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: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_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 09:44:55 -624.274882 6.067145 BFGS: 1 09:44:55 -637.648550 3.302575 BFGS: 2 09:44:55 -648.473359 2.412343 BFGS: 3 09:44:55 -657.394180 2.161701 BFGS: 4 09:44:55 -663.928037 1.760617 BFGS: 5 09:44:56 -668.360909 1.148588 BFGS: 6 09:44:56 -670.836488 0.772862 BFGS: 7 09:44:56 -671.661985 0.422898 BFGS: 8 09:44:56 -671.758204 0.286727 BFGS: 9 09:44:56 -671.864288 0.254797 BFGS: 10 09:44:57 -671.948652 0.192974 BFGS: 11 09:44:58 -671.982901 0.171670 BFGS: 12 09:44:58 -672.021024 0.163578 BFGS: 13 09:44:59 -672.049744 0.161405 BFGS: 14 09:44:59 -672.070467 0.124873 BFGS: 15 09:45:00 -672.082872 0.083713 BFGS: 16 09:45:00 -672.090911 0.080476 BFGS: 17 09:45:01 -672.097124 0.080814 BFGS: 18 09:45:01 -672.102208 0.061059 BFGS: 19 09:45:02 -672.105017 0.062479 BFGS: 20 09:45:02 -672.106078 0.062557 BFGS: 21 09:45:02 -672.106665 0.060655 BFGS: 22 09:45:03 -672.107363 0.057251 BFGS: 23 09:45:04 -672.108172 0.053858 BFGS: 24 09:45:06 -672.108760 0.052540 BFGS: 25 09:45:06 -672.109054 0.053356 BFGS: 26 09:45:07 -672.109289 0.054490 BFGS: 27 09:45:08 -672.109752 0.055938 BFGS: 28 09:45:09 -672.110701 0.056901 BFGS: 29 09:45:09 -672.112232 0.055445 BFGS: 30 09:45:10 -672.113627 0.050530 BFGS: 31 09:45:11 -672.114290 0.045936 BFGS: 32 09:45:11 -672.114535 0.043725 BFGS: 33 09:45:12 -672.114746 0.042316 BFGS: 34 09:45:13 -672.115329 0.039371 BFGS: 35 09:45:14 -672.116537 0.035059 BFGS: 36 09:45:15 -672.118178 0.042812 BFGS: 37 09:45:16 -672.119750 0.043481 BFGS: 38 09:45:16 -672.121254 0.040135 BFGS: 39 09:45:17 -672.122627 0.034420 BFGS: 40 09:45:17 -672.123830 0.027659 BFGS: 41 09:45:18 -672.124864 0.026899 BFGS: 42 09:45:19 -672.125777 0.026638 BFGS: 43 09:45:19 -672.126638 0.027335 BFGS: 44 09:45:21 -672.127519 0.030675 BFGS: 45 09:45:22 -672.128475 0.032842 BFGS: 46 09:45:23 -672.129530 0.033554 BFGS: 47 09:45:23 -672.130689 0.032590 BFGS: 48 09:45:23 -672.131934 0.029667 BFGS: 49 09:45:24 -672.133219 0.025699 BFGS: 50 09:45:25 -672.134436 0.023135 BFGS: 51 09:45:25 -672.135147 0.018247 BFGS: 52 09:45:26 -672.135369 0.014987 BFGS: 53 09:45:27 -672.135679 0.012311 BFGS: 54 09:45:28 -672.135851 0.012717 BFGS: 55 09:45:28 -672.136184 0.011581 BFGS: 56 09:45:29 -672.136540 0.010366 BFGS: 57 09:45:29 -672.136799 0.009824 BFGS: 58 09:45:30 -672.136875 0.009262 BFGS: 59 09:45:30 -672.136891 0.008933 BFGS: 60 09:45:31 -672.136900 0.008642 BFGS: 61 09:45:32 -672.136910 0.008271 BFGS: 62 09:45:32 -672.136918 0.008003 BFGS: 63 09:45:33 -672.136927 0.007831 BFGS: 64 09:45:33 -672.136943 0.007760 BFGS: 65 09:45:34 -672.136967 0.007883 BFGS: 66 09:45:35 -672.136991 0.008238 BFGS: 67 09:45:35 -672.137004 0.008576 BFGS: 68 09:45:35 -672.137010 0.008709 BFGS: 69 09:45:36 -672.137015 0.008752 BFGS: 70 09:45:36 -672.137029 0.008736 BFGS: 71 09:45:37 -672.137062 0.008538 BFGS: 72 09:45:37 -672.137140 0.007840 BFGS: 73 09:45:37 -672.137296 0.006683 BFGS: 74 09:45:38 -672.137504 0.006578 BFGS: 75 09:45:38 -672.137673 0.003740 BFGS: 76 09:45:39 -672.137720 0.000953 BFGS: 77 09:45:40 -672.137725 0.000116 BFGS: 78 09:45:40 -672.137725 0.000011 BFGS: 79 09:45:41 -672.137725 0.000002 BFGS: 80 09:45:41 -672.137725 0.000001 BFGS: 81 09:45:42 -672.137725 0.000000 BFGS: 82 09:45:42 -672.137725 0.000000 BFGS: 83 09:45:43 -672.137725 0.000000 Minimization converged after 83 steps. Maximum force component: 6.538701846463269e-09 eV/Angstrom Maximum stress component: 6.52650436424538e-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'] basis = [[7.52242199e-36 5.86021392e-01 8.65544276e-02] [0.00000000e+00 4.13978608e-01 8.65544276e-02] [0.00000000e+00 5.86021392e-01 9.13445572e-01] [1.10261341e-35 4.13978608e-01 9.13445572e-01] [5.00000000e-01 8.60213924e-02 5.86554428e-01] [5.00000000e-01 9.13978608e-01 5.86554428e-01] [5.00000000e-01 8.60213924e-02 4.13445572e-01] [5.00000000e-01 9.13978608e-01 4.13445572e-01] [7.78955714e-01 9.14959270e-01 1.94349764e-16] [2.21044286e-01 8.50407300e-02 1.94349764e-16] [2.21044286e-01 9.14959270e-01 1.94349764e-16] [7.78955714e-01 8.50407300e-02 1.94349764e-16] [2.78955714e-01 4.14959270e-01 5.00000000e-01] [7.21044286e-01 5.85040730e-01 5.00000000e-01] [7.21044286e-01 4.14959270e-01 5.00000000e-01] [2.78955714e-01 5.85040730e-01 5.00000000e-01] [9.53441664e-01 0.00000000e+00 4.14133334e-01] [4.65583357e-02 0.00000000e+00 4.14133334e-01] [4.65583357e-02 0.00000000e+00 5.85866666e-01] [9.53441664e-01 0.00000000e+00 5.85866666e-01] [4.53441664e-01 5.00000000e-01 9.14133334e-01] [5.46558336e-01 5.00000000e-01 9.14133334e-01] [5.46558336e-01 5.00000000e-01 8.58666659e-02] [4.53441664e-01 5.00000000e-01 8.58666659e-02] [3.35016573e-01 4.15431339e-01 7.74216592e-01] [6.64983427e-01 5.84568661e-01 7.74216592e-01] [6.64983427e-01 4.15431339e-01 2.25783408e-01] [3.35016573e-01 5.84568661e-01 2.25783408e-01] [8.35016573e-01 9.15431339e-01 2.74216592e-01] [1.64983427e-01 8.45686606e-02 2.74216592e-01] [1.64983427e-01 9.15431339e-01 7.25783408e-01] [8.35016573e-01 8.45686606e-02 7.25783408e-01] [6.64983427e-01 5.84568661e-01 