element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_def_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0495301', '3.6759176', '0.50600817', '0.90363734', '0.17688175', '0.25203044', '0.041032101', '0.95060742', '0.36070685'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.74399183 0. 0.25 ] [0.47451393 0.60063476 0.27751651] [0.57659139 0.83350804 0.28411546]] spacegroup = 167 cell = [[8.0495, 0, 0], [-4.02475, 6.9710714877628, 0], [0, 0, 29.5894]] ========================================= Step Time Energy fmax BFGS: 0 18:56:25 -2042.260665 4.069515 BFGS: 1 18:56:25 -2049.498728 1.797400 BFGS: 2 18:56:25 -2051.244046 0.394642 BFGS: 3 18:56:25 -2051.368990 0.276335 BFGS: 4 18:56:25 -2051.472955 0.181168 BFGS: 5 18:56:25 -2051.497004 0.125613 BFGS: 6 18:56:25 -2051.513461 0.152210 BFGS: 7 18:56:27 -2051.524881 0.166907 BFGS: 8 18:56:28 -2051.528119 0.176874 BFGS: 9 18:56:28 -2051.529860 0.179644 BFGS: 10 18:56:30 -2051.534424 0.180220 BFGS: 11 18:56:31 -2051.548523 0.177237 BFGS: 12 18:56:32 -2051.564699 0.172144 BFGS: 13 18:56:33 -2051.576885 0.166143 BFGS: 14 18:56:35 -2051.589137 0.172085 BFGS: 15 18:56:36 -2051.602121 0.174537 BFGS: 16 18:56:37 -2051.619785 0.172501 BFGS: 17 18:56:39 -2051.632216 0.167195 BFGS: 18 18:56:40 -2051.644291 0.159282 BFGS: 19 18:56:41 -2051.660217 0.149391 BFGS: 20 18:56:42 -2051.670426 0.138031 BFGS: 21 18:56:43 -2051.689816 0.125470 BFGS: 22 18:56:44 -2051.698562 0.112090 BFGS: 23 18:56:45 -2051.710662 0.101329 BFGS: 24 18:56:46 -2051.716989 0.112531 BFGS: 25 18:56:48 -2051.722594 0.124017 BFGS: 26 18:56:49 -2051.727006 0.135788 BFGS: 27 18:56:49 -2051.735065 0.147729 BFGS: 28 18:56:50 -2051.737922 0.160175 BFGS: 29 18:56:51 -2051.739847 0.173100 BFGS: 30 18:56:52 -2051.741131 0.184858 BFGS: 31 18:56:54 -2051.742985 0.194035 BFGS: 32 18:56:54 -2051.747305 0.203994 BFGS: 33 18:56:55 -2051.746862 0.204836 BFGS: 34 18:56:56 -2051.751127 0.196871 BFGS: 35 18:56:57 -2051.756185 0.186166 BFGS: 36 18:56:58 -2051.762227 0.176334 BFGS: 37 18:56:58 -2051.767715 0.167985 BFGS: 38 18:56:59 -2051.774505 0.160958 BFGS: 39 18:57:00 -2051.781673 0.154870 BFGS: 40 18:57:01 -2051.789114 0.149489 BFGS: 41 18:57:02 -2051.796837 0.144648 BFGS: 42 18:57:03 -2051.811056 0.140229 BFGS: 43 18:57:04 -2051.819332 0.136243 BFGS: 44 18:57:04 -2051.822541 0.132739 BFGS: 45 18:57:05 -2051.830706 0.129201 BFGS: 46 18:57:06 -2051.838973 0.125873 BFGS: 47 18:57:07 -2051.847486 0.122722 BFGS: 48 18:57:08 -2051.855937 0.119730 BFGS: 49 18:57:08 -2051.864054 0.116880 BFGS: 50 18:57:09 -2051.872595 0.114124 BFGS: 51 18:57:10 -2051.879875 0.111748 