element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 17:24:16 -939.992635 11.563037 BFGS: 1 17:24:17 -966.391193 10.830564 BFGS: 2 17:24:18 -967.742456 6.971303 BFGS: 3 17:24:19 -973.347526 5.513821 BFGS: 4 17:24:20 -974.291681 8.210190 BFGS: 5 17:24:21 -969.572424 12.131096 BFGS: 6 17:24:22 -970.096269 12.162661 BFGS: 7 17:24:24 -969.223768 9.184237 BFGS: 8 17:24:25 -976.937381 3.894296 BFGS: 9 17:24:26 -969.855788 10.705865 BFGS: 10 17:24:28 -977.379362 6.336856 BFGS: 11 17:24:29 -972.269039 7.199180 BFGS: 12 17:24:31 -977.827135 5.642889 BFGS: 13 17:24:32 -968.526665 9.870176 BFGS: 14 17:24:34 -976.994911 6.520181 BFGS: 15 17:24:35 -975.447330 6.119055 BFGS: 16 17:24:37 -980.565480 4.644878 BFGS: 17 17:24:38 -965.074544 15.569301 BFGS: 18 17:24:40 -979.466365 6.938995 BFGS: 19 17:24:41 -973.331450 9.294390 BFGS: 20 17:24:43 -978.687959 4.778314 BFGS: 21 17:24:44 -972.997423 9.746583 BFGS: 22 17:24:46 -980.163529 3.381624 BFGS: 23 17:24:47 -978.487296 4.590026 BFGS: 24 17:24:49 -980.980829 4.052763 BFGS: 25 17:24:51 -976.622215 6.988541 BFGS: 26 17:24:53 -980.796101 4.330994 BFGS: 27 17:24:55 -977.770043 5.722613 BFGS: 28 17:24:56 -980.067803 3.862156 BFGS: 29 17:24:58 -977.981112 6.635056 BFGS: 30 17:25:00 -981.361900 2.253404 BFGS: 31 17:25:02 -978.189389 6.097917 BFGS: 32 17:25:04 -981.021968 4.152552 BFGS: 33 17:25:05 -977.390106 6.674600 BFGS: 34 17:25:07 -980.825036 3.956618 BFGS: 35 17:25:08 -977.275688 9.995070 BFGS: 36 17:25:10 -980.510243 4.053871 BFGS: 37 17:25:12 -977.987021 5.859046 BFGS: 38 17:25:13 -981.149278 3.288414 BFGS: 39 17:25:14 -977.414357 5.792824 BFGS: 40 17:25:15 -980.445882 4.061886 BFGS: 41 17:25:17 -978.362239 5.769681 BFGS: 42 17:25:18 -981.323462 2.789641 BFGS: 43 17:25:20 -977.804404 5.781040 BFGS: 44 17:25:21 -980.653775 3.934755 BFGS: 45 17:25:23 -978.234517 5.589173 BFGS: 46 17:25:24 -981.202730 3.374598 BFGS: 47 17:25:25 -977.555324 5.977899 BFGS: 48 17:25:26 -980.478942 3.751450 BFGS: 49 17:25:27 -978.401563 5.374332 BFGS: 50 17:25:28 -981.311610 2.926531 BFGS: 51 17:25:29 -977.605490 5.766291 BFGS: 52 17:25:30 -980.594689 3.828020 BFGS: 53 17:25:31 -978.321783 5.464987 BFGS: 54 17:25:32 -981.283937 3.205397 BFGS: 55 17:25:33 -977.856401 5.543886 BFGS: 56 17:25:35 -980.602414 3.761054 BFGS: 57 17:25:36 -978.500344 5.290234 BFGS: 58 17:25:37 -981.311894 3.144509 BFGS: 59 17:25:38 -977.795341 5.560141 BFGS: 60 17:25:39 -980.570709 3.798528 BFGS: 61 17:25:41 -978.848560 5.033480 BFGS: 62 17:25:42 -981.375041 2.966717 Minimization stalled after 63 steps. Maximum force component: 3.944473251223237 eV/Angstrom Maximum stress component: 0.22649571280218142 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', '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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.92375892e-01 9.22549396e-02] [1.20370622e-35 4.07624108e-01 9.22549396e-02] [1.75271718e-34 5.92375892e-01 9.07745060e-01] [0.00000000e+00 