2.25783408e-01] [3.35016573e-01 4.15431339e-01 2.25783408e-01] [3.35016573e-01 5.84568661e-01 7.74216592e-01] [6.64983427e-01 4.15431339e-01 7.74216592e-01] [1.64983427e-01 8.45686606e-02 7.25783408e-01] [8.35016573e-01 9.15431339e-01 7.25783408e-01] [8.35016573e-01 8.45686606e-02 2.74216592e-01] [1.64983427e-01 9.15431339e-01 2.74216592e-01] [4.08609242e-01 3.63544244e-01 8.58713403e-01] [5.91390758e-01 6.36455756e-01 8.58713403e-01] [5.91390758e-01 3.63544244e-01 1.41286597e-01] [4.08609242e-01 6.36455756e-01 1.41286597e-01] [9.08609242e-01 8.63544244e-01 3.58713403e-01] [9.13907582e-02 1.36455756e-01 3.58713403e-01] [9.13907582e-02 8.63544244e-01 6.41286597e-01] [9.08609242e-01 1.36455756e-01 6.41286597e-01] [5.91390758e-01 6.36455756e-01 1.41286597e-01] [4.08609242e-01 3.63544244e-01 1.41286597e-01] [4.08609242e-01 6.36455756e-01 8.58713403e-01] [5.91390758e-01 3.63544244e-01 8.58713403e-01] [9.13907582e-02 1.36455756e-01 6.41286597e-01] [9.08609242e-01 8.63544244e-01 6.41286597e-01] [9.08609242e-01 1.36455756e-01 3.58713403e-01] [9.13907582e-02 8.63544244e-01 3.58713403e-01] [3.07191721e-01 3.30402905e-01 6.36616093e-01] [6.92808279e-01 6.69597095e-01 6.36616093e-01] [6.92808279e-01 3.30402905e-01 3.63383907e-01] [3.07191721e-01 6.69597095e-01 3.63383907e-01] [8.07191721e-01 8.30402905e-01 1.36616093e-01] [1.92808279e-01 1.69597095e-01 1.36616093e-01] [1.92808279e-01 8.30402905e-01 8.63383907e-01] [8.07191721e-01 1.69597095e-01 8.63383907e-01] [6.92808279e-01 6.69597095e-01 3.63383907e-01] [3.07191721e-01 3.30402905e-01 3.63383907e-01] [3.07191721e-01 6.69597095e-01 6.36616093e-01] [6.92808279e-01 3.30402905e-01 6.36616093e-01] [1.92808279e-01 1.69597095e-01 8.63383907e-01] [8.07191721e-01 8.30402905e-01 8.63383907e-01] [8.07191721e-01 1.69597095e-01 1.36616093e-01] [1.92808279e-01 8.30402905e-01 1.36616093e-01] [4.54560766e-01 2.26059632e-01 8.06744867e-01] [5.45439234e-01 7.73940368e-01 8.06744867e-01] [5.45439234e-01 2.26059632e-01 1.93255133e-01] [4.54560766e-01 7.73940368e-01 1.93255133e-01] [9.54560766e-01 7.26059632e-01 3.06744867e-01] [4.54392338e-02 2.73940368e-01 3.06744867e-01] [4.54392338e-02 7.26059632e-01 6.93255133e-01] [9.54560766e-01 2.73940368e-01 6.93255133e-01] [5.45439234e-01 7.73940368e-01 1.93255133e-01] [4.54560766e-01 2.26059632e-01 1.93255133e-01] [4.54560766e-01 7.73940368e-01 8.06744867e-01] [5.45439234e-01 2.26059632e-01 8.06744867e-01] [4.54392338e-02 2.73940368e-01 6.93255133e-01] [9.54560766e-01 7.26059632e-01 6.93255133e-01] [9.54560766e-01 2.73940368e-01 3.06744867e-01] [4.54392338e-02 7.26059632e-01 