element(s): ['Ce', 'O'] AFLOW prototype label: A7B12_hR19_148_af_2f Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.475167', '0.93266158', '0.60595724', '0.30348989', '0.13953899', '0.58379142', '0.17740246', '0.43403903', '0.3166998', '0.069462061', '0.93581727'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.78987695 0.04617215 0.34966204] [0.03562806 0.22100851 0.39841097] [0.49515756 0.37119765 0.44065971]] spacegroup = 148 cell = [[10.4752, 0, 0], [-5.2376, 9.0717893097228, 0], [0, 0, 9.7698]] ========================================= Step Time Energy fmax BFGS: 0 17:01:31 -399.070313 1.5833 BFGS: 1 17:01:31 -399.395906 1.5801 BFGS: 2 17:01:31 -400.003208 1.5672 BFGS: 3 17:01:31 -400.498044 1.5491 BFGS: 4 17:01:31 -400.904527 1.5272 BFGS: 5 17:01:31 -401.241938 1.5026 BFGS: 6 17:01:31 -401.525741 1.4763 BFGS: 7 17:01:31 -401.768302 1.4487 BFGS: 8 17:01:31 -401.979433 1.4204 BFGS: 9 17:01:31 -402.166837 1.3916 BFGS: 10 17:01:31 -402.336470 1.3625 BFGS: 11 17:01:31 -402.492870 1.3332 BFGS: 12 17:01:32 -402.639436 1.3037 BFGS: 13 17:01:32 -402.778678 1.2741 BFGS: 14 17:01:32 -402.912419 1.2444 BFGS: 15 17:01:32 -403.041963 1.2145 BFGS: 16 17:01:32 -403.168228 1.1844 BFGS: 17 17:01:32 -403.291845 1.1541 BFGS: 18 17:01:32 -403.413237 1.1237 BFGS: 19 17:01:32 -403.532670 1.0930 BFGS: 20 17:01:32 -403.650300 1.0621 BFGS: 21 17:01:32 -403.766200 1.0311 BFGS: 22 17:01:33 -403.880387 0.9998 BFGS: 23 17:01:33 -403.992831 0.9683 BFGS: 24 17:01:33 -404.103474 0.9366 BFGS: 25 17:01:33 -404.212237 0.9047 BFGS: 26 17:01:33 -404.319024 0.8726 BFGS: 27 17:01:34 -404.423731 0.8403 BFGS: 28 17:01:34 -404.526247 0.8078 BFGS: 29 17:01:34 -404.626455 0.7751 BFGS: 30 17:01:35 -404.724240 0.7422 BFGS: 31 17:01:35 -404.819480 0.7091 BFGS: 32 17:01:35 -404.912057 0.6758 BFGS: 33 17:01:36 -405.001851 0.6423 BFGS: 34 17:01:36 -405.088740 0.6085 BFGS: 35 17:01:37 -405.172601 0.5746 BFGS: 36 17:01:37 -405.253309 0.5404 BFGS: 37 17:01:37 -405.330736 0.5060 BFGS: 38 17:01:37 -405.404746 0.4713 BFGS: 39 17:01:38 -405.475200 0.4364 BFGS: 40 17:01:38 -405.541946 0.4011 BFGS: 41 17:01:38 -405.604823 0.3656 BFGS: 42 17:01:38 -405.663653 0.3297 BFGS: 43 17:01:38 -405.718243 0.2934 BFGS: 44 17:01:38 -405.768372 0.2567 BFGS: 45 17:01:39 -405.813796 0.2196 BFGS: 46 17:01:39 -405.854232 0.1983 BFGS: 47 17:01:39 -405.889354 0.1774 BFGS: 48 17:01:39 -405.918780 0.1532 BFGS: 49 17:01:40 -405.942071 0.1244 BFGS: 50 17:01:40 -405.958770 0.0894 BFGS: 51 17:01:41 -405.965360 0.0885 BFGS: 52 17:01:41 -405.976926 0.0602 BFGS: 53 17:01:42 -405.979184 0.0644 