element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 15:22:28 -602.524335 5.273569 BFGS: 1 15:22:28 -611.659810 3.811511 BFGS: 2 15:22:28 -617.066343 2.973635 BFGS: 3 15:22:28 -620.029822 1.962433 BFGS: 4 15:22:28 -621.498572 1.037273 BFGS: 5 15:22:28 -621.978121 1.069685 BFGS: 6 15:22:28 -622.181949 1.036545 BFGS: 7 15:22:28 -622.470966 0.938343 BFGS: 8 15:22:28 -622.688865 0.861513 BFGS: 9 15:22:28 -622.844690 0.801683 BFGS: 10 15:22:28 -622.977308 0.758282 BFGS: 11 15:22:28 -623.104568 0.727696 BFGS: 12 15:22:28 -623.230656 0.705732 BFGS: 13 15:22:29 -623.355435 0.690331 BFGS: 14 15:22:29 -623.477822 0.679255 BFGS: 15 15:22:29 -623.596925 0.671338 BFGS: 16 15:22:29 -623.712376 0.665161 BFGS: 17 15:22:29 -623.823691 0.660165 BFGS: 18 15:22:29 -623.930965 0.655780 BFGS: 19 15:22:29 -624.034385 0.651696 BFGS: 20 15:22:29 -624.134185 0.647457 BFGS: 21 15:22:29 -624.230615 0.642942 BFGS: 22 15:22:29 -624.323903 0.637931 BFGS: 23 15:22:29 -624.414249 0.632386 BFGS: 24 15:22:29 -624.501797 0.626182 BFGS: 25 15:22:29 -624.586491 0.619327 BFGS: 26 15:22:29 -624.668942 0.612107 BFGS: 27 15:22:29 -624.749243 0.604480 BFGS: 28 15:22:29 -624.827419 0.596448 BFGS: 29 15:22:29 -624.903478 0.588005 BFGS: 30 15:22:29 -624.977430 0.579166 BFGS: 31 15:22:29 -625.049284 0.569944 BFGS: 32 15:22:29 -625.119051 0.560362 BFGS: 33 15:22:29 -625.186751 0.550440 BFGS: 34 15:22:29 -625.252406 0.540206 BFGS: 35 15:22:29 -625.316044 0.529683 BFGS: 36 15:22:29 -625.377702 0.518899 BFGS: 37 15:22:29 -625.437418 0.507878 BFGS: 38 15:22:29 -625.495239 0.496644 BFGS: 39 15:22:29 -625.551215 0.485222 BFGS: 40 15:22:29 -625.605404 0.473633 BFGS: 41 15:22:29 -625.657865 0.461898 BFGS: 42 15:22:29 -625.708667 0.450037 BFGS: 43 15:22:29 -625.757879 0.438069 BFGS: 44 15:22:29 -625.805578 0.426011 BFGS: 45 15:22:29 -625.851842 0.413881 BFGS: 46 15:22:29 -625.896757 0.401696 BFGS: 47 15:22:29 -625.940412 0.389472 BFGS: 48 15:22:29 -625.982905 0.387844 BFGS: 49 15:22:29 -626.024353 0.389661 BFGS: 50 15:22:29 -626.064942 0.390636 BFGS: 51 15:22:29 -626.104631 0.390704 BFGS: 52 15:22:29 -626.143342 0.389587 BFGS: 53 15:22:29 -626.181126 0.387042 BFGS: 54 15:22:29 -626.218030 0.382925 BFGS: 55 15:22:29 -626.254097 0.377102 BFGS: 56 15:22:30 -626.289364 0.369444 BFGS: 57 15:22:30 -626.323858 0.359820 BFGS: 58 15:22:30 -626.357597 0.348102 BFGS: 59 15:22:30 -626.390589 0.334162 BFGS: 60 15:22:30 -626.422829 0.317878 BFGS: 61 15:22:30 -626.454305 0.299141 BFGS: 62 15:22:30 -626.484996 0.277854 BFGS: 63 15:22:30 -626.514876 0.253942 BFGS: 64 15:22:30 -626.543912 0.227356 BFGS: 65 15:22:30 -626.572074 