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 16:42:50 -157.721262 0.8687 BFGS: 1 16:42:50 -157.847084 0.9002 BFGS: 2 16:42:50 -158.245982 0.7865 BFGS: 3 16:42:50 -158.486523 0.5165 BFGS: 4 16:42:50 -158.552754 0.4249 BFGS: 5 16:42:51 -158.573205 0.2716 BFGS: 6 16:42:51 -158.652590 0.5905 BFGS: 7 16:42:51 -158.744892 0.8072 BFGS: 8 16:42:51 -158.837681 0.9223 BFGS: 9 16:42:51 -158.929248 0.9330 BFGS: 10 16:42:51 -159.015016 0.8303 BFGS: 11 16:42:51 -159.089503 0.6131 BFGS: 12 16:42:51 -159.146620 0.4791 BFGS: 13 16:42:51 -159.176109 0.4740 BFGS: 14 16:42:51 -159.210070 0.4949 BFGS: 15 16:42:51 -159.272624 0.7228 BFGS: 16 16:42:51 -159.336168 0.9007 BFGS: 17 16:42:51 -159.402900 0.9944 BFGS: 18 16:42:51 -159.471699 1.0353 BFGS: 19 16:42:51 -159.541182 1.0390 BFGS: 20 16:42:51 -159.610077 1.0154 BFGS: 21 16:42:51 -159.677289 0.9707 BFGS: 22 16:42:51 -159.741908 0.9098 BFGS: 23 16:42:51 -159.803190 0.8358 BFGS: 24 16:42:51 -159.860512 0.7511 BFGS: 25 16:42:51 -159.913313 0.6574 BFGS: 26 16:42:51 -159.961066 0.5559 BFGS: 27 16:42:51 -160.002901 0.4495 BFGS: 28 16:42:52 -160.038577 0.3375 BFGS: 29 16:42:52 -160.067294 0.2469 BFGS: 30 16:42:52 -160.087934 0.1447 BFGS: 31 16:42:52 -160.096834 0.1485 BFGS: 32 16:42:52 -160.101516 0.1562 BFGS: 33 16:42:52 -160.107013 0.1457 BFGS: 34 16:42:52 -160.110012 0.1212 BFGS: 35 16:42:52 -160.113750 0.0979 BFGS: 36 16:42:52 -160.116574 0.0846 BFGS: 37 16:42:52 -160.118361 0.0765 BFGS: 38 16:42:52 -160.119143 0.0829 BFGS: 39 16:42:52 -160.119611 0.0849 BFGS: 40 16:42:52 -160.120320 0.0884 BFGS: 41 16:42:52 -160.121982 0.1023 BFGS: 42 16:42:52 -160.124869 0.1711 BFGS: 43 16:42:52 -160.128689 0.2090 BFGS: 44 16:42:52 -160.132669 0.2055 BFGS: 45 16:42:52 -160.136423 0.1676 BFGS: 46 16:42:52 -160.139331 0.1001 BFGS: 47 16:42:52 -160.140561 0.0259 BFGS: 48 16:42:52 -160.140715 0.0200 BFGS: 49 16:42:52 -160.140795 0.0148 BFGS: 50 16:42:52 -160.140831 0.0132 BFGS: 51 16:42:52 -160.140968 0.0162 BFGS: 52 16:42:52 -160.141221 0.0274 BFGS: 53 16:42:52 -160.141780 0.0428 BFGS: 54 16:42:53 -160.142574 0.0489 BFGS: 55 16:42:53 -160.143256 0.0336 BFGS: 56 16:42:53 -160.143512 0.0191 BFGS: 57 16:42:53 -160.143551 0.0213 BFGS: 58 16:42:53 -160.143572 0.0222 BFGS: 59 16:42:53 -160.143639 0.0239 BFGS: 60 16:42:53 -160.143778 0.0253 BFGS: 61 16:42:53 -160.144084 0.0320 BFGS: 62 16:42:53 -160.144554 0.0365 BFGS: 63 16:42:53 -160.144974 0.0254 BFGS: 64 16:42:53 -160.145131 0.0083 BFGS: 65 16:42:53 -160.145152 0.0009 BFGS: 66 16:42:53 -160.145152 0.0001 BFGS: 67 16:42:53 -160.145152 0.0000 BFGS: 68 16:42:54 -160.145152 0.0000 BFGS: 69 16:42:54 -160.145152 