BFGS: 52 18:57:10 -2051.888364 0.109244 BFGS: 53 18:57:11 -2051.901714 0.106897 BFGS: 54 18:57:12 -2051.909975 0.106004 BFGS: 55 18:57:13 -2051.915146 0.104914 BFGS: 56 18:57:14 -2051.923347 0.103732 BFGS: 57 18:57:14 -2051.931458 0.102433 BFGS: 58 18:57:15 -2051.944444 0.101115 BFGS: 59 18:57:16 -2051.957460 0.099732 BFGS: 60 18:57:16 -2051.960231 0.098372 BFGS: 61 18:57:17 -2051.967918 0.096836 BFGS: 62 18:57:17 -2051.980465 0.095286 BFGS: 63 18:57:18 -2051.993974 0.093714 BFGS: 64 18:57:18 -2052.001281 0.092158 BFGS: 65 18:57:19 -2052.008441 0.090482 BFGS: 66 18:57:19 -2052.015484 0.088736 BFGS: 67 18:57:20 -2052.022392 0.086949 BFGS: 68 18:57:21 -2052.029240 0.085126 BFGS: 69 18:57:21 -2052.030787 0.083348 BFGS: 70 18:57:22 -2052.037232 0.081487 BFGS: 71 18:57:23 -2052.043545 0.079622 BFGS: 72 18:57:23 -2052.049926 0.077732 BFGS: 73 18:57:24 -2052.055965 0.075819 BFGS: 74 18:57:25 -2052.067963 0.073896 BFGS: 75 18:57:26 -2052.073781 0.072053 BFGS: 76 18:57:26 -2052.079440 0.070137 BFGS: 77 18:57:27 -2052.091132 0.068188 BFGS: 78 18:57:28 -2052.096366 0.066280 BFGS: 79 18:57:29 -2052.106433 0.064341 BFGS: 80 18:57:29 -2052.111236 0.062421 BFGS: 81 18:57:30 -2052.115953 0.060457 BFGS: 82 18:57:31 -2052.120612 0.058458 BFGS: 83 18:57:31 -2052.124985 0.056438 BFGS: 84 18:57:32 -2052.129455 0.054400 BFGS: 85 18:57:32 -2052.133640 0.052353 BFGS: 86 18:57:33 -2052.143632 0.050292 BFGS: 87 18:57:33 -2052.147616 0.048316 BFGS: 88 18:57:34 -2052.156346 0.046228 BFGS: 89 18:57:34 -2052.172446 0.044310 BFGS: 90 18:57:35 -2052.170924 0.042298 BFGS: 91 18:57:36 -2052.179127 0.040363 BFGS: 92 18:57:36 -2052.182181 0.038438 BFGS: 93 18:57:37 -2052.185119 0.036403 BFGS: 94 18:57:37 -2052.187877 0.034306 BFGS: 95 18:57:38 -2052.196619 0.032185 BFGS: 96 18:57:38 -2052.198955 0.030133 BFGS: 97 18:57:39 -2052.201207 0.028026 BFGS: 98 18:57:40 -2052.203156 0.025875 BFGS: 99 18:57:40 -2052.211134 0.023697 BFGS: 100 18:57:41 -2052.206617 0.021644 BFGS: 101 18:57:41 -2052.208239 0.019495 BFGS: 102 18:57:42 -2052.209680 0.017229 BFGS: 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-2052.213945 0.000022 BFGS: 128 18:57:58 -2052.213928 0.000009 BFGS: 129 18:57:58 -2052.213937 0.000005 BFGS: 130 18:58:00 -2052.213938 0.000001 BFGS: 131 18:58:02 -2052.213946 0.000001 BFGS: 132 18:58:04 -2052.213948 0.000001 BFGS: 133 18:58:05 -2052.213933 0.000000 BFGS: 134 18:58:06 -2052.213954 0.000001 BFGS: 135 18:58:06 -2052.213947 0.000001 BFGS: 136 18:58:08 -2052.213935 0.000000 BFGS: 137 18:58:08 -2052.213940 0.000001 BFGS: 138 18:58:09 -2052.213935 0.000001 BFGS: 139 18:58:10 -2052.213939 0.000001 BFGS: 140 18:58:11 -2052.213933 0.000001 BFGS: 141 18:58:11 -2052.213939 0.000001 BFGS: 142 18:58:12 -2052.213935 0.000001 BFGS: 143 18:58:12 -2052.213939 0.000001 BFGS: 144 18:58:13 -2052.213933 0.000001 BFGS: 145 18:58:13 -2052.213940 0.000001 BFGS: 146 18:58:14 -2052.213933 0.000001 BFGS: 147 18:58:14 -2052.213940 0.000001 BFGS: 148 18:58:15 -2052.213933 0.000001 BFGS: 149 18:58:15 -2052.213940 0.000001 BFGS: 150 18:58:16 -2052.213933 0.000001 BFGS: 151 18:58:16 -2052.213934 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20:17:50 -2052.213956 0.000000 BFGS: 9958 20:17:50 -2052.213954 0.000000 BFGS: 9959 20:17:50 -2052.213951 0.000000 BFGS: 9960 20:17:51 -2052.213956 0.000000 BFGS: 9961 20:17:52 -2052.213953 0.000000 BFGS: 9962 20:17:53 -2052.213954 0.000000 BFGS: 9963 20:17:54 -2052.213953 0.000000 BFGS: 9964 20:17:55 -2052.213954 0.000000 BFGS: 9965 20:17:55 -2052.213956 0.000000 BFGS: 9966 20:17:56 -2052.213954 0.000000 BFGS: 9967 20:17:57 -2052.213951 0.000000 BFGS: 9968 20:17:57 -2052.213956 0.000000 BFGS: 9969 20:17:58 -2052.213953 0.000000 BFGS: 9970 20:17:58 -2052.213954 0.000000 BFGS: 9971 20:17:59 -2052.213953 0.000000 BFGS: 9972 20:17:59 -2052.213954 0.000000 BFGS: 9973 20:17:59 -2052.213953 0.000000 BFGS: 9974 20:18:00 -2052.213956 0.000000 BFGS: 9975 20:18:01 -2052.213951 0.000000 BFGS: 9976 20:18:01 -2052.213956 0.000000 BFGS: 9977 20:18:01 -2052.213953 0.000000 BFGS: 9978 20:18:02 -2052.213954 0.000000 BFGS: 9979 20:18:03 -2052.213956 0.000000 BFGS: 9980 20:18:03 -2052.213954 0.000000 BFGS: 9981 20:18:03 -2052.213951 0.000000 BFGS: 9982 20:18:04 -2052.213956 0.000000 BFGS: 9983 20:18:04 -2052.213953 0.000000 BFGS: 9984 20:18:05 -2052.213954 0.000000 BFGS: 9985 20:18:05 -2052.213953 0.000000 BFGS: 9986 20:18:06 -2052.213954 0.000000 BFGS: 9987 20:18:06 -2052.213956 0.000000 BFGS: 9988 20:18:06 -2052.213954 0.000000 BFGS: 9989 20:18:07 -2052.213951 0.000000 BFGS: 9990 20:18:07 -2052.213956 0.000000 BFGS: 9991 20:18:08 -2052.213953 0.000000 BFGS: 9992 20:18:08 -2052.213954 0.000000 BFGS: 9993 20:18:09 -2052.213953 0.000000 BFGS: 9994 20:18:09 -2052.213954 0.000000 BFGS: 9995 20:18:09 -2052.213956 0.000000 BFGS: 9996 20:18:10 -2052.213954 0.000000 BFGS: 9997 20:18:10 -2052.213951 0.000000 BFGS: 9998 20:18:11 -2052.213956 0.000000 BFGS: 9999 20:18:11 -2052.213953 0.000000 BFGS: 10000 20:18:12 -2052.213954 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1789836733042988e-07 eV/Angstrom Maximum stress component: 1.3025618030019169e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.89440556e-31 0.00000000e+00] [1.00000000e+00 