4.07624108e-01 9.07745060e-01] [5.00000000e-01 9.23758917e-02 5.92254940e-01] [5.00000000e-01 9.07624108e-01 5.92254940e-01] [5.00000000e-01 9.23758917e-02 4.07745060e-01] [5.00000000e-01 9.07624108e-01 4.07745060e-01] [7.91022928e-01 9.19638103e-01 1.94349764e-16] [2.08977072e-01 8.03618967e-02 1.94349764e-16] [2.08977072e-01 9.19638103e-01 1.94349764e-16] [7.91022928e-01 8.03618967e-02 1.94349764e-16] [2.91022928e-01 4.19638103e-01 5.00000000e-01] [7.08977072e-01 5.80361897e-01 5.00000000e-01] [7.08977072e-01 4.19638103e-01 5.00000000e-01] [2.91022928e-01 5.80361897e-01 5.00000000e-01] [9.50372436e-01 0.00000000e+00 4.09114052e-01] [4.96275637e-02 0.00000000e+00 4.09114052e-01] [4.96275637e-02 0.00000000e+00 5.90885948e-01] [9.50372436e-01 0.00000000e+00 5.90885948e-01] [4.50372436e-01 5.00000000e-01 9.09114052e-01] [5.49627564e-01 5.00000000e-01 9.09114052e-01] [5.49627564e-01 5.00000000e-01 9.08859484e-02] [4.50372436e-01 5.00000000e-01 9.08859484e-02] [3.43770386e-01 4.19061869e-01 7.56932271e-01] [6.56229614e-01 5.80938131e-01 7.56932271e-01] [6.56229614e-01 4.19061869e-01 2.43067729e-01] [3.43770386e-01 5.80938131e-01 2.43067729e-01] [8.43770386e-01 9.19061869e-01 2.56932271e-01] [1.56229614e-01 8.09381310e-02 2.56932271e-01] [1.56229614e-01 9.19061869e-01 7.43067729e-01] [8.43770386e-01 8.09381310e-02 7.43067729e-01] [6.56229614e-01 5.80938131e-01 2.43067729e-01] [3.43770386e-01 4.19061869e-01 2.43067729e-01] [3.43770386e-01 5.80938131e-01 7.56932271e-01] [6.56229614e-01 4.19061869e-01 7.56932271e-01] [1.56229614e-01 8.09381310e-02 7.43067729e-01] [8.43770386e-01 9.19061869e-01 7.43067729e-01] [8.43770386e-01 8.09381310e-02 2.56932271e-01] [1.56229614e-01 9.19061869e-01 2.56932271e-01] [4.12363102e-01 3.69679813e-01 8.36142956e-01] [5.87636898e-01 6.30320187e-01 8.36142956e-01] [5.87636898e-01 3.69679813e-01 1.63857044e-01] [4.12363102e-01 6.30320187e-01 1.63857044e-01] [9.12363102e-01 8.69679813e-01 3.36142956e-01] [8.76368984e-02 1.30320187e-01 3.36142956e-01] [8.76368984e-02 8.69679813e-01 6.63857044e-01] [9.12363102e-01 1.30320187e-01 6.63857044e-01] [5.87636898e-01 6.30320187e-01 1.63857044e-01] [4.12363102e-01 3.69679813e-01 1.63857044e-01] [4.12363102e-01 6.30320187e-01 8.36142956e-01] [5.87636898e-01 3.69679813e-01 8.36142956e-01] [8.76368984e-02 1.30320187e-01 6.63857044e-01] [9.12363102e-01 8.69679813e-01 6.63857044e-01] [9.12363102e-01 1.30320187e-01 3.36142956e-01] [8.76368984e-02 8.69679813e-01 3.36142956e-01] [3.17656927e-01 3.39741915e-01 6.28351295e-01] [6.82343073e-01 6.60258085e-01 6.28351295e-01] [6.82343073e-01 3.39741915e-01 3.71648705e-01] [3.17656927e-01 6.60258085e-01 3.71648705e-01] [8.17656927e-01 8.39741915e-01 1.28351295e-01] [1.82343073e-01 1.60258085e-01 1.28351295e-01] [1.82343073e-01 8.39741915e-01 8.71648705e-01] [8.17656927e-01 1.60258085e-01 8.71648705e-01] [6.82343073e-01 6.60258085e-01 3.71648705e-01] [3.17656927e-01 