0.198082 BFGS: 66 15:22:30 -626.599338 0.166146 BFGS: 67 15:22:30 -626.625687 0.147457 BFGS: 68 15:22:30 -626.651128 0.144680 BFGS: 69 15:22:30 -626.675692 0.141421 BFGS: 70 15:22:30 -626.699451 0.137671 BFGS: 71 15:22:30 -626.722529 0.133426 BFGS: 72 15:22:30 -626.745125 0.128686 BFGS: 73 15:22:30 -626.767533 0.124131 BFGS: 74 15:22:30 -626.790184 0.161359 BFGS: 75 15:22:30 -626.813701 0.203909 BFGS: 76 15:22:30 -626.839017 0.242982 BFGS: 77 15:22:30 -626.867633 0.275253 BFGS: 78 15:22:30 -626.902366 0.293164 BFGS: 79 15:22:30 -626.947778 0.267719 BFGS: 80 15:22:30 -626.981443 0.276787 BFGS: 81 15:22:30 -627.016242 0.304643 BFGS: 82 15:22:30 -627.046789 0.301310 BFGS: 83 15:22:30 -627.077794 0.251980 BFGS: 84 15:22:30 -627.106458 0.133840 BFGS: 85 15:22:30 -627.122895 0.115450 BFGS: 86 15:22:30 -627.135579 0.101347 BFGS: 87 15:22:30 -627.145457 0.089109 BFGS: 88 15:22:30 -627.153277 0.076784 BFGS: 89 15:22:30 -627.159254 0.063813 BFGS: 90 15:22:30 -627.163522 0.056237 BFGS: 91 15:22:30 -627.166200 0.058761 BFGS: 92 15:22:30 -627.167409 0.047758 BFGS: 93 15:22:30 -627.167881 0.031758 BFGS: 94 15:22:30 -627.168563 0.023457 BFGS: 95 15:22:30 -627.168761 0.021810 BFGS: 96 15:22:30 -627.168949 0.027502 BFGS: 97 15:22:30 -627.169212 0.028922 BFGS: 98 15:22:30 -627.169580 0.021912 BFGS: 99 15:22:30 -627.169852 0.016340 BFGS: 100 15:22:30 -627.169961 0.016298 BFGS: 101 15:22:30 -627.170000 0.015706 BFGS: 102 15:22:30 -627.170037 0.015211 BFGS: 103 15:22:31 -627.170089 0.013982 BFGS: 104 15:22:31 -627.170141 0.013014 BFGS: 105 15:22:31 -627.170183 0.012787 BFGS: 106 15:22:31 -627.170215 0.013490 BFGS: 107 15:22:31 -627.170244 0.014696 BFGS: 108 15:22:31 -627.170277 0.016073 BFGS: 109 15:22:31 -627.170326 0.017403 BFGS: 110 15:22:31 -627.170413 0.018381 BFGS: 111 15:22:31 -627.170563 0.018153 BFGS: 112 15:22:31 -627.170777 0.015640 BFGS: 113 15:22:31 -627.171008 0.012401 BFGS: 114 15:22:31 -627.171218 0.014643 BFGS: 115 15:22:31 -627.171438 0.014041 BFGS: 116 15:22:31 -627.171730 0.019667 BFGS: 117 15:22:31 -627.172118 0.023008 BFGS: 118 15:22:31 -627.172554 0.021639 BFGS: 119 15:22:31 -627.172970 0.018067 BFGS: 120 15:22:31 -627.173324 0.015418 BFGS: 121 15:22:31 -627.173576 0.008968 BFGS: 122 15:22:31 -627.173700 0.005112 BFGS: 123 15:22:31 -627.173745 0.005247 BFGS: 124 15:22:31 -627.173764 0.004060 BFGS: 125 15:22:31 -627.173776 0.002034 BFGS: 126 15:22:31 -627.173781 0.001137 BFGS: 127 15:22:31 -627.173783 0.000593 BFGS: 128 15:22:31 -627.173783 0.000374 BFGS: 129 15:22:31 -627.173783 0.000199 BFGS: 130 15:22:31 -627.173783 0.000162 BFGS: 131 15:22:31 -627.173783 