element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] 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 = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 15:06:20 -157.721262 0.868690 BFGS: 1 15:06:20 -157.847084 0.900162 BFGS: 2 15:06:20 -158.245982 0.786489 BFGS: 3 15:06:20 -158.486523 0.516528 BFGS: 4 15:06:20 -158.552754 0.424911 BFGS: 5 15:06:21 -158.573205 0.271633 BFGS: 6 15:06:21 -158.652590 0.590530 BFGS: 7 15:06:21 -158.744892 0.807242 BFGS: 8 15:06:21 -158.837681 0.922270 BFGS: 9 15:06:21 -158.929248 0.933016 BFGS: 10 15:06:21 -159.015016 0.830331 BFGS: 11 15:06:21 -159.089503 0.613066 BFGS: 12 15:06:21 -159.146620 0.479107 BFGS: 13 15:06:21 -159.176109 0.473975 BFGS: 14 15:06:21 -159.210070 0.494923 BFGS: 15 15:06:22 -159.272624 0.722768 BFGS: 16 15:06:22 -159.336168 0.900651 BFGS: 17 15:06:22 -159.402900 0.994431 BFGS: 18 15:06:22 -159.471699 1.035264 BFGS: 19 15:06:22 -159.541182 1.039042 BFGS: 20 15:06:22 -159.610077 1.015372 BFGS: 21 15:06:22 -159.677289 0.970748 BFGS: 22 15:06:22 -159.741908 0.909779 BFGS: 23 15:06:22 -159.803190 0.835776 BFGS: 24 15:06:23 -159.860512 0.751105 BFGS: 25 15:06:23 -159.913313 0.657429 BFGS: 26 15:06:23 -159.961066 0.555856 BFGS: 27 15:06:23 -160.002901 0.449499 BFGS: 28 15:06:23 -160.038577 0.337499 BFGS: 29 15:06:23 -160.067294 0.246933 BFGS: 30 15:06:23 -160.087934 0.144738 BFGS: 31 15:06:23 -160.096834 0.148544 BFGS: 32 15:06:24 -160.101516 0.156202 BFGS: 33 15:06:24 -160.107013 0.145670 BFGS: 34 15:06:24 -160.110012 0.121152 BFGS: 35 15:06:24 -160.113750 0.097916 BFGS: 36 15:06:24 -160.116574 0.084622 BFGS: 37 15:06:24 -160.118361 0.076498 BFGS: 38 15:06:24 -160.119143 0.082873 BFGS: 39 15:06:25 -160.119611 0.084897 BFGS: 40 15:06:25 -160.120320 0.088398 BFGS: 41 15:06:25 -160.121982 0.102282 BFGS: 42 15:06:25 -160.124869 0.171136 BFGS: 43 15:06:25 -160.128689 0.209019 BFGS: 44 15:06:25 -160.132669 0.205495 BFGS: 45 15:06:25 -160.136423 0.167626 BFGS: 46 15:06:25 -160.139331 0.100118 BFGS: 47 15:06:26 -160.140561 0.025930 BFGS: 48 15:06:26 -160.140715 0.020031 BFGS: 49 15:06:26 -160.140795 0.014763 BFGS: 50 15:06:26 -160.140831 0.013224 BFGS: 51 15:06:26 -160.140968 0.016226 BFGS: 52 15:06:26 -160.141221 0.027355 BFGS: 53 15:06:26 -160.141780 0.042792 BFGS: 54 15:06:27 -160.142574 0.048931 BFGS: 55 15:06:27 -160.143256 0.033644 BFGS: 56 15:06:27 -160.143512 0.019110 BFGS: 57 15:06:27 -160.143551 0.021327 BFGS: 58 15:06:27 -160.143572 0.022244 BFGS: 59 15:06:27 -160.143639 0.023920 BFGS: 60 15:06:27 -160.143778 0.025340 BFGS: 61 15:06:28 -160.144084 0.032005 BFGS: 62 15:06:28 -160.144554 0.036492 BFGS: 63 15:06:28 -160.144974 0.025373 BFGS: 64 15:06:28 -160.145131 0.008282 BFGS: 65 15:06:28 -160.145152 0.000938 BFGS: 66 15:06:28 -160.145152 0.000126 BFGS: 67 15:06:28 -160.145152 0.000035 BFGS: 68 15:06:29 -160.145152 0.000009 BFGS: 69 15:06:29 -160.145152 0.000001 BFGS: 70 15:06:29 -160.145152 0.000000 BFGS: 71 15:06:29 -160.145152 0.000000 BFGS: 72 15:06:29 -160.145152 0.000000 Minimization converged after 72 steps. Maximum force component: 5.85849243623553e-09 eV/Angstrom Maximum stress component: 1.0485105216284865e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.86603843e-01 5.97680103e-35 0.00000000e+00] [3.13396157e-01 0.00000000e+00 5.00000000e-01] [1.86603843e-01 5.00000000e-01 0.00000000e+00] [8.13396157e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.32800759e-01 2.50000000e-01] [1.00000000e+00 3.67199241e-01 7.50000000e-01] [5.00000000e-01 1.32800759e-01 2.50000000e-01] [5.00000000e-01 8.67199241e-01 7.50000000e-01] [6.59660963e-01 2.21405617e-01 5.46617922e-01] [3.40339037e-01 7.78594383e-01 4.66179221e-02] [3.40339037e-01 2.21405617e-01 9.53382078e-01] [6.59660963e-01 7.78594383e-01 4.53382078e-01] [1.59660963e-01 7.21405617e-01 5.46617922e-01] [8.40339037e-01 2.78594383e-01 4.66179221e-02] [8.40339037e-01 7.21405617e-01 9.53382078e-01] [1.59660963e-01 2.78594383e-01 4.53382078e-01] [4.08340611e-01 1.62656662e-01 4.37361494e-01] [5.91659389e-01 8.37343338e-01 9.37361494e-01] [5.91659389e-01 1.62656662e-01 6.26385064e-02] [4.08340611e-01 8.37343338e-01 5.62638506e-01] [9.08340611e-01 6.62656662e-01 4.37361494e-01] [9.16593890e-02 3.37343338e-01 9.37361494e-01] [9.16593890e-02 6.62656662e-01 6.26385064e-02] [9.08340611e-01 3.37343338e-01 5.62638506e-01]] cellpar = Cell([5.000249269903, 9.097074187016517, 8.284475338514952]) forces = [[-4.49790930e-09 -1.12130097e-31 4.08456170e-31] [ 4.49790930e-09 0.00000000e+00 8.16912339e-31] [-4.49790930e-09 0.00000000e+00 0.00000000e+00] [ 4.49790930e-09 0.00000000e+00 1.63382468e-30] [ 0.00000000e+00 8.05195355e-11 0.00000000e+00] [-2.46531323e-31 -8.05195355e-11 -1.83805276e-30] [ 0.00000000e+00 8.05195355e-11 -1.63382468e-30] [ 3.85205192e-32 -8.05195355e-11 -1.63382468e-30] [ 3.19736910e-09 4.22023532e-10 4.41111980e-10] [-3.19736910e-09 -4.22023532e-10 4.41111980e-10] [-3.19736910e-09 4.22023532e-10 -4.41111980e-10] [ 3.19736910e-09 -4.22023532e-10 -4.41111980e-10] [ 3.19736910e-09 4.22023532e-10 4.41111980e-10] [-3.19736910e-09 -4.22023532e-10 4.41111980e-10] [-3.19736910e-09 4.22023532e-10 -4.41111980e-10] [ 3.19736910e-09 -4.22023532e-10 -4.41111980e-10] [-5.85849244e-09 -2.33558317e-09 2.66984876e-09] [ 5.85849244e-09 2.33558317e-09 2.66984876e-09] [ 5.85849244e-09 -2.33558317e-09 -2.66984876e-09] [-5.85849244e-09 2.33558317e-09 -2.66984876e-09] [-5.85849244e-09 -2.33558317e-09 2.66984876e-09] [ 5.85849244e-09 2.33558317e-09 2.66984876e-09] [ 5.85849244e-09 -2.33558317e-09 -2.66984876e-09] [-5.85849244e-09 2.33558317e-09 -2.66984876e-09]] stress = [ 1.04851052e-10 5.21925031e-11 -5.65461236e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.6727146802228825 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 15:06:44 -158.774273 1.528609 BFGS: 1 15:06:44 -159.019500 1.023973 BFGS: 2 15:06:44 -159.308812 0.676675 BFGS: 3 15:06:44 -159.354532 0.647850 BFGS: 4 15:06:44 -159.431646 0.564324 BFGS: 5 15:06:44 -159.515867 0.524573 BFGS: 6 15:06:44 -159.600533 0.450146 BFGS: 7 15:06:44 -159.681436 0.402247 BFGS: 8 15:06:44 -159.750350 0.454505 BFGS: 9 15:06:45 -159.794200 0.375186 BFGS: 10 15:06:45 -159.811348 0.319093 BFGS: 11 15:06:45 -159.832943 0.230815 BFGS: 12 15:06:45 -159.839798 0.191377 BFGS: 13 15:06:45 -159.844025 0.171194 BFGS: 14 15:06:45 -159.847762 0.162808 BFGS: 15 15:06:45 -159.855437 0.154014 BFGS: 16 15:06:45 -159.867895 0.173217 BFGS: 17 15:06:45 -159.879996 0.175393 BFGS: 18 15:06:45 -159.889455 0.134398 BFGS: 19 15:06:45 -159.893437 0.135266 BFGS: 20 15:06:46 -159.895369 0.137959 BFGS: 21 15:06:46 -159.898979 0.143116 BFGS: 22 15:06:46 -159.904900 0.149316 BFGS: 23 15:06:46 -159.911832 0.152858 BFGS: 24 15:06:46 -159.918196 0.152883 BFGS: 25 15:06:46 -159.923978 0.149991 BFGS: 26 15:06:46 -159.929140 0.144603 BFGS: 27 15:06:46 -159.933818 0.137069 BFGS: 28 15:06:46 -159.938219 0.127682 BFGS: 29 15:06:46 -159.942510 0.116664 BFGS: 30 15:06:47 -159.946775 0.104155 BFGS: 31 15:06:47 -159.951017 0.097391 BFGS: 32 15:06:47 -159.955160 0.093049 BFGS: 33 15:06:47 -159.959035 0.081237 BFGS: 34 15:06:47 -159.962302 0.074026 BFGS: 35 15:06:47 -159.963817 0.089737 BFGS: 36 15:06:47 -159.964686 0.094011 BFGS: 37 15:06:47 -159.965887 0.093285 BFGS: 38 15:06:47 -159.967273 0.087913 BFGS: 39 15:06:48 -159.970561 0.078958 BFGS: 40 15:06:48 -159.976776 0.106828 BFGS: 41 15:06:48 -159.982677 0.113232 BFGS: 42 15:06:48 -159.987316 0.109758 BFGS: 43 15:06:48 -159.991397 0.102197 BFGS: 44 15:06:48 -159.995039 0.092533 BFGS: 45 15:06:48 -159.998264 0.081653 BFGS: 46 15:06:48 -160.001069 0.070080 BFGS: 47 15:06:48 -160.003449 0.058116 BFGS: 48 15:06:49 -160.005399 0.045961 BFGS: 49 15:06:49 -160.006916 0.033753 BFGS: 50 15:06:49 -160.008000 0.022284 BFGS: 51 15:06:49 -160.008651 0.025547 BFGS: 52 15:06:49 -160.008881 0.028801 BFGS: 53 15:06:49 -160.008906 0.029056 BFGS: 54 15:06:49 -160.009382 0.031116 BFGS: 55 15:06:49 -160.010006 0.030603 BFGS: 56 15:06:49 -160.011109 0.032058 BFGS: 57 15:06:50 -160.012166 0.027382 BFGS: 58 15:06:50 -160.012751 0.012289 BFGS: 59 15:06:50 -160.012859 0.003618 BFGS: 60 15:06:50 -160.012868 0.001333 BFGS: 61 15:06:50 -160.012868 0.000393 BFGS: 62 15:06:50 -160.012869 0.000111 BFGS: 63 15:06:50 -160.012869 0.000045 BFGS: 64 15:06:51 -160.012869 0.000003 BFGS: 65 15:06:51 -160.012869 0.000001 BFGS: 66 15:06:51 -160.012869 0.000000 BFGS: 67 15:06:51 -160.012869 0.000000 BFGS: 68 15:06:51 -160.012869 0.000000 BFGS: 69 15:06:51 -160.012869 0.000000 Minimization converged after 69 steps. Maximum force component: 2.4518655925009902e-09 eV/Angstrom Maximum stress component: 7.016275241365254e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.57383356e-01 0.00000000e+00 0.00000000e+00] [7.42616644e-01 2.74367614e-35 5.00000000e-01] [7.57383356e-01 5.00000000e-01 0.00000000e+00] [2.42616644e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.80882524e-01 2.50000000e-01] [3.31526141e-36 1.19117476e-01 7.50000000e-01] [5.00000000e-01 3.80882524e-01 2.50000000e-01] [5.00000000e-01 6.19117476e-01 7.50000000e-01] [6.94565378e-01 2.20258114e-01 8.85597486e-01] [3.05434622e-01 7.79741886e-01 3.85597486e-01] [3.05434622e-01 2.20258114e-01 6.14402514e-01] [6.94565378e-01 7.79741886e-01 1.14402514e-01] [1.94565378e-01 7.20258114e-01 8.85597486e-01] [8.05434622e-01 2.79741886e-01 3.85597486e-01] [8.05434622e-01 7.20258114e-01 6.14402514e-01] [1.94565378e-01 2.79741886e-01 1.14402514e-01] [8.09121424e-01 1.56853368e-01 6.31618957e-01] [1.90878576e-01 8.43146632e-01 1.31618957e-01] [1.90878576e-01 1.56853368e-01 8.68381043e-01] [8.09121424e-01 8.43146632e-01 3.68381043e-01] [3.09121424e-01 6.56853368e-01 6.31618957e-01] [6.90878576e-01 3.43146632e-01 1.31618957e-01] [6.90878576e-01 6.56853368e-01 8.68381043e-01] [3.09121424e-01 3.43146632e-01 3.68381043e-01]] cellpar = Cell([7.84889713964777, 9.036595366949184, 4.8825763165389]) forces = [[ 2.45186559e-09 0.00000000e+00 0.00000000e+00] [-2.45186559e-09 0.00000000e+00 -2.40729598e-31] [ 2.45186559e-09 0.00000000e+00 0.00000000e+00] [-2.45186559e-09 0.00000000e+00 0.00000000e+00] [-5.80470760e-31 -1.30664816e-09 -1.20364799e-31] [ 0.00000000e+00 1.30664816e-09 0.00000000e+00] [ 0.00000000e+00 -1.30664816e-09 0.00000000e+00] [ 0.00000000e+00 1.30664816e-09 2.40729598e-31] [-4.63830165e-10 -1.60519039e-09 -4.34211915e-10] [ 4.63830165e-10 1.60519039e-09 -4.34211915e-10] [ 4.63830165e-10 -1.60519039e-09 4.34211915e-10] [-4.63830165e-10 1.60519039e-09 4.34211915e-10] [-4.63830165e-10 -1.60519039e-09 -4.34211915e-10] [ 4.63830165e-10 1.60519039e-09 -4.34211915e-10] [ 4.63830165e-10 -1.60519039e-09 4.34211915e-10] [-4.63830165e-10 1.60519039e-09 4.34211915e-10] [ 2.24943009e-09 -3.87021964e-10 7.56759600e-10] [-2.24943009e-09 3.87021964e-10 7.56759600e-10] [-2.24943009e-09 -3.87021964e-10 -7.56759600e-10] [ 2.24943009e-09 3.87021964e-10 -7.56759600e-10] [ 2.24943009e-09 -3.87021964e-10 7.56759600e-10] [-2.24943009e-09 3.87021964e-10 7.56759600e-10] [-2.24943009e-09 -3.87021964e-10 -7.56759600e-10] [ 