element(s): ['C', 'N'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.056', '0.092523766', '0.91221875', '0.99547365', '0.18592766', '0.82371183', '0.99079663', '0.26210555', '0.7509167', '0.98631112'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N'] representative atom coordinates = [[0.09252377 0.91221875 0.99547365] [0.18592766 0.82371183 0.99079663] [0.26210555 0.7509167 0.98631112]] spacegroup = 205 cell = [[11.056, 0, 0], [0, 11.056, 0], [0, 0, 11.056]] ========================================= Step Time Energy fmax BFGS: 0 21:09:14 -484.460582 21.5806 BFGS: 1 21:09:14 -498.743978 23.4794 BFGS: 2 21:09:14 -515.212113 4.9969 BFGS: 3 21:09:14 -516.017672 2.9628 BFGS: 4 21:09:14 -516.643669 2.3573 BFGS: 5 21:09:14 -516.564497 3.2461 BFGS: 6 21:09:14 -516.720059 1.1774 BFGS: 7 21:09:14 -516.750360 1.3240 BFGS: 8 21:09:14 -516.771044 0.1592 BFGS: 9 21:09:14 -516.766827 0.3455 BFGS: 10 21:09:14 -516.772488 0.0736 BFGS: 11 21:09:15 -516.772469 0.1320 BFGS: 12 21:09:15 -516.773455 0.0560 BFGS: 13 21:09:15 -516.773826 0.0575 BFGS: 14 21:09:15 -516.774989 0.0647 BFGS: 15 21:09:15 -516.775568 0.0615 BFGS: 16 21:09:15 -516.780751 0.0926 BFGS: 17 21:09:15 -516.783279 0.0804 BFGS: 18 21:09:15 -516.786468 0.0837 BFGS: 19 21:09:15 -516.791657 0.0826 BFGS: 20 21:09:15 -516.797295 0.0860 BFGS: 21 21:09:15 -516.803204 0.0947 BFGS: 22 21:09:15 -516.809295 0.1061 BFGS: 23 21:09:15 -516.815539 0.1178 BFGS: 24 21:09:15 -516.821927 0.1289 BFGS: 25 21:09:15 -516.828450 0.1391 BFGS: 26 21:09:15 -516.835099 0.1483 BFGS: 27 21:09:15 -516.841863 0.1565 BFGS: 28 21:09:15 -516.848729 0.1638 BFGS: 29 21:09:15 -516.855686 0.1703 BFGS: 30 21:09:15 -516.862722 0.1761 BFGS: 31 21:09:15 -516.869828 0.1812 BFGS: 32 21:09:16 -516.876993 0.1858 BFGS: 33 21:09:16 -516.884208 0.1898 BFGS: 34 21:09:16 -516.891464 0.1934 BFGS: 35 21:09:16 -516.898752 0.1965 BFGS: 36 21:09:16 -516.906067 0.1992 BFGS: 37 21:09:16 -516.913399 0.2015 BFGS: 38 21:09:16 -516.920741 0.2034 BFGS: 39 21:09:16 -516.928088 0.2051 BFGS: 40 21:09:16 -516.935432 0.2064 BFGS: 41 21:09:16 -516.942767 0.2074 BFGS: 42 21:09:16 -516.950088 0.2082 BFGS: 43 21:09:16 -516.957388 0.2087 BFGS: 44 21:09:16 -516.964662 0.2090 BFGS: 45 21:09:16 -516.971904 0.2090 BFGS: 46 21:09:16 -516.979110 0.2088 BFGS: 47 21:09:16 -516.986273 0.2084 BFGS: 48 21:09:16 -516.993388 0.2078 BFGS: 49 21:09:16 -517.000451 0.2070 BFGS: 50 21:09:16 -517.007457 0.2060 BFGS: 51 21:09:16 -517.014400 0.2048 BFGS: 52 21:09:17 -517.021276 0.2034 BFGS: 53 21:09:17 -517.028079 0.2018 BFGS: 54 21:09:17 -517.034806 0.2001 BFGS: 55 21:09:17 -517.041451 0.1982 BFGS: 56 21:09:17 -517.048009 0.1961 BFGS: 57 21:09:17 -517.054475 0.1938 BFGS: 58 21:09:17 -517.060845 0.1914 BFGS: 59 21:09:17 -517.067113 0.1888 BFGS: 60 21:09:17 -517.073275 0.1860 BFGS: 61 21:09:17 -517.079325 0.1830 BFGS: 62 21:09:17 -517.085258 0.1799 BFGS: 63 21:09:17 -517.091068 0.1766 BFGS: 64 21:09:17 -517.096751 0.1731 BFGS: 65 21:09:17 -517.102301 0.1694 BFGS: 66 21:09:17 -517.107711 0.1655 BFGS: 67 21:09:17 -517.112976 0.1614 BFGS: 68 21:09:17 -517.118090 