element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 13:58:12 -72.514258 33.581236 BFGS: 1 13:58:12 -78.164153 18.500440 BFGS: 2 13:58:12 -82.040500 22.329205 BFGS: 3 13:58:12 -84.938693 16.550954 BFGS: 4 13:58:12 -86.977993 10.004795 BFGS: 5 13:58:13 -88.668076 9.841182 BFGS: 6 13:58:13 -89.698927 6.503253 BFGS: 7 13:58:13 -90.478903 4.574765 BFGS: 8 13:58:13 -91.267903 5.417051 BFGS: 9 13:58:13 -91.967837 5.986250 BFGS: 10 13:58:13 -92.631792 6.419920 BFGS: 11 13:58:13 -93.282776 6.814996 BFGS: 12 13:58:13 -93.929679 7.162022 BFGS: 13 13:58:13 -94.576838 7.481032 BFGS: 14 13:58:13 -95.226542 7.787222 BFGS: 15 13:58:13 -95.876914 8.087799 BFGS: 16 13:58:13 -96.525806 8.379535 BFGS: 17 13:58:13 -97.147334 8.685588 BFGS: 18 13:58:13 -97.757494 8.925120 BFGS: 19 13:58:13 -98.379324 9.104226 BFGS: 20 13:58:13 -98.983582 9.261188 BFGS: 21 13:58:13 -99.576496 9.395852 BFGS: 22 13:58:13 -100.164623 9.533397 BFGS: 23 13:58:13 -100.750718 9.680838 BFGS: 24 13:58:13 -101.347372 9.895117 BFGS: 25 13:58:13 -101.973886 10.668751 BFGS: 26 13:58:13 -102.867418 10.028830 BFGS: 27 13:58:13 -103.727104 10.104915 BFGS: 28 13:58:13 -104.579256 10.158912 BFGS: 29 13:58:13 -105.411599 10.116739 BFGS: 30 13:58:13 -106.535600 10.357300 BFGS: 31 13:58:13 -107.656546 10.602868 BFGS: 32 13:58:13 -108.794645 10.868960 BFGS: 33 13:58:13 -109.973252 11.146820 BFGS: 34 13:58:13 -111.217887 11.448215 BFGS: 35 13:58:13 -112.538551 11.755805 BFGS: 36 13:58:14 -113.939200 12.088573 BFGS: 37 13:58:14 -115.420621 12.420242 BFGS: 38 13:58:14 -116.991514 12.770045 BFGS: 39 13:58:14 -118.658297 13.140132 BFGS: 40 13:58:14 -120.433353 13.525197 BFGS: 41 13:58:14 -122.330552 13.938510 BFGS: 42 13:58:14 -124.365355 14.377218 BFGS: 43 13:58:14 -126.555781 14.851669 BFGS: 44 13:58:14 -128.902721 15.360256 BFGS: 45 13:58:14 -131.345641 15.879739 BFGS: 46 13:58:14 -133.903800 16.448298 BFGS: 47 13:58:14 -136.604778 17.023790 BFGS: 48 13:58:14 -139.469935 17.614920 BFGS: 49 13:58:14 -142.506658 18.230828 BFGS: 50 13:58:14 -145.711059 18.828663 BFGS: 51 13:58:14 -148.993014 19.364438 BFGS: 52 13:58:14 -152.203643 19.766659 BFGS: 53 13:58:14 -155.482644 20.080320 BFGS: 54 13:58:14 -158.749521 20.109673 BFGS: 55 13:58:14 -161.683422 19.647561 BFGS: 56 13:58:14 -164.915901 20.098030 BFGS: 57 13:58:15 -168.117447 20.499446 BFGS: 58 13:58:15 -171.048707 20.631295 BFGS: 59 13:58:15 -174.170783 20.304166 BFGS: 60 13:58:15 -177.108511 19.986039 BFGS: 61 13:58:15 -179.891877 19.597034 BFGS: 62 13:58:15 -182.577782 19.167904 BFGS: 63 13:58:15 -185.102197 19.137163 BFGS: 64 13:58:15 -187.485463 19.432981 BFGS: 65 13:58:15 -189.717234 19.629792 BFGS: 66 13:58:15 -191.799707 19.774927 BFGS: 67 13:58:15 -193.740805 19.871216 BFGS: 68 13:58:15 -195.574747 19.997007 BFGS: 69 13:58:15 -197.313857 20.143949 