2.24943009e-09 3.87021964e-10 -7.56759600e-10]] stress = [ 2.73528122e-11 -7.01627524e-11 -3.10741624e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.667202855913046 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 15:07:18 -158.800366 0.633771 BFGS: 1 15:07:18 -158.858771 0.567109 BFGS: 2 15:07:18 -158.940029 0.462288 BFGS: 3 15:07:18 -158.993107 0.476601 BFGS: 4 15:07:18 -159.041991 0.319780 BFGS: 5 15:07:18 -159.076519 0.388063 BFGS: 6 15:07:19 -159.150502 0.505889 BFGS: 7 15:07:19 -159.216183 0.496633 BFGS: 8 15:07:19 -159.278487 0.411646 BFGS: 9 15:07:19 -159.313264 0.238744 BFGS: 10 15:07:19 -159.331341 0.269552 BFGS: 11 15:07:19 -159.357441 0.321289 BFGS: 12 15:07:19 -159.424736 0.621530 BFGS: 13 15:07:20 -159.489940 0.729001 BFGS: 14 15:07:20 -159.550820 0.695352 BFGS: 15 15:07:20 -159.607354 0.531576 BFGS: 16 15:07:20 -159.663320 0.505716 BFGS: 17 15:07:20 -159.732937 0.547469 BFGS: 18 15:07:20 -159.806993 0.522197 BFGS: 19 15:07:20 -159.875489 0.440901 BFGS: 20 15:07:20 -159.933613 0.435442 BFGS: 21 15:07:21 -159.985631 0.428057 BFGS: 22 15:07:21 -160.028522 0.397384 BFGS: 23 15:07:21 -160.064190 0.317756 BFGS: 24 15:07:21 -160.088238 0.199263 BFGS: 25 15:07:21 -160.099187 0.189832 BFGS: 26 15:07:21 -160.119662 0.137396 BFGS: 27 15:07:21 -160.122544 0.127905 BFGS: 28 15:07:22 -160.132271 0.097669 BFGS: 29 15:07:22 -160.136185 0.066134 BFGS: 30 15:07:22 -160.137621 0.064403 BFGS: 31 15:07:22 -160.137889 0.061200 BFGS: 32 15:07:22 -160.138012 0.057471 BFGS: 33 15:07:22 -160.138174 0.053718 BFGS: 34 15:07:22 -160.138562 0.047232 BFGS: 35 15:07:22 -160.139365 0.068375 BFGS: 36 15:07:23 -160.140943 0.090473 BFGS: 37 15:07:23 -160.142714 0.086359 BFGS: 38 15:07:23 -160.144314 0.052940 BFGS: 39 15:07:23 -160.144870 0.012457 BFGS: 40 15:07:23 -160.144918 0.006030 BFGS: 41 15:07:23 -160.144922 0.005784 BFGS: 42 15:07:23 -160.144923 0.005692 BFGS: 43 15:07:23 -160.144930 0.005371 BFGS: 44 15:07:24 -160.144941 0.004974 BFGS: 45 15:07:24 -160.144967 0.005678 BFGS: 46 15:07:24 -160.145006 0.007631 BFGS: 47 15:07:24 -160.145040 0.006518 BFGS: 48 15:07:24 -160.145054 0.003474 BFGS: 49 15:07:24 -160.145056 0.003387 BFGS: 50 15:07:24 -160.145057 0.003174 BFGS: 51 15:07:24 -160.145059 0.002752 BFGS: 52 15:07:25 -160.145064 0.003852 BFGS: 53 15:07:25 -160.145075 0.007309 BFGS: 54 15:07:25 -160.145096 0.010856 BFGS: 55 15:07:25 -160.145125 0.011412 BFGS: 56 15:07:25 -160.145146 0.006798 BFGS: 57 15:07:25 -160.145152 0.001806 BFGS: 58 15:07:25 -160.145152 0.000171 BFGS: 59 15:07:25 -160.145152 0.000024 BFGS: 60 15:07:26 -160.145152 0.000007 BFGS: 61 15:07:26 -160.145152 0.000001 BFGS: 62 15:07:26 -160.145152 0.000000 BFGS: 63 15:07:26 -160.145152 0.000000 BFGS: 64 15:07:26 -160.145152 0.000000 Minimization