3.39741915e-01 3.71648705e-01] [3.17656927e-01 6.60258085e-01 6.28351295e-01] [6.82343073e-01 3.39741915e-01 6.28351295e-01] [1.82343073e-01 1.60258085e-01 8.71648705e-01] [8.17656927e-01 8.39741915e-01 8.71648705e-01] [8.17656927e-01 1.60258085e-01 1.28351295e-01] [1.82343073e-01 8.39741915e-01 1.28351295e-01] [4.58221603e-01 2.49475759e-01 7.84071984e-01] [5.41778397e-01 7.50524241e-01 7.84071984e-01] [5.41778397e-01 2.49475759e-01 2.15928016e-01] [4.58221603e-01 7.50524241e-01 2.15928016e-01] [9.58221603e-01 7.49475759e-01 2.84071984e-01] [4.17783974e-02 2.50524241e-01 2.84071984e-01] [4.17783974e-02 7.49475759e-01 7.15928016e-01] [9.58221603e-01 2.50524241e-01 7.15928016e-01] [5.41778397e-01 7.50524241e-01 2.15928016e-01] [4.58221603e-01 2.49475759e-01 2.15928016e-01] [4.58221603e-01 7.50524241e-01 7.84071984e-01] [5.41778397e-01 2.49475759e-01 7.84071984e-01] [4.17783974e-02 2.50524241e-01 7.15928016e-01] [9.58221603e-01 7.49475759e-01 7.15928016e-01] [9.58221603e-01 2.50524241e-01 2.84071984e-01] [4.17783974e-02 7.49475759e-01 2.84071984e-01] [3.62675529e-01 2.11396452e-01 5.79930935e-01] [6.37324471e-01 7.88603548e-01 5.79930935e-01] [6.37324471e-01 2.11396452e-01 4.20069065e-01] [3.62675529e-01 7.88603548e-01 4.20069065e-01] [8.62675529e-01 7.11396452e-01 7.99309346e-02] [1.37324471e-01 2.88603548e-01 7.99309346e-02] [1.37324471e-01 7.11396452e-01 9.20069065e-01] [8.62675529e-01 2.88603548e-01 9.20069065e-01] [6.37324471e-01 7.88603548e-01 4.20069065e-01] [3.62675529e-01 2.11396452e-01 4.20069065e-01] [3.62675529e-01 7.88603548e-01 5.79930935e-01] [6.37324471e-01 2.11396452e-01 5.79930935e-01] [1.37324471e-01 2.88603548e-01 9.20069065e-01] [8.62675529e-01 7.11396452e-01 9.20069065e-01] [8.62675529e-01 2.88603548e-01 7.99309346e-02] [1.37324471e-01 7.11396452e-01 7.99309346e-02] [4.30254730e-01 1.65556804e-01 6.62455217e-01] [5.69745270e-01 8.34443196e-01 6.62455217e-01] [5.69745270e-01 1.65556804e-01 3.37544783e-01] [4.30254730e-01 8.34443196e-01 3.37544783e-01] [9.30254730e-01 6.65556804e-01 1.62455217e-01] [6.97452697e-02 3.34443196e-01 1.62455217e-01] [6.97452697e-02 6.65556804e-01 8.37544783e-01] [9.30254730e-01 3.34443196e-01 8.37544783e-01] [5.69745270e-01 8.34443196e-01 3.37544783e-01] [4.30254730e-01 1.65556804e-01 3.37544783e-01] [4.30254730e-01 8.34443196e-01 6.62455217e-01] [5.69745270e-01 1.65556804e-01 6.62455217e-01] [6.97452697e-02 3.34443196e-01 8.37544783e-01] [9.30254730e-01 6.65556804e-01 8.37544783e-01] [9.30254730e-01 3.34443196e-01 1.62455217e-01] [6.97452697e-02 6.65556804e-01 1.62455217e-01]] cellpar = Cell([[16.98093582311509, 0.0, 0.0], [0.0, 9.055458880043048, -3.996276752070906e-36], [0.0, 2.232191786926796e-31, 9.155339411038712]]) forces = [[ 0.00000000e+00 -3.70616293e+00 -3.72456817e+00] [ 0.00000000e+00 3.70616293e+00 -3.72456817e+00] [ 0.00000000e+00 -3.70616293e+00 3.72456817e+00] [ 0.00000000e+00 3.70616293e+00 3.72456817e+00] [ 0.00000000e+00 -3.70616293e+00 -3.72456817e+00] [ 0.00000000e+00 3.70616293e+00 -3.72456817e+00] [ 0.00000000e+00 -3.70616293e+00 3.72456817e+00] [ 0.00000000e+00 3.70616293e+00 3.72456817e+00] [-5.06181682e-01 7.55379146e-01 -3.33357388e-37] [ 5.06181682e-01 -7.55379146e-01 3.33357388e-37] [ 5.06181682e-01 7.55379146e-01 -7.22228967e-30] [-5.06181682e-01 -7.55379146e-01 3.33357388e-37] [-5.06181682e-01 7.55379146e-01 -3.33357388e-37] [ 5.06181682e-01 -7.55379146e-01 3.33357388e-37] [ 5.06181682e-01 7.55379146e-01 -3.33357388e-37] [-5.06181682e-01 -7.55379146e-01 3.33357388e-37] [ 2.12464501e+00 8.98356782e-30 2.22284833e+00] [-2.12464501e+00 -1.42327990e-29 2.22284833e+00] [-2.12464501e+00 -3.62594470e-30 -2.22284833e+00] [ 2.12464501e+00 3.51755279e-30 -2.22284833e+00] [ 2.12464501e+00 7.19769345e-30 2.22284833e+00] [-2.12464501e+00 -1.42327990e-29 2.22284833e+00] [-2.12464501e+00 -5.41959567e-32 -2.22284833e+00] [ 2.12464501e+00 7.08930153e-30 -2.22284833e+00] [-1.97818741e+00 8.99938949e-01 -1.12173138e+00] [ 1.97818741e+00 -8.99938949e-01 -1.12173138e+00] [ 1.97818741e+00 8.99938949e-01 1.12173138e+00] [-1.97818741e+00 -8.99938949e-01 1.12173138e+00] [-1.97818741e+00 8.99938949e-01 -1.12173138e+00] [ 1.97818741e+00 -8.99938949e-01 -1.12173138e+00] [ 1.97818741e+00 8.99938949e-01 1.12173138e+00] [-1.97818741e+00 -8.99938949e-01 1.12173138e+00] [ 1.97818741e+00 -8.99938949e-01 1.12173138e+00] [-1.97818741e+00 8.99938949e-01 1.12173138e+00] [-1.97818741e+00 -8.99938949e-01 -1.12173138e+00] [ 1.97818741e+00 8.99938949e-01 -1.12173138e+00] [ 1.97818741e+00 -8.99938949e-01 1.12173138e+00] [-1.97818741e+00 8.99938949e-01 1.12173138e+00] [-1.97818741e+00 -8.99938949e-01 -1.12173138e+00] [ 1.97818741e+00 8.99938949e-01 -1.12173138e+00] [-1.98987952e+00 5.72590682e-01 2.14051925e+00] [ 1.98987952e+00 -5.72590682e-01 2.14051925e+00] [ 1.98987952e+00 5.72590682e-01 -2.14051925e+00] [-1.98987952e+00 -5.72590682e-01 -2.14051925e+00] [-1.98987952e+00 5.72590682e-01 2.14051925e+00] [ 1.98987952e+00 -5.72590682e-01 2.14051925e+00] [ 1.98987952e+00 5.72590682e-01 -2.14051925e+00] [-1.98987952e+00 -5.72590682e-01 -2.14051925e+00] [ 1.98987952e+00 -5.72590682e-01 -2.14051925e+00] [-1.98987952e+00 5.72590682e-01 -2.14051925e+00] [-1.98987952e+00 -5.72590682e-01 2.14051925e+00] [ 1.98987952e+00 5.72590682e-01 2.14051925e+00] [ 1.98987952e+00 -5.72590682e-01 -2.14051925e+00] [-1.98987952e+00 5.72590682e-01 -2.14051925e+00] [-1.98987952e+00 -5.72590682e-01 2.14051925e+00] [ 1.98987952e+00 5.72590682e-01 2.14051925e+00] [-1.55311433e-01 -2.02651977e-01 4.41659598e-01] [ 1.55311433e-01 2.02651977e-01 4.41659598e-01] [ 1.55311433e-01 -2.02651977e-01 -4.41659598e-01] [-1.55311433e-01 2.02651977e-01 -4.41659598e-01] [-1.55311433e-01 -2.02651977e-01 4.41659598e-01] [ 1.55311433e-01 2.02651977e-01 4.41659598e-01] [ 1.55311433e-01 -2.02651977e-01 -4.41659598e-01] [-1.55311433e-01 2.02651977e-01 -4.41659598e-01] [ 