BFGS: 70 13:58:16 -198.981491 20.349518 BFGS: 71 13:58:16 -200.578520 20.539186 BFGS: 72 13:58:16 -202.153704 20.756451 BFGS: 73 13:58:16 -203.722027 20.987981 BFGS: 74 13:58:16 -205.280458 21.209163 BFGS: 75 13:58:16 -206.782735 21.408862 BFGS: 76 13:58:16 -208.293330 21.592360 BFGS: 77 13:58:16 -209.803400 21.743106 BFGS: 78 13:58:16 -211.297996 21.863094 BFGS: 79 13:58:17 -212.760179 21.922379 BFGS: 80 13:58:17 -214.204319 21.963721 BFGS: 81 13:58:17 -215.640416 22.032178 BFGS: 82 13:58:17 -217.045408 22.096631 BFGS: 83 13:58:17 -218.413529 22.156648 BFGS: 84 13:58:17 -219.733060 22.157440 BFGS: 85 13:58:17 -221.035020 22.175872 BFGS: 86 13:58:17 -222.307212 22.138142 BFGS: 87 13:58:17 -223.663838 23.377596 BFGS: 88 13:58:18 -224.990528 24.947328 BFGS: 89 13:58:18 -226.278275 27.336217 BFGS: 90 13:58:18 -227.567620 29.729141 BFGS: 91 13:58:18 -228.852603 32.467903 BFGS: 92 13:58:18 -230.128730 34.895572 BFGS: 93 13:58:18 -231.423591 37.706953 BFGS: 94 13:58:19 -232.747228 40.422516 BFGS: 95 13:58:19 -234.115985 43.453861 BFGS: 96 13:58:19 -235.521853 46.515903 BFGS: 97 13:58:19 -236.946258 49.419963 BFGS: 98 13:58:19 -238.362214 52.331616 BFGS: 99 13:58:19 -239.744767 54.591953 BFGS: 100 13:58:19 -241.126891 57.285501 BFGS: 101 13:58:19 -242.513826 59.453765 BFGS: 102 13:58:19 -243.954302 62.418612 BFGS: 103 13:58:20 -245.452255 65.073128 BFGS: 104 13:58:20 -247.009400 68.343802 BFGS: 105 13:58:20 -248.585165 71.007024 BFGS: 106 13:58:20 -250.176181 74.008082 BFGS: 107 13:58:20 -251.800027 76.811186 BFGS: 108 13:58:20 -253.476806 80.047762 BFGS: 109 13:58:20 -255.180385 83.235065 BFGS: 110 13:58:20 -256.959095 86.732931 BFGS: 111 13:58:21 -258.738203 90.746729 BFGS: 112 13:58:21 -260.608934 94.777668 BFGS: 113 13:58:21 -262.449636 99.118727 BFGS: 114 13:58:21 -264.372750 103.500419 BFGS: 115 13:58:21 -266.018441 103.813179 BFGS: 116 13:58:21 -267.616705 104.428790 BFGS: 117 13:58:21 -269.210451 101.180954 BFGS: 118 13:58:21 -270.952578 94.159142 BFGS: 119 13:58:21 -273.098930 85.535301 BFGS: 120 13:58:21 -275.648075 64.318630 BFGS: 121 13:58:21 -279.093297 51.334505 BFGS: 122 13:58:21 -282.531466 47.545865 BFGS: 123 13:58:21 -285.675747 41.482398 BFGS: 124 13:58:21 -288.350154 40.482525 BFGS: 125 13:58:21 -291.139959 36.246612 BFGS: 126 13:58:21 -293.753075 35.081753 BFGS: 127 13:58:21 -295.859249 33.904321 BFGS: 128 13:58:22 -297.766993 31.206171 BFGS: 129 13:58:22 -299.313632 28.955913 BFGS: 130 13:58:22 -300.696796 26.343460 BFGS: 131 13:58:22 -301.879728 24.812111 BFGS: 132 13:58:22 -302.916857 22.713768 BFGS: 133 13:58:22 -303.797546 21.132882 BFGS: 134 13:58:22 -304.562200 19.042692 BFGS: 135 13:58:22 -305.214458 17.555683 BFGS: 136 13:58:22 -305.790411 15.738591 BFGS: 137 13:58:22 -306.299870 14.435190 BFGS: 138 13:58:22 -306.769753 15.119348 