converged after 64 steps. Maximum force component: 3.5713587642760562e-09 eV/Angstrom Maximum stress component: 1.0729041554133512e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.86603843e-01 5.58359817e-36 0.00000000e+00] [3.13396157e-01 0.00000000e+00 5.00000000e-01] [1.86603843e-01 5.00000000e-01 0.00000000e+00] [8.13396157e-01 5.00000000e-01 5.00000000e-01] [5.64604630e-37 6.32800759e-01 2.50000000e-01] [0.00000000e+00 3.67199241e-01 7.50000000e-01] [5.00000000e-01 1.32800759e-01 2.50000000e-01] [5.00000000e-01 8.67199241e-01 7.50000000e-01] [6.59660963e-01 2.21405617e-01 5.46617922e-01] [3.40339037e-01 7.78594383e-01 4.66179221e-02] [3.40339037e-01 2.21405617e-01 9.53382078e-01] [6.59660963e-01 7.78594383e-01 4.53382078e-01] [1.59660963e-01 7.21405617e-01 5.46617922e-01] [8.40339037e-01 2.78594383e-01 4.66179221e-02] [8.40339037e-01 7.21405617e-01 9.53382078e-01] [1.59660963e-01 2.78594383e-01 4.53382078e-01] [4.08340611e-01 1.62656662e-01 4.37361494e-01] [5.91659389e-01 8.37343338e-01 9.37361494e-01] [5.91659389e-01 1.62656662e-01 6.26385063e-02] [4.08340611e-01 8.37343338e-01 5.62638506e-01] [9.08340611e-01 6.62656662e-01 4.37361494e-01] [9.16593890e-02 3.37343338e-01 9.37361494e-01] [9.16593890e-02 6.62656662e-01 6.26385063e-02] [9.08340611e-01 3.37343338e-01 5.62638506e-01]] cellpar = Cell([5.000249269500174, 9.097074188174764, 8.284475338684512]) forces = [[ 3.57135876e-09 0.00000000e+00 0.00000000e+00] [-3.57135876e-09 0.00000000e+00 0.00000000e+00] [ 3.57135876e-09 0.00000000e+00 0.00000000e+00] [-3.57135876e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 1.16571127e-09 0.00000000e+00] [ 0.00000000e+00 -1.16571127e-09 -1.02114042e-31] [ 0.00000000e+00 1.16571127e-09 0.00000000e+00] [ 0.00000000e+00 -1.16571127e-09 -1.78699574e-31] [ 6.12211754e-10 8.64246875e-10 5.86184368e-10] [-6.12211754e-10 -8.64246875e-10 5.86184368e-10] [-6.12211754e-10 8.64246875e-10 -5.86184368e-10] [ 6.12211754e-10 -8.64246875e-10 -5.86184368e-10] [ 6.12211754e-10 8.64246875e-10 5.86184368e-10] [-6.12211754e-10 -8.64246875e-10 5.86184368e-10] [-6.12211754e-10 8.64246875e-10 -5.86184368e-10] [ 6.12211754e-10 -8.64246875e-10 -5.86184368e-10] [ 2.96752021e-09 1.55157686e-09 -1.90843650e-09] [-2.96752021e-09 -1.55157686e-09 -1.90843650e-09] [-2.96752021e-09 1.55157686e-09 1.90843650e-09] [ 2.96752021e-09 -1.55157686e-09 1.90843650e-09] [ 2.96752021e-09 1.55157686e-09 -1.90843650e-09] [-2.96752021e-09 -1.55157686e-09 -1.90843650e-09] [-2.96752021e-09 1.55157686e-09 1.90843650e-09] [ 2.96752021e-09 -1.55157686e-09 1.90843650e-09]] stress = [8.29956768e-11 2.05169871e-11 1.07290416e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.672714680222936 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1