element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_114_4e_2e Parameter names: ['a', 'c/a', '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: 1 Parameter values for parameter set 0: ['11.5822', '0.44847266', '0.13939213', '0.60833453', '0.0014858048', '0.82033515', '0.18311884', '0.20789', '0.73532794', '0.038575268', '0.82754485', '0.95594491', '0.11922585', '0.83451622', '0.19971779', '0.59751515', '0.72197188', '0.6556643', '0.57590187', '0.49003347'] 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 = [[0.13939213 0.60833453 0.0014858 ] [0.82033515 0.18311884 0.20789 ] [0.73532794 0.03857527 0.82754485] [0.95594491 0.11922585 0.83451622] [0.19971779 0.59751515 0.72197188] [0.6556643 0.57590187 0.49003347]] spacegroup = 114 cell = [[11.5822, 0, 0], [0, 11.5822, 0], [0, 0, 5.1943]] ========================================= Step Time Energy fmax BFGS: 0 17:25:32 -67.548314 1.771855 BFGS: 1 17:25:33 -68.863207 1.438468 BFGS: 2 17:25:33 -70.219077 0.764382 BFGS: 3 17:25:34 -70.463135 0.373798 BFGS: 4 17:25:34 -70.537666 0.355531 BFGS: 5 17:25:34 -70.637871 0.150530 BFGS: 6 17:25:34 -70.646864 0.136372 BFGS: 7 17:25:34 -70.656818 0.121257 BFGS: 8 17:25:35 -70.665949 0.108550 BFGS: 9 17:25:35 -70.675753 0.123810 BFGS: 10 17:25:35 -70.683543 0.134923 BFGS: 11 17:25:35 -70.691602 0.117119 BFGS: 12 17:25:35 -70.699082 0.091094 BFGS: 13 17:25:36 -70.705361 0.083690 BFGS: 14 17:25:36 -70.709956 0.092295 BFGS: 15 17:25:36 -70.713291 0.089125 BFGS: 16 17:25:36 -70.716209 0.085307 BFGS: 17 17:25:36 -70.718825 0.086661 BFGS: 18 17:25:37 -70.721064 0.084855 BFGS: 19 17:25:37 -70.723695 0.082020 BFGS: 20 17:25:37 -70.727613 0.081771 BFGS: 21 17:25:37 -70.732297 0.080138 BFGS: 22 17:25:37 -70.735930 0.084136 BFGS: 23 17:25:38 -70.738110 0.088859 BFGS: 24 17:25:38 -70.739994 0.093069 BFGS: 25 17:25:38 -70.742442 0.096847 BFGS: 26 17:25:38 -70.745427 0.098720 BFGS: 27 17:25:38 -70.748195 0.097339 BFGS: 28 17:25:39 -70.750409 0.094045 BFGS: 29 17:25:39 -70.752694 0.090629 BFGS: 30 17:25:39 -70.755742 0.087936 BFGS: 31 17:25:39 -70.759271 0.087627 BFGS: 32 17:25:39 -70.762660 0.089743 BFGS: 33 17:25:39 -70.766005 0.092295 BFGS: 34 17:25:40 -70.769911 0.093106 BFGS: 35 17:25:40 -70.773827 0.090740 BFGS: 36 17:25:40 -70.777668 0.085784 BFGS: 37 17:25:40 -70.781233 0.078975 BFGS: 38 17:25:40 -70.784413 0.070971 BFGS: 39 17:25:40 -70.787300 0.072623 BFGS: 40 17:25:40 -70.790089 0.087362 BFGS: 41 17:25:40 -70.792938 0.092549 BFGS: 42 17:25:40 -70.795843 0.085503 BFGS: 43 17:25:40 -70.798701 0.060849 BFGS: 44 17:25:40 -70.800447 0.040452 BFGS: 45 17:25:40 -70.801239 0.033439 BFGS: 46 17:25:40 -70.801992 0.029789 BFGS: 47 17:25:40 -70.802583 0.031244 BFGS: 48 17:25:40 -70.803242 0.030048 BFGS: 49 17:25:40 -70.803667 0.026443 BFGS: 50 17:25:40 -70.803928 0.022905 BFGS: 51 17:25:40 -70.804166 0.020318 BFGS: 52 17:25:41 -70.804504 0.022306 BFGS: 53 17:25:41 -70.804881 0.021532 BFGS: 54 17:25:41 -70.805216 0.021405 BFGS: 55 17:25:41 -70.805522 0.023351 BFGS: 56 17:25:41 -70.805909 0.024992 BFGS: 57 17:25:41 -70.806465 0.025828 BFGS: 58 17:25:41 -70.807152 0.032330 BFGS: 59 17:25:41 -70.807871 0.034027 BFGS: 60 17:25:41 -70.808642 0.039533 BFGS: 61 17:25:41 -70.809620 0.038978 BFGS: 62 17:25:42 -70.810829 0.033648 BFGS: 63 17:25:42 -70.811935 0.039898 BFGS: 64 17:25:42 -70.812616 0.036010 BFGS: 65 17:25:42 -70.812987 0.025496 BFGS: 66 17:25:42 -70.813216 0.013210 BFGS: 67 17:25:42 -70.813324 0.006481 BFGS: 68 17:25:43 -70.813354 0.004525 BFGS: 69 17:25:43 -70.813363 0.002713 BFGS: 70 17:25:44 -70.813370 0.002191 BFGS: 71 17:25:44 -70.813376 0.001903 BFGS: 72 17:25:44 -70.813378 0.001942 BFGS: 73 17:25:44 -70.813378 0.001958 BFGS: 74 17:25:44 -70.813379 0.001966 BFGS: 75 17:25:44 -70.813380 0.001977 BFGS: 76 17:25:44 -70.813381 0.001990 BFGS: 77 17:25:45 -70.813384 0.002001 BFGS: 78 17:25:45 -70.813387 0.002472 BFGS: 79 17:25:45 -70.813392 0.002953 BFGS: 80 17:25:45 -70.813399 0.003290 BFGS: 81 17:25:45 -70.813413 0.004160 BFGS: 82 17:25:45 -70.813433 0.004987 BFGS: 83 17:25:46 -70.813451 0.004478 BFGS: 84 17:25:46 -70.813461 0.002774 BFGS: 85 17:25:46 -70.813466 0.002801 BFGS: 86 17:25:46 -70.813470 0.002727 BFGS: 87 17:25:46 -70.813476 0.002446 BFGS: 88 17:25:46 -70.813483 0.003847 BFGS: 89 17:25:46 -70.813490 0.004497 BFGS: 90 17:25:46 -70.813502 0.005177 BFGS: 91 17:25:46 -70.813522 0.006811 BFGS: 92 17:25:47 -70.813553 0.007473 BFGS: 93 17:25:48 -70.813584 0.005461 BFGS: 94 17:25:48 -70.813599 0.001989 BFGS: 95 17:25:48 -70.813601 0.000299 BFGS: 96 17:25:49 -70.813601 0.000042 BFGS: 97 17:25:49 -70.813601 0.000006 BFGS: 98 17:25:50 -70.813601 0.000001 BFGS: 99 17:25:50 -70.813601 0.000000 BFGS: 100 17:25:50 -70.813601 0.000000 BFGS: 101 17:25:50 -70.813601 0.000000 Minimization converged after 101 steps. Maximum force component: 1.4758012312210415e-09 eV/Angstrom Maximum stress component: 7.888446607395274e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.14360236 0.60333159 0.04727285] [0.85639764 0.39666841 0.04727285] [0.60333159 0.85639764 0.95272715] [0.39666841 0.14360236 0.95272715] [0.35639764 0.10333159 0.45272715] [0.64360236 0.89666841 0.45272715] [0.89666841 0.35639764 0.54727285] [0.10333159 0.64360236 0.54727285] [0.827144 0.18701248 0.21484518] [0.172856 0.81298752 0.21484518] [0.18701248 0.172856 0.78515482] [0.81298752 0.827144 0.78515482] [0.672856 0.68701248 0.28515482] [0.327144 0.31298752 0.28515482] [0.31298752 0.672856 0.71484518] [0.68701248 0.327144 0.71484518] [0.73558032 0.03467748 0.83099629] [0.26441968 0.96532252 0.83099629] [0.03467748 0.26441968 0.16900371] [0.96532252 0.73558032 0.16900371] [0.76441968 0.53467748 0.66900371] [0.23558032 0.46532252 0.66900371] [0.46532252 0.76441968 0.33099629] [0.53467748 0.23558032 0.33099629] [0.95567338 0.12049393 0.86094733] [0.04432662 0.87950607 0.86094733] [0.12049393 0.04432662 0.13905267] [0.87950607 0.95567338 0.13905267] [0.54432662 0.62049393 0.63905267] [0.45567338 0.37950607 0.63905267] [0.37950607 0.54432662 0.36094733] [0.62049393 0.45567338 0.36094733] [0.19446202 0.59460189 0.75812258] [0.80553798 0.40539811 0.75812258] [0.59460189 0.80553798 0.24187742] [0.40539811 0.19446202 0.24187742] [0.30553798 0.09460189 0.74187742] [0.69446202 0.90539811 0.74187742] [0.90539811 