element(s): ['C', 'O'] AFLOW prototype label: AB2_oP12_60_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9642', '1.5180694', '1.1296281', '0.63983304', '0.80979743', '0.63943752', '0.37488691'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0.63983304 0.25 ] [0.80979743 0.63943752 0.37488691]] spacegroup = 60 cell = [[4.9642, 0, 0], [0, 7.536, 0], [0, 0, 5.6077]] ========================================= Step Time Energy fmax BFGS: 0 13:35:09 -58.977515 27.7140 BFGS: 1 13:35:09 -68.656538 12.8521 BFGS: 2 13:35:09 -70.116128 3.5716 BFGS: 3 13:35:09 -70.153876 2.2190 BFGS: 4 13:35:09 -70.190833 0.1944 BFGS: 5 13:35:09 -70.191579 0.1494 BFGS: 6 13:35:09 -70.194311 0.3556 BFGS: 7 13:35:09 -70.200906 0.8082 BFGS: 8 13:35:09 -70.209419 1.0845 BFGS: 9 13:35:09 -70.218388 1.1971 BFGS: 10 13:35:09 -70.227542 1.2067 BFGS: 11 13:35:09 -70.228911 1.1436 BFGS: 12 13:35:09 -70.237360 0.9823 BFGS: 13 13:35:09 -70.244596 0.8254 BFGS: 14 13:35:09 -70.250696 0.6719 BFGS: 15 13:35:09 -70.255719 0.5220 BFGS: 16 13:35:10 -70.259725 0.3773 BFGS: 17 13:35:10 -70.262781 0.2402 BFGS: 18 13:35:10 -70.264972 0.1146 BFGS: 19 13:35:10 -70.266401 0.0513 BFGS: 20 13:35:10 -70.267206 0.0961 BFGS: 21 13:35:10 -70.267590 0.1404 BFGS: 22 13:35:10 -70.267898 0.1300 BFGS: 23 13:35:10 -70.268781 0.0566 BFGS: 24 13:35:10 -70.270097 0.0850 BFGS: 25 13:35:10 -70.272030 0.2338 BFGS: 26 13:35:10 -70.274522 0.3775 BFGS: 27 13:35:10 -70.277289 0.4892 BFGS: 28 13:35:10 -70.279747 0.5542 BFGS: 29 13:35:10 -70.283990 0.7030 BFGS: 30 13:35:10 -70.286520 0.6625 BFGS: 31 13:35:10 -70.288893 0.5206 BFGS: 32 13:35:10 -70.291677 0.3578 BFGS: 33 13:35:10 -70.293996 0.2384 BFGS: 34 13:35:10 -70.295265 0.0389 BFGS: 35 13:35:10 -70.295632 0.0932 BFGS: 36 13:35:10 -70.295774 0.0933 BFGS: 37 13:35:10 -70.295831 0.0515 BFGS: 38 13:35:10 -70.296014 0.0475 BFGS: 39 13:35:10 -70.296244 0.1073 BFGS: 40 13:35:10 -70.296837 0.1682 BFGS: 41 13:35:10 -70.298006 0.2004 BFGS: 42 13:35:10 -70.299492 0.2282 BFGS: 43 13:35:10 -70.301247 0.2823 BFGS: 44 13:35:10 -70.302773 0.2920 BFGS: 45 13:35:10 -70.304167 0.2805 BFGS: 46 13:35:10 -70.305450 0.2639 BFGS: 47 13:35:10 -70.306626 0.2458 BFGS: 48 13:35:10 -70.307701 0.2288 BFGS: 49 13:35:10 -70.308681 0.2118 BFGS: 50 13:35:10 -70.309528 0.1958 BFGS: 51 13:35:10 -70.310410 0.2179 BFGS: 52 13:35:10 -70.311119 0.1389 BFGS: 53 13:35:10 -70.311721 0.2094 BFGS: 54 13:35:10 -70.312299 0.1871 BFGS: 55 13:35:10 -70.312808 0.1333 BFGS: 56 13:35:10 -70.313344 0.1602 BFGS: 57 13:35:10 -70.314007 0.0822 BFGS: 58 13:35:10 -70.314714 0.1214 BFGS: 59 13:35:10 -70.315642 0.0508 BFGS: 60 13:35:10 -70.316082 0.0812 BFGS: 61 13:35:10 -70.316483 0.1415 BFGS: 62 13:35:10 -70.316643 0.1047 BFGS: 63 13:35:10 -70.317249 0.0380 BFGS: 64 13:35:10 -70.318074 0.0510 BFGS: 65 13:35:10 -70.319154 0.0660 BFGS: 66 13:35:10 -70.320436 0.0604 BFGS: 67 13:35:10 -70.321854 0.0463 BFGS: 68 13:35:10 -70.323366 0.0384 BFGS: 69 13:35:10 -70.324957 0.0481 BFGS: 70 13:35:10 -70.326630 0.0692 BFGS: 71 13:35:10 -70.328395 0.0933 BFGS: 72 13:35:10 -70.330275 0.1158 BFGS: 73 13:35:10 -70.332299 0.1321 BFGS: 74 13:35:10 -70.334503 0.1353 BFGS: 75 13:35:10 -70.336892 0.1149 BFGS: 