element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 14:54:25 -50.960090 63.379643 BFGS: 1 14:54:25 -61.252409 32.310935 BFGS: 2 14:54:25 -67.774995 27.996027 BFGS: 3 14:54:25 -73.039872 17.483862 BFGS: 4 14:54:25 -75.348114 12.764185 BFGS: 5 14:54:26 -76.982652 7.991582 BFGS: 6 14:54:26 -77.885886 5.125077 BFGS: 7 14:54:26 -78.424785 3.247054 BFGS: 8 14:54:26 -78.705724 2.378818 BFGS: 9 14:54:26 -78.896681 2.282463 BFGS: 10 14:54:26 -79.073439 2.567297 BFGS: 11 14:54:26 -79.260962 2.829773 BFGS: 12 14:54:26 -79.452958 3.076224 BFGS: 13 14:54:27 -79.650696 3.311478 BFGS: 14 14:54:27 -79.854387 3.541185 BFGS: 15 14:54:27 -80.063518 3.767014 BFGS: 16 14:54:27 -80.277425 3.989754 BFGS: 17 14:54:27 -80.495966 4.218335 BFGS: 18 14:54:27 -80.717902 4.450864 BFGS: 19 14:54:27 -80.942297 4.667719 BFGS: 20 14:54:28 -81.169038 4.881595 BFGS: 21 14:54:28 -81.397830 5.091632 BFGS: 22 14:54:28 -81.628599 5.298268 BFGS: 23 14:54:28 -81.860866 5.497734 BFGS: 24 14:54:28 -82.094521 5.695577 BFGS: 25 14:54:28 -82.328933 5.931748 BFGS: 26 14:54:28 -82.563655 6.304345 BFGS: 27 14:54:28 -82.798403 6.660132 BFGS: 28 14:54:29 -83.032030 7.001315 BFGS: 29 14:54:29 -83.264180 7.317143 BFGS: 30 14:54:29 -83.494021 7.599792 BFGS: 31 14:54:29 -83.720686 7.857155 BFGS: 32 14:54:29 -83.943254 8.093399 BFGS: 33 14:54:29 -84.161062 8.300554 BFGS: 34 14:54:29 -84.373863 8.472468 BFGS: 35 14:54:30 -84.581411 8.620316 BFGS: 36 14:54:30 -84.784290 8.738749 BFGS: 37 14:54:30 -84.983425 8.828928 BFGS: 38 14:54:30 -85.181421 8.892484 BFGS: 39 14:54:30 -85.379272 8.931957 BFGS: 40 14:54:30 -85.579728 8.949430 BFGS: 41 14:54:31 -85.784828 8.947650 BFGS: 42 14:54:31 -85.996366 8.923174 BFGS: 43 14:54:31 -86.215538 8.878987 BFGS: 44 14:54:31 -86.441269 8.834345 BFGS: 45 14:54:31 -86.674440 8.780338 BFGS: 46 14:54:31 -86.914277 8.715460 BFGS: 47 14:54:32 -87.159732 8.648557 BFGS: 48 14:54:32 -87.409544 8.577717 BFGS: 49 14:54:32 -87.663425 8.504341 BFGS: 50 14:54:32 -87.919152 8.429650 BFGS: 51 14:54:32 -88.175509 8.354673 BFGS: 52 14:54:32 -88.432344 8.280149 BFGS: 53 14:54:33 -88.688997 8.206621 BFGS: 54 14:54:33 -88.943523 8.125649 BFGS: 55 14:54:33 -89.196903 8.055820 BFGS: 56 14:54:33 -89.447835 7.987203 BFGS: 57 14:54:33 -89.697346 7.917328 BFGS: 58 14:54:33 -89.946627 7.847816 BFGS: 59 14:54:34 -90.194885 7.778016 BFGS: 60 14:54:34 -90.443365 7.707471 BFGS: 61 14:54:34 -90.691928 7.635117 BFGS: 62 14:54:34 -90.941915 7.555544 BFGS: 63 14:54:34 -91.195156 7.475358 BFGS: 64 14:54:34 -91.451315 7.404727 BFGS: 65 14:54:34 -91.710589 7.325281 BFGS: 66 14:54:35 -91.972735 7.244199 BFGS: 67 14:54:35 -92.239097 7.161538 BFGS: 68 14:54:35 -92.509165 7.074072 BFGS: 69 14:54:35 -92.783639 6.987926 BFGS: 70 14:54:35 -93.060326 7.246148 BFGS: 71 14:54:35 -93.340783 7.725413 BFGS: 72 14:54:35 -93.626359 8.223727 BFGS: 73 14:54:36 -93.915184 8.738051 BFGS: 74 14:54:36 -94.207333 9.271546 BFGS: 75 14:54:36 -94.504972 9.823084 BFGS: 76 14:54:36 -94.805253 10.402613 BFGS: 77 14:54:36 -95.109015 11.002243 BFGS: 78 14:54:36 -95.414733 11.624961 