BFGS: 54 17:01:42 -405.979547 0.0743 BFGS: 55 17:01:43 -405.979866 0.0756 BFGS: 56 17:01:43 -405.980608 0.0706 BFGS: 57 17:01:43 -405.981441 0.0602 BFGS: 58 17:01:44 -405.982166 0.0497 BFGS: 59 17:01:44 -405.982756 0.0433 BFGS: 60 17:01:44 -405.983597 0.0472 BFGS: 61 17:01:45 -405.984851 0.0482 BFGS: 62 17:01:45 -405.986483 0.0423 BFGS: 63 17:01:45 -405.988040 0.0457 BFGS: 64 17:01:46 -405.989109 0.0414 BFGS: 65 17:01:46 -405.989761 0.0251 BFGS: 66 17:01:47 -405.990252 0.0129 BFGS: 67 17:01:47 -405.990643 0.0101 BFGS: 68 17:01:47 -405.990889 0.0087 BFGS: 69 17:01:48 -405.991028 0.0055 BFGS: 70 17:01:48 -405.991097 0.0037 BFGS: 71 17:01:48 -405.991094 0.0030 BFGS: 72 17:01:49 -405.991068 0.0022 BFGS: 73 17:01:49 -405.991058 0.0011 BFGS: 74 17:01:50 -405.991060 0.0003 BFGS: 75 17:01:50 -405.991066 0.0002 BFGS: 76 17:01:50 -405.991068 0.0001 BFGS: 77 17:01:51 -405.991069 0.0001 BFGS: 78 17:01:51 -405.991069 0.0000 BFGS: 79 17:01:51 -405.991069 0.0000 BFGS: 80 17:01:52 -405.991068 0.0000 BFGS: 81 17:01:52 -405.991068 0.0000 BFGS: 82 17:01:53 -405.991068 0.0000 BFGS: 83 17:01:53 -405.991068 0.0000 BFGS: 84 17:01:53 -405.991068 0.0000 BFGS: 85 17:01:54 -405.991068 0.0000 BFGS: 86 17:01:54 -405.991068 0.0000 BFGS: 87 17:01:54 -405.991068 0.0000 BFGS: 88 17:01:55 -405.991068 0.0000 BFGS: 89 17:01:55 -405.991068 0.0000 BFGS: 90 17:01:56 -405.991068 0.0000 BFGS: 91 17:01:56 -405.991068 0.0000 BFGS: 92 17:01:57 -405.991068 0.0000 BFGS: 93 17:01:57 -405.991068 0.0000 BFGS: 94 17:01:58 -405.991068 0.0000 BFGS: 95 17:01:58 -405.991068 0.0000 BFGS: 96 17:01:58 -405.991068 0.0000 BFGS: 97 17:01:59 -405.991068 0.0000 Minimization converged after 97 steps. Maximum force component: 7.434918200662119e-09 eV/Angstrom Maximum stress component: 2.2125245630572878e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', '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', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 7.53252600e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.00696032e-01 4.82866199e-02 3.40092168e-01] [9.51713380e-01 7.52409412e-01 3.40092168e-01] [2.47590588e-01 1.99303968e-01 3.40092168e-01] [4.67362699e-01 3.81619953e-01 6.73425501e-01] [6.18380047e-01 8.57427454e-02 6.73425501e-01] [9.14257255e-01 5.32637301e-01 6.73425501e-01] [1.34029365e-01 7.14953287e-01 6.75883462e-03] [2.85046713e-01 4.19076079e-01 6.75883462e-03] [5.80923921e-01 8.65970635e-01 6.75883462e-03] [1.99303968e-01 9.51713380e-01 6.59907832e-01] [4.82866199e-02 2.47590588e-01 6.59907832e-01] [7.52409412e-01 8.00696032e-01 6.59907832e-01] [8.65970635e-01 