGS: 913 17:33:05 -1237.857238 12.235918 BFGS: 914 17:33:06 -1238.664602 11.898608 BFGS: 915 17:33:06 -1239.569959 11.599450 BFGS: 916 17:33:06 -1240.581362 11.260040 BFGS: 917 17:33:06 -1241.725064 10.950407 BFGS: 918 17:33:06 -1243.015972 10.608360 BFGS: 919 17:33:06 -1244.501942 10.300344 BFGS: 920 17:33:06 -1246.196868 9.937864 BFGS: 921 17:33:07 -1248.175583 9.625908 BFGS: 922 17:33:08 -1250.458920 9.279370 BFGS: 923 17:33:09 -1253.156815 8.976645 BFGS: 924 17:33:09 -1256.306431 8.656860 BFGS: 925 17:33:10 -1260.084325 8.307410 BFGS: 926 17:33:10 -1264.546170 7.925611 BFGS: 927 17:33:11 -1269.717967 7.516884 BFGS: 928 17:33:12 -1274.711639 7.147776 BFGS: 929 17:33:13 -1279.599293 6.819428 BFGS: 930 17:33:13 -1284.379527 6.522828 BFGS: 931 17:33:14 -1289.098320 6.258246 BFGS: 932 17:33:16 -1293.733115 6.020145 BFGS: 933 17:33:16 -1298.318965 6.332894 BFGS: 934 17:33:17 -1302.821832 6.948651 BFGS: 935 17:33:17 -1307.273499 7.514073 BFGS: 936 17:33:18 -1311.628183 8.053611 BFGS: 937 17:33:19 -1315.920199 8.539072 BFGS: 938 17:33:19 -1320.091511 8.997806 BFGS: 939 17:33:19 -1324.181842 9.402341 BFGS: 940 17:33:19 -1328.124028 9.781617 BFGS: 941 17:33:20 -1331.965224 10.101768 BFGS: 942 17:33:20 -1335.631370 10.388922 BFGS: 943 17:33:20 -1339.176459 10.617143 BFGS: 944 17:33:20 -1342.528733 10.818623 BFGS: 945 17:33:21 -1345.752962 10.939644 BFGS: 946 17:33:21 -1348.783031 11.043333 BFGS: 947 17:33:22 -1351.316533 11.046657 BFGS: 948 17:33:22 -1353.587200 11.038350 BFGS: 949 17:33:23 -1355.447987 10.969796 BFGS: 950 17:33:23 -1357.157701 10.892305 BFGS: 951 17:33:25 -1358.649956 10.785431 BFGS: 952 17:33:26 -1360.054535 10.672038 BFGS: 953 17:33:26 -1361.342344 10.537774 BFGS: 954 17:33:27 -1362.573173 10.396537 BFGS: 955 17:33:27 -1363.735265 10.246168 BFGS: 956 17:33:28 -1364.858075 10.090901 BFGS: 957 17:33:28 -1365.934719 9.923554 BFGS: 958 17:33:29 -1366.982720 9.753730 BFGS: 959 17:33:29 -1367.998167 9.579317 BFGS: 960 17:33:30 -1368.989253 9.398239 BFGS: 961 17:33:30 -1369.954075 9.215963 BFGS: 962 17:33:31 -1370.898503 9.030129 BFGS: 963 17:33:32 -1371.819521 8.838584 BFGS: 964 17:33:32 -1372.724147 8.642602 BFGS: 965 17:33:33 -1373.608272 8.439222 BFGS: 966 17:33:34 -1374.477012 8.229691 BFGS: 967 17:33:34 -1375.326680 8.022280 BFGS: 968 17:33:35 -1376.160213 7.804796 BFGS: 969 17:33:35 -1376.975267 7.586069 BFGS: 970 17:33:36 -1377.774375 7.361481 BFGS: 971 17:33:36 -1378.555345 7.138387 BFGS: 972 17:33:36 -1379.319630 6.905538 BFGS: 973 17:33:37 -1380.064665 6.673332 BFGS: 974 17:33:37 -1380.792400 6.434009 BFGS: 975 17:33:38 -1381.500161 6.193983 BFGS: 976 17:33:38 -1382.188993 5.948138 BFGS: 977 17:33:39 -1382.856791 5.700598 BFGS: 978 17:33:39 -1383.503888 5.448015 BFGS: 979 17:33:40 -1384.128499 5.193026 BFGS: 980 17:33:40 -1384.730577 4.937719 BFGS: 981 17:33:41 -1385.307701 4.675148 BFGS: 982 17:33:42 -1385.861081 4.408464 BFGS: 983 17:33:42 -1386.387479 4.138057 BFGS: 984 17:33:42 -1386.887201 3.863656 BFGS: 985 17:33:43 -1387.357878 3.585350 BFGS: 986 17:33:43 -1387.799077 3.302877 BFGS: 987 17:33:44 -1388.208891 3.020125 BFGS: 988 17:33:45 -1388.586615 2.771292 BFGS: 989 17:33:45 -1388.930289 2.539688 BFGS: 990 17:33:46 -1389.238897 2.292241 BFGS: 991 17:33:47 -1389.511049 