element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', '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: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 15:07:48 -788.422456 23.511541 BFGS: 1 15:07:49 -1028.731778 17.038766 BFGS: 2 15:07:50 -1125.501949 8.329154 BFGS: 3 15:07:52 -1137.997206 6.247862 BFGS: 4 15:07:53 -1155.782724 5.149379 BFGS: 5 15:07:54 -1185.632874 4.684398 BFGS: 6 15:07:54 -1204.751382 3.009737 BFGS: 7 15:07:55 -1215.825209 3.383561 BFGS: 8 15:07:55 -1223.489771 1.058490 BFGS: 9 15:07:56 -1226.361115 1.075125 BFGS: 10 15:07:58 -1227.545684 1.185571 BFGS: 11 15:07:59 -1229.317052 1.151975 BFGS: 12 15:08:00 -1231.166851 0.923465 BFGS: 13 15:08:01 -1232.572431 0.503709 BFGS: 14 15:08:02 -1233.021351 0.171379 BFGS: 15 15:08:03 -1233.072327 0.117587 BFGS: 16 15:08:05 -1233.087378 0.089037 BFGS: 17 15:08:06 -1233.099212 0.045844 BFGS: 18 15:08:07 -1233.105181 0.033050 BFGS: 19 15:08:09 -1233.107489 0.026513 BFGS: 20 15:08:10 -1233.108984 0.022698 BFGS: 21 15:08:11 -1233.111060 0.019710 BFGS: 22 15:08:12 -1233.112950 0.015287 BFGS: 23 15:08:14 -1233.114140 0.015487 BFGS: 24 15:08:15 -1233.114922 0.014203 BFGS: 25 15:08:16 -1233.115959 0.013423 BFGS: 26 15:08:17 -1233.117495 0.011329 BFGS: 27 15:08:18 -1233.118894 0.006329 BFGS: 28 15:08:19 -1233.119444 0.002371 BFGS: 29 15:08:20 -1233.119522 0.001608 BFGS: 30 15:08:20 -1233.119531 0.001733 BFGS: 31 15:08:21 -1233.119539 0.001771 BFGS: 32 15:08:22 -1233.119558 0.001727 BFGS: 33 15:08:23 -1233.119579 0.001391 BFGS: 34 15:08:24 -1233.119594 0.000703 BFGS: 35 15:08:25 -1233.119597 0.000189 BFGS: 36 15:08:26 -1233.119597 0.000031 BFGS: 37 15:08:27 -1233.119597 0.000009 BFGS: 38 15:08:28 -1233.119597 0.000004 BFGS: 39 15:08:28 -1233.119597 0.000000 BFGS: 40 15:08:30 -1233.119597 0.000000 BFGS: 41 15:08:31 -1233.119597 0.000000 BFGS: 42 15:08:32 -1233.119597 0.000000 BFGS: 43 15:08:32 -1233.119597 0.000000 Minimization converged after 43 steps. Maximum force component: 5.07410831382777e-09 eV/Angstrom Maximum stress component: 1.4634194146381852e-11 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', '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 = [[1.33588184e-35 5.31553507e-02 7.39782567e-01] [8.12713395e-37 9.46844649e-01 7.39782567e-01] [1.77944715e-35 5.31553507e-02 2.60217433e-01] [0.00000000e+00 9.46844649e-01 2.60217433e-01] [7.39782567e-01 1.00000000e+00 5.31553507e-02] [7.39782567e-01 1.00000000e+00 9.46844649e-01] [2.60217433e-01 1.00000000e+00 5.31553507e-02] [2.60217433e-01 1.00000000e+00 9.46844649e-01] [5.31553507e-02 7.39782567e-01 7.99016144e-36] [9.46844649e-01 7.39782567e-01 7.01037004e-36] [5.31553507e-02 2.60217433e-01 8.20586187e-36] [9.46844649e-01 2.60217433e-01 2.22898291e-35] [0.00000000e+00 5.53155351e-01 2.39782567e-01] [1.72895477e-35 