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 17:25:45 -484.460582 21.580583 BFGS: 1 17:25:45 -498.743978 23.479396 BFGS: 2 17:25:46 -515.212113 4.996865 BFGS: 3 17:25:46 -516.017672 2.962812 BFGS: 4 17:25:47 -516.643669 2.357312 BFGS: 5 17:25:47 -516.564497 3.246087 BFGS: 6 17:25:47 -516.720059 1.177396 BFGS: 7 17:25:47 -516.750360 1.324031 BFGS: 8 17:25:48 -516.771044 0.159203 BFGS: 9 17:25:48 -516.766827 0.345531 BFGS: 10 17:25:49 -516.772488 0.073564 BFGS: 11 17:25:49 -516.772469 0.131973 BFGS: 12 17:25:50 -516.773455 0.056010 BFGS: 13 17:25:51 -516.773826 0.057488 BFGS: 14 17:25:52 -516.774989 0.064706 BFGS: 15 17:25:53 -516.775568 0.061519 BFGS: 16 17:25:53 -516.780751 0.092640 BFGS: 17 17:25:54 -516.783279 0.080385 BFGS: 18 17:25:54 -516.786468 0.083720 BFGS: 19 17:25:55 -516.791657 0.082646 BFGS: 20 17:25:56 -516.797295 0.085961 BFGS: 21 17:25:57 -516.803204 0.094719 BFGS: 22 17:25:57 -516.809295 0.106073 BFGS: 23 17:25:58 -516.815539 0.117816 BFGS: 24 17:25:58 -516.821927 0.128940 BFGS: 25 17:25:59 -516.828450 0.139106 BFGS: 26 17:26:00 -516.835099 0.148261 BFGS: 27 17:26:00 -516.841863 0.156454 BFGS: 28 17:26:01 -516.848729 0.163766 BFGS: 29 17:26:02 -516.855686 0.170280 BFGS: 30 17:26:03 -516.862722 0.176078 BFGS: 31 17:26:04 -516.869828 0.181229 BFGS: 32 17:26:05 -516.876993 0.185794 BFGS: 33 17:26:05 -516.884208 0.189828 BFGS: 34 17:26:06 -516.891464 0.193376 BFGS: 35 17:26:07 -516.898752 0.196479 BFGS: 36 17:26:07 -516.906067 0.199172 BFGS: 37 17:26:08 -516.913399 0.201486 BFGS: 38 17:26:08 -516.920741 0.203448 BFGS: 39 17:26:09 -516.928088 0.205081 BFGS: 40 17:26:10 -516.935432 0.206406 BFGS: 41 17:26:11 -516.942767 0.207443 BFGS: 42 17:26:12 -516.950088 0.208207 BFGS: 43 17:26:12 -516.957388 0.208714 BFGS: 44 17:26:12 -516.964662 0.208975 BFGS: 45 17:26:14 -516.971904 0.209003 BFGS: 46 17:26:14 -516.979110 0.208808 BFGS: 47 17:26:15 -516.986273 0.208398 BFGS: 48 17:26:15 -516.993388 0.207782 BFGS: 49 17:26:15 -517.000451 0.206966 BFGS: 50 17:26:16 -517.007457 0.205957 BFGS: 51 17:26:16 -517.014400 0.204758 BFGS: 52 17:26:17 -517.021276 0.203375 BFGS: 53 17:26:18 -517.028079 0.201812 BFGS: 54 17:26:18 -517.034806 0.200070 BFGS: 55 17:26:19 -517.041451 0.198153 BFGS: 56 17:26:20 -517.048009 0.196062 BFGS: 57 17:26:21 -517.054475 0.193797 BFGS: 58 17:26:21 -517.060845 0.191360 BFGS: 59 17:26:21 -517.067113 0.188750 BFGS: 60 17:26:22 -517.073275 0.185967 BFGS: 61 17:26:22 -517.079325 0.183008 BFGS: 62 17:26:23 -517.085258 0.179872 BFGS: 63 17:26:23 -517.091068 0.176556 BFGS: 64 17:26:23 -517.096751 0.173058 BFGS: 65 17:26:24 -517.102301 0.169372 BFGS: 66 17:26:24 -517.107711 0.165494 BFGS: 67 17:26:25 -517.112976 0.161418 BFGS: 68 17:26:25 -517.118090 0.157138 BFGS: 69 17:26:25 -517.123046 0.152645 BFGS: 70 17:26:26 -517.127838 0.147930 BFGS: 71 17:26:26 -517.132459 0.142982 BFGS: 72 17:26:27 -517.136903 0.137787 BFGS: 73 17:26:27 -517.141160 0.132331 BFGS: 74 17:26:27 -517.145225 0.126594 BFGS: 75 17:26:28 -517.149088 0.120553 BFGS: 76 17:26:28 -517.152742 0.114179 BFGS: 77 17:26:29 -517.156104 0.108325 BFGS: 78 17:26:29 -517.159339 0.100665 BFGS: 79 17:26:30 -517.162274 0.092256 BFGS: 80 17:26:30 -517.164937 0.083249 BFGS: 