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 14:54:25 -69.356388 44.477751 BFGS: 1 14:54:25 -75.648854 22.646544 BFGS: 2 14:54:26 -79.444539 20.792454 BFGS: 3 14:54:27 -83.115362 17.591285 BFGS: 4 14:54:27 -85.309166 12.925645 BFGS: 5 14:54:27 -87.034014 10.519274 BFGS: 6 14:54:27 -88.426726 9.110406 BFGS: 7 14:54:27 -89.690738 7.904991 BFGS: 8 14:54:27 -90.946402 7.407263 BFGS: 9 14:54:27 -92.210904 7.495181 BFGS: 10 14:54:28 -93.464384 7.998908 BFGS: 11 14:54:28 -94.684396 7.888438 BFGS: 12 14:54:28 -95.649388 6.898288 BFGS: 13 14:54:28 -96.178409 12.460856 BFGS: 14 14:54:28 -96.885417 10.289210 BFGS: 15 14:54:28 -97.565802 8.975251 BFGS: 16 14:54:28 -98.244613 7.773205 BFGS: 17 14:54:28 -98.899583 8.069088 BFGS: 18 14:54:28 -99.525893 8.331379 BFGS: 19 14:54:28 -100.121792 8.544366 BFGS: 20 14:54:29 -100.688606 8.697718 BFGS: 21 14:54:29 -101.221700 8.800872 BFGS: 22 14:54:29 -101.728525 8.860004 BFGS: 23 14:54:29 -102.210284 9.381925 BFGS: 24 14:54:29 -102.678864 10.401967 BFGS: 25 14:54:29 -103.152553 11.372123 BFGS: 26 14:54:29 -103.652315 12.326636 BFGS: 27 14:54:29 -104.199063 13.293751 BFGS: 28 14:54:29 -104.816346 14.275406 BFGS: 29 14:54:30 -105.536854 15.256914 BFGS: 30 14:54:30 -106.387443 16.159596 BFGS: 31 14:54:30 -107.364294 16.884852 BFGS: 32 14:54:30 -108.504462 17.372464 BFGS: 33 14:54:30 -109.833322 17.565355 BFGS: 34 14:54:30 -111.333209 17.430550 BFGS: 35 14:54:30 -112.916333 17.048445 BFGS: 36 14:54:31 -114.493621 16.819649 BFGS: 37 14:54:31 -115.555138 16.759156 BFGS: 38 14:54:31 -116.554926 16.886534 BFGS: 39 14:54:31 -117.555568 16.949329 BFGS: 40 14:54:32 -118.576586 16.637391 BFGS: 41 14:54:32 -119.651577 16.346008 BFGS: 42 14:54:32 -120.802094 19.053505 BFGS: 43 14:54:33 -121.968184 21.502537 BFGS: 44 14:54:33 -123.222147 22.757296 BFGS: 45 14:54:33 -124.593810 23.160781 BFGS: 46 14:54:34 -126.160599 22.519925 BFGS: 47 14:54:34 -127.921446 21.481702 BFGS: 48 14:54:35 -129.884033 20.217164 BFGS: 49 14:54:35 -132.023532 18.933293 BFGS: 50 14:54:35 -134.290563 17.623951 BFGS: 51 14:54:35 -136.561273 17.287911 BFGS: 52 14:54:36 -138.693951 17.076673 BFGS: 53 14:54:36 -140.668124 16.525737 BFGS: 54 14:54:36 -142.519497 15.555405 BFGS: 55 14:54:37 -144.294023 14.629061 BFGS: 56 14:54:37 -146.025372 13.823047 BFGS: 57 14:54:37 -147.674742 14.293547 BFGS: 58 14:54:38 -149.266589 14.665094 BFGS: 59 14:54:38 -150.821863 15.090231 BFGS: 60 14:54:38 -152.353625 16.191928 BFGS: 61 14:54:39 -153.872190 17.170459 BFGS: 62 14:54:39 -155.384214 18.050900 BFGS: 63 14:54:39 -156.898108 18.851791 BFGS: 64 14:54:40 -158.422124 19.562602 BFGS: 65 14:54:40 -159.962047 20.200320 BFGS: 66 14:54:40 -161.523627 20.766068 BFGS: 67 14:54:41 -163.111712 21.256136 BFGS: 68 14:54:41 -164.731434 21.667831 BFGS: 69 14:54:41 -166.386271 21.996723 BFGS: 70 14:54:42 -168.038610 22.247451 BFGS: 71 14:54:42 -169.660878 22.423046 