element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', '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: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 22:57:38 -327.489912 1.4885 BFGS: 1 22:57:38 -327.792645 0.9126 BFGS: 2 22:57:38 -327.952170 0.3679 BFGS: 3 22:57:38 -327.968957 0.2316 BFGS: 4 22:57:38 -327.974419 0.2307 BFGS: 5 22:57:38 -327.979892 0.2076 BFGS: 6 22:57:38 -327.985940 0.1530 BFGS: 7 22:57:38 -327.990079 0.1059 BFGS: 8 22:57:38 -327.992205 0.0828 BFGS: 9 22:57:38 -327.993824 0.0737 BFGS: 10 22:57:38 -327.995075 0.0927 BFGS: 11 22:57:38 -327.996643 0.0632 BFGS: 12 22:57:38 -327.997690 0.0643 BFGS: 13 22:57:38 -327.997292 0.0571 BFGS: 14 22:57:38 -327.996149 0.1038 BFGS: 15 22:57:38 -327.998558 0.1355 BFGS: 16 22:57:38 -327.998010 0.1019 BFGS: 17 22:57:38 -327.999007 0.0555 BFGS: 18 22:57:38 -327.999317 0.0516 BFGS: 19 22:57:38 -327.999637 0.0468 BFGS: 20 22:57:38 -327.999556 0.0736 BFGS: 21 22:57:38 -328.000654 0.1065 BFGS: 22 22:57:38 -328.002294 0.1048 BFGS: 23 22:57:38 -328.003353 0.0558 BFGS: 24 22:57:38 -328.002968 0.0224 BFGS: 25 22:57:38 -328.003011 0.0236 BFGS: 26 22:57:38 -328.003050 0.0252 BFGS: 27 22:57:38 -328.003125 0.0272 BFGS: 28 22:57:38 -328.003386 0.0367 BFGS: 29 22:57:38 -328.003860 0.0474 BFGS: 30 22:57:38 -328.003561 0.0403 BFGS: 31 22:57:38 -328.003873 0.0173 BFGS: 32 22:57:38 -328.003931 0.0076 BFGS: 33 22:57:38 -328.003938 0.0078 BFGS: 34 22:57:38 -328.003936 0.0078 BFGS: 35 22:57:38 -328.003956 0.0078 BFGS: 36 22:57:38 -328.004004 0.0078 BFGS: 37 22:57:38 -328.004056 0.0091 BFGS: 38 22:57:38 -328.004095 0.0131 BFGS: 39 22:57:38 -328.004318 0.0147 BFGS: 40 22:57:38 -328.003804 0.0122 BFGS: 41 22:57:38 -328.003873 0.0088 BFGS: 42 22:57:38 -328.003879 0.0069 BFGS: 43 22:57:38 -328.003881 0.0065 BFGS: 44 22:57:38 -328.003877 0.0062 BFGS: 45 22:57:38 -328.003880 0.0057 BFGS: 46 22:57:38 -328.003902 0.0049 BFGS: 47 22:57:38 -328.003948 0.0069 BFGS: 48 22:57:38 -328.004068 0.0111 BFGS: 49 22:57:38 -328.004460 0.0156 BFGS: 50 22:57:38 -328.004699 0.0179 BFGS: 51 22:57:38 -328.004951 0.0184 BFGS: 52 22:57:38 -328.008067 0.0174 BFGS: 53 22:57:38 -328.008421 0.0145 BFGS: 54 22:57:38 -328.009388 0.0096 BFGS: 55 22:57:38 -328.009483 0.0018 BFGS: 56 22:57:38 -328.009465 0.0002 BFGS: 57 22:57:38 -328.009468 0.0002 BFGS: 58 22:57:38 -328.009467 0.0001 BFGS: 59 22:57:38 -328.009471 0.0000 BFGS: 60 22:57:38 -328.009464 0.0000 BFGS: 61 22:57:38 -328.009462 0.0000 BFGS: 62 22:57:38 -328.009461 0.0000 BFGS: 63 22:57:38 -328.009465 0.0000 BFGS: 64 22:57:38 -328.009462 0.0000 BFGS: 65 22:57:38 -328.009462 0.0000 BFGS: 66 22:57:38 -328.009462 0.0000 BFGS: 67 22:57:38 -328.009461 0.0000 BFGS: 68 22:57:38 -328.009473 0.0000 BFGS: 69 22:57:38 -328.009462 0.0000 BFGS: 70 22:57:38 -328.009467 0.0000 BFGS: 71 22:57:38 -328.009466 0.0000 BFGS: 72 22:57:38 -328.009465 0.0000 BFGS: 73 22:57:38 -328.009471 0.0000 BFGS: 74 22:57:38 -328.009469 0.0000 BFGS: 75 22:57:38 -328.009466 0.0000 BFGS: 76 22:57:38 -328.009472 0.0000 BFGS: 77 22:57:38 -328.009463 0.0000 BFGS: 78 22:57:38 -328.009460 0.0000 BFGS: 79 22:57:38 -328.009465 0.0000 BFGS: 80 22:57:38 -328.009464 0.0000 BFGS: 81 22:57:38 -328.009462 0.0000 BFGS: 82 22:57:38 -328.009461 0.0000 BFGS: 83 22:57:38 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22:58:49 -328.009461 0.0000 BFGS: 9982 22:58:49 -328.009460 0.0000 BFGS: 9983 22:58:49 -328.009460 0.0000 BFGS: 9984 22:58:49 -328.009459 0.0000 BFGS: 9985 