element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 16:19:53 -219.160573 20.104653 BFGS: 1 16:19:53 -250.624725 18.891050 BFGS: 2 16:19:54 -272.659321 14.998160 BFGS: 3 16:19:54 -290.251038 11.957864 BFGS: 4 16:19:54 -303.944106 9.228367 BFGS: 5 16:19:54 -314.227082 6.743000 BFGS: 6 16:19:54 -321.591184 4.527226 BFGS: 7 16:19:54 -326.519780 2.591505 BFGS: 8 16:19:55 -328.904522 1.868530 BFGS: 9 16:19:55 -330.123593 2.560463 BFGS: 10 16:19:55 -330.897689 3.036972 BFGS: 11 16:19:55 -331.491293 3.366771 BFGS: 12 16:19:55 -332.007793 3.619270 BFGS: 13 16:19:55 -332.489992 3.823333 BFGS: 14 16:19:56 -332.957007 3.995509 BFGS: 15 16:19:56 -333.417952 4.145769 BFGS: 16 16:19:56 -333.877403 4.280425 BFGS: 17 16:19:56 -334.337737 4.403659 BFGS: 18 16:19:56 -334.800313 4.526321 BFGS: 19 16:19:56 -335.266460 4.635175 BFGS: 20 16:19:57 -335.735152 4.739330 BFGS: 21 16:19:57 -336.206521 4.839836 BFGS: 22 16:19:57 -336.680487 4.937568 BFGS: 23 16:19:57 -337.156738 5.033309 BFGS: 24 16:19:58 -337.634452 5.127968 BFGS: 25 16:19:58 -338.117631 5.228590 BFGS: 26 16:19:58 -338.607460 5.333276 BFGS: 27 16:19:58 -339.106250 5.420827 BFGS: 28 16:19:59 -339.610620 5.506339 BFGS: 29 16:19:59 -340.121290 5.589753 BFGS: 30 16:19:59 -340.638904 5.671047 BFGS: 31 16:19:59 -341.164032 5.750228 BFGS: 32 16:20:00 -341.697177 5.827329 BFGS: 33 16:20:00 -342.238779 5.902399 BFGS: 34 16:20:01 -342.789218 5.975500 BFGS: 35 16:20:01 -343.348821 6.046704 BFGS: 36 16:20:01 -343.917864 6.116091 BFGS: 37 16:20:02 -344.496581 6.183743 BFGS: 38 16:20:02 -345.085164 6.249745 BFGS: 39 16:20:02 -345.683772 6.314185 BFGS: 40 16:20:03 -346.292532 6.377147 BFGS: 41 16:20:03 -346.911544 6.438719 BFGS: 42 16:20:03 -347.540885 6.498981 BFGS: 43 16:20:03 -348.180612 6.558017 BFGS: 44 16:20:04 -348.830765 6.615903 BFGS: 45 16:20:04 -349.491369 6.672716 BFGS: 46 16:20:04 -350.162437 6.728528 BFGS: 47 16:20:04 -350.843973 6.783408 BFGS: 48 16:20:05 -351.535971 6.837423 BFGS: 49 16:20:05 -352.238420 6.890637 BFGS: 50 16:20:05 -352.951304 6.943108 BFGS: 51 16:20:05 -353.674602 6.994895 BFGS: 52 16:20:06 -354.408290 7.046052 BFGS: 53 16:20:06 -355.152344 7.096631 BFGS: 54 16:20:06 -355.906736 7.146681 BFGS: 55 16:20:06 -356.671439 7.196250 BFGS: 56 16:20:07 -357.446427 7.245380 BFGS: 57 16:20:07 -358.231673 7.294116 BFGS: 58 16:20:07 -359.027151 7.342496 BFGS: 59 16:20:07 -359.832838 7.390560 BFGS: 60 16:20:08 -360.648710 7.438344 BFGS: 61 16:20:08 -361.474749 7.485882 BFGS: 62 16:20:08 -362.310934 7.533209 BFGS: 63 16:20:09 -363.157250 7.580355 BFGS: 64 16:20:09 -364.013683 