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 14:56:00 -219.160573 20.1047 BFGS: 1 14:56:00 -250.624725 18.8910 BFGS: 2 14:56:00 -272.659321 14.9982 BFGS: 3 14:56:00 -290.251038 11.9579 BFGS: 4 14:56:00 -303.944106 9.2284 BFGS: 5 14:56:01 -314.227082 6.7430 BFGS: 6 14:56:01 -321.591184 4.5272 BFGS: 7 14:56:01 -326.519780 2.5915 BFGS: 8 14:56:01 -328.904522 1.8685 BFGS: 9 14:56:01 -330.123593 2.5605 BFGS: 10 14:56:01 -330.897689 3.0370 BFGS: 11 14:56:01 -331.491293 3.3668 BFGS: 12 14:56:01 -332.007793 3.6193 BFGS: 13 14:56:01 -332.489992 3.8233 BFGS: 14 14:56:01 -332.957007 3.9955 BFGS: 15 14:56:01 -333.417952 4.1458 BFGS: 16 14:56:01 -333.877403 4.2804 BFGS: 17 14:56:01 -334.337737 4.4037 BFGS: 18 14:56:01 -334.800313 4.5263 BFGS: 19 14:56:01 -335.266460 4.6352 BFGS: 20 14:56:01 -335.735152 4.7393 BFGS: 21 14:56:01 -336.206521 4.8398 BFGS: 22 14:56:01 -336.680487 4.9376 BFGS: 23 14:56:01 -337.156738 5.0333 BFGS: 24 14:56:01 -337.634452 5.1280 BFGS: 25 14:56:01 -338.117631 5.2286 BFGS: 26 14:56:01 -338.607460 5.3333 BFGS: 27 14:56:01 -339.106250 5.4208 BFGS: 28 14:56:01 -339.610620 5.5063 BFGS: 29 14:56:02 -340.121290 5.5898 BFGS: 30 14:56:02 -340.638904 5.6710 BFGS: 31 14:56:02 -341.164032 5.7502 BFGS: 32 14:56:02 -341.697177 5.8273 BFGS: 33 14:56:02 -342.238779 5.9024 BFGS: 34 14:56:02 -342.789218 5.9755 BFGS: 35 14:56:02 -343.348821 6.0467 BFGS: 36 14:56:02 -343.917864 6.1161 BFGS: 37 14:56:02 -344.496581 6.1837 BFGS: 38 14:56:02 -345.085164 6.2497 BFGS: 39 14:56:02 -345.683772 6.3142 BFGS: 40 14:56:02 -346.292532 6.3771 BFGS: 41 14:56:02 -346.911544 6.4387 BFGS: 42 14:56:02 -347.540885 6.4990 BFGS: 43 14:56:02 -348.180612 6.5580 BFGS: 44 14:56:02 -348.830765 6.6159 BFGS: 45 14:56:02 -349.491369 6.6727 BFGS: 46 14:56:02 -350.162437 6.7285 BFGS: 47 14:56:03 -350.843973 6.7834 BFGS: 48 14:56:03 -351.535971 6.8374 BFGS: 49 14:56:03 -352.238420 6.8906 BFGS: 50 14:56:03 -352.951304 6.9431 BFGS: 51 14:56:03 -353.674602 6.9949 BFGS: 52 14:56:03 -354.408290 7.0461 BFGS: 53 14:56:03 -355.152344 7.0966 BFGS: 54 14:56:03 -355.906736 7.1467 BFGS: 55 14:56:03 -356.671439 7.1962 BFGS: 56 14:56:03 -357.446427 7.2454 BFGS: 57 14:56:03 -358.231673 7.2941 BFGS: 58 14:56:03 -359.027151 7.3425 BFGS: 59 14:56:04 -359.832838 7.3906 BFGS: 60 14:56:04 -360.648710 7.4383 BFGS: 61 14:56:04 -361.474749 7.4859 BFGS: 62 14:56:04 -362.310934 7.5332 BFGS: 63 14:56:04 -363.157250 7.5804 BFGS: 64 14:56:04 -364.013683 7.6274 BFGS: 65 14:56:04 -364.880222 7.6742 BFGS: 66 14:56:04 -365.756858 7.7210 BFGS: 67 14:56:04 -366.643586 7.7677 BFGS: 68 14:56:05 -367.540403 7.8144 BFGS: 69 14:56:05 -368.447309 7.8611 BFGS: 70 14:56:05 -369.364306 7.9077 