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_CarreHorbachIspas_2008_SiO__SM_886641404623_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 17:44:48 -1439.490671 2.963563 BFGS: 1 17:44:49 -1443.814929 1.240053 BFGS: 2 17:44:50 -1444.725574 0.338818 BFGS: 3 17:44:51 -1444.825485 0.287174 BFGS: 4 17:44:53 -1444.960792 0.306702 BFGS: 5 17:44:56 -1445.007887 0.307003 BFGS: 6 17:44:58 -1445.034675 0.297519 BFGS: 7 17:45:00 -1445.041784 0.290380 BFGS: 8 17:45:02 -1445.047549 0.282619 BFGS: 9 17:45:05 -1445.052733 0.274069 BFGS: 10 17:45:08 -1445.058784 0.261504 BFGS: 11 17:45:11 -1445.066415 0.242765 BFGS: 12 17:45:13 -1445.076055 0.220654 BFGS: 13 17:45:15 -1445.085701 0.199666 BFGS: 14 17:45:16 -1445.095161 0.180408 BFGS: 15 17:45:18 -1445.104439 0.163126 BFGS: 16 17:45:19 -1445.113574 0.147683 BFGS: 17 17:45:20 -1445.119912 0.133833 BFGS: 18 17:45:22 -1445.126266 0.121402 BFGS: 19 17:45:23 -1445.135848 0.109925 BFGS: 20 17:45:24 -1445.145394 0.102831 BFGS: 21 17:45:26 -1445.154595 0.098715 BFGS: 22 17:45:27 -1445.163897 0.093420 BFGS: 23 17:45:28 -1445.172565 0.087042 BFGS: 24 17:45:30 -1445.180789 0.079645 BFGS: 25 17:45:31 -1445.188230 0.071292 BFGS: 26 17:45:32 -1445.191847 0.061968 BFGS: 27 17:45:33 -1445.197856 0.051844 BFGS: 28 17:45:34 -1445.202834 0.041072 BFGS: 29 17:45:35 -1445.203408 0.043225 BFGS: 30 17:45:36 -1445.162884 0.049549 BFGS: 31 17:45:37 -1445.164104 0.056361 BFGS: 32 17:45:39 -1445.164336 0.056924 BFGS: 33 17:45:40 -1445.165110 0.057304 BFGS: 34 17:45:41 -1445.172080 0.056303 BFGS: 35 17:45:42 -1445.172992 0.053331 BFGS: 36 17:45:44 -1445.214844 0.058559 BFGS: 37 17:45:46 -1445.217803 0.068309 BFGS: 38 17:45:46 -1445.221846 0.074571 BFGS: 39 17:45:47 -1445.186364 0.080222 BFGS: 40 17:45:48 -1445.194364 0.082648 BFGS: 41 17:45:49 -1445.199536 0.084194 BFGS: 42 17:45:49 -1445.205008 0.084954 BFGS: 43 17:45:50 -1445.210631 0.085070 BFGS: 44 17:45:51 -1445.216119 0.084667 BFGS: 45 17:45:52 -1445.221265 0.083876 BFGS: 46 17:45:52 -1445.226244 0.082781 BFGS: 47 17:45:53 -1445.231176 0.081447 BFGS: 48 17:45:54 -1445.235797 0.079924 BFGS: 49 17:45:55 -1445.240571 0.078243 BFGS: 50 17:45:56 -1445.244947 0.076439 BFGS: 51 17:45:56 -1445.248709 0.074540 BFGS: 52 17:45:57 -1445.252455 0.072560 BFGS: 53 17:45:58 -1445.256650 0.070501 BFGS: 54 17:45:59 -1445.260556 0.068387 BFGS: 55 17:46:00 -1445.263903 0.066234 BFGS: 56 17:46:00 -1445.267666 0.064032 BFGS: 57 17:46:01 -1445.268098 0.061912 BFGS: 58 17:46:02 -1445.271488 0.059612 BFGS: 59 17:46:02 -1445.274734 0.057315 BFGS: 60 17:46:03 -1445.290734 0.055007 BFGS: 61 17:46:03 -1445.293796 0.052838 BFGS: 62 17:46:04 -1445.296767 0.050596 BFGS: 63 17:46:05 -1445.296369 0.048432 BFGS: 64 17:46:05 -1445.299244 0.046093 BFGS: 65 17:46:06 -1445.301797 0.043758 BFGS: 66 17:46:06 -1445.304196 0.041416 BFGS: 67 17:46:07 -1445.306254 0.039070 BFGS: 68 17:46:08 -1445.333590 0.036582 BFGS: 69 17:46:08 -1445.335634 0.034385 BFGS: 70 17:46:09 -1445.334251 0.032303 BFGS: 71 17:46:10 -1445.335994 0.030006 BFGS: 72 17:46:11 -1445.337807 0.027692 BFGS: 73 17:46:12 -1445.339313 0.025361 BFGS: 74 17:46:13 -1445.340746 0.023014 BFGS: 75 17:46:14 -1445.342033 0.020656 BFGS: 76 17:46:15 -1445.346273 0.018266 BFGS: 77 17:46:16 -1445.347295 0.015916 BFGS: 78 17:46:17 -1445.360582 0.013421 BFGS: 79 17:46:18 -1445.361276 0.011137 BFGS: 80 17:46:19 -1445.364964 0.008821 BFGS: 81 17:46:20 -1445.365851 0.006506 BFGS: 82 17:46:21 -1445.366279 0.004215 BFGS: 83 17:46:23 -1445.366482 0.001901 BFGS: 84 17:46:25 -1445.366582 0.000182 BFGS: 85 17:46:26 -1445.366579 0.000122 BFGS: 86 17:46:27 -1445.366569 0.000039 BFGS: 87 17:46:28 -1445.366585 0.000020 BFGS: 88 17:46:30 -1445.366614 0.000002 BFGS: 89 17:46:32 -1445.366598 0.000001 BFGS: 90 17:46:34 -1445.366595 0.000001 BFGS: 91 17:46:35 -1445.366598 0.000000 BFGS: 92 17:46:38 -1445.366597 0.000000 BFGS: 93 17:46:39 -1445.366605 0.000000 BFGS: 94 17:46:39 -1445.366596 0.000000 BFGS: 95 17:46:41 -1445.366595 0.000000 BFGS: 96 17:46:42 -1445.366590 0.000001 BFGS: 97 17:46:43 -1445.366591 0.000000 BFGS: 98 17:46:45 -1445.366605 0.000000 BFGS: 99 17:46:46 -1445.366604 0.000000 BFGS: 100 17:46:48 -1445.366591 0.000000 BFGS: 101 17:46:49 -1445.366594 0.000000 BFGS: 102 17:46:50 -1445.366592 0.000000 BFGS: 103 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BFGS: 9981 18:47:03 -1445.366594 0.000000 BFGS: 9982 18:47:03 -1445.366601 0.000000 BFGS: 9983 18:47:03 -1445.366592 0.000000 BFGS: 9984 18:47:03 -1445.366604 0.000000 BFGS: 9985 18:47:03 -1445.366591 0.000000 BFGS: 9986 18:47:03 -1445.366594 0.000000 BFGS: 9987 18:47:03 -1445.366602 0.000000 BFGS: 9988 18:47:03 -1445.366592 0.000000 BFGS: 9989 18:47:03 -1445.366604 0.000000 BFGS: 9990 18:47:03 -1445.366591 0.000000 BFGS: 9991 18:47:03 -1445.366594 0.000000 BFGS: 9992 18:47:03 -1445.366601 0.000000 BFGS: 9993 18:47:04 -1445.366594 0.000000 BFGS: 9994 18:47:04 -1445.366601 0.000000 BFGS: 9995 18:47:04 -1445.366592 0.000000 BFGS: 9996 18:47:04 -1445.366604 0.000000 BFGS: 9997 18:47:04 -1445.366591 0.000000 BFGS: 9998 18:47:04 -1445.366594 0.000000 BFGS: 9999 18:47:04 -1445.366601 0.000000 BFGS: 10000 18:47:04 -1445.366594 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.569559813589926e-07 eV/Angstrom Maximum stress component: 1.0577945083773398e-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 6.50795394e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [7.46256206e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.46256206e-01 2.50000000e-01] [2.53743794e-01 2.53743794e-01 2.50000000e-01] [4.12922872e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.95895388e-02 5.83333333e-01] [9.20410461e-01 5.87077128e-01 5.83333333e-01] [7.95895388e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.12922872e-01 9.16666667e-01] [5.87077128e-01 9.20410461e-01 9.16666667e-01] [2.53743794e-01 0.00000000e+00 7.50000000e-01] [1.06431566e-15 2.53743794e-01 7.50000000e-01] [7.46256206e-01 7.46256206e-01 7.50000000e-01] [9.20410461e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.87077128e-01 8.33333333e-02] [4.12922872e-01 7.95895388e-02 