BFGS: 139 13:58:22 -307.207832 15.949609 BFGS: 140 13:58:22 -307.631160 16.828231 BFGS: 141 13:58:22 -308.043351 17.579775 BFGS: 142 13:58:22 -308.452507 18.287047 BFGS: 143 13:58:22 -308.860366 18.834489 BFGS: 144 13:58:22 -309.271928 19.195235 BFGS: 145 13:58:23 -309.689185 19.340935 BFGS: 146 13:58:23 -310.117493 19.235326 BFGS: 147 13:58:23 -310.563638 18.821211 BFGS: 148 13:58:23 -311.034283 18.140865 BFGS: 149 13:58:23 -311.538044 17.120942 BFGS: 150 13:58:23 -312.081899 15.850015 BFGS: 151 13:58:23 -312.668680 14.202605 BFGS: 152 13:58:23 -313.301676 12.255555 BFGS: 153 13:58:23 -313.977929 11.975297 BFGS: 154 13:58:23 -314.697729 12.263836 BFGS: 155 13:58:23 -315.454288 12.536595 BFGS: 156 13:58:23 -316.257494 13.537587 BFGS: 157 13:58:23 -317.100703 14.826279 BFGS: 158 13:58:23 -317.999443 16.218011 BFGS: 159 13:58:23 -318.926909 17.104519 BFGS: 160 13:58:23 -319.888166 18.006642 BFGS: 161 13:58:23 -320.953350 16.966224 BFGS: 162 13:58:24 -322.136568 15.926756 BFGS: 163 13:58:24 -322.984114 16.039831 BFGS: 164 13:58:24 -323.576026 16.932719 BFGS: 165 13:58:24 -324.089145 9.882128 BFGS: 166 13:58:24 -324.454754 6.659969 BFGS: 167 13:58:24 -324.730496 6.041108 BFGS: 168 13:58:24 -324.995453 7.738445 BFGS: 169 13:58:24 -325.266407 9.819053 BFGS: 170 13:58:24 -325.544721 11.721850 BFGS: 171 13:58:24 -325.828782 13.584354 BFGS: 172 13:58:24 -326.115660 15.469939 BFGS: 173 13:58:25 -326.403500 17.368297 BFGS: 174 13:58:25 -326.689476 19.189470 BFGS: 175 13:58:25 -326.970548 20.862165 BFGS: 176 13:58:25 -327.244774 22.174749 BFGS: 177 13:58:25 -327.515724 22.943095 BFGS: 178 13:58:25 -327.790470 23.028190 BFGS: 179 13:58:25 -328.072078 22.565584 BFGS: 180 13:58:25 -328.354241 21.862729 BFGS: 181 13:58:25 -328.631256 22.290322 BFGS: 182 13:58:25 -328.901807 23.133280 BFGS: 183 13:58:25 -329.166923 23.745254 BFGS: 184 13:58:25 -329.433419 24.157757 BFGS: 185 13:58:26 -329.702268 24.386217 BFGS: 186 13:58:26 -329.982620 24.473109 BFGS: 187 13:58:26 -330.275884 24.396566 BFGS: 188 13:58:26 -330.596935 24.126226 BFGS: 189 13:58:26 -330.954687 23.549024 BFGS: 190 13:58:26 -331.392876 22.435193 BFGS: 191 13:58:26 -331.927447 20.609535 BFGS: 192 13:58:26 -332.688850 20.241863 BFGS: 193 13:58:26 -333.379031 20.731205 BFGS: 194 13:58:26 -334.268297 15.897498 BFGS: 195 13:58:26 -335.038663 13.288746 BFGS: 196 13:58:26 -335.574841 14.802104 BFGS: 197 13:58:26 -336.068692 16.187317 BFGS: 198 13:58:26 -336.425233 16.915490 BFGS: 199 13:58:26 -336.760265 17.776108 BFGS: 200 13:58:26 -337.068803 18.354751 BFGS: 201 13:58:26 -337.371277 18.895404 BFGS: 202 13:58:27 -337.664356 19.149691 BFGS: 203 13:58:27 -337.954133 19.268844 BFGS: 204 13:58:27 -338.239185 19.023389 BFGS: 205 13:58:27 -338.526757 18.566730 BFGS: 206 13:58:27 -338.824422 17.740379 BFGS: 207 