element(s): ['C', 'O'] AFLOW prototype label: AB2_tP12_92_a_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1644', '1.4289559', '0.49132064', '0.17038813', '0.15143763', '0.25406626'] Parameter values for parameter set 1: ['5.179', '1.4901332', '0.49144467', '0.16922066', '0.15163767', '0.25258432'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49132064 0.49132064 0. ] [0.17038813 0.15143763 0.25406626]] spacegroup = 92 cell = [[5.1644, 0, 0], [0, 5.1644, 0], [0, 0, 7.3797]] ========================================= Step Time Energy fmax BFGS: 0 12:12:23 -59.074597 27.688206 BFGS: 1 12:12:24 -68.717365 12.914573 BFGS: 2 12:12:24 -70.154262 3.532559 BFGS: 3 12:12:24 -70.204017 2.089884 BFGS: 4 12:12:24 -70.238394 0.185712 BFGS: 5 12:12:24 -70.239304 0.146572 BFGS: 6 12:12:24 -70.241226 0.251669 BFGS: 7 12:12:24 -70.254063 0.875836 BFGS: 8 12:12:24 -70.267577 1.161559 BFGS: 9 12:12:24 -70.281397 1.239195 BFGS: 10 12:12:24 -70.294942 1.191097 BFGS: 11 12:12:24 -70.301549 1.046511 BFGS: 12 12:12:24 -70.312074 0.778486 BFGS: 13 12:12:24 -70.313920 0.519790 BFGS: 14 12:12:24 -70.319288 0.283337 BFGS: 15 12:12:24 -70.322746 0.078592 BFGS: 16 12:12:24 -70.324631 0.100269 BFGS: 17 12:12:24 -70.325389 0.197777 BFGS: 18 12:12:24 -70.325696 0.161467 BFGS: 19 12:12:24 -70.326323 0.037243 BFGS: 20 12:12:24 -70.326665 0.132227 BFGS: 21 12:12:24 -70.327427 0.294769 BFGS: 22 12:12:24 -70.328751 0.469451 BFGS: 23 12:12:24 -70.330768 0.587592 BFGS: 24 12:12:24 -70.333518 0.516431 BFGS: 25 12:12:24 -70.336222 0.164315 BFGS: 26 12:12:24 -70.336757 0.046793 BFGS: 27 12:12:24 -70.336847 0.020616 BFGS: 28 12:12:24 -70.336868 0.020240 BFGS: 29 12:12:24 -70.336895 0.019881 BFGS: 30 12:12:24 -70.336970 0.044351 BFGS: 31 12:12:24 -70.337156 0.064852 BFGS: 32 12:12:24 -70.337640 0.117750 BFGS: 33 12:12:24 -70.338268 0.132218 BFGS: 34 12:12:24 -70.339014 0.166813 BFGS: 35 12:12:24 -70.339831 0.170480 BFGS: 36 12:12:24 -70.340721 0.196280 BFGS: 37 12:12:24 -70.341639 0.195542 BFGS: 38 12:12:24 -70.342604 0.214267 BFGS: 39 12:12:24 -70.343579 0.213929 BFGS: 40 12:12:24 -70.344586 0.226331 BFGS: 41 12:12:24 -70.345595 0.226959 BFGS: 42 12:12:24 -70.346625 0.235283 BFGS: 43 12:12:24 -70.347654 0.236193 BFGS: 44 12:12:24 -70.348695 0.242148 BFGS: 45 12:12:24 -70.349734 0.242969 BFGS: 46 12:12:24 -70.350781 0.247560 BFGS: 47 12:12:24 -70.351824 0.248187 BFGS: 48 12:12:24 -70.352873 0.252032 BFGS: 49 12:12:24 -70.353918 0.252459 BFGS: 50 12:12:24 -70.354968 0.255980 BFGS: 51 12:12:24 -70.356013 0.256213 BFGS: 52 12:12:24 -70.357064 0.259742 BFGS: 53 12:12:24 -70.358111 0.259746 BFGS: 54 12:12:24 -70.359166 0.263575 BFGS: 55 12:12:24 -70.360217 0.263182 BFGS: 56 12:12:24 -70.361280 0.267473 BFGS: 57 12:12:24 -70.362337 0.266316 BFGS: 58 12:12:24 -70.363410 0.271224 BFGS: 59 12:12:24 -70.364474 0.268897 BFGS: 60 12:12:24 -70.365559 0.274520 BFGS: 61 12:12:24 -70.366631 0.270707 BFGS: 62 12:12:24 -70.367731 0.276852 