4.46844649e-01 2.39782567e-01] [0.00000000e+00 5.53155351e-01 7.60217433e-01] [0.00000000e+00 4.46844649e-01 7.60217433e-01] [7.39782567e-01 5.00000000e-01 5.53155351e-01] [7.39782567e-01 5.00000000e-01 4.46844649e-01] [2.60217433e-01 5.00000000e-01 5.53155351e-01] [2.60217433e-01 5.00000000e-01 4.46844649e-01] [5.31553507e-02 2.39782567e-01 5.00000000e-01] [9.46844649e-01 2.39782567e-01 5.00000000e-01] [5.31553507e-02 7.60217433e-01 5.00000000e-01] [9.46844649e-01 7.60217433e-01 5.00000000e-01] [5.00000000e-01 5.31553507e-02 2.39782567e-01] [5.00000000e-01 9.46844649e-01 2.39782567e-01] [5.00000000e-01 5.31553507e-02 7.60217433e-01] [5.00000000e-01 9.46844649e-01 7.60217433e-01] [2.39782567e-01 1.00000000e+00 5.53155351e-01] [2.39782567e-01 1.00000000e+00 4.46844649e-01] [7.60217433e-01 1.00000000e+00 5.53155351e-01] [7.60217433e-01 1.00000000e+00 4.46844649e-01] [5.53155351e-01 7.39782567e-01 5.00000000e-01] [4.46844649e-01 7.39782567e-01 5.00000000e-01] [5.53155351e-01 2.60217433e-01 5.00000000e-01] [4.46844649e-01 2.60217433e-01 5.00000000e-01] [5.00000000e-01 5.53155351e-01 7.39782567e-01] [5.00000000e-01 4.46844649e-01 7.39782567e-01] [5.00000000e-01 5.53155351e-01 2.60217433e-01] [5.00000000e-01 4.46844649e-01 2.60217433e-01] [2.39782567e-01 5.00000000e-01 5.31553507e-02] [2.39782567e-01 5.00000000e-01 9.46844649e-01] [7.60217433e-01 5.00000000e-01 5.31553507e-02] [7.60217433e-01 5.00000000e-01 9.46844649e-01] [5.53155351e-01 2.39782567e-01 0.00000000e+00] [4.46844649e-01 2.39782567e-01 7.90136689e-36] [5.53155351e-01 7.60217433e-01 1.83174925e-37] [4.46844649e-01 7.60217433e-01 2.39448272e-35] [6.06989284e-01 7.73053768e-01 5.87105134e-01] [3.93010716e-01 2.26946232e-01 5.87105134e-01] [3.93010716e-01 7.73053768e-01 4.12894866e-01] [6.06989284e-01 2.26946232e-01 4.12894866e-01] [5.87105134e-01 6.06989284e-01 7.73053768e-01] [5.87105134e-01 3.93010716e-01 2.26946232e-01] [4.12894866e-01 3.93010716e-01 7.73053768e-01] [4.12894866e-01 6.06989284e-01 2.26946232e-01] [7.73053768e-01 5.87105134e-01 6.06989284e-01] [2.26946232e-01 5.87105134e-01 3.93010716e-01] [7.73053768e-01 4.12894866e-01 3.93010716e-01] [2.26946232e-01 4.12894866e-01 6.06989284e-01] [6.06989284e-01 2.73053768e-01 8.71051344e-02] [3.93010716e-01 7.26946232e-01 8.71051344e-02] [3.93010716e-01 2.73053768e-01 9.12894866e-01] [6.06989284e-01 7.26946232e-01 9.12894866e-01] [5.87105134e-01 1.06989284e-01 2.73053768e-01] [5.87105134e-01 8.93010716e-01 7.26946232e-01] [4.12894866e-01 8.93010716e-01 2.73053768e-01] [4.12894866e-01 1.06989284e-01 7.26946232e-01] [7.73053768e-01 8.71051344e-02 1.06989284e-01] [2.26946232e-01 8.71051344e-02 8.93010716e-01] [7.73053768e-01 9.12894866e-01 8.93010716e-01] [2.26946232e-01 9.12894866e-01 1.06989284e-01] [1.06989284e-01 7.73053768e-01 8.71051344e-02] [8.93010716e-01 