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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 11:36:11 -692.655457 3.6905 BFGS: 1 11:36:12 -697.690597 1.0186 BFGS: 2 11:36:12 -698.202318 0.6321 BFGS: 3 11:36:12 -698.564751 0.6273 BFGS: 4 11:36:12 -698.661716 0.6250 BFGS: 5 11:36:12 -698.734904 0.6173 BFGS: 6 11:36:12 -698.857314 0.5820 BFGS: 7 11:36:12 -698.963977 0.5327 BFGS: 8 11:36:13 -699.056546 0.4743 BFGS: 9 11:36:13 -699.126732 0.4104 BFGS: 10 11:36:13 -699.164674 0.3450 BFGS: 11 11:36:13 -699.172243 0.3353 BFGS: 12 11:36:13 -699.180740 0.3333 BFGS: 13 11:36:13 -699.188775 0.3358 BFGS: 14 11:36:13 -699.203678 0.3391 BFGS: 15 11:36:14 -699.217825 0.3391 BFGS: 16 11:36:14 -699.232641 0.3369 BFGS: 17 11:36:14 -699.248130 0.3334 BFGS: 18 11:36:14 -699.264151 0.3291 BFGS: 19 11:36:14 -699.280569 0.3242 BFGS: 20 11:36:14 -699.297272 0.3188 BFGS: 21 11:36:14 -699.314165 0.3132 BFGS: 22 11:36:15 -699.331164 0.3072 BFGS: 23 11:36:15 -699.348193 0.3011 BFGS: 24 11:36:15 -699.365185 0.2947 BFGS: 25 11:36:15 -699.382078 0.2883 BFGS: 26 11:36:15 -699.398817 0.2816 BFGS: 27 11:36:15 -699.415352 0.2749 BFGS: 28 11:36:15 -699.431637 0.2681 BFGS: 29 11:36:16 -699.447632 0.2612 BFGS: 30 11:36:16 -699.463304 0.2543 BFGS: 31 11:36:16 -699.478621 0.2473 BFGS: 32 11:36:16 -699.493557 0.2402 BFGS: 33 11:36:16 -699.508090 0.2331 BFGS: 34 11:36:16 -699.522198 0.2260 BFGS: 35 11:36:17 -699.535867 0.2188 BFGS: 36 11:36:17 -699.549081 0.2117 BFGS: 37 11:36:17 -699.561828 0.2045 BFGS: 38 11:36:17 -699.574099 0.1972 BFGS: 39 11:36:17 -699.585884 0.1900 BFGS: 40 11:36:17 -699.597177 0.1828 BFGS: 41 11:36:17 -699.607971 0.1755 BFGS: 42 11:36:18 -699.618261 0.1683 BFGS: 43 11:36:18 -699.628042 0.1610 BFGS: 44 11:36:18 -699.637312 0.1537 BFGS: 45 11:36:18 -699.646068 0.1464 BFGS: 46 11:36:19 -699.654306 0.1392 BFGS: 47 11:36:19 -699.662026 0.1319 BFGS: 48 11:36:19 -699.669226 0.1246 BFGS: 49 11:36:19 -699.675904 0.1173 BFGS: 50 11:36:19 -699.682061 0.1101 BFGS: 51 11:36:20 -699.687697 0.1028 BFGS: 52 11:36:20 -699.692811 0.0955 BFGS: 53 11:36:20 -699.697403 0.0883 BFGS: 54 11:36:20 -699.701477 0.0810 BFGS: 55 11:36:20 -699.705032 0.0738 BFGS: 56 11:36:20 -699.708072 0.0665 BFGS: 57 11:36:21 -699.710601 0.0593 BFGS: 58 11:36:21 -699.712625 0.0521 BFGS: 59 11:36:21 -699.714152 0.0502 BFGS: 60 11:36:21 -699.715199 0.0523 BFGS: 61 11:36:22 -699.715798 0.0545 BFGS: 62 11:36:22 -699.716036 0.0559 BFGS: 63 11:36:22 -699.716256 0.0566 BFGS: 64 11:36:22 -699.717141 0.0584 BFGS: 65 11:36:23 -699.718497 0.0598 BFGS: 66 11:36:23 -699.720476 0.0610 BFGS: 67 11:36:23 -699.723109 0.0618 BFGS: 68 11:36:23 -699.726364 0.0624 BFGS: 69 11:36:24 -699.730187 0.0627 BFGS: 70 11:36:24 -699.734508 0.0627 BFGS: 71 11:36:24 -699.739252 0.0624 BFGS: 72 11:36:25 -699.744343 0.0620 BFGS: 73 11:36:25 -699.749437 0.0613 BFGS: 74 11:36:25 -699.754446 0.0605 BFGS: 75 11:36:25 -699.759372 0.0596 BFGS: 76 11:36:26 -699.764216 0.0586 BFGS: 77 11:36:26 -699.768977 0.0575 BFGS: 78 11:36:26 -699.773652 0.0564 BFGS: 79 