BFGS: 71 14:56:05 -370.291840 7.9652 BFGS: 72 14:56:05 -371.232041 8.0123 BFGS: 73 14:56:06 -372.182426 8.0596 BFGS: 74 14:56:06 -373.143006 8.1069 BFGS: 75 14:56:06 -374.113796 8.1543 BFGS: 76 14:56:06 -375.094811 8.2018 BFGS: 77 14:56:06 -376.086075 8.2494 BFGS: 78 14:56:06 -377.087611 8.2972 BFGS: 79 14:56:07 -378.099450 8.3452 BFGS: 80 14:56:07 -379.121622 8.3935 BFGS: 81 14:56:07 -380.154165 8.4419 BFGS: 82 14:56:07 -381.197115 8.4906 BFGS: 83 14:56:07 -382.250585 8.5462 BFGS: 84 14:56:07 -383.315684 8.5954 BFGS: 85 14:56:07 -384.391320 8.6449 BFGS: 86 14:56:07 -385.478598 8.7033 BFGS: 87 14:56:08 -386.577331 8.7534 BFGS: 88 14:56:08 -387.686770 8.8039 BFGS: 89 14:56:08 -388.806980 8.8547 BFGS: 90 14:56:08 -389.938028 8.9060 BFGS: 91 14:56:08 -391.079983 8.9577 BFGS: 92 14:56:08 -392.236936 9.0319 BFGS: 93 14:56:08 -393.407270 9.0957 BFGS: 94 14:56:08 -394.588961 9.1490 BFGS: 95 14:56:09 -395.781912 9.2028 BFGS: 96 14:56:09 -396.986206 9.2570 BFGS: 97 14:56:09 -398.201929 9.3117 BFGS: 98 14:56:09 -399.429171 9.3669 BFGS: 99 14:56:09 -400.668024 9.4226 BFGS: 100 14:56:09 -401.918583 9.4789 BFGS: 101 14:56:09 -403.180948 9.5357 BFGS: 102 14:56:09 -404.455220 9.5931 BFGS: 103 14:56:10 -405.741504 9.6510 BFGS: 104 14:56:10 -407.039907 9.7096 BFGS: 105 14:56:10 -408.350541 9.7688 BFGS: 106 14:56:10 -409.674270 9.8373 BFGS: 107 14:56:10 -411.011166 9.8977 BFGS: 108 14:56:10 -412.360640 9.9588 BFGS: 109 14:56:10 -413.722818 10.0205 BFGS: 110 14:56:10 -415.097826 10.0829 BFGS: 111 14:56:11 -416.486851 10.1549 BFGS: 112 14:56:11 -417.889293 10.2190 BFGS: 113 14:56:11 -419.304979 10.2838 BFGS: 114 14:56:11 -420.734042 10.3493 BFGS: 115 14:56:11 -422.176621 10.4155 BFGS: 116 14:56:11 -423.632856 10.4824 BFGS: 117 14:56:11 -425.102892 10.5502 BFGS: 118 14:56:12 -426.586875 10.6187 BFGS: 119 14:56:12 -428.084955 10.6880 BFGS: 120 14:56:12 -429.597286 10.7581 BFGS: 121 14:56:12 -431.124024 10.8291 BFGS: 122 14:56:12 -432.665327 10.9009 BFGS: 123 14:56:12 -434.221358 10.9735 BFGS: 124 14:56:12 -435.792279 11.0471 BFGS: 125 14:56:12 -437.378260 11.1215 BFGS: 126 14:56:13 -438.979467 11.1969 BFGS: 127 14:56:13 -440.596075 11.2732 BFGS: 128 14:56:13 -442.230171 11.3595 BFGS: 129 14:56:13 -443.880186 11.4377 BFGS: 130 14:56:13 -445.546811 11.5205 BFGS: 131 14:56:13 -447.229619 11.6007 BFGS: 132 14:56:13 -448.928762 11.6819 BFGS: 133 14:56:13 -450.644428 11.7641 BFGS: 134 14:56:14 -452.376806 11.8474 BFGS: 135 14:56:14 -454.127162 11.9425 BFGS: 136 14:56:14 -455.895154 12.0279 BFGS: 137 14:56:14 -457.681520 12.1260 BFGS: 138 14:56:14 -459.487587 12.2143 BFGS: 139 14:56:14 -461.311724 12.3127 BFGS: 140 14:56:14 -463.154481 12.4028 BFGS: 