7.627352 BFGS: 65 16:20:09 -364.880222 7.674227 BFGS: 66 16:20:10 -365.756858 7.721010 BFGS: 67 16:20:10 -366.643586 7.767726 BFGS: 68 16:20:10 -367.540403 7.814402 BFGS: 69 16:20:11 -368.447309 7.861062 BFGS: 70 16:20:11 -369.364306 7.907731 BFGS: 71 16:20:11 -370.291840 7.965164 BFGS: 72 16:20:12 -371.232041 8.012344 BFGS: 73 16:20:12 -372.182426 8.059569 BFGS: 74 16:20:12 -373.143006 8.106865 BFGS: 75 16:20:13 -374.113796 8.154258 BFGS: 76 16:20:13 -375.094811 8.201770 BFGS: 77 16:20:13 -376.086075 8.249425 BFGS: 78 16:20:14 -377.087611 8.297245 BFGS: 79 16:20:14 -378.099450 8.345249 BFGS: 80 16:20:14 -379.121622 8.393459 BFGS: 81 16:20:14 -380.154165 8.441892 BFGS: 82 16:20:14 -381.197115 8.490569 BFGS: 83 16:20:14 -382.250585 8.546233 BFGS: 84 16:20:15 -383.315684 8.595399 BFGS: 85 16:20:15 -384.391320 8.644870 BFGS: 86 16:20:15 -385.478598 8.703282 BFGS: 87 16:20:15 -386.577331 8.753392 BFGS: 88 16:20:15 -387.686770 8.803873 BFGS: 89 16:20:15 -388.806980 8.854736 BFGS: 90 16:20:16 -389.938028 8.905994 BFGS: 91 16:20:16 -391.079983 8.957660 BFGS: 92 16:20:16 -392.236936 9.031873 BFGS: 93 16:20:16 -393.407270 9.095706 BFGS: 94 16:20:16 -394.588961 9.149002 BFGS: 95 16:20:17 -395.781912 9.202753 BFGS: 96 16:20:17 -396.986206 9.256975 BFGS: 97 16:20:17 -398.201929 9.311685 BFGS: 98 16:20:17 -399.429171 9.366898 BFGS: 99 16:20:18 -400.668024 9.422629 BFGS: 100 16:20:18 -401.918583 9.478894 BFGS: 101 16:20:18 -403.180948 9.535707 BFGS: 102 16:20:18 -404.455220 9.593085 BFGS: 103 16:20:19 -405.741504 9.651042 BFGS: 104 16:20:19 -407.039907 9.709593 BFGS: 105 16:20:19 -408.350541 9.768752 BFGS: 106 16:20:19 -409.674270 9.837342 BFGS: 107 16:20:19 -411.011166 9.897719 BFGS: 108 16:20:20 -412.360640 9.958761 BFGS: 109 16:20:20 -413.722818 10.020479 BFGS: 110 16:20:20 -415.097826 10.082888 BFGS: 111 16:20:21 -416.486851 10.154874 BFGS: 112 16:20:21 -417.889293 10.218974 BFGS: 113 16:20:22 -419.304979 10.283760 BFGS: 114 16:20:22 -420.734042 10.349253 BFGS: 115 16:20:22 -422.176621 10.415472 BFGS: 116 16:20:23 -423.632856 10.482438 BFGS: 117 16:20:23 -425.102892 10.550167 BFGS: 118 16:20:23 -426.586875 10.618678 BFGS: 119 16:20:24 -428.084955 10.687988 BFGS: 120 16:20:24 -429.597286 10.758114 BFGS: 121 16:20:25 -431.124024 10.829072 BFGS: 122 16:20:26 -432.665327 10.900877 BFGS: 123 16:20:26 -434.221358 10.973545 BFGS: 124 16:20:26 -435.792279 11.047092 BFGS: 125 16:20:27 -437.378260 11.121532 BFGS: 126 16:20:27 -438.979467 11.196880 BFGS: 127 16:20:28 -440.596075 11.273151 BFGS: 128 16:20:28 -442.230171 11.359453 BFGS: 129 16:20:28 -443.880186 11.437715 BFGS: 130 16:20:29 -445.546811 11.520542 BFGS: 131 16:20:29 -447.229619 11.600715 BFGS: 132 16:20:30 -448.928762 11.681914 BFGS: 133 16:20:30 -450.644428 11.764146 BFGS: 134 16:20:30 -452.376806 11.847420 BFGS: 135 16:20:31 -454.127162 11.942515 BFGS: 136 16:20:31 -455.895154 12.027909 BFGS: 137 16:20:31 -457.681520 12.125998 BFGS: 138 16:20:31 -459.487587 12.214279 BFGS: 139 16:20:32 -461.311724 12.312744 BFGS: 140 16:20:32 -463.154481 12.402800 BFGS: 141 16:20:33 -465.017485 12.512376 BFGS: 142 16:20:33 -466.900540 12.605358 BFGS: 143 16:20:33 -468.802209 12.699429 BFGS: 144 16:20:34 -470.722694 12.794608 BFGS: 145 16:20:34 -472.662198 12.890911 BFGS: 146 16:20:35 -474.623046 13.011839 BFGS: 147 16:20:35 -476.603394 13.109854 BFGS: 148 16:20:36 -478.603361 13.209103 BFGS: 149 16:20:36 -480.623153 13.309589 BFGS: 150 16:20:36 -482.662979 13.411312 BFGS: 151 16:20:37 -484.723042 13.514276 BFGS: 152 16:20:37 -486.804129 13.630289 BFGS: 153 16:20:38 -488.906190 13.735393 BFGS: 154 16:20:38 -491.029092 13.841786 BFGS: 155 16:20:39 -493.173035 13.949464 BFGS: 156 16:20:39 -495.338219 14.058425 BFGS: 157 16:20:39 -497.524841 14.168668 BFGS: 158 16:20:39 -499.733096 14.280190 BFGS: 159 16:20:39 -501.963173 14.392989 BFGS: 160 16:20:39 -504.215262 14.507063 BFGS: 161 16:20:40 -506.489547 14.622411 BFGS: 162 16:20:40 -508.786207 14.739029 BFGS: 163 16:20:40 -511.105418 14.856913 BFGS: 164 16:20:40 -513.447426 14.985471 BFGS: 165 16:20:40 -515.814424 15.115165 BFGS: 166 16:20:40 -518.205375 15.236666 BFGS: 167 16:20:41 -520.619567 15.359468 BFGS: 168 16:20:41 -523.057150 15.483557 BFGS: 169 16:20:41 -525.518266 15.608921 BFGS: 170 16:20:41 -528.003050 15.735545 BFGS: 171 16:20:41 -530.511630 15.863415 BFGS: 172 16:20:42 -533.044128 15.992517 BFGS: 173 16:20:42 -535.600659 16.122837 BFGS: 174 16:20:42 -538.181327 16.254360 BFGS: 175 16:20:43 -540.786232 16.387070 BFGS: 176 16:20:43 -543.415467 16.520953 BFGS: 177 16:20:43 -546.069114 16.655990 BFGS: 178 16:20:44 -548.747251 16.792165 BFGS: 179 16:20:44 -551.449948 16.929460 BFGS: 180 16:20:45 -554.177267 17.067856 BFGS: 181 16:20:45 -556.929264 17.207334 BFGS: 182 16:20:45 -559.705990 17.347874 BFGS: 183 16:20:46 -562.507490 17.489455 BFGS: 184 16:20:46 -565.333805 17.632056 BFGS: 185 16:20:47 -568.184970 17.775654 BFGS: 186 16:20:47 -571.061020 17.920226 BFGS: 187 16:20:47 -573.961984 18.065750 BFGS: 188 16:20:48 -576.888812 18.221943 BFGS: 189 16:20:48 -579.841862 18.384555 BFGS: 190 16:20:49 -582.821210 18.532724 BFGS: 191 16:20:49 -585.825634 18.681775 BFGS: 192 