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 02:04:35 -72.514258 33.5812 BFGS: 1 02:04:35 -78.164153 18.5004 BFGS: 2 02:04:35 -82.040500 22.3292 BFGS: 3 02:04:35 -84.938693 16.5510 BFGS: 4 02:04:35 -86.977993 10.0048 BFGS: 5 02:04:35 -88.668076 9.8412 BFGS: 6 02:04:35 -89.698927 6.5033 BFGS: 7 02:04:35 -90.478903 4.5748 BFGS: 8 02:04:35 -91.267903 5.4171 BFGS: 9 02:04:36 -91.967837 5.9863 BFGS: 10 02:04:36 -92.631792 6.4199 BFGS: 11 02:04:36 -93.282776 6.8150 BFGS: 12 02:04:36 -93.929679 7.1620 BFGS: 13 02:04:36 -94.576838 7.4810 BFGS: 14 02:04:36 -95.226542 7.7872 BFGS: 15 02:04:36 -95.876914 8.0878 BFGS: 16 02:04:36 -96.525806 8.3795 BFGS: 17 02:04:36 -97.147334 8.6856 BFGS: 18 02:04:36 -97.757494 8.9251 BFGS: 19 02:04:36 -98.379324 9.1042 BFGS: 20 02:04:36 -98.983582 9.2612 BFGS: 21 02:04:36 -99.576496 9.3959 BFGS: 22 02:04:36 -100.164623 9.5334 BFGS: 23 02:04:36 -100.750718 9.6808 BFGS: 24 02:04:36 -101.347372 9.8951 BFGS: 25 02:04:36 -101.973886 10.6688 BFGS: 26 02:04:36 -102.867418 10.0288 BFGS: 27 02:04:36 -103.727104 10.1049 BFGS: 28 02:04:36 -104.579256 10.1589 BFGS: 29 02:04:36 -105.411599 10.1167 BFGS: 30 02:04:36 -106.535600 10.3573 BFGS: 31 02:04:36 -107.656546 10.6029 BFGS: 32 02:04:36 -108.794645 10.8690 BFGS: 33 02:04:36 -109.973252 11.1468 BFGS: 34 02:04:36 -111.217887 11.4482 BFGS: 35 02:04:36 -112.538551 11.7558 BFGS: 36 02:04:36 -113.939200 12.0886 BFGS: 37 02:04:36 -115.420621 12.4202 BFGS: 38 02:04:36 -116.991514 12.7700 BFGS: 39 02:04:36 -118.658297 13.1401 BFGS: 40 02:04:36 -120.433353 13.5252 BFGS: 41 02:04:36 -122.330552 13.9385 BFGS: 42 02:04:36 -124.365355 14.3772 BFGS: 43 02:04:36 -126.555781 14.8517 BFGS: 44 02:04:36 -128.902721 15.3603 BFGS: 45 02:04:36 -131.345641 15.8797 BFGS: 46 02:04:36 -133.903800 16.4483 BFGS: 47 02:04:36 -136.604778 17.0238 BFGS: 48 02:04:36 -139.469935 17.6149 BFGS: 49 02:04:36 -142.506658 18.2308 BFGS: 50 02:04:36 -145.711059 18.8287 BFGS: 51 02:04:36 -148.993014 19.3644 BFGS: 52 02:04:37 -152.203643 19.7667 BFGS: 53 02:04:37 -155.482644 20.0803 BFGS: 54 02:04:37 -158.749521 20.1097 BFGS: 55 02:04:37 -161.683422 19.6476 BFGS: 56 02:04:37 -164.915901 20.0980 BFGS: 57 02:04:37 -168.117447 20.4994 BFGS: 58 02:04:37 -171.048707 20.6313 BFGS: 59 02:04:37 -174.170783 20.3042 BFGS: 60 02:04:37 -177.108511 19.9860 BFGS: 61 02:04:37 -179.891877 19.5970 BFGS: 62 02:04:37 -182.577782 19.1679 BFGS: 63 02:04:37 -185.102197 19.1372 BFGS: 64 02:04:37 -187.485463 19.4330 BFGS: 65 02:04:37 -189.717234 19.6298 BFGS: 66 02:04:37 -191.799707 19.7749 BFGS: 67 02:04:37 -193.740805 19.8712 BFGS: 68 02:04:37 -195.574747 19.9970 BFGS: 69 02:04:37 -197.313857 20.1439 BFGS: 70 02:04:37 -198.981491 20.3495 BFGS: 71 02:04:37 -200.578520 20.5392 BFGS: 72 02:04:37 -202.153704 20.7565 BFGS: 73 02:04:37 -203.722027 20.9880 BFGS: 74 02:04:37 -205.280458 21.2092 BFGS: 75 02:04:37 -206.782735 21.4089 