0.1571 BFGS: 69 21:09:17 -517.123046 0.1526 BFGS: 70 21:09:17 -517.127838 0.1479 BFGS: 71 21:09:18 -517.132459 0.1430 BFGS: 72 21:09:18 -517.136903 0.1378 BFGS: 73 21:09:18 -517.141160 0.1323 BFGS: 74 21:09:18 -517.145225 0.1266 BFGS: 75 21:09:18 -517.149088 0.1206 BFGS: 76 21:09:18 -517.152742 0.1142 BFGS: 77 21:09:18 -517.156104 0.1083 BFGS: 78 21:09:18 -517.159339 0.1007 BFGS: 79 21:09:18 -517.162274 0.0923 BFGS: 80 21:09:18 -517.164937 0.0832 BFGS: 81 21:09:18 -517.167309 0.0733 BFGS: 82 21:09:18 -517.169377 0.0622 BFGS: 83 21:09:18 -517.171042 0.0480 BFGS: 84 21:09:18 -517.172450 0.0309 BFGS: 85 21:09:18 -517.173032 0.1659 BFGS: 86 21:09:18 -517.172757 0.0657 BFGS: 87 21:09:18 -517.173739 0.0366 BFGS: 88 21:09:18 -517.173869 0.0928 BFGS: 89 21:09:18 -517.173725 0.0409 BFGS: 90 21:09:19 -517.174609 0.0381 BFGS: 91 21:09:19 -517.175733 0.0588 BFGS: 92 21:09:19 -517.174851 0.0857 BFGS: 93 21:09:19 -517.176597 0.0643 BFGS: 94 21:09:19 -517.178005 0.0901 BFGS: 95 21:09:19 -517.179248 0.0324 BFGS: 96 21:09:19 -517.181842 0.0446 BFGS: 97 21:09:19 -517.183923 0.0521 BFGS: 98 21:09:19 -517.185172 0.0498 BFGS: 99 21:09:19 -517.186773 0.0374 BFGS: 100 21:09:19 -517.188042 0.0285 BFGS: 101 21:09:19 -517.188786 0.0248 BFGS: 102 21:09:19 -517.189249 0.0229 BFGS: 103 21:09:19 -517.189498 0.0173 BFGS: 104 21:09:19 -517.189617 0.0454 BFGS: 105 21:09:19 -517.189794 0.0242 BFGS: 106 21:09:19 -517.190135 0.0261 BFGS: 107 21:09:19 -517.190455 0.0360 BFGS: 108 21:09:19 -517.191266 0.0560 BFGS: 109 21:09:20 -517.192924 0.0786 BFGS: 110 21:09:20 -517.196100 0.0913 BFGS: 111 21:09:20 -517.199884 0.0901 BFGS: 112 21:09:20 -517.202062 0.1055 BFGS: 113 21:09:20 -517.202522 0.1151 BFGS: 114 21:09:20 -517.202836 0.1206 BFGS: 115 21:09:20 -517.203208 0.1179 BFGS: 116 21:09:20 -517.203672 0.0994 BFGS: 117 21:09:20 -517.203811 0.1331 BFGS: 118 21:09:20 -517.204369 0.0569 BFGS: 119 21:09:20 -517.204637 0.0515 BFGS: 120 21:09:20 -517.204811 0.1297 BFGS: 121 21:09:20 -517.204587 0.0453 BFGS: 122 21:09:20 -517.204999 0.0092 BFGS: 123 21:09:20 -517.205040 0.0246 BFGS: 124 21:09:20 -517.205051 0.0043 BFGS: 125 21:09:20 -517.205053 0.0015 BFGS: 126 21:09:20 -517.205053 0.0008 BFGS: 127 21:09:21 -517.205053 0.0002 BFGS: 128 21:09:21 -517.205053 0.0004 BFGS: 129 21:09:21 -517.205053 0.0002 BFGS: 130 21:09:21 -517.205053 0.0001 BFGS: 131 21:09:21 -517.205053 0.0000 BFGS: 132 21:09:21 -517.205053 0.0000 BFGS: 133 21:09:21 -517.205053 0.0000 BFGS: 134 21:09:21 -517.205053 0.0000 BFGS: 135 21:09:21 -517.205053 0.0000 BFGS: 136 21:09:21 -517.205053 0.0000 BFGS: 137 21:09:21 -517.205053 0.0000 BFGS: 138 21:09:21 -517.205053 0.0000 BFGS: 139 21:09:21 -517.205053 0.0000 Minimization converged after 139 steps. Maximum force component: 5.856438765415389e-09 eV/Angstrom Maximum stress component: 5.28513216001843e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.09607202 0.90225288 0.00166823] [0.40392798 0.09774712 0.50166823] [0.90392798 0.40225288 0.49833177] [0.59607202 0.59774712 0.99833177] [0.00166823 0.09607202 0.90225288] [0.50166823 0.40392798 0.09774712] [0.49833177 