81 17:26:31 -517.167309 0.073316 BFGS: 82 17:26:31 -517.169377 0.062161 BFGS: 83 17:26:32 -517.171042 0.048040 BFGS: 84 17:26:32 -517.172450 0.030923 BFGS: 85 17:26:33 -517.173032 0.165850 BFGS: 86 17:26:34 -517.172757 0.065733 BFGS: 87 17:26:34 -517.173739 0.036562 BFGS: 88 17:26:35 -517.173869 0.092767 BFGS: 89 17:26:35 -517.173725 0.040879 BFGS: 90 17:26:35 -517.174609 0.038126 BFGS: 91 17:26:36 -517.175733 0.058760 BFGS: 92 17:26:36 -517.174851 0.085668 BFGS: 93 17:26:36 -517.176597 0.064339 BFGS: 94 17:26:37 -517.178005 0.090111 BFGS: 95 17:26:37 -517.179248 0.032368 BFGS: 96 17:26:38 -517.181842 0.044578 BFGS: 97 17:26:38 -517.183923 0.052119 BFGS: 98 17:26:38 -517.185172 0.049750 BFGS: 99 17:26:39 -517.186773 0.037405 BFGS: 100 17:26:39 -517.188042 0.028513 BFGS: 101 17:26:39 -517.188786 0.024804 BFGS: 102 17:26:40 -517.189249 0.022866 BFGS: 103 17:26:40 -517.189498 0.017272 BFGS: 104 17:26:40 -517.189617 0.045447 BFGS: 105 17:26:41 -517.189794 0.024182 BFGS: 106 17:26:41 -517.190135 0.026064 BFGS: 107 17:26:41 -517.190455 0.036006 BFGS: 108 17:26:42 -517.191266 0.056009 BFGS: 109 17:26:42 -517.192924 0.078647 BFGS: 110 17:26:42 -517.196100 0.091306 BFGS: 111 17:26:43 -517.199884 0.090085 BFGS: 112 17:26:43 -517.202062 0.105486 BFGS: 113 17:26:43 -517.202522 0.115054 BFGS: 114 17:26:44 -517.202836 0.120640 BFGS: 115 17:26:44 -517.203208 0.117875 BFGS: 116 17:26:45 -517.203672 0.099448 BFGS: 117 17:26:45 -517.203811 0.133077 BFGS: 118 17:26:46 -517.204368 0.056920 BFGS: 119 17:26:46 -517.204637 0.051533 BFGS: 120 17:26:46 -517.204811 0.129772 BFGS: 121 17:26:47 -517.204587 0.045288 BFGS: 122 17:26:48 -517.204999 0.009211 BFGS: 123 17:26:48 -517.205040 0.024653 BFGS: 124 17:26:49 -517.205051 0.004290 BFGS: 125 17:26:49 -517.205053 0.001515 BFGS: 126 17:26:50 -517.205053 0.000798 BFGS: 127 17:26:50 -517.205053 0.000238 BFGS: 128 17:26:51 -517.205053 0.000351 BFGS: 129 17:26:51 -517.205053 0.000183 BFGS: 130 17:26:52 -517.205053 0.000055 BFGS: 131 17:26:52 -517.205053 0.000011 BFGS: 132 17:26:53 -517.205053 0.000002 BFGS: 133 17:26:53 -517.205053 0.000000 BFGS: 134 17:26:54 -517.205053 0.000000 BFGS: 135 17:26:55 -517.205053 0.000000 BFGS: 136 17:26:55 -517.205053 0.000000 BFGS: 137 17:26:56 -517.205053 0.000000 BFGS: 138 17:26:56 -517.205053 0.000000 BFGS: 139 17:26:57 -517.205053 0.000000 Minimization converged after 139 steps. Maximum force component: 5.845381972388385e-09 eV/Angstrom Maximum stress component: 5.281744811758021e-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([[10.515980758974163, -5.298914396001751e-37, 0.0], [-1.447633035913944e-35, 10.515980758974163, 0.0], [0.0, 0.0, 10.515980758974163]]) forces = [[-1.06001078e-09 2.76189032e-09 2.96238168e-09] [ 1.06001078e-09 -2.76189032e-09 2.96238168e-09] [ 1.06001078e-09 2.76189032e-09 -2.96238168e-09] [-1.06001078e-09 -2.76189032e-09 -2.96238168e-09] [ 2.96238168e-09 -1.06001078e-09 2.76189032e-09] [ 2.96238168e-09 1.06001078e-09 -2.76189032e-09] [-2.96238168e-09 1.06001078e-09 2.76189032e-09] [-2.96238168e-09 -1.06001078e-09 -2.76189032e-09] [ 2.76189032e-09 2.96238168e-09 -1.06001078e-09] [-2.76189032e-09 2.96238168e-09 1.06001078e-09] [ 2.76189032e-09 -2.96238168e-09 