5.00000000e-01 3.62721913e-31] [5.00000000e-01 5.00000000e-01 1.88615395e-31] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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3.86260904e-01] [2.05890623e-01 1.34428871e-01 3.86260904e-01] [7.38128419e-01 1.98904462e-01 4.47072429e-01] [4.60776044e-01 2.61871581e-01 4.47072429e-01] [8.01095538e-01 5.39223956e-01 4.47072429e-01] [5.90450888e-01 8.34863413e-01 2.84612794e-01] [1.65136587e-01 7.55587475e-01 2.84612794e-01] [2.44412525e-01 4.09549112e-01 2.84612794e-01] [8.34863413e-01 5.90450888e-01 2.15387206e-01] [7.55587475e-01 1.65136587e-01 2.15387206e-01] [4.09549112e-01 2.44412525e-01 2.15387206e-01] [2.57117554e-01 1.68196746e-01 6.17946128e-01] [8.31803254e-01 8.89208081e-02 6.17946128e-01] [9.11079192e-01 7.42882446e-01 6.17946128e-01] [5.01530080e-01 9.23784221e-01 5.48720539e-01] [4.22254141e-01 4.98469920e-01 5.48720539e-01] [7.62157789e-02 5.77745859e-01 5.48720539e-01] [9.23784221e-01 5.01530080e-01 9.51279461e-01] [4.98469920e-01 4.22254141e-01 9.51279461e-01] [5.77745859e-01 7.62157789e-02 9.51279461e-01] [1.68196746e-01 2.57117554e-01 8.82053872e-01] [8.89208081e-02 8.31803254e-01 8.82053872e-01] [7.42882446e-01 9.11079192e-01 8.82053872e-01] [4.09549112e-01 1.65136587e-01 7.15387206e-01] [8.34863413e-01 2.44412525e-01 7.15387206e-01] [7.55587475e-01 5.90450888e-01 7.15387206e-01] [1.65136587e-01 4.09549112e-01 7.84612794e-01] [2.44412525e-01 8.34863413e-01 7.84612794e-01] [5.90450888e-01 7.55587475e-01 7.84612794e-01] [7.62157789e-02 4.98469920e-01 4.87205389e-02] [5.01530080e-01 5.77745859e-01 4.87205389e-02] [4.22254141e-01 9.23784221e-01 4.87205389e-02] [8.31803254e-01 7.42882446e-01 1.17946128e-01] [9.11079192e-01 1.68196746e-01 1.17946128e-01] [2.57117554e-01 8.89208081e-02 1.17946128e-01] [7.42882446e-01 8.31803254e-01 3.82053872e-01] [1.68196746e-01 9.11079192e-01 3.82053872e-01] [8.89208081e-02 2.57117554e-01 3.82053872e-01] [4.98469920e-01 7.62157789e-02 4.51279461e-01] [5.77745859e-01 5.01530080e-01 4.51279461e-01] [9.23784221e-01 4.22254141e-01 4.51279461e-01]] cellpar = Cell([[7.757234643164879, 4.8673564245321063e-17, 2.6412361820957366e-16], [-3.8786173215824378, 6.717962264097502, 5.499036813158557e-16], [8.599769128988215e-17, 2.8102431052214923e-15, 30.58364018325726]]) forces = [[-1.82517592e-22 -1.26451897e-21 -3.59796540e-21] [ 1.32325254e-21 1.18548654e-21 2.51857578e-21] [-3.19405787e-22 1.02742167e-21 -2.87837232e-21] [-9.12587961e-23 -4.74194615e-22 -2.51857578e-21] [ 5.47552777e-22 3.16129743e-22 -3.59796540e-22] [ 1.36888194e-21 -4.74194615e-22 