2.26946232e-01 8.71051344e-02] [8.93010716e-01 7.73053768e-01 9.12894866e-01] [1.06989284e-01 2.26946232e-01 9.12894866e-01] [8.71051344e-02 6.06989284e-01 2.73053768e-01] [8.71051344e-02 3.93010716e-01 7.26946232e-01] [9.12894866e-01 3.93010716e-01 2.73053768e-01] [9.12894866e-01 6.06989284e-01 7.26946232e-01] [2.73053768e-01 5.87105134e-01 1.06989284e-01] [7.26946232e-01 5.87105134e-01 8.93010716e-01] [2.73053768e-01 4.12894866e-01 8.93010716e-01] [7.26946232e-01 4.12894866e-01 1.06989284e-01] [1.06989284e-01 2.73053768e-01 5.87105134e-01] [8.93010716e-01 7.26946232e-01 5.87105134e-01] [8.93010716e-01 2.73053768e-01 4.12894866e-01] [1.06989284e-01 7.26946232e-01 4.12894866e-01] [8.71051344e-02 1.06989284e-01 7.73053768e-01] [8.71051344e-02 8.93010716e-01 2.26946232e-01] [9.12894866e-01 8.93010716e-01 7.73053768e-01] [9.12894866e-01 1.06989284e-01 2.26946232e-01] [2.73053768e-01 8.71051344e-02 6.06989284e-01] [7.26946232e-01 8.71051344e-02 3.93010716e-01] [2.73053768e-01 9.12894866e-01 3.93010716e-01] [7.26946232e-01 9.12894866e-01 6.06989284e-01] [3.93010716e-01 2.26946232e-01 4.12894866e-01] [6.06989284e-01 7.73053768e-01 4.12894866e-01] [6.06989284e-01 2.26946232e-01 5.87105134e-01] [3.93010716e-01 7.73053768e-01 5.87105134e-01] [4.12894866e-01 3.93010716e-01 2.26946232e-01] [4.12894866e-01 6.06989284e-01 7.73053768e-01] [5.87105134e-01 6.06989284e-01 2.26946232e-01] [5.87105134e-01 3.93010716e-01 7.73053768e-01] [2.26946232e-01 4.12894866e-01 3.93010716e-01] [7.73053768e-01 4.12894866e-01 6.06989284e-01] [2.26946232e-01 5.87105134e-01 6.06989284e-01] [7.73053768e-01 5.87105134e-01 3.93010716e-01] [3.93010716e-01 7.26946232e-01 9.12894866e-01] [6.06989284e-01 2.73053768e-01 9.12894866e-01] [6.06989284e-01 7.26946232e-01 8.71051344e-02] [3.93010716e-01 2.73053768e-01 8.71051344e-02] [4.12894866e-01 8.93010716e-01 7.26946232e-01] [4.12894866e-01 1.06989284e-01 2.73053768e-01] [5.87105134e-01 1.06989284e-01 7.26946232e-01] [5.87105134e-01 8.93010716e-01 2.73053768e-01] [2.26946232e-01 9.12894866e-01 8.93010716e-01] [7.73053768e-01 9.12894866e-01 1.06989284e-01] [2.26946232e-01 8.71051344e-02 1.06989284e-01] [7.73053768e-01 8.71051344e-02 8.93010716e-01] [8.93010716e-01 2.26946232e-01 9.12894866e-01] [1.06989284e-01 7.73053768e-01 9.12894866e-01] [1.06989284e-01 2.26946232e-01 8.71051344e-02] [8.93010716e-01 7.73053768e-01 8.71051344e-02] [9.12894866e-01 3.93010716e-01 7.26946232e-01] [9.12894866e-01 6.06989284e-01 2.73053768e-01] [8.71051344e-02 6.06989284e-01 7.26946232e-01] [8.71051344e-02 3.93010716e-01 2.73053768e-01] [7.26946232e-01 4.12894866e-01 8.93010716e-01] [2.73053768e-01 4.12894866e-01 1.06989284e-01] [7.26946232e-01 5.87105134e-01 1.06989284e-01] [2.73053768e-01 5.87105134e-01 8.93010716e-01] [8.93010716e-01 7.26946232e-01 