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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 15:47:53 -216.209777 0.706940 BFGS: 1 15:47:53 -216.247713 0.732697 BFGS: 2 15:47:53 -216.311982 0.715741 BFGS: 3 15:47:53 -216.364670 0.631702 BFGS: 4 15:47:53 -216.421474 0.523106 BFGS: 5 15:47:53 -216.479209 0.470844 BFGS: 6 15:47:53 -216.536664 0.507212 BFGS: 7 15:47:53 -216.593587 0.542095 BFGS: 8 15:47:53 -216.650147 0.562566 BFGS: 9 15:47:53 -216.706624 0.572664 BFGS: 10 15:47:53 -216.762973 0.574920 BFGS: 11 15:47:53 -216.819204 0.570517 BFGS: 12 15:47:53 -216.875172 0.560672 BFGS: 13 15:47:54 -216.930490 0.545084 BFGS: 14 15:47:54 -216.985168 0.523674 BFGS: 15 15:47:54 -217.038725 0.508062 BFGS: 16 15:47:54 -217.090811 0.486646 BFGS: 17 15:47:54 -217.141168 0.480852 BFGS: 18 15:47:54 -217.188806 0.506714 BFGS: 19 15:47:54 -217.233377 0.523914 BFGS: 20 15:47:54 -217.275299 0.531439 BFGS: 21 15:47:54 -217.314694 0.530774 BFGS: 22 15:47:54 -217.352039 0.521716 BFGS: 23 15:47:54 -217.387864 0.503507 BFGS: 24 15:47:54 -217.423016 0.474411 BFGS: 25 15:47:54 -217.458092 0.434351 BFGS: 26 15:47:54 -217.494077 0.426310 BFGS: 27 15:47:54 -217.532243 0.460575 BFGS: 28 15:47:54 -217.575359 0.488483 BFGS: 29 15:47:54 -217.627920 0.493987 BFGS: 30 15:47:54 -217.692551 0.417927 BFGS: 31 15:47:55 -217.730758 0.293504 BFGS: 32 15:47:55 -217.758852 0.195059 BFGS: 33 15:47:55 -217.774196 0.196085 BFGS: 34 15:47:55 -217.785546 0.174916 BFGS: 35 15:47:55 -217.798454 0.198862 BFGS: 36 15:47:55 -217.806457 0.190291 BFGS: 37 15:47:55 -217.814586 0.170518 BFGS: 38 15:47:55 -217.829242 0.210152 BFGS: 39 15:47:55 -217.856828 0.270469 BFGS: 40 15:47:55 -217.890025 0.347175 BFGS: 41 15:47:55 -217.926303 0.369082 BFGS: 42 15:47:55 -217.959096 0.300628 BFGS: 43 15:47:55 -217.978388 0.222808 BFGS: 44 15:47:55 -217.995806 0.239526 BFGS: 45 15:47:55 -218.007899 0.269818 BFGS: 46 15:47:55 -218.016530 0.273808 BFGS: 47 15:47:55 -218.021293 0.252545 BFGS: 48 15:47:55 -218.023784 0.229407 BFGS: 49 15:47:55 -218.029391 0.176489 BFGS: 50 15:47:55 -218.036365 0.139311 BFGS: 51 15:47:55 -218.043312 0.168064 BFGS: 52 15:47:55 -218.050454 0.185233 BFGS: 53 15:47:55 -218.057669 0.193415 BFGS: 54 15:47:55 -218.064948 0.197337 BFGS: 55 15:47:55 -218.072234 0.197055 BFGS: 56 15:47:55 -218.079453 0.193177 BFGS: 57 15:47:55 -218.086635 0.184868 BFGS: 58 15:47:55 -218.093826 0.171776 BFGS: 59 15:47:55 -218.100808 0.154108 BFGS: 60 15:47:55 -218.107463 0.130656 BFGS: 61 15:47:55 -218.113555 0.099445 BFGS: 62 15:47:56 -218.118572 0.072125 BFGS: 63 15:47:56 -218.120523 0.047989 BFGS: 64 15:47:56 -218.121110 0.026911 BFGS: 65 15:47:56 -218.121488 0.030309 BFGS: 66 15:47:56 -218.121548 0.023159 BFGS: 67 15:47:56 -218.121584 0.021483 BFGS: 68 15:47:56 -218.121646 0.019274 BFGS: 69 15:47:56 -218.121748 0.016707 BFGS: 70 15:47:56 -218.121911 0.020776 BFGS: 71 15:47:56 -218.122138 0.025360 BFGS: 72 15:47:56 -218.122363 0.023647 BFGS: 73 15:47:56 -218.122493 0.014514 BFGS: 74 15:47:56 -218.122536 0.005931 BFGS: 75 15:47:56 -218.122547 0.003803 BFGS: 76 15:47:56 -218.122551 0.003547 