BFGS: 63 12:12:24 -70.368814 0.271587 BFGS: 64 12:12:24 -70.369928 0.277463 BFGS: 65 12:12:25 -70.371022 0.271198 BFGS: 66 12:12:25 -70.372148 0.275547 BFGS: 67 12:12:25 -70.373253 0.268700 BFGS: 68 12:12:25 -70.374384 0.270440 BFGS: 69 12:12:25 -70.375495 0.262919 BFGS: 70 12:12:25 -70.376619 0.261571 BFGS: 71 12:12:25 -70.377720 0.252958 BFGS: 72 12:12:25 -70.378816 0.248659 BFGS: 73 12:12:25 -70.379878 0.238719 BFGS: 74 12:12:25 -70.380917 0.232245 BFGS: 75 12:12:25 -70.381909 0.221377 BFGS: 76 12:12:25 -70.382860 0.214117 BFGS: 77 12:12:25 -70.383753 0.203145 BFGS: 78 12:12:25 -70.384597 0.196708 BFGS: 79 12:12:25 -70.385382 0.186065 BFGS: 80 12:12:25 -70.386121 0.181876 BFGS: 81 12:12:25 -70.386807 0.170732 BFGS: 82 12:12:25 -70.387456 0.170626 BFGS: 83 12:12:25 -70.388060 0.156375 BFGS: 84 12:12:25 -70.388636 0.163254 BFGS: 85 12:12:25 -70.389173 0.145375 BFGS: 86 12:12:25 -70.389689 0.154384 BFGS: 87 12:12:25 -70.390175 0.141230 BFGS: 88 12:12:25 -70.390640 0.144390 BFGS: 89 12:12:25 -70.391083 0.135833 BFGS: 90 12:12:25 -70.391505 0.135613 BFGS: 91 12:12:25 -70.391909 0.128559 BFGS: 92 12:12:25 -70.392294 0.126924 BFGS: 93 12:12:25 -70.392661 0.119890 BFGS: 94 12:12:25 -70.393010 0.117814 BFGS: 95 12:12:25 -70.393342 0.109928 BFGS: 96 12:12:25 -70.393654 0.108400 BFGS: 97 12:12:25 -70.393951 0.098577 BFGS: 98 12:12:25 -70.394227 0.099388 BFGS: 99 12:12:25 -70.394489 0.085863 BFGS: 100 12:12:25 -70.394728 0.091368 BFGS: 101 12:12:25 -70.394954 0.074907 BFGS: 102 12:12:25 -70.395155 0.081151 BFGS: 103 12:12:25 -70.395345 0.067379 BFGS: 104 12:12:25 -70.395511 0.068755 BFGS: 105 12:12:25 -70.395662 0.056866 BFGS: 106 12:12:25 -70.395791 0.055030 BFGS: 107 12:12:25 -70.395902 0.041641 BFGS: 108 12:12:25 -70.395987 0.039260 BFGS: 109 12:12:25 -70.396051 0.018758 BFGS: 110 12:12:25 -70.396081 0.024723 BFGS: 111 12:12:25 -70.396083 0.017316 BFGS: 112 12:12:25 -70.396088 0.002433 BFGS: 113 12:12:25 -70.396089 0.000385 BFGS: 114 12:12:25 -70.396089 0.000132 BFGS: 115 12:12:25 -70.396090 0.000103 BFGS: 116 12:12:25 -70.396090 0.000075 BFGS: 117 12:12:25 -70.396090 0.000070 BFGS: 118 12:12:25 -70.396090 0.000160 BFGS: 119 12:12:25 -70.396090 0.000133 BFGS: 120 12:12:25 -70.396090 0.000180 BFGS: 121 12:12:25 -70.396090 0.000259 BFGS: 122 12:12:25 -70.396090 0.000485 BFGS: 123 12:12:25 -70.396090 0.000571 BFGS: 124 12:12:25 -70.396090 0.000375 BFGS: 125 12:12:25 -70.396090 0.000104 BFGS: 126 12:12:25 -70.396090 0.000009 BFGS: 127 12:12:26 -70.396090 0.000001 BFGS: 128 12:12:26 -70.396090 0.000001 BFGS: 129 12:12:26 -70.396090 0.000001 BFGS: 130 12:12:26 -70.396090 0.000001 BFGS: 131 12:12:26 -70.396090 0.000000 BFGS: 132 12:12:26 -70.396090 0.000000 BFGS: 133 12:12:26 -70.396090 0.000000 BFGS: 134 12:12:26 -70.396090 0.000000 BFGS: 135 12:12:26 -70.396090 0.000000 Minimization converged after 135 steps. Maximum force component: 5.805204848178397e-09 eV/Angstrom Maximum stress component: 