11:36:27 -699.778236 0.0551 BFGS: 80 11:36:27 -699.782726 0.0556 BFGS: 81 11:36:27 -699.787117 0.0559 BFGS: 82 11:36:28 -699.791406 0.0560 BFGS: 83 11:36:28 -699.795588 0.0559 BFGS: 84 11:36:28 -699.799657 0.0556 BFGS: 85 11:36:29 -699.803611 0.0550 BFGS: 86 11:36:29 -699.807443 0.0543 BFGS: 87 11:36:29 -699.811149 0.0534 BFGS: 88 11:36:29 -699.814725 0.0523 BFGS: 89 11:36:29 -699.818165 0.0511 BFGS: 90 11:36:30 -699.821464 0.0497 BFGS: 91 11:36:30 -699.824619 0.0482 BFGS: 92 11:36:30 -699.827623 0.0465 BFGS: 93 11:36:30 -699.830472 0.0446 BFGS: 94 11:36:31 -699.833161 0.0426 BFGS: 95 11:36:31 -699.835684 0.0405 BFGS: 96 11:36:31 -699.838037 0.0382 BFGS: 97 11:36:32 -699.840213 0.0358 BFGS: 98 11:36:32 -699.842208 0.0333 BFGS: 99 11:36:32 -699.844016 0.0306 BFGS: 100 11:36:32 -699.845630 0.0277 BFGS: 101 11:36:32 -699.847045 0.0247 BFGS: 102 11:36:33 -699.848253 0.0216 BFGS: 103 11:36:33 -699.849247 0.0182 BFGS: 104 11:36:33 -699.850019 0.0146 BFGS: 105 11:36:33 -699.850557 0.0106 BFGS: 106 11:36:34 -699.850847 0.0062 BFGS: 107 11:36:34 -699.850900 0.0038 BFGS: 108 11:36:34 -699.850925 0.0027 BFGS: 109 11:36:35 -699.850977 0.0015 BFGS: 110 11:36:35 -699.850991 0.0007 BFGS: 111 11:36:35 -699.850993 0.0004 BFGS: 112 11:36:35 -699.850993 0.0003 BFGS: 113 11:36:35 -699.850993 0.0002 BFGS: 114 11:36:35 -699.850993 0.0001 BFGS: 115 11:36:36 -699.850993 0.0000 BFGS: 116 11:36:36 -699.850993 0.0000 BFGS: 117 11:36:36 -699.850993 0.0000 BFGS: 118 11:36:36 -699.850993 0.0000 BFGS: 119 11:36:36 -699.850993 0.0000 BFGS: 120 11:36:37 -699.850993 0.0000 BFGS: 121 11:36:37 -699.850993 0.0000 BFGS: 122 11:36:37 -699.850993 0.0000 BFGS: 123 11:36:37 -699.850993 0.0000 Minimization converged after 123 steps. Maximum force component: 7.585573195042126e-09 eV/Angstrom Maximum stress component: 1.0449060891069734e-10 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 1.16187734e-32 6.95510269e-32] [4.46187404e-16 5.00000000e-01 4.15707287e-32] [5.00000000e-01 5.00000000e-01 5.75594706e-32] [2.78867127e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.00200403e-31 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] [7.43333754e-01 1.85900375e-31 2.50000000e-01] [7.25054531e-16 7.43333754e-01 2.50000000e-01] [2.56666246e-01 2.56666246e-01 2.50000000e-01] [4.10000420e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.66670871e-02 5.83333333e-01] [9.23332913e-01 5.89999580e-01 5.83333333e-01] [7.66670871e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.10000420e-01 9.16666667e-01] [5.89999580e-01 9.23332913e-01 9.16666667e-01] [2.56666246e-01 9.15201844e-31 7.50000000e-01] [1.00000000e+00 2.56666246e-01 7.50000000e-01] [7.43333754e-01 7.43333754e-01 7.50000000e-01] [9.23332913e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.89999580e-01 8.33333333e-02] [4.10000420e-01 7.66670871e-02 8.33333333e-02] [5.89999580e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.23332913e-01 4.16666667e-01] [7.66670871e-02 4.10000420e-01 4.16666667e-01] [4.66329688e-01 5.98726470e-01 