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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 16:44:54 -1675.249213 2.0680 BFGS: 1 16:44:55 -1685.489866 1.8288 BFGS: 2 16:44:56 -1699.226600 1.3992 BFGS: 3 16:44:56 -1709.223819 0.9678 BFGS: 4 16:44:56 -1715.479256 0.5361 BFGS: 5 16:44:57 -1718.036415 0.3529 BFGS: 6 16:44:57 -1718.141619 0.3248 BFGS: 7 16:44:58 -1718.222172 0.0074 BFGS: 8 16:44:58 -1718.222253 0.0055 BFGS: 9 16:45:00 -1718.222311 0.0062 BFGS: 10 16:45:00 -1718.223451 0.0185 BFGS: 11 16:45:01 -1718.205965 0.2511 BFGS: 12 16:45:01 -1718.229479 0.0616 BFGS: 13 16:45:02 -1718.243294 0.0986 BFGS: 14 16:45:02 -1718.327538 0.1726 BFGS: 15 16:45:03 -1717.720654 0.5593 BFGS: 16 16:45:03 -1718.350958 0.1725 BFGS: 17 16:45:03 -1718.368511 0.1722 BFGS: 18 16:45:04 -1718.387880 0.2350 BFGS: 19 16:45:04 -1718.465495 0.1275 BFGS: 20 16:45:05 -1718.489174 0.0991 BFGS: 21 16:45:05 -1718.521824 0.0218 BFGS: 22 16:45:05 -1718.522391 0.0142 BFGS: 23 16:45:06 -1718.522890 0.0056 BFGS: 24 16:45:06 -1718.523053 0.0040 BFGS: 25 16:45:07 -1718.523118 0.0017 BFGS: 26 16:45:07 -1718.523125 0.0008 BFGS: 27 16:45:08 -1718.523126 0.0003 BFGS: 28 16:45:08 -1718.523127 0.0001 BFGS: 29 16:45:08 -1718.523127 0.0000 BFGS: 30 16:45:09 -1718.523127 0.0000 BFGS: 31 16:45:10 -1718.523127 0.0000 BFGS: 32 16:45:11 -1718.523127 0.0000 BFGS: 33 16:45:11 -1718.523127 0.0000 BFGS: 34 16:45:12 -1718.523127 0.0000 BFGS: 35 16:45:12 -1718.523127 0.0000 BFGS: 36 16:45:12 -1718.523127 0.0000 Minimization converged after 36 steps. Maximum force component: 7.009789643164756e-09 eV/Angstrom Maximum stress component: 3.818424628740213e-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 = [[3.76937080e-35 5.01789403e-02 7.48766289e-01] [1.44111284e-35 9.49821060e-01 7.48766289e-01] [0.00000000e+00 5.01789403e-02 2.51233711e-01] [0.00000000e+00 9.49821060e-01 2.51233711e-01] [7.48766289e-01 1.00000000e+00 5.01789403e-02] [7.48766289e-01 1.00000000e+00 9.49821060e-01] [2.51233711e-01 1.00000000e+00 5.01789403e-02] [2.51233711e-01 1.00000000e+00 9.49821060e-01] [5.01789403e-02 7.48766289e-01 3.46447502e-35] [9.49821060e-01 7.48766289e-01 1.69610327e-35] [5.01789403e-02 2.51233711e-01 0.00000000e+00] [9.49821060e-01 2.51233711e-01 0.00000000e+00] [3.76615534e-35 5.50178940e-01 2.48766289e-01] [1.10014275e-35 4.49821060e-01 2.48766289e-01] [0.00000000e+00 5.50178940e-01 7.51233711e-01] [4.47056378e-36 4.49821060e-01 7.51233711e-01] [7.48766289e-01 5.00000000e-01 5.50178940e-01] [7.48766289e-01 5.00000000e-01 4.49821060e-01] [2.51233711e-01 5.00000000e-01 5.50178940e-01] [2.51233711e-01 5.00000000e-01 4.49821060e-01] [5.01789403e-02 2.48766289e-01 5.00000000e-01] [9.49821060e-01 2.48766289e-01 5.00000000e-01] [5.01789403e-02 7.51233711e-01 5.00000000e-01] [9.49821060e-01 7.51233711e-01 5.00000000e-01] [5.00000000e-01 5.01789403e-02 2.48766289e-01] [5.00000000e-01 9.49821060e-01 2.48766289e-01] [5.00000000e-01 5.01789403e-02 