element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 15:07:02 -156.627473 3.8817 BFGS: 1 15:07:02 -149.311728 272.5096 BFGS: 2 15:07:02 -138.145485 112.0720 BFGS: 3 15:07:02 -151.012595 203.3663 BFGS: 4 15:07:02 -156.405711 46.6308 BFGS: 5 15:07:02 -156.679707 8.2301 BFGS: 6 15:07:02 -156.805099 2.8631 BFGS: 7 15:07:02 -156.985494 1.2150 BFGS: 8 15:07:02 -157.006342 0.8311 BFGS: 9 15:07:02 -157.019546 1.5347 BFGS: 10 15:07:03 -157.024204 3.3292 BFGS: 11 15:07:03 -157.025795 3.2877 BFGS: 12 15:07:03 -157.030366 2.5182 BFGS: 13 15:07:03 -157.036574 1.4307 BFGS: 14 15:07:04 -157.045876 1.4077 BFGS: 15 15:07:04 -157.058514 1.4305 BFGS: 16 15:07:04 -157.070838 1.4949 BFGS: 17 15:07:04 -157.082839 1.5876 BFGS: 18 15:07:04 -157.094482 1.6990 BFGS: 19 15:07:04 -157.105762 1.8226 BFGS: 20 15:07:04 -157.116664 1.9531 BFGS: 21 15:07:04 -157.127163 2.0865 BFGS: 22 15:07:04 -157.137220 2.2186 BFGS: 23 15:07:05 -157.146799 2.3651 BFGS: 24 15:07:05 -157.155869 2.8536 BFGS: 25 15:07:05 -157.164414 3.3180 BFGS: 26 15:07:05 -157.172437 3.7450 BFGS: 27 15:07:05 -157.179960 4.1217 BFGS: 28 15:07:05 -157.187029 4.4345 BFGS: 29 15:07:05 -157.193722 4.6683 BFGS: 30 15:07:06 -157.200158 4.8047 BFGS: 31 15:07:06 -157.206526 4.8184 BFGS: 32 15:07:06 -157.213135 4.6708 BFGS: 33 15:07:06 -157.220534 4.2896 BFGS: 34 15:07:06 -157.228897 3.6302 BFGS: 35 15:07:06 -157.236535 3.0931 BFGS: 36 15:07:07 -157.245360 2.4956 BFGS: 37 15:07:07 -157.251159 2.0459 BFGS: 38 15:07:07 -157.254286 1.6790 BFGS: 39 15:07:07 -157.255440 1.5077 BFGS: 40 15:07:07 -157.256503 1.4539 BFGS: 41 15:07:07 -157.258143 1.5688 BFGS: 42 15:07:07 -157.260197 1.9644 BFGS: 43 15:07:07 -157.262550 2.5132 BFGS: 44 15:07:07 -157.265973 2.9458 BFGS: 45 15:07:07 -157.270387 2.9055 BFGS: 46 15:07:07 -157.275651 2.4887 BFGS: 47 15:07:08 -157.280628 1.8798 BFGS: 48 15:07:08 -157.285068 1.1114 BFGS: 49 15:07:08 -157.287866 0.3681 BFGS: 50 15:07:08 -157.288477 0.2339 BFGS: 51 15:07:08 -157.288750 0.2006 BFGS: 52 15:07:08 -157.288796 0.2110 BFGS: 53 15:07:08 -157.288848 0.2264 BFGS: 54 15:07:08 -157.288881 0.2371 BFGS: 55 15:07:08 -157.288906 0.2476 BFGS: 56 15:07:08 -157.288902 0.2518 BFGS: 57 15:07:08 -157.288880 0.2520 BFGS: 58 15:07:08 -157.288859 0.2509 BFGS: 59 15:07:08 -157.288843 0.2503 BFGS: 60 15:07:09 -157.288835 0.2504 BFGS: 61 15:07:09 -157.288829 0.2510 BFGS: 62 15:07:09 -157.288829 0.2513 BFGS: 63 15:07:10 -157.288828 0.2523 BFGS: 64 15:07:10 -157.288828 0.2530 BFGS: 65 15:07:10 -157.288830 0.2547 BFGS: 66 15:07:10 -157.288832 0.2570 BFGS: 67 15:07:11 -157.288837 0.2607 BFGS: 68 15:07:11 -157.288846 0.2661 BFGS: 69 15:07:11 -157.288860 0.2733 BFGS: 70 15:07:12 -157.288884 0.2810 BFGS: 71 15:07:12 -157.288922 0.2830 BFGS: 72 15:07:12 -157.288971 0.2621 BFGS: 73 15:07:13 -157.289004 0.1909 BFGS: 74 15:07:13 -157.288979 0.0795 BFGS: 75 15:07:13 -157.288931 0.0090 BFGS: 76 15:07:13 -157.288921 0.0034 BFGS: 77 15:07:14 -157.288924 0.0007 BFGS: 78 15:07:14 -157.288925 0.0000 BFGS: 79 15:07:14 -157.288925 0.0000 BFGS: 80 15:07:14 -157.288925 