22:58:49 -328.009461 0.0000 BFGS: 9986 22:58:49 -328.009460 0.0000 BFGS: 9987 22:58:49 -328.009459 0.0000 BFGS: 9988 22:58:49 -328.009460 0.0000 BFGS: 9989 22:58:49 -328.009461 0.0000 BFGS: 9990 22:58:49 -328.009460 0.0000 BFGS: 9991 22:58:49 -328.009459 0.0000 BFGS: 9992 22:58:49 -328.009460 0.0000 BFGS: 9993 22:58:49 -328.009460 0.0000 BFGS: 9994 22:58:49 -328.009460 0.0000 BFGS: 9995 22:58:49 -328.009460 0.0000 BFGS: 9996 22:58:49 -328.009460 0.0000 BFGS: 9997 22:58:49 -328.009459 0.0000 BFGS: 9998 22:58:49 -328.009461 0.0000 BFGS: 9999 22:58:49 -328.009460 0.0000 BFGS: 10000 22:58:49 -328.009459 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.795598479260007e-08 eV/Angstrom Maximum stress component: 8.884596442159917e-09 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 = [[1.04173467e-31 1.99938799e-33 0.00000000e+00] [1.00000000e+00 8.35646308e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.65996126e-02 2.50000000e-01] [5.00000000e-01 5.66599613e-01 2.50000000e-01] [1.00000000e+00 9.33400387e-01 7.50000000e-01] [5.00000000e-01 4.33400387e-01 7.50000000e-01] [8.67673518e-01 2.97719760e-01 9.59508145e-01] [1.32326482e-01 2.97719760e-01 5.40491855e-01] [3.67673518e-01 7.97719760e-01 9.59508145e-01] [6.32326482e-01 7.97719760e-01 5.40491855e-01] [1.32326482e-01 7.02280240e-01 4.04918552e-02] [8.67673518e-01 7.02280240e-01 4.59508145e-01] [6.32326482e-01 2.02280240e-01 4.04918552e-02] [3.67673518e-01 2.02280240e-01 4.59508145e-01] [4.36955787e-01 6.37168308e-01 3.30965317e-01] [5.63044213e-01 6.37168308e-01 1.69034683e-01] [9.36955787e-01 1.37168308e-01 3.30965317e-01] [6.30442127e-02 1.37168308e-01 1.69034683e-01] [5.63044213e-01 3.62831692e-01 6.69034683e-01] [4.36955787e-01 3.62831692e-01 8.30965317e-01] [6.30442127e-02 8.62831692e-01 6.69034683e-01] [9.36955787e-01 8.62831692e-01 8.30965317e-01]] cellpar = Cell([[11.388738134831854, -1.017280010623467e-18, -0.016983292599248634], [-7.617634025036814e-19, 7.990460860943318, 4.3616760298707434e-18], [-9.424362062073666, 3.2823433170903265e-18, 4.657749458487496]]) forces = [[-1.33821194e-28 4.66076218e-47 6.61376962e-29] [-1.87412389e-28 6.29459881e-47 8.81969924e-29] [ 9.54126074e-29 -2.39244683e-47 -2.94481215e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.56566308e-27 -1.54220836e-08 -8.44775259e-27] [ 1.56566308e-27 -1.54220836e-08 -8.44775259e-27] [-1.55079406e-27 1.54220836e-08 8.44040395e-27] [-1.53592504e-27 1.54220836e-08 8.43305532e-27] [ 1.31527931e-08 2.70478444e-08 -1.83262577e-08] [-1.31527931e-08 2.70478444e-08 1.83262577e-08] [ 1.31527931e-08 2.70478444e-08 -1.83262577e-08] [-1.31527931e-08 2.70478444e-08 1.83262577e-08] [-1.31527931e-08 -2.70478444e-08 1.83262577e-08] [ 1.31527931e-08 -2.70478444e-08 -1.83262577e-08] [-1.31527931e-08 -2.70478444e-08 1.83262577e-08] [ 1.31527931e-08 -2.70478444e-08 -1.83262577e-08] [-4.85662276e-08 -6.54427834e-08 6.79559848e-08] [ 4.85662276e-08 -6.54427834e-08 -6.79559848e-08] [-4.85662276e-08 -6.54427834e-08 6.79559848e-08] [ 4.85662276e-08 -6.54427834e-08 -6.79559848e-08] [ 4.85662276e-08 6.54427834e-08 -6.79559848e-08] [-4.85662276e-08 6.54427834e-08 6.79559848e-08] [ 4.85662276e-08 6.54427834e-08 -6.79559848e-08] [-4.85662276e-08 6.54427834e-08 6.79559848e-08]] stress = [-1.45321767e-09 8.01727331e-12 -8.88459644e-09 -1.64392679e-28 -2.73918482e-09 -1.08901925e-28] energy per atom = -13.667060797912322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0