8.33333333e-02] [5.87077128e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.20410461e-01 4.16666667e-01] [7.95895388e-02 4.12922872e-01 4.16666667e-01] [4.67617173e-01 5.96983130e-01 2.80153387e-01] [4.03016870e-01 8.70634043e-01 2.80153387e-01] [1.29365957e-01 5.32382827e-01 2.80153387e-01] [5.96983130e-01 4.67617173e-01 2.19846613e-01] [8.70634043e-01 4.03016870e-01 2.19846613e-01] [5.32382827e-01 1.29365957e-01 2.19846613e-01] [1.34283840e-01 9.30316464e-01 6.13486720e-01] [6.96835364e-02 2.03967376e-01 6.13486720e-01] [7.96032624e-01 8.65716160e-01 6.13486720e-01] [2.63649797e-01 8.00950507e-01 5.53179946e-01] [5.37300710e-01 7.36350203e-01 5.53179946e-01] [1.99049493e-01 4.62699290e-01 5.53179946e-01] [8.00950507e-01 2.63649797e-01 9.46820054e-01] [7.36350203e-01 5.37300710e-01 9.46820054e-01] [4.62699290e-01 1.99049493e-01 9.46820054e-01] [9.30316464e-01 1.34283840e-01 8.86513280e-01] [2.03967376e-01 6.96835364e-02 8.86513280e-01] [8.65716160e-01 7.96032624e-01 8.86513280e-01] [5.32382827e-01 4.03016870e-01 7.19846613e-01] [5.96983130e-01 1.29365957e-01 7.19846613e-01] [8.70634043e-01 4.67617173e-01 7.19846613e-01] [4.03016870e-01 5.32382827e-01 7.80153387e-01] [1.29365957e-01 5.96983130e-01 7.80153387e-01] [4.67617173e-01 8.70634043e-01 7.80153387e-01] [1.99049493e-01 7.36350203e-01 5.31799464e-02] [2.63649797e-01 4.62699290e-01 5.31799464e-02] [5.37300710e-01 8.00950507e-01 5.31799464e-02] [6.96835364e-02 8.65716160e-01 1.13486720e-01] [7.96032624e-01 9.30316464e-01 1.13486720e-01] [1.34283840e-01 2.03967376e-01 1.13486720e-01] [8.65716160e-01 6.96835364e-02 3.86513280e-01] [9.30316464e-01 7.96032624e-01 3.86513280e-01] [2.03967376e-01 1.34283840e-01 3.86513280e-01] [7.36350203e-01 1.99049493e-01 4.46820054e-01] [4.62699290e-01 2.63649797e-01 4.46820054e-01] [8.00950507e-01 5.37300710e-01 4.46820054e-01] [5.86659799e-01 8.33893146e-01 2.84395506e-01] [1.66106854e-01 7.52766652e-01 2.84395506e-01] [2.47233348e-01 4.13340201e-01 2.84395506e-01] [8.33893146e-01 5.86659799e-01 2.15604494e-01] [7.52766652e-01 1.66106854e-01 2.15604494e-01] [4.13340201e-01 2.47233348e-01 2.15604494e-01] [2.53326465e-01 1.67226480e-01 6.17728840e-01] [8.32773520e-01 8.60999857e-02 6.17728840e-01] [9.13900014e-01 7.46673535e-01 6.17728840e-01] [5.00559813e-01 9.19993132e-01 5.48937827e-01] [4.19433319e-01 4.99440187e-01 5.48937827e-01] [8.00068679e-02 5.80566681e-01 5.48937827e-01] [9.19993132e-01 5.00559813e-01 9.51062173e-01] [4.99440187e-01 4.19433319e-01 9.51062173e-01] [5.80566681e-01 8.00068679e-02 9.51062173e-01] [1.67226480e-01 2.53326465e-01 8.82271160e-01] [8.60999857e-02 8.32773520e-01 8.82271160e-01] [7.46673535e-01 9.13900014e-01 8.82271160e-01] [4.13340201e-01 1.66106854e-01 7.15604494e-01] [8.33893146e-01 2.47233348e-01 7.15604494e-01] [7.52766652e-01 5.86659799e-01 7.15604494e-01] [1.66106854e-01 4.13340201e-01 7.84395506e-01] [2.47233348e-01 8.33893146e-01 7.84395506e-01] [5.86659799e-01 7.52766652e-01 7.84395506e-01] [8.00068679e-02 4.99440187e-01 4.89378270e-02] [5.00559813e-01 5.80566681e-01 4.89378270e-02] [4.19433319e-01 9.19993132e-01 