element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_jk2l_n Parameter names: ['a', 'c/a', 'x1', '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: ['12.865', '0.3025651', '0.70410438', '0.59847704', '0.55929149', '0.77813309', '0.094857259', '0.66576469', '0.84538633'] 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 = [[0.70410438 0. 0. ] [0.59847704 0. 0.5 ] [0.55929149 0.44070851 0. ] [0.77813309 0.22186691 0. ] [0.09485726 0.66576469 0.84538633]] spacegroup = 177 cell = [[12.865, 0, 0], [-6.4325, 11.141416819687, 0], [0, 0, 3.8925]] ========================================= Step Time Energy fmax BFGS: 0 11:24:59 -167.595612 12.3160 BFGS: 1 11:24:59 -175.705132 13.9564 BFGS: 2 11:25:00 -184.620215 14.8676 BFGS: 3 11:25:00 -193.335241 13.0943 BFGS: 4 11:25:01 -199.658059 6.5222 BFGS: 5 11:25:01 -202.527137 2.3830 BFGS: 6 11:25:02 -203.850089 1.4460 BFGS: 7 11:25:02 -204.180104 1.1548 BFGS: 8 11:25:03 -204.528419 1.2465 BFGS: 9 11:25:03 -204.829404 0.7744 BFGS: 10 11:25:04 -204.993466 0.8509 BFGS: 11 11:25:04 -205.187292 0.9362 BFGS: 12 11:25:05 -205.412136 0.9461 BFGS: 13 11:25:05 -205.630571 0.8772 BFGS: 14 11:25:06 -205.871751 0.8030 BFGS: 15 11:25:07 -205.964666 1.7535 BFGS: 16 11:25:07 -206.188532 1.0895 BFGS: 17 11:25:08 -206.323186 0.9738 BFGS: 18 11:25:08 -206.450938 0.8264 BFGS: 19 11:25:09 -206.558608 0.7201 BFGS: 20 11:25:09 -206.611612 0.6571 BFGS: 21 11:25:10 -206.651965 0.6056 BFGS: 22 11:25:10 -206.701371 0.5452 BFGS: 23 11:25:10 -206.763348 0.5414 BFGS: 24 11:25:11 -206.827143 0.5866 BFGS: 25 11:25:11 -206.893580 0.5874 BFGS: 26 11:25:12 -206.958401 0.5671 BFGS: 27 11:25:12 -207.021986 0.5293 BFGS: 28 11:25:12 -207.082207 0.4888 BFGS: 29 11:25:13 -207.139956 0.4390 BFGS: 30 11:25:13 -207.193452 0.4093 BFGS: 31 11:25:13 -207.243520 0.3851 BFGS: 32 11:25:14 -207.288432 0.3570 BFGS: 33 11:25:14 -207.328984 0.3190 BFGS: 34 11:25:15 -207.363621 0.2796 BFGS: 35 11:25:15 -207.393194 0.2703 BFGS: 36 11:25:15 -207.416560 0.2664 BFGS: 37 11:25:16 -207.434976 0.2669 BFGS: 38 11:25:16 -207.447399 0.2656 BFGS: 39 11:25:17 -207.453008 0.2693 BFGS: 40 11:25:17 -207.459175 0.2718 BFGS: 41 11:25:18 -207.463084 0.2727 BFGS: 42 11:25:18 -207.471848 0.2912 BFGS: 43 11:25:18 -207.481044 0.4022 BFGS: 44 11:25:19 -207.496117 0.5310 BFGS: 45 11:25:19 -207.518864 0.6540 BFGS: 46 11:25:20 -207.548936 0.7322 BFGS: 47 11:25:20 -207.583042 0.7356 BFGS: 48 11:25:21 -207.615034 0.6602 BFGS: 49 11:25:21 -207.641928 0.5224 BFGS: 50 11:25:21 -207.662667 0.3511 BFGS: 51 11:25:22 -207.676326 0.2971 BFGS: 52 11:25:22 -207.691421 0.2940 BFGS: 53 11:25:22 -207.702661 0.2798 BFGS: 54 11:25:23 -207.720005 0.2751 BFGS: 55 11:25:23 -207.737401 0.3333 BFGS: 56 11:25:24 -207.756331 0.3607 BFGS: 57 11:25:24 -207.775364 0.3593 BFGS: 58 11:25:24 -207.792857 0.3318 