16:20:49 -588.855166 18.831676 BFGS: 193 16:20:50 -591.911183 18.992222 BFGS: 194 16:20:50 -594.992949 19.143814 BFGS: 195 16:20:51 -598.099968 19.296170 BFGS: 196 16:20:51 -601.232291 19.449255 BFGS: 197 16:20:51 -604.389975 19.603035 BFGS: 198 16:20:52 -607.573083 19.757473 BFGS: 199 16:20:52 -610.781689 19.912533 BFGS: 200 16:20:52 -614.015868 20.068175 BFGS: 201 16:20:53 -617.275706 20.224362 BFGS: 202 16:20:53 -620.561700 20.384957 BFGS: 203 16:20:53 -623.873650 20.542191 BFGS: 204 16:20:53 -627.211547 20.699827 BFGS: 205 16:20:53 -630.577222 20.873511 BFGS: 206 16:20:54 -633.969538 21.031920 BFGS: 207 16:20:54 -637.388151 21.190592 BFGS: 208 16:20:54 -640.833909 21.369418 BFGS: 209 16:20:55 -644.308227 21.528304 BFGS: 210 16:20:55 -647.809264 21.687373 BFGS: 211 16:20:56 -651.338362 21.859324 BFGS: 212 16:20:56 -654.897028 22.019157 BFGS: 213 16:20:56 -658.483332 22.188996 BFGS: 214 16:20:57 -662.098053 22.348859 BFGS: 215 16:20:57 -665.740980 22.526547 BFGS: 216 16:20:57 -669.414737 22.719197 BFGS: 217 16:20:57 -673.120240 22.879032 BFGS: 218 16:20:58 -676.853304 23.038472 BFGS: 219 16:20:58 -680.614016 23.197465 BFGS: 220 16:20:58 -684.402457 23.355959 BFGS: 221 16:20:59 -688.218696 23.513896 BFGS: 222 16:20:59 -692.062796 23.671218 BFGS: 223 16:20:59 -695.934805 23.827864 BFGS: 224 16:21:00 -699.835842 24.009662 BFGS: 225 16:21:00 -703.767348 24.164835 BFGS: 226 16:21:01 -707.726904 24.319149 BFGS: 227 16:21:01 -711.714514 24.472530 BFGS: 228 16:21:01 -715.731649 24.635202 BFGS: 229 16:21:01 -719.778062 24.786842 BFGS: 230 16:21:02 -723.852425 24.937275 BFGS: 231 16:21:02 -727.954918 25.087782 BFGS: 232 16:21:03 -732.085188 25.235548 BFGS: 233 16:21:03 -736.243271 25.381873 BFGS: 234 16:21:04 -740.430284 25.537032 BFGS: 235 16:21:04 -744.645746 25.680391 BFGS: 236 16:21:04 -748.888578 25.821969 BFGS: 237 16:21:05 -753.158634 25.961667 BFGS: 238 16:21:05 -757.455735 26.099373 BFGS: 239 16:21:05 -761.779667 26.234969 BFGS: 240 16:21:05 -766.131452 26.378785 BFGS: 241 16:21:05 -770.509738 26.509830 BFGS: 242 16:21:05 -774.913979 26.638348 BFGS: 243 16:21:05 -779.343824 26.764191 BFGS: 244 16:21:06 -783.798915 26.891308 BFGS: 245 16:21:06 -788.279126 27.011299 BFGS: 246 16:21:06 -792.783942 27.138609 BFGS: 247 16:21:06 -797.313358 27.252069 BFGS: 248 16:21:07 -801.866059 27.361988 BFGS: 249 16:21:07 -806.441414 27.480558 BFGS: 250 16:21:07 -811.039865 27.582743 BFGS: 251 16:21:08 -815.659421 27.680709 BFGS: 252 16:21:08 -820.299145 27.774192 BFGS: 253 16:21:08 -824.958044 27.862926 BFGS: 254 16:21:09 -829.635830 27.957266 BFGS: 