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 15:33:33 -1439.490671 2.963563 BFGS: 1 15:33:33 -1443.814929 1.240053 BFGS: 2 15:33:33 -1444.725574 0.338818 BFGS: 3 15:33:33 -1444.825485 0.287174 BFGS: 4 15:33:33 -1444.960792 0.306702 BFGS: 5 15:33:33 -1445.007887 0.307003 BFGS: 6 15:33:33 -1445.034675 0.297519 BFGS: 7 15:33:33 -1445.041784 0.290380 BFGS: 8 15:33:33 -1445.047549 0.282619 BFGS: 9 15:33:34 -1445.052733 0.274069 BFGS: 10 15:33:34 -1445.058784 0.261504 BFGS: 11 15:33:34 -1445.066415 0.242765 BFGS: 12 15:33:34 -1445.076055 0.220654 BFGS: 13 15:33:35 -1445.085701 0.199666 BFGS: 14 15:33:35 -1445.095161 0.180408 BFGS: 15 15:33:36 -1445.104439 0.163126 BFGS: 16 15:33:36 -1445.113574 0.147683 BFGS: 17 15:33:38 -1445.119912 0.133833 BFGS: 18 15:33:39 -1445.126266 0.121402 BFGS: 19 15:33:40 -1445.135848 0.109925 BFGS: 20 15:33:40 -1445.145394 0.102831 BFGS: 21 15:33:41 -1445.154595 0.098715 BFGS: 22 15:33:41 -1445.163897 0.093420 BFGS: 23 15:33:42 -1445.172565 0.087042 BFGS: 24 15:33:42 -1445.180789 0.079645 BFGS: 25 15:33:43 -1445.188230 0.071292 BFGS: 26 15:33:43 -1445.191847 0.061968 BFGS: 27 15:33:44 -1445.197856 0.051844 BFGS: 28 15:33:44 -1445.202834 0.041072 BFGS: 29 15:33:45 -1445.203408 0.043225 BFGS: 30 15:33:46 -1445.162884 0.049549 BFGS: 31 15:33:46 -1445.164104 0.056361 BFGS: 32 15:33:46 -1445.164336 0.056924 BFGS: 33 15:33:47 -1445.165110 0.057304 BFGS: 34 15:33:47 -1445.172080 0.056303 BFGS: 35 15:33:47 -1445.172992 0.053331 BFGS: 36 15:33:48 -1445.214844 0.058559 BFGS: 37 15:33:49 -1445.217803 0.068309 BFGS: 38 15:33:49 -1445.221846 0.074571 BFGS: 39 15:33:49 -1445.186364 0.080222 BFGS: 40 15:33:50 -1445.194364 0.082648 BFGS: 41 15:33:50 -1445.199536 0.084194 BFGS: 42 15:33:50 -1445.205008 0.084954 BFGS: 43 15:33:50 -1445.210631 0.085070 BFGS: 44 15:33:51 -1445.216119 0.084667 BFGS: 45 15:33:51 -1445.221265 0.083876 BFGS: 46 15:33:52 -1445.226244 0.082781 BFGS: 47 15:33:53 -1445.231176 0.081447 BFGS: 48 15:33:55 -1445.235797 0.079924 BFGS: 49 15:33:56 -1445.240571 0.078243 BFGS: 50 15:33:56 -1445.244947 0.076439 BFGS: 51 15:33:57 -1445.248709 0.074540 BFGS: 52 15:33:57 -1445.252455 0.072560 BFGS: 53 15:33:58 -1445.256650 0.070501 BFGS: 54 15:33:59 -1445.260556 0.068387 BFGS: 55 15:34:00 -1445.263903 0.066234 BFGS: 56 15:34:01 -1445.267666 0.064032 BFGS: 57 15:34:02 -1445.268098 0.061912 BFGS: 58 15:34:04 -1445.271488 0.059612 BFGS: 59 15:34:05 -1445.274734 0.057315 BFGS: 60 15:34:06 -1445.290734 0.055007 BFGS: 61 15:34:07 -1445.293796 0.052838 BFGS: 62 15:34:08 -1445.296767 0.050596 BFGS: 63 15:34:09 -1445.296369 0.048432 BFGS: 64 15:34:10 -1445.299244 0.046093 BFGS: 65 15:34:11 -1445.301797 0.043758 BFGS: 66 15:34:12 -1445.304196 0.041416 BFGS: 67 15:34:13 -1445.306254 0.039070 BFGS: 68 15:34:14 -1445.333590 0.036582 BFGS: 69 15:34:15 -1445.335634 0.034385 BFGS: 70 15:34:16 -1445.334251 0.032303 BFGS: 71 15:34:17 -1445.335994 0.030006 BFGS: 72 15:34:18 -1445.337807 0.027692 BFGS: 73 15:34:19 -1445.339313 0.025361 BFGS: 74 15:34:19 -1445.340746 0.023014 BFGS: 75 15:34:20 -1445.342033 0.020656 BFGS: 76 15:34:21 -1445.346273 0.018266 BFGS: 77 15:34:22 -1445.347295 0.015916 BFGS: 78 15:34:23 -1445.360582 0.013421 BFGS: 79 15:34:24 -1445.361276 0.011137 BFGS: 80 15:34:25 -1445.364964 0.008821 BFGS: 81 15:34:26 -1445.365851 0.006506 BFGS: 82 15:34:27 -1445.366279 0.004215 BFGS: 83 15:34:28 -1445.366482 0.001901 BFGS: 84 15:34:30 -1445.366582 0.000182 BFGS: 85 15:34:30 -1445.366579 0.000122 BFGS: 86 15:34:31 -1445.366569 0.000039 BFGS: 87 15:34:33 -1445.366585 0.000020 BFGS: 88 15:34:34 -1445.366614 0.000002 BFGS: 89 15:34:35 -1445.366598 0.000001 BFGS: 90 15:34:36 -1445.366595 0.000001 BFGS: 91 15:34:37 -1445.366598 0.000000 BFGS: 92 15:34:38 -1445.366597 0.000000 BFGS: 93 15:34:38 -1445.366605 0.000000 BFGS: 94 15:34:40 -1445.366596 0.000000 BFGS: 95 15:34:41 -1445.366595 0.000000 BFGS: 96 15:34:42 -1445.366590 0.000001 BFGS: 97 15:34:43 -1445.366591 0.000000 BFGS: 98 15:34:43 -1445.366605 0.000000 BFGS: 99 15:34:44 -1445.366604 0.000000 BFGS: 100 15:34:45 -1445.366591 0.000000 BFGS: 101 15:34:46 -1445.366594 0.000000 BFGS: 102 15:34:47 -1445.366592 0.000000 BFGS: 103 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BFGS: 9981 16:11:24 -1445.366594 0.000000 BFGS: 9982 16:11:24 -1445.366601 0.000000 BFGS: 9983 16:11:25 -1445.366592 0.000000 BFGS: 9984 16:11:25 -1445.366604 0.000000 BFGS: 9985 16:11:25 -1445.366591 0.000000 BFGS: 9986 16:11:25 -1445.366594 0.000000 BFGS: 9987 16:11:26 -1445.366602 0.000000 BFGS: 9988 16:11:26 -1445.366592 0.000000 BFGS: 9989 16:11:26 -1445.366604 0.000000 BFGS: 9990 16:11:26 -1445.366591 0.000000 BFGS: 9991 16:11:26 -1445.366594 0.000000 BFGS: 9992 16:11:27 -1445.366601 0.000000 BFGS: 9993 16:11:27 -1445.366594 0.000000 BFGS: 9994 16:11:27 -1445.366601 0.000000 BFGS: 9995 16:11:27 -1445.366592 0.000000 BFGS: 9996 16:11:28 -1445.366604 0.000000 BFGS: 9997 16:11:28 -1445.366591 0.000000 BFGS: 9998 16:11:28 -1445.366594 0.000000 BFGS: 9999 16:11:28 -1445.366601 0.000000 BFGS: 10000 16:11:29 -1445.366594 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5695604960771227e-07 eV/Angstrom Maximum stress component: 1.057792631976414e-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 0.00000000e+00 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] [9.52282436e-16 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([[7.927812466737276, 2.6191140923551014e-17, 2.723398275929735e-16], [-3.963906233368636, 6.865686992633456, 5.536162447494316e-16], [8.853648948827437e-17, 2.8191916895948565e-15, 30.509525150778757]]) forces = [[-1.33417415e-28 7.70285804e-29 -8.55742991e-28] [-5.55905895e-29 -3.85142902e-29 -1.11246589e-27] [-1.55653651e-28 2.31085741e-28 -8.55742991e-28] [ 5.55905895e-29 1.15542871e-28 1.45476309e-27] [ 2.22362358e-29 7.91472436e-44 8.55742991e-28] [-2.22362358e-29 9.62857254e-29 8.55742991e-28] [-2.22362358e-28 7.70285804e-29 5.99020094e-28] [ 2.25141887e-28 -2.40714314e-29 3.98455330e-28] [ 2.22362358e-29 7.70285804e-29 2.99510047e-28] [-4.44724716e-29 -3.85142902e-29 -1.36918879e-27] [ 6.67087074e-29 3.85142902e-29 -5.13445795e-28] [ 2.89071065e-28 -1.48597513e-44 -1.71148598e-28] [-1.77889886e-28 1.54057161e-28 -1.02689159e-27] [-1.55653651e-28 -3.85142902e-29 -1.02689159e-27] [-1.33417415e-28 2.31085741e-28 -6.84594393e-28] [ 8.89449432e-29 1.54057161e-28 1.36918879e-27] [ 2.97996694e-45 9.48885380e-44 1.02689159e-27] [-4.44724716e-29 7.70285804e-29 6.84594393e-28] [ 2.27361227e-08 3.03639837e-23 -1.78681271e-22] [-1.13680614e-08 1.96900598e-08 7.19436963e-22] [-1.13680614e-08 -1.96900598e-08 -4.51024536e-22] [ 2.27361227e-08 -7.05989172e-23 