7.51233711e-01] [5.00000000e-01 9.49821060e-01 7.51233711e-01] [2.48766289e-01 1.00000000e+00 5.50178940e-01] [2.48766289e-01 1.00000000e+00 4.49821060e-01] [7.51233711e-01 1.00000000e+00 5.50178940e-01] [7.51233711e-01 1.00000000e+00 4.49821060e-01] [5.50178940e-01 7.48766289e-01 5.00000000e-01] [4.49821060e-01 7.48766289e-01 5.00000000e-01] [5.50178940e-01 2.51233711e-01 5.00000000e-01] [4.49821060e-01 2.51233711e-01 5.00000000e-01] [5.00000000e-01 5.50178940e-01 7.48766289e-01] [5.00000000e-01 4.49821060e-01 7.48766289e-01] [5.00000000e-01 5.50178940e-01 2.51233711e-01] [5.00000000e-01 4.49821060e-01 2.51233711e-01] [2.48766289e-01 5.00000000e-01 5.01789403e-02] [2.48766289e-01 5.00000000e-01 9.49821060e-01] [7.51233711e-01 5.00000000e-01 5.01789403e-02] [7.51233711e-01 5.00000000e-01 9.49821060e-01] [5.50178940e-01 2.48766289e-01 3.45076164e-35] [4.49821060e-01 2.48766289e-01 1.69226619e-35] [5.50178940e-01 7.51233711e-01 0.00000000e+00] [4.49821060e-01 7.51233711e-01 0.00000000e+00] [6.01588775e-01 7.86625927e-01 5.79895245e-01] [3.98411225e-01 2.13374073e-01 5.79895245e-01] [3.98411225e-01 7.86625927e-01 4.20104755e-01] [6.01588775e-01 2.13374073e-01 4.20104755e-01] [5.79895245e-01 6.01588775e-01 7.86625927e-01] [5.79895245e-01 3.98411225e-01 2.13374073e-01] [4.20104755e-01 3.98411225e-01 7.86625927e-01] [4.20104755e-01 6.01588775e-01 2.13374073e-01] [7.86625927e-01 5.79895245e-01 6.01588775e-01] [2.13374073e-01 5.79895245e-01 3.98411225e-01] [7.86625927e-01 4.20104755e-01 3.98411225e-01] [2.13374073e-01 4.20104755e-01 6.01588775e-01] [6.01588775e-01 2.86625927e-01 7.98952453e-02] [3.98411225e-01 7.13374073e-01 7.98952453e-02] [3.98411225e-01 2.86625927e-01 9.20104755e-01] [6.01588775e-01 7.13374073e-01 9.20104755e-01] [5.79895245e-01 1.01588775e-01 2.86625927e-01] [5.79895245e-01 8.98411225e-01 7.13374073e-01] [4.20104755e-01 8.98411225e-01 2.86625927e-01] [4.20104755e-01 1.01588775e-01 7.13374073e-01] [7.86625927e-01 7.98952453e-02 1.01588775e-01] [2.13374073e-01 7.98952453e-02 8.98411225e-01] [7.86625927e-01 9.20104755e-01 8.98411225e-01] [2.13374073e-01 9.20104755e-01 1.01588775e-01] [1.01588775e-01 7.86625927e-01 7.98952453e-02] [8.98411225e-01 2.13374073e-01 7.98952453e-02] [8.98411225e-01 7.86625927e-01 9.20104755e-01] [1.01588775e-01 2.13374073e-01 9.20104755e-01] [7.98952453e-02 6.01588775e-01 2.86625927e-01] [7.98952453e-02 3.98411225e-01 7.13374073e-01] [9.20104755e-01 3.98411225e-01 2.86625927e-01] [9.20104755e-01 6.01588775e-01 7.13374073e-01] [2.86625927e-01 5.79895245e-01 1.01588775e-01] [7.13374073e-01 5.79895245e-01 8.98411225e-01] [2.86625927e-01 4.20104755e-01 8.98411225e-01] [7.13374073e-01 4.20104755e-01 1.01588775e-01] [1.01588775e-01 2.86625927e-01 5.79895245e-01] [8.98411225e-01 7.13374073e-01 5.79895245e-01] [8.98411225e-01 2.86625927e-01 4.20104755e-01] [1.01588775e-01 7.13374073e-01 4.20104755e-01] [7.98952453e-02 1.01588775e-01 7.86625927e-01] [7.98952453e-02 8.98411225e-01 