4.12894866e-01] [1.06989284e-01 2.73053768e-01 4.12894866e-01] [1.06989284e-01 7.26946232e-01 5.87105134e-01] [8.93010716e-01 2.73053768e-01 5.87105134e-01] [9.12894866e-01 8.93010716e-01 2.26946232e-01] [9.12894866e-01 1.06989284e-01 7.73053768e-01] [8.71051344e-02 1.06989284e-01 2.26946232e-01] [8.71051344e-02 8.93010716e-01 7.73053768e-01] [7.26946232e-01 9.12894866e-01 3.93010716e-01] [2.73053768e-01 9.12894866e-01 6.06989284e-01] [7.26946232e-01 8.71051344e-02 6.06989284e-01] [2.73053768e-01 8.71051344e-02 3.93010716e-01] [6.94094419e-01 3.26887702e-01 5.38339336e-02] [3.05905581e-01 6.73112298e-01 5.38339336e-02] [3.05905581e-01 3.26887702e-01 9.46166066e-01] [6.94094419e-01 6.73112298e-01 9.46166066e-01] [5.38339336e-02 6.94094419e-01 3.26887702e-01] [5.38339336e-02 3.05905581e-01 6.73112298e-01] [9.46166066e-01 3.05905581e-01 3.26887702e-01] [9.46166066e-01 6.94094419e-01 6.73112298e-01] [3.26887702e-01 5.38339336e-02 6.94094419e-01] [6.73112298e-01 5.38339336e-02 3.05905581e-01] [3.26887702e-01 9.46166066e-01 3.05905581e-01] [6.73112298e-01 9.46166066e-01 6.94094419e-01] [6.94094419e-01 8.26887702e-01 5.53833934e-01] [3.05905581e-01 1.73112298e-01 5.53833934e-01] [3.05905581e-01 8.26887702e-01 4.46166066e-01] [6.94094419e-01 1.73112298e-01 4.46166066e-01] [5.38339336e-02 1.94094419e-01 8.26887702e-01] [5.38339336e-02 8.05905581e-01 1.73112298e-01] [9.46166066e-01 8.05905581e-01 8.26887702e-01] [9.46166066e-01 1.94094419e-01 1.73112298e-01] [3.26887702e-01 5.53833934e-01 1.94094419e-01] [6.73112298e-01 5.53833934e-01 8.05905581e-01] [3.26887702e-01 4.46166066e-01 8.05905581e-01] [6.73112298e-01 4.46166066e-01 1.94094419e-01] [1.94094419e-01 3.26887702e-01 5.53833934e-01] [8.05905581e-01 6.73112298e-01 5.53833934e-01] [8.05905581e-01 3.26887702e-01 4.46166066e-01] [1.94094419e-01 6.73112298e-01 4.46166066e-01] [5.53833934e-01 6.94094419e-01 8.26887702e-01] [5.53833934e-01 3.05905581e-01 1.73112298e-01] [4.46166066e-01 3.05905581e-01 8.26887702e-01] [4.46166066e-01 6.94094419e-01 1.73112298e-01] [8.26887702e-01 5.38339336e-02 1.94094419e-01] [1.73112298e-01 5.38339336e-02 8.05905581e-01] [8.26887702e-01 9.46166066e-01 8.05905581e-01] [1.73112298e-01 9.46166066e-01 1.94094419e-01] [1.94094419e-01 8.26887702e-01 5.38339336e-02] [8.05905581e-01 1.73112298e-01 5.38339336e-02] [8.05905581e-01 8.26887702e-01 9.46166066e-01] [1.94094419e-01 1.73112298e-01 9.46166066e-01] [5.53833934e-01 1.94094419e-01 3.26887702e-01] [5.53833934e-01 8.05905581e-01 6.73112298e-01] [4.46166066e-01 8.05905581e-01 3.26887702e-01] [4.46166066e-01 1.94094419e-01 6.73112298e-01] [8.26887702e-01 5.53833934e-01 6.94094419e-01] [1.73112298e-01 5.53833934e-01 3.05905581e-01] [8.26887702e-01 4.46166066e-01 3.05905581e-01] [1.73112298e-01 4.46166066e-01 6.94094419e-01] [3.05905581e-01 6.73112298e-01 