0.000096 BFGS: 132 15:22:31 -627.173783 0.000042 BFGS: 133 15:22:31 -627.173783 0.000019 BFGS: 134 15:22:31 -627.173783 0.000012 BFGS: 135 15:22:31 -627.173783 0.000008 BFGS: 136 15:22:31 -627.173783 0.000004 BFGS: 137 15:22:31 -627.173783 0.000001 BFGS: 138 15:22:31 -627.173783 0.000001 BFGS: 139 15:22:31 -627.173783 0.000000 BFGS: 140 15:22:31 -627.173783 0.000000 BFGS: 141 15:22:31 -627.173783 0.000000 BFGS: 142 15:22:31 -627.173783 0.000000 BFGS: 143 15:22:31 -627.173783 0.000000 BFGS: 144 15:22:31 -627.173783 0.000000 Minimization converged after 144 steps. Maximum force component: 5.067961589993491e-09 eV/Angstrom Maximum stress component: 2.911041675604451e-11 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', '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 = [[2.09675376e-34 5.00000000e-01 1.89996553e-01] [5.00000000e-01 1.00000000e+00 1.89996553e-01] [5.00000000e-01 1.00000000e+00 8.10003447e-01] [5.48083547e-34 5.00000000e-01 8.10003447e-01] [9.15368481e-01 4.15368481e-01 3.01603829e-34] [8.46315186e-02 5.84631519e-01 0.00000000e+00] [5.84631519e-01 9.15368481e-01 0.00000000e+00] [4.15368481e-01 8.46315186e-02 0.00000000e+00] [3.14458839e-01 5.60452170e-02 5.00000000e-01] [6.85541161e-01 9.43954783e-01 5.00000000e-01] [9.43954783e-01 3.14458839e-01 5.00000000e-01] [5.60452170e-02 6.85541161e-01 5.00000000e-01] [1.85541161e-01 5.56045217e-01 5.00000000e-01] [8.14458839e-01 4.43954783e-01 5.00000000e-01] [5.56045217e-01 8.14458839e-01 5.00000000e-01] [4.43954783e-01 1.85541161e-01 5.00000000e-01] [5.06778684e-02 1.07489865e-01 5.00000000e-01] [9.49322132e-01 8.92510135e-01 5.00000000e-01] [8.92510135e-01 5.06778684e-02 5.00000000e-01] [1.07489865e-01 9.49322132e-01 5.00000000e-01] [4.49322132e-01 6.07489865e-01 5.00000000e-01] [5.50677868e-01 3.92510135e-01 5.00000000e-01] [6.07489865e-01 5.50677868e-01 5.00000000e-01] [3.92510135e-01 4.49322132e-01 5.00000000e-01] [8.27294534e-01 3.27294534e-01 3.47150178e-01] [1.72705466e-01 6.72705466e-01 3.47150178e-01] [6.72705466e-01 8.27294534e-01 3.47150178e-01] [3.27294534e-01 1.72705466e-01 3.47150178e-01] [6.72705466e-01 8.27294534e-01 6.52849822e-01] [3.27294534e-01 1.72705466e-01 6.52849822e-01] [8.27294534e-01 3.27294534e-01 6.52849822e-01] [1.72705466e-01 6.72705466e-01 6.52849822e-01] [3.45781344e-01 4.53989935e-02 2.31380803e-01] [6.54218656e-01 9.54601007e-01 2.31380803e-01] [9.54601007e-01 3.45781344e-01 2.31380803e-01] [4.53989935e-02 6.54218656e-01 2.31380803e-01] [1.54218656e-01 5.45398993e-01 7.68619197e-01] [8.45781344e-01 4.54601007e-01 7.68619197e-01] [5.45398993e-01 8.45781344e-01 