BFGS: 79 14:54:37 -95.722402 12.269129 BFGS: 80 14:54:37 -96.031322 12.938277 BFGS: 81 14:54:37 -96.343507 13.626356 BFGS: 82 14:54:37 -96.655654 14.343150 BFGS: 83 14:54:38 -96.969164 15.080474 BFGS: 84 14:54:38 -97.283116 15.838622 BFGS: 85 14:54:38 -97.597590 16.614706 BFGS: 86 14:54:38 -97.911449 17.409859 BFGS: 87 14:54:39 -98.224787 18.224966 BFGS: 88 14:54:39 -98.538187 19.062653 BFGS: 89 14:54:39 -98.849006 19.905575 BFGS: 90 14:54:39 -99.155716 20.762624 BFGS: 91 14:54:40 -99.460824 21.644077 BFGS: 92 14:54:40 -99.765526 22.547529 BFGS: 93 14:54:40 -100.070746 23.469382 BFGS: 94 14:54:41 -100.378815 24.396579 BFGS: 95 14:54:41 -100.688352 25.335124 BFGS: 96 14:54:41 -101.000119 26.268336 BFGS: 97 14:54:42 -101.316561 27.196934 BFGS: 98 14:54:42 -101.633693 28.118630 BFGS: 99 14:54:42 -101.954850 29.029072 BFGS: 100 14:54:43 -102.280503 29.907965 BFGS: 101 14:54:43 -102.609242 30.789619 BFGS: 102 14:54:43 -102.942051 31.633805 BFGS: 103 14:54:44 -103.281090 32.475690 BFGS: 104 14:54:44 -103.624504 33.294046 BFGS: 105 14:54:44 -103.976550 34.103486 BFGS: 106 14:54:44 -104.334832 34.897543 BFGS: 107 14:54:45 -104.701687 35.690663 BFGS: 108 14:54:45 -105.074065 36.480684 BFGS: 109 14:54:45 -105.455651 37.269865 BFGS: 110 14:54:46 -105.841919 38.073844 BFGS: 111 14:54:46 -106.235777 38.888045 BFGS: 112 14:54:47 -106.637505 39.699384 BFGS: 113 14:54:47 -107.047934 40.513630 BFGS: 114 14:54:47 -107.465648 41.342469 BFGS: 115 14:54:47 -107.886848 42.198215 BFGS: 116 14:54:48 -108.318057 43.048026 BFGS: 117 14:54:48 -108.756139 43.914653 BFGS: 118 14:54:49 -109.195964 44.816175 BFGS: 119 14:54:49 -109.650229 45.693738 BFGS: 120 14:54:49 -110.107847 46.605976 BFGS: 121 14:54:50 -110.575232 47.526051 BFGS: 122 14:54:50 -111.051171 48.447665 BFGS: 123 14:54:50 -111.532535 49.410021 BFGS: 124 14:54:51 -112.027226 50.346976 BFGS: 125 14:54:51 -112.529528 51.323133 BFGS: 126 14:54:52 -113.038807 52.304511 BFGS: 127 14:54:52 -113.559574 53.302010 BFGS: 128 14:54:52 -114.091100 54.284866 BFGS: 129 14:54:53 -114.637350 55.272233 BFGS: 130 14:54:53 -115.190416 56.249693 BFGS: 131 14:54:53 -115.767611 57.193878 BFGS: 132 14:54:54 -116.345308 58.149671 BFGS: 133 14:54:54 -116.965573 58.946112 BFGS: 134 14:54:54 -117.577005 59.830271 BFGS: 135 14:54:54 -118.248894 60.428430 BFGS: 136 14:54:55 -118.913786 61.113779 BFGS: 137 14:54:55 -119.648468 61.451261 BFGS: 138 14:54:56 -120.380973 62.125042 BFGS: 139 14:54:56 -121.193419 63.833436 BFGS: 140 14:54:57 -122.010788 65.278795 BFGS: 141 14:54:57 -122.929585 66.737415 BFGS: 142 14:54:57 -123.810612 67.926427 BFGS: 143 14:54:58 -124.807687 69.034074 BFGS: 144 14:54:58 -125.747075 69.971256 BFGS: 145 14:54:58 -126.784409 70.729498 BFGS: 146 14:54:59 -127.773147 71.442071 BFGS: 147 14:54:59 -128.817733 71.970405 BFGS: 148 14:55:00 -129.841686 72.493033 BFGS: 149 14:55:00 -130.888252 72.876027 BFGS: 150 14:55:01 -131.928569 73.242805 BFGS: 151 14:55:01 -132.973030 73.530098 BFGS: 152 14:55:01 -134.019371 73.794565 BFGS: 153 14:55:02 -135.068346 73.993337 BFGS: 154 14:55:02 -136.120750 74.166543 BFGS: 155 14:55:03 -137.176960 74.293550 BFGS: 156 14:55:03 -138.237395 74.381951 BFGS: 157 14:55:04 -139.300450 74.426478 BFGS: 158 14:55:04 -140.369122 74.440797 BFGS: 159 14:55:04 -141.441164 74.411639 BFGS: 160 14:55:05 -142.518428 74.357140 BFGS: 161 14:55:05 -143.598988 74.261464 BFGS: 162 14:55:05 -144.684632 74.143158 BFGS: 163 14:55:05 -145.773557 73.986390 BFGS: 164 14:55:06 -146.866419 73.810252 BFGS: 165 14:55:06 -147.962009 73.831795 BFGS: 166 14:55:07 -149.058609 74.732456 BFGS: 167 14:55:07 -150.156809 75.578543 BFGS: 168 14:55:08 -151.254707 76.367731 BFGS: 169 14:55:08 -152.353288 77.107446 BFGS: 170 14:55:08 -153.450313 77.785550 BFGS: 171 14:55:09 -154.545320 78.394505 BFGS: 172 14:55:09 -155.643138 78.939498 BFGS: 173 14:55:10 -156.751098 79.418342 BFGS: 174 14:55:10 -157.856230 79.831833 BFGS: 175 14:55:10 -158.957996 80.148993 BFGS: 176 14:55:11 -159.969616 80.418187 BFGS: 177 14:55:12 -161.076740 80.550155 BFGS: 178 14:55:12 -162.206846 80.539716 BFGS: 179 14:55:13 -163.343618 80.377470 BFGS: 180 14:55:13 -164.508346 80.035240 BFGS: 181 14:55:14 -165.748064 79.475992 BFGS: 182 14:55:14 -167.104561 78.714993 BFGS: 183 14:55:14 -168.560469 77.766084 BFGS: 184 14:55:15 -170.112916 76.635060 BFGS: 185 14:55:15 -171.755111 75.348768 BFGS: 186 14:55:16 -173.483010 73.940066 BFGS: 187 14:55:16 -175.291779 72.405465 BFGS: 188 14:55:17 -177.178055 70.789531 BFGS: 189 14:55:17 -179.140815 69.092110 BFGS: 190 14:55:18 -181.176768 67.320922 BFGS: 191 14:55:18 -183.283301 65.490361 BFGS: 192 14:55:19 -185.457615 63.622642 BFGS: 193 14:55:19 -187.697251 61.712073 BFGS: 194 14:55:20 -189.999207 60.806027 BFGS: 195 14:55:20 -192.363451 60.363280 BFGS: 196 14:55:21 -194.785428 59.969214 BFGS: 197 14:55:21 -197.261857 59.640940 BFGS: 198 14:55:22 -199.786147 59.359623 BFGS: 199 14:55:22 -202.351966 59.220580 BFGS: 200 14:55:23 -204.939657 59.133419 BFGS: 201 14:55:23 -207.536700 59.189090 BFGS: 202 14:55:24 -210.106762 59.398357 BFGS: 203 14:55:24 -212.997457 59.742594 BFGS: 204 14:55:25 -215.128577 60.158562 BFGS: 205 14:55:25 -217.217285 60.817965 BFGS: 206 14:55:26 -219.241711 61.664348 BFGS: 207 14:55:27 -221.279569 62.742810 BFGS: 208 14:55:27 -223.334726 64.078272 BFGS: 209 14:55:28 -225.443185 65.663898 BFGS: 210 14:55:28 -227.396035 67.243416 BFGS: 211 14:55:28 -229.118407 68.718973 BFGS: 212 14:55:29 -230.640066 69.828168 BFGS: 213 14:55:30 -231.998759 70.737168 BFGS: 214 14:55:30 -233.228535 71.392020 BFGS: 215 14:55:31 -234.360556 71.878553 BFGS: 216 14:55:31 -235.420985 72.174682 BFGS: 217 14:55:32 -236.432476 72.357458 BFGS: 218 14:55:32 -237.409693 72.464832 BFGS: 219 14:55:33 -238.362209 72.484229 BFGS: 220 14:55:33 -239.296455 72.463635 BFGS: 221 14:55:34 -240.220592 72.379427 BFGS: 222 14:55:34 -241.136581 72.283700 BFGS: 223 14:55:35 -242.045318 72.180378 BFGS: 224 14:55:35 -242.946587 72.049300 BFGS: 225 14:55:36 -243.841898 71.919676 BFGS: 226 14:55:37 -244.732546 71.810892 BFGS: 227 14:55:37 -245.618178 71.655675 BFGS: 228 14:55:38 -246.500881 71.517432 