2.13374073e-01] [9.20104755e-01 8.98411225e-01 7.86625927e-01] [9.20104755e-01 1.01588775e-01 2.13374073e-01] [2.86625927e-01 7.98952453e-02 6.01588775e-01] [7.13374073e-01 7.98952453e-02 3.98411225e-01] [2.86625927e-01 9.20104755e-01 3.98411225e-01] [7.13374073e-01 9.20104755e-01 6.01588775e-01] [3.98411225e-01 2.13374073e-01 4.20104755e-01] [6.01588775e-01 7.86625927e-01 4.20104755e-01] [6.01588775e-01 2.13374073e-01 5.79895245e-01] [3.98411225e-01 7.86625927e-01 5.79895245e-01] [4.20104755e-01 3.98411225e-01 2.13374073e-01] [4.20104755e-01 6.01588775e-01 7.86625927e-01] [5.79895245e-01 6.01588775e-01 2.13374073e-01] [5.79895245e-01 3.98411225e-01 7.86625927e-01] [2.13374073e-01 4.20104755e-01 3.98411225e-01] [7.86625927e-01 4.20104755e-01 6.01588775e-01] [2.13374073e-01 5.79895245e-01 6.01588775e-01] [7.86625927e-01 5.79895245e-01 3.98411225e-01] [3.98411225e-01 7.13374073e-01 9.20104755e-01] [6.01588775e-01 2.86625927e-01 9.20104755e-01] [6.01588775e-01 7.13374073e-01 7.98952453e-02] [3.98411225e-01 2.86625927e-01 7.98952453e-02] [4.20104755e-01 8.98411225e-01 7.13374073e-01] [4.20104755e-01 1.01588775e-01 2.86625927e-01] [5.79895245e-01 1.01588775e-01 7.13374073e-01] [5.79895245e-01 8.98411225e-01 2.86625927e-01] [2.13374073e-01 9.20104755e-01 8.98411225e-01] [7.86625927e-01 9.20104755e-01 1.01588775e-01] [2.13374073e-01 7.98952453e-02 1.01588775e-01] [7.86625927e-01 7.98952453e-02 8.98411225e-01] [8.98411225e-01 2.13374073e-01 9.20104755e-01] [1.01588775e-01 7.86625927e-01 9.20104755e-01] [1.01588775e-01 2.13374073e-01 7.98952453e-02] [8.98411225e-01 7.86625927e-01 7.98952453e-02] [9.20104755e-01 3.98411225e-01 7.13374073e-01] [9.20104755e-01 6.01588775e-01 2.86625927e-01] [7.98952453e-02 6.01588775e-01 7.13374073e-01] [7.98952453e-02 3.98411225e-01 2.86625927e-01] [7.13374073e-01 4.20104755e-01 8.98411225e-01] [2.86625927e-01 4.20104755e-01 1.01588775e-01] [7.13374073e-01 5.79895245e-01 1.01588775e-01] [2.86625927e-01 5.79895245e-01 8.98411225e-01] [8.98411225e-01 7.13374073e-01 4.20104755e-01] [1.01588775e-01 2.86625927e-01 4.20104755e-01] [1.01588775e-01 7.13374073e-01 5.79895245e-01] [8.98411225e-01 2.86625927e-01 5.79895245e-01] [9.20104755e-01 8.98411225e-01 2.13374073e-01] [9.20104755e-01 1.01588775e-01 7.86625927e-01] [7.98952453e-02 1.01588775e-01 2.13374073e-01] [7.98952453e-02 8.98411225e-01 7.86625927e-01] [7.13374073e-01 9.20104755e-01 3.98411225e-01] [2.86625927e-01 9.20104755e-01 6.01588775e-01] [7.13374073e-01 7.98952453e-02 6.01588775e-01] [2.86625927e-01 7.98952453e-02 3.98411225e-01] [6.85254208e-01 3.37740615e-01 5.14627760e-02] [3.14745792e-01 6.62259385e-01 5.14627760e-02] [3.14745792e-01 3.37740615e-01 9.48537224e-01] [6.85254208e-01 6.62259385e-01 9.48537224e-01] [5.14627760e-02 6.85254208e-01 3.37740615e-01] [5.14627760e-02 3.14745792e-01 6.62259385e-01] [9.48537224e-01 3.14745792e-01 3.37740615e-01] [9.48537224e-01 6.85254208e-01 6.62259385e-01] [3.37740615e-01 5.14627760e-02 