9.46166066e-01] [6.94094419e-01 3.26887702e-01 9.46166066e-01] [6.94094419e-01 6.73112298e-01 5.38339336e-02] [3.05905581e-01 3.26887702e-01 5.38339336e-02] [9.46166066e-01 3.05905581e-01 6.73112298e-01] [9.46166066e-01 6.94094419e-01 3.26887702e-01] [5.38339336e-02 6.94094419e-01 6.73112298e-01] [5.38339336e-02 3.05905581e-01 3.26887702e-01] [6.73112298e-01 9.46166066e-01 3.05905581e-01] [3.26887702e-01 9.46166066e-01 6.94094419e-01] [6.73112298e-01 5.38339336e-02 6.94094419e-01] [3.26887702e-01 5.38339336e-02 3.05905581e-01] [3.05905581e-01 1.73112298e-01 4.46166066e-01] [6.94094419e-01 8.26887702e-01 4.46166066e-01] [6.94094419e-01 1.73112298e-01 5.53833934e-01] [3.05905581e-01 8.26887702e-01 5.53833934e-01] [9.46166066e-01 8.05905581e-01 1.73112298e-01] [9.46166066e-01 1.94094419e-01 8.26887702e-01] [5.38339336e-02 1.94094419e-01 1.73112298e-01] [5.38339336e-02 8.05905581e-01 8.26887702e-01] [6.73112298e-01 4.46166066e-01 8.05905581e-01] [3.26887702e-01 4.46166066e-01 1.94094419e-01] [6.73112298e-01 5.53833934e-01 1.94094419e-01] [3.26887702e-01 5.53833934e-01 8.05905581e-01] [8.05905581e-01 6.73112298e-01 4.46166066e-01] [1.94094419e-01 3.26887702e-01 4.46166066e-01] [1.94094419e-01 6.73112298e-01 5.53833934e-01] [8.05905581e-01 3.26887702e-01 5.53833934e-01] [4.46166066e-01 3.05905581e-01 1.73112298e-01] [4.46166066e-01 6.94094419e-01 8.26887702e-01] [5.53833934e-01 6.94094419e-01 1.73112298e-01] [5.53833934e-01 3.05905581e-01 8.26887702e-01] [1.73112298e-01 9.46166066e-01 8.05905581e-01] [8.26887702e-01 9.46166066e-01 1.94094419e-01] [1.73112298e-01 5.38339336e-02 1.94094419e-01] [8.26887702e-01 5.38339336e-02 8.05905581e-01] [8.05905581e-01 1.73112298e-01 9.46166066e-01] [1.94094419e-01 8.26887702e-01 9.46166066e-01] [1.94094419e-01 1.73112298e-01 5.38339336e-02] [8.05905581e-01 8.26887702e-01 5.38339336e-02] [4.46166066e-01 8.05905581e-01 6.73112298e-01] [4.46166066e-01 1.94094419e-01 3.26887702e-01] [5.53833934e-01 1.94094419e-01 6.73112298e-01] [5.53833934e-01 8.05905581e-01 3.26887702e-01] [1.73112298e-01 4.46166066e-01 3.05905581e-01] [8.26887702e-01 4.46166066e-01 6.94094419e-01] [1.73112298e-01 5.53833934e-01 6.94094419e-01] [8.26887702e-01 5.53833934e-01 3.05905581e-01]] cellpar = Cell([[14.934820468242469, -5.8082175758406764e-36, 0.0], [-2.4704197154780306e-36, 14.934820468242469, 0.0], [0.0, 0.0, 14.934820468242469]]) forces = [[-6.13619583e-32 -3.48929593e-09 1.18681039e-10] [ 6.13619583e-32 3.48929593e-09 1.18681039e-10] [-6.13619583e-32 -3.48929593e-09 -1.18681039e-10] [ 6.13619583e-32 3.48929593e-09 -1.18681039e-10] [ 1.18681039e-10 -4.61555796e-47 -3.48929593e-09] [ 1.18681039e-10 1.22723917e-31 3.48929593e-09] [-1.18681039e-10 -1.22723917e-31 -3.48929593e-09] [-1.18681039e-10 4.61555796e-47 3.48929593e-09] [-3.48929593e-09 