BFGS: 229 14:55:38 -247.382406 71.398993 BFGS: 230 14:55:39 -248.264579 71.244261 BFGS: 231 14:55:40 -249.153812 71.121236 BFGS: 232 14:55:40 -250.057284 71.008574 BFGS: 233 14:55:41 -250.979513 70.913137 BFGS: 234 14:55:42 -251.942614 70.856264 BFGS: 235 14:55:42 -252.951934 70.803349 BFGS: 236 14:55:43 -254.016779 70.793381 BFGS: 237 14:55:43 -255.152293 70.786709 BFGS: 238 14:55:43 -256.370341 70.852054 BFGS: 239 14:55:44 -257.677606 70.951069 BFGS: 240 14:55:44 -259.084364 71.099304 BFGS: 241 14:55:45 -260.594905 71.296444 BFGS: 242 14:55:45 -262.214257 71.488657 BFGS: 243 14:55:46 -263.946151 71.720335 BFGS: 244 14:55:46 -265.792336 71.939629 BFGS: 245 14:55:47 -267.752543 72.187047 BFGS: 246 14:55:47 -269.823069 72.431473 BFGS: 247 14:55:48 -271.992422 72.544615 BFGS: 248 14:55:49 -274.261060 72.603895 BFGS: 249 14:55:49 -276.597397 72.534298 BFGS: 250 14:55:50 -278.998537 72.385364 BFGS: 251 14:55:51 -281.366016 72.044710 BFGS: 252 14:55:51 -283.665846 71.578779 BFGS: 253 14:55:52 -285.900467 70.966466 BFGS: 254 14:55:53 -288.060066 70.182273 BFGS: 255 14:55:53 -290.130417 69.195985 BFGS: 256 14:55:54 -292.107333 68.101573 BFGS: 257 14:55:55 -293.998181 66.830198 BFGS: 258 14:55:55 -295.805665 65.462715 BFGS: 259 14:55:56 -297.537854 63.881699 BFGS: 260 14:55:57 -299.197356 62.150902 BFGS: 261 14:55:57 -300.787834 60.274309 BFGS: 262 14:55:57 -302.313831 58.248067 BFGS: 263 14:55:58 -303.776240 56.094249 BFGS: 264 14:55:58 -305.174501 53.749651 BFGS: 265 14:55:59 -306.506744 51.284788 BFGS: 266 14:55:59 -307.772706 48.690834 BFGS: 267 14:56:00 -308.971803 46.008822 BFGS: 268 14:56:00 -310.105945 43.227070 BFGS: 269 14:56:01 -311.174177 40.383080 BFGS: 270 14:56:02 -312.175858 37.503646 BFGS: 271 14:56:02 -313.112202 34.593172 BFGS: 272 14:56:03 -313.981626 31.640610 BFGS: 273 14:56:04 -314.784693 28.719379 BFGS: 274 14:56:04 -315.523051 25.806919 BFGS: 275 14:56:05 -316.197331 22.949380 BFGS: 276 14:56:05 -316.809418 20.158006 BFGS: 277 14:56:06 -317.360859 18.672820 BFGS: 278 14:56:07 -317.855492 17.659137 BFGS: 279 14:56:07 -318.296796 16.611372 BFGS: 280 14:56:08 -318.688906 15.524859 BFGS: 281 14:56:09 -319.038999 14.406421 BFGS: 282 14:56:10 -319.353831 13.267546 BFGS: 283 14:56:10 -319.643636 12.090437 BFGS: 284 14:56:11 -319.917281 11.075189 BFGS: 285 14:56:12 -320.187921 10.935801 BFGS: 286 14:56:12 -320.467612 10.760430 BFGS: 287 14:56:13 -320.773448 10.503092 BFGS: 288 14:56:13 -321.121159 10.168119 BFGS: 289 14:56:14 -321.536504 9.691538 BFGS: 290 14:56:15 -322.009091 8.953339 BFGS: 291 14:56:15 -322.425085 8.194002 BFGS: 292 14:56:16 -322.805754 7.350634 BFGS: 293 14:56:16 -323.141587 6.515300 BFGS: 294 14:56:17 -323.436012 5.574879 BFGS: 295 14:56:18 -323.673599 5.599353 BFGS: 296 14:56:18 -323.867969 6.773374 BFGS: 297 14:56:19 -324.011470 7.174425 BFGS: 298 14:56:19 -324.113890 8.126463 BFGS: 299 14:56:20 -324.161680 7.272499 BFGS: 300 14:56:20 -324.235530 7.469204 BFGS: 301 14:56:21 -324.296903 7.543924 BFGS: 302 14:56:21 -324.354042 7.231291 BFGS: 303 14:56:22 -324.403684 