2.77503155e-01] [4.01273530e-01 8.67603218e-01 2.77503155e-01] [1.32396782e-01 5.33670312e-01 2.77503155e-01] [5.98726470e-01 4.66329688e-01 2.22496845e-01] [8.67603218e-01 4.01273530e-01 2.22496845e-01] [5.33670312e-01 1.32396782e-01 2.22496845e-01] [1.32996355e-01 9.32059803e-01 6.10836488e-01] [6.79401966e-02 2.00936552e-01 6.10836488e-01] [7.99063448e-01 8.67003645e-01 6.10836488e-01] [2.65393137e-01 7.99663022e-01 5.55830179e-01] [5.34269885e-01 7.34606863e-01 5.55830179e-01] [2.00336978e-01 4.65730115e-01 5.55830179e-01] [7.99663022e-01 2.65393137e-01 9.44169821e-01] [7.34606863e-01 5.34269885e-01 9.44169821e-01] [4.65730115e-01 2.00336978e-01 9.44169821e-01] [9.32059803e-01 1.32996355e-01 8.89163512e-01] [2.00936552e-01 6.79401966e-02 8.89163512e-01] [8.67003645e-01 7.99063448e-01 8.89163512e-01] [5.33670312e-01 4.01273530e-01 7.22496845e-01] [5.98726470e-01 1.32396782e-01 7.22496845e-01] [8.67603218e-01 4.66329688e-01 7.22496845e-01] [4.01273530e-01 5.33670312e-01 7.77503155e-01] [1.32396782e-01 5.98726470e-01 7.77503155e-01] [4.66329688e-01 8.67603218e-01 7.77503155e-01] [2.00336978e-01 7.34606863e-01 5.58301787e-02] [2.65393137e-01 4.65730115e-01 5.58301787e-02] [5.34269885e-01 7.99663022e-01 5.58301787e-02] [6.79401966e-02 8.67003645e-01 1.10836488e-01] [7.99063448e-01 9.32059803e-01 1.10836488e-01] [1.32996355e-01 2.00936552e-01 1.10836488e-01] [8.67003645e-01 6.79401966e-02 3.89163512e-01] [9.32059803e-01 7.99063448e-01 3.89163512e-01] [2.00936552e-01 1.32996355e-01 3.89163512e-01] [7.34606863e-01 2.00336978e-01 4.44169821e-01] [4.65730115e-01 2.65393137e-01 4.44169821e-01] [7.99663022e-01 5.34269885e-01 4.44169821e-01] [5.89152472e-01 8.35493410e-01 2.83920635e-01] [1.64506590e-01 7.53659062e-01 2.83920635e-01] [2.46340938e-01 4.10847528e-01 2.83920635e-01] [8.35493410e-01 5.89152472e-01 2.16079365e-01] [7.53659062e-01 1.64506590e-01 2.16079365e-01] [4.10847528e-01 2.46340938e-01 2.16079365e-01] [2.55819139e-01 1.68826744e-01 6.17253968e-01] [8.31173256e-01 8.69923952e-02 6.17253968e-01] [9.13007605e-01 7.44180861e-01 6.17253968e-01] [5.02160077e-01 9.22485806e-01 5.49412698e-01] [4.20325729e-01 4.97839923e-01 5.49412698e-01] [7.75141944e-02 5.79674271e-01 5.49412698e-01] [9.22485806e-01 5.02160077e-01 9.50587302e-01] [4.97839923e-01 4.20325729e-01 9.50587302e-01] [5.79674271e-01 7.75141944e-02 9.50587302e-01] [1.68826744e-01 2.55819139e-01 8.82746032e-01] [8.69923952e-02 8.31173256e-01 8.82746032e-01] [7.44180861e-01 9.13007605e-01 8.82746032e-01] [4.10847528e-01 1.64506590e-01 7.16079365e-01] [8.35493410e-01 2.46340938e-01 7.16079365e-01] [7.53659062e-01 5.89152472e-01 7.16079365e-01] [1.64506590e-01 4.10847528e-01 7.83920635e-01] [2.46340938e-01 8.35493410e-01 7.83920635e-01] [5.89152472e-01 7.53659062e-01 7.83920635e-01] [7.75141944e-02 4.97839923e-01 4.94126982e-02] [5.02160077e-01 5.79674271e-01 4.94126982e-02] [4.20325729e-01 9.22485806e-01 4.94126982e-02] [8.31173256e-01 7.44180861e-01 1.17253968e-01] [9.13007605e-01 1.68826744e-01 