7.68619197e-01] [4.54601007e-01 1.54218656e-01 7.68619197e-01] [6.54218656e-01 9.54601007e-01 7.68619197e-01] [3.45781344e-01 4.53989935e-02 7.68619197e-01] [4.53989935e-02 6.54218656e-01 7.68619197e-01] [9.54601007e-01 3.45781344e-01 7.68619197e-01] [8.45781344e-01 4.54601007e-01 2.31380803e-01] [1.54218656e-01 5.45398993e-01 2.31380803e-01] [4.54601007e-01 1.54218656e-01 2.31380803e-01] [5.45398993e-01 8.45781344e-01 2.31380803e-01] [1.90746732e-01 6.56536502e-02 3.76163007e-01] [8.09253268e-01 9.34346350e-01 3.76163007e-01] [9.34346350e-01 1.90746732e-01 3.76163007e-01] [6.56536502e-02 8.09253268e-01 3.76163007e-01] [3.09253268e-01 5.65653650e-01 6.23836993e-01] [6.90746732e-01 4.34346350e-01 6.23836993e-01] [5.65653650e-01 6.90746732e-01 6.23836993e-01] [4.34346350e-01 3.09253268e-01 6.23836993e-01] [8.09253268e-01 9.34346350e-01 6.23836993e-01] [1.90746732e-01 6.56536502e-02 6.23836993e-01] [6.56536502e-02 8.09253268e-01 6.23836993e-01] [9.34346350e-01 1.90746732e-01 6.23836993e-01] [6.90746732e-01 4.34346350e-01 3.76163007e-01] [3.09253268e-01 5.65653650e-01 3.76163007e-01] [4.34346350e-01 3.09253268e-01 3.76163007e-01] [5.65653650e-01 6.90746732e-01 3.76163007e-01] [1.28865348e-01 4.64389228e-02 5.00000000e-01] [8.71134652e-01 9.53561077e-01 5.00000000e-01] [9.53561077e-01 1.28865348e-01 5.00000000e-01] [4.64389228e-02 8.71134652e-01 5.00000000e-01] [3.71134652e-01 5.46438923e-01 5.00000000e-01] [6.28865348e-01 4.53561077e-01 5.00000000e-01] [5.46438923e-01 6.28865348e-01 5.00000000e-01] [4.53561077e-01 3.71134652e-01 5.00000000e-01] [9.31475666e-01 4.31475666e-01 1.55647046e-01] [6.85243342e-02 5.68524334e-01 1.55647046e-01] [5.68524334e-01 9.31475666e-01 1.55647046e-01] [4.31475666e-01 6.85243342e-02 1.55647046e-01] [5.68524334e-01 9.31475666e-01 8.44352954e-01] [4.31475666e-01 6.85243342e-02 8.44352954e-01] [9.31475666e-01 4.31475666e-01 8.44352954e-01] [6.85243342e-02 5.68524334e-01 8.44352954e-01] [2.88205889e-01 8.07795042e-02 3.49922947e-01] [7.11794111e-01 9.19220496e-01 3.49922947e-01] [9.19220496e-01 2.88205889e-01 3.49922947e-01] [8.07795042e-02 7.11794111e-01 3.49922947e-01] [2.11794111e-01 5.80779504e-01 6.50077053e-01] [7.88205889e-01 4.19220496e-01 6.50077053e-01] [5.80779504e-01 7.88205889e-01 6.50077053e-01] [4.19220496e-01 2.11794111e-01 6.50077053e-01] [7.11794111e-01 9.19220496e-01 6.50077053e-01] [2.88205889e-01 8.07795042e-02 6.50077053e-01] [8.07795042e-02 7.11794111e-01 6.50077053e-01] [9.19220496e-01 2.88205889e-01 6.50077053e-01] [7.88205889e-01 4.19220496e-01 3.49922947e-01] [2.11794111e-01 5.80779504e-01 3.49922947e-01] [4.19220496e-01 