element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 19:26:51 -36.985904 0.1987 BFGS: 1 19:26:51 -36.992066 0.1952 BFGS: 2 19:26:51 -37.016917 0.1673 BFGS: 3 19:26:51 -37.019823 0.1660 BFGS: 4 19:26:51 -37.044424 0.1492 BFGS: 5 19:26:51 -37.063574 0.1864 BFGS: 6 19:26:51 -37.081644 0.2627 BFGS: 7 19:26:51 -37.100891 0.3134 BFGS: 8 19:26:51 -37.121728 0.3424 BFGS: 9 19:26:51 -37.143794 0.3548 BFGS: 10 19:26:51 -37.166607 0.3549 BFGS: 11 19:26:51 -37.189708 0.3449 BFGS: 12 19:26:51 -37.212641 0.3264 BFGS: 13 19:26:51 -37.234985 0.3000 BFGS: 14 19:26:51 -37.256346 0.2704 BFGS: 15 19:26:51 -37.276400 0.2328 BFGS: 16 19:26:51 -37.294606 0.1814 BFGS: 17 19:26:51 -37.308860 0.1579 BFGS: 18 19:26:51 -37.317496 0.1517 BFGS: 19 19:26:51 -37.329933 0.1595 BFGS: 20 19:26:51 -37.337587 0.1317 BFGS: 21 19:26:51 -37.343860 0.0961 BFGS: 22 19:26:51 -37.347295 0.0951 BFGS: 23 19:26:51 -37.350061 0.0863 BFGS: 24 19:26:51 -37.352524 0.0720 BFGS: 25 19:26:51 -37.354744 0.0622 BFGS: 26 19:26:51 -37.356261 0.0622 BFGS: 27 19:26:51 -37.357381 0.0591 BFGS: 28 19:26:51 -37.358632 0.0580 BFGS: 29 19:26:51 -37.360125 0.0608 BFGS: 30 19:26:51 -37.361499 0.0637 BFGS: 31 19:26:51 -37.362617 0.0625 BFGS: 32 19:26:51 -37.363860 0.0691 BFGS: 33 19:26:51 -37.365910 0.0749 BFGS: 34 19:26:51 -37.369195 0.1055 BFGS: 35 19:26:51 -37.373080 0.1122 BFGS: 36 19:26:51 -37.376193 0.0889 BFGS: 37 19:26:51 -37.378342 0.0808 BFGS: 38 19:26:51 -37.379644 0.0872 BFGS: 39 19:26:51 -37.380859 0.0904 BFGS: 40 19:26:51 -37.382041 0.0913 BFGS: 41 19:26:51 -37.383487 0.0905 BFGS: 42 19:26:51 -37.385363 0.0884 BFGS: 43 19:26:51 -37.387911 0.0849 BFGS: 44 19:26:51 -37.390766 0.0807 BFGS: 45 19:26:51 -37.393249 0.0761 BFGS: 46 19:26:51 -37.395332 0.0858 BFGS: 47 19:26:51 -37.397940 0.0816 BFGS: 48 19:26:51 -37.401189 0.0633 BFGS: 49 19:26:51 -37.403972 0.0611 BFGS: 50 19:26:51 -37.406201 0.0582 BFGS: 51 19:26:51 -37.407420 0.0480 BFGS: 52 19:26:51 -37.408105 0.0368 BFGS: 53 19:26:51 -37.408856 0.0371 BFGS: 54 19:26:52 -37.409291 0.0396 BFGS: 55 19:26:52 -37.409566 0.0432 BFGS: 56 19:26:52 -37.409771 0.0462 BFGS: 57 19:26:52 -37.410047 0.0489 BFGS: 58 19:26:52 -37.410434 0.0499 BFGS: 59 19:26:52 -37.410952 0.0477 BFGS: 60 19:26:52 -37.411530 0.0419 BFGS: 61 19:26:52 -37.412070 0.0346 BFGS: 62 19:26:52 -37.412483 0.0324 BFGS: 63 19:26:52 -37.412796 0.0309 BFGS: 64 19:26:52 -37.413097 0.0344 BFGS: 65 19:26:52 -37.413507 0.0392 BFGS: 66 19:26:52 -37.414140 0.0354 BFGS: 67 19:26:52 -37.414994 0.0349 BFGS: 68 19:26:52 -37.415885 0.0376 BFGS: 69 19:26:52 -37.416684 0.0442 BFGS: 70 19:26:52 -37.417418 0.0513 BFGS: 71 19:26:52 -37.418153 