0.90392798 0.40225288] [0.99833177 0.59607202 0.59774712] [0.90225288 0.00166823 0.09607202] [0.09774712 0.50166823 0.40392798] [0.40225288 0.49833177 0.90392798] [0.59774712 0.99833177 0.59607202] [0.90392798 0.09774712 0.99833177] [0.59607202 0.90225288 0.49833177] [0.09607202 0.59774712 0.50166823] [0.40392798 0.40225288 0.00166823] [0.99833177 0.90392798 0.09774712] [0.49833177 0.59607202 0.90225288] [0.50166823 0.09607202 0.59774712] [0.00166823 0.40392798 0.40225288] [0.09774712 0.99833177 0.90392798] [0.90225288 0.49833177 0.59607202] [0.59774712 0.50166823 0.09607202] [0.40225288 0.00166823 0.40392798] [0.19395049 0.80256427 0.00322559] [0.30604951 0.19743573 0.50322559] [0.80604951 0.30256427 0.49677441] [0.69395049 0.69743573 0.99677441] [0.00322559 0.19395049 0.80256427] [0.50322559 0.30604951 0.19743573] [0.49677441 0.80604951 0.30256427] [0.99677441 0.69395049 0.69743573] [0.80256427 0.00322559 0.19395049] [0.19743573 0.50322559 0.30604951] [0.30256427 0.49677441 0.80604951] [0.69743573 0.99677441 0.69395049] [0.80604951 0.19743573 0.99677441] [0.69395049 0.80256427 0.49677441] [0.19395049 0.69743573 0.50322559] [0.30604951 0.30256427 0.00322559] [0.99677441 0.80604951 0.19743573] [0.49677441 0.69395049 0.80256427] [0.50322559 0.19395049 0.69743573] [0.00322559 0.30604951 0.30256427] [0.19743573 0.99677441 0.80604951] [0.80256427 0.49677441 0.69395049] [0.69743573 0.50322559 0.19395049] [0.30256427 0.00322559 0.30604951] [0.2675893 0.72760383 0.0043546 ] [0.2324107 0.27239617 0.5043546 ] [0.7324107 0.22760383 0.4956454 ] [0.7675893 0.77239617 0.9956454 ] [0.0043546 0.2675893 0.72760383] [0.5043546 0.2324107 0.27239617] [0.4956454 0.7324107 0.22760383] [0.9956454 0.7675893 0.77239617] [0.72760383 0.0043546 0.2675893 ] [0.27239617 0.5043546 0.2324107 ] [0.22760383 0.4956454 0.7324107 ] [0.77239617 0.9956454 0.7675893 ] [0.7324107 0.27239617 0.9956454 ] [0.7675893 0.72760383 0.4956454 ] [0.2675893 0.77239617 0.5043546 ] [0.2324107 0.22760383 0.0043546 ] [0.9956454 0.7324107 0.27239617] [0.4956454 0.7675893 0.72760383] [0.5043546 0.2675893 0.77239617] [0.0043546 0.2324107 0.22760383] [0.27239617 0.9956454 0.7324107 ] [0.72760383 0.4956454 0.7675893 ] [0.77239617 0.5043546 0.2675893 ] [0.22760383 0.0043546 0.2324107 ]] cellpar = Cell([[10.515980758975727, 8.783863807044087e-37, 0.0], [1.158822230444037e-35, 10.515980758975727, 0.0], [0.0, 0.0, 10.515980758975727]]) forces = [[-1.02611399e-09 2.76318033e-09 2.89495115e-09] [ 1.02611399e-09 -2.76318033e-09 2.89495115e-09] [ 1.02611399e-09 2.76318033e-09 -2.89495115e-09] [-1.02611399e-09 -2.76318033e-09 -2.89495115e-09] [ 2.89495115e-09 -1.02611399e-09 2.76318033e-09] [ 2.89495115e-09 1.02611399e-09 -2.76318033e-09] [-2.89495115e-09 1.02611399e-09 2.76318033e-09] [-2.89495115e-09 -1.02611399e-09 -2.76318033e-09] [ 2.76318033e-09 2.89495115e-09 -1.02611399e-09] [-2.76318033e-09 2.89495115e-09 1.02611399e-09] [ 2.76318033e-09 -2.89495115e-09 1.02611399e-09] [-2.76318033e-09 -2.89495115e-09 -1.02611399e-09] [ 1.02611399e-09 -2.76318033e-09 -2.89495115e-09] [-1.02611399e-09 