6.85254208e-01] [6.62259385e-01 5.14627760e-02 3.14745792e-01] [3.37740615e-01 9.48537224e-01 3.14745792e-01] [6.62259385e-01 9.48537224e-01 6.85254208e-01] [6.85254208e-01 8.37740615e-01 5.51462776e-01] [3.14745792e-01 1.62259385e-01 5.51462776e-01] [3.14745792e-01 8.37740615e-01 4.48537224e-01] [6.85254208e-01 1.62259385e-01 4.48537224e-01] [5.14627760e-02 1.85254208e-01 8.37740615e-01] [5.14627760e-02 8.14745792e-01 1.62259385e-01] [9.48537224e-01 8.14745792e-01 8.37740615e-01] [9.48537224e-01 1.85254208e-01 1.62259385e-01] [3.37740615e-01 5.51462776e-01 1.85254208e-01] [6.62259385e-01 5.51462776e-01 8.14745792e-01] [3.37740615e-01 4.48537224e-01 8.14745792e-01] [6.62259385e-01 4.48537224e-01 1.85254208e-01] [1.85254208e-01 3.37740615e-01 5.51462776e-01] [8.14745792e-01 6.62259385e-01 5.51462776e-01] [8.14745792e-01 3.37740615e-01 4.48537224e-01] [1.85254208e-01 6.62259385e-01 4.48537224e-01] [5.51462776e-01 6.85254208e-01 8.37740615e-01] [5.51462776e-01 3.14745792e-01 1.62259385e-01] [4.48537224e-01 3.14745792e-01 8.37740615e-01] [4.48537224e-01 6.85254208e-01 1.62259385e-01] [8.37740615e-01 5.14627760e-02 1.85254208e-01] [1.62259385e-01 5.14627760e-02 8.14745792e-01] [8.37740615e-01 9.48537224e-01 8.14745792e-01] [1.62259385e-01 9.48537224e-01 1.85254208e-01] [1.85254208e-01 8.37740615e-01 5.14627760e-02] [8.14745792e-01 1.62259385e-01 5.14627760e-02] [8.14745792e-01 8.37740615e-01 9.48537224e-01] [1.85254208e-01 1.62259385e-01 9.48537224e-01] [5.51462776e-01 1.85254208e-01 3.37740615e-01] [5.51462776e-01 8.14745792e-01 6.62259385e-01] [4.48537224e-01 8.14745792e-01 3.37740615e-01] [4.48537224e-01 1.85254208e-01 6.62259385e-01] [8.37740615e-01 5.51462776e-01 6.85254208e-01] [1.62259385e-01 5.51462776e-01 3.14745792e-01] [8.37740615e-01 4.48537224e-01 3.14745792e-01] [1.62259385e-01 4.48537224e-01 6.85254208e-01] [3.14745792e-01 6.62259385e-01 9.48537224e-01] [6.85254208e-01 3.37740615e-01 9.48537224e-01] [6.85254208e-01 6.62259385e-01 5.14627760e-02] [3.14745792e-01 3.37740615e-01 5.14627760e-02] [9.48537224e-01 3.14745792e-01 6.62259385e-01] [9.48537224e-01 6.85254208e-01 3.37740615e-01] [5.14627760e-02 6.85254208e-01 6.62259385e-01] [5.14627760e-02 3.14745792e-01 3.37740615e-01] [6.62259385e-01 9.48537224e-01 3.14745792e-01] [3.37740615e-01 9.48537224e-01 6.85254208e-01] [6.62259385e-01 5.14627760e-02 6.85254208e-01] [3.37740615e-01 5.14627760e-02 3.14745792e-01] [3.14745792e-01 1.62259385e-01 4.48537224e-01] [6.85254208e-01 8.37740615e-01 4.48537224e-01] [6.85254208e-01 1.62259385e-01 5.51462776e-01] [3.14745792e-01 8.37740615e-01 5.51462776e-01] [9.48537224e-01 8.14745792e-01 1.62259385e-01] [9.48537224e-01 1.85254208e-01 8.37740615e-01] [5.14627760e-02 1.85254208e-01 1.62259385e-01] [5.14627760e-02 8.14745792e-01 8.37740615e-01] [6.62259385e-01 4.48537224e-01 8.14745792e-01] [3.37740615e-01 4.48537224e-01 1.85254208e-01] [6.62259385e-01 5.51462776e-01 1.85254208e-01] [3.37740615e-01 5.51462776e-01 