0.0000 BFGS: 81 15:07:15 -157.288925 0.0000 BFGS: 82 15:07:15 -157.288925 0.0000 BFGS: 83 15:07:15 -157.288925 0.0000 BFGS: 84 15:07:15 -157.288925 0.0000 Minimization converged after 84 steps. Maximum force component: 1.9204665080612794e-09 eV/Angstrom Maximum stress component: 6.642223343107708e-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 = [[0.00000000e+00 2.50000000e-01 9.14084027e-01] [5.00000000e-01 7.50000000e-01 4.14084027e-01] [4.07112115e-17 7.50000000e-01 5.85915973e-01] [5.00000000e-01 2.50000000e-01 8.59159729e-02] [2.50000000e-01 3.57616184e-01 2.73469689e-16] [2.50000000e-01 6.42383816e-01 5.00000000e-01] [7.50000000e-01 8.57616184e-01 5.00000000e-01] [7.50000000e-01 1.42383816e-01 2.51756515e-16] [3.69206531e-01 7.60863990e-01 9.86232200e-02] [1.30793469e-01 2.39136010e-01 5.98623220e-01] [6.30793469e-01 2.60863990e-01 4.01376780e-01] [8.69206531e-01 7.39136010e-01 9.01376780e-01] [8.69206531e-01 2.60863990e-01 5.98623220e-01] [6.30793469e-01 7.39136010e-01 9.86232200e-02] [1.30793469e-01 7.60863990e-01 9.01376780e-01] [3.69206531e-01 2.39136010e-01 4.01376780e-01] [6.91875734e-01 0.00000000e+00 2.50000000e-01] [8.08124266e-01 0.00000000e+00 7.50000000e-01] [3.08124266e-01 5.00000000e-01 2.50000000e-01] [1.91875734e-01 5.00000000e-01 7.50000000e-01] [4.36215657e-01 0.00000000e+00 2.50000000e-01] [6.37843427e-02 0.00000000e+00 7.50000000e-01] [5.63784343e-01 5.00000000e-01 2.50000000e-01] [9.36215657e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[15.360412244696054, 8.362975727850599e-32, 5.7841508228707506e-15], [0.0, 4.197874387166642, 1.5031940264539642e-17], [0.0, 1.6605936253752733e-17, 4.898786105847338]]) forces = [[ 0.00000000e+00 3.17324274e-28 8.57960402e-11] [ 7.75502637e-28 2.90831962e-28 8.57960402e-11] [ 0.00000000e+00 -3.17324274e-28 -8.57960402e-11] [ 7.75502637e-28 -2.90831962e-28 -8.57960402e-11] [ 1.55100527e-27 6.21242989e-10 2.22457526e-27] [ 1.55100527e-27 -6.21242989e-10 -2.22457526e-27] [ 3.10201055e-27 6.21242989e-10 2.34823801e-27] [ 3.10201055e-27 -6.21242989e-10 -2.34823801e-27] [-4.84885748e-10 -4.19120110e-10 -3.41267208e-10] [ 4.84885748e-10 4.19120110e-10 -3.41267208e-10] [ 4.84885748e-10 -4.19120110e-10 3.41267208e-10] [-4.84885748e-10 4.19120110e-10 3.41267208e-10] [-4.84885748e-10 -4.19120110e-10 -3.41267208e-10] [ 4.84885748e-10 4.19120110e-10 -3.41267208e-10] [ 4.84885748e-10 -4.19120110e-10 3.41267208e-10] [-4.84885748e-10 4.19120110e-10 3.41267208e-10] [-6.50787450e-10 -3.54321197e-42 -2.45061962e-25] [ 6.50787450e-10 3.54321197e-42 2.45061962e-25] [ 6.50787450e-10 3.54321197e-42 2.45061962e-25] [-6.50787450e-10 -3.54321197e-42 -2.45061962e-25] [ 1.92046651e-09 1.04559790e-41 7.23175118e-25] [-1.92046651e-09 -1.04559790e-41 -7.23175118e-25] [-1.92046651e-09 -1.04559790e-41 -7.23175118e-25] [ 1.92046651e-09 1.04559790e-41 7.23175118e-25]] stress = [6.64222334e-11 6.37235182e-11 9.26273727e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.457692120111996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0