4.713607664854357e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.00000000e-01 5.00000000e-01 3.54212375e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.55094757e-10 1.00000000e+00 2.50000000e-01] [1.00000000e+00 1.55094759e-10 7.50000000e-01] [1.91019871e-01 1.91019874e-01 2.50000000e-01] [8.08980129e-01 8.08980126e-01 7.50000000e-01] [3.08980126e-01 6.91019871e-01 5.00000000e-01] [6.91019874e-01 3.08980129e-01 1.00000000e+00] [3.08980129e-01 6.91019874e-01 1.95716776e-11] [6.91019871e-01 3.08980126e-01 5.00000000e-01] [1.91019874e-01 1.91019871e-01 7.50000000e-01] [8.08980126e-01 8.08980129e-01 2.50000000e-01]] cellpar = Cell([[4.689040302572235, 1.068156753551318e-34, 1.0805040675331202e-35], [7.199442860197507e-35, 4.689040302572226, -8.72435022459782e-18], [2.4800782204477916e-35, -1.1653346777545335e-17, 10.28721669428753]]) forces = [[ 5.80520485e-09 5.80520485e-09 -1.08010674e-26] [-5.80520485e-09 -5.80520485e-09 1.08010674e-26] [-5.80520485e-09 5.80520485e-09 -1.08011308e-26] [ 5.80520485e-09 -5.80520485e-09 1.08009406e-26] [ 3.93028912e-09 -2.73469698e-09 -7.26247135e-10] [-3.93028912e-09 2.73469698e-09 -7.26247135e-10] [ 2.73469698e-09 3.93028912e-09 -7.26247135e-10] [-2.73469698e-09 -3.93028912e-09 -7.26247135e-10] [-3.93028912e-09 -2.73469698e-09 7.26247135e-10] [ 3.93028912e-09 2.73469698e-09 7.26247135e-10] [-2.73469698e-09 3.93028912e-09 7.26247135e-10] [ 2.73469698e-09 -3.93028912e-09 7.26247135e-10]] stress = [-4.71360766e-11 -4.71360766e-11 -3.81413330e-11 -7.40406370e-27 -3.28942103e-46 -4.18603417e-62] energy per atom = -5.773954987843495 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49144467 0.49144467 0. ] [0.16922066 0.15163767 0.25258432]] spacegroup = 92 cell = [[5.179, 0, 0], [0, 5.179, 0], [0, 0, 7.7174]] ========================================= Step Time Energy fmax BFGS: 0 12:12:27 -59.007040 27.721862 BFGS: 1 12:12:27 -68.708477 13.264374 BFGS: 2 12:12:27 -70.153275 4.835974 BFGS: 3 12:12:27 -70.250434 2.646885 BFGS: 4 12:12:27 -70.303692 0.161199 BFGS: 5 12:12:27 -70.304306 0.093221 BFGS: 6 12:12:27 -70.305213 0.181590 BFGS: 7 12:12:27 -70.308992 0.548298 BFGS: 8 12:12:27 -70.315525 0.887626 BFGS: 9 12:12:27 -70.317547 0.981076 BFGS: 10 12:12:27 -70.326199 0.654002 BFGS: 11 12:12:27 -70.331498 0.318047 BFGS: 12 12:12:27 -70.333675 0.042992 BFGS: 13 12:12:27 -70.333932 0.066685 BFGS: 14 12:12:27 -70.334191 0.090001 BFGS: 15 12:12:27 -70.334899 0.102126 BFGS: 16 12:12:27 -70.336243 0.082738 BFGS: 17 12:12:27 -70.338237 0.031571 BFGS: 18 12:12:27 -70.340867 0.112724 BFGS: 19 12:12:27 -70.343506 0.381262 BFGS: 20 12:12:27 -70.344997 0.375722 BFGS: 21 12:12:27 -70.347429 0.098579 BFGS: 22 12:12:27 -70.347617 0.037140 BFGS: 23 12:12:27 -70.347678 0.018118 BFGS: 24 12:12:27 -70.347691 0.017520 BFGS: 25 12:12:27 -70.347705 0.017053 BFGS: 26 12:12:27 -70.347754 0.031843 BFGS: 27 12:12:27 -70.347882 0.044409 BFGS: 28 12:12:27 -70.348235 0.078101 BFGS: 