141 14:56:14 -465.017485 12.5124 BFGS: 142 14:56:15 -466.900540 12.6054 BFGS: 143 14:56:15 -468.802209 12.6994 BFGS: 144 14:56:15 -470.722694 12.7946 BFGS: 145 14:56:15 -472.662198 12.8909 BFGS: 146 14:56:15 -474.623046 13.0118 BFGS: 147 14:56:15 -476.603394 13.1099 BFGS: 148 14:56:15 -478.603361 13.2091 BFGS: 149 14:56:16 -480.623153 13.3096 BFGS: 150 14:56:16 -482.662979 13.4113 BFGS: 151 14:56:16 -484.723042 13.5143 BFGS: 152 14:56:16 -486.804129 13.6303 BFGS: 153 14:56:16 -488.906190 13.7354 BFGS: 154 14:56:16 -491.029092 13.8418 BFGS: 155 14:56:16 -493.173035 13.9495 BFGS: 156 14:56:17 -495.338219 14.0584 BFGS: 157 14:56:17 -497.524841 14.1687 BFGS: 158 14:56:17 -499.733096 14.2802 BFGS: 159 14:56:17 -501.963173 14.3930 BFGS: 160 14:56:17 -504.215262 14.5071 BFGS: 161 14:56:17 -506.489547 14.6224 BFGS: 162 14:56:18 -508.786207 14.7390 BFGS: 163 14:56:18 -511.105418 14.8569 BFGS: 164 14:56:18 -513.447426 14.9855 BFGS: 165 14:56:18 -515.814424 15.1152 BFGS: 166 14:56:18 -518.205375 15.2367 BFGS: 167 14:56:18 -520.619567 15.3595 BFGS: 168 14:56:18 -523.057150 15.4836 BFGS: 169 14:56:19 -525.518266 15.6089 BFGS: 170 14:56:19 -528.003050 15.7355 BFGS: 171 14:56:19 -530.511630 15.8634 BFGS: 172 14:56:19 -533.044128 15.9925 BFGS: 173 14:56:19 -535.600659 16.1228 BFGS: 174 14:56:19 -538.181327 16.2544 BFGS: 175 14:56:19 -540.786232 16.3871 BFGS: 176 14:56:20 -543.415467 16.5210 BFGS: 177 14:56:20 -546.069114 16.6560 BFGS: 178 14:56:20 -548.747251 16.7922 BFGS: 179 14:56:20 -551.449948 16.9295 BFGS: 180 14:56:20 -554.177267 17.0679 BFGS: 181 14:56:20 -556.929264 17.2073 BFGS: 182 14:56:20 -559.705990 17.3479 BFGS: 183 14:56:21 -562.507490 17.4895 BFGS: 184 14:56:21 -565.333805 17.6321 BFGS: 185 14:56:21 -568.184970 17.7757 BFGS: 186 14:56:21 -571.061020 17.9202 BFGS: 187 14:56:21 -573.961984 18.0658 BFGS: 188 14:56:21 -576.888812 18.2219 BFGS: 189 14:56:21 -579.841862 18.3846 BFGS: 190 14:56:22 -582.821210 18.5327 BFGS: 191 14:56:22 -585.825634 18.6818 BFGS: 192 14:56:22 -588.855166 18.8317 BFGS: 193 14:56:22 -591.911183 18.9922 BFGS: 194 14:56:22 -594.992949 19.1438 BFGS: 195 14:56:22 -598.099968 19.2962 BFGS: 196 14:56:23 -601.232291 19.4493 BFGS: 197 14:56:23 -604.389975 19.6030 BFGS: 198 14:56:23 -607.573083 19.7575 BFGS: 199 14:56:23 -610.781689 19.9125 BFGS: 200 14:56:23 -614.015868 20.0682 BFGS: 201 14:56:23 -617.275706 20.2244 BFGS: 202 14:56:23 -620.561700 20.3850 BFGS: 203 14:56:24 -623.873650 20.5422 BFGS: 204 14:56:24 -627.211547 20.6998 BFGS: 205 14:56:24 -630.577222 20.8735 BFGS: 206 14:56:24 -633.969538 21.0319 BFGS: 207 14:56:24 -637.388151 21.1906 BFGS: 208 14:56:24 -640.833909 21.3694 BFGS: 209 14:56:25 -644.308227 21.5283 BFGS: 210 14:56:25 -647.809264 21.6874 BFGS: 211 14:56:25 -651.338362 21.8593 BFGS: 212 14:56:25 -654.897028 22.0192 BFGS: 213 14:56:25 -658.483332 22.1890 BFGS: 214 14:56:25 -662.098053 22.3489 BFGS: 215 14:56:25 -665.740980 22.5265 BFGS: 216 14:56:26 -669.414737 22.7192 BFGS: 217 14:56:26 -673.120240 22.8790 BFGS: 218 14:56:26 -676.853304 23.0385 BFGS: 219 14:56:26 -680.614016 23.1975 BFGS: 220 14:56:26 -684.402457 23.3560 BFGS: 221 14:56:26 -688.218696 23.5139 BFGS: 222 14:56:27 -692.062796 23.6712 BFGS: 223 14:56:27 -695.934805 23.8279 BFGS: 224 14:56:27 -699.835842 24.0097 BFGS: 225 14:56:27 -703.767348 24.1648 BFGS: 226 14:56:28 -707.726904 24.3191 BFGS: 227 14:56:28 -711.714514 24.4725 BFGS: 228 14:56:28 -715.731649 24.6352 BFGS: 229 14:56:28 -719.778062 24.7868 BFGS: 230 14:56:29 -723.852425 24.9373 BFGS: 231 14:56:29 -727.954918 25.0878 BFGS: 232 14:56:29 -732.085188 25.2355 BFGS: 233 14:56:30 -736.243271 25.3819 BFGS: 234 14:56:30 -740.430284 25.5370 BFGS: 235 14:56:30 -744.645746 25.6804 BFGS: 236 14:56:30 -748.888578 25.8220 BFGS: 237 14:56:31 -753.158634 25.9617 BFGS: 238 14:56:31 -757.455735 26.0994 BFGS: 239 14:56:31 -761.779667 26.2350 BFGS: 240 14:56:31 -766.131452 26.3788 BFGS: 241 14:56:31 -770.509738 26.5098 BFGS: 242 14:56:31 -774.913979 26.6383 BFGS: 243 14:56:31 -779.343824 26.7642 BFGS: 244 14:56:31 -783.798915 26.8913 BFGS: 245 14:56:31 -788.279126 27.0113 BFGS: 246 14:56:31 -792.783942 27.1386 BFGS: 247 14:56:31 -797.313358 27.2521 BFGS: 248 14:56:31 -801.866059 27.3620 BFGS: 249 14:56:31 -806.441414 27.4806 BFGS: 250 14:56:31 -811.039865 27.5827 BFGS: 251 14:56:32 -815.659421 27.6807 BFGS: 252 14:56:32 -820.299145 27.7742 BFGS: 253 14:56:32 -824.958044 27.8629 BFGS: 254 14:56:32 -829.635830 27.9573 BFGS: 255 14:56:32 -834.331402 28.0357 BFGS: 256 14:56:32 -839.042670 28.1085 BFGS: 257 14:56:33 -843.768361 28.1754 BFGS: 258 14:56:33 -848.507093 28.2360 BFGS: 259 14:56:33 -853.257370 28.2901 BFGS: 260 14:56:33 -858.017584 28.3371 BFGS: 261 14:56:33 -862.786013 28.3769 BFGS: 262 14:56:33 -867.560817 28.4089 BFGS: 263 14:56:34 -872.340036 28.4328 BFGS: 264 14:56:34 -877.121588 28.4483 BFGS: 265 14:56:34 -881.903265 28.4547 BFGS: 266 14:56:34 -886.684902 28.4656 BFGS: 267 14:56:34 -891.465178 28.4533 BFGS: 268 14:56:34 -896.238158 28.4307 BFGS: 269 14:56:35 -901.001144 28.3974 BFGS: 270 14:56:35 -905.751432 28.3636 BFGS: 271 14:56:35 -910.485927 28.3073 BFGS: 272 14:56:36 -915.201820 28.2387 BFGS: 273 14:56:36 -919.898410 28.1823 BFGS: 274 14:56:36 -924.572128 28.0881 BFGS: 275 14:56:36 -929.217397 27.9802 BFGS: 276 14:56:37 -933.830714 27.8580 BFGS: 277 14:56:37 -938.408619 