2.11794111e-01 3.49922947e-01] [5.80779504e-01 7.88205889e-01 3.49922947e-01]] cellpar = Cell([[16.467157509606814, 3.022052488676782e-36, 4.349644076480678e-31], [2.1097774208754788e-36, 16.46715750960682, -1.7410943877170197e-17], [-2.3862316908541276e-31, -1.1153508038300282e-17, 10.217005255377142]]) forces = [[ 3.24757419e-30 -8.38628600e-28 7.68213264e-10] [ 1.21784032e-30 -8.35989946e-28 7.68213264e-10] [-4.87136129e-30 8.39440494e-28 -7.68213264e-10] [ 1.79419976e-41 8.35381026e-28 -7.68213264e-10] [-1.21163271e-09 -1.21163271e-09 1.28107532e-27] [ 1.21163271e-09 1.21163271e-09 -1.28069752e-27] [ 1.21163271e-09 -1.21163271e-09 1.28082345e-27] [-1.21163271e-09 1.21163271e-09 -1.28107532e-27] [-1.64000283e-09 2.43410584e-09 -2.57361236e-27] [ 1.64000283e-09 -2.43410584e-09 2.57058994e-27] [-2.43410584e-09 -1.64000283e-09 1.73399673e-27] [ 2.43410584e-09 1.64000283e-09 -1.73701915e-27] [ 1.64000283e-09 2.43410584e-09 -2.57159741e-27] [-1.64000283e-09 -2.43410584e-09 2.57386423e-27] [ 2.43410584e-09 -1.64000283e-09 1.73198178e-27] [-2.43410584e-09 1.64000283e-09 -1.72996683e-27] [ 4.26513486e-10 2.07051266e-09 -2.18921984e-27] [-4.26513486e-10 -2.07051266e-09 2.18921196e-27] [-2.07051266e-09 4.26513486e-10 -4.50981974e-28] [ 2.07051266e-09 -4.26513486e-10 4.50909168e-28] [-4.26513486e-10 2.07051266e-09 -2.18920360e-27] [ 4.26513486e-10 -2.07051266e-09 2.18921196e-27] [ 2.07051266e-09 4.26513486e-10 -4.50934749e-28] [-2.07051266e-09 -4.26513486e-10 4.50974103e-28] [-1.83325287e-09 -1.83325287e-09 9.67517156e-10] [ 1.83325287e-09 1.83325287e-09 9.67517156e-10] [ 1.83325287e-09 -1.83325287e-09 9.67517156e-10] [-1.83325287e-09 1.83325287e-09 9.67517156e-10] [ 1.83325287e-09 -1.83325287e-09 -9.67517156e-10] [-1.83325287e-09 1.83325287e-09 -9.67517156e-10] [-1.83325287e-09 -1.83325287e-09 -9.67517156e-10] [ 1.83325287e-09 1.83325287e-09 -9.67517156e-10] [-3.10176674e-09 -5.06796159e-09 -1.14186176e-09] [ 3.10176674e-09 5.06796159e-09 -1.14186176e-09] [ 5.06796159e-09 -3.10176674e-09 -1.14186176e-09] [-5.06796159e-09 3.10176674e-09 -1.14186176e-09] [ 3.10176674e-09 -5.06796159e-09 1.14186176e-09] [-3.10176674e-09 5.06796159e-09 1.14186176e-09] [-5.06796159e-09 -3.10176674e-09 1.14186176e-09] [ 5.06796159e-09 3.10176674e-09 1.14186176e-09] [ 3.10176674e-09 5.06796159e-09 1.14186176e-09] [-3.10176674e-09 -5.06796159e-09 1.14186176e-09] [-5.06796159e-09 3.10176674e-09 1.14186176e-09] [ 5.06796159e-09 -3.10176674e-09 1.14186176e-09] [-3.10176674e-09 5.06796159e-09 -1.14186176e-09] [ 3.10176674e-09 -5.06796159e-09 -1.14186176e-09] [ 5.06796159e-09 3.10176674e-09 -1.14186176e-09] [-5.06796159e-09 -3.10176674e-09 -1.14186176e-09] [ 3.92757140e-09 -7.78162750e-10 2.39693011e-09] [-3.92757140e-09 7.78162750e-10 2.39693011e-09] [ 7.78162750e-10 3.92757140e-09 2.39693011e-09] [-7.78162750e-10 -3.92757140e-09 2.39693011e-09] [-3.92757140e-09 -7.78162750e-10 -2.39693011e-09] [ 3.92757140e-09 7.78162750e-10 -2.39693011e-09] [-7.78162750e-10 3.92757140e-09 -2.39693011e-09] [ 7.78162750e-10 -3.92757140e-09 -2.39693011e-09] [-3.92757140e-09 7.78162750e-10 -2.39693011e-09] [ 3.92757140e-09 -7.78162750e-10 -2.39693011e-09] [-7.78162750e-10 -3.92757140e-09 -2.39693011e-09] [ 7.78162750e-10 3.92757140e-09 -2.39693011e-09] [ 3.92757140e-09 7.78162750e-10 2.39693011e-09] [-3.92757140e-09 -7.78162750e-10 2.39693011e-09] [ 7.78162750e-10 -3.92757140e-09 2.39693011e-09] [-7.78162750e-10 3.92757140e-09 2.39693011e-09] [ 1.20040879e-09 2.68182138e-09 -2.83451781e-27] [-1.20040879e-09 -2.68182138e-09 2.83451781e-27] [-2.68182138e-09 1.20040879e-09 -1.26920812e-27] [ 2.68182138e-09 -1.20040879e-09 1.26920812e-27] [-1.20040879e-09 2.68182138e-09 -2.83351033e-27] [ 1.20040879e-09 -2.68182138e-09 2.83351033e-27] [ 2.68182138e-09 1.20040879e-09 -1.26920812e-27] [-2.68182138e-09 -1.20040879e-09 1.26920812e-27] [-1.05466553e-09 -1.05466553e-09 1.12633137e-09] [ 1.05466553e-09 1.05466553e-09 1.12633137e-09] [ 1.05466553e-09 -1.05466553e-09 1.12633137e-09] [-1.05466553e-09 1.05466553e-09 1.12633137e-09] [ 1.05466553e-09 -1.05466553e-09 -1.12633137e-09] [-1.05466553e-09 1.05466553e-09 -1.12633137e-09] [-1.05466553e-09 -1.05466553e-09 -1.12633137e-09] [ 1.05466553e-09 1.05466553e-09 -1.12633137e-09] [ 8.96269260e-10 1.02371790e-09 -9.96895383e-10] [-8.96269260e-10 -1.02371790e-09 -9.96895383e-10] [-1.02371790e-09 8.96269260e-10 -9.96895383e-10] [ 1.02371790e-09 -8.96269260e-10 -9.96895383e-10] [-8.96269260e-10 1.02371790e-09 9.96895383e-10] [ 8.96269260e-10 -1.02371790e-09 9.96895383e-10] [ 1.02371790e-09 8.96269260e-10 9.96895383e-10] [-1.02371790e-09 -8.96269260e-10 9.96895383e-10] [-8.96269260e-10 -1.02371790e-09 9.96895383e-10] [ 8.96269260e-10 1.02371790e-09 9.96895383e-10] [ 1.02371790e-09 -8.96269260e-10 9.96895383e-10] [-1.02371790e-09 8.96269260e-10 9.96895383e-10] [ 8.96269260e-10 -1.02371790e-09 -9.96895383e-10] [-8.96269260e-10 1.02371790e-09 -9.96895383e-10] [-1.02371790e-09 -8.96269260e-10 -9.96895383e-10] [ 1.02371790e-09 8.96269260e-10 -9.96895383e-10]] stress = [-2.91104168e-11 -2.91104168e-11 -2.20498029e-11 6.27069654e-27 5.86095234e-34 -9.02241117e-51] energy per atom = -6.533060241867029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0