BFGS: 59 11:25:25 -207.806994 0.2803 BFGS: 60 11:25:25 -207.816403 0.2125 BFGS: 61 11:25:25 -207.825110 0.1490 BFGS: 62 11:25:26 -207.832644 0.1218 BFGS: 63 11:25:26 -207.838285 0.1374 BFGS: 64 11:25:27 -207.843086 0.1495 BFGS: 65 11:25:27 -207.847669 0.1463 BFGS: 66 11:25:28 -207.851636 0.1271 BFGS: 67 11:25:28 -207.855396 0.1244 BFGS: 68 11:25:28 -207.858335 0.1294 BFGS: 69 11:25:28 -207.860610 0.1291 BFGS: 70 11:25:28 -207.862693 0.1222 BFGS: 71 11:25:29 -207.865419 0.1093 BFGS: 72 11:25:29 -207.870253 0.1591 BFGS: 73 11:25:29 -207.876346 0.2015 BFGS: 74 11:25:29 -207.882986 0.2151 BFGS: 75 11:25:29 -207.889234 0.1993 BFGS: 76 11:25:30 -207.894800 0.1508 BFGS: 77 11:25:30 -207.897797 0.0688 BFGS: 78 11:25:30 -207.898329 0.0397 BFGS: 79 11:25:30 -207.898758 0.0321 BFGS: 80 11:25:31 -207.898866 0.0304 BFGS: 81 11:25:31 -207.899023 0.0277 BFGS: 82 11:25:31 -207.899071 0.0259 BFGS: 83 11:25:31 -207.899063 0.0226 BFGS: 84 11:25:32 -207.899013 0.0192 BFGS: 85 11:25:32 -207.898977 0.0152 BFGS: 86 11:25:32 -207.898987 0.0107 BFGS: 87 11:25:32 -207.899060 0.0081 BFGS: 88 11:25:32 -207.899168 0.0057 BFGS: 89 11:25:32 -207.899241 0.0022 BFGS: 90 11:25:32 -207.899261 0.0005 BFGS: 91 11:25:32 -207.899262 0.0001 BFGS: 92 11:25:33 -207.899263 0.0000 BFGS: 93 11:25:33 -207.899263 0.0000 BFGS: 94 11:25:33 -207.899263 0.0000 BFGS: 95 11:25:33 -207.899263 0.0000 BFGS: 96 11:25:33 -207.899263 0.0000 BFGS: 97 11:25:33 -207.899263 0.0000 BFGS: 98 11:25:33 -207.899263 0.0000 BFGS: 99 11:25:34 -207.899263 0.0000 Minimization converged after 99 steps. Maximum force component: 7.049072771591698e-09 eV/Angstrom Maximum stress component: 9.393682748122477e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.63935967e-01 0.00000000e+00 1.66798485e-34] [1.00000000e+00 6.63935967e-01 7.15636861e-34] [3.36064033e-01 3.36064033e-01 0.00000000e+00] [3.36064033e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.36064033e-01 0.00000000e+00] [6.63935967e-01 6.63935967e-01 0.00000000e+00] [5.99062503e-01 8.69916588e-34 5.00000000e-01] [1.00000000e+00 5.99062503e-01 5.00000000e-01] [4.00937497e-01 4.00937497e-01 5.00000000e-01] [4.00937497e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 4.00937497e-01 5.00000000e-01] [5.99062503e-01 5.99062503e-01 5.00000000e-01] [5.70500285e-01 4.29499715e-01 2.34881023e-35] [5.70500285e-01 1.41000570e-01 0.00000000e+00] [8.58999430e-01 4.29499715e-01 0.00000000e+00] [4.29499715e-01 5.70500285e-01 0.00000000e+00] [4.29499715e-01 8.58999430e-01 0.00000000e+00] [1.41000570e-01 5.70500285e-01 0.00000000e+00] [7.85995437e-01 2.14004563e-01 7.60237947e-35] [7.85995437e-01 5.71990874e-01 0.00000000e+00] [4.28009126e-01 2.14004563e-01 0.00000000e+00] [2.14004563e-01 7.85995437e-01 0.00000000e+00] [2.14004563e-01 4.28009126e-01 4.21777932e-35] [5.71990874e-01 