2.76318033e-09 -2.89495115e-09] [-1.02611399e-09 -2.76318033e-09 2.89495115e-09] [ 1.02611399e-09 2.76318033e-09 2.89495115e-09] [-2.89495115e-09 1.02611399e-09 -2.76318033e-09] [-2.89495115e-09 -1.02611399e-09 2.76318033e-09] [ 2.89495115e-09 -1.02611399e-09 -2.76318033e-09] [ 2.89495115e-09 1.02611399e-09 2.76318033e-09] [-2.76318033e-09 -2.89495115e-09 1.02611399e-09] [ 2.76318033e-09 -2.89495115e-09 -1.02611399e-09] [-2.76318033e-09 2.89495115e-09 -1.02611399e-09] [ 2.76318033e-09 2.89495115e-09 1.02611399e-09] [-5.85643877e-09 3.14868259e-09 -1.45845767e-09] [ 5.85643877e-09 -3.14868259e-09 -1.45845767e-09] [ 5.85643877e-09 3.14868259e-09 1.45845767e-09] [-5.85643877e-09 -3.14868259e-09 1.45845767e-09] [-1.45845767e-09 -5.85643877e-09 3.14868259e-09] [-1.45845767e-09 5.85643877e-09 -3.14868259e-09] [ 1.45845767e-09 5.85643877e-09 3.14868259e-09] [ 1.45845767e-09 -5.85643877e-09 -3.14868259e-09] [ 3.14868259e-09 -1.45845767e-09 -5.85643877e-09] [-3.14868259e-09 -1.45845767e-09 5.85643877e-09] [ 3.14868259e-09 1.45845767e-09 5.85643877e-09] [-3.14868259e-09 1.45845767e-09 -5.85643877e-09] [ 5.85643877e-09 -3.14868259e-09 1.45845767e-09] [-5.85643877e-09 3.14868259e-09 1.45845767e-09] [-5.85643877e-09 -3.14868259e-09 -1.45845767e-09] [ 5.85643877e-09 3.14868259e-09 -1.45845767e-09] [ 1.45845767e-09 5.85643877e-09 -3.14868259e-09] [ 1.45845767e-09 -5.85643877e-09 3.14868259e-09] [-1.45845767e-09 -5.85643877e-09 -3.14868259e-09] [-1.45845767e-09 5.85643877e-09 3.14868259e-09] [-3.14868259e-09 1.45845767e-09 5.85643877e-09] [ 3.14868259e-09 1.45845767e-09 -5.85643877e-09] [-3.14868259e-09 -1.45845767e-09 -5.85643877e-09] [ 3.14868259e-09 -1.45845767e-09 5.85643877e-09] [ 4.92779185e-09 -2.93163705e-09 4.02486354e-10] [-4.92779185e-09 2.93163705e-09 4.02486354e-10] [-4.92779185e-09 -2.93163705e-09 -4.02486354e-10] [ 4.92779185e-09 2.93163705e-09 -4.02486354e-10] [ 4.02486354e-10 4.92779185e-09 -2.93163705e-09] [ 4.02486354e-10 -4.92779185e-09 2.93163705e-09] [-4.02486354e-10 -4.92779185e-09 -2.93163705e-09] [-4.02486354e-10 4.92779185e-09 2.93163705e-09] [-2.93163705e-09 4.02486354e-10 4.92779185e-09] [ 2.93163705e-09 4.02486354e-10 -4.92779185e-09] [-2.93163705e-09 -4.02486354e-10 -4.92779185e-09] [ 2.93163705e-09 -4.02486354e-10 4.92779185e-09] [-4.92779185e-09 2.93163705e-09 -4.02486354e-10] [ 4.92779185e-09 -2.93163705e-09 -4.02486354e-10] [ 4.92779185e-09 2.93163705e-09 4.02486354e-10] [-4.92779185e-09 -2.93163705e-09 4.02486354e-10] [-4.02486354e-10 -4.92779185e-09 2.93163705e-09] [-4.02486354e-10 4.92779185e-09 -2.93163705e-09] [ 4.02486354e-10 4.92779185e-09 2.93163705e-09] [ 4.02486354e-10 -4.92779185e-09 -2.93163705e-09] [ 2.93163705e-09 -4.02486354e-10 -4.92779185e-09] [-2.93163705e-09 -4.02486354e-10 4.92779185e-09] [ 2.93163705e-09 4.02486354e-10 4.92779185e-09] [-2.93163705e-09 4.02486354e-10 -4.92779185e-09]] stress = [-5.28513216e-12 -5.28513216e-12 -5.28513216e-12 0.00000000e+00 0.00000000e+00 -2.28271055e-31] energy per atom = -7.079951599871617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0