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 02:40:27 -69.356388 44.477751 BFGS: 1 02:40:27 -75.648854 22.646544 BFGS: 2 02:40:28 -79.444539 20.792454 BFGS: 3 02:40:28 -83.115362 17.591285 BFGS: 4 02:40:29 -85.309166 12.925645 BFGS: 5 02:40:30 -87.034014 10.519274 BFGS: 6 02:40:30 -88.426726 9.110406 BFGS: 7 02:40:31 -89.690738 7.904991 BFGS: 8 02:40:32 -90.946402 7.407263 BFGS: 9 02:40:32 -92.210904 7.495181 BFGS: 10 02:40:33 -93.464384 7.998908 BFGS: 11 02:40:34 -94.684396 7.888438 BFGS: 12 02:40:34 -95.649388 6.898288 BFGS: 13 02:40:35 -96.178409 12.460856 BFGS: 14 02:40:35 -96.885417 10.289210 BFGS: 15 02:40:36 -97.565802 8.975251 BFGS: 16 02:40:37 -98.244613 7.773205 BFGS: 17 02:40:37 -98.899583 8.069088 BFGS: 18 02:40:38 -99.525893 8.331379 BFGS: 19 02:40:39 -100.121792 8.544366 BFGS: 20 02:40:39 -100.688606 8.697718 BFGS: 21 02:40:40 -101.221700 8.800872 BFGS: 22 02:40:40 -101.728525 8.860004 BFGS: 23 02:40:41 -102.210284 9.381925 BFGS: 24 02:40:42 -102.678864 10.401967 BFGS: 25 02:40:43 -103.152553 11.372123 BFGS: 26 02:40:44 -103.652315 12.326636 BFGS: 27 02:40:45 -104.199063 13.293751 BFGS: 28 02:40:46 -104.816346 14.275406 BFGS: 29 02:40:47 -105.536854 15.256914 BFGS: 30 02:40:48 -106.387443 16.159596 BFGS: 31 02:40:49 -107.364294 16.884852 BFGS: 32 02:40:50 -108.504462 17.372464 BFGS: 33 02:40:51 -109.833322 17.565355 BFGS: 34 02:40:52 -111.333209 17.430550 BFGS: 35 02:40:53 -112.916333 17.048445 BFGS: 36 02:40:54 -114.493621 16.819649 BFGS: 37 02:40:55 -115.555138 16.759156 BFGS: 38 02:40:56 -116.554926 16.886534 BFGS: 39 02:40:57 -117.555568 16.949329 BFGS: 40 02:40:58 -118.576586 16.637391 BFGS: 41 02:40:59 -119.651577 16.346008 BFGS: 42 02:41:00 -120.802094 19.053505 BFGS: 43 02:41:01 -121.968184 21.502537 BFGS: 44 02:41:02 -123.222147 22.757296 BFGS: 45 02:41:03 -124.593810 23.160781 BFGS: 46 02:41:04 -126.160599 22.519925 BFGS: 47 02:41:05 -127.921446 21.481702 BFGS: 48 02:41:07 -129.884033 20.217164 BFGS: 49 02:41:08 -132.023532 18.933293 BFGS: 50 02:41:09 -134.290563 17.623951 BFGS: 51 02:41:10 -136.561273 17.287911 BFGS: 52 02:41:12 -138.693951 17.076673 BFGS: 53 02:41:13 -140.668124 16.525737 BFGS: 54 02:41:14 -142.519497 15.555405 BFGS: 55 02:41:16 -144.294023 14.629061 BFGS: 56 02:41:17 -146.025372 13.823047 BFGS: 57 02:41:18 -147.674742 14.293547 BFGS: 58 02:41:19 -149.266589 14.665094 BFGS: 59 02:41:20 -150.821863 15.090231 BFGS: 60 02:41:22 -152.353625 16.191928 BFGS: 61 02:41:23 -153.872190 17.170459 BFGS: 62 02:41:24 -155.384214 18.050900 BFGS: 63 02:41:26 -156.898108 18.851791 BFGS: 64 02:41:27 -158.422124 19.562602 BFGS: 65 02:41:29 -159.962047 20.200320 BFGS: 66 02:41:30 -161.523627 20.766068 BFGS: 67 02:41:32 -163.111712 21.256136 BFGS: 68 02:41:33 -164.731434 21.667831 BFGS: 69 02:41:35 -166.386271 21.996723 BFGS: 70 02:41:37 -168.038610 22.247451 BFGS: 71 02:41:38 -169.660878 22.423046 BFGS: 72 02:41:40 -171.260332 22.520311 BFGS: 73 02:41:41 -172.845256 22.554809 BFGS: 74 02:41:43 -174.412693 22.512910 BFGS: 75 02:41:45 -175.959540 22.404154 BFGS: 76 02:41:46 -177.489080 22.234448 BFGS: 77 02:41:48 -179.002385 21.979849 BFGS: 78 02:41:49 -180.498580 21.642299 BFGS: 79 02:41:51 -181.983910 22.838477 BFGS: 80 02:41:53 -183.454708 24.432094 BFGS: 81 02:41:54 -184.909053 26.645403 BFGS: 82 02:41:56 -186.297134 26.682561 BFGS: 83 02:41:58 -187.656188 29.158804 BFGS: 84 02:41:59 -188.960535 29.427991 BFGS: 85 02:42:01 -190.262348 30.314458 BFGS: 86 02:42:03 -191.552862 31.224452 BFGS: 87 02:42:05 -193.038357 31.679551 BFGS: 88 02:42:07 -194.341631 32.587883 BFGS: 89 02:42:09 -195.871855 33.847906 BFGS: 90 02:42:11 -197.355250 35.003340 BFGS: 91 02:42:13 -198.835109 36.165543 BFGS: 92 02:42:14 -200.301935 37.364730 BFGS: 93 02:42:16 -201.747495 38.390910 BFGS: 94 02:42:19 -203.176972 39.404644 BFGS: 95 02:42:21 -204.583892 39.940775 BFGS: 96 02:42:23 -205.984018 40.438040 BFGS: 97 02:42:25 -207.382199 40.162148 BFGS: 98 02:42:28 -208.789170 40.051970 BFGS: 99 02:42:31 -210.204256 39.279310 BFGS: 100 02:42:33 -211.618910 38.677742 BFGS: 101 02:42:36 -213.048132 37.030582 BFGS: 102 02:42:39 -214.447286 35.765049 BFGS: 103 02:42:41 -215.976992 33.718328 BFGS: 104 02:42:43 -217.456120 32.203646 BFGS: 105 02:42:46 -219.007989 31.793080 BFGS: 106 02:42:49 -220.503543 32.813168 BFGS: 107 02:42:51 -222.068515 33.819306 BFGS: 108 02:42:54 -223.624689 35.137578 BFGS: 109 02:42:57 -225.265564 33.421608 BFGS: 110 02:42:59 -226.601614 42.649621 BFGS: 111 02:43:02 -228.636389 33.831061 BFGS: 112 02:43:04 -232.054577 32.733615 BFGS: 113 02:43:07 -235.439995 29.999582 BFGS: 114 02:43:10 -238.407057 25.255397 BFGS: 115 02:43:13 -240.710026 22.770169 BFGS: 116 02:43:16 -242.808146 21.476084 BFGS: 117 02:43:19 -245.039609 22.472132 BFGS: 118 02:43:22 -246.856635 23.584906 BFGS: 119 02:43:25 -248.625236 23.552532 BFGS: 120 02:43:28 -250.172999 24.138949 BFGS: 121 02:43:31 -251.687453 24.897212 BFGS: 122 02:43:33 -253.177641 25.870516 BFGS: 123 02:43:36 -254.682620 26.784543 BFGS: 124 02:43:39 -256.218502 27.643148 BFGS: 125 02:43:41 -257.806452 28.444171 BFGS: 