1.17253968e-01] [2.55819139e-01 8.69923952e-02 1.17253968e-01] [7.44180861e-01 8.31173256e-01 3.82746032e-01] [1.68826744e-01 9.13007605e-01 3.82746032e-01] [8.69923952e-02 2.55819139e-01 3.82746032e-01] [4.97839923e-01 7.75141944e-02 4.50587302e-01] [5.79674271e-01 5.02160077e-01 4.50587302e-01] [9.22485806e-01 4.20325729e-01 4.50587302e-01]] cellpar = Cell([[7.962380042161832, 1.5185615305580473e-17, 2.7532850105686274e-16], [-3.981190021080914, 6.895623391098351, 5.568772351573248e-16], [8.772231060275001e-17, 2.8174281628373422e-15, 30.8365768392784]]) forces = [[ 6.97912259e-31 3.62645847e-30 4.73001082e-30] [-2.44269291e-30 6.04409746e-31 -8.78430580e-30] [ 1.04686839e-30 -1.20881949e-30 8.10858997e-30] [ 7.67703485e-30 1.20881949e-30 2.70286332e-30] [ 1.91925871e-30 -3.62645847e-30 5.40572665e-30] [-1.91925871e-30 9.06614618e-31 2.70286332e-30] [ 3.83851742e-30 -9.06614618e-30 2.70286332e-30] [-6.97912259e-30 -1.33103758e-47 -2.41328767e-46] [ 1.04686839e-30 -1.35992193e-30 -3.71643707e-30] [-6.97912259e-31 -2.41763898e-30 -8.78430580e-30] [-1.83201968e-30 3.32425360e-30 -8.10858997e-30] [ 1.57030258e-30 9.06614618e-31 -1.35143166e-30] [ 6.97912259e-31 3.62645847e-30 5.40572665e-30] [-2.44269291e-30 6.04409746e-31 -1.08114533e-29] [ 1.04686839e-30 -1.20881949e-30 8.10858997e-30] [ 7.67703485e-30 1.20881949e-30 2.70286332e-30] [ 1.91925871e-30 -3.62645847e-30 5.40572665e-30] [-1.91925871e-30 9.06614618e-31 2.70286332e-30] [ 1.04145534e-09 1.99106805e-27 3.60107878e-26] [-5.20727672e-10 9.01926785e-10 7.28226627e-26] [-5.20727672e-10 -9.01926785e-10 -1.08838181e-25] [ 1.04145534e-09 1.98200191e-27 3.60062267e-26] [-5.20727672e-10 9.01926785e-10 7.28358391e-26] [-5.20727672e-10 -9.01926785e-10 -1.08846627e-25] [ 1.04145534e-09 1.98865042e-27 3.60134907e-26] [-5.20727672e-10 9.01926785e-10 7.28257034e-26] [-5.20727672e-10 -9.01926785e-10 -1.08835140e-25] [-1.04145534e-09 -1.98441955e-27 -3.60080850e-26] [ 5.20727672e-10 -9.01926785e-10 -7.28243520e-26] [ 5.20727672e-10 9.01926785e-10 1.08844600e-25] [-1.04145534e-09 -1.98623278e-27 -3.60188964e-26] [ 5.20727672e-10 -9.01926785e-10 -7.28243520e-26] [ 5.20727672e-10 9.01926785e-10 1.08841897e-25] [-1.04145534e-09 -1.98260632e-27 -3.60134907e-26] [ 5.20727672e-10 -9.01926785e-10 -7.28366838e-26] [ 5.20727672e-10 9.01926785e-10 1.08847303e-25] [-2.87444427e-09 1.98413509e-09 -4.42204189e-09] [-2.81089259e-10 -3.48140931e-09 -4.42204189e-09] [ 3.15553353e-09 1.49727421e-09 -4.42204189e-09] [ 3.15553353e-09 -1.49727421e-09 4.42204189e-09] [-2.87444427e-09 -1.98413509e-09 4.42204189e-09] [-2.81089259e-10 3.48140931e-09 4.42204189e-09] [-2.87444427e-09 1.98413509e-09 -4.42204189e-09] [-2.81089259e-10 -3.48140931e-09 -4.42204189e-09] [ 3.15553353e-09 1.49727421e-09 -4.42204189e-09] [ 3.15553353e-09 -1.49727421e-09 4.42204189e-09] [-2.87444427e-09 -1.98413509e-09 4.42204189e-09] [-2.81089259e-10 3.48140931e-09 4.42204189e-09] [-2.87444427e-09 1.98413509e-09 -4.42204189e-09] [-2.81089259e-10 -3.48140931e-09 -4.42204189e-09] [ 3.15553353e-09 