255 16:21:09 -834.331402 28.035706 BFGS: 256 16:21:09 -839.042670 28.108524 BFGS: 257 16:21:10 -843.768361 28.175409 BFGS: 258 16:21:10 -848.507093 28.236036 BFGS: 259 16:21:10 -853.257370 28.290063 BFGS: 260 16:21:10 -858.017584 28.337134 BFGS: 261 16:21:10 -862.786013 28.376879 BFGS: 262 16:21:10 -867.560817 28.408916 BFGS: 263 16:21:11 -872.340036 28.432845 BFGS: 264 16:21:11 -877.121588 28.448257 BFGS: 265 16:21:11 -881.903265 28.454726 BFGS: 266 16:21:11 -886.684902 28.465634 BFGS: 267 16:21:11 -891.465178 28.453337 BFGS: 268 16:21:11 -896.238158 28.430749 BFGS: 269 16:21:12 -901.001144 28.397384 BFGS: 270 16:21:12 -905.751432 28.363595 BFGS: 271 16:21:12 -910.485927 28.307333 BFGS: 272 16:21:13 -915.201820 28.238749 BFGS: 273 16:21:13 -919.898410 28.182251 BFGS: 274 16:21:13 -924.572128 28.088106 BFGS: 275 16:21:14 -929.217397 27.980159 BFGS: 276 16:21:14 -933.830714 27.857956 BFGS: 277 16:21:15 -938.408619 27.731970 BFGS: 278 16:21:15 -942.950088 27.580012 BFGS: 279 16:21:16 -947.449125 27.412385 BFGS: 280 16:21:16 -951.902247 27.228632 BFGS: 281 16:21:16 -956.305996 27.028316 BFGS: 282 16:21:17 -960.656966 26.811018 BFGS: 283 16:21:17 -964.952831 26.585084 BFGS: 284 16:21:18 -969.189473 26.332898 BFGS: 285 16:21:18 -973.363800 26.062463 BFGS: 286 16:21:19 -977.473161 25.795778 BFGS: 287 16:21:19 -981.521376 25.513956 BFGS: 288 16:21:20 -985.498775 25.188084 BFGS: 289 16:21:20 -989.402838 24.842699 BFGS: 290 16:21:20 -993.230984 24.477804 BFGS: 291 16:21:21 -996.981022 24.093203 BFGS: 292 16:21:21 -1000.650948 23.688715 BFGS: 293 16:21:21 -1004.238935 23.264177 BFGS: 294 16:21:22 -1007.743320 22.819441 BFGS: 295 16:21:22 -1011.165205 22.372214 BFGS: 296 16:21:23 -1014.500586 21.887146 BFGS: 297 16:21:23 -1017.748462 21.381179 BFGS: 298 16:21:23 -1020.907441 20.854581 BFGS: 299 16:21:24 -1023.976484 20.307142 BFGS: 300 16:21:24 -1026.954804 19.752124 BFGS: 301 16:21:25 -1029.843237 19.171395 BFGS: 302 16:21:25 -1032.639369 18.561117 BFGS: 303 16:21:26 -1035.341796 17.940332 BFGS: 304 16:21:26 -1037.950155 17.286652 BFGS: 305 16:21:26 -1040.461777 16.610979 BFGS: 306 16:21:27 -1042.875165 15.913029 BFGS: 307 16:21:27 -1045.188639 15.192444 BFGS: 308 16:21:28 -1047.400288 14.448830 BFGS: 309 16:21:28 -1049.507949 13.681731 BFGS: 310 16:21:28 -1051.510533 12.902217 BFGS: 311 16:21:29 -1053.404053 12.086152 BFGS: 312 16:21:30 -1055.185009 11.245671 BFGS: 313 16:21:30 -1056.850279 10.378679 BFGS: 314 16:21:31 -1058.395674 9.485556 BFGS: 315 16:21:31 -1059.818823 8.599318 BFGS: 316 16:21:31 -1061.116318 7.650662 BFGS: 317 