126 02:43:43 -259.470171 29.159523 BFGS: 127 02:43:45 -261.242274 29.812895 BFGS: 128 02:43:47 -263.145556 30.369040 BFGS: 129 02:43:50 -265.122282 30.821919 BFGS: 130 02:43:52 -267.069191 31.012877 BFGS: 131 02:43:56 -269.011732 31.007693 BFGS: 132 02:43:58 -270.937131 30.759433 BFGS: 133 02:44:01 -272.855173 30.274032 BFGS: 134 02:44:04 -274.745863 29.468935 BFGS: 135 02:44:07 -276.604947 28.313693 BFGS: 136 02:44:10 -278.400303 26.740792 BFGS: 137 02:44:13 -280.116383 24.687781 BFGS: 138 02:44:15 -281.734641 22.135733 BFGS: 139 02:44:17 -283.264031 19.124180 BFGS: 140 02:44:20 -284.736484 18.009990 BFGS: 141 02:44:23 -286.069994 16.218242 BFGS: 142 02:44:26 -287.304016 15.709642 BFGS: 143 02:44:29 -288.571572 17.706994 BFGS: 144 02:44:32 -289.466864 19.397618 BFGS: 145 02:44:36 -290.295142 20.592947 BFGS: 146 02:44:39 -291.008721 21.659486 BFGS: 147 02:44:43 -291.765091 22.120670 BFGS: 148 02:44:46 -292.467144 22.678992 BFGS: 149 02:44:49 -293.231356 22.543462 BFGS: 150 02:44:52 -293.994364 22.205339 BFGS: 151 02:44:55 -294.763929 21.548480 BFGS: 152 02:44:59 -295.530062 20.711432 BFGS: 153 02:45:01 -296.289135 19.763799 BFGS: 154 02:45:04 -297.039862 18.766393 BFGS: 155 02:45:08 -297.783028 18.087308 BFGS: 156 02:45:12 -298.521598 17.666622 BFGS: 157 02:45:15 -299.256890 18.181293 BFGS: 158 02:45:19 -299.990750 18.790411 BFGS: 159 02:45:22 -300.721154 19.163464 BFGS: 160 02:45:26 -301.445398 19.281664 BFGS: 161 02:45:30 -302.172618 19.166282 BFGS: 162 02:45:33 -302.917684 18.937474 BFGS: 163 02:45:36 -303.665553 18.536702 BFGS: 164 02:45:39 -304.410079 17.959130 BFGS: 165 02:45:42 -305.128186 17.149096 BFGS: 166 02:45:44 -305.816788 16.164978 BFGS: 167 02:45:46 -306.454382 14.868413 BFGS: 168 02:45:50 -307.044072 13.639319 BFGS: 169 02:45:53 -307.589044 12.030874 BFGS: 170 02:45:57 -308.078747 13.079368 BFGS: 171 02:46:00 -308.522134 14.138036 BFGS: 172 02:46:04 -308.934275 14.442287 BFGS: 173 02:46:07 -309.321417 14.452013 BFGS: 174 02:46:10 -309.698066 14.109296 BFGS: 175 02:46:13 -310.067463 13.565734 BFGS: 176 02:46:16 -310.436003 12.841847 BFGS: 177 02:46:19 -310.810847 11.995081 BFGS: 178 02:46:21 -311.202526 10.984834 BFGS: 179 02:46:24 -311.625609 9.575006 BFGS: 180 02:46:28 -312.082355 7.346069 BFGS: 181 02:46:30 -312.518454 7.187559 BFGS: 182 02:46:34 -312.913608 7.820726 BFGS: 183 02:46:37 -313.262019 8.576409 BFGS: 184 02:46:41 -313.572068 9.418381 BFGS: 185 02:46:45 -313.852582 10.352398 BFGS: 186 02:46:48 -314.114835 11.341328 BFGS: 187 02:46:52 -314.370144 13.628464 