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 16:53:32 -399.070313 1.583318 BFGS: 1 16:53:33 -399.395906 1.580077 BFGS: 2 16:53:33 -400.003208 1.567188 BFGS: 3 16:53:34 -400.498044 1.549089 BFGS: 4 16:53:34 -400.904527 1.527199 BFGS: 5 16:53:34 -401.241938 1.502640 BFGS: 6 16:53:35 -401.525741 1.476270 BFGS: 7 16:53:36 -401.768302 1.448712 BFGS: 8 16:53:36 -401.979433 1.420397 BFGS: 9 16:53:37 -402.166837 1.391607 BFGS: 10 16:53:38 -402.336470 1.362513 BFGS: 11 16:53:39 -402.492870 1.333212 BFGS: 12 16:53:39 -402.639436 1.303749 BFGS: 13 16:53:40 -402.778678 1.274140 BFGS: 14 16:53:40 -402.912419 1.244382 BFGS: 15 16:53:41 -403.041963 1.214466 BFGS: 16 16:53:41 -403.168228 1.184382 BFGS: 17 16:53:41 -403.291845 1.154116 BFGS: 18 16:53:42 -403.413237 1.123659 BFGS: 19 16:53:42 -403.532670 1.093003 BFGS: 20 16:53:43 -403.650300 1.062143 BFGS: 21 16:53:43 -403.766200 1.031075 BFGS: 22 16:53:43 -403.880387 0.999798 BFGS: 23 16:53:44 -403.992831 0.968312 BFGS: 24 16:53:44 -404.103474 0.936617 BFGS: 25 16:53:45 -404.212237 0.904717 BFGS: 26 16:53:45 -404.319024 0.872612 BFGS: 27 16:53:46 -404.423731 0.840306 BFGS: 28 16:53:46 -404.526247 0.807799 BFGS: 29 16:53:46 -404.626455 0.775092 BFGS: 30 16:53:48 -404.724240 0.742187 BFGS: 31 16:53:49 -404.819480 0.709080 BFGS: 32 16:53:49 -404.912057 0.675772 BFGS: 33 16:53:49 -405.001851 0.642256 BFGS: 34 16:53:50 -405.088740 0.608528 BFGS: 35 16:53:51 -405.172601 0.574579 BFGS: 36 16:53:51 -405.253309 0.540400 BFGS: 37 16:53:52 -405.330736 0.505979 BFGS: 38 16:53:53 -405.404746 0.471302 BFGS: 39 16:53:54 -405.475200 0.436352 BFGS: 40 16:53:54 -405.541946 0.401110 BFGS: 41 16:53:55 -405.604823 0.365553 BFGS: 42 16:53:56 -405.663653 0.329654 BFGS: 43 16:53:57 -405.718243 0.293384 BFGS: 44 16:53:57 -405.768372 0.256707 BFGS: 45 16:53:58 -405.813796 0.219579 BFGS: 46 16:53:59 -405.854232 0.198333 BFGS: 47 16:54:00 -405.889354 0.177444 BFGS: 48 16:54:01 -405.918780 0.153211 BFGS: 49 16:54:02 -405.942071 0.124371 BFGS: 50 16:54:02 -405.958770 0.089396 BFGS: 51 16:54:03 -405.965360 0.088518 BFGS: 52 16:54:03 -405.976926 0.060180 BFGS: 53 16:54:04 -405.979184 0.064391 BFGS: 54 16:54:04 -405.979547 0.074291 BFGS: 55 16:54:05 -405.979866 0.075560 BFGS: 56 16:54:05 -405.980608 0.070569 BFGS: 57 16:54:06 -405.981441 0.060180 BFGS: 58 16:54:07 -405.982166 0.049707 BFGS: 59 16:54:07 -405.982756 0.043316 BFGS: 60 16:54:07 -405.983597 0.047162 BFGS: 61 16:54:07 -405.984851 0.048179 BFGS: 62 16:54:08 -405.986483 0.042346 BFGS: 63 16:54:08 -405.988040 0.045698 BFGS: 64 16:54:08 -405.989109 0.041354 BFGS: 65 16:54:08 -405.989761 0.025088 BFGS: 66 16:54:08 -405.990252 0.012893 BFGS: 67 16:54:08 -405.990643 0.010137 BFGS: 68 16:54:09 -405.990889 0.008678 BFGS: 69 16:54:09 -405.991028 0.005453 BFGS: 70 16:54:09 -405.991097 0.003664 BFGS: 71 16:54:10 -405.991094 0.003020 BFGS: 72 16:54:11 -405.991068 0.002165 BFGS: 73 16:54:11 -405.991058 0.001077 BFGS: 74 16:54:11 -405.991060 0.000313 BFGS: 75 16:54:12 -405.991066 0.000158 BFGS: 76 16:54:12 -405.991068 0.000110 BFGS: 77 16:54:13 -405.991069 0.000078 BFGS: 78 16:54:13 -405.991069 0.000035 BFGS: 79 16:54:13 -405.991069 0.000025 BFGS: 80 16:54:14 -405.991068 0.000012 BFGS: 81 16:54:14 -405.991068 0.000007 BFGS: 82 16:54:15 -405.991068 0.000006 BFGS: 83 16:54:15 -405.991068 0.000004 BFGS: 84 16:54:16 -405.991068 0.000004 BFGS: 85 16:54:16 -405.991068 0.000004 BFGS: 86 16:54:17 -405.991068 0.000003 BFGS: 87 16:54:17 -405.991068 0.000002 BFGS: 88 16:54:18 -405.991068 0.000001 BFGS: 89 16:54:18 -405.991068 0.000000 BFGS: 90 16:54:19 -405.991068 0.000000 BFGS: 91 16:54:19 -405.991068 0.000000 BFGS: 92 16:54:19 -405.991068 0.000000 BFGS: 93 16:54:20 -405.991068 0.000000 BFGS: 94 16:54:20 -405.991068 0.000000 BFGS: 95 16:54:21 -405.991068 0.000000 BFGS: 96 16:54:21 -405.991068 0.000000 BFGS: 97 16:54:22 -405.991068 0.000000 Minimization converged after 97 steps. Maximum force component: 7.42174314395825e-09 eV/Angstrom Maximum stress component: 2.153058826804866e-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. 0. 0. ] [0.66666667 0.33333333 0.33333333] [0.33333333 0.66666667 0.66666667] [0.80069603 0.04828662 0.34009217] [0.95171338 0.75240941 0.34009217] [0.24759059 0.19930397 0.34009217] [0.4673627 0.38161995 0.6734255 ] [0.61838005 0.08574275 0.6734255 ] [0.91425725 0.5326373 0.6734255 ] [0.13402937 0.71495329 0.00675883] [0.28504671 0.41907608 0.00675883] [0.58092392 0.86597063 0.00675883] [0.19930397 0.95171338 0.65990783] [0.04828662 0.24759059 0.65990783] [0.75240941 0.80069603 0.65990783] [0.86597063 0.28504671 0.99324117] [0.71495329 0.58092392 0.99324117] [0.41907608 0.13402937 0.99324117] [0.5326373 0.61838005 0.3265745 ] [0.38161995 0.91425725 0.3265745 ] [0.08574275 0.4673627 0.3265745 ] [0.04164076 0.22547029 0.40467958] [0.77452971 0.81617047 0.40467958] [0.18382953 0.95835924 0.40467958] [0.70830743 0.55880362 0.73801292] [0.44119638 0.14950381 0.73801292] [0.85049619 0.29169257 0.73801292] [0.37497409 0.89213695 0.07134625] [0.10786305 0.48283714 0.07134625] [0.51716286 0.62502591 0.07134625] [0.95835924 0.77452971 0.59532042] [0.22547029 0.18382953 0.59532042] [0.81617047 0.04164076 0.59532042] [0.62502591 0.10786305 0.92865375] [0.89213695 0.51716286 0.92865375] [0.48283714 0.37497409 0.92865375] [0.29169257 0.44119638 0.26198708] [0.55880362 0.85049619 0.26198708] [0.14950381 0.70830743 0.26198708] [0.48590121 0.3762906 0.43006518] [0.6237094 0.10961062 0.43006518] [0.89038938 0.51409879 0.43006518] [0.15256788 0.70962393 0.76339852] [0.29037607 0.44294395 0.76339852] [0.55705605 0.84743212 0.76339852] [0.81923455 0.04295726 0.09673185] [0.95704274 0.77627728 0.09673185] [0.22372272 0.18076545 0.09673185] [0.51409879 0.6237094 0.56993482] [0.3762906 0.89038938 0.56993482] [0.10961062 0.48590121 0.56993482] [0.18076545 0.95704274 0.90326815] [0.04295726 0.22372272 0.90326815] [0.77627728 0.81923455 0.90326815] [0.84743212 0.29037607 0.23660148] [0.70962393 0.55705605 0.23660148] [0.44294395 0.15256788 0.23660148]] cellpar = Cell([[10.13229045866305, 2.716290886079239e-13, 3.391769562481082e-18], [-5.066145229331763, 