16:21:32 -1062.279757 6.671975 BFGS: 318 16:21:32 -1063.303003 5.663570 BFGS: 319 16:21:32 -1064.179737 4.622800 BFGS: 320 16:21:33 -1064.902429 3.550349 BFGS: 321 16:21:33 -1065.466085 2.472481 BFGS: 322 16:21:33 -1065.857346 1.331476 BFGS: 323 16:21:34 -1066.067550 0.790551 BFGS: 324 16:21:34 -1066.107981 0.513027 BFGS: 325 16:21:34 -1066.120418 0.425458 BFGS: 326 16:21:34 -1066.146326 0.259517 BFGS: 327 16:21:34 -1066.150427 0.179334 BFGS: 328 16:21:35 -1066.150715 0.011088 BFGS: 329 16:21:35 -1066.150716 0.000004 BFGS: 330 16:21:35 -1066.150716 0.000000 BFGS: 331 16:21:35 -1066.150716 0.000000 Minimization converged after 331 steps. Maximum force component: 7.857157929199815e-11 eV/Angstrom Maximum stress component: 1.3761446014865729e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.47838360e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.47838360e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [4.08326116e-01 0.00000000e+00 2.50000000e-01] [9.16738839e-02 0.00000000e+00 7.50000000e-01] [5.91673884e-01 5.00000000e-01 2.50000000e-01] [9.08326116e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 4.08326116e-01 3.18363053e-37] [7.50000000e-01 9.16738839e-02 0.00000000e+00] [2.50000000e-01 5.91673884e-01 5.00000000e-01] [7.50000000e-01 9.08326116e-01 5.00000000e-01] [2.88166423e-33 2.50000000e-01 4.08326116e-01] [0.00000000e+00 7.50000000e-01 9.16738839e-02] [5.00000000e-01 2.50000000e-01 5.91673884e-01] [5.00000000e-01 7.50000000e-01 9.08326116e-01] [5.91673884e-01 9.69680559e-34 7.50000000e-01] [9.08326116e-01 9.56120222e-34 2.50000000e-01] [4.08326116e-01 5.00000000e-01 7.50000000e-01] [9.16738839e-02 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.91673884e-01 0.00000000e+00] [2.50000000e-01 9.08326116e-01 0.00000000e+00] [7.50000000e-01 4.08326116e-01 5.00000000e-01] [2.50000000e-01 9.16738839e-02 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.91673884e-01] [7.57350155e-34 2.50000000e-01 9.08326116e-01] [5.00000000e-01 7.50000000e-01 4.08326116e-01] [5.00000000e-01 2.50000000e-01 9.16738839e-02] [1.55811352e-01 1.55811352e-01 1.55811352e-01] [3.44188648e-01 8.44188648e-01 6.55811352e-01] [8.44188648e-01 6.55811352e-01 3.44188648e-01] [6.55811352e-01 3.44188648e-01 8.44188648e-01] [6.55811352e-01 6.55811352e-01 6.55811352e-01] [8.44188648e-01 3.44188648e-01 1.55811352e-01] [3.44188648e-01 1.55811352e-01 8.44188648e-01] [1.55811352e-01 8.44188648e-01 3.44188648e-01] [8.44188648e-01 8.44188648e-01 8.44188648e-01] [6.55811352e-01 1.55811352e-01 3.44188648e-01] [1.55811352e-01 3.44188648e-01 