BFGS: 77 15:47:56 -218.122553 0.003704 BFGS: 78 15:47:56 -218.122554 0.003700 BFGS: 79 15:47:56 -218.122555 0.003579 BFGS: 80 15:47:56 -218.122557 0.003299 BFGS: 81 15:47:56 -218.122562 0.003577 BFGS: 82 15:47:56 -218.122569 0.004495 BFGS: 83 15:47:56 -218.122579 0.004012 BFGS: 84 15:47:56 -218.122586 0.002566 BFGS: 85 15:47:56 -218.122588 0.001017 BFGS: 86 15:47:56 -218.122589 0.000386 BFGS: 87 15:47:56 -218.122589 0.000203 BFGS: 88 15:47:56 -218.122589 0.000061 BFGS: 89 15:47:56 -218.122589 0.000014 BFGS: 90 15:47:56 -218.122589 0.000004 BFGS: 91 15:47:56 -218.122589 0.000002 BFGS: 92 15:47:56 -218.122589 0.000001 BFGS: 93 15:47:57 -218.122589 0.000000 BFGS: 94 15:47:57 -218.122589 0.000000 BFGS: 95 15:47:57 -218.122589 0.000000 BFGS: 96 15:47:57 -218.122589 0.000000 BFGS: 97 15:47:57 -218.122589 0.000000 Minimization converged after 97 steps. Maximum force component: 6.7073741449546344e-09 eV/Angstrom Maximum stress component: 1.279093751540565e-10 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 = [[0.04289452 0.03821225 0.78264927] [0.04289452 0.96178775 0.28264927] [0.54289452 0.53821225 0.78264927] [0.54289452 0.46178775 0.28264927] [0.31967843 0.83317447 0.66809046] [0.31967843 0.16682553 0.16809046] [0.81967843 0.33317447 0.66809046] [0.81967843 0.66682553 0.16809046] [0.49337594 0.13144193 0.72893559] [0.49337594 0.86855807 0.22893559] [0.99337594 0.63144193 0.72893559] [0.99337594 0.36855807 0.22893559] [0.60984816 0.92899449 0.97707271] [0.60984816 0.07100551 0.47707271] [0.10984816 0.42899449 0.97707271] [0.10984816 0.57100551 0.47707271] [0.36200239 0.98359138 0.79070054] [0.36200239 0.01640862 0.29070054] [0.86200239 0.48359138 0.79070054] [0.86200239 0.51640862 0.29070054] [0.24110055 0.64365139 0.66255142] [0.24110055 0.35634861 0.16255142] [0.74110055 0.14365139 0.66255142] [0.74110055 0.85634861 0.16255142]] cellpar = Cell([[4.927728161337322, -1.4673938400053711e-18, 0.10224605220153783], [-2.5937517174326106e-18, 8.212809504335905, -1.54035152046713e-17], [-4.533247537695352, -1.3416344429314523e-17, 7.887207029939068]]) forces = [[ 1.67258023e-09 -2.31649873e-11 -2.93816979e-09] [ 1.67258023e-09 2.31649873e-11 -2.93816979e-09] [ 1.67258023e-09 -2.31649873e-11 -2.93816979e-09] [ 1.67258023e-09 2.31649873e-11 -2.93816979e-09] [-2.10146125e-09 1.11704630e-09 -1.64695472e-09] [-2.10146125e-09 -1.11704630e-09 -1.64695472e-09] [-2.10146125e-09 1.11704630e-09 -1.64695472e-09] [-2.10146125e-09 -1.11704630e-09 -1.64695472e-09] [ 3.41850228e-10 1.04134320e-09 -3.09644169e-09] [ 3.41850228e-10 -1.04134320e-09 -3.09644169e-09] [ 3.41850228e-10 1.04134320e-09 -3.09644169e-09] [ 3.41850228e-10 -1.04134320e-09 -3.09644169e-09] [ 7.29149784e-10 1.42532253e-09 4.59186497e-09] [ 7.29149784e-10 -1.42532253e-09 4.59186497e-09] [ 7.29149784e-10 1.42532253e-09 4.59186497e-09] [ 7.29149784e-10 -1.42532253e-09 4.59186497e-09] [ 2.23915808e-10 -2.57992757e-09 -3.61766445e-09] [ 2.23915808e-10 2.57992757e-09 -3.61766445e-09] [ 2.23915808e-10 -2.57992757e-09 -3.61766445e-09] [ 2.23915808e-10 2.57992757e-09 -3.61766445e-09] [-8.66035845e-10 