27.7320 BFGS: 278 14:56:37 -942.950088 27.5800 BFGS: 279 14:56:38 -947.449125 27.4124 BFGS: 280 14:56:38 -951.902247 27.2286 BFGS: 281 14:56:38 -956.305996 27.0283 BFGS: 282 14:56:39 -960.656966 26.8110 BFGS: 283 14:56:39 -964.952831 26.5851 BFGS: 284 14:56:39 -969.189473 26.3329 BFGS: 285 14:56:39 -973.363800 26.0625 BFGS: 286 14:56:40 -977.473161 25.7958 BFGS: 287 14:56:40 -981.521376 25.5140 BFGS: 288 14:56:40 -985.498775 25.1881 BFGS: 289 14:56:41 -989.402838 24.8427 BFGS: 290 14:56:41 -993.230984 24.4778 BFGS: 291 14:56:41 -996.981022 24.0932 BFGS: 292 14:56:42 -1000.650948 23.6887 BFGS: 293 14:56:42 -1004.238935 23.2642 BFGS: 294 14:56:42 -1007.743320 22.8194 BFGS: 295 14:56:42 -1011.165205 22.3722 BFGS: 296 14:56:43 -1014.500586 21.8871 BFGS: 297 14:56:43 -1017.748462 21.3812 BFGS: 298 14:56:43 -1020.907441 20.8546 BFGS: 299 14:56:44 -1023.976484 20.3071 BFGS: 300 14:56:44 -1026.954804 19.7521 BFGS: 301 14:56:44 -1029.843237 19.1714 BFGS: 302 14:56:44 -1032.639369 18.5611 BFGS: 303 14:56:45 -1035.341796 17.9403 BFGS: 304 14:56:45 -1037.950155 17.2867 BFGS: 305 14:56:45 -1040.461777 16.6110 BFGS: 306 14:56:45 -1042.875165 15.9130 BFGS: 307 14:56:46 -1045.188639 15.1924 BFGS: 308 14:56:46 -1047.400288 14.4488 BFGS: 309 14:56:46 -1049.507949 13.6817 BFGS: 310 14:56:47 -1051.510533 12.9022 BFGS: 311 14:56:47 -1053.404053 12.0862 BFGS: 312 14:56:47 -1055.185009 11.2457 BFGS: 313 14:56:47 -1056.850279 10.3787 BFGS: 314 14:56:48 -1058.395674 9.4856 BFGS: 315 14:56:48 -1059.818823 8.5993 BFGS: 316 14:56:48 -1061.116318 7.6507 BFGS: 317 14:56:49 -1062.279757 6.6720 BFGS: 318 14:56:49 -1063.303003 5.6636 BFGS: 319 14:56:49 -1064.179737 4.6228 BFGS: 320 14:56:49 -1064.902429 3.5503 BFGS: 321 14:56:50 -1065.466085 2.4725 BFGS: 322 14:56:50 -1065.857346 1.3315 BFGS: 323 14:56:50 -1066.067550 0.7906 BFGS: 324 14:56:50 -1066.107981 0.5130 BFGS: 325 14:56:51 -1066.120418 0.4255 BFGS: 326 14:56:51 -1066.146326 0.2595 BFGS: 327 14:56:52 -1066.150427 0.1793 BFGS: 328 14:56:52 -1066.150715 0.0111 BFGS: 329 14:56:53 -1066.150716 0.0000 BFGS: 330 14:56:53 -1066.150716 0.0000 BFGS: 331 14:56:53 -1066.150716 0.0000 Minimization converged after 331 steps. Maximum force component: 7.84892679731407e-11 eV/Angstrom Maximum stress component: 1.3781016740491758e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 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 1.44440035e-33 2.50000000e-01] [9.16738839e-02 1.43786924e-33 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 0.00000000e+00] [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] [1.18519777e-33 2.50000000e-01 4.08326116e-01] [2.58091847e-33 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 