element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_3_ab3e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3229', '0.98706887', '2.0445534', '115.5185', '0.85559742', '0.33233973', '0.6034166', '0.22462083', '0.71379868', '0.75942292', '0.28200961', '0.13425466', '0.074679176', '0.76899283', '0.70697311', '0.043015736', '0.011411827', '0.17873324', '0.24490463', '0.41583632', '0.69426597'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.85559742 0. ] [0. 0.33233973 0.5 ] [0.17581924 0.22462083 0.88961792] [0.4909136 0.28200961 0.62516826] [0.66073296 0.76899283 0.36770607] [0.68554926 0.01141183 0.8642825 ] [0.85637269 0.41583632 0.55063866]] spacegroup = 3 cell = [[7.9928, 0, 0], [0, 4.267, 0], [-8.271539976051, 0, 4.3139311114795]] ========================================= Step Time Energy fmax BFGS: 0 03:04:59 -69.356388 44.4778 BFGS: 1 03:04:59 -75.648854 22.6465 BFGS: 2 03:04:59 -79.444539 20.7925 BFGS: 3 03:04:59 -83.115362 17.5913 BFGS: 4 03:04:59 -85.309166 12.9256 BFGS: 5 03:04:59 -87.034014 10.5193 BFGS: 6 03:04:59 -88.426726 9.1104 BFGS: 7 03:05:00 -89.690738 7.9050 BFGS: 8 03:05:00 -90.946402 7.4073 BFGS: 9 03:05:00 -92.210904 7.4952 BFGS: 10 03:05:00 -93.464384 7.9989 BFGS: 11 03:05:00 -94.684396 7.8884 BFGS: 12 03:05:00 -95.649388 6.8983 BFGS: 13 03:05:00 -96.178409 12.4609 BFGS: 14 03:05:00 -96.885417 10.2892 BFGS: 15 03:05:00 -97.565802 8.9753 BFGS: 16 03:05:00 -98.244613 7.7732 BFGS: 17 03:05:00 -98.899583 8.0691 BFGS: 18 03:05:00 -99.525893 8.3314 BFGS: 19 03:05:00 -100.121792 8.5444 BFGS: 20 03:05:00 -100.688606 8.6977 BFGS: 21 03:05:00 -101.221700 8.8009 BFGS: 22 03:05:00 -101.728525 8.8600 BFGS: 23 03:05:00 -102.210284 9.3819 BFGS: 24 03:05:00 -102.678864 10.4020 BFGS: 25 03:05:00 -103.152553 11.3721 BFGS: 26 03:05:00 -103.652315 12.3266 BFGS: 27 03:05:00 -104.199063 13.2938 BFGS: 28 03:05:00 -104.816346 14.2754 BFGS: 29 03:05:00 -105.536854 15.2569 BFGS: 30 03:05:00 -106.387443 16.1596 BFGS: 31 03:05:00 -107.364294 16.8849 BFGS: 32 03:05:00 -108.504462 17.3725 BFGS: 33 03:05:00 -109.833322 17.5654 BFGS: 34 03:05:00 -111.333209 17.4306 BFGS: 35 03:05:01 -112.916333 17.0484 BFGS: 36 03:05:01 -114.493621 16.8196 BFGS: 37 03:05:01 -115.555138 16.7592 BFGS: 38 03:05:01 -116.554926 16.8865 BFGS: 39 03:05:01 -117.555568 16.9493 BFGS: 40 03:05:01 -118.576586 16.6374 BFGS: 41 03:05:01 -119.651577 16.3460 BFGS: 42 03:05:01 -120.802094 19.0535 BFGS: 43 03:05:01 -121.968184 21.5025 BFGS: 44 03:05:01 -123.222147 22.7573 BFGS: 45 03:05:01 -124.593810 23.1608 BFGS: 46 03:05:01 -126.160599 22.5199 BFGS: 47 03:05:01 -127.921446 21.4817 BFGS: 48 03:05:01 -129.884033 20.2172 BFGS: 49 03:05:01 -132.023532 18.9333 BFGS: 50 03:05:01 -134.290563 17.6240 BFGS: 51 03:05:01 -136.561273 17.2879 BFGS: 52 03:05:01 -138.693951 17.0767 BFGS: 53 03:05:01 -140.668124 16.5257 BFGS: 54 03:05:01 -142.519497 15.5554 BFGS: 55 03:05:01 -144.294023 14.6291 