13:58:27 -339.151729 16.399033 BFGS: 208 13:58:27 -339.544632 13.348562 BFGS: 209 13:58:27 -339.857075 10.541693 BFGS: 210 13:58:27 -340.045646 6.913845 BFGS: 211 13:58:27 -340.176874 8.364776 BFGS: 212 13:58:27 -340.250428 9.647861 BFGS: 213 13:58:27 -340.307875 11.751810 BFGS: 214 13:58:27 -340.377677 11.967844 BFGS: 215 13:58:27 -340.502687 11.824900 BFGS: 216 13:58:27 -340.636996 10.363610 BFGS: 217 13:58:28 -340.841165 8.278171 BFGS: 218 13:58:28 -341.104422 6.015303 BFGS: 219 13:58:28 -341.380717 5.962478 BFGS: 220 13:58:28 -341.653953 5.367688 BFGS: 221 13:58:28 -341.943000 4.379322 BFGS: 222 13:58:28 -342.163643 3.514082 BFGS: 223 13:58:28 -342.344124 2.851422 BFGS: 224 13:58:28 -342.485925 2.310810 BFGS: 225 13:58:28 -342.591729 2.534869 BFGS: 226 13:58:28 -342.664774 2.954597 BFGS: 227 13:58:28 -342.706268 3.299559 BFGS: 228 13:58:28 -342.734551 2.692011 BFGS: 229 13:58:28 -342.750529 2.682346 BFGS: 230 13:58:28 -342.755523 2.244700 BFGS: 231 13:58:29 -342.756552 2.187702 BFGS: 232 13:58:29 -342.756940 2.137338 BFGS: 233 13:58:29 -342.757258 2.101522 BFGS: 234 13:58:29 -342.757481 2.090639 BFGS: 235 13:58:29 -342.757871 2.103385 BFGS: 236 13:58:29 -342.758341 2.107320 BFGS: 237 13:58:29 -342.759493 2.136615 BFGS: 238 13:58:29 -342.760767 2.132437 BFGS: 239 13:58:29 -342.762223 2.067485 BFGS: 240 13:58:29 -342.763776 1.903164 BFGS: 241 13:58:29 -342.764775 1.759537 BFGS: 242 13:58:29 -342.765217 1.664471 BFGS: 243 13:58:30 -342.765425 1.654815 BFGS: 244 13:58:30 -342.765560 1.654190 BFGS: 245 13:58:30 -342.765637 1.683582 BFGS: 246 13:58:30 -342.765690 1.709326 BFGS: 247 13:58:30 -342.765713 1.726868 BFGS: 248 13:58:30 -342.765731 1.756386 BFGS: 249 13:58:30 -342.765732 1.758662 BFGS: 250 13:58:30 -342.765732 1.758643 BFGS: 251 13:58:30 -342.765732 1.758824 BFGS: 252 13:58:30 -342.765732 1.758326 BFGS: 253 13:58:30 -342.765732 1.758195 BFGS: 254 13:58:30 -342.765733 1.757662 BFGS: 255 13:58:31 -342.765733 1.757288 BFGS: 256 13:58:31 -342.765733 1.756562 BFGS: 257 13:58:31 -342.765733 1.755597 BFGS: 258 13:58:31 -342.765733 1.754026 BFGS: 259 13:58:31 -342.765733 1.751820 BFGS: 260 13:58:31 -342.765735 1.748548 BFGS: 261 13:58:31 -342.765737 1.743792 BFGS: 262 13:58:31 -342.765744 1.736607 BFGS: 263 13:58:31 -342.765761 1.725731 BFGS: 264 13:58:31 -342.765804 1.708936 BFGS: 265 13:58:31 -342.765918 1.683022 BFGS: 266 13:58:32 -342.766216 1.642961 BFGS: 267 13:58:32 -342.766995 1.582085 BFGS: 268 13:58:32 -342.769033 1.493264 BFGS: 269 13:58:32 -342.774342 1.378603 BFGS: 270 13:58:32 -342.788316 1.528669 BFGS: 271 13:58:32 -342.811950 1.834415 BFGS: 272 13:58:32 -342.837925 2.184369 BFGS: 273 13:58:32 -342.868868 2.482027 BFGS: 274 13:58:32 -342.906281 2.705968 BFGS: 275 13:58:32 -342.953421 2.735166 BFGS: 276 13:58:32 -343.019514 2.447342 BFGS: 