3.06744867e-01] [3.52875755e-01 1.93670437e-01 5.84510747e-01] [6.47124245e-01 8.06329563e-01 5.84510747e-01] [6.47124245e-01 1.93670437e-01 4.15489253e-01] [3.52875755e-01 8.06329563e-01 4.15489253e-01] [8.52875755e-01 6.93670437e-01 8.45107467e-02] [1.47124245e-01 3.06329563e-01 8.45107467e-02] [1.47124245e-01 6.93670437e-01 9.15489253e-01] [8.52875755e-01 3.06329563e-01 9.15489253e-01] [6.47124245e-01 8.06329563e-01 4.15489253e-01] [3.52875755e-01 1.93670437e-01 4.15489253e-01] [3.52875755e-01 8.06329563e-01 5.84510747e-01] [6.47124245e-01 1.93670437e-01 5.84510747e-01] [1.47124245e-01 3.06329563e-01 9.15489253e-01] [8.52875755e-01 6.93670437e-01 9.15489253e-01] [8.52875755e-01 3.06329563e-01 8.45107467e-02] [1.47124245e-01 6.93670437e-01 8.45107467e-02] [4.26691040e-01 1.41439305e-01 6.69948066e-01] [5.73308960e-01 8.58560695e-01 6.69948066e-01] [5.73308960e-01 1.41439305e-01 3.30051934e-01] [4.26691040e-01 8.58560695e-01 3.30051934e-01] [9.26691040e-01 6.41439305e-01 1.69948066e-01] [7.33089595e-02 3.58560695e-01 1.69948066e-01] [7.33089595e-02 6.41439305e-01 8.30051934e-01] [9.26691040e-01 3.58560695e-01 8.30051934e-01] [5.73308960e-01 8.58560695e-01 3.30051934e-01] [4.26691040e-01 1.41439305e-01 3.30051934e-01] [4.26691040e-01 8.58560695e-01 6.69948066e-01] [5.73308960e-01 1.41439305e-01 6.69948066e-01] [7.33089595e-02 3.58560695e-01 8.30051934e-01] [9.26691040e-01 6.41439305e-01 8.30051934e-01] [9.26691040e-01 3.58560695e-01 1.69948066e-01] [7.33089595e-02 6.41439305e-01 1.69948066e-01]] cellpar = Cell([[17.02751107732471, 0.0, 0.0], [0.0, 9.14581177681964, -2.0164855514927333e-33], [0.0, 2.234224041263238e-31, 9.162241419419956]]) forces = [[ 0.00000000e+00 -3.51454373e-09 -1.24420409e-09] [ 0.00000000e+00 3.51454373e-09 -1.24420409e-09] [ 0.00000000e+00 -3.51454373e-09 1.24420409e-09] [ 0.00000000e+00 3.51454373e-09 1.24420409e-09] [ 0.00000000e+00 -3.51454373e-09 -1.24420409e-09] [ 0.00000000e+00 3.51454373e-09 -1.24420409e-09] [ 0.00000000e+00 -3.51454373e-09 1.24420409e-09] [ 0.00000000e+00 3.51454373e-09 1.24420409e-09] [ 3.11925003e-10 -6.53870185e-09 1.44166512e-42] [-3.11925003e-10 6.53870185e-09 -1.44166512e-42] [-3.11925003e-10 -6.53870185e-09 1.44166512e-42] [ 3.11925003e-10 6.53870185e-09 -1.44166512e-42] [ 3.11925003e-10 -6.53870185e-09 1.44166512e-42] [-3.11925003e-10 6.53870185e-09 -1.44166512e-42] [-3.11925003e-10 -6.53870185e-09 1.44166512e-42] [ 3.11925003e-10 6.53870185e-09 -1.44166512e-42] [-2.23872325e-09 -2.25461667e-31 -1.54414175e-09] [ 2.23872325e-09 -3.38192501e-31 -1.54414175e-09] [ 2.23872325e-09 -4.50923335e-31 