element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 16:22:52 -249.396161 19.251226 BFGS: 1 16:22:53 -262.326229 10.042828 BFGS: 2 16:22:53 -265.296288 6.584864 BFGS: 3 16:22:53 -268.396286 2.479393 BFGS: 4 16:22:54 -269.627959 1.800991 BFGS: 5 16:22:55 -270.372604 1.210089 BFGS: 6 16:22:55 -271.008037 1.143337 BFGS: 7 16:22:56 -271.450835 0.964826 BFGS: 8 16:22:56 -271.664637 0.969311 BFGS: 9 16:22:57 -271.788224 0.966734 BFGS: 10 16:22:58 -271.896082 0.944901 BFGS: 11 16:22:58 -271.989683 0.881114 BFGS: 12 16:22:59 -272.048835 0.776320 BFGS: 13 16:23:00 -272.085954 0.698069 BFGS: 14 16:23:00 -272.127366 0.652260 BFGS: 15 16:23:00 -272.169419 0.614019 BFGS: 16 16:23:01 -272.214095 0.581326 BFGS: 17 16:23:01 -272.258032 0.558256 BFGS: 18 16:23:02 -272.301240 0.539573 BFGS: 19 16:23:02 -272.342943 0.513631 BFGS: 20 16:23:03 -272.385130 0.498895 BFGS: 21 16:23:03 -272.425792 0.480943 BFGS: 22 16:23:04 -272.465387 0.462514 BFGS: 23 16:23:04 -272.504272 0.443788 BFGS: 24 16:23:05 -272.541682 0.429815 BFGS: 25 16:23:05 -272.577902 0.422825 BFGS: 26 16:23:06 -272.612869 0.414331 BFGS: 27 16:23:06 -272.646524 0.404395 BFGS: 28 16:23:06 -272.678811 0.393086 BFGS: 29 16:23:07 -272.709675 0.380477 BFGS: 30 16:23:07 -272.739066 0.366632 BFGS: 31 16:23:08 -272.766938 0.351610 BFGS: 32 16:23:08 -272.793244 0.335462 BFGS: 33 16:23:08 -272.817942 0.318234 BFGS: 34 16:23:09 -272.840991 0.299962 BFGS: 35 16:23:09 -272.862350 0.280681 BFGS: 36 16:23:09 -272.881980 0.260382 BFGS: 37 16:23:10 -272.899843 0.239120 BFGS: 38 16:23:10 -272.915902 0.216896 BFGS: 39 16:23:10 -272.930118 0.193689 BFGS: 40 16:23:11 -272.942452 0.169467 BFGS: 41 16:23:11 -272.952863 0.144171 BFGS: 42 16:23:11 -272.961307 0.117696 BFGS: 43 16:23:12 -272.967736 0.089861 BFGS: 44 16:23:12 -272.972093 0.062325 BFGS: 45 16:23:12 -272.975808 0.059661 BFGS: 46 16:23:13 -272.977518 0.053293 BFGS: 47 16:23:13 -272.977810 0.056780 BFGS: 48 16:23:13 -272.978280 0.050342 BFGS: 49 16:23:14 -272.979704 0.045299 BFGS: 50 16:23:14 -272.981529 0.051313 BFGS: 51 16:23:14 -272.981970 0.058403 BFGS: 52 16:23:15 -272.982467 0.063972 BFGS: 53 16:23:15 -272.982602 0.064185 BFGS: 54 16:23:15 -272.982741 0.062416 BFGS: 55 16:23:16 -272.982814 0.062243 BFGS: 56 16:23:16 -272.982975 0.059612 BFGS: 57 16:23:16 -272.983073 0.057657 BFGS: 58 16:23:16 -272.983585 0.059071 BFGS: 59 16:23:17 -272.984097 0.074987 BFGS: 60 16:23:17 -272.985046 0.092788 BFGS: 61 16:23:17 -272.986373 0.101453 BFGS: 62 16:23:18 -272.988217 0.091065 BFGS: 63 16:23:18 -272.989723 0.054482 BFGS: 64 16:23:18 -272.990288 0.032613 BFGS: 65 16:23:19 -272.990706 0.020998 BFGS: 66 16:23:19 -272.990396 0.030210 BFGS: 67 16:23:19 -272.990741 0.014375 BFGS: 