BFGS: 188 02:46:55 -314.613009 15.576142 BFGS: 189 02:47:00 -314.851204 15.115919 BFGS: 190 02:47:03 -315.233889 13.408392 BFGS: 191 02:47:07 -315.623362 12.204824 BFGS: 192 02:47:11 -315.918349 11.834760 BFGS: 193 02:47:14 -316.201842 11.858778 BFGS: 194 02:47:17 -316.474284 11.641001 BFGS: 195 02:47:21 -316.737414 11.534738 BFGS: 196 02:47:25 -317.028755 12.395505 BFGS: 197 02:47:28 -317.309867 14.540231 BFGS: 198 02:47:31 -317.647221 15.733592 BFGS: 199 02:47:34 -318.029066 16.594420 BFGS: 200 02:47:37 -318.491611 16.418988 BFGS: 201 02:47:41 -318.997475 15.408087 BFGS: 202 02:47:45 -319.496088 12.580305 BFGS: 203 02:47:48 -319.865992 10.554520 BFGS: 204 02:47:52 -320.195707 7.968219 BFGS: 205 02:47:55 -320.489180 7.465397 BFGS: 206 02:47:59 -320.730876 6.696197 BFGS: 207 02:48:02 -320.922546 5.737714 BFGS: 208 02:48:06 -321.056795 4.585294 BFGS: 209 02:48:10 -321.132759 3.874210 BFGS: 210 02:48:15 -321.205211 3.311852 BFGS: 211 02:48:18 -321.291670 3.167431 BFGS: 212 02:48:22 -321.347470 2.535196 BFGS: 213 02:48:25 -321.420477 2.450700 BFGS: 214 02:48:29 -321.463561 2.899359 BFGS: 215 02:48:32 -321.510320 3.414412 BFGS: 216 02:48:36 -321.565720 3.519222 BFGS: 217 02:48:40 -321.642805 3.431114 BFGS: 218 02:48:44 -321.747723 3.662807 BFGS: 219 02:48:48 -321.891442 4.614862 BFGS: 220 02:48:53 -322.076425 5.488075 BFGS: 221 02:48:56 -322.269462 6.750781 BFGS: 222 02:49:00 -322.499411 7.196201 BFGS: 223 02:49:03 -322.729943 6.601114 BFGS: 224 02:49:07 -322.936575 6.489648 BFGS: 225 02:49:11 -323.029060 6.706562 BFGS: 226 02:49:15 -323.104313 5.886078 BFGS: 227 02:49:19 -323.165749 6.018394 BFGS: 228 02:49:23 -323.415218 6.038192 BFGS: 229 02:49:27 -323.625561 6.170642 BFGS: 230 02:49:30 -323.830688 6.224332 BFGS: 231 02:49:34 -324.134438 7.738293 BFGS: 232 02:49:38 -324.487881 9.170831 BFGS: 233 02:49:42 -324.866913 10.365343 BFGS: 234 02:49:45 -325.126219 10.900558 BFGS: 235 02:49:49 -325.330833 10.844034 BFGS: 236 02:49:52 -325.517534 10.352591 BFGS: 237 02:49:56 -325.646747 9.628221 BFGS: 238 02:50:00 -325.741267 8.366067 BFGS: 239 02:50:03 -325.782046 7.682591 BFGS: 240 02:50:07 -325.806299 7.007695 BFGS: 241 02:50:11 -325.826771 6.949515 BFGS: 242 02:50:15 -325.870038 6.920442 BFGS: 243 02:50:19 -325.961425 6.894606 BFGS: 244 02:50:23 -326.100223 6.690054 BFGS: 245 02:50:26 -326.289006 5.990646 BFGS: 246 02:50:30 -326.467082 5.032534 BFGS: 247 02:50:34 -326.564522 4.333940 BFGS: 248 02:50:37 -326.618642 4.187047 BFGS: 249 02:50:41 -326.636989 4.306431 BFGS: 250 02:50:46 -326.661740 4.427602 