6.55811352e-01] [3.44188648e-01 6.55811352e-01 1.55811352e-01] [3.44188648e-01 3.44188648e-01 3.44188648e-01] [1.55811352e-01 6.55811352e-01 8.44188648e-01] [6.55811352e-01 8.44188648e-01 1.55811352e-01] [8.44188648e-01 1.55811352e-01 6.55811352e-01]] cellpar = Cell([[5.76294555462566, 2.1555744667773103e-36, 0.0], [9.49493092495826e-36, 5.76294555462566, 0.0], [0.0, 0.0, 5.76294555462566]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.85715793e-11 2.93889450e-47 1.51538748e-30] [-7.85715793e-11 3.03077496e-30 -1.01815096e-30] [-7.85715793e-11 3.03077496e-30 0.00000000e+00] [ 7.85715793e-11 2.13101365e-30 -4.54616245e-30] [ 9.85001864e-30 7.85715793e-11 3.78846871e-31] [-1.51538748e-30 -7.85715793e-11 3.32082960e-30] [-6.06154993e-30 -7.85715793e-11 3.03077496e-30] [-2.74663981e-30 7.85715793e-11 3.03077496e-30] [ 1.19374741e-65 7.24544640e-30 7.85715793e-11] [ 3.03077496e-30 1.13363228e-66 -7.85715793e-11] [ 2.84135153e-30 1.06278027e-66 -7.85715793e-11] [ 3.03077496e-30 -2.65192809e-30 7.85715793e-11] [-7.85715793e-11 -1.51538748e-30 -2.65192809e-30] [ 7.85715793e-11 2.93889450e-47 5.30385619e-30] [ 7.85715793e-11 -9.47117176e-31 2.84135153e-30] [-7.85715793e-11 -2.93889450e-47 -1.51538748e-30] [-1.02288655e-29 -7.85715793e-11 2.84135153e-30] [ 1.51538748e-30 7.85715793e-11 2.65192809e-30] [ 3.03077496e-30 7.85715793e-11 3.03077496e-30] [ 4.54616245e-30 -7.85715793e-11 0.00000000e+00] [-3.03077496e-30 -9.85001864e-30 -7.85715793e-11] [ 1.24836330e-66 7.57693741e-31 7.85715793e-11] [-1.13654061e-30 3.03077496e-30 7.85715793e-11] [-1.89423435e-31 4.92500932e-30 -7.85715793e-11] [-6.48864973e-11 -6.48864973e-11 -6.48864973e-11] [ 6.48864973e-11 6.48864973e-11 -6.48864973e-11] [ 6.48864973e-11 -6.48864973e-11 6.48864973e-11] [-6.48864973e-11 6.48864973e-11 6.48864973e-11] [-6.48864973e-11 -6.48864973e-11 -6.48864973e-11] [ 6.48864973e-11 6.48864973e-11 -6.48864973e-11] [ 6.48864973e-11 -6.48864973e-11 6.48864973e-11] [-6.48864973e-11 6.48864973e-11 6.48864973e-11] [ 6.48864973e-11 6.48864973e-11 6.48864973e-11] [-6.48864973e-11 -6.48864973e-11 6.48864973e-11] [-6.48864973e-11 6.48864973e-11 -6.48864973e-11] [ 6.48864973e-11 -6.48864973e-11 -6.48864973e-11] [ 6.48864973e-11 6.48864973e-11 6.48864973e-11] [-6.48864973e-11 -6.48864973e-11 6.48864973e-11] [-6.48864973e-11 6.48864973e-11 -6.48864973e-11] [ 6.48864973e-11 -6.48864973e-11 -6.48864973e-11]] stress = [1.3761446e-11 1.3761446e-11 1.3761446e-11 0.0000000e+00 0.0000000e+00 3.0141095e-63] energy per atom = -22.211473254990597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0