6.174920 BFGS: 304 14:56:23 -324.428884 5.250855 BFGS: 305 14:56:23 -324.437143 5.119554 BFGS: 306 14:56:24 -324.439574 5.060379 BFGS: 307 14:56:25 -324.442608 5.023695 BFGS: 308 14:56:25 -324.449602 5.005593 BFGS: 309 14:56:26 -324.467201 5.053854 BFGS: 310 14:56:27 -324.511587 5.299534 BFGS: 311 14:56:28 -324.619920 6.015565 BFGS: 312 14:56:28 -324.861252 7.436162 BFGS: 313 14:56:29 -325.292402 9.120885 BFGS: 314 14:56:29 -325.808709 10.111097 BFGS: 315 14:56:30 -326.348713 10.463248 BFGS: 316 14:56:30 -326.865394 10.445760 BFGS: 317 14:56:31 -327.325061 10.292518 BFGS: 318 14:56:32 -327.724654 11.602824 BFGS: 319 14:56:32 -328.098259 12.319625 BFGS: 320 14:56:33 -328.445478 12.115323 BFGS: 321 14:56:33 -328.780454 11.217271 BFGS: 322 14:56:34 -329.103594 9.814900 BFGS: 323 14:56:35 -329.399927 8.065478 BFGS: 324 14:56:35 -329.650623 6.148307 BFGS: 325 14:56:36 -329.844259 4.096826 BFGS: 326 14:56:36 -329.968297 1.998516 BFGS: 327 14:56:37 -330.011695 0.212537 BFGS: 328 14:56:37 -330.012108 0.111166 BFGS: 329 14:56:38 -330.012193 0.030613 BFGS: 330 14:56:38 -330.012197 0.015754 BFGS: 331 14:56:39 -330.012198 0.003714 BFGS: 332 14:56:39 -330.012198 0.001578 BFGS: 333 14:56:39 -330.012198 0.000047 BFGS: 334 14:56:40 -330.012198 0.000007 BFGS: 335 14:56:40 -330.012198 0.000001 BFGS: 336 14:56:40 -330.012198 0.000000 BFGS: 337 14:56:41 -330.012198 0.000000 BFGS: 338 14:56:41 -330.012198 0.000000 BFGS: 339 14:56:41 -330.012198 0.000000 BFGS: 340 14:56:41 -330.012198 0.000000 Minimization converged after 340 steps. Maximum force component: 7.011230818414638e-09 eV/Angstrom Maximum stress component: 1.4836205759229122e-09 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 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.26884428e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.88889873e-32 5.00000000e-01 9.07286545e-33] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [1.00000000e+00 1.29743262e-01 2.50000000e-01] [1.00000000e+00 8.70256738e-01 7.50000000e-01] [7.56846764e-01 2.45612527e-01 5.06846764e-01] [2.43153236e-01 2.45612527e-01 9.93153236e-01] [2.43153236e-01 7.54387473e-01 4.93153236e-01] [7.56846764e-01 7.54387473e-01 6.84676418e-03]] cellpar = Cell([[5.791354458532942, -2.9461445451692116e-17, 1.496136926350287], [1.8397392656917495e-17, 3.179281224160614, -3.9251816580423915e-17], [-11.111514491563424, 1.745026969904699e-17, -0.493081128913583]]) 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] [-1.19784450e-26 -2.09424949e-09 2.58620982e-26] [ 1.19784450e-26 2.09424949e-09 -2.58620982e-26] [ 3.79030527e-09 -6.02588949e-09 -7.01123082e-09] [-3.79030527e-09 -6.02588949e-09 7.01123082e-09] [-3.79030527e-09 6.02588949e-09 7.01123082e-09] [ 3.79030527e-09 6.02588949e-09 -7.01123082e-09]] stress = [ 7.92625418e-10 1.48362058e-09 3.70694038e-10 5.22547251e-27 -2.95592416e-10 -4.13320836e-27] energy per atom = -27.501016516010704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_13_abce_g, while relaxed is A2B_oP12_51_abcf_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.