1.84116678e-09 6.70737414e-09] [-8.66035845e-10 -1.84116678e-09 6.70737414e-09] [-8.66035845e-10 1.84116678e-09 6.70737414e-09] [-8.66035845e-10 -1.84116678e-09 6.70737414e-09]] stress = [ 3.49734988e-11 1.16832125e-10 -1.09461143e-10 -4.97218800e-29 -1.27909375e-10 -4.59300939e-29] energy per atom = -9.088441192948224 =============================================== ==== 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 15:48:05 -215.420049 2.889884 BFGS: 1 15:48:06 -216.084997 0.800291 BFGS: 2 15:48:06 -216.157889 0.639732 BFGS: 3 15:48:06 -216.209452 0.531670 BFGS: 4 15:48:06 -216.252566 0.447466 BFGS: 5 15:48:06 -216.278143 0.418058 BFGS: 6 15:48:06 -216.323227 0.499985 BFGS: 7 15:48:06 -216.368282 0.638960 BFGS: 8 15:48:06 -216.414742 0.698858 BFGS: 9 15:48:06 -216.461721 0.715540 BFGS: 10 15:48:06 -216.508320 0.707783 BFGS: 11 15:48:06 -216.553843 0.683340 BFGS: 12 15:48:07 -216.597969 0.646000 BFGS: 13 15:48:07 -216.640163 0.599380 BFGS: 14 15:48:07 -216.680050 0.543726 BFGS: 15 15:48:07 -216.717200 0.481249 BFGS: 16 15:48:07 -216.751296 0.413160 BFGS: 17 15:48:07 -216.782200 0.390092 BFGS: 18 15:48:07 -216.809698 0.372822 BFGS: 19 15:48:07 -216.833655 0.350258 BFGS: 20 15:48:07 -216.854051 0.321438 BFGS: 21 15:48:07 -216.871138 0.285900 BFGS: 22 15:48:07 -216.885214 0.243127 BFGS: 23 15:48:07 -216.896771 0.216144 BFGS: 24 15:48:07 -216.906675 0.249469 BFGS: 25 15:48:07 -216.915879 0.284057 BFGS: 26 15:48:07 -216.925817 0.315573 BFGS: 27 15:48:07 -216.935213 0.322864 BFGS: 28 15:48:07 -216.943496 0.301772 BFGS: 29 15:48:07 -216.948423 0.270350 BFGS: 30 15:48:07 -216.954565 0.224790 BFGS: 31 15:48:07 -216.963538 0.159668 BFGS: 32 15:48:07 -216.972785 0.128532 BFGS: 33 15:48:07 -216.979851 0.121320 BFGS: 34 15:48:07 -216.984211 0.081751 BFGS: 35 15:48:07 -216.986412 0.070889 BFGS: 36 15:48:07 -216.988261 0.082203 BFGS: 37 15:48:07 -216.989559 0.070939 BFGS: 38 15:48:07 -216.990714 0.045301 BFGS: 39 15:48:07 -216.991833 0.051689 BFGS: 40 15:48:07 -216.993053 0.054759 BFGS: 41 15:48:07 -216.994148 0.060292 BFGS: 42 15:48:07 -216.994953 0.054097 BFGS: 43 15:48:07 -216.995502 0.035106 BFGS: 44 15:48:07 -216.995853 0.026028 BFGS: 45 15:48:08 -216.996066 0.023624 BFGS: 46 15:48:08 -216.996178 0.021452 BFGS: 47 15:48:08 -216.996265 0.021150 BFGS: 48 15:48:08 -216.996360 0.018347 BFGS: 49 15:48:08 -216.996457 0.019609 BFGS: 50 15:48:08 -216.996543 0.018920 BFGS: 51 15:48:08 -216.996613 0.013191 BFGS: 52 15:48:08 -216.996674 0.011047 BFGS: 53 15:48:08 -216.996723 0.011288 BFGS: 54 15:48:08 -216.996764 0.011778 BFGS: 55 15:48:08 -216.996811 0.010910 BFGS: 56 15:48:08 -216.996872 0.009575 BFGS: 57 15:48:08 -216.996931 0.009178 BFGS: 58 15:48:08 -216.996967 0.006559 BFGS: 59 15:48:08 -216.996980 0.004135 BFGS: 60 15:48:08 -216.996984 0.001800 BFGS: 61 15:48:08 -216.996986 0.001750 BFGS: 62 15:48:08 -216.996986 0.001796 BFGS: 63 15:48:08 -216.996986 0.001823 BFGS: 64 15:48:08 -216.996987 0.001830 BFGS: 65 15:48:08 -216.996987 0.001793 BFGS: 66 15:48:08 -216.996988 0.002154 BFGS: 67 15:48:08 -216.996990 0.003099 BFGS: 68 15:48:08 -216.996993 