0.0452 BFGS: 72 19:26:52 -37.418921 0.0262 BFGS: 73 19:26:52 -37.419386 0.0119 BFGS: 74 19:26:52 -37.419510 0.0093 BFGS: 75 19:26:52 -37.419531 0.0091 BFGS: 76 19:26:52 -37.419540 0.0084 BFGS: 77 19:26:52 -37.419555 0.0082 BFGS: 78 19:26:52 -37.419581 0.0079 BFGS: 79 19:26:52 -37.419613 0.0094 BFGS: 80 19:26:52 -37.419660 0.0135 BFGS: 81 19:26:52 -37.419731 0.0174 BFGS: 82 19:26:52 -37.419844 0.0200 BFGS: 83 19:26:52 -37.419994 0.0186 BFGS: 84 19:26:52 -37.420132 0.0125 BFGS: 85 19:26:52 -37.420202 0.0112 BFGS: 86 19:26:52 -37.420227 0.0071 BFGS: 87 19:26:52 -37.420237 0.0032 BFGS: 88 19:26:52 -37.420241 0.0019 BFGS: 89 19:26:52 -37.420242 0.0011 BFGS: 90 19:26:52 -37.420242 0.0007 BFGS: 91 19:26:52 -37.420242 0.0007 BFGS: 92 19:26:52 -37.420242 0.0008 BFGS: 93 19:26:52 -37.420242 0.0008 BFGS: 94 19:26:52 -37.420242 0.0008 BFGS: 95 19:26:52 -37.420242 0.0008 BFGS: 96 19:26:52 -37.420243 0.0008 BFGS: 97 19:26:52 -37.420243 0.0010 BFGS: 98 19:26:52 -37.420244 0.0013 BFGS: 99 19:26:52 -37.420244 0.0013 BFGS: 100 19:26:52 -37.420245 0.0008 BFGS: 101 19:26:52 -37.420246 0.0002 BFGS: 102 19:26:52 -37.420246 0.0000 BFGS: 103 19:26:52 -37.420246 0.0000 BFGS: 104 19:26:52 -37.420246 0.0000 BFGS: 105 19:26:52 -37.420246 0.0000 BFGS: 106 19:26:52 -37.420246 0.0000 BFGS: 107 19:26:52 -37.420246 0.0000 Minimization converged after 107 steps. Maximum force component: 2.6725200820789813e-09 eV/Angstrom Maximum stress component: 5.6136769619181287e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.05330088 0.02565194 0.78106641] [0.05330088 0.97434806 0.28106641] [0.55330088 0.52565194 0.78106641] [0.55330088 0.47434806 0.28106641] [0.30043971 0.8051757 0.68331055] [0.30043971 0.1948243 0.18331055] [0.80043971 0.3051757 0.68331055] [0.80043971 0.6948243 0.18331055] [0.48463668 0.08621208 0.7125607 ] [0.48463668 0.91378792 0.2125607 ] [0.98463668 0.58621208 0.7125607 ] [0.98463668 0.41378792 0.2125607 ] [0.62769781 0.92805276 0.97780504] [0.62769781 0.07194724 0.47780504] [0.12769781 0.42805276 0.97780504] [0.12769781 0.57194724 0.47780504] [0.36253064 0.96001154 0.79060767] [0.36253064 0.03998846 0.29060767] [0.86253064 0.46001154 0.79060767] [0.86253064 0.53998846 0.29060767] [0.24029429 0.62235999 0.66464962] [0.24029429 0.37764001 0.16464962] [0.74029429 0.12235999 0.66464962] [0.74029429 0.87764001 0.16464962]] cellpar = Cell([[4.991791410298983, 1.4940224630155091e-19, -0.0007533198025150991], [2.764295499547126e-19, 8.6102831978483, -1.05557138101234e-17], [-4.762180520042169, -1.0643722430070629e-17, 8.056360260575918]]) forces = [[ 3.66291232e-10 -7.13875161e-10 -5.62778829e-10] [ 