BFGS: 76 02:04:37 -208.293330 21.5924 BFGS: 77 02:04:37 -209.803400 21.7431 BFGS: 78 02:04:37 -211.297996 21.8631 BFGS: 79 02:04:37 -212.760179 21.9224 BFGS: 80 02:04:37 -214.204319 21.9637 BFGS: 81 02:04:37 -215.640416 22.0322 BFGS: 82 02:04:38 -217.045408 22.0966 BFGS: 83 02:04:38 -218.413529 22.1566 BFGS: 84 02:04:38 -219.733060 22.1574 BFGS: 85 02:04:38 -221.035020 22.1759 BFGS: 86 02:04:38 -222.307212 22.1381 BFGS: 87 02:04:38 -223.663838 23.3776 BFGS: 88 02:04:38 -224.990528 24.9473 BFGS: 89 02:04:38 -226.278275 27.3362 BFGS: 90 02:04:38 -227.567620 29.7291 BFGS: 91 02:04:38 -228.852603 32.4679 BFGS: 92 02:04:38 -230.128730 34.8956 BFGS: 93 02:04:38 -231.423591 37.7070 BFGS: 94 02:04:38 -232.747228 40.4225 BFGS: 95 02:04:38 -234.115985 43.4539 BFGS: 96 02:04:38 -235.521853 46.5159 BFGS: 97 02:04:38 -236.946258 49.4200 BFGS: 98 02:04:38 -238.362214 52.3316 BFGS: 99 02:04:38 -239.744767 54.5920 BFGS: 100 02:04:38 -241.126891 57.2855 BFGS: 101 02:04:38 -242.513826 59.4538 BFGS: 102 02:04:38 -243.954302 62.4186 BFGS: 103 02:04:38 -245.452255 65.0731 BFGS: 104 02:04:38 -247.009400 68.3438 BFGS: 105 02:04:38 -248.585165 71.0070 BFGS: 106 02:04:38 -250.176181 74.0081 BFGS: 107 02:04:39 -251.800027 76.8112 BFGS: 108 02:04:39 -253.476806 80.0478 BFGS: 109 02:04:39 -255.180385 83.2351 BFGS: 110 02:04:39 -256.959095 86.7329 BFGS: 111 02:04:39 -258.738203 90.7467 BFGS: 112 02:04:39 -260.608934 94.7777 BFGS: 113 02:04:39 -262.449636 99.1187 BFGS: 114 02:04:39 -264.372750 103.5004 BFGS: 115 02:04:39 -266.018441 103.8132 BFGS: 116 02:04:39 -267.616705 104.4288 BFGS: 117 02:04:39 -269.210451 101.1810 BFGS: 118 02:04:39 -270.952578 94.1591 BFGS: 119 02:04:39 -273.098930 85.5353 BFGS: 120 02:04:39 -275.648075 64.3186 BFGS: 121 02:04:39 -279.093297 51.3345 BFGS: 122 02:04:39 -282.531466 47.5459 BFGS: 123 02:04:39 -285.675747 41.4824 BFGS: 124 02:04:39 -288.350154 40.4825 BFGS: 125 02:04:39 -291.139959 36.2466 BFGS: 126 02:04:39 -293.753075 35.0818 BFGS: 127 02:04:39 -295.859249 33.9043 BFGS: 128 02:04:40 -297.766993 31.2062 BFGS: 129 02:04:40 -299.313632 28.9559 BFGS: 130 02:04:40 -300.696796 26.3435 BFGS: 131 02:04:40 -301.879728 24.8121 BFGS: 132 02:04:40 -302.916857 22.7138 BFGS: 133 02:04:40 -303.797546 21.1329 BFGS: 134 02:04:40 -304.562200 19.0427 BFGS: 135 02:04:40 -305.214458 17.5557 BFGS: 136 02:04:40 -305.790411 15.7386 BFGS: 137 02:04:40 -306.299870 14.4352 BFGS: 138 02:04:40 -306.769753 15.1193 BFGS: 139 02:04:40 -307.207832 15.9496 BFGS: 140 02:04:40 -307.631160 16.8282 BFGS: 141 02:04:40 -308.043351 17.5798 BFGS: 142 02:04:40 -308.452507 18.2870 BFGS: 143 02:04:40 -308.860366 18.8345 BFGS: 144 02:04:40 -309.271928 19.1952 BFGS: 145 02:04:40 -309.689185 19.3409 BFGS: 146 02:04:40 -310.117493 19.2353 BFGS: 147 02:04:40 -310.563638 18.8212 BFGS: 148 02:04:40 -311.034283 18.1409 BFGS: 149 02:04:41 -311.538044 17.1209 BFGS: 150 