2.85046713e-01 9.93241165e-01] [7.14953287e-01 5.80923921e-01 9.93241165e-01] [4.19076079e-01 1.34029365e-01 9.93241165e-01] [5.32637301e-01 6.18380047e-01 3.26574499e-01] [3.81619953e-01 9.14257255e-01 3.26574499e-01] [8.57427454e-02 4.67362699e-01 3.26574499e-01] [4.16407617e-02 2.25470288e-01 4.04679584e-01] [7.74529712e-01 8.16170474e-01 4.04679584e-01] [1.83829526e-01 9.58359238e-01 4.04679584e-01] [7.08307428e-01 5.58803621e-01 7.38012918e-01] [4.41196379e-01 1.49503807e-01 7.38012918e-01] [8.50496193e-01 2.91692572e-01 7.38012918e-01] [3.74974095e-01 8.92136954e-01 7.13462512e-02] [1.07863046e-01 4.82837141e-01 7.13462512e-02] [5.17162859e-01 6.25025905e-01 7.13462512e-02] [9.58359238e-01 7.74529712e-01 5.95320416e-01] [2.25470288e-01 1.83829526e-01 5.95320416e-01] [8.16170474e-01 4.16407617e-02 5.95320416e-01] [6.25025905e-01 1.07863046e-01 9.28653749e-01] [8.92136954e-01 5.17162859e-01 9.28653749e-01] [4.82837141e-01 3.74974095e-01 9.28653749e-01] [2.91692572e-01 4.41196379e-01 2.61987082e-01] [5.58803621e-01 8.50496193e-01 2.61987082e-01] [1.49503807e-01 7.08307428e-01 2.61987082e-01] [4.85901213e-01 3.76290597e-01 4.30065183e-01] [6.23709403e-01 1.09610616e-01 4.30065183e-01] [8.90389384e-01 5.14098787e-01 4.30065183e-01] [1.52567879e-01 7.09623930e-01 7.63398516e-01] [2.90376070e-01 4.42943949e-01 7.63398516e-01] [5.57056051e-01 8.47432121e-01 7.63398516e-01] [8.19234546e-01 4.29572634e-02 9.67318498e-02] [9.57042737e-01 7.76277283e-01 9.67318498e-02] [2.23722717e-01 1.80765454e-01 9.67318498e-02] [5.14098787e-01 6.23709403e-01 5.69934817e-01] [3.76290597e-01 8.90389384e-01 5.69934817e-01] [1.09610616e-01 4.85901213e-01 5.69934817e-01] [1.80765454e-01 9.57042737e-01 9.03268150e-01] [4.29572634e-02 2.23722717e-01 9.03268150e-01] [7.76277283e-01 8.19234546e-01 9.03268150e-01] [8.47432121e-01 2.90376070e-01 2.36601484e-01] [7.09623930e-01 5.57056051e-01 2.36601484e-01] [4.42943949e-01 1.52567879e-01 2.36601484e-01]] cellpar = Cell([[10.13229045868278, -1.2919216034337464e-13, 3.3917695624934e-18], [-5.066145229341277, 8.774820935742028, 2.5483736087451927e-18], [3.1816169922613352e-18, -1.2761704434876486e-16, 9.318844139546117]]) forces = [[-5.68388823e-29 9.84478320e-29 -5.22757107e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.29549780e-09 2.23366354e-09 1.08425510e-10] [ 1.71333953e-09 -7.43491820e-09 1.08425510e-10] [ 5.58215827e-09 5.20125466e-09 1.08425510e-10] [-7.29549780e-09 2.23366354e-09 1.08425510e-10] [ 1.71333953e-09 -7.43491820e-09 1.08425510e-10] [ 5.58215827e-09 5.20125466e-09 