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 17:36:30 -167.595612 12.316001 BFGS: 1 17:36:31 -175.705132 13.956438 BFGS: 2 17:36:32 -184.620215 14.867604 BFGS: 3 17:36:34 -193.335241 13.094302 BFGS: 4 17:36:35 -199.658059 6.522171 BFGS: 5 17:36:36 -202.527137 2.383031 BFGS: 6 17:36:37 -203.850089 1.445971 BFGS: 7 17:36:38 -204.180104 1.154795 BFGS: 8 17:36:39 -204.528419 1.246542 BFGS: 9 17:36:41 -204.829404 0.774420 BFGS: 10 17:36:43 -204.993466 0.850940 BFGS: 11 17:36:43 -205.187292 0.936160 BFGS: 12 17:36:45 -205.412136 0.946118 BFGS: 13 17:36:45 -205.630571 0.877240 BFGS: 14 17:36:47 -205.871751 0.802979 BFGS: 15 17:36:48 -205.964666 1.753470 BFGS: 16 17:36:48 -206.188532 1.089521 BFGS: 17 17:36:49 -206.323186 0.973815 BFGS: 18 17:36:51 -206.450938 0.826371 BFGS: 19 17:36:51 -206.558608 0.720071 BFGS: 20 17:36:51 -206.611612 0.657053 BFGS: 21 17:36:53 -206.651965 0.605554 BFGS: 22 17:36:54 -206.701371 0.545200 BFGS: 23 17:36:54 -206.763348 0.541443 BFGS: 24 17:36:55 -206.827143 0.586563 BFGS: 25 17:36:56 -206.893580 0.587352 BFGS: 26 17:36:57 -206.958401 0.567111 BFGS: 27 17:36:57 -207.021986 0.529309 BFGS: 28 17:36:58 -207.082207 0.488806 BFGS: 29 17:36:59 -207.139956 0.439013 BFGS: 30 17:37:01 -207.193452 0.409277 BFGS: 31 17:37:01 -207.243520 0.385095 BFGS: 32 17:37:02 -207.288432 0.356962 BFGS: 33 17:37:02 -207.328984 0.318981 BFGS: 34 17:37:03 -207.363621 0.279620 BFGS: 35 17:37:04 -207.393194 0.270287 BFGS: 36 17:37:05 -207.416560 0.266404 BFGS: 37 17:37:06 -207.434976 0.266916 BFGS: 38 17:37:06 -207.447399 0.265619 BFGS: 39 17:37:08 -207.453008 0.269266 BFGS: 40 17:37:10 -207.459175 0.271835 BFGS: 41 17:37:12 -207.463084 0.272694 BFGS: 42 17:37:13 -207.471848 0.291246 BFGS: 43 17:37:14 -207.481044 0.402200 BFGS: 44 17:37:15 -207.496117 0.530976 BFGS: 45 17:37:17 -207.518864 0.653984 BFGS: 46 17:37:18 -207.548936 0.732186 BFGS: 47 17:37:19 -207.583042 0.735583 BFGS: 48 17:37:20 -207.615034 0.660191 BFGS: 49 17:37:22 -207.641928 0.522432 BFGS: 50 17:37:22 -207.662667 0.351144 BFGS: 51 17:37:23 -207.676326 0.297117 BFGS: 52 17:37:23 -207.691421 0.293993 BFGS: 53 17:37:24 -207.702661 0.279779 BFGS: 54 17:37:25 -207.720005 0.275110 BFGS: 55 17:37:26 -207.737401 0.333254 BFGS: 56 17:37:26 -207.756331 0.360713 BFGS: 57 17:37:26 -207.775364 0.359278 BFGS: 58 17:37:27 -207.792857 0.331817 BFGS: 59 17:37:27 -207.806994 0.280331 BFGS: 60 17:37:28 -207.816403 0.212464 BFGS: 61 17:37:28 -207.825110 0.149046 BFGS: 62 17:37:29 -207.832644 0.121825 BFGS: 63 17:37:29 -207.838285 0.137395 BFGS: 64 17:37:31 -207.843086 0.149482 BFGS: 65 17:37:32 -207.847669 0.146301 BFGS: 66 17:37:33 -207.851636 0.127106 BFGS: 67 17:37:33 -207.855396 0.124425 BFGS: 68 17:37:34 -207.858335 0.129446 BFGS: 69 17:37:35 -207.860610 0.129137 BFGS: 70 17:37:36 -207.862693 0.122237 BFGS: 71 17:37:36 -207.865419 0.109268 BFGS: 72 17:37:37 -207.870253 0.159118 BFGS: 73 17:37:38 -207.876346 0.201455 BFGS: 74 17:37:38 -207.882986 0.215071 BFGS: 75 17:37:39 -207.889234 0.199343 BFGS: 76 17:37:40 -207.894800 0.150769 BFGS: 77 17:37:40 -207.897797 0.068806 BFGS: 78 17:37:41 -207.898329 0.039697 BFGS: 79 17:37:41 -207.898758 0.032142 BFGS: 80 17:37:41 -207.898866 0.030393 BFGS: 81 17:37:42 -207.899023 0.027679 BFGS: 82 17:37:42 -207.899071 0.025867 BFGS: 83 17:37:42 -207.899063 0.022599 BFGS: 84 17:37:43 -207.899013 0.019152 BFGS: 85 17:37:43 -207.898977 0.015185 BFGS: 86 17:37:43 -207.898987 0.010660 BFGS: 87 17:37:44 -207.899060 0.008125 BFGS: 88 17:37:44 -207.899168 0.005741 BFGS: 89 17:37:44 -207.899241 0.002152 BFGS: 90 17:37:44 -207.899261 0.000539 BFGS: 91 17:37:44 -207.899262 0.000139 BFGS: 92 17:37:45 -207.899263 0.000024 BFGS: 93 17:37:46 -207.899263 0.000004 BFGS: 94 17:37:47 -207.899263 0.000001 BFGS: 95 17:37:48 -207.899263 0.000000 BFGS: 96 17:37:49 -207.899263 0.000000 BFGS: 97 17:37:51 -207.899263 0.000000 BFGS: 98 17:37:51 -207.899263 0.000000 BFGS: 99 17:37:52 -207.899263 0.000000 Minimization converged after 99 steps. Maximum force component: 7.028039557285777e-09 eV/Angstrom Maximum stress component: 9.374757378091581e-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 2.71757989e-34] [1.00000000e+00 6.63935967e-01 0.00000000e+00] [3.36064033e-01 3.36064033e-01 1.67033958e-34] [3.36064033e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.36064033e-01 0.00000000e+00] [6.63935967e-01 6.63935967e-01 1.33733758e-34] [5.99062503e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.99062503e-01 5.00000000e-01] [4.00937497e-01 4.00937497e-01 5.00000000e-01] [4.00937497e-01 3.79051031e-33 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 0.00000000e+00] [5.70500285e-01 1.41000570e-01 2.05941856e-35] [8.58999430e-01 4.29499715e-01 0.00000000e+00] [4.29499715e-01 5.70500285e-01 3.00039021e-35] [4.29499715e-01 8.58999430e-01 0.00000000e+00] [1.41000570e-01 5.70500285e-01 0.00000000e+00] [7.85995437e-01 2.14004563e-01 0.00000000e+00] [7.85995437e-01 5.71990874e-01 2.14719674e-35] [4.28009126e-01 2.14004563e-01 0.00000000e+00] [2.14004563e-01 7.85995437e-01 0.00000000e+00] [2.14004563e-01 4.28009126e-01 0.00000000e+00] [5.71990874e-01 7.85995437e-01 1.43129601e-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([[13.28768270394249, 1.5722716234574051e-18, -2.434637757656098e-36], [-6.643841351971245, 11.507470779041297, -6.78337280991022e-36], [-6.375254180610329e-37, 6.253145534430104e-36, 4.2632792374568345]]) forces = [[-2.37878387e-09 -2.81470777e-28 -4.20391790e-31] [ 1.18939193e-09 -2.06008726e-09 1.12104477e-30] [ 1.18939193e-09 2.06008726e-09 1.68156716e-30] [ 2.37878387e-09 2.81470777e-28 -1.12104477e-30] [-1.18939193e-09 2.06008726e-09 -1.68156716e-30] [-1.18939193e-09 -2.06008726e-09 -1.12104477e-30] [ 1.24461520e-09 1.47269709e-28 8.40783580e-31] [-6.22307601e-10 1.07786838e-09 -2.24208955e-30] [-6.22307601e-10 -1.07786838e-09 3.50326492e-31] [-1.24461520e-09 -1.47269709e-28 2.28044816e-46] [ 6.22307601e-10 -1.07786838e-09 -1.96182835e-30] [ 6.22307601e-10 1.07786838e-09 -3.36313432e-30] [-1.23537372e-09 7.13243353e-10 -2.69538496e-46] [ 3.76208611e-25 -1.42648671e-09 -1.12104477e-30] [ 1.23537372e-09 7.13243353e-10 -2.24208955e-30] [ 1.23537372e-09 -7.13243353e-10 -1.68156716e-30] [-3.27300636e-26 1.42648671e-09 4.48417909e-30] [-1.23537372e-09 -7.13243353e-10 5.60522386e-31] [ 1.35060972e-09 -7.79774883e-10 -4.48417909e-30] [ 4.46943425e-26 1.55954977e-09 4.48417909e-30] [-1.35060972e-09 -7.79774883e-10 1.54143656e-30] [-1.35060972e-09 7.79774883e-10 -2.94681119e-46] [ 1.27044931e-25 -1.55954977e-09 -4.48417909e-30] [ 1.35060972e-09 7.79774883e-10 -5.60522386e-31] [-8.42937616e-10 -7.02803956e-09 3.02134884e-09] [ 6.50792960e-09 2.78401439e-09 3.02134884e-09] [-5.66499199e-09 4.24402517e-09 3.02134884e-09] [ 8.42937616e-10 7.02803956e-09 3.02134884e-09] [-6.50792960e-09 -2.78401439e-09 3.02134884e-09] [ 5.66499199e-09 -4.24402517e-09 3.02134884e-09] [-5.66499199e-09 -4.24402517e-09 -3.02134884e-09] [-8.42937616e-10 7.02803956e-09 -3.02134884e-09] [ 6.50792960e-09 -2.78401439e-09 -3.02134884e-09] [ 5.66499199e-09 4.24402517e-09 -3.02134884e-09] [ 8.42937616e-10 -7.02803956e-09 -3.02134884e-09] [-6.50792960e-09 2.78401439e-09 -3.02134884e-09]] stress = [9.37475738e-11 9.37475738e-11 5.54396214e-11 2.29470102e-32 2.61101086e-33 1.05331456e-26] energy per atom = -5.678966421452713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0