8.774820935724748, 2.5483736084530018e-18], [3.181616992234375e-18, -1.276170443488376e-16, 9.318844139549276]]) forces = [[-1.13677765e-28 -3.04750320e-42 -3.80534671e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.27933105e-09 2.23531506e-09 1.05252773e-10] [ 1.70382590e-09 -7.42174314e-09 1.05252773e-10] [ 5.57550515e-09 5.18642809e-09 1.05252773e-10] [-7.27933105e-09 2.23531506e-09 1.05252773e-10] [ 1.70382590e-09 -7.42174314e-09 1.05252773e-10] [ 5.57550515e-09 5.18642809e-09 1.05252773e-10] [-7.27933105e-09 2.23531506e-09 1.05252773e-10] [ 1.70382590e-09 -7.42174314e-09 1.05252773e-10] [ 5.57550515e-09 5.18642809e-09 1.05252773e-10] [ 7.27933105e-09 -2.23531506e-09 -1.05252773e-10] [-1.70382590e-09 7.42174314e-09 -1.05252773e-10] [-5.57550515e-09 -5.18642809e-09 -1.05252773e-10] [ 7.27933105e-09 -2.23531506e-09 -1.05252773e-10] [-1.70382590e-09 7.42174314e-09 -1.05252773e-10] [-5.57550515e-09 -5.18642809e-09 -1.05252773e-10] [ 7.27933105e-09 -2.23531506e-09 -1.05252773e-10] [-1.70382590e-09 7.42174314e-09 -1.05252773e-10] [-5.57550515e-09 -5.18642809e-09 -1.05252773e-10] [ 1.21984855e-09 -6.29536213e-10 -1.20908668e-09] [-6.47299216e-11 1.37118794e-09 -1.20908668e-09] [-1.15511863e-09 -7.41651726e-10 -1.20908668e-09] [ 1.21984855e-09 -6.29536213e-10 -1.20908668e-09] [-6.47299216e-11 1.37118794e-09 -1.20908668e-09] [-1.15511863e-09 -7.41651726e-10 -1.20908668e-09] [ 1.21984855e-09 -6.29536213e-10 -1.20908668e-09] [-6.47299216e-11 1.37118794e-09 -1.20908668e-09] [-1.15511863e-09 -7.41651726e-10 -1.20908668e-09] [-1.21984855e-09 6.29536213e-10 1.20908668e-09] [ 6.47299216e-11 -1.37118794e-09 1.20908668e-09] [ 1.15511863e-09 7.41651726e-10 1.20908668e-09] [-1.21984855e-09 6.29536213e-10 1.20908668e-09] [ 6.47299216e-11 -1.37118794e-09 1.20908668e-09] [ 1.15511863e-09 7.41651726e-10 1.20908668e-09] [-1.21984855e-09 6.29536213e-10 1.20908668e-09] [ 6.47299216e-11 -1.37118794e-09 1.20908668e-09] [ 1.15511863e-09 7.41651726e-10 1.20908668e-09] [-4.35273070e-09 -8.28258617e-10 3.00452393e-09] [ 2.89365835e-09 -3.35544605e-09 3.00452393e-09] [ 1.45907235e-09 4.18370467e-09 3.00452393e-09] [-4.35273070e-09 -8.28258617e-10 3.00452393e-09] [ 2.89365835e-09 -3.35544605e-09 3.00452393e-09] [ 1.45907235e-09 4.18370467e-09 3.00452393e-09] [-4.35273070e-09 -8.28258617e-10 3.00452393e-09] [ 2.89365835e-09 -3.35544605e-09 3.00452393e-09] [ 1.45907235e-09 4.18370467e-09 3.00452393e-09] [ 4.35273070e-09 8.28258617e-10 -3.00452393e-09] [-2.89365835e-09 3.35544605e-09 -3.00452393e-09] [-1.45907235e-09 -4.18370467e-09 -3.00452393e-09] [ 4.35273070e-09 8.28258617e-10 -3.00452393e-09] [-2.89365835e-09 3.35544605e-09 -3.00452393e-09] [-1.45907235e-09 -4.18370467e-09 -3.00452393e-09] [ 4.35273070e-09 8.28258617e-10 -3.00452393e-09] [-2.89365835e-09 3.35544605e-09 -3.00452393e-09] [-1.45907235e-09 -4.18370467e-09 -3.00452393e-09]] stress = [ 6.61036524e-11 6.61036524e-11 2.15305883e-10 -3.33464658e-27 -1.52122909e-27 1.69895922e-26] energy per atom = -7.054027467692069 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0