68 16:23:19 -272.990921 0.007136 BFGS: 69 16:23:20 -272.991003 0.001268 BFGS: 70 16:23:20 -272.990985 0.000842 BFGS: 71 16:23:20 -272.990974 0.000390 BFGS: 72 16:23:21 -272.990973 0.000171 BFGS: 73 16:23:21 -272.990973 0.000064 BFGS: 74 16:23:21 -272.990974 0.000014 BFGS: 75 16:23:22 -272.990974 0.000001 BFGS: 76 16:23:22 -272.990974 0.000000 BFGS: 77 16:23:22 -272.990974 0.000000 BFGS: 78 16:23:22 -272.990974 0.000000 Minimization converged after 78 steps. Maximum force component: 2.256235735557951e-09 eV/Angstrom Maximum stress component: 5.0069742421047644e-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', '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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [8.82539049e-01 8.82539049e-01 0.00000000e+00] [1.17460951e-01 1.17460951e-01 0.00000000e+00] [1.17460951e-01 8.82539049e-01 0.00000000e+00] [8.82539049e-01 1.17460951e-01 0.00000000e+00] [6.17460951e-01 6.17460951e-01 5.00000000e-01] [3.82539049e-01 3.82539049e-01 5.00000000e-01] [3.82539049e-01 6.17460951e-01 5.00000000e-01] [6.17460951e-01 3.82539049e-01 5.00000000e-01] [6.20902275e-01 6.20902275e-01 0.00000000e+00] [3.79097725e-01 3.79097725e-01 0.00000000e+00] [3.79097725e-01 6.20902275e-01 0.00000000e+00] [6.20902275e-01 3.79097725e-01 0.00000000e+00] [8.79097725e-01 8.79097725e-01 5.00000000e-01] [1.20902275e-01 1.20902275e-01 5.00000000e-01] [1.20902275e-01 8.79097725e-01 5.00000000e-01] [8.79097725e-01 1.20902275e-01 5.00000000e-01] [2.88607210e-01 0.00000000e+00 3.49883234e-32] [7.11392790e-01 0.00000000e+00 0.00000000e+00] [6.26883732e-34 2.88607210e-01 0.00000000e+00] [6.37231598e-34 7.11392790e-01 0.00000000e+00] [2.11392790e-01 5.00000000e-01 5.00000000e-01] [7.88607210e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.11392790e-01 5.00000000e-01] [5.00000000e-01 7.88607210e-01 5.00000000e-01] [8.88205542e-01 2.11004895e-01 2.41016721e-01] [1.11794458e-01 7.88995105e-01 2.41016721e-01] [7.88995105e-01 8.88205542e-01 2.41016721e-01] [2.11004895e-01 1.11794458e-01 2.41016721e-01] [1.11794458e-01 2.11004895e-01 7.58983279e-01] [8.88205542e-01 7.88995105e-01 7.58983279e-01] [2.11004895e-01 8.88205542e-01 7.58983279e-01] [7.88995105e-01 1.11794458e-01 7.58983279e-01] [6.11794458e-01 2.88995105e-01 2.58983279e-01] [3.88205542e-01 7.11004895e-01 2.58983279e-01] [7.11004895e-01 6.11794458e-01 2.58983279e-01] [2.88995105e-01 3.88205542e-01 2.58983279e-01] [3.88205542e-01 2.88995105e-01 7.41016721e-01] [6.11794458e-01 7.11004895e-01 7.41016721e-01] [2.88995105e-01 6.11794458e-01 7.41016721e-01] [7.11004895e-01 3.88205542e-01 7.41016721e-01]] cellpar = Cell([[11.432223365170247, -3.838899992042822e-35, 6.991182191044571e-40], [-9.862050836318226e-36, 