76 13:35:10 -70.339367 0.0639 BFGS: 77 13:35:10 -70.341643 0.0384 BFGS: 78 13:35:11 -70.343494 0.0921 BFGS: 79 13:35:11 -70.344993 0.1290 BFGS: 80 13:35:11 -70.346296 0.1562 BFGS: 81 13:35:11 -70.347474 0.1763 BFGS: 82 13:35:11 -70.348628 0.1883 BFGS: 83 13:35:11 -70.349910 0.1891 BFGS: 84 13:35:11 -70.350844 0.0967 BFGS: 85 13:35:11 -70.352182 0.2171 BFGS: 86 13:35:11 -70.353321 0.0565 BFGS: 87 13:35:11 -70.353692 0.0350 BFGS: 88 13:35:11 -70.353718 0.0094 BFGS: 89 13:35:11 -70.353723 0.0074 BFGS: 90 13:35:11 -70.353725 0.0081 BFGS: 91 13:35:11 -70.353727 0.0075 BFGS: 92 13:35:11 -70.353733 0.0067 BFGS: 93 13:35:11 -70.353748 0.0052 BFGS: 94 13:35:11 -70.353782 0.0110 BFGS: 95 13:35:11 -70.353855 0.0226 BFGS: 96 13:35:11 -70.353978 0.0367 BFGS: 97 13:35:11 -70.354112 0.0444 BFGS: 98 13:35:11 -70.354185 0.0490 BFGS: 99 13:35:11 -70.354214 0.0533 BFGS: 100 13:35:11 -70.354249 0.0539 BFGS: 101 13:35:11 -70.354321 0.0514 BFGS: 102 13:35:11 -70.354459 0.0476 BFGS: 103 13:35:11 -70.354661 0.0569 BFGS: 104 13:35:11 -70.354848 0.0444 BFGS: 105 13:35:11 -70.354936 0.0343 BFGS: 106 13:35:11 -70.354961 0.0075 BFGS: 107 13:35:11 -70.354954 0.0297 BFGS: 108 13:35:11 -70.354964 0.0047 BFGS: 109 13:35:11 -70.354964 0.0011 BFGS: 110 13:35:11 -70.354964 0.0000 BFGS: 111 13:35:11 -70.354964 0.0000 BFGS: 112 13:35:11 -70.354964 0.0000 BFGS: 113 13:35:11 -70.354964 0.0000 BFGS: 114 13:35:11 -70.354964 0.0000 BFGS: 115 13:35:11 -70.354964 0.0000 BFGS: 116 13:35:11 -70.354964 0.0000 Minimization converged after 116 steps. Maximum force component: 1.504977525587031e-09 eV/Angstrom Maximum stress component: 2.8823001270188812e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 6.54244904e-01 2.50000000e-01] [5.00000000e-01 8.45755096e-01 7.50000000e-01] [8.63562258e-33 3.45755096e-01 7.50000000e-01] [5.00000000e-01 1.54244904e-01 2.50000000e-01] [8.00207360e-01 6.54096364e-01 3.60745810e-01] [6.99792640e-01 8.45903636e-01 8.60745810e-01] [1.99792640e-01 6.54096364e-01 1.39254190e-01] [3.00207360e-01 8.45903636e-01 6.39254190e-01] [1.99792640e-01 3.45903636e-01 6.39254190e-01] [3.00207360e-01 1.54096364e-01 1.39254190e-01] [8.00207360e-01 3.45903636e-01 8.60745810e-01] [6.99792640e-01 1.54096364e-01 3.60745810e-01]] cellpar = Cell([[5.149411164536044, 3.3749249428032025e-35, 0.0], [-1.227602517106406e-34, 6.616718621020918, 0.0], [0.0, 0.0, 6.672349088475285]]) forces = [[ 8.12433831e-30 1.50497753e-09 5.26355534e-30] [-8.12433831e-30 -1.50497753e-09 0.00000000e+00] [-1.62486766e-29 -1.50497753e-09 0.00000000e+00] [ 8.12433831e-30 1.50497753e-09 2.63177767e-30] [-8.44721680e-10 -7.42438247e-10 5.70211508e-10] [ 8.44721680e-10 7.42438247e-10 5.70211508e-10] [ 8.44721680e-10 -7.42438247e-10 -5.70211508e-10] [-8.44721680e-10 7.42438247e-10 -5.70211508e-10] [ 8.44721680e-10 7.42438247e-10 -5.70211508e-10] [-8.44721680e-10 -7.42438247e-10 -5.70211508e-10] [-8.44721680e-10 7.42438247e-10 5.70211508e-10] [ 8.44721680e-10 -7.42438247e-10 5.70211508e-10]] stress = [-2.88230013e-11 1.46900943e-13 -1.43529504e-11 0.00000000e+00 0.00000000e+00 -7.23519463e-34] energy per atom = -5.7705278212605995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0