1.06001078e-09] [-2.76189032e-09 -2.96238168e-09 -1.06001078e-09] [ 1.06001078e-09 -2.76189032e-09 -2.96238168e-09] [-1.06001078e-09 2.76189032e-09 -2.96238168e-09] [-1.06001078e-09 -2.76189032e-09 2.96238168e-09] [ 1.06001078e-09 2.76189032e-09 2.96238168e-09] [-2.96238168e-09 1.06001078e-09 -2.76189032e-09] [-2.96238168e-09 -1.06001078e-09 2.76189032e-09] [ 2.96238168e-09 -1.06001078e-09 -2.76189032e-09] [ 2.96238168e-09 1.06001078e-09 2.76189032e-09] [-2.76189032e-09 -2.96238168e-09 1.06001078e-09] [ 2.76189032e-09 -2.96238168e-09 -1.06001078e-09] [-2.76189032e-09 2.96238168e-09 -1.06001078e-09] [ 2.76189032e-09 2.96238168e-09 1.06001078e-09] [-5.84538197e-09 3.22671027e-09 -1.57748526e-09] [ 5.84538197e-09 -3.22671027e-09 -1.57748526e-09] [ 5.84538197e-09 3.22671027e-09 1.57748526e-09] [-5.84538197e-09 -3.22671027e-09 1.57748526e-09] [-1.57748526e-09 -5.84538197e-09 3.22671027e-09] [-1.57748526e-09 5.84538197e-09 -3.22671027e-09] [ 1.57748526e-09 5.84538197e-09 3.22671027e-09] [ 1.57748526e-09 -5.84538197e-09 -3.22671027e-09] [ 3.22671027e-09 -1.57748526e-09 -5.84538197e-09] [-3.22671027e-09 -1.57748526e-09 5.84538197e-09] [ 3.22671027e-09 1.57748526e-09 5.84538197e-09] [-3.22671027e-09 1.57748526e-09 -5.84538197e-09] [ 5.84538197e-09 -3.22671027e-09 1.57748526e-09] [-5.84538197e-09 3.22671027e-09 1.57748526e-09] [-5.84538197e-09 -3.22671027e-09 -1.57748526e-09] [ 5.84538197e-09 3.22671027e-09 -1.57748526e-09] [ 1.57748526e-09 5.84538197e-09 -3.22671027e-09] [ 1.57748526e-09 -5.84538197e-09 3.22671027e-09] [-1.57748526e-09 -5.84538197e-09 -3.22671027e-09] [-1.57748526e-09 5.84538197e-09 3.22671027e-09] [-3.22671027e-09 1.57748526e-09 5.84538197e-09] [ 3.22671027e-09 1.57748526e-09 -5.84538197e-09] [-3.22671027e-09 -1.57748526e-09 -5.84538197e-09] [ 3.22671027e-09 -1.57748526e-09 5.84538197e-09] [ 4.93367352e-09 -2.98487140e-09 4.66968302e-10] [-4.93367352e-09 2.98487140e-09 4.66968302e-10] [-4.93367352e-09 -2.98487140e-09 -4.66968302e-10] [ 4.93367352e-09 2.98487140e-09 -4.66968302e-10] [ 4.66968302e-10 4.93367352e-09 -2.98487140e-09] [ 4.66968302e-10 -4.93367352e-09 2.98487140e-09] [-4.66968302e-10 -4.93367352e-09 -2.98487140e-09] [-4.66968302e-10 4.93367352e-09 2.98487140e-09] [-2.98487140e-09 4.66968302e-10 4.93367352e-09] [ 2.98487140e-09 4.66968302e-10 -4.93367352e-09] [-2.98487140e-09 -4.66968302e-10 -4.93367352e-09] [ 2.98487140e-09 -4.66968302e-10 4.93367352e-09] [-4.93367352e-09 2.98487140e-09 -4.66968302e-10] [ 4.93367352e-09 -2.98487140e-09 -4.66968302e-10] [ 4.93367352e-09 2.98487140e-09 4.66968302e-10] [-4.93367352e-09 -2.98487140e-09 4.66968302e-10] [-4.66968302e-10 -4.93367352e-09 2.98487140e-09] [-4.66968302e-10 4.93367352e-09 -2.98487140e-09] [ 4.66968302e-10 4.93367352e-09 2.98487140e-09] [ 4.66968302e-10 -4.93367352e-09 -2.98487140e-09] [ 2.98487140e-09 -4.66968302e-10 -4.93367352e-09] [-2.98487140e-09 -4.66968302e-10 4.93367352e-09] [ 2.98487140e-09 4.66968302e-10 4.93367352e-09] [-2.98487140e-09 4.66968302e-10 -4.93367352e-09]] stress = [-5.28174481e-12 -5.28174481e-12 -5.28174481e-12 0.00000000e+00 0.00000000e+00 7.60903517e-32] energy per atom = -7.079951599871709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0