1.54414175e-09] [-2.23872325e-09 -1.12730834e-31 1.54414175e-09] [-2.23872325e-09 -3.76540900e-41 -1.54414175e-09] [ 2.23872325e-09 -3.76540900e-41 -1.54414175e-09] [ 2.23872325e-09 3.76540900e-41 1.54414175e-09] [-2.23872325e-09 3.76540900e-41 1.54414175e-09] [ 2.65637895e-09 5.36355478e-09 5.98859780e-09] [-2.65637895e-09 -5.36355478e-09 5.98859780e-09] [-2.65637895e-09 5.36355478e-09 -5.98859780e-09] [ 2.65637895e-09 -5.36355478e-09 -5.98859780e-09] [ 2.65637895e-09 5.36355478e-09 5.98859780e-09] [-2.65637895e-09 -5.36355478e-09 5.98859780e-09] [-2.65637895e-09 5.36355478e-09 -5.98859780e-09] [ 2.65637895e-09 -5.36355478e-09 -5.98859780e-09] [-2.65637895e-09 -5.36355478e-09 -5.98859780e-09] [ 2.65637895e-09 5.36355478e-09 -5.98859780e-09] [ 2.65637895e-09 -5.36355478e-09 5.98859780e-09] [-2.65637895e-09 5.36355478e-09 5.98859780e-09] [-2.65637895e-09 -5.36355478e-09 -5.98859780e-09] [ 2.65637895e-09 5.36355478e-09 -5.98859780e-09] [ 2.65637895e-09 -5.36355478e-09 5.98859780e-09] [-2.65637895e-09 5.36355478e-09 5.98859780e-09] [-1.25955353e-09 -5.24881416e-09 -2.77791451e-09] [ 1.25955353e-09 5.24881416e-09 -2.77791451e-09] [ 1.25955353e-09 -5.24881416e-09 2.77791451e-09] [-1.25955353e-09 5.24881416e-09 2.77791451e-09] [-1.25955353e-09 -5.24881416e-09 -2.77791451e-09] [ 1.25955353e-09 5.24881416e-09 -2.77791451e-09] [ 1.25955353e-09 -5.24881416e-09 2.77791451e-09] [-1.25955353e-09 5.24881416e-09 2.77791451e-09] [ 1.25955353e-09 5.24881416e-09 2.77791451e-09] [-1.25955353e-09 -5.24881416e-09 2.77791451e-09] [-1.25955353e-09 5.24881416e-09 -2.77791451e-09] [ 1.25955353e-09 -5.24881416e-09 -2.77791451e-09] [ 1.25955353e-09 5.24881416e-09 2.77791451e-09] [-1.25955353e-09 -5.24881416e-09 2.77791451e-09] [-1.25955353e-09 5.24881416e-09 -2.77791451e-09] [ 1.25955353e-09 -5.24881416e-09 -2.77791451e-09] [-6.21945861e-10 -2.61837440e-09 -5.41450675e-09] [ 6.21945861e-10 2.61837440e-09 -5.41450675e-09] [ 6.21945861e-10 -2.61837440e-09 5.41450675e-09] [-6.21945861e-10 2.61837440e-09 5.41450675e-09] [-6.21945861e-10 -2.61837440e-09 -5.41450675e-09] [ 6.21945861e-10 2.61837440e-09 -5.41450675e-09] [ 6.21945861e-10 -2.61837440e-09 5.41450675e-09] [-6.21945861e-10 2.61837440e-09 5.41450675e-09] [ 6.21945861e-10 2.61837440e-09 5.41450675e-09] [-6.21945861e-10 -2.61837440e-09 5.41450675e-09] [-6.21945861e-10 2.61837440e-09 -5.41450675e-09] [ 6.21945861e-10 -2.61837440e-09 -5.41450675e-09] [ 6.21945861e-10 2.61837440e-09 5.41450675e-09] [-6.21945861e-10 -2.61837440e-09 5.41450675e-09] [-6.21945861e-10 2.61837440e-09 -5.41450675e-09] [ 6.21945861e-10 -2.61837440e-09 -5.41450675e-09] [ 2.41770690e-09 -1.89598116e-09 -1.10985282e-09] [-2.41770690e-09 1.89598116e-09 -1.10985282e-09] [-2.41770690e-09 -1.89598116e-09 1.10985282e-09] [ 2.41770690e-09 1.89598116e-09 1.10985282e-09] [ 2.41770690e-09 -1.89598116e-09 -1.10985282e-09] [-2.41770690e-09 1.89598116e-09 -1.10985282e-09] [-2.41770690e-09 -1.89598116e-09 1.10985282e-09] [ 2.41770690e-09 1.89598116e-09 1.10985282e-09] [-2.41770690e-09 1.89598116e-09 1.10985282e-09] [ 2.41770690e-09 -1.89598116e-09 1.10985282e-09] [ 2.41770690e-09 1.89598116e-09 -1.10985282e-09] [-2.41770690e-09 -1.89598116e-09 -1.10985282e-09] [-2.41770690e-09 1.89598116e-09 1.10985282e-09] [ 2.41770690e-09 -1.89598116e-09 1.10985282e-09] [ 2.41770690e-09 1.89598116e-09 -1.10985282e-09] [-2.41770690e-09 -1.89598116e-09 -1.10985282e-09] [-1.89503731e-10 7.12448397e-10 3.96407928e-09] [ 1.89503731e-10 -7.12448397e-10 3.96407928e-09] [ 1.89503731e-10 7.12448397e-10 -3.96407928e-09] [-1.89503731e-10 -7.12448397e-10 -3.96407928e-09] [-1.89503731e-10 7.12448397e-10 3.96407928e-09] [ 1.89503731e-10 -7.12448397e-10 3.96407928e-09] [ 1.89503731e-10 7.12448397e-10 -3.96407928e-09] [-1.89503731e-10 -7.12448397e-10 -3.96407928e-09] [ 1.89503731e-10 -7.12448397e-10 -3.96407928e-09] [-1.89503731e-10 7.12448397e-10 -3.96407928e-09] [-1.89503731e-10 -7.12448397e-10 3.96407928e-09] [ 1.89503731e-10 7.12448397e-10 3.96407928e-09] [ 1.89503731e-10 -7.12448397e-10 -3.96407928e-09] [-1.89503731e-10 7.12448397e-10 -3.96407928e-09] [-1.89503731e-10 -7.12448397e-10 3.96407928e-09] [ 1.89503731e-10 7.12448397e-10 3.96407928e-09] [-1.70711993e-09 3.09381288e-09 4.22033347e-09] [ 1.70711993e-09 -3.09381288e-09 4.22033347e-09] [ 1.70711993e-09 3.09381288e-09 -4.22033347e-09] [-1.70711993e-09 -3.09381288e-09 -4.22033347e-09] [-1.70711993e-09 3.09381288e-09 4.22033347e-09] [ 1.70711993e-09 -3.09381288e-09 4.22033347e-09] [ 1.70711993e-09 3.09381288e-09 -4.22033347e-09] [-1.70711993e-09 -3.09381288e-09 -4.22033347e-09] [ 1.70711993e-09 -3.09381288e-09 -4.22033347e-09] [-1.70711993e-09 3.09381288e-09 -4.22033347e-09] [-1.70711993e-09 -3.09381288e-09 4.22033347e-09] [ 1.70711993e-09 3.09381288e-09 4.22033347e-09] [ 1.70711993e-09 -3.09381288e-09 -4.22033347e-09] [-1.70711993e-09 3.09381288e-09 -4.22033347e-09] [-1.70711993e-09 -3.09381288e-09 4.22033347e-09] [ 1.70711993e-09 3.09381288e-09 4.22033347e-09]] stress = [ 2.71939109e-11 -5.14916562e-11 -6.52650436e-11 -3.41588879e-43 0.00000000e+00 0.00000000e+00] energy per atom = -5.601147709228484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0