0.30553798 0.25812258] [0.09460189 0.69446202 0.25812258] [0.66111534 0.57913444 0.48349764] [0.33888466 0.42086556 0.48349764] [0.57913444 0.33888466 0.51650236] [0.42086556 0.66111534 0.51650236] [0.83888466 0.07913444 0.01650236] [0.16111534 0.92086556 0.01650236] [0.92086556 0.83888466 0.98349764] [0.07913444 0.16111534 0.98349764]] cellpar = Cell([[11.48003383619748, -6.901195213941707e-36, 1.4548075382669025e-37], [-4.553188241912228e-36, 11.480033836197471, 4.512070545095542e-20], [5.04193480326274e-38, 2.074425132688331e-20, 5.052242616597854]]) forces = [[-1.35636669e-10 5.32548610e-10 -1.36621821e-10] [ 1.35636669e-10 -5.32548610e-10 -1.36621821e-10] [ 5.32548610e-10 1.35636669e-10 1.36621821e-10] [-5.32548610e-10 -1.35636669e-10 1.36621821e-10] [ 1.35636669e-10 5.32548610e-10 1.36621821e-10] [-1.35636669e-10 -5.32548610e-10 1.36621821e-10] [-5.32548610e-10 1.35636669e-10 -1.36621821e-10] [ 5.32548610e-10 -1.35636669e-10 -1.36621821e-10] [ 6.25582597e-10 6.42208754e-10 3.25421484e-10] [-6.25582597e-10 -6.42208754e-10 3.25421484e-10] [ 6.42208754e-10 -6.25582597e-10 -3.25421484e-10] [-6.42208754e-10 6.25582597e-10 -3.25421484e-10] [-6.25582597e-10 6.42208754e-10 -3.25421484e-10] [ 6.25582597e-10 -6.42208754e-10 -3.25421484e-10] [-6.42208754e-10 -6.25582597e-10 3.25421484e-10] [ 6.42208754e-10 6.25582597e-10 3.25421484e-10] [-7.94430941e-10 -9.15597239e-10 -1.47580123e-09] [ 7.94430941e-10 9.15597239e-10 -1.47580123e-09] [-9.15597239e-10 7.94430941e-10 1.47580123e-09] [ 9.15597239e-10 -7.94430941e-10 1.47580123e-09] [ 7.94430941e-10 -9.15597239e-10 1.47580123e-09] [-7.94430941e-10 9.15597239e-10 1.47580123e-09] [ 9.15597239e-10 7.94430941e-10 -1.47580123e-09] [-9.15597239e-10 -7.94430941e-10 -1.47580123e-09] [ 6.52172457e-10 -1.33717684e-09 -8.58563448e-10] [-6.52172457e-10 1.33717684e-09 -8.58563448e-10] [-1.33717684e-09 -6.52172457e-10 8.58563448e-10] [ 1.33717684e-09 6.52172457e-10 8.58563448e-10] [-6.52172457e-10 -1.33717684e-09 8.58563448e-10] [ 6.52172457e-10 1.33717684e-09 8.58563448e-10] [ 1.33717684e-09 -6.52172457e-10 -8.58563448e-10] [-1.33717684e-09 6.52172457e-10 -8.58563448e-10] [-1.33458203e-09 1.15500818e-09 5.50057399e-10] [ 1.33458203e-09 -1.15500818e-09 5.50057399e-10] [ 1.15500818e-09 1.33458203e-09 -5.50057399e-10] [-1.15500818e-09 -1.33458203e-09 -5.50057399e-10] [ 1.33458203e-09 1.15500818e-09 -5.50057399e-10] [-1.33458203e-09 -1.15500818e-09 -5.50057399e-10] [-1.15500818e-09 1.33458203e-09 5.50057399e-10] [ 1.15500818e-09 -1.33458203e-09 5.50057399e-10] [-1.39898006e-10 6.65994824e-10 3.69255859e-11] [ 1.39898006e-10 -6.65994824e-10 3.69255859e-11] [ 6.65994824e-10 1.39898006e-10 -3.69255859e-11] [-6.65994824e-10 -1.39898006e-10 -3.69255859e-11] [ 1.39898006e-10 6.65994824e-10 -3.69255859e-11] [-1.39898006e-10 -6.65994824e-10 -3.69255859e-11] [-6.65994824e-10 1.39898006e-10 3.69255859e-11] [ 6.65994824e-10 -1.39898006e-10 3.69255859e-11]] stress = [ 4.90509526e-12 4.90509526e-12 7.88844661e-12 1.69461797e-29 -3.37038002e-50 1.23085965e-64] energy per atom = -1.4752833627157935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0