4.89378270e-02] [8.32773520e-01 7.46673535e-01 1.17728840e-01] [9.13900014e-01 1.67226480e-01 1.17728840e-01] [2.53326465e-01 8.60999857e-02 1.17728840e-01] [7.46673535e-01 8.32773520e-01 3.82271160e-01] [1.67226480e-01 9.13900014e-01 3.82271160e-01] [8.60999857e-02 2.53326465e-01 3.82271160e-01] [4.99440187e-01 8.00068679e-02 4.51062173e-01] [5.80566681e-01 5.00559813e-01 4.51062173e-01] [9.19993132e-01 4.19433319e-01 4.51062173e-01]] cellpar = Cell([[7.927812466737262, 2.325888998595833e-17, 2.723398275929794e-16], [-3.963906233368629, 6.865686992633444, 5.536162447494436e-16], [8.853648948827243e-17, 2.8191916895947894e-15, 30.509525150778792]]) forces = [[-4.44724716e-29 3.85142902e-28 6.84594393e-28] [-1.89008004e-28 3.27371466e-28 3.42297196e-28] [-2.22362358e-29 -2.31085741e-28 -6.84594393e-28] [-4.22488480e-28 1.92571451e-28 2.13935748e-27] [ 3.66897891e-28 -3.08114321e-28 -1.54033738e-27] [-3.11068448e-44 -1.54057161e-28 1.28361449e-27] [ 9.33921904e-28 -1.00137154e-27 -1.24082734e-27] [-4.30827069e-29 -1.75721449e-28 -3.95781133e-28] [ 2.22362358e-29 -7.70285804e-29 -3.42297196e-28] [ 4.78079070e-28 2.50342886e-28 -2.56722897e-28] [ 3.55779773e-28 -4.62171482e-28 1.45476309e-27] [-4.44724716e-28 1.09398546e-43 1.19804019e-27] [ 7.16502515e-44 3.08114321e-28 6.84594393e-28] [-2.00126122e-28 3.46628612e-28 3.42297196e-28] [-5.42343498e-44 -2.31085741e-28 -6.84594393e-28] [-4.44724716e-28 1.54057161e-28 2.05378318e-27] [ 3.55779773e-28 -3.08114321e-28 -1.36918879e-27] [-3.08585142e-44 -1.54057161e-28 1.36918879e-27] [ 2.27361288e-08 -1.00295860e-23 -5.37605896e-22] [-1.13680644e-08 1.96900651e-08 -5.36799225e-22] [-1.13680644e-08 -1.96900651e-08 -2.71562224e-22] [ 2.27361288e-08 5.11484908e-24 -5.37605896e-22] [-1.13680644e-08 1.96900651e-08 -1.77874600e-22] [-1.13680644e-08 -1.96900651e-08 -8.09949161e-22] [ 2.27361288e-08 2.02592842e-23 -7.17068208e-22] [-1.13680644e-08 1.96900651e-08 3.60512338e-22] [-1.13680644e-08 -1.96900651e-08 -5.40755692e-22] [-2.27361288e-08 4.98144100e-24 -1.80243354e-22] [ 1.13680644e-08 -1.96900651e-08 1.07518616e-21] [ 1.13680644e-08 1.96900651e-08 8.09949161e-22] [-2.27361288e-08 1.00295860e-23 -8.98092605e-22] [ 1.13680644e-08 -1.96900651e-08 7.16261537e-22] [ 1.13680644e-08 1.96900651e-08 6.30486849e-22] [-2.27361288e-08 3.02221662e-23 -7.18630292e-22] [ 1.13680644e-08 -1.96900651e-08 1.07518616e-21] [ 1.13680644e-08 1.96900651e-08 5.40755692e-22] [ 1.61118763e-08 -3.70754245e-10 -1.82397960e-08] [-7.73485553e-09 1.41386713e-08 -1.82397960e-08] [-8.37702072e-09 -1.37679170e-08 -1.82397960e-08] [-8.37702072e-09 1.37679170e-08 1.82397960e-08] [ 1.61118763e-08 3.70754245e-10 1.82397960e-08] [-7.73485553e-09 -1.41386713e-08 1.82397960e-08] [ 1.61118763e-08 -3.70754245e-10 -1.82397960e-08] [-7.73485553e-09 1.41386713e-08 -1.82397960e-08] [-8.37702072e-09 -1.37679170e-08 -1.82397960e-08] [-8.37702072e-09 1.37679170e-08 1.82397960e-08] [ 1.61118763e-08 3.70754245e-10 1.82397960e-08] [-7.73485553e-09 -1.41386713e-08 1.82397960e-08] [ 1.61118763e-08 -3.70754245e-10 -1.82397960e-08] [-7.73485553e-09 