5.03715156e-21] [ 1.09510555e-21 -1.26451897e-21 7.19593080e-22] [ 2.28146990e-22 -7.90324358e-23 3.59796540e-22] [-4.10664583e-22 -7.11291922e-22 -5.75674464e-21] [-1.82517592e-22 9.48389229e-22 3.59796540e-22] [ 1.46014074e-21 -1.89677846e-21 2.51857578e-21] [-9.12587961e-23 1.58064872e-22 2.15877924e-21] [-1.82517592e-22 -1.26451897e-21 -3.59796540e-21] [ 1.32325254e-21 1.18548654e-21 2.51857578e-21] [-3.19405787e-22 1.02742167e-21 -2.87837232e-21] [-9.12587961e-23 -4.74194615e-22 -2.51857578e-21] [ 5.47552777e-22 3.16129743e-22 -3.59796540e-22] [ 1.36888194e-21 -4.74194615e-22 5.03715156e-21] [-2.29226107e-08 9.73522420e-24 -7.80484690e-25] [ 1.14613053e-08 -1.98515632e-08 -3.61421504e-22] [ 1.14613053e-08 1.98515632e-08 2.88077777e-21] [-2.29226107e-08 2.94933331e-23 -4.31833897e-21] [ 1.14613053e-08 -1.98515632e-08 1.07776466e-21] [ 1.14613053e-08 1.98515632e-08 1.44159161e-21] [-2.29226107e-08 9.73522420e-24 -1.76459475e-23] [ 1.14613053e-08 -1.98515632e-08 -3.47366952e-22] [ 1.14613053e-08 1.98515632e-08 2.89764323e-21] [ 2.29226107e-08 2.97809937e-23 -1.43840568e-21] [-1.14613053e-08 1.98515632e-08 -1.07776466e-21] [-1.14613053e-08 -1.98515632e-08 -4.31996393e-21] [ 2.29226107e-08 3.96600482e-23 7.80484690e-25] [-1.14613053e-08 1.98515632e-08 3.61421504e-22] [-1.14613053e-08 -1.98515632e-08 -2.88077777e-21] [ 2.29226107e-08 2.97809937e-23 -1.43278385e-21] [-1.14613053e-08 1.98515632e-08 -1.08057557e-21] [-1.14613053e-08 -1.98515632e-08 -4.31434211e-21] [ 6.01672660e-08 -4.41641706e-08 -1.17898367e-07] [ 8.16366063e-09 7.41884661e-08 -1.17898367e-07] [-6.83309266e-08 -3.00242956e-08 -1.17898367e-07] [-6.83309266e-08 3.00242956e-08 1.17898367e-07] [ 6.01672660e-08 4.41641706e-08 1.17898367e-07] [ 8.16366063e-09 -7.41884661e-08 1.17898367e-07] [ 6.01672660e-08 -4.41641706e-08 -1.17898367e-07] [ 8.16366063e-09 7.41884661e-08 -1.17898367e-07] [-6.83309266e-08 -3.00242956e-08 -1.17898367e-07] [-6.83309266e-08 3.00242956e-08 1.17898367e-07] [ 6.01672660e-08 4.41641706e-08 1.17898367e-07] [ 8.16366063e-09 -7.41884661e-08 1.17898367e-07] [ 6.01672660e-08 -4.41641706e-08 -1.17898367e-07] [ 8.16366063e-09 7.41884661e-08 -1.17898367e-07] [-6.83309266e-08 -3.00242956e-08 -1.17898367e-07] [-6.83309266e-08 3.00242956e-08 1.17898367e-07] [ 6.01672660e-08 4.41641706e-08 1.17898367e-07] [ 8.16366063e-09 -7.41884661e-08 1.17898367e-07] [-6.01672660e-08 4.41641706e-08 1.17898367e-07] [-8.16366063e-09 -7.41884661e-08 1.17898367e-07] [ 6.83309266e-08 3.00242956e-08 1.17898367e-07] [ 6.83309266e-08 -3.00242956e-08 -1.17898367e-07] [-6.01672660e-08 -4.41641706e-08 -1.17898367e-07] [-8.16366063e-09 7.41884661e-08 -1.17898367e-07] [-6.01672660e-08 4.41641706e-08 1.17898367e-07] [-8.16366063e-09 -7.41884661e-08 1.17898367e-07] [ 6.83309266e-08 3.00242956e-08 1.17898367e-07] [ 6.83309266e-08 -3.00242956e-08 -1.17898367e-07] [-6.01672660e-08 -4.41641706e-08 -1.17898367e-07] [-8.16366063e-09 7.41884661e-08 -1.17898367e-07] [-6.01672660e-08 4.41641706e-08 1.17898367e-07] [-8.16366063e-09 -7.41884661e-08 1.17898367e-07] [ 6.83309266e-08 3.00242956e-08 1.17898367e-07] [ 6.83309266e-08 -3.00242956e-08 -1.17898367e-07] [-6.01672660e-08 -4.41641706e-08 -1.17898367e-07] [-8.16366063e-09 7.41884661e-08 -1.17898367e-07] [-1.16817310e-08 2.08932711e-09 3.07273248e-10] [ 4.03145516e-09 -1.11613394e-08 3.07273248e-10] [ 7.65027586e-09 9.07201228e-09 3.07273248e-10] [ 7.65027586e-09 -9.07201228e-09 -3.07273248e-10] [-1.16817310e-08 -2.08932711e-09 -3.07273248e-10] [ 4.03145516e-09 1.11613394e-08 -3.07273248e-10] [-1.16817310e-08 2.08932711e-09 3.07273248e-10] [ 4.03145516e-09 -1.11613394e-08 3.07273248e-10] [ 7.65027586e-09 9.07201228e-09 3.07273248e-10] [ 7.65027586e-09 -9.07201228e-09 -3.07273248e-10] [-1.16817310e-08 -2.08932711e-09 -3.07273248e-10] [ 4.03145516e-09 1.11613394e-08 -3.07273248e-10] [-1.16817310e-08 2.08932711e-09 3.07273248e-10] [ 4.03145516e-09 -1.11613394e-08 3.07273248e-10] [ 7.65027586e-09 9.07201228e-09 3.07273248e-10] [ 7.65027586e-09 -9.07201228e-09 -3.07273248e-10] [-1.16817310e-08 -2.08932711e-09 -3.07273248e-10] [ 4.03145516e-09 1.11613394e-08 -3.07273248e-10] [ 1.16817310e-08 -2.08932711e-09 -3.07273248e-10] [-4.03145516e-09 1.11613394e-08 -3.07273248e-10] [-7.65027586e-09 -9.07201228e-09 -3.07273248e-10] [-7.65027586e-09 9.07201228e-09 3.07273248e-10] [ 1.16817310e-08 2.08932711e-09 3.07273248e-10] [-4.03145516e-09 -1.11613394e-08 3.07273248e-10] [ 1.16817310e-08 -2.08932711e-09 -3.07273248e-10] [-4.03145516e-09 1.11613394e-08 -3.07273248e-10] [-7.65027586e-09 -9.07201228e-09 -3.07273248e-10] [-7.65027586e-09 9.07201228e-09 3.07273248e-10] [ 1.16817310e-08 2.08932711e-09 3.07273248e-10] [-4.03145516e-09 -1.11613394e-08 3.07273248e-10] [ 1.16817310e-08 -2.08932711e-09 -3.07273248e-10] [-4.03145516e-09 1.11613394e-08 -3.07273248e-10] [-7.65027586e-09 -9.07201228e-09 -3.07273248e-10] [-7.65027586e-09 9.07201228e-09 3.07273248e-10] [ 1.16817310e-08 2.08932711e-09 3.07273248e-10] [-4.03145516e-09 -1.11613394e-08 3.07273248e-10]] stress = [-1.30256180e-09 -1.30256180e-09 -1.20704027e-10 3.71869321e-26 -1.44061439e-25 -6.35518380e-25] energy per atom = -19.001981058703908 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0