1.18681039e-10 0.00000000e+00] [ 3.48929593e-09 1.18681039e-10 1.22723917e-31] [-3.48929593e-09 -1.18681039e-10 -1.22723917e-31] [ 3.48929593e-09 -1.18681039e-10 1.22723917e-31] [ 1.53404896e-32 -3.48929593e-09 1.18681039e-10] [ 1.22723917e-31 3.48929593e-09 1.18681039e-10] [-1.53404896e-31 -3.48929593e-09 -1.18681039e-10] [ 1.38064406e-31 3.48929593e-09 -1.18681039e-10] [ 1.18681039e-10 -4.61555796e-47 -3.48929593e-09] [ 1.18681039e-10 1.22723917e-31 3.48929593e-09] [-1.18681039e-10 -1.22723917e-31 -3.48929593e-09] [-1.18681039e-10 1.22723917e-31 3.48929593e-09] [-3.48929593e-09 1.18681039e-10 0.00000000e+00] [ 3.48929593e-09 1.18681039e-10 1.22723917e-31] [-3.48929593e-09 -1.18681039e-10 -1.22723917e-31] [ 3.48929593e-09 -1.18681039e-10 1.22723917e-31] [-1.22723917e-31 -3.48929593e-09 1.18681039e-10] [ 1.22723917e-31 3.48929593e-09 1.18681039e-10] [-1.22723917e-31 -3.48929593e-09 -1.18681039e-10] [ 1.22723917e-31 3.48929593e-09 -1.18681039e-10] [ 1.18681039e-10 -4.61555796e-47 -3.48929593e-09] [ 1.18681039e-10 1.22723917e-31 3.48929593e-09] [-1.18681039e-10 -1.22723917e-31 -3.48929593e-09] [-1.18681039e-10 4.61555796e-47 3.48929593e-09] [-3.48929593e-09 1.18681039e-10 -6.13619583e-32] [ 3.48929593e-09 1.18681039e-10 6.13619583e-32] [-3.48929593e-09 -1.18681039e-10 -6.13619583e-32] [ 3.48929593e-09 -1.18681039e-10 6.13619583e-32] [-6.13619583e-32 -3.48929593e-09 1.18681039e-10] [ 6.13619583e-32 3.48929593e-09 1.18681039e-10] [-9.20429375e-32 -3.48929593e-09 -1.18681039e-10] [ 1.22723917e-31 3.48929593e-09 -1.18681039e-10] [ 1.18681039e-10 -6.13619583e-32 -3.48929593e-09] [ 1.18681039e-10 6.13619583e-32 3.48929593e-09] [-1.18681039e-10 -6.13619583e-32 -3.48929593e-09] [-1.18681039e-10 6.13619583e-32 3.48929593e-09] [-3.48929593e-09 1.18681039e-10 0.00000000e+00] [ 3.48929593e-09 1.18681039e-10 1.22723917e-31] [-3.48929593e-09 -1.18681039e-10 -1.22723917e-31] [ 3.48929593e-09 -1.18681039e-10 1.22723917e-31] [ 4.01456740e-09 2.15844859e-09 -5.27624599e-10] [-4.01456740e-09 -2.15844859e-09 -5.27624599e-10] [-4.01456740e-09 2.15844859e-09 5.27624599e-10] [ 4.01456740e-09 -2.15844859e-09 5.27624599e-10] [-5.27624599e-10 4.01456740e-09 2.15844859e-09] [-5.27624599e-10 -4.01456740e-09 -2.15844859e-09] [ 5.27624599e-10 -4.01456740e-09 2.15844859e-09] [ 5.27624599e-10 4.01456740e-09 -2.15844859e-09] [ 2.15844859e-09 -5.27624599e-10 4.01456740e-09] [-2.15844859e-09 -5.27624599e-10 -4.01456740e-09] [ 2.15844859e-09 5.27624599e-10 -4.01456740e-09] [-2.15844859e-09 5.27624599e-10 4.01456740e-09] [ 4.01456740e-09 2.15844859e-09 -5.27624599e-10] [-4.01456740e-09 -2.15844859e-09 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-5.07410831e-09] [ 5.07410831e-09 -2.51724815e-09 -1.89413662e-09] [ 5.07410831e-09 2.51724815e-09 1.89413662e-09] [-5.07410831e-09 2.51724815e-09 -1.89413662e-09] [-5.07410831e-09 -2.51724815e-09 1.89413662e-09] [-1.89413662e-09 5.07410831e-09 -2.51724815e-09] [ 1.89413662e-09 5.07410831e-09 2.51724815e-09] [-1.89413662e-09 -5.07410831e-09 2.51724815e-09] [ 1.89413662e-09 -5.07410831e-09 -2.51724815e-09] [ 2.51724815e-09 1.89413662e-09 -5.07410831e-09] [-2.51724815e-09 -1.89413662e-09 -5.07410831e-09] [-2.51724815e-09 1.89413662e-09 5.07410831e-09] [ 2.51724815e-09 -1.89413662e-09 5.07410831e-09] [-5.07410831e-09 2.51724815e-09 1.89413662e-09] [-5.07410831e-09 -2.51724815e-09 -1.89413662e-09] [ 5.07410831e-09 -2.51724815e-09 1.89413662e-09] [ 5.07410831e-09 2.51724815e-09 -1.89413662e-09] [ 1.89413662e-09 -5.07410831e-09 2.51724815e-09] [-1.89413662e-09 -5.07410831e-09 -2.51724815e-09] [ 1.89413662e-09 5.07410831e-09 -2.51724815e-09] [-1.89413662e-09 5.07410831e-09 2.51724815e-09] [ 2.51724815e-09 1.89413662e-09 -5.07410831e-09] [-2.51724815e-09 -1.89413662e-09 -5.07410831e-09] [-2.51724815e-09 1.89413662e-09 5.07410831e-09] [ 2.51724815e-09 -1.89413662e-09 5.07410831e-09] [-5.07410831e-09 2.51724815e-09 1.89413662e-09] [-5.07410831e-09 -2.51724815e-09 -1.89413662e-09] [ 5.07410831e-09 -2.51724815e-09 1.89413662e-09] [ 5.07410831e-09 2.51724815e-09 -1.89413662e-09] [ 1.89413662e-09 -5.07410831e-09 2.51724815e-09] [-1.89413662e-09 -5.07410831e-09 -2.51724815e-09] [ 1.89413662e-09 5.07410831e-09 -2.51724815e-09] [-1.89413662e-09 5.07410831e-09 2.51724815e-09] [ 2.51724815e-09 1.89413662e-09 -5.07410831e-09] [-2.51724815e-09 -1.89413662e-09 -5.07410831e-09] [-2.51724815e-09 1.89413662e-09 5.07410831e-09] [ 2.51724815e-09 -1.89413662e-09 5.07410831e-09] [-5.07410831e-09 2.51724815e-09 1.89413662e-09] [-5.07410831e-09 -2.51724815e-09 -1.89413662e-09] [ 5.07410831e-09 -2.51724815e-09 1.89413662e-09] [ 5.07410831e-09 2.51724815e-09 -1.89413662e-09] [ 1.89413662e-09 -5.07410831e-09 2.51724815e-09] [-1.89413662e-09 -5.07410831e-09 -2.51724815e-09] [ 1.89413662e-09 5.07410831e-09 -2.51724815e-09] [-1.89413662e-09 5.07410831e-09 2.51724815e-09] [ 2.51724815e-09 1.89413662e-09 -5.07410831e-09] [-2.51724815e-09 -1.89413662e-09 -5.07410831e-09] [-2.51724815e-09 1.89413662e-09 5.07410831e-09] [ 2.51724815e-09 -1.89413662e-09 5.07410831e-09] [-5.07410831e-09 2.51724815e-09 1.89413662e-09] [-5.07410831e-09 -2.51724815e-09 -1.89413662e-09] [ 5.07410831e-09 -2.51724815e-09 1.89413662e-09] [ 5.07410831e-09 2.51724815e-09 -1.89413662e-09] [ 1.89413662e-09 -5.07410831e-09 2.51724815e-09] [-1.89413662e-09 -5.07410831e-09 -2.51724815e-09] [ 1.89413662e-09 5.07410831e-09 -2.51724815e-09] [-1.89413662e-09 5.07410831e-09 2.51724815e-09]] stress = [ 1.46341941e-11 1.46341941e-11 1.46341941e-11 0.00000000e+00 0.00000000e+00 -2.35781194e-33] energy per atom = -5.13799832072312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0