BFGS: 72 14:54:43 -171.260332 22.520311 BFGS: 73 14:54:43 -172.845256 22.554809 BFGS: 74 14:54:43 -174.412693 22.512910 BFGS: 75 14:54:44 -175.959540 22.404154 BFGS: 76 14:54:44 -177.489080 22.234448 BFGS: 77 14:54:44 -179.002385 21.979849 BFGS: 78 14:54:45 -180.498580 21.642299 BFGS: 79 14:54:45 -181.983910 22.838477 BFGS: 80 14:54:46 -183.454708 24.432094 BFGS: 81 14:54:46 -184.909053 26.645403 BFGS: 82 14:54:46 -186.297134 26.682561 BFGS: 83 14:54:47 -187.656188 29.158804 BFGS: 84 14:54:47 -188.960535 29.427991 BFGS: 85 14:54:48 -190.262348 30.314458 BFGS: 86 14:54:48 -191.552862 31.224452 BFGS: 87 14:54:48 -193.038357 31.679551 BFGS: 88 14:54:49 -194.341631 32.587883 BFGS: 89 14:54:49 -195.871855 33.847906 BFGS: 90 14:54:50 -197.355250 35.003340 BFGS: 91 14:54:50 -198.835109 36.165543 BFGS: 92 14:54:51 -200.301935 37.364730 BFGS: 93 14:54:51 -201.747495 38.390910 BFGS: 94 14:54:52 -203.176972 39.404644 BFGS: 95 14:54:52 -204.583892 39.940775 BFGS: 96 14:54:53 -205.984018 40.438041 BFGS: 97 14:54:53 -207.382199 40.162148 BFGS: 98 14:54:54 -208.789170 40.051970 BFGS: 99 14:54:54 -210.204256 39.279311 BFGS: 100 14:54:54 -211.618910 38.677742 BFGS: 101 14:54:55 -213.048132 37.030582 BFGS: 102 14:54:56 -214.447286 35.765049 BFGS: 103 14:54:56 -215.976992 33.718329 BFGS: 104 14:54:56 -217.456120 32.203647 BFGS: 105 14:54:57 -219.007989 31.793082 BFGS: 106 14:54:57 -220.503544 32.813169 BFGS: 107 14:54:58 -222.068516 33.819306 BFGS: 108 14:54:58 -223.624689 35.137579 BFGS: 109 14:54:58 -225.265564 33.421609 BFGS: 110 14:54:59 -226.601614 42.649621 BFGS: 111 14:54:59 -228.636390 33.831063 BFGS: 112 14:55:00 -232.054577 32.733616 BFGS: 113 14:55:00 -235.439995 29.999583 BFGS: 114 14:55:01 -238.407057 25.255406 BFGS: 115 14:55:02 -240.710027 22.770177 BFGS: 116 14:55:02 -242.808148 21.476087 BFGS: 117 14:55:02 -245.039610 22.472136 BFGS: 118 14:55:03 -246.856635 23.584908 BFGS: 119 14:55:03 -248.625235 23.552533 BFGS: 120 14:55:04 -250.172998 24.138952 BFGS: 121 14:55:04 -251.687451 24.897210 BFGS: 122 14:55:05 -253.177639 25.870514 BFGS: 123 14:55:05 -254.682619 26.784541 BFGS: 124 14:55:05 -256.218501 27.643146 BFGS: 125 14:55:06 -257.806450 28.444169 BFGS: 126 14:55:06 -259.470170 29.159521 BFGS: 127 14:55:07 -261.242272 29.812893 BFGS: 128 14:55:08 -263.145553 30.369038 BFGS: 129 14:55:08 -265.122280 30.821918 BFGS: 130 14:55:08 -267.069189 31.012876 BFGS: 131 14:55:09 -269.011730 31.007692 BFGS: 132 14:55:09 -270.937130 30.759432 BFGS: 133 14:55:10 -272.855172 30.274031 BFGS: 134 14:55:10 -274.745863 29.468934 BFGS: 135 14:55:11 -276.604947 28.313692 BFGS: 136 14:55:11 -278.400303 26.740790 BFGS: 137 14:55:12 -280.116383 24.687779 BFGS: 138 14:55:12 -281.734640 22.135729 BFGS: 139 14:55:12 -283.264029 19.124176 BFGS: 140 14:55:13 -284.736482 18.009999 BFGS: 141 14:55:13 -286.069992 16.218252 BFGS: 142 14:55:14 -287.304014 15.709634 