0.003145 BFGS: 69 15:48:08 -216.996994 0.001852 BFGS: 70 15:48:08 -216.996995 0.000488 BFGS: 71 15:48:08 -216.996995 0.000122 BFGS: 72 15:48:08 -216.996995 0.000041 BFGS: 73 15:48:08 -216.996995 0.000010 BFGS: 74 15:48:09 -216.996995 0.000001 BFGS: 75 15:48:09 -216.996995 0.000000 BFGS: 76 15:48:09 -216.996995 0.000000 BFGS: 77 15:48:09 -216.996995 0.000000 BFGS: 78 15:48:09 -216.996995 0.000000 Minimization converged after 78 steps. Maximum force component: 8.011191678141916e-09 eV/Angstrom Maximum stress component: 1.829477373101693e-10 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 = [[0.20493378 0.9216825 0.96284044] [0.20493378 0.0783175 0.46284044] [0.70493378 0.4216825 0.96284044] [0.70493378 0.5783175 0.46284044] [0.89005047 0.99843601 0.77064181] [0.89005047 0.00156399 0.27064181] [0.39005047 0.49843601 0.77064181] [0.39005047 0.50156399 0.27064181] [0.50723864 0.05169562 0.11838123] [0.50723864 0.94830438 0.61838123] [0.00723864 0.55169562 0.11838123] [0.00723864 0.44830438 0.61838123] [0.54834164 0.25926923 0.48407813] [0.54834164 0.74073077 0.98407813] [0.04834164 0.75926923 0.48407813] [0.04834164 0.24073077 0.98407813] [0.50232172 0.45859219 0.4995297 ] [0.50232172 0.54140781 0.9995297 ] [0.00232172 0.95859219 0.4995297 ] [0.00232172 0.04140781 0.9995297 ] [0.45197373 0.08208005 0.4140587 ] [0.45197373 0.91791995 0.9140587 ] [0.95197373 0.58208005 0.4140587 ] [0.95197373 0.41791995 0.9140587 ]] cellpar = Cell([[6.675499753466832, 1.3089340179501933e-20, -0.02890083603762583], [1.5800248569496653e-20, 7.888923654739655, -4.921724721633346e-18], [0.8448153309318676, -3.29944932753953e-18, 5.406071011017629]]) forces = [[-2.73008779e-09 2.35938569e-09 -3.43662954e-10] [-2.73008779e-09 -2.35938569e-09 -3.43662954e-10] [-2.73008779e-09 2.35938569e-09 -3.43662954e-10] [-2.73008779e-09 -2.35938569e-09 -3.43662954e-10] [-1.72930666e-09 9.31398084e-11 8.75910205e-10] [-1.72930666e-09 -9.31398084e-11 8.75910205e-10] [-1.72930666e-09 9.31398084e-11 8.75910205e-10] [-1.72930666e-09 -9.31398084e-11 8.75910205e-10] [ 5.56731164e-09 5.76363580e-09 -2.11407634e-09] [ 5.56731164e-09 -5.76363580e-09 -2.11407634e-09] [ 5.56731164e-09 5.76363580e-09 -2.11407634e-09] [ 5.56731164e-09 -5.76363580e-09 -2.11407634e-09] [ 2.41862786e-09 2.00522031e-09 -5.28039864e-10] [ 2.41862786e-09 -2.00522031e-09 -5.28039864e-10] [ 2.41862786e-09 2.00522031e-09 -5.28039864e-10] [ 2.41862786e-09 -2.00522031e-09 -5.28039864e-10] [ 4.48464646e-09 8.48433351e-10 -1.26812282e-09] [ 4.48464646e-09 -8.48433351e-10 -1.26812282e-09] [ 4.48464646e-09 8.48433351e-10 -1.26812282e-09] [ 4.48464646e-09 -8.48433351e-10 -1.26812282e-09] [-8.01119168e-09 5.26419968e-09 3.37799001e-09] [-8.01119168e-09 -5.26419968e-09 3.37799001e-09] [-8.01119168e-09 5.26419968e-09 3.37799001e-09] [-8.01119168e-09 -5.26419968e-09 3.37799001e-09]] stress = [ 1.82947737e-10 -8.56295692e-11 -8.90978177e-11 3.32754969e-31 -1.52711866e-10 -5.89782858e-31] energy per atom = -9.041541463774612 =============================================== 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