3.66291232e-10 7.13875161e-10 -5.62778829e-10] [ 3.66291232e-10 -7.13875161e-10 -5.62778829e-10] [ 3.66291232e-10 7.13875161e-10 -5.62778829e-10] [ 3.39089355e-10 -1.78151609e-09 -1.49854543e-09] [ 3.39089355e-10 1.78151609e-09 -1.49854543e-09] [ 3.39089355e-10 -1.78151609e-09 -1.49854543e-09] [ 3.39089355e-10 1.78151609e-09 -1.49854543e-09] [ 2.67252008e-09 -9.83586516e-10 -4.64200592e-10] [ 2.67252008e-09 9.83586516e-10 -4.64200592e-10] [ 2.67252008e-09 -9.83586516e-10 -4.64200592e-10] [ 2.67252008e-09 9.83586516e-10 -4.64200592e-10] [-2.63012463e-10 -5.71542971e-10 1.33678783e-10] [-2.63012463e-10 5.71542971e-10 1.33678783e-10] [-2.63012463e-10 -5.71542971e-10 1.33678783e-10] [-2.63012463e-10 5.71542971e-10 1.33678783e-10] [-1.19609871e-09 1.90300582e-09 2.90397630e-10] [-1.19609871e-09 -1.90300582e-09 2.90397630e-10] [-1.19609871e-09 1.90300582e-09 2.90397630e-10] [-1.19609871e-09 -1.90300582e-09 2.90397630e-10] [-1.91878945e-09 1.24145331e-09 2.10144841e-09] [-1.91878945e-09 -1.24145331e-09 2.10144841e-09] [-1.91878945e-09 1.24145331e-09 2.10144841e-09] [-1.91878945e-09 -1.24145331e-09 2.10144841e-09]] stress = [ 5.61367696e-11 5.91125856e-12 2.06797171e-11 1.25570263e-30 -2.50744887e-11 -1.77025398e-30] energy per atom = -1.559176898246368 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 19:26:54 -35.354210 1.5618 BFGS: 1 19:26:54 -35.638619 1.2139 BFGS: 2 19:26:54 -35.979270 0.3087 BFGS: 3 19:26:54 -36.007147 0.1843 BFGS: 4 19:26:54 -36.013970 0.1711 BFGS: 5 19:26:54 -36.041179 0.0992 BFGS: 6 19:26:54 -36.043588 0.0904 BFGS: 7 19:26:54 -36.046910 0.0833 BFGS: 8 19:26:54 -36.049621 0.0829 BFGS: 9 19:26:54 -36.053731 0.1148 BFGS: 10 19:26:54 -36.057047 0.1265 BFGS: 11 19:26:54 -36.060666 0.1072 BFGS: 12 19:26:54 -36.064740 0.0928 BFGS: 13 19:26:54 -36.068615 0.0950 BFGS: 14 19:26:54 -36.071417 0.0829 BFGS: 15 19:26:54 -36.073596 0.0724 BFGS: 16 19:26:54 -36.075374 0.0688 BFGS: 17 19:26:54 -36.076596 0.0682 BFGS: 18 19:26:54 -36.077465 0.0675 BFGS: 19 19:26:54 -36.078405 0.0660 BFGS: 20 19:26:54 -36.080031 0.0780 BFGS: 21 19:26:54 -36.082715 0.1007 BFGS: 22 19:26:54 -36.086101 0.0900 BFGS: 23 19:26:54 -36.088818 0.0666 BFGS: 24 19:26:54 -36.090498 0.0624 BFGS: 25 19:26:54 -36.091720 0.0601 BFGS: 26 19:26:54 -36.092882 0.0542 BFGS: 27 19:26:54 -36.094084 0.0520 BFGS: 28 19:26:54 -36.095390 0.0654 BFGS: 29 19:26:54 -36.096954 0.0634 BFGS: 30 19:26:54 -36.098661 0.0678 BFGS: 31 19:26:54 -36.099979 0.0510 BFGS: 32 19:26:54 -36.100717 0.0478 BFGS: 33 19:26:54 -36.101280 0.0448 BFGS: 34 19:26:54 -36.102122 0.0534 BFGS: 35 19:26:54 -36.103360 0.0621 BFGS: 36 19:26:54 -36.104634 0.0584 BFGS: 37 19:26:54 -36.105497 0.0443 BFGS: 38 19:26:54 -36.106022 0.0402 BFGS: 39 19:26:54 -36.106546 0.0389 BFGS: 40 19:26:54 -36.107235 0.0496 BFGS: 41 19:26:54 -36.107837 0.0409 BFGS: 42 19:26:54 -36.108206 0.0259 BFGS: 43 19:26:54 -36.108450 0.0257 BFGS: 44 19:26:54 -36.108692 0.0289 BFGS: 45 19:26:54 -36.108903 0.0214 BFGS: 46 19:26:54 -36.109029 0.0165 BFGS: 47 19:26:54 -36.109100 0.0163 BFGS: 48 19:26:54 -36.109178 0.0157 BFGS: 49 19:26:54 -36.109310 0.0232 BFGS: 50 19:26:54 -36.109503 0.0279 BFGS: 51 19:26:54 -36.109711 0.0253 BFGS: 52 19:26:54 -36.109869 0.0210 BFGS: 53 19:26:54 -36.109985 0.0174 BFGS: 54 19:26:54 -36.110103 0.0200 BFGS: 55 19:26:54 -36.110261 0.0285 BFGS: 56 19:26:54 -36.110493 0.0322 BFGS: 57 19:26:54 -36.110821 0.0430 BFGS: 58 19:26:54 -36.111205 0.0435 BFGS: 59 19:26:54 -36.111526 0.0300 BFGS: 60 19:26:54 -36.111698 0.0162 BFGS: 61 19:26:54 -36.111764 0.0121 BFGS: 62 19:26:54 -36.111789 0.0124 BFGS: 63 19:26:54 -36.111805 0.0125 BFGS: 64 19:26:54 -36.111824 0.0125 BFGS: 65 19:26:54 -36.111854 0.0123 BFGS: 66 19:26:54 -36.111900 0.0138 BFGS: 67 19:26:54 -36.111953 0.0120 BFGS: 68 19:26:54 -36.112001 0.0145 BFGS: 69 19:26:54 -36.112046 0.0147 BFGS: 70 19:26:54 -36.112115 0.0199 BFGS: 71 19:26:54 -36.112249 0.0289 BFGS: 72 19:26:54 -36.112481 0.0340 BFGS: 73 19:26:54 -36.112751 0.0271 BFGS: 74 19:26:54 -36.112903 0.0123 BFGS: 75 19:26:54 -36.112936 0.0051 BFGS: 76 19:26:54 -36.112942 0.0053 BFGS: 77 19:26:54 -36.112948 0.0054 BFGS: 78 19:26:54 -36.112960 0.0055 BFGS: 79 19:26:54 -36.112981 0.0057 BFGS: 80 19:26:54 -36.113002 0.0052 BFGS: 81 19:26:54 -36.113015 0.0050 BFGS: 82 19:26:54 -36.113021 0.0047 BFGS: 83 19:26:54 -36.113026 0.0045 BFGS: 84 19:26:54 -36.113031 0.0042 BFGS: 85 19:26:54 -36.113035 0.0040 BFGS: 86 19:26:54 -36.113037 0.0039 BFGS: 87 19:26:54 -36.113038 0.0039 BFGS: 88 19:26:54 -36.113042 0.0039 BFGS: 89 19:26:54 -36.113049 0.0037 BFGS: 90 19:26:54 -36.113065 0.0055 BFGS: 91 19:26:54 -36.113090 0.0061 BFGS: 92 19:26:54 -36.113111 0.0040 BFGS: 93 19:26:54 -36.113118 0.0011 BFGS: 94 19:26:54 -36.113119 0.0001 BFGS: 95 19:26:54 -36.113119 0.0000 BFGS: 96 19:26:54 -36.113119 0.0000 BFGS: 97 19:26:54 -36.113119 0.0000 BFGS: 98 19:26:54 -36.113119 0.0000 BFGS: 99 19:26:54 -36.113119 0.0000 BFGS: 100 19:26:54 -36.113119 0.0000 Minimization converged after 100 steps. Maximum force component: 5.739407341791367e-09 eV/Angstrom Maximum stress component: 6.436553711673315e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.09066736e-01 9.31209603e-01 9.62229661e-01] [2.09066736e-01 6.87903974e-02 4.62229661e-01] [7.09066736e-01 