2.029355 BFGS: 992 17:33:47 -1389.744692 1.751423 BFGS: 993 17:33:48 -1389.939352 1.455171 BFGS: 994 17:33:49 -1390.092336 1.140695 BFGS: 995 17:33:49 -1390.202733 0.805131 BFGS: 996 17:33:50 -1390.268101 0.446570 BFGS: 997 17:33:50 -1390.286847 0.109307 BFGS: 998 17:33:51 -1390.287170 0.093431 BFGS: 999 17:33:51 -1390.288028 0.064011 BFGS: 1000 17:33:52 -1390.288074 0.037275 BFGS: 1001 17:33:52 -1390.288089 0.021773 BFGS: 1002 17:33:53 -1390.288096 0.002374 BFGS: 1003 17:33:54 -1390.288096 0.000967 BFGS: 1004 17:33:55 -1390.288096 0.000412 BFGS: 1005 17:33:55 -1390.288096 0.000151 BFGS: 1006 17:33:55 -1390.288096 0.000042 BFGS: 1007 17:33:56 -1390.288096 0.000014 BFGS: 1008 17:33:56 -1390.288096 0.000005 BFGS: 1009 17:33:56 -1390.288096 0.000003 BFGS: 1010 17:33:57 -1390.288096 0.000002 BFGS: 1011 17:33:58 -1390.288096 0.000001 BFGS: 1012 17:33:58 -1390.288096 0.000001 BFGS: 1013 17:33:59 -1390.288096 0.000000 BFGS: 1014 17:33:59 -1390.288096 0.000000 BFGS: 1015 17:34:00 -1390.288096 0.000000 BFGS: 1016 17:34:01 -1390.288096 0.000000 BFGS: 1017 17:34:02 -1390.288096 0.000000 BFGS: 1018 17:34:02 -1390.288096 0.000000 BFGS: 1019 17:34:03 -1390.288096 0.000000 BFGS: 1020 17:34:03 -1390.288096 0.000000 BFGS: 1021 17:34:04 -1390.288096 0.000000 Minimization converged after 1021 steps. Maximum force component: 5.316490405982979e-09 eV/Angstrom Maximum stress component: 1.5305210372587555e-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 = [[6.93554884e-02 7.30181623e-30 2.50000000e-01] [9.30644512e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.69355488e-01 7.50000000e-01] [5.00000000e-01 4.30644512e-01 7.50000000e-01] [4.30644512e-01 5.00000000e-01 2.50000000e-01] [5.69355488e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 9.30644512e-01 7.50000000e-01] [4.88063754e-17 6.93554884e-02 7.50000000e-01] [9.51412650e-01 4.51412650e-01 2.03581696e-29] [4.85873496e-02 5.48587350e-01 0.00000000e+00] [4.85873496e-02 4.51412650e-01 5.00000000e-01] [9.51412650e-01 5.48587350e-01 5.00000000e-01] [5.48587350e-01 4.85873496e-02 5.00000000e-01] [4.51412650e-01 9.51412650e-01 5.00000000e-01] [4.51412650e-01 4.85873496e-02 5.05374252e-30] [5.48587350e-01 9.51412650e-01 0.00000000e+00] [3.59853841e-01 9.54859120e-01 3.91725266e-04] [6.40146159e-01 4.51408800e-02 3.91725266e-04] [5.45140880e-01 8.59853841e-01 5.00391725e-01] [4.54859120e-01 1.40146159e-01 5.00391725e-01] [6.40146159e-01 9.54859120e-01 4.99608275e-01] [3.59853841e-01 4.51408800e-02 4.99608275e-01] [4.54859120e-01 8.59853841e-01 9.99608275e-01] [5.45140880e-01 1.40146159e-01 9.99608275e-01] [1.40146159e-01 5.45140880e-01 4.99608275e-01] [8.59853841e-01 4.54859120e-01 4.99608275e-01] [9.54859120e-01 6.40146159e-01 9.99608275e-01] [4.51408800e-02 3.59853841e-01 9.99608275e-01] [8.59853841e-01 5.45140880e-01 3.91725266e-04] [1.40146159e-01 4.54859120e-01 3.91725266e-04] [4.51408800e-02 6.40146159e-01 5.00391725e-01] [9.54859120e-01 3.59853841e-01 5.00391725e-01] [2.31601038e-01 9.80777054e-02 9.98728839e-01] [7.68398962e-01 9.01922295e-01 9.98728839e-01] [4.01922295e-01 7.31601038e-01 4.98728839e-01] [5.98077705e-01 2.68398962e-01 4.98728839e-01] [7.68398962e-01 9.80777054e-02 5.01271161e-01] [2.31601038e-01 9.01922295e-01 5.01271161e-01] [5.98077705e-01 