BFGS: 143 14:55:14 -288.571570 17.706982 BFGS: 144 14:55:14 -289.466864 19.397611 BFGS: 145 14:55:15 -290.295142 20.592941 BFGS: 146 14:55:15 -291.008721 21.659481 BFGS: 147 14:55:16 -291.765090 22.120665 BFGS: 148 14:55:16 -292.467144 22.678989 BFGS: 149 14:55:17 -293.231356 22.543458 BFGS: 150 14:55:17 -293.994363 22.205335 BFGS: 151 14:55:18 -294.763928 21.548476 BFGS: 152 14:55:19 -295.530062 20.711427 BFGS: 153 14:55:19 -296.289135 19.763794 BFGS: 154 14:55:20 -297.039862 18.766387 BFGS: 155 14:55:20 -297.783028 18.087307 BFGS: 156 14:55:21 -298.521598 17.666621 BFGS: 157 14:55:21 -299.256890 18.181313 BFGS: 158 14:55:22 -299.990750 18.790430 BFGS: 159 14:55:22 -300.721154 19.163480 BFGS: 160 14:55:23 -301.445398 19.281678 BFGS: 161 14:55:24 -302.172618 19.166294 BFGS: 162 14:55:24 -302.917684 18.937486 BFGS: 163 14:55:25 -303.665554 18.536712 BFGS: 164 14:55:26 -304.410079 17.959138 BFGS: 165 14:55:26 -305.128187 17.149102 BFGS: 166 14:55:26 -305.816788 16.164982 BFGS: 167 14:55:27 -306.454383 14.868413 BFGS: 168 14:55:27 -307.044073 13.639320 BFGS: 169 14:55:28 -307.589045 12.030880 BFGS: 170 14:55:28 -308.078748 13.079372 BFGS: 171 14:55:28 -308.522135 14.138036 BFGS: 172 14:55:29 -308.934276 14.442287 BFGS: 173 14:55:29 -309.321418 14.452014 BFGS: 174 14:55:30 -309.698068 14.109298 BFGS: 175 14:55:30 -310.067465 13.565738 BFGS: 176 14:55:31 -310.436005 12.841854 BFGS: 177 14:55:31 -310.810849 11.995089 BFGS: 178 14:55:31 -311.202529 10.984841 BFGS: 179 14:55:32 -311.625614 9.575002 BFGS: 180 14:55:33 -312.082361 7.346052 BFGS: 181 14:55:33 -312.518460 7.187564 BFGS: 182 14:55:34 -312.913614 7.820734 BFGS: 183 14:55:34 -313.262025 8.576419 BFGS: 184 14:55:35 -313.572074 9.418394 BFGS: 185 14:55:36 -313.852588 10.352412 BFGS: 186 14:55:36 -314.114841 11.341345 BFGS: 187 14:55:36 -314.370151 13.628504 BFGS: 188 14:55:37 -314.613015 15.576152 BFGS: 189 14:55:38 -314.851211 15.115903 BFGS: 190 14:55:38 -315.233897 13.408364 BFGS: 191 14:55:39 -315.623370 12.204810 BFGS: 192 14:55:40 -315.918356 11.834749 BFGS: 193 14:55:41 -316.201849 11.858764 BFGS: 194 14:55:41 -316.474290 11.640987 BFGS: 195 14:55:42 -316.737419 11.534727 BFGS: 196 14:55:42 -317.028760 12.395540 BFGS: 197 14:55:43 -317.309874 14.540245 BFGS: 198 14:55:43 -317.647229 15.733602 BFGS: 199 14:55:44 -318.029076 16.594424 BFGS: 200 14:55:44 -318.491621 16.418985 BFGS: 201 14:55:45 -318.997486 15.408071 BFGS: 202 14:55:46 -319.496099 12.580259 BFGS: 203 14:55:47 -319.866001 10.554476 BFGS: 204 14:55:47 -320.195716 7.968207 BFGS: 205 14:55:48 -320.489189 7.465382 BFGS: 206 14:55:48 -320.730885 6.696179 BFGS: 207 14:55:49 -320.922553 5.737691 BFGS: 208 14:55:49 -321.056801 4.585273 BFGS: 209 14:55:50 -321.132764 3.874208 BFGS: 210 14:55:50 -321.205216 3.311841 BFGS: 211 14:55:51 -321.291676 3.167420 BFGS: 212 14:55:51 -321.347475 2.535180 BFGS: 213 14:55:52 -321.420482 2.450705 BFGS: 214 14:55:52 -321.463565 2.899358 BFGS: 215 14:55:53 -321.510323 3.414406 BFGS: 216 14:55:53 -321.565723 3.519211 BFGS: 217 14:55:54 -321.642811 3.431131 BFGS: 218 14:55:54 -321.747733 3.662803 BFGS: 219 14:55:55 -321.891459 4.614884 BFGS: 220 14:55:55 -322.076444 5.488284 BFGS: 221 14:55:56 -322.269483 6.750996 BFGS: 222 14:55:57 -322.499437 7.196296 BFGS: 223 14:55:57 -322.729974 6.601135 BFGS: 224 14:55:58 -322.936613 6.489683 BFGS: 225 14:55:58 -323.029101 6.706427 BFGS: 226 14:55:59 -323.104329 5.885992 BFGS: 227 14:56:00 -323.165764 6.018529 BFGS: 228 14:56:00 -323.415217 6.038798 BFGS: 229 14:56:01 -323.625543 6.171578 BFGS: 230 14:56:01 -323.830660 6.225353 BFGS: 231 14:56:02 -324.134423 7.738435 BFGS: 232 14:56:02 -324.487936 9.171115 BFGS: 233 14:56:03 -324.867015 10.365620 BFGS: 234 14:56:03 -325.126287 10.900507 BFGS: 235 14:56:04 -325.330894 10.843673 BFGS: 236 14:56:04 -325.517593 10.352066 BFGS: 237 14:56:05 -325.646808 9.627620 BFGS: 238 14:56:06 -325.741317 8.365473 BFGS: 239 14:56:06 -325.782080 7.682462 BFGS: 240 14:56:07 -325.806334 7.007644 BFGS: 241 14:56:08 -325.826806 6.949638 BFGS: 242 14:56:08 -325.870080 6.920825 BFGS: 243 14:56:09 -325.961468 6.895214 BFGS: 244 14:56:10 -326.100277 6.690734 BFGS: 245 14:56:10 -326.289075 5.990988 BFGS: 246 14:56:11 -326.467152 5.032246 BFGS: 247 14:56:11 -326.564563 4.333654 BFGS: 248 14:56:12 -326.618677 4.186779 BFGS: 249 14:56:13 -326.637034 4.305999 BFGS: 250 14:56:13 -326.661772 4.427065 BFGS: 251 14:56:14 -326.687294 4.889642 BFGS: 252 14:56:14 -326.716957 5.086755 BFGS: 253 14:56:15 -326.757440 5.479341 BFGS: 254 14:56:15 -326.841746 5.604855 BFGS: 255 14:56:15 -326.983807 5.868083 BFGS: 256 14:56:16 -327.154000 5.285031 BFGS: 257 14:56:16 -327.366411 4.681582 BFGS: 258 14:56:16 -327.601681 3.695712 BFGS: 259 14:56:17 -327.744514 3.194105 BFGS: 260 14:56:17 -327.768532 2.788055 BFGS: 261 14:56:17 -327.793763 2.247927 BFGS: 262 14:56:18 -327.801648 2.271618 BFGS: 263 14:56:18 -327.804529 2.311984 BFGS: 264 14:56:18 -327.806056 2.340422 BFGS: 265 14:56:19 -327.806984 2.397665 BFGS: 266 14:56:19 -327.807551 2.457241 BFGS: 267 14:56:19 -327.807842 2.530752 BFGS: 268 14:56:20 -327.807984 2.555278 BFGS: 269 14:56:20 -327.808046 2.554542 BFGS: 270 14:56:21 -327.808075 2.545277 BFGS: 271 14:56:21 -327.808085 2.537775 BFGS: 272 14:56:22 -327.808094 2.523312 BFGS: 273 14:56:22 -327.808097 2.518904 BFGS: 274 14:56:23 -327.808118 2.500266 BFGS: 275 14:56:23 -327.808156 2.479257 BFGS: 276 14:56:24 -327.808266 2.440829 BFGS: 277 14:56:24 -327.808540 2.405844 BFGS: 278 14:56:25 -327.809267 2.415547 BFGS: 279 14:56:26 -327.811153 2.435352 BFGS: 280 14:56:26 -327.816099 2.471864 BFGS: 281 14:56:27 -327.828928 2.551771 BFGS: 282 14:56:27 -327.863088 3.352880 BFGS: 283 14:56:27 -327.953882 4.912469 BFGS: 284 14:56:28 -328.146479 7.026657 BFGS: 285 14:56:28 -328.357234 8.470136 BFGS: 286 14:56:29 -328.578809 9.406717 BFGS: 287 14:56:29 -328.803923 9.849026 BFGS: 288 14:56:29 -329.043047 9.707570 BFGS: 289 14:56:30 -329.319219 8.809382 BFGS: 290 14:56:30 -329.648763 6.670376 BFGS: 291 14:56:30 -330.021385 1.412837 BFGS: 292 14:56:31 -330.038316 1.204024 BFGS: 293 14:56:31 -330.053492 0.741662 BFGS: 294 14:56:32 -330.060392 0.164504 BFGS: 295 14:56:32 -330.060777 0.122850 BFGS: 296 14:56:32 -330.061004 0.046913 BFGS: 297 14:56:32 -330.061032 0.020219 BFGS: 298 14:56:32 -330.061035 0.010159 BFGS: 299 14:56:32 -330.061036 0.001728 BFGS: 300 14:56:33 -330.061036 0.000884 BFGS: 301 14:56:33 -330.061036 0.000471 BFGS: 302 14:56:33 -330.061036 0.000156 BFGS: 303 14:56:33 -330.061036 0.000026 BFGS: 304 14:56:33 -330.061036 0.000007 BFGS: 305 14:56:34 -330.061036 0.000002 BFGS: 306 14:56:34 -330.061036 0.000001 BFGS: 307 14:56:35 -330.061036 0.000000 BFGS: 308 14:56:35 -330.061036 0.000000 BFGS: 309 14:56:36 -330.061036 0.000000 BFGS: 310 14:56:36 -330.061036 0.000000 BFGS: 311 14:56:37 -330.061036 0.000000 BFGS: 312 14:56:37 -330.061036 0.000000 Minimization converged after 312 steps. Maximum force component: 6.158096954892929e-09 eV/Angstrom Maximum stress component: 2.548158597524849e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[7.84807889e-34 4.00801267e-01 7.20305046e-34] [2.64977442e-15 8.50104575e-02 5.00000000e-01] [3.48296811e-01 8.36069364e-02 9.46062777e-01] [6.51703189e-01 8.36069364e-02 5.39372227e-02] [4.16352323e-01 3.91638755e-01 5.70347893e-01] [5.83647677e-01 3.91638755e-01 4.29652107e-01] [7.08579259e-01 9.29030747e-02 4.09987536e-01] [2.91420741e-01 9.29030747e-02 5.90012464e-01] [5.35330889e-02 9.01097168e-01 1.81038085e-01] [9.46466911e-01 9.01097168e-01 8.18961915e-01] [5.93102754e-01 5.84372057e-01 2.21422931e-01] [4.06897246e-01 5.84372057e-01 7.78577069e-01]] cellpar = Cell([[6.871240621380575, 1.3218318079970214e-17, -0.8219218962418157], [4.939996214051951e-18, 3.0190498590154724, -2.116438856781534e-17], [-6.920048657351011, -2.4593177814971998e-17, 2.9667761140417506]]) forces = [[-3.72655901e-28 -2.27746480e-10 1.59656687e-27] [ 3.69972621e-27 2.26106608e-09 -1.58507091e-26] [-1.92202938e-09 1.12606233e-09 2.27392967e-09] [ 1.92202938e-09 1.12606233e-09 -2.27392967e-09] [ 1.58286267e-09 5.23382907e-10 1.44396325e-09] [-1.58286267e-09 5.23382907e-10 -1.44396325e-09] [ 1.12810676e-09 -3.81219348e-10 -3.59011929e-09] [-1.12810676e-09 -3.81219348e-10 3.59011929e-09] [ 2.62424819e-09 -1.94831148e-10 -1.42240007e-09] [-2.62424819e-09 -1.94831148e-10 1.42240007e-09] [ 6.15809695e-09 -2.09004905e-09 3.15105255e-09] [-6.15809695e-09 -2.09004905e-09 -3.15105255e-09]] stress = [ 1.49027421e-10 -1.14367943e-10 -2.54815860e-10 -7.74300400e-29 -3.59516451e-11 -2.87491898e-28] energy per atom = -27.505086296614135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0