0.0000 BFGS: 70 16:42:54 -160.145152 0.0000 BFGS: 71 16:42:54 -160.145152 0.0000 BFGS: 72 16:42:54 -160.145152 0.0000 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 16:42:58 -158.774273 1.5286 BFGS: 1 16:42:59 -159.019500 1.0240 BFGS: 2 16:42:59 -159.308812 0.6767 BFGS: 3 16:42:59 -159.354532 0.6478 BFGS: 4 16:42:59 -159.431646 0.5643 BFGS: 5 16:42:59 -159.515867 0.5246 BFGS: 6 16:42:59 -159.600533 0.4501 BFGS: 7 16:42:59 -159.681436 0.4022 BFGS: 8 16:42:59 -159.750350 0.4545 BFGS: 9 16:43:00 -159.794200 0.3752 BFGS: 10 16:43:00 -159.811348 0.3191 BFGS: 11 16:43:00 -159.832943 0.2308 BFGS: 12 16:43:00 -159.839798 0.1914 BFGS: 13 16:43:00 -159.844025 0.1712 BFGS: 14 16:43:00 -159.847762 0.1628 BFGS: 15 16:43:00 -159.855437 0.1540 BFGS: 16 16:43:00 -159.867895 0.1732 BFGS: 17 16:43:00 -159.879996 0.1754 BFGS: 18 16:43:00 -159.889455 0.1344 BFGS: 19 16:43:00 -159.893437 0.1353 BFGS: 20 16:43:00 -159.895369 0.1380 BFGS: 21 16:43:01 -159.898979 0.1431 BFGS: 22 16:43:01 -159.904900 0.1493 BFGS: 23 16:43:01 -159.911832 0.1529 BFGS: 24 16:43:01 -159.918196 0.1529 BFGS: 25 16:43:01 -159.923978 0.1500 BFGS: 26 16:43:01 -159.929140 0.1446 BFGS: 27 16:43:01 -159.933818 0.1371 BFGS: 28 16:43:01 -159.938219 0.1277 BFGS: 29 16:43:01 -159.942510 0.1167 BFGS: 30 16:43:01 -159.946775 0.1042 BFGS: 31 16:43:01 -159.951017 0.0974 BFGS: 32 16:43:01 -159.955160 0.0930 BFGS: 33 16:43:01 -159.959035 0.0812 BFGS: 34 16:43:01 -159.962302 0.0740 BFGS: 35 16:43:01 -159.963817 0.0897 BFGS: 36 16:43:01 -159.964686 0.0940 BFGS: 37 16:43:02 -159.965887 0.0933 BFGS: 38 16:43:02 -159.967273 0.0879 BFGS: 39 16:43:02 -159.970561 0.0790 BFGS: 40 16:43:02 -159.976776 0.1068 BFGS: 41 16:43:02 -159.982677 0.1132 BFGS: 42 16:43:02 -159.987316 0.1098 BFGS: 43 16:43:02 -159.991397 0.1022 BFGS: 44 16:43:02 -159.995039 0.0925 BFGS: 45 16:43:03 -159.998264 0.0817 BFGS: 46 16:43:03 -160.001069 0.0701 BFGS: 47 16:43:03 -160.003449 0.0581 BFGS: 48 16:43:03 -160.005399 0.0460 BFGS: 49 16:43:03 -160.006916 0.0338 BFGS: 50 16:43:03 -160.008000 0.0223 BFGS: 51 16:43:03 -160.008651 0.0255 BFGS: 52 16:43:03 -160.008881 0.0288 BFGS: 53 16:43:03 -160.008906 0.0291 BFGS: 54 16:43:03 -160.009382 0.0311 BFGS: 55 16:43:03 -160.010006 0.0306 BFGS: 56 16:43:03 -160.011109 0.0321 BFGS: 57 16:43:04 -160.012166 0.0274 BFGS: 58 16:43:04 -160.012751 0.0123 BFGS: 59 16:43:04 -160.012859 0.0036 BFGS: 60 16:43:04 -160.012868 0.0013 BFGS: 61 16:43:04 -160.012868 0.0004 BFGS: 62 16:43:04 -160.012869 0.0001 BFGS: 63 16:43:05 -160.012869 0.0000 BFGS: 64 16:43:05 -160.012869 0.0000 BFGS: 65 16:43:05 -160.012869 0.0000 BFGS: 66 16:43:05 -160.012869 0.0000 BFGS: 67 16:43:05 -160.012869 0.0000 BFGS: 68 16:43:05 -160.012869 0.0000 BFGS: 69 16:43:05 -160.012869 0.0000 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 16:43:15 -158.800366 0.6338 BFGS: 1 16:43:15 -158.858771 0.5671 BFGS: 2 16:43:15 -158.940029 0.4623 BFGS: 3 16:43:15 -158.993107 0.4766 BFGS: 4 16:43:15 -159.041991 0.3198 BFGS: 5 16:43:16 -159.076519 0.3881 BFGS: 6 16:43:16 -159.150502 0.5059 BFGS: 7 16:43:16 -159.216183 0.4966 BFGS: 8 16:43:16 -159.278487 0.4116 BFGS: 9 16:43:16 -159.313264 0.2387 BFGS: 10 16:43:16 -159.331341 0.2696 BFGS: 11 16:43:16 -159.357441 0.3213 BFGS: 12 16:43:16 -159.424736 0.6215 BFGS: 13 16:43:16 -159.489940 0.7290 BFGS: 14 16:43:16 -159.550820 0.6954 BFGS: 15 16:43:16 -159.607354 0.5316 BFGS: 16 16:43:16 -159.663320 0.5057 BFGS: 17 16:43:16 -159.732937 0.5475 BFGS: 18 16:43:16 -159.806993 0.5222 BFGS: 19 16:43:16 -159.875489 0.4409 BFGS: 20 16:43:16 -159.933613 0.4354 BFGS: 21 16:43:16 -159.985631 0.4281 BFGS: 22 16:43:16 -160.028522 0.3974 BFGS: 23 16:43:17 -160.064190 0.3178 BFGS: 24 16:43:17 -160.088238 0.1993 BFGS: 25 16:43:17 -160.099187 0.1898 BFGS: 26 16:43:17 -160.119662 0.1374 BFGS: 27 16:43:17 -160.122544 0.1279 BFGS: 28 16:43:17 -160.132271 0.0977 BFGS: 29 16:43:17 -160.136185 0.0661 BFGS: 30 16:43:17 -160.137621 0.0644 BFGS: 31 16:43:17 -160.137889 0.0612 BFGS: 32 16:43:18 -160.138012 0.0575 BFGS: 33 16:43:18 -160.138174 0.0537 BFGS: 34 16:43:18 -160.138562 0.0472 BFGS: 35 16:43:18 -160.139365 0.0684 BFGS: 36 16:43:18 -160.140943 0.0905 BFGS: 37 16:43:18 -160.142714 0.0864 BFGS: 38 16:43:18 -160.144314 0.0529 BFGS: 39 16:43:19 -160.144870 0.0125 BFGS: 40 16:43:19 -160.144918 0.0060 BFGS: 41 16:43:19 -160.144922 0.0058 BFGS: 42 16:43:19 -160.144923 0.0057 BFGS: 43 16:43:19 -160.144930 0.0054 BFGS: 44 16:43:19 -160.144941 0.0050 BFGS: 45 16:43:19 -160.144967 0.0057 BFGS: 46 16:43:19 -160.145006 0.0076 BFGS: 47 16:43:19 -160.145040 0.0065 BFGS: 48 16:43:19 -160.145054 0.0035 BFGS: 49 16:43:20 -160.145056 0.0034 BFGS: 50 16:43:20 -160.145057 0.0032 BFGS: 51 16:43:20 -160.145059 0.0028 BFGS: 52 16:43:20 -160.145064 0.0039 BFGS: 53 16:43:20 -160.145075 0.0073 BFGS: 54 16:43:20 -160.145096 0.0109 BFGS: 55 16:43:20 -160.145125 0.0114 BFGS: 56 16:43:20 -160.145146 0.0068 BFGS: 57 16:43:21 -160.145152 0.0018 BFGS: 58 16:43:21 -160.145152 0.0002 BFGS: 59 16:43:21 -160.145152 0.0000 BFGS: 60 16:43:21 -160.145152 0.0000 BFGS: 61 16:43:21 -160.145152 0.0000 BFGS: 62 16:43:21 -160.145152 0.0000 BFGS: 63 16:43:21 -160.145152 0.0000 BFGS: 64 16:43:22 -160.145152 0.0000 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