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: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 16:05:26 -181.986656 0.385221 BFGS: 1 16:05:26 -181.994701 0.390464 BFGS: 2 16:05:26 -182.002305 0.390067 BFGS: 3 16:05:26 -182.012025 0.364671 BFGS: 4 16:05:26 -182.028024 0.293379 BFGS: 5 16:05:26 -182.043116 0.237304 BFGS: 6 16:05:26 -182.058270 0.271156 BFGS: 7 16:05:26 -182.073426 0.291242 BFGS: 8 16:05:26 -182.088663 0.302537 BFGS: 9 16:05:26 -182.104162 0.308386 BFGS: 10 16:05:26 -182.120047 0.310780 BFGS: 11 16:05:26 -182.136355 0.310923 BFGS: 12 16:05:26 -182.153063 0.309616 BFGS: 13 16:05:26 -182.170076 0.326233 BFGS: 14 16:05:26 -182.187478 0.372169 BFGS: 15 16:05:26 -182.205046 0.416159 BFGS: 16 16:05:26 -182.222806 0.457192 BFGS: 17 16:05:26 -182.240923 0.493641 BFGS: 18 16:05:26 -182.259145 0.525885 BFGS: 19 16:05:26 -182.277382 0.554163 BFGS: 20 16:05:26 -182.295298 0.581176 BFGS: 21 16:05:26 -182.313940 0.600685 BFGS: 22 16:05:26 -182.333052 0.611913 BFGS: 23 16:05:26 -182.352386 0.614460 BFGS: 24 16:05:26 -182.371935 0.607083 BFGS: 25 16:05:26 -182.391963 0.587109 BFGS: 26 16:05:26 -182.413228 0.548565 BFGS: 27 16:05:26 -182.437939 0.473835 BFGS: 28 16:05:26 -182.467437 0.342628 BFGS: 29 16:05:26 -182.499490 0.288782 BFGS: 30 16:05:26 -182.520303 0.303701 BFGS: 31 16:05:26 -182.536768 0.309304 BFGS: 32 16:05:26 -182.550400 0.309590 BFGS: 33 16:05:26 -182.561486 0.305065 BFGS: 34 16:05:26 -182.570342 0.292808 BFGS: 35 16:05:26 -182.576603 0.278918 BFGS: 36 16:05:26 -182.589517 0.245970 BFGS: 37 16:05:26 -182.600277 0.215167 BFGS: 38 16:05:26 -182.610039 0.183617 BFGS: 39 16:05:26 -182.618922 0.152540 BFGS: 40 16:05:26 -182.627454 0.113481 BFGS: 41 16:05:26 -182.634286 0.111910 BFGS: 42 16:05:26 -182.639012 0.098323 BFGS: 43 16:05:26 -182.641564 0.084003 BFGS: 44 16:05:26 -182.643699 0.080668 BFGS: 45 16:05:26 -182.646266 0.071793 BFGS: 46 16:05:26 -182.649376 0.120742 BFGS: 47 16:05:26 -182.653173 0.183615 BFGS: 48 16:05:26 -182.658935 0.235398 BFGS: 49 16:05:27 -182.664928 0.278476 BFGS: 50 16:05:27 -182.671418 0.318010 BFGS: 51 16:05:27 -182.678446 0.355068 BFGS: 52 16:05:27 -182.685579 0.390191 BFGS: 53 16:05:27 -182.692943 0.418655 BFGS: 54 16:05:27 -182.700971 0.436887 BFGS: 55 16:05:27 -182.710070 0.445131 BFGS: 56 16:05:27 -182.720893 0.441083 BFGS: 57 16:05:27 -182.734418 0.452950 BFGS: 58 16:05:27 -182.752179 0.468269 BFGS: 59 16:05:27 -182.776950 0.454226 BFGS: 60 16:05:27 -182.814342 0.341144 BFGS: 61 16:05:27 -182.836861 0.223631 BFGS: 62 16:05:27 -182.850672 0.208907 BFGS: 63 16:05:27 -182.862198 0.202949 BFGS: 64 16:05:27 -182.870644 0.211059 BFGS: 65 16:05:27 -182.876881 0.206306 BFGS: 66 16:05:27 -182.880901 0.208364 BFGS: 67 16:05:27 -182.883505 0.197416 BFGS: 68 16:05:27 -182.885809 0.191868 BFGS: 69 16:05:27 -182.891000 0.161523 BFGS: 70 