BFGS: 56 03:05:02 -146.025372 13.8230 BFGS: 57 03:05:02 -147.674742 14.2935 BFGS: 58 03:05:02 -149.266589 14.6651 BFGS: 59 03:05:02 -150.821863 15.0902 BFGS: 60 03:05:02 -152.353625 16.1919 BFGS: 61 03:05:02 -153.872190 17.1705 BFGS: 62 03:05:02 -155.384214 18.0509 BFGS: 63 03:05:02 -156.898108 18.8518 BFGS: 64 03:05:02 -158.422124 19.5626 BFGS: 65 03:05:02 -159.962047 20.2003 BFGS: 66 03:05:02 -161.523627 20.7661 BFGS: 67 03:05:02 -163.111712 21.2561 BFGS: 68 03:05:02 -164.731434 21.6678 BFGS: 69 03:05:02 -166.386271 21.9967 BFGS: 70 03:05:02 -168.038610 22.2475 BFGS: 71 03:05:02 -169.660878 22.4230 BFGS: 72 03:05:02 -171.260332 22.5203 BFGS: 73 03:05:03 -172.845256 22.5548 BFGS: 74 03:05:03 -174.412693 22.5129 BFGS: 75 03:05:03 -175.959540 22.4042 BFGS: 76 03:05:03 -177.489080 22.2344 BFGS: 77 03:05:03 -179.002385 21.9798 BFGS: 78 03:05:03 -180.498580 21.6423 BFGS: 79 03:05:03 -181.983910 22.8385 BFGS: 80 03:05:03 -183.454708 24.4321 BFGS: 81 03:05:03 -184.909053 26.6454 BFGS: 82 03:05:03 -186.297134 26.6826 BFGS: 83 03:05:03 -187.656188 29.1588 BFGS: 84 03:05:03 -188.960535 29.4280 BFGS: 85 03:05:03 -190.262348 30.3145 BFGS: 86 03:05:03 -191.552862 31.2245 BFGS: 87 03:05:03 -193.038357 31.6796 BFGS: 88 03:05:04 -194.341631 32.5879 BFGS: 89 03:05:04 -195.871855 33.8479 BFGS: 90 03:05:04 -197.355250 35.0033 BFGS: 91 03:05:04 -198.835109 36.1655 BFGS: 92 03:05:04 -200.301935 37.3647 BFGS: 93 03:05:04 -201.747495 38.3909 BFGS: 94 03:05:04 -203.176972 39.4046 BFGS: 95 03:05:04 -204.583892 39.9408 BFGS: 96 03:05:04 -205.984018 40.4380 BFGS: 97 03:05:04 -207.382199 40.1621 BFGS: 98 03:05:04 -208.789170 40.0520 BFGS: 99 03:05:04 -210.204256 39.2793 BFGS: 100 03:05:05 -211.618910 38.6777 BFGS: 101 03:05:05 -213.048132 37.0306 BFGS: 102 03:05:05 -214.447286 35.7650 BFGS: 103 03:05:05 -215.976992 33.7183 BFGS: 104 03:05:05 -217.456120 32.2036 BFGS: 105 03:05:05 -219.007989 31.7931 BFGS: 106 03:05:05 -220.503543 32.8132 BFGS: 107 03:05:05 -222.068515 33.8193 BFGS: 108 03:05:05 -223.624689 35.1376 BFGS: 109 03:05:05 -225.265564 33.4216 BFGS: 110 03:05:06 -226.601614 42.6496 BFGS: 111 03:05:06 -228.636389 33.8311 BFGS: 112 03:05:06 -232.054577 32.7336 BFGS: 113 03:05:06 -235.439995 29.9996 BFGS: 114 03:05:06 -238.407057 25.2554 BFGS: 115 03:05:06 -240.710026 22.7702 BFGS: 116 03:05:06 -242.808146 21.4761 BFGS: 117 03:05:06 -245.039609 22.4721 BFGS: 118 03:05:06 -246.856635 23.5849 BFGS: 119 03:05:07 -248.625236 23.5525 BFGS: 120 03:05:07 -250.172999 24.1389 BFGS: 121 03:05:07 -251.687453 24.8972 BFGS: 122 03:05:07 -253.177641 25.8705 BFGS: 123 03:05:07 -254.682620 26.7845 BFGS: 124 03:05:07 -256.218502 27.6431 BFGS: 125 03:05:07 -257.806452 28.4442 BFGS: 126 03:05:07 -259.470171 29.1595 BFGS: 127 03:05:07 -261.242274 29.8129 BFGS: 128 03:05:08 -263.145556 30.3690 BFGS: 129 03:05:08 -265.122282 30.8219 BFGS: 130 03:05:08 -267.069191 31.0129 BFGS: 131 03:05:08 -269.011732 31.0077 BFGS: 132 03:05:08 -270.937131 30.7594 BFGS: 133 03:05:08 -272.855173 30.2740 BFGS: 134 03:05:08 -274.745863 29.4689 BFGS: 135 03:05:08 -276.604947 28.3137 BFGS: 136 03:05:08 -278.400303 26.7408 BFGS: 137 03:05:09 -280.116383 24.6878 BFGS: 138 03:05:09 -281.734641 22.1357 BFGS: 139 03:05:09 -283.264031 19.1242 BFGS: 140 03:05:09 -284.736484 18.0100 BFGS: 141 03:05:09 -286.069994 16.2182 BFGS: 142 03:05:09 -287.304016 15.7096 BFGS: 143 03:05:09 -288.571572 17.7070 BFGS: 144 03:05:09 -289.466864 19.3976 BFGS: 145 03:05:10 -290.295142 20.5929 BFGS: 146 03:05:10 -291.008721 21.6595 BFGS: 147 03:05:10 -291.765091 22.1207 BFGS: 148 03:05:10 -292.467144 22.6790 BFGS: 149 03:05:10 -293.231356 22.5435 BFGS: 150 03:05:10 -293.994364 22.2053 BFGS: 151 03:05:10 -294.763929 21.5485 BFGS: 152 03:05:10 -295.530062 20.7114 BFGS: 153 03:05:11 -296.289135 19.7638 BFGS: 154 03:05:11 -297.039862 18.7664 BFGS: 155 03:05:11 -297.783028 18.0873 BFGS: 156 03:05:11 -298.521598 17.6666 BFGS: 157 03:05:11 -299.256890 18.1813 BFGS: 158 03:05:11 -299.990750 18.7904 BFGS: 159 03:05:11 -300.721154 19.1635 BFGS: 160 03:05:11 -301.445398 19.2817 BFGS: 161 03:05:12 -302.172618 19.1663 BFGS: 162 03:05:12 -302.917684 18.9375 BFGS: 163 03:05:12 -303.665553 18.5367 BFGS: 164 03:05:12 -304.410079 17.9591 BFGS: 165 03:05:12 -305.128186 17.1491 BFGS: 166 03:05:12 -305.816788 16.1650 BFGS: 167 03:05:12 -306.454382 14.8684 BFGS: 168 03:05:12 -307.044072 13.6393 BFGS: 169 03:05:13 -307.589044 12.0309 BFGS: 170 03:05:13 -308.078747 13.0794 BFGS: 171 03:05:13 -308.522134 14.1380 BFGS: 172 03:05:13 -308.934275 14.4423 BFGS: 173 03:05:13 -309.321417 14.4520 BFGS: 174 03:05:13 -309.698066 14.1093 BFGS: 175 03:05:13 -310.067463 13.5657 BFGS: 176 03:05:13 -310.436003 12.8418 BFGS: 177 03:05:14 -310.810847 11.9951 BFGS: 178 03:05:14 -311.202526 10.9848 BFGS: 179 03:05:14 -311.625609 9.5750 BFGS: 180 03:05:14 -312.082355 7.3461 BFGS: 181 03:05:14 -312.518454 7.1876 BFGS: 182 03:05:14 -312.913608 7.8207 BFGS: 183 03:05:14 -313.262019 8.5764 BFGS: 184 03:05:15 -313.572068 9.4184 BFGS: 185 03:05:15 -313.852582 10.3524 BFGS: 186 03:05:15 -314.114835 11.3413 BFGS: 187 03:05:15 -314.370144 13.6285 BFGS: 188 03:05:15 -314.613009 15.5761 BFGS: 189 03:05:15 -314.851204 15.1159 BFGS: 190 03:05:15 -315.233889 13.4084 BFGS: 191 03:05:15 -315.623362 12.2048 BFGS: 192 03:05:16 -315.918349 11.8348 BFGS: 193 03:05:16 -316.201842 11.8588 BFGS: 194 03:05:16 -316.474284 11.6410 BFGS: 195 03:05:16 -316.737414 11.5347 BFGS: 196 03:05:16 -317.028755 12.3955 BFGS: 197 03:05:16 -317.309867 14.5402 BFGS: 198 03:05:16 -317.647221 15.7336 BFGS: 199 03:05:17 -318.029066 16.5944 BFGS: 200 03:05:17 -318.491611 16.4190 BFGS: 201 03:05:17 -318.997475 15.4081 BFGS: 202 03:05:17 -319.496088 12.5803 BFGS: 203 03:05:17 -319.865992 10.5545 BFGS: 204 03:05:17 -320.195707 7.9682 BFGS: 205 03:05:17 -320.489180 7.4654 BFGS: 206 03:05:18 -320.730876 6.6962 BFGS: 207 03:05:18 -320.922546 5.7377 BFGS: 208 03:05:18 -321.056795 4.5853 BFGS: 209 03:05:18 -321.132759 3.8742 BFGS: 210 03:05:18 -321.205211 3.3119 BFGS: 211 03:05:18 -321.291670 3.1674 BFGS: 212 03:05:18 -321.347470 2.5352 BFGS: 213 03:05:18 -321.420477 2.4507 BFGS: 214 03:05:19 -321.463561 2.8994 BFGS: 215 03:05:19 -321.510320 3.4144 BFGS: 216 03:05:19 -321.565720 3.5192 BFGS: 217 03:05:19 -321.642805 3.4311 BFGS: 218 03:05:19 -321.747723 3.6628 BFGS: 219 03:05:19 -321.891442 4.6149 BFGS: 220 03:05:19 -322.076425 5.4881 BFGS: 221 03:05:20 -322.269462 6.7508 BFGS: 222 03:05:20 -322.499411 7.1962 BFGS: 223 03:05:20 -322.729943 6.6011 BFGS: 224 03:05:20 -322.936575 6.4896 BFGS: 225 03:05:20 -323.029060 6.7066 BFGS: 226 03:05:20 -323.104313 5.8861 BFGS: 227 03:05:20 -323.165749 6.0184 BFGS: 228 03:05:21 -323.415218 6.0382 BFGS: 229 03:05:21 -323.625561 6.1706 BFGS: 230 03:05:21 -323.830688 6.2243 BFGS: 231 03:05:21 -324.134438 7.7383 BFGS: 232 03:05:21 -324.487881 9.1708 BFGS: 233 03:05:21 -324.866913 10.3653 BFGS: 234 03:05:21 -325.126219 10.9006 BFGS: 235 03:05:22 -325.330833 10.8440 BFGS: 236 03:05:22 -325.517534 10.3526 BFGS: 237 03:05:22 -325.646747 9.6282 BFGS: 238 03:05:22 -325.741267 8.3661 BFGS: 239 03:05:22 -325.782046 7.6826 BFGS: 240 03:05:22 -325.806299 7.0077 BFGS: 241 03:05:22 -325.826771 6.9495 BFGS: 242 03:05:23 -325.870038 6.9204 BFGS: 243 03:05:23 -325.961425 6.8946 BFGS: 244 03:05:23 -326.100223 6.6901 BFGS: 245 03:05:23 -326.289006 5.9906 BFGS: 246 03:05:23 -326.467082 5.0325 BFGS: 247 03:05:23 -326.564522 4.3339 BFGS: 248 03:05:23 -326.618642 4.1870 BFGS: 249 03:05:24 -326.636989 4.3064 BFGS: 250 03:05:24 -326.661740 4.4276 BFGS: 251 03:05:24 -326.687257 4.8900 BFGS: 252 03:05:24 -326.716927 5.0869 BFGS: 253 03:05:24 -326.757422 5.4789 BFGS: 254 03:05:24 -326.841760 5.6037 BFGS: 255 03:05:24 -326.983832 5.8663 BFGS: 256 03:05:25 -327.154012 5.2834 BFGS: 257 03:05:25 -327.366379 4.6810 BFGS: 258 03:05:25 -327.601620 3.6959 BFGS: 259 03:05:25 -327.744432 3.1952 BFGS: 260 03:05:25 -327.768474 2.7879 BFGS: 261 03:05:25 -327.793719 2.2480 BFGS: 262 03:05:25 -327.801613 2.2716 BFGS: 263 03:05:26 -327.804492 2.3120 BFGS: 264 03:05:26 -327.806020 2.3404 BFGS: 265 03:05:26 -327.806947 2.3976 BFGS: 266 03:05:26 -327.807515 2.4575 BFGS: 267 03:05:26 -327.807806 2.5308 BFGS: 268 03:05:26 -327.807947 2.5554 BFGS: 269 03:05:27 -327.808009 2.5546 BFGS: 270 03:05:27 -327.808038 2.5452 BFGS: 271 03:05:27 -327.808048 2.5378 BFGS: 272 03:05:27 -327.808058 2.5230 BFGS: 273 03:05:27 -327.808062 2.5182 BFGS: 274 03:05:27 -327.808085 2.4987 BFGS: 275 03:05:27 -327.808128 2.4762 BFGS: 276 03:05:28 -327.808254 2.4353 BFGS: 277 03:05:28 -327.808567 2.4050 BFGS: 278 03:05:28 -327.809398 2.4146 BFGS: 279 03:05:28 -327.811556 2.4349 BFGS: 280 03:05:28 -327.817208 2.4736 BFGS: 281 03:05:28 -327.831883 2.5763 BFGS: 282 03:05:28 -327.870956 