0.00000000e+00 7.50000000e-01] [9.08326116e-01 0.00000000e+00 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 2.37143740e-34] [2.50000000e-01 9.08326116e-01 2.59931190e-36] [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] [0.00000000e+00 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([[5.762945554625661, 5.406080851688069e-36, 0.0], [-5.790611560752621e-36, 5.762945554625661, 0.0], [0.0, 0.0, 5.762945554625661]]) 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] [ 7.84892680e-11 4.64087416e-30 1.21230999e-29] [-7.84892680e-11 -1.13654061e-30 -2.04577310e-29] [-7.84892680e-11 -8.71347802e-30 -2.57615872e-29] [ 7.84892680e-11 -6.81924367e-30 4.45145073e-30] [ 4.54616245e-30 7.84892680e-11 -7.57693741e-30] [-5.87212649e-30 -7.84892680e-11 4.54616245e-30] [-1.51538748e-29 -7.84892680e-11 -1.25019467e-29] [ 1.59115686e-29 7.84892680e-11 2.65192809e-30] [-1.51538748e-30 1.51538748e-29 7.84892680e-11] [ 5.11443275e-30 -1.51538748e-29 -7.84892680e-11] [-9.09232489e-30 -2.46250466e-30 -7.84892680e-11] [-1.13654061e-30 4.54616245e-30 7.84892680e-11] [-7.84892680e-11 -1.51538748e-30 -6.72453195e-30] [ 7.84892680e-11 3.03077496e-30 1.51538748e-30] [ 7.84892680e-11 2.27308122e-30 -1.36384873e-29] [-7.84892680e-11 1.51538748e-30 1.06077124e-29] [-1.93211904e-29 -7.84892680e-11 0.00000000e+00] [ 1.51538748e-29 7.84892680e-11 -7.57693741e-30] [-3.03077496e-30 7.84892680e-11 9.85001864e-30] [ 2.42461997e-29 -7.84892680e-11 -4.54616245e-30] [ 6.06154993e-30 -6.06154993e-30 -7.84892680e-11] [-3.78846871e-30 2.65192809e-30 7.84892680e-11] [ 3.03077496e-30 -1.51538748e-29 7.84892680e-11] [ 1.51538748e-30 3.48539121e-29 -7.84892680e-11] [-6.42999143e-11 -6.42999143e-11 -6.42999143e-11] [ 6.42999143e-11 6.42999143e-11 -6.42999143e-11] [ 6.42999143e-11 -6.42999143e-11 6.42999143e-11] [-6.42999143e-11 6.42999143e-11 6.42999143e-11] [-6.42999143e-11 -6.42999143e-11 -6.42999143e-11] [ 6.42999143e-11 6.42999143e-11 -6.42999143e-11] [ 6.42999143e-11 -6.42999143e-11 6.42999143e-11] [-6.42999143e-11 6.42999143e-11 6.42999143e-11] [ 6.42999143e-11 6.42999143e-11 6.42999143e-11] [-6.42999143e-11 -6.42999143e-11 6.42999143e-11] [-6.42999143e-11 6.42999143e-11 -6.42999143e-11] [ 6.42999143e-11 -6.42999143e-11 -6.42999143e-11] [ 6.42999143e-11 6.42999143e-11 6.42999143e-11] [-6.42999143e-11 -6.42999143e-11 6.42999143e-11] [-6.42999143e-11 6.42999143e-11 -6.42999143e-11] [ 6.42999143e-11 -6.42999143e-11 -6.42999143e-11]] stress = [1.37810167e-11 1.37810167e-11 1.37810167e-11 0.00000000e+00 0.00000000e+00 1.58350756e-32] energy per atom = -22.211473254990537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0