4.31209603e-01 9.62229661e-01] [7.09066736e-01 5.68790397e-01 4.62229661e-01] [9.07910768e-01 9.94868777e-01 7.54019667e-01] [9.07910768e-01 5.13122302e-03 2.54019667e-01] [4.07910768e-01 4.94868777e-01 7.54019667e-01] [4.07910768e-01 5.05131223e-01 2.54019667e-01] [5.09455520e-01 2.98181128e-02 1.46814117e-01] [5.09455520e-01 9.70181887e-01 6.46814117e-01] [9.45552036e-03 5.29818113e-01 1.46814117e-01] [9.45552036e-03 4.70181887e-01 6.46814117e-01] [5.34172834e-01 2.58939761e-01 4.70172730e-01] [5.34172834e-01 7.41060239e-01 9.70172730e-01] [3.41728339e-02 7.58939761e-01 4.70172730e-01] [3.41728339e-02 2.41060239e-01 9.70172730e-01] [5.00084615e-01 4.50720409e-01 4.87483149e-01] [5.00084615e-01 5.49279591e-01 9.87483149e-01] [8.46148653e-05 9.50720409e-01 4.87483149e-01] [8.46148653e-05 4.92795907e-02 9.87483149e-01] [4.44169516e-01 8.09036703e-02 4.28810677e-01] [4.44169516e-01 9.19096330e-01 9.28810677e-01] [9.44169516e-01 5.80903670e-01 4.28810677e-01] [9.44169516e-01 4.19096330e-01 9.28810677e-01]] cellpar = Cell([[6.927574576231776, -1.4092577864847464e-19, -0.15102969082699558], [-2.0835239344033455e-19, 8.137058836690931, 2.76075340797959e-18], [0.7837475311705392, 1.7738086051025332e-18, 5.452221776399674]]) forces = [[ 5.71040612e-10 4.83242891e-11 3.04698621e-10] [ 5.71040612e-10 -4.83242891e-11 3.04698621e-10] [ 5.71040612e-10 4.83242891e-11 3.04698621e-10] [ 5.71040612e-10 -4.83242891e-11 3.04698621e-10] [-3.48521731e-09 -1.93251026e-09 -5.67806697e-09] [-3.48521731e-09 1.93251026e-09 -5.67806697e-09] [-3.48521731e-09 -1.93251026e-09 -5.67806697e-09] [-3.48521731e-09 1.93251026e-09 -5.67806697e-09] [-1.33735799e-09 1.22398422e-10 1.78249366e-09] [-1.33735799e-09 -1.22398422e-10 1.78249366e-09] [-1.33735799e-09 1.22398422e-10 1.78249366e-09] [-1.33735799e-09 -1.22398422e-10 1.78249366e-09] [-9.79502228e-10 -9.36478331e-10 -5.11520764e-10] [-9.79502228e-10 9.36478331e-10 -5.11520764e-10] [-9.79502228e-10 -9.36478331e-10 -5.11520764e-10] [-9.79502228e-10 9.36478331e-10 -5.11520764e-10] [ 3.89960380e-09 -9.24953335e-10 5.73940734e-09] [ 3.89960380e-09 9.24953335e-10 5.73940734e-09] [ 3.89960380e-09 -9.24953335e-10 5.73940734e-09] [ 3.89960380e-09 9.24953335e-10 5.73940734e-09] [ 1.33143282e-09 4.20678346e-10 -1.63701176e-09] [ 1.33143282e-09 -4.20678346e-10 -1.63701176e-09] [ 1.33143282e-09 4.20678346e-10 -1.63701176e-09] [ 1.33143282e-09 -4.20678346e-10 -1.63701176e-09]] stress = [-2.41833183e-11 -6.94171887e-12 -1.40368251e-11 -1.67368126e-30 -6.43655371e-11 -4.12904894e-31] energy per atom = -1.5047133064307108 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1