7.31601038e-01 1.27116128e-03] [4.01922295e-01 2.68398962e-01 1.27116128e-03] [2.68398962e-01 4.01922295e-01 5.01271161e-01] [7.31601038e-01 5.98077705e-01 5.01271161e-01] [9.80777054e-02 7.68398962e-01 1.27116128e-03] [9.01922295e-01 2.31601038e-01 1.27116128e-03] [7.31601038e-01 4.01922295e-01 9.98728839e-01] [2.68398962e-01 5.98077705e-01 9.98728839e-01] [9.01922295e-01 7.68398962e-01 4.98728839e-01] [9.80777054e-02 2.31601038e-01 4.98728839e-01]] cellpar = Cell([[9.365584380601323, 1.2788479277474585e-34, -8.613452551365554e-37], [4.19839284695321e-36, 9.365584380601286, 4.2505168965757945e-19], [5.952806023173247e-38, -6.999813486283396e-19, 2.0587485580043006]]) forces = [[ 5.31649041e-09 7.25953925e-44 -4.88953342e-46] [-5.31649041e-09 -7.25953925e-44 4.88953342e-46] [-3.69407169e-30 5.31649041e-09 2.42097909e-28] [-1.10822151e-29 -5.31649041e-09 -2.41285876e-28] [-5.31649041e-09 -7.25948403e-44 -1.62406625e-30] [ 5.31649041e-09 7.25953235e-44 2.03008281e-31] [ 3.69407169e-30 -5.31649041e-09 -2.42909942e-28] [ 9.23517922e-30 5.31649041e-09 2.40473843e-28] [ 9.90609860e-11 9.90609860e-11 -1.49929688e-29] [-9.90609860e-11 -9.90609860e-11 -4.49582618e-30] [-9.90609860e-11 9.90609860e-11 -8.49670383e-30] [ 9.90609860e-11 -9.90609860e-11 -4.49582618e-30] [-9.90609860e-11 -9.90609860e-11 2.14892338e-29] [ 9.90609860e-11 9.90609860e-11 -8.49670383e-30] [ 9.90609860e-11 -9.90609860e-11 -4.49582618e-30] [-9.90609860e-11 9.90609860e-11 1.24769368e-30] [-2.65442487e-09 -5.16528351e-09 1.73454239e-09] [ 2.65442487e-09 5.16528351e-09 1.73454239e-09] [ 5.16528351e-09 -2.65442487e-09 1.73454239e-09] [-5.16528351e-09 2.65442487e-09 1.73454239e-09] [ 2.65442487e-09 -5.16528351e-09 -1.73454239e-09] [-2.65442487e-09 5.16528351e-09 -1.73454239e-09] [-5.16528351e-09 -2.65442487e-09 -1.73454239e-09] [ 5.16528351e-09 2.65442487e-09 -1.73454239e-09] [ 2.65442487e-09 5.16528351e-09 -1.73454239e-09] [-2.65442487e-09 -5.16528351e-09 -1.73454239e-09] [-5.16528351e-09 2.65442487e-09 -1.73454239e-09] [ 5.16528351e-09 -2.65442487e-09 -1.73454239e-09] [-2.65442487e-09 5.16528351e-09 1.73454239e-09] [ 2.65442487e-09 -5.16528351e-09 1.73454239e-09] [ 5.16528351e-09 2.65442487e-09 1.73454239e-09] [-5.16528351e-09 -2.65442487e-09 1.73454239e-09] [ 4.01086692e-09 -4.37705727e-09 9.51993461e-10] [-4.01086692e-09 4.37705727e-09 9.51993461e-10] [ 4.37705727e-09 4.01086692e-09 9.51993461e-10] [-4.37705727e-09 -4.01086692e-09 9.51993461e-10] [-4.01086692e-09 -4.37705727e-09 -9.51993461e-10] [ 4.01086692e-09 4.37705727e-09 -9.51993461e-10] [-4.37705727e-09 4.01086692e-09 -9.51993461e-10] [ 4.37705727e-09 -4.01086692e-09 -9.51993461e-10] [-4.01086692e-09 4.37705727e-09 -9.51993461e-10] [ 4.01086692e-09 -4.37705727e-09 -9.51993461e-10] [-4.37705727e-09 -4.01086692e-09 -9.51993461e-10] [ 4.37705727e-09 4.01086692e-09 -9.51993461e-10] [ 4.01086692e-09 4.37705727e-09 9.51993461e-10] [-4.01086692e-09 -4.37705727e-09 9.51993461e-10] [ 4.37705727e-09 -4.01086692e-09 9.51993461e-10] [-4.37705727e-09 4.01086692e-09 9.51993461e-10]] stress = [-1.01928037e-10 -1.01928037e-10 -1.53052104e-10 -4.24641568e-28 -1.02282716e-32 -7.40898912e-51] energy per atom = -28.964335328956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0