29 12:12:27 -70.348714 0.090393 BFGS: 30 12:12:27 -70.349324 0.110265 BFGS: 31 12:12:27 -70.350030 0.118978 BFGS: 32 12:12:27 -70.350815 0.132949 BFGS: 33 12:12:27 -70.351656 0.139309 BFGS: 34 12:12:27 -70.352545 0.150148 BFGS: 35 12:12:27 -70.353467 0.154863 BFGS: 36 12:12:27 -70.354421 0.163659 BFGS: 37 12:12:27 -70.355395 0.167299 BFGS: 38 12:12:27 -70.356392 0.174533 BFGS: 39 12:12:27 -70.357401 0.177560 BFGS: 40 12:12:27 -70.358428 0.183461 BFGS: 41 12:12:27 -70.359464 0.186181 BFGS: 42 12:12:27 -70.360514 0.190848 BFGS: 43 12:12:27 -70.361571 0.193272 BFGS: 44 12:12:27 -70.362639 0.196641 BFGS: 45 12:12:27 -70.363712 0.198507 BFGS: 46 12:12:27 -70.364792 0.200478 BFGS: 47 12:12:27 -70.365874 0.201380 BFGS: 48 12:12:27 -70.366958 0.201808 BFGS: 49 12:12:27 -70.368041 0.201301 BFGS: 50 12:12:27 -70.369120 0.199989 BFGS: 51 12:12:27 -70.370191 0.197729 BFGS: 52 12:12:27 -70.371250 0.194549 BFGS: 53 12:12:28 -70.372292 0.190473 BFGS: 54 12:12:28 -70.373311 0.185611 BFGS: 55 12:12:28 -70.374302 0.180128 BFGS: 56 12:12:28 -70.375258 0.174242 BFGS: 57 12:12:28 -70.376175 0.168176 BFGS: 58 12:12:28 -70.377048 0.162140 BFGS: 59 12:12:28 -70.377875 0.156292 BFGS: 60 12:12:28 -70.378655 0.150712 BFGS: 61 12:12:28 -70.379390 0.145429 BFGS: 62 12:12:28 -70.380080 0.140434 BFGS: 63 12:12:28 -70.380728 0.135697 BFGS: 64 12:12:28 -70.381335 0.131176 BFGS: 65 12:12:28 -70.381905 0.126820 BFGS: 66 12:12:28 -70.382440 0.122577 BFGS: 67 12:12:28 -70.382942 0.118402 BFGS: 68 12:12:28 -70.383413 0.114246 BFGS: 69 12:12:28 -70.383854 0.110080 BFGS: 70 12:12:28 -70.384268 0.105855 BFGS: 71 12:12:28 -70.384655 0.101557 BFGS: 72 12:12:28 -70.385017 0.097125 BFGS: 73 12:12:28 -70.385355 0.092603 BFGS: 74 12:12:28 -70.385670 0.087813 BFGS: 75 12:12:28 -70.385963 0.083057 BFGS: 76 12:12:28 -70.386234 0.077531 BFGS: 77 12:12:28 -70.386484 0.073144 BFGS: 78 12:12:28 -70.386715 0.064790 BFGS: 79 12:12:28 -70.386925 0.066666 BFGS: 80 12:12:28 -70.387117 0.041271 BFGS: 81 12:12:28 -70.387283 0.065447 BFGS: 82 12:12:28 -70.387437 0.050665 BFGS: 83 12:12:28 -70.387573 0.047660 BFGS: 84 12:12:28 -70.387696 0.039090 BFGS: 85 12:12:28 -70.387806 0.031819 BFGS: 86 12:12:28 -70.387903 0.023283 BFGS: 87 12:12:28 -70.387991 0.016117 BFGS: 88 12:12:28 -70.388071 0.011979 BFGS: 89 12:12:28 -70.388148 0.014803 BFGS: 90 12:12:28 -70.388226 0.022215 BFGS: 91 12:12:28 -70.388311 0.029360 BFGS: 92 12:12:28 -70.388408 0.038563 BFGS: 93 12:12:28 -70.388517 0.042167 BFGS: 94 12:12:28 -70.388656 0.057692 BFGS: 95 12:12:28 -70.388785 0.043448 BFGS: 96 12:12:28 -70.388971 0.064111 BFGS: 97 12:12:28 -70.389145 0.054784 BFGS: 98 12:12:28 -70.389376 0.063113 BFGS: 99 12:12:28 -70.389631 0.062469 BFGS: 100 12:12:28 -70.389951 0.071770 BFGS: 101 12:12:28 -70.390296 0.071525 BFGS: 102 12:12:28 -70.390749 0.091489 BFGS: 103 12:12:28 -70.391142 0.074349 BFGS: 104 12:12:28 -70.391838 0.155022 BFGS: 105 12:12:28 -70.392179 0.103260 BFGS: 106 