BFGS: 251 02:50:50 -326.687257 4.890010 BFGS: 252 02:50:54 -326.716927 5.086872 BFGS: 253 02:50:58 -326.757422 5.478860 BFGS: 254 02:51:02 -326.841760 5.603713 BFGS: 255 02:51:06 -326.983832 5.866250 BFGS: 256 02:51:10 -327.154012 5.283408 BFGS: 257 02:51:13 -327.366379 4.680952 BFGS: 258 02:51:17 -327.601620 3.695931 BFGS: 259 02:51:21 -327.744432 3.195208 BFGS: 260 02:51:26 -327.768474 2.787890 BFGS: 261 02:51:29 -327.793719 2.247952 BFGS: 262 02:51:33 -327.801613 2.271614 BFGS: 263 02:51:37 -327.804492 2.311972 BFGS: 264 02:51:42 -327.806020 2.340421 BFGS: 265 02:51:46 -327.806947 2.397632 BFGS: 266 02:51:50 -327.807515 2.457500 BFGS: 267 02:51:54 -327.807806 2.530805 BFGS: 268 02:51:58 -327.807947 2.555363 BFGS: 269 02:52:02 -327.808009 2.554566 BFGS: 270 02:52:06 -327.808038 2.545232 BFGS: 271 02:52:10 -327.808048 2.537836 BFGS: 272 02:52:14 -327.808058 2.523036 BFGS: 273 02:52:17 -327.808062 2.518223 BFGS: 274 02:52:20 -327.808085 2.498686 BFGS: 275 02:52:23 -327.808128 2.476179 BFGS: 276 02:52:26 -327.808254 2.435315 BFGS: 277 02:52:29 -327.808567 2.405039 BFGS: 278 02:52:32 -327.809398 2.414623 BFGS: 279 02:52:35 -327.811556 2.434883 BFGS: 280 02:52:39 -327.817208 2.473646 BFGS: 281 02:52:42 -327.831883 2.576330 BFGS: 282 02:52:46 -327.870956 3.527754 BFGS: 283 02:52:49 -327.974998 5.231207 BFGS: 284 02:52:52 -328.170627 7.222576 BFGS: 285 02:52:56 -328.384860 8.589212 BFGS: 286 02:52:59 -328.609054 9.477046 BFGS: 287 02:53:03 -328.835141 9.850994 BFGS: 288 02:53:07 -329.077329 9.651878 BFGS: 289 02:53:10 -329.354746 8.644262 BFGS: 290 02:53:14 -329.697594 6.359971 BFGS: 291 02:53:18 -330.026487 1.329188 BFGS: 292 02:53:22 -330.037371 1.448841 BFGS: 293 02:53:26 -330.056303 0.632047 BFGS: 294 02:53:30 -330.060380 0.168830 BFGS: 295 02:53:34 -330.060792 0.094922 BFGS: 296 02:53:38 -330.061005 0.040008 BFGS: 297 02:53:42 -330.061031 0.021802 BFGS: 298 02:53:46 -330.061035 0.012910 BFGS: 299 02:53:50 -330.061036 0.002318 BFGS: 300 02:53:53 -330.061036 0.001947 BFGS: 301 02:53:57 -330.061036 0.000401 BFGS: 302 02:54:01 -330.061036 0.000127 BFGS: 303 02:54:05 -330.061036 0.000025 BFGS: 304 02:54:09 -330.061036 0.000004 BFGS: 305 02:54:13 -330.061036 0.000002 BFGS: 306 02:54:17 -330.061036 0.000001 BFGS: 307 02:54:21 -330.061036 0.000000 BFGS: 308 02:54:25 -330.061036 0.000000 BFGS: 309 02:54:28 -330.061036 0.000000 BFGS: 310 02:54:32 -330.061036 0.000000 BFGS: 311 02:54:36 -330.061036 0.000000 BFGS: 312 02:54:40 -330.061036 0.000000 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