3.5278 BFGS: 283 03:05:29 -327.974998 5.2312 BFGS: 284 03:05:29 -328.170627 7.2226 BFGS: 285 03:05:29 -328.384860 8.5892 BFGS: 286 03:05:29 -328.609054 9.4770 BFGS: 287 03:05:29 -328.835141 9.8510 BFGS: 288 03:05:29 -329.077329 9.6519 BFGS: 289 03:05:29 -329.354746 8.6443 BFGS: 290 03:05:30 -329.697594 6.3600 BFGS: 291 03:05:30 -330.026487 1.3292 BFGS: 292 03:05:30 -330.037371 1.4488 BFGS: 293 03:05:30 -330.056303 0.6320 BFGS: 294 03:05:30 -330.060380 0.1688 BFGS: 295 03:05:30 -330.060792 0.0949 BFGS: 296 03:05:30 -330.061005 0.0400 BFGS: 297 03:05:31 -330.061031 0.0218 BFGS: 298 03:05:31 -330.061035 0.0129 BFGS: 299 03:05:31 -330.061036 0.0023 BFGS: 300 03:05:31 -330.061036 0.0019 BFGS: 301 03:05:31 -330.061036 0.0004 BFGS: 302 03:05:31 -330.061036 0.0001 BFGS: 303 03:05:32 -330.061036 0.0000 BFGS: 304 03:05:32 -330.061036 0.0000 BFGS: 305 03:05:32 -330.061036 0.0000 BFGS: 306 03:05:32 -330.061036 0.0000 BFGS: 307 03:05:32 -330.061036 0.0000 BFGS: 308 03:05:32 -330.061036 0.0000 BFGS: 309 03:05:32 -330.061036 0.0000 BFGS: 310 03:05:33 -330.061036 0.0000 BFGS: 311 03:05:33 -330.061036 0.0000 BFGS: 312 03:05:33 -330.061036 0.0000 Minimization converged after 312 steps. Maximum force component: 9.120067690849045e-09 eV/Angstrom Maximum stress component: 4.062760606752661e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.00860962e-01 0.00000000e+00] [3.87748626e-16 8.50701525e-02 5.00000000e-01] [3.48296811e-01 8.36666314e-02 9.46062777e-01] [6.51703189e-01 8.36666314e-02 5.39372227e-02] [4.16352323e-01 3.91698450e-01 5.70347893e-01] [5.83647677e-01 3.91698450e-01 4.29652107e-01] [7.08579259e-01 9.29627697e-02 4.09987536e-01] [2.91420741e-01 9.29627697e-02 5.90012464e-01] [5.35330889e-02 9.01156863e-01 1.81038085e-01] [9.46466911e-01 9.01156863e-01 8.18961915e-01] [5.93102754e-01 5.84431752e-01 2.21422931e-01] [4.06897246e-01 5.84431752e-01 7.78577069e-01]] cellpar = Cell([[6.871238850563196, -2.6596075397548007e-17, -0.8219367001856441], [2.6077199899238587e-18, 3.019049859014979, 8.053901062309931e-19], [-6.920042265496413, 2.6217826613018782e-17, 2.96679102313266]]) forces = [[-3.68965643e-28 -4.27164602e-10 -1.13954443e-28] [ 2.55606594e-27 2.95924813e-09 7.89436836e-28] [-2.32864059e-09 1.34371742e-09 3.36231625e-09] [ 2.32864059e-09 1.34371742e-09 -3.36231625e-09] [ 1.30566657e-09 7.12529348e-10 1.47305401e-09] [-1.30566657e-09 7.12529348e-10 -1.47305401e-09] [ 1.15198867e-09 -7.37816706e-10 -4.84221886e-09] [-1.15198867e-09 -7.37816706e-10 4.84221886e-09] [ 3.93350282e-09 -6.26525814e-10 -2.16541948e-09] [-3.93350282e-09 -6.26525814e-10 2.16541948e-09] [ 9.12006769e-09 -1.95796798e-09 4.63461526e-09] [-9.12006769e-09 -1.95796798e-09 -4.63461526e-09]] stress = [ 2.19440534e-10 -1.59631817e-10 -4.06276061e-10 -5.53070290e-29 -6.28748259e-11 -2.24011349e-28] energy per atom = -27.505086296614255 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0