1.41386713e-08 -1.82397960e-08] [-8.37702072e-09 -1.37679170e-08 -1.82397960e-08] [-8.37702072e-09 1.37679170e-08 1.82397960e-08] [ 1.61118763e-08 3.70754245e-10 1.82397960e-08] [-7.73485553e-09 -1.41386713e-08 1.82397960e-08] [-1.61118763e-08 3.70754245e-10 1.82397960e-08] [ 7.73485553e-09 -1.41386713e-08 1.82397960e-08] [ 8.37702072e-09 1.37679170e-08 1.82397960e-08] [ 8.37702072e-09 -1.37679170e-08 -1.82397960e-08] [-1.61118763e-08 -3.70754245e-10 -1.82397960e-08] [ 7.73485553e-09 1.41386713e-08 -1.82397960e-08] [-1.61118763e-08 3.70754245e-10 1.82397960e-08] [ 7.73485553e-09 -1.41386713e-08 1.82397960e-08] [ 8.37702072e-09 1.37679170e-08 1.82397960e-08] [ 8.37702072e-09 -1.37679170e-08 -1.82397960e-08] [-1.61118763e-08 -3.70754245e-10 -1.82397960e-08] [ 7.73485553e-09 1.41386713e-08 -1.82397960e-08] [-1.61118763e-08 3.70754245e-10 1.82397960e-08] [ 7.73485553e-09 -1.41386713e-08 1.82397960e-08] [ 8.37702072e-09 1.37679170e-08 1.82397960e-08] [ 8.37702072e-09 -1.37679170e-08 -1.82397960e-08] [-1.61118763e-08 -3.70754245e-10 -1.82397960e-08] [ 7.73485553e-09 1.41386713e-08 -1.82397960e-08] [ 1.50625004e-09 -1.56955981e-07 1.53151480e-07] [ 1.35174742e-07 7.97824415e-08 1.53151480e-07] [-1.36680992e-07 7.71735399e-08 1.53151480e-07] [-1.36680992e-07 -7.71735399e-08 -1.53151480e-07] [ 1.50625004e-09 1.56955981e-07 -1.53151480e-07] [ 1.35174742e-07 -7.97824415e-08 -1.53151480e-07] [ 1.50625004e-09 -1.56955981e-07 1.53151480e-07] [ 1.35174742e-07 7.97824415e-08 1.53151480e-07] [-1.36680992e-07 7.71735399e-08 1.53151480e-07] [-1.36680992e-07 -7.71735399e-08 -1.53151480e-07] [ 1.50625004e-09 1.56955981e-07 -1.53151480e-07] [ 1.35174742e-07 -7.97824415e-08 -1.53151480e-07] [ 1.50625004e-09 -1.56955981e-07 1.53151480e-07] [ 1.35174742e-07 7.97824415e-08 1.53151480e-07] [-1.36680992e-07 7.71735399e-08 1.53151480e-07] [-1.36680992e-07 -7.71735399e-08 -1.53151480e-07] [ 1.50625004e-09 1.56955981e-07 -1.53151480e-07] [ 1.35174742e-07 -7.97824415e-08 -1.53151480e-07] [-1.50625004e-09 1.56955981e-07 -1.53151480e-07] [-1.35174742e-07 -7.97824415e-08 -1.53151480e-07] [ 1.36680992e-07 -7.71735399e-08 -1.53151480e-07] [ 1.36680992e-07 7.71735399e-08 1.53151480e-07] [-1.50625004e-09 -1.56955981e-07 1.53151480e-07] [-1.35174742e-07 7.97824415e-08 1.53151480e-07] [-1.50625004e-09 1.56955981e-07 -1.53151480e-07] [-1.35174742e-07 -7.97824415e-08 -1.53151480e-07] [ 1.36680992e-07 -7.71735399e-08 -1.53151480e-07] [ 1.36680992e-07 7.71735399e-08 1.53151480e-07] [-1.50625004e-09 -1.56955981e-07 1.53151480e-07] [-1.35174742e-07 7.97824415e-08 1.53151480e-07] [-1.50625004e-09 1.56955981e-07 -1.53151480e-07] [-1.35174742e-07 -7.97824415e-08 -1.53151480e-07] [ 1.36680992e-07 -7.71735399e-08 -1.53151480e-07] [ 1.36680992e-07 7.71735399e-08 1.53151480e-07] [-1.50625004e-09 -1.56955981e-07 1.53151480e-07] [-1.35174742e-07 7.97824415e-08 1.53151480e-07]] stress = [-1.05779451e-09 -1.05779451e-09 8.27556057e-10 2.54472479e-25 2.91199263e-25 3.72859307e-25] energy per atom = -13.383024020111225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0