1.49727421e-09 -4.42204189e-09] [ 3.15553353e-09 -1.49727421e-09 4.42204189e-09] [-2.87444427e-09 -1.98413509e-09 4.42204189e-09] [-2.81089259e-10 3.48140931e-09 4.42204189e-09] [ 2.87444427e-09 -1.98413509e-09 4.42204189e-09] [ 2.81089259e-10 3.48140931e-09 4.42204189e-09] [-3.15553353e-09 -1.49727421e-09 4.42204189e-09] [-3.15553353e-09 1.49727421e-09 -4.42204189e-09] [ 2.87444427e-09 1.98413509e-09 -4.42204189e-09] [ 2.81089259e-10 -3.48140931e-09 -4.42204189e-09] [ 2.87444427e-09 -1.98413509e-09 4.42204189e-09] [ 2.81089259e-10 3.48140931e-09 4.42204189e-09] [-3.15553353e-09 -1.49727421e-09 4.42204189e-09] [-3.15553353e-09 1.49727421e-09 -4.42204189e-09] [ 2.87444427e-09 1.98413509e-09 -4.42204189e-09] [ 2.81089259e-10 -3.48140931e-09 -4.42204189e-09] [ 2.87444427e-09 -1.98413509e-09 4.42204189e-09] [ 2.81089259e-10 3.48140931e-09 4.42204189e-09] [-3.15553353e-09 -1.49727421e-09 4.42204189e-09] [-3.15553353e-09 1.49727421e-09 -4.42204189e-09] [ 2.87444427e-09 1.98413509e-09 -4.42204189e-09] [ 2.81089259e-10 -3.48140931e-09 -4.42204189e-09] [-1.85897417e-09 -3.62385390e-09 7.58557320e-09] [ 4.06783662e-09 2.02008090e-10 7.58557320e-09] [-2.20886245e-09 3.42184581e-09 7.58557320e-09] [-2.20886245e-09 -3.42184581e-09 -7.58557320e-09] [-1.85897417e-09 3.62385390e-09 -7.58557320e-09] [ 4.06783662e-09 -2.02008090e-10 -7.58557320e-09] [-1.85897417e-09 -3.62385390e-09 7.58557320e-09] [ 4.06783662e-09 2.02008090e-10 7.58557320e-09] [-2.20886245e-09 3.42184581e-09 7.58557320e-09] [-2.20886245e-09 -3.42184581e-09 -7.58557320e-09] [-1.85897417e-09 3.62385390e-09 -7.58557320e-09] [ 4.06783662e-09 -2.02008090e-10 -7.58557320e-09] [-1.85897417e-09 -3.62385390e-09 7.58557320e-09] [ 4.06783662e-09 2.02008090e-10 7.58557320e-09] [-2.20886245e-09 3.42184581e-09 7.58557320e-09] [-2.20886245e-09 -3.42184581e-09 -7.58557320e-09] [-1.85897417e-09 3.62385390e-09 -7.58557320e-09] [ 4.06783662e-09 -2.02008090e-10 -7.58557320e-09] [ 1.85897417e-09 3.62385390e-09 -7.58557320e-09] [-4.06783662e-09 -2.02008090e-10 -7.58557320e-09] [ 2.20886245e-09 -3.42184581e-09 -7.58557320e-09] [ 2.20886245e-09 3.42184581e-09 7.58557320e-09] [ 1.85897417e-09 -3.62385390e-09 7.58557320e-09] [-4.06783662e-09 2.02008090e-10 7.58557320e-09] [ 1.85897417e-09 3.62385390e-09 -7.58557320e-09] [-4.06783662e-09 -2.02008090e-10 -7.58557320e-09] [ 2.20886245e-09 -3.42184581e-09 -7.58557320e-09] [ 2.20886245e-09 3.42184581e-09 7.58557320e-09] [ 1.85897417e-09 -3.62385390e-09 7.58557320e-09] [-4.06783662e-09 2.02008090e-10 7.58557320e-09] [ 1.85897417e-09 3.62385390e-09 -7.58557320e-09] [-4.06783662e-09 -2.02008090e-10 -7.58557320e-09] [ 2.20886245e-09 -3.42184581e-09 -7.58557320e-09] [ 2.20886245e-09 3.42184581e-09 7.58557320e-09] [ 1.85897417e-09 -3.62385390e-09 7.58557320e-09] [-4.06783662e-09 2.02008090e-10 7.58557320e-09]] stress = [ 1.04490609e-10 1.04490609e-10 8.34096594e-11 -1.24142148e-26 -1.26444056e-27 5.50943514e-26] energy per atom = -6.480101789961228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0