02:04:41 -312.081899 15.8500 BFGS: 151 02:04:41 -312.668680 14.2026 BFGS: 152 02:04:41 -313.301676 12.2556 BFGS: 153 02:04:41 -313.977929 11.9753 BFGS: 154 02:04:41 -314.697729 12.2638 BFGS: 155 02:04:41 -315.454288 12.5366 BFGS: 156 02:04:41 -316.257494 13.5376 BFGS: 157 02:04:41 -317.100703 14.8263 BFGS: 158 02:04:41 -317.999443 16.2180 BFGS: 159 02:04:41 -318.926909 17.1045 BFGS: 160 02:04:41 -319.888166 18.0066 BFGS: 161 02:04:41 -320.953350 16.9662 BFGS: 162 02:04:41 -322.136568 15.9268 BFGS: 163 02:04:41 -322.984114 16.0398 BFGS: 164 02:04:41 -323.576026 16.9327 BFGS: 165 02:04:41 -324.089145 9.8821 BFGS: 166 02:04:41 -324.454754 6.6600 BFGS: 167 02:04:41 -324.730496 6.0411 BFGS: 168 02:04:42 -324.995453 7.7384 BFGS: 169 02:04:42 -325.266407 9.8191 BFGS: 170 02:04:42 -325.544721 11.7219 BFGS: 171 02:04:42 -325.828782 13.5844 BFGS: 172 02:04:42 -326.115660 15.4699 BFGS: 173 02:04:42 -326.403500 17.3683 BFGS: 174 02:04:42 -326.689476 19.1895 BFGS: 175 02:04:42 -326.970548 20.8622 BFGS: 176 02:04:42 -327.244774 22.1747 BFGS: 177 02:04:42 -327.515724 22.9431 BFGS: 178 02:04:42 -327.790470 23.0282 BFGS: 179 02:04:42 -328.072078 22.5656 BFGS: 180 02:04:42 -328.354241 21.8627 BFGS: 181 02:04:42 -328.631256 22.2903 BFGS: 182 02:04:42 -328.901807 23.1333 BFGS: 183 02:04:42 -329.166923 23.7453 BFGS: 184 02:04:42 -329.433419 24.1578 BFGS: 185 02:04:42 -329.702268 24.3862 BFGS: 186 02:04:43 -329.982620 24.4731 BFGS: 187 02:04:43 -330.275884 24.3966 BFGS: 188 02:04:43 -330.596935 24.1262 BFGS: 189 02:04:43 -330.954687 23.5490 BFGS: 190 02:04:43 -331.392876 22.4352 BFGS: 191 02:04:43 -331.927447 20.6095 BFGS: 192 02:04:43 -332.688850 20.2419 BFGS: 193 02:04:43 -333.379031 20.7312 BFGS: 194 02:04:43 -334.268297 15.8975 BFGS: 195 02:04:43 -335.038663 13.2887 BFGS: 196 02:04:43 -335.574841 14.8021 BFGS: 197 02:04:43 -336.068692 16.1873 BFGS: 198 02:04:43 -336.425233 16.9155 BFGS: 199 02:04:43 -336.760265 17.7761 BFGS: 200 02:04:43 -337.068803 18.3548 BFGS: 201 02:04:43 -337.371277 18.8954 BFGS: 202 02:04:43 -337.664356 19.1497 BFGS: 203 02:04:43 -337.954133 19.2688 BFGS: 204 02:04:43 -338.239185 19.0234 BFGS: 205 02:04:44 -338.526757 18.5667 BFGS: 206 02:04:44 -338.824422 17.7404 BFGS: 207 02:04:44 -339.151729 16.3990 BFGS: 208 02:04:44 -339.544632 13.3486 BFGS: 209 02:04:44 -339.857075 10.5417 BFGS: 210 02:04:44 -340.045646 6.9138 BFGS: 211 02:04:44 -340.176874 8.3648 BFGS: 212 02:04:44 -340.250428 9.6479 BFGS: 213 02:04:44 -340.307875 11.7518 BFGS: 214 02:04:44 -340.377677 11.9678 BFGS: 215 02:04:44 -340.502687 11.8249 BFGS: 216 02:04:44 -340.636996 10.3636 BFGS: 217 02:04:44 -340.841165 8.2782 BFGS: 218 02:04:44 -341.104422 6.0153 BFGS: 219 02:04:44 -341.380717 5.9625 BFGS: 220 02:04:44 -341.653953 5.3677 BFGS: 221 02:04:44 -341.943000 4.3793 BFGS: 222 02:04:44 -342.163643 3.5141 BFGS: 223 02:04:45 -342.344124 2.8514 BFGS: 224 02:04:45 -342.485925 2.3108 BFGS: 225 02:04:45 -342.591729 2.5349 BFGS: 226 02:04:45 -342.664774 2.9546 BFGS: 227 02:04:45 -342.706268 3.2996 BFGS: 228 02:04:45 -342.734551 2.6920 BFGS: 229 02:04:45 -342.750529 2.6823 BFGS: 230 02:04:45 -342.755523 2.2447 BFGS: 231 02:04:45 -342.756552 2.1877 BFGS: 232 02:04:45 -342.756940 2.1373 BFGS: 233 02:04:45 -342.757258 2.1015 BFGS: 234 02:04:45 -342.757481 2.0906 BFGS: 235 02:04:45 -342.757871 2.1034 BFGS: 236 02:04:45 -342.758341 2.1073 BFGS: 237 02:04:45 -342.759493 2.1366 BFGS: 238 02:04:45 -342.760767 2.1324 BFGS: 239 02:04:45 -342.762223 2.0675 BFGS: 240 02:04:45 -342.763776 1.9032 BFGS: 241 02:04:46 -342.764775 1.7595 BFGS: 242 02:04:46 -342.765217 1.6645 BFGS: 243 02:04:46 -342.765425 1.6548 BFGS: 244 02:04:46 -342.765560 1.6542 BFGS: 245 02:04:46 -342.765637 1.6836 BFGS: 246 02:04:46 -342.765690 1.7093 BFGS: 247 02:04:46 -342.765713 1.7269 BFGS: 248 02:04:46 -342.765731 1.7564 BFGS: 249 02:04:46 -342.765732 1.7587 BFGS: 250 02:04:46 -342.765732 1.7586 BFGS: 251 02:04:46 -342.765732 1.7588 BFGS: 252 02:04:46 -342.765732 1.7583 BFGS: 253 02:04:46 -342.765732 1.7582 BFGS: 254 02:04:46 -342.765733 1.7577 BFGS: 255 02:04:46 -342.765733 1.7573 BFGS: 256 02:04:46 -342.765733 1.7566 BFGS: 257 02:04:46 -342.765733 1.7556 BFGS: 258 02:04:46 -342.765733 1.7540 BFGS: 259 02:04:46 -342.765733 1.7518 BFGS: 260 02:04:47 -342.765735 1.7485 BFGS: 261 02:04:47 -342.765737 1.7438 BFGS: 262 02:04:47 -342.765744 1.7366 BFGS: 263 02:04:47 -342.765761 1.7257 BFGS: 264 02:04:47 -342.765804 1.7089 BFGS: 265 02:04:47 -342.765918 1.6830 BFGS: 266 02:04:47 -342.766216 1.6430 BFGS: 267 02:04:47 -342.766995 1.5821 BFGS: 268 02:04:47 -342.769033 1.4933 BFGS: 269 02:04:47 -342.774342 1.3786 BFGS: 270 02:04:47 -342.788316 1.5287 BFGS: 271 02:04:47 -342.811950 1.8344 BFGS: 272 02:04:47 -342.837925 2.1844 BFGS: 273 02:04:47 -342.868868 2.4820 BFGS: 274 02:04:47 -342.906281 2.7060 BFGS: 275 02:04:47 -342.953421 2.7352 BFGS: 276 02:04:47 -343.019514 2.4473 BFGS: 277 02:04:47 -343.072568 1.7935 BFGS: 278 02:04:48 -343.088320 0.7307 BFGS: 279 02:04:48 -343.091260 0.3156 BFGS: 280 02:04:48 -343.092789 0.1412 BFGS: 281 02:04:48 -343.093221 0.0750 BFGS: 282 02:04:48 -343.093376 0.0817 BFGS: 283 02:04:48 -343.093450 0.0904 BFGS: 284 02:04:48 -343.093478 0.0518 BFGS: 285 02:04:48 -343.093487 0.0163 BFGS: 286 02:04:48 -343.093488 0.0031 BFGS: 287 02:04:48 -343.093488 0.0014 BFGS: 288 02:04:48 -343.093488 0.0003 BFGS: 289 02:04:48 -343.093488 0.0000 BFGS: 290 02:04:48 -343.093488 0.0000 BFGS: 291 02:04:48 -343.093488 0.0000 BFGS: 292 02:04:48 -343.093488 0.0000 BFGS: 293 02:04:48 -343.093488 0.0000 BFGS: 294 02:04:48 -343.093488 0.0000 BFGS: 295 02:04:48 -343.093488 0.0000 BFGS: 296 02:04:48 -343.093488 0.0000 BFGS: 297 02:04:48 -343.093488 0.0000 BFGS: 298 02:04:49 -343.093488 0.0000 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.