9.05121979e-23] [-1.13680614e-08 1.96900598e-08 9.13188688e-23] [-1.13680614e-08 -1.96900598e-08 1.77093558e-22] [ 2.27361227e-08 3.03639837e-23 8.08361448e-22] [-1.13680614e-08 1.96900598e-08 -4.47068069e-22] [-1.13680614e-08 -1.96900598e-08 2.66824715e-22] [-2.27361227e-08 4.03100469e-23 -2.69974510e-22] [ 1.13680614e-08 -1.96900598e-08 -4.50243494e-22] [ 1.13680614e-08 1.96900598e-08 5.40755692e-22] [-2.27361227e-08 5.04063370e-23 1.78681271e-22] [ 1.13680614e-08 -1.96900598e-08 -8.98899275e-22] [ 1.13680614e-08 1.96900598e-08 4.51024536e-22] [-2.27361227e-08 5.04063370e-23 6.27337052e-22] [ 1.13680614e-08 -1.96900598e-08 -8.09168119e-22] [ 1.13680614e-08 1.96900598e-08 8.09949161e-22] [ 1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [-7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 1.61118278e-08 3.70712158e-10 1.82397951e-08] [-7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [-7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 1.61118278e-08 3.70712158e-10 1.82397951e-08] [-7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [-7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 1.61118278e-08 3.70712158e-10 1.82397951e-08] [-7.73486776e-09 -1.41386083e-08 1.82397951e-08] [-1.61118278e-08 3.70712158e-10 1.82397951e-08] [ 7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [ 7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-1.61118278e-08 3.70712158e-10 1.82397951e-08] [ 7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [ 7.73486776e-09 1.41386083e-08 -1.82397951e-08] [-1.61118278e-08 3.70712158e-10 1.82397951e-08] [ 7.73486776e-09 -1.41386083e-08 1.82397951e-08] [ 8.37696005e-09 1.37678961e-08 1.82397951e-08] [ 8.37696005e-09 -1.37678961e-08 -1.82397951e-08] [-1.61118278e-08 -3.70712158e-10 -1.82397951e-08] [ 7.73486776e-09 1.41386083e-08 -1.82397951e-08] [ 1.50629837e-09 -1.56956050e-07 1.53151646e-07] [ 1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.50629837e-09 1.56956050e-07 -1.53151646e-07] [ 1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.50629837e-09 -1.56956050e-07 1.53151646e-07] [ 1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.50629837e-09 1.56956050e-07 -1.53151646e-07] [ 1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.50629837e-09 -1.56956050e-07 1.53151646e-07] [ 1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.50629837e-09 1.56956050e-07 -1.53151646e-07] [ 1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [-1.50629837e-09 1.56956050e-07 -1.53151646e-07] [-1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.50629837e-09 -1.56956050e-07 1.53151646e-07] [-1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.50629837e-09 1.56956050e-07 -1.53151646e-07] [-1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.50629837e-09 -1.56956050e-07 1.53151646e-07] [-1.35174777e-07 7.97825175e-08 1.53151646e-07] [-1.50629837e-09 1.56956050e-07 -1.53151646e-07] [-1.35174777e-07 -7.97825175e-08 -1.53151646e-07] [ 1.36681075e-07 -7.71735321e-08 -1.53151646e-07] [ 1.36681075e-07 7.71735321e-08 1.53151646e-07] [-1.50629837e-09 -1.56956050e-07 1.53151646e-07] [-1.35174777e-07 7.97825175e-08 1.53151646e-07]] stress = [-1.05779263e-09 -1.05779263e-09 8.27559437e-10 -8.25042380e-26 -2.92461169e-25 3.19892483e-25] energy per atom = -13.383024020111204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0