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 15:11:39 -67.548314 1.771855 BFGS: 1 15:11:40 -68.863207 1.438468 BFGS: 2 15:11:40 -70.219077 0.764382 BFGS: 3 15:11:40 -70.463135 0.373798 BFGS: 4 15:11:40 -70.537666 0.355531 BFGS: 5 15:11:40 -70.637871 0.150530 BFGS: 6 15:11:40 -70.646864 0.136372 BFGS: 7 15:11:40 -70.656818 0.121257 BFGS: 8 15:11:40 -70.665949 0.108550 BFGS: 9 15:11:40 -70.675753 0.123810 BFGS: 10 15:11:40 -70.683543 0.134923 BFGS: 11 15:11:40 -70.691602 0.117119 BFGS: 12 15:11:40 -70.699082 0.091094 BFGS: 13 15:11:40 -70.705361 0.083690 BFGS: 14 15:11:40 -70.709956 0.092295 BFGS: 15 15:11:41 -70.713291 0.089125 BFGS: 16 15:11:41 -70.716209 0.085307 BFGS: 17 15:11:41 -70.718825 0.086661 BFGS: 18 15:11:41 -70.721064 0.084855 BFGS: 19 15:11:41 -70.723695 0.082020 BFGS: 20 15:11:41 -70.727613 0.081771 BFGS: 21 15:11:41 -70.732297 0.080138 BFGS: 22 15:11:41 -70.735930 0.084136 BFGS: 23 15:11:41 -70.738110 0.088859 BFGS: 24 15:11:41 -70.739994 0.093069 BFGS: 25 15:11:41 -70.742442 0.096847 BFGS: 26 15:11:41 -70.745427 0.098720 BFGS: 27 15:11:41 -70.748195 0.097339 BFGS: 28 15:11:41 -70.750409 0.094045 BFGS: 29 15:11:41 -70.752694 0.090629 BFGS: 30 15:11:41 -70.755742 0.087936 BFGS: 31 15:11:41 -70.759271 0.087627 BFGS: 32 15:11:41 -70.762660 0.089743 BFGS: 33 15:11:42 -70.766005 0.092295 BFGS: 34 15:11:42 -70.769911 0.093106 BFGS: 35 15:11:42 -70.773827 0.090740 BFGS: 36 15:11:42 -70.777668 0.085784 BFGS: 37 15:11:42 -70.781233 0.078975 BFGS: 38 15:11:42 -70.784413 0.070971 BFGS: 39 15:11:42 -70.787300 0.072623 BFGS: 40 15:11:42 -70.790089 0.087362 BFGS: 41 15:11:42 -70.792938 0.092549 BFGS: 42 15:11:43 -70.795843 0.085503 BFGS: 43 15:11:43 -70.798701 0.060849 BFGS: 44 15:11:43 -70.800447 0.040452 BFGS: 45 15:11:43 -70.801239 0.033439 BFGS: 46 15:11:43 -70.801992 0.029789 BFGS: 47 15:11:43 -70.802583 0.031244 BFGS: 48 15:11:43 -70.803242 0.030048 BFGS: 49 15:11:43 -70.803667 0.026443 BFGS: 50 15:11:44 -70.803928 0.022905 BFGS: 51 15:11:44 -70.804166 0.020318 BFGS: 52 15:11:44 -70.804504 0.022306 BFGS: 53 15:11:44 -70.804881 0.021532 BFGS: 54 15:11:44 -70.805216 0.021405 BFGS: 55 15:11:44 -70.805522 0.023351 BFGS: 56 15:11:44 -70.805909 0.024992 BFGS: 57 15:11:44 -70.806465 0.025828 BFGS: 58 15:11:44 -70.807152 0.032330 BFGS: 59 15:11:44 -70.807871 0.034027 BFGS: 60 15:11:44 -70.808642 0.039533 BFGS: 61 15:11:44 -70.809620 0.038978 BFGS: 62 15:11:44 -70.810829 0.033648 BFGS: 63 15:11:44 -70.811935 0.039898 BFGS: 64 15:11:44 -70.812616 0.036010 BFGS: 65 15:11:45 -70.812987 0.025496 BFGS: 66 15:11:45 -70.813216 0.013210 BFGS: 67 15:11:45 -70.813324 0.006481 BFGS: 68 15:11:45 -70.813354 0.004525 BFGS: 69 15:11:45 -70.813363 0.002713 BFGS: 70 15:11:45 -70.813370 0.002191 BFGS: 71 15:11:45 -70.813376 0.001903 BFGS: 72 15:11:45 -70.813378 0.001942 BFGS: 73 15:11:45 -70.813378 0.001958 BFGS: 74 15:11:45 -70.813379 0.001966 BFGS: 75 15:11:45 -70.813380 0.001977 BFGS: 76 15:11:46 -70.813381 0.001990 BFGS: 77 15:11:46 -70.813384 0.002001 BFGS: 78 15:11:46 -70.813387 0.002472 BFGS: 79 15:11:46 -70.813392 0.002953 BFGS: 80 15:11:46 -70.813399 0.003290 BFGS: 81 15:11:46 -70.813413 0.004160 BFGS: 82 15:11:46 -70.813433 0.004987 BFGS: 83 15:11:46 -70.813451 0.004478 BFGS: 84 15:11:46 -70.813461 0.002774 BFGS: 85 15:11:46 -70.813466 0.002801 BFGS: 86 15:11:46 -70.813470 0.002727 BFGS: 87 15:11:46 -70.813476 0.002446 BFGS: 88 15:11:46 -70.813483 0.003847 BFGS: 89 15:11:47 -70.813490 0.004497 BFGS: 90 15:11:47 -70.813502 0.005177 BFGS: 91 15:11:47 -70.813522 0.006811 BFGS: 92 15:11:47 -70.813553 0.007473 BFGS: 93 15:11:47 -70.813584 0.005461 BFGS: 94 15:11:47 -70.813599 0.001989 BFGS: 95 15:11:47 -70.813601 0.000299 BFGS: 96 15:11:47 -70.813601 0.000042 BFGS: 97 15:11:47 -70.813601 0.000006 BFGS: 98 15:11:47 -70.813601 0.000001 BFGS: 99 15:11:47 -70.813601 0.000000 BFGS: 100 15:11:47 -70.813601 0.000000 BFGS: 101 15:11:47 -70.813601 0.000000 Minimization converged after 101 steps. Maximum force component: 1.4757910709456421e-09 eV/Angstrom Maximum stress component: 7.888949816835884e-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([[11.480033836197462, -2.256938996983564e-35, 6.39356049941732e-39], [-2.0418060322749418e-35, 11.480033836197487, -1.252585417388222e-19], [7.309306145241665e-37, -5.546639639569973e-20, 5.052242616597856]]) forces = [[-1.35635428e-10 5.32556246e-10 -1.36634213e-10] [ 1.35635428e-10 -5.32556246e-10 -1.36634213e-10] [ 5.32556246e-10 1.35635428e-10 1.36634213e-10] [-5.32556246e-10 -1.35635428e-10 1.36634213e-10] [ 1.35635428e-10 5.32556246e-10 1.36634213e-10] [-1.35635428e-10 -5.32556246e-10 1.36634213e-10] [-5.32556246e-10 1.35635428e-10 -1.36634213e-10] [ 5.32556246e-10 -1.35635428e-10 -1.36634213e-10] [ 6.25591320e-10 6.42208171e-10 3.25416457e-10] [-6.25591320e-10 -6.42208171e-10 3.25416457e-10] [ 6.42208171e-10 -6.25591320e-10 -3.25416457e-10] [-6.42208171e-10 6.25591320e-10 -3.25416457e-10] [-6.25591320e-10 6.42208171e-10 -3.25416457e-10] [ 6.25591320e-10 -6.42208171e-10 -3.25416457e-10] [-6.42208171e-10 -6.25591320e-10 3.25416457e-10] [ 6.42208171e-10 6.25591320e-10 3.25416457e-10] [-7.94420566e-10 -9.15611612e-10 -1.47579107e-09] [ 7.94420566e-10 9.15611612e-10 -1.47579107e-09] [-9.15611612e-10 7.94420566e-10 1.47579107e-09] [ 9.15611612e-10 -7.94420566e-10 1.47579107e-09] [ 7.94420566e-10 -9.15611612e-10 1.47579107e-09] [-7.94420566e-10 9.15611612e-10 1.47579107e-09] [ 9.15611612e-10 7.94420566e-10 -1.47579107e-09] [-9.15611612e-10 -7.94420566e-10 -1.47579107e-09] [ 6.52175727e-10 -1.33717230e-09 -8.58552015e-10] [-6.52175727e-10 1.33717230e-09 -8.58552015e-10] [-1.33717230e-09 -6.52175727e-10 8.58552015e-10] [ 1.33717230e-09 6.52175727e-10 8.58552015e-10] [-6.52175727e-10 -1.33717230e-09 8.58552015e-10] [ 6.52175727e-10 1.33717230e-09 8.58552015e-10] [ 1.33717230e-09 -6.52175727e-10 -8.58552015e-10] [-1.33717230e-09 6.52175727e-10 -8.58552015e-10] [-1.33459290e-09 1.15500420e-09 5.50074170e-10] [ 1.33459290e-09 -1.15500420e-09 5.50074170e-10] [ 1.15500420e-09 1.33459290e-09 -5.50074170e-10] [-1.15500420e-09 -1.33459290e-09 -5.50074170e-10] [ 1.33459290e-09 1.15500420e-09 -5.50074170e-10] [-1.33459290e-09 -1.15500420e-09 -5.50074170e-10] [-1.15500420e-09 1.33459290e-09 5.50074170e-10] [ 1.15500420e-09 -1.33459290e-09 5.50074170e-10] [-1.39892501e-10 6.65995326e-10 3.69281563e-11] [ 1.39892501e-10 -6.65995326e-10 3.69281563e-11] [ 6.65995326e-10 1.39892501e-10 -3.69281563e-11] [-6.65995326e-10 -1.39892501e-10 -3.69281563e-11] [ 1.39892501e-10 6.65995326e-10 -3.69281563e-11] [-1.39892501e-10 -6.65995326e-10 -3.69281563e-11] [-6.65995326e-10 1.39892501e-10 3.69281563e-11] [ 6.65995326e-10 -1.39892501e-10 3.69281563e-11]] stress = [ 4.90538092e-12 4.90538092e-12 7.88894982e-12 -3.16641624e-29 6.80053487e-33 -1.38017535e-50] energy per atom = -1.4752833627157937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0