8.14745792e-01] [8.14745792e-01 6.62259385e-01 4.48537224e-01] [1.85254208e-01 3.37740615e-01 4.48537224e-01] [1.85254208e-01 6.62259385e-01 5.51462776e-01] [8.14745792e-01 3.37740615e-01 5.51462776e-01] [4.48537224e-01 3.14745792e-01 1.62259385e-01] [4.48537224e-01 6.85254208e-01 8.37740615e-01] [5.51462776e-01 6.85254208e-01 1.62259385e-01] 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-8.17090645e-10] [ 8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 3.68052473e-10 -3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 3.86874279e-10] [-3.86874279e-10 8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 3.68052473e-10] [ 3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.68052473e-10 3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 -3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 3.86874279e-10 8.17090645e-10] [ 3.68052473e-10 -3.86874279e-10 8.17090645e-10] [-8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 -3.68052473e-10 3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 -3.86874279e-10] [ 3.86874279e-10 -8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 -3.68052473e-10] [-3.86874279e-10 8.17090645e-10 3.68052473e-10] [ 3.68052473e-10 3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 -3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 3.86874279e-10 8.17090645e-10] [ 3.68052473e-10 -3.86874279e-10 8.17090645e-10] [-8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 -3.68052473e-10 3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 -3.86874279e-10] [ 3.86874279e-10 -8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 -3.68052473e-10] [-3.86874279e-10 8.17090645e-10 3.68052473e-10] [ 3.68052473e-10 3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 -3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 3.86874279e-10 8.17090645e-10] [ 3.68052473e-10 -3.86874279e-10 8.17090645e-10] [-8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 -3.68052473e-10 3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 -3.86874279e-10] [ 3.86874279e-10 -8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 -3.68052473e-10] [-3.86874279e-10 8.17090645e-10 3.68052473e-10] [ 3.68052473e-10 3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 -3.86874279e-10 -8.17090645e-10] [-3.68052473e-10 3.86874279e-10 8.17090645e-10] [ 3.68052473e-10 -3.86874279e-10 8.17090645e-10] [-8.17090645e-10 3.68052473e-10 3.86874279e-10] [-8.17090645e-10 -3.68052473e-10 -3.86874279e-10] [ 8.17090645e-10 -3.68052473e-10 3.86874279e-10] [ 8.17090645e-10 3.68052473e-10 -3.86874279e-10] [ 3.86874279e-10 -8.17090645e-10 3.68052473e-10] [-3.86874279e-10 -8.17090645e-10 -3.68052473e-10] [ 3.86874279e-10 8.17090645e-10 -3.68052473e-10] [-3.86874279e-10 8.17090645e-10 3.68052473e-10]] stress = [-3.81842463e-11 -3.81842463e-11 -3.81842463e-11 0.00000000e+00 0.00000000e+00 2.46787986e-64] energy per atom = -7.1605130282445995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0