12:12:28 -70.392768 0.129367 BFGS: 107 12:12:28 -70.393174 0.139827 BFGS: 108 12:12:28 -70.393878 0.157708 BFGS: 109 12:12:28 -70.394414 0.136572 BFGS: 110 12:12:28 -70.394818 0.116196 BFGS: 111 12:12:28 -70.395153 0.092732 BFGS: 112 12:12:28 -70.395426 0.069283 BFGS: 113 12:12:28 -70.395645 0.046306 BFGS: 114 12:12:28 -70.395816 0.025131 BFGS: 115 12:12:28 -70.395943 0.007632 BFGS: 116 12:12:28 -70.396027 0.004542 BFGS: 117 12:12:28 -70.396070 0.008558 BFGS: 118 12:12:28 -70.396080 0.006067 BFGS: 119 12:12:29 -70.396087 0.005347 BFGS: 120 12:12:29 -70.396090 0.000686 BFGS: 121 12:12:29 -70.396090 0.002418 BFGS: 122 12:12:29 -70.396090 0.000816 BFGS: 123 12:12:29 -70.396090 0.000179 BFGS: 124 12:12:29 -70.396090 0.000065 BFGS: 125 12:12:29 -70.396090 0.000022 BFGS: 126 12:12:29 -70.396090 0.000005 BFGS: 127 12:12:29 -70.396090 0.000004 BFGS: 128 12:12:29 -70.396090 0.000002 BFGS: 129 12:12:29 -70.396090 0.000001 BFGS: 130 12:12:29 -70.396090 0.000000 BFGS: 131 12:12:29 -70.396090 0.000000 BFGS: 132 12:12:29 -70.396090 0.000000 BFGS: 133 12:12:29 -70.396090 0.000000 BFGS: 134 12:12:29 -70.396090 0.000000 BFGS: 135 12:12:29 -70.396090 0.000000 Minimization converged after 135 steps. Maximum force component: 7.180768649067051e-09 eV/Angstrom Maximum stress component: 1.1056261505488371e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.00000001e-01 5.00000001e-01 1.26014984e-31] [4.99999999e-01 4.99999999e-01 5.00000000e-01] [9.99999999e-01 6.55450805e-10 2.50000000e-01] [6.55449695e-10 9.99999999e-01 7.50000000e-01] [1.91019869e-01 1.91019875e-01 2.50000000e-01] [8.08980131e-01 8.08980125e-01 7.50000000e-01] [3.08980125e-01 6.91019869e-01 5.00000000e-01] [6.91019875e-01 3.08980131e-01 1.00000000e+00] [3.08980131e-01 6.91019875e-01 4.61149341e-10] [6.91019869e-01 3.08980125e-01 5.00000000e-01] [1.91019875e-01 1.91019869e-01 7.50000000e-01] [8.08980125e-01 8.08980131e-01 2.50000000e-01]] cellpar = Cell([[4.689040317349511, 1.5238130871503786e-36, -9.34380264789198e-37], [-7.723633911964374e-36, 4.689040317349524, 2.3336071753025983e-18], [-2.3091704513533292e-36, -2.4045095015058735e-17, 10.287216648628624]]) forces = [[ 6.09986124e-09 6.09986124e-09 3.03573418e-27] [-6.09986124e-09 -6.09986124e-09 -3.03573418e-27] [-6.09986124e-09 6.09986124e-09 3.03573418e-27] [ 6.09986124e-09 -6.09986124e-09 -3.03573418e-27] [ 7.18076865e-09 -1.07204776e-09 1.59223608e-10] [-7.18076865e-09 1.07204776e-09 1.59223608e-10] [ 1.07204776e-09 7.18076865e-09 1.59223608e-10] [-1.07204776e-09 -7.18076865e-09 1.59223608e-10] [-7.18076865e-09 -1.07204776e-09 -1.59223608e-10] [ 7.18076865e-09 1.07204776e-09 -1.59223608e-10] [-1.07204776e-09 7.18076865e-09 -1.59223608e-10] [ 1.07204776e-09 -7.18076865e-09 -1.59223608e-10]] stress = [-1.10562615e-10 -1.10562615e-10 -6.32436451e-11 1.70295423e-27 4.35339916e-47 -1.22018046e-63] energy per atom = -5.773954987844735 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.