7.85995437e-01 4.62005318e-35] [1.13759252e-01 6.65319561e-01 8.32479032e-01] [3.34680439e-01 4.48439691e-01 8.32479032e-01] [5.51560309e-01 8.86240748e-01 8.32479032e-01] [8.86240748e-01 3.34680439e-01 8.32479032e-01] [6.65319561e-01 5.51560309e-01 8.32479032e-01] [4.48439691e-01 1.13759252e-01 8.32479032e-01] [6.65319561e-01 1.13759252e-01 1.67520968e-01] [4.48439691e-01 3.34680439e-01 1.67520968e-01] [8.86240748e-01 5.51560309e-01 1.67520968e-01] [3.34680439e-01 8.86240748e-01 1.67520968e-01] [5.51560309e-01 6.65319561e-01 1.67520968e-01] [1.13759252e-01 4.48439691e-01 1.67520968e-01]] cellpar = Cell([[13.287682703941117, 1.1293321375687924e-17, 2.5758512975805146e-37], [-6.643841351970559, 11.50747077904011, -4.785074848636168e-37], [-1.5047973796371157e-36, 8.591980273710442e-36, 4.263279237455857]]) forces = [[-2.36934040e-09 -2.01372377e-27 -2.24208955e-30] [ 1.18467020e-09 -2.05190898e-09 8.53231628e-47] [ 1.18467020e-09 2.05190898e-09 3.64339551e-30] [ 2.36934040e-09 2.01372377e-27 -4.48417909e-30] [-1.18467020e-09 2.05190898e-09 8.40783580e-31] [-1.18467020e-09 -2.05190898e-09 5.60522386e-31] [ 1.25169262e-09 1.11223975e-27 2.42643818e-47] [-6.25846310e-10 1.08399761e-09 -4.50751497e-47] [-6.25846310e-10 -1.08399761e-09 2.08107680e-47] [-1.25169262e-09 -1.01540995e-27 -2.42643818e-47] [ 6.25846310e-10 -1.08399761e-09 1.12104477e-30] [ 6.25846310e-10 1.08399761e-09 -1.12104477e-30] [-1.24276234e-09 7.17509174e-10 -4.48417909e-30] [-1.57073726e-26 -1.43501835e-09 -4.48417909e-30] [ 1.24276234e-09 7.17509174e-10 2.28598253e-48] [ 1.24276234e-09 -7.17509174e-10 -1.12104477e-29] [-1.22746083e-25 1.43501835e-09 -2.38222014e-30] [-1.24276234e-09 -7.17509174e-10 -2.28598253e-48] [ 1.36066767e-09 -7.85581845e-10 4.48417909e-30] [-9.37760257e-27 1.57116369e-09 -4.77480582e-47] [-1.36066767e-09 -7.85581845e-10 -1.79367164e-29] [-1.36066767e-09 7.85581845e-10 -1.12104477e-30] [ 9.37760257e-27 -1.57116369e-09 4.77480582e-47] [ 1.36066767e-09 7.85581845e-10 -8.96835818e-30] [-8.23753000e-10 -7.04907277e-09 3.02608782e-09] [ 6.51655259e-09 2.81114536e-09 3.02608782e-09] [-5.69279959e-09 4.23792741e-09 3.02608782e-09] [ 8.23753000e-10 7.04907277e-09 3.02608782e-09] [-6.51655259e-09 -2.81114536e-09 3.02608782e-09] [ 5.69279959e-09 -4.23792741e-09 3.02608782e-09] [-5.69279959e-09 -4.23792741e-09 -3.02608782e-09] [-8.23753000e-10 7.04907277e-09 -3.02608782e-09] [ 6.51655259e-09 -2.81114536e-09 -3.02608782e-09] [ 5.69279959e-09 4.23792741e-09 -3.02608782e-09] [ 8.23753000e-10 -7.04907277e-09 -3.02608782e-09] [-6.51655259e-09 2.81114536e-09 -3.02608782e-09]] stress = [ 9.39368275e-11 9.39368275e-11 5.56273888e-11 -2.14395423e-32 3.71343766e-32 -7.61349569e-27] energy per atom = -5.678966421452628 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0