1.08425510e-10] [-7.29549780e-09 2.23366354e-09 1.08425510e-10] [ 1.71333953e-09 -7.43491820e-09 1.08425510e-10] [ 5.58215827e-09 5.20125466e-09 1.08425510e-10] [ 7.29549780e-09 -2.23366354e-09 -1.08425510e-10] [-1.71333953e-09 7.43491820e-09 -1.08425510e-10] [-5.58215827e-09 -5.20125466e-09 -1.08425510e-10] [ 7.29549780e-09 -2.23366354e-09 -1.08425510e-10] [-1.71333953e-09 7.43491820e-09 -1.08425510e-10] [-5.58215827e-09 -5.20125466e-09 -1.08425510e-10] [ 7.29549780e-09 -2.23366354e-09 -1.08425510e-10] [-1.71333953e-09 7.43491820e-09 -1.08425510e-10] [-5.58215827e-09 -5.20125466e-09 -1.08425510e-10] [ 1.22560437e-09 -6.24011887e-10 -1.21413263e-09] [-7.23920365e-11 1.37341046e-09 -1.21413263e-09] [-1.15321233e-09 -7.49398572e-10 -1.21413263e-09] [ 1.22560437e-09 -6.24011887e-10 -1.21413263e-09] [-7.23920365e-11 1.37341046e-09 -1.21413263e-09] [-1.15321233e-09 -7.49398572e-10 -1.21413263e-09] [ 1.22560437e-09 -6.24011887e-10 -1.21413263e-09] [-7.23920365e-11 1.37341046e-09 -1.21413263e-09] [-1.15321233e-09 -7.49398572e-10 -1.21413263e-09] [-1.22560437e-09 6.24011887e-10 1.21413263e-09] [ 7.23920365e-11 -1.37341046e-09 1.21413263e-09] [ 1.15321233e-09 7.49398572e-10 1.21413263e-09] [-1.22560437e-09 6.24011887e-10 1.21413263e-09] [ 7.23920365e-11 -1.37341046e-09 1.21413263e-09] [ 1.15321233e-09 7.49398572e-10 1.21413263e-09] [-1.22560437e-09 6.24011887e-10 1.21413263e-09] [ 7.23920365e-11 -1.37341046e-09 1.21413263e-09] [ 1.15321233e-09 7.49398572e-10 1.21413263e-09] [-3.72912167e-09 -9.46756023e-10 2.73335382e-09] [ 2.68447560e-09 -2.75613609e-09 2.73335382e-09] [ 1.04464607e-09 3.70289211e-09 2.73335382e-09] [-3.72912167e-09 -9.46756023e-10 2.73335382e-09] [ 2.68447560e-09 -2.75613609e-09 2.73335382e-09] [ 1.04464607e-09 3.70289211e-09 2.73335382e-09] [-3.72912167e-09 -9.46756023e-10 2.73335382e-09] [ 2.68447560e-09 -2.75613609e-09 2.73335382e-09] [ 1.04464607e-09 3.70289211e-09 2.73335382e-09] [ 3.72912167e-09 9.46756023e-10 -2.73335382e-09] [-2.68447560e-09 2.75613609e-09 -2.73335382e-09] [-1.04464607e-09 -3.70289211e-09 -2.73335382e-09] [ 3.72912167e-09 9.46756023e-10 -2.73335382e-09] [-2.68447560e-09 2.75613609e-09 -2.73335382e-09] [-1.04464607e-09 -3.70289211e-09 -2.73335382e-09] [ 3.72912167e-09 9.46756023e-10 -2.73335382e-09] [-2.68447560e-09 2.75613609e-09 -2.73335382e-09] [-1.04464607e-09 -3.70289211e-09 -2.73335382e-09]] stress = [ 8.11120334e-11 8.11120334e-11 2.21252456e-10 -3.43891534e-27 -1.56774499e-27 -5.06074003e-27] energy per atom = -7.054027467729723 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0