277 13:58:33 -343.072568 1.793494 BFGS: 278 13:58:33 -343.088320 0.730700 BFGS: 279 13:58:33 -343.091260 0.315622 BFGS: 280 13:58:33 -343.092789 0.141245 BFGS: 281 13:58:33 -343.093221 0.075023 BFGS: 282 13:58:33 -343.093376 0.081746 BFGS: 283 13:58:33 -343.093450 0.090428 BFGS: 284 13:58:33 -343.093478 0.051788 BFGS: 285 13:58:33 -343.093487 0.016286 BFGS: 286 13:58:33 -343.093488 0.003112 BFGS: 287 13:58:33 -343.093488 0.001369 BFGS: 288 13:58:33 -343.093488 0.000296 BFGS: 289 13:58:34 -343.093488 0.000046 BFGS: 290 13:58:34 -343.093488 0.000012 BFGS: 291 13:58:34 -343.093488 0.000006 BFGS: 292 13:58:34 -343.093488 0.000002 BFGS: 293 13:58:34 -343.093488 0.000001 BFGS: 294 13:58:34 -343.093488 0.000000 BFGS: 295 13:58:34 -343.093488 0.000000 BFGS: 296 13:58:34 -343.093488 0.000000 BFGS: 297 13:58:34 -343.093488 0.000000 BFGS: 298 13:58:34 -343.093488 0.000000 Minimization converged after 298 steps. Maximum force component: 7.84231295251599e-09 eV/Angstrom Maximum stress component: 1.6106564727907675e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[5.46071250e-01 2.78430294e-32 8.74714701e-01] [1.76077705e-01 7.83447741e-33 2.24116300e-03] [8.35940059e-01 5.00000000e-01 6.72309986e-01] [4.65946514e-01 5.00000000e-01 9.14777069e-01] [3.30395129e-01 1.99169654e-01 1.86399002e-01] [3.30395129e-01 8.00830346e-01 1.86399002e-01] [6.81622635e-01 6.99169654e-01 1.07852493e-02] [6.81622635e-01 3.00830346e-01 1.07852493e-02] [1.62571929e-02 8.35290882e-33 6.48970848e-01] [6.64677959e-01 6.03265637e-33 3.78848461e-01] [9.95760571e-01 5.00000000e-01 1.59219158e-01] [3.47339805e-01 5.00000000e-01 5.37517538e-01]] cellpar = Cell([[3.999177208646827, 1.2315234842062296e-17, -0.25176475498054857], [-1.4755272015158152e-17, 3.320207582247033, -4.0427046819054323e-17], [1.9026029805501619, -2.6835580040218828e-17, 3.1630822905124223]]) forces = [[-6.41775060e-09 -6.05601751e-26 4.50045995e-09] [ 5.26704981e-09 -8.20882254e-28 1.37945010e-09] [-2.99510811e-09 -9.01572293e-27 1.67715432e-10] [ 3.17280303e-09 7.32403803e-26 -6.57275676e-09] [-9.55719339e-11 -3.34477025e-09 2.89085173e-09] [-9.55719339e-11 3.34477025e-09 2.89085173e-09] [-3.21116253e-09 -7.84231295e-09 1.24940991e-10] [-3.21116253e-09 7.84231295e-09 1.24940991e-10] [ 4.58146751e-09 8.15686040e-26 -7.06210642e-09] [ 1.07899238e-09 6.74023522e-27 -4.11082360e-10] [-2.78360228e-09 -5.55096931e-26 4.88825983e-09] [ 4.70962708e-09 4.06463633e-26 -2.92154375e-09]] stress = [-7.29379599e-13 1.26792469e-10 -1.61065647e-10 3.23763871e-26 9.27883987e-11 -1.86998789e-26] energy per atom = -28.5911239972604 =============================================== 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_6_2a2b2c_2a2b, while relaxed is A2B_oC24_40_2bc_2b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.