11.432223365170243, -6.551497007989995e-16], [-6.600210250943489e-38, -2.9346907789845377e-16, 5.1747134723892625]]) forces = [[-3.60737363e-28 7.40820104e-45 -1.30628133e-28] [-1.15435956e-27 1.08221209e-28 -3.26570332e-29] [-9.01843407e-29 -4.32884835e-28 -1.63285166e-28] [-3.60737363e-29 -1.44294945e-27 1.30628133e-28] [-1.15435956e-27 7.21474726e-29 -2.12270716e-28] [ 8.65769671e-28 7.21474726e-29 -2.28599233e-28] [ 1.08221209e-28 2.30871912e-27 -1.32306428e-43] [ 1.80368681e-29 -2.88589890e-28 3.26570332e-29] [ 3.40874178e-10 3.40874178e-10 -1.95366153e-26] [-3.40874178e-10 -3.40874178e-10 1.95325332e-26] [-3.40874178e-10 3.40874178e-10 -1.95345742e-26] [ 3.40874178e-10 -3.40874178e-10 1.95330434e-26] [-3.40874178e-10 -3.40874178e-10 1.95360731e-26] [ 3.40874178e-10 3.40874178e-10 -1.95335537e-26] [ 3.40874178e-10 -3.40874178e-10 1.95345742e-26] [-3.40874178e-10 3.40874178e-10 -1.95355947e-26] [ 6.37747543e-11 6.37747543e-11 -3.71866896e-27] [-6.37747543e-11 -6.37747543e-11 3.58740299e-27] [-6.37747543e-11 6.37747543e-11 -3.65475812e-27] [ 6.37747543e-11 -6.37747543e-11 3.65475812e-27] [-6.37747543e-11 -6.37747543e-11 3.69813074e-27] [ 6.37747543e-11 6.37747543e-11 -3.63638854e-27] [ 6.37747543e-11 -6.37747543e-11 3.65475812e-27] [-6.37747543e-11 6.37747543e-11 -3.65475812e-27] [-2.25623574e-09 3.60737363e-29 2.04106458e-30] [ 2.25623574e-09 -9.01843407e-30 5.16959962e-46] [ 1.94635031e-45 -2.25623574e-09 1.29298748e-25] [-3.60737363e-29 2.25623574e-09 -1.29297727e-25] [ 2.25623574e-09 -3.60737363e-29 -1.53079843e-30] [-2.25623574e-09 -1.80368681e-29 3.06159687e-30] [-1.94635031e-45 2.25623574e-09 -1.29298748e-25] [ 1.94635031e-45 -2.25623574e-09 1.29298748e-25] [ 4.67432915e-10 1.27514817e-09 8.16346494e-11] [-4.67432915e-10 -1.27514817e-09 8.16346494e-11] [-1.27514817e-09 4.67432915e-10 8.16346494e-11] [ 1.27514817e-09 -4.67432915e-10 8.16346494e-11] [-4.67432915e-10 1.27514817e-09 -8.16346494e-11] [ 4.67432915e-10 -1.27514817e-09 -8.16346494e-11] [ 1.27514817e-09 4.67432915e-10 -8.16346494e-11] [-1.27514817e-09 -4.67432915e-10 -8.16346494e-11] [-4.67432915e-10 -1.27514817e-09 -8.16346494e-11] [ 4.67432915e-10 1.27514817e-09 -8.16346494e-11] [ 1.27514817e-09 -4.67432915e-10 -8.16346494e-11] [-1.27514817e-09 4.67432915e-10 -8.16346494e-11] [ 4.67432915e-10 -1.27514817e-09 8.16346494e-11] [-4.67432915e-10 1.27514817e-09 8.16346494e-11] [-1.27514817e-09 -4.67432915e-10 8.16346494e-11] [ 1.27514817e-09 4.67432915e-10 8.16346494e-11]] stress = [ 6.31064434e-12 6.31064434e-12 -5.00697424e-11 -2.50825873e-27 2.11335872e-49 -2.76572014e-64] energy per atom = -5.591298853259565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0