1.55311433e-01 2.02651977e-01 -4.41659598e-01] [-1.55311433e-01 -2.02651977e-01 -4.41659598e-01] [-1.55311433e-01 2.02651977e-01 4.41659598e-01] [ 1.55311433e-01 -2.02651977e-01 4.41659598e-01] [ 1.55311433e-01 2.02651977e-01 -4.41659598e-01] [-1.55311433e-01 -2.02651977e-01 -4.41659598e-01] [-1.55311433e-01 2.02651977e-01 4.41659598e-01] [ 1.55311433e-01 -2.02651977e-01 4.41659598e-01] [-1.52011282e+00 -1.25845614e-01 3.94447325e+00] [ 1.52011282e+00 1.25845614e-01 3.94447325e+00] [ 1.52011282e+00 -1.25845614e-01 -3.94447325e+00] [-1.52011282e+00 1.25845614e-01 -3.94447325e+00] [-1.52011282e+00 -1.25845614e-01 3.94447325e+00] [ 1.52011282e+00 1.25845614e-01 3.94447325e+00] [ 1.52011282e+00 -1.25845614e-01 -3.94447325e+00] [-1.52011282e+00 1.25845614e-01 -3.94447325e+00] [ 1.52011282e+00 1.25845614e-01 -3.94447325e+00] [-1.52011282e+00 -1.25845614e-01 -3.94447325e+00] [-1.52011282e+00 1.25845614e-01 3.94447325e+00] [ 1.52011282e+00 -1.25845614e-01 3.94447325e+00] [ 1.52011282e+00 1.25845614e-01 -3.94447325e+00] [-1.52011282e+00 -1.25845614e-01 -3.94447325e+00] [-1.52011282e+00 1.25845614e-01 3.94447325e+00] [ 1.52011282e+00 -1.25845614e-01 3.94447325e+00] [-2.78733088e+00 8.22458765e-01 -1.85834561e+00] [ 2.78733088e+00 -8.22458765e-01 -1.85834561e+00] [ 2.78733088e+00 8.22458765e-01 1.85834561e+00] [-2.78733088e+00 -8.22458765e-01 1.85834561e+00] [-2.78733088e+00 8.22458765e-01 -1.85834561e+00] [ 2.78733088e+00 -8.22458765e-01 -1.85834561e+00] [ 2.78733088e+00 8.22458765e-01 1.85834561e+00] [-2.78733088e+00 -8.22458765e-01 1.85834561e+00] [ 2.78733088e+00 -8.22458765e-01 1.85834561e+00] [-2.78733088e+00 8.22458765e-01 1.85834561e+00] [-2.78733088e+00 -8.22458765e-01 -1.85834561e+00] [ 2.78733088e+00 8.22458765e-01 -1.85834561e+00] [ 2.78733088e+00 -8.22458765e-01 1.85834561e+00] [-2.78733088e+00 8.22458765e-01 1.85834561e+00] [-2.78733088e+00 -8.22458765e-01 -1.85834561e+00] [ 2.78733088e+00 8.22458765e-01 -1.85834561e+00] [-3.69904988e+00 -3.57391105e+00 -2.32313117e+00] [ 3.69904988e+00 3.57391105e+00 -2.32313117e+00] [ 3.69904988e+00 -3.57391105e+00 2.32313117e+00] [-3.69904988e+00 3.57391105e+00 2.32313117e+00] [-3.69904988e+00 -3.57391105e+00 -2.32313117e+00] [ 3.69904988e+00 3.57391105e+00 -2.32313117e+00] [ 3.69904988e+00 -3.57391105e+00 2.32313117e+00] [-3.69904988e+00 3.57391105e+00 2.32313117e+00] [ 3.69904988e+00 3.57391105e+00 2.32313117e+00] [-3.69904988e+00 -3.57391105e+00 2.32313117e+00] [-3.69904988e+00 3.57391105e+00 -2.32313117e+00] [ 3.69904988e+00 -3.57391105e+00 -2.32313117e+00] [ 3.69904988e+00 3.57391105e+00 2.32313117e+00] [-3.69904988e+00 -3.57391105e+00 2.32313117e+00] [-3.69904988e+00 3.57391105e+00 -2.32313117e+00] [ 3.69904988e+00 -3.57391105e+00 -2.32313117e+00]] stress = [-2.26495713e-01 -1.75748047e-01 -1.59671260e-01 -9.20952635e-33 0.00000000e+00 0.00000000e+00] energy per atom = -8.039561761136234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0