16:05:27 -182.896315 0.174362 BFGS: 71 16:05:27 -182.901873 0.185466 BFGS: 72 16:05:27 -182.907624 0.185076 BFGS: 73 16:05:27 -182.913647 0.179665 BFGS: 74 16:05:27 -182.919760 0.159987 BFGS: 75 16:05:27 -182.925934 0.133128 BFGS: 76 16:05:27 -182.931325 0.075194 BFGS: 77 16:05:27 -182.933530 0.041098 BFGS: 78 16:05:27 -182.934294 0.014902 BFGS: 79 16:05:27 -182.934571 0.007749 BFGS: 80 16:05:27 -182.934624 0.003031 BFGS: 81 16:05:27 -182.934628 0.001885 BFGS: 82 16:05:27 -182.934629 0.000475 BFGS: 83 16:05:27 -182.934629 0.000102 BFGS: 84 16:05:27 -182.934629 0.000031 BFGS: 85 16:05:27 -182.934629 0.000009 BFGS: 86 16:05:27 -182.934629 0.000002 BFGS: 87 16:05:27 -182.934629 0.000001 BFGS: 88 16:05:27 -182.934629 0.000000 BFGS: 89 16:05:27 -182.934629 0.000000 BFGS: 90 16:05:27 -182.934629 0.000000 BFGS: 91 16:05:27 -182.934629 0.000000 Minimization converged after 91 steps. Maximum force component: 8.330868582237896e-09 eV/Angstrom Maximum stress component: 8.75466876454901e-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 = [[6.87802917e-01 0.00000000e+00 0.00000000e+00] [3.12197083e-01 1.69271187e-35 5.00000000e-01] [1.87802917e-01 5.00000000e-01 0.00000000e+00] [8.12197083e-01 5.00000000e-01 5.00000000e-01] [8.49443783e-17 6.52020356e-01 2.50000000e-01] [8.49443783e-17 3.47979644e-01 7.50000000e-01] [5.00000000e-01 1.52020356e-01 2.50000000e-01] [5.00000000e-01 8.47979644e-01 7.50000000e-01] [6.59626877e-01 2.19886650e-01 5.45564651e-01] [3.40373123e-01 7.80113350e-01 4.55646507e-02] [3.40373123e-01 2.19886650e-01 9.54435349e-01] [6.59626877e-01 7.80113350e-01 4.54435349e-01] [1.59626877e-01 7.19886650e-01 5.45564651e-01] [8.40373123e-01 2.80113350e-01 4.55646507e-02] [8.40373123e-01 7.19886650e-01 9.54435349e-01] [1.59626877e-01 2.80113350e-01 4.54435349e-01] [4.07228786e-01 1.63315025e-01 4.37250969e-01] [5.92771214e-01 8.36684975e-01 9.37250969e-01] [5.92771214e-01 1.63315025e-01 6.27490310e-02] [4.07228786e-01 8.36684975e-01 5.62749031e-01] [9.07228786e-01 6.63315025e-01 4.37250969e-01] [9.27712142e-02 3.36684975e-01 9.37250969e-01] [9.27712142e-02 6.63315025e-01 6.27490310e-02] [9.07228786e-01 3.36684975e-01 5.62749031e-01]] cellpar = Cell([4.940341580746644, 8.876201526280028, 8.201877309921475]) forces = [[ 8.48911746e-10 0.00000000e+00 0.00000000e+00] [-8.48911746e-10 0.00000000e+00 0.00000000e+00] [ 8.48911746e-10 4.37630523e-31 4.54931744e-31] [-8.48911746e-10 0.00000000e+00 0.00000000e+00] [-6.08944114e-32 1.58773810e-09 0.00000000e+00] [ 0.00000000e+00 -1.58773810e-09 0.00000000e+00] [ 0.00000000e+00 1.58773810e-09 -5.87620169e-31] [ 0.00000000e+00 -1.58773810e-09 0.00000000e+00] [-3.47214341e-11 1.77877388e-10 -1.64158175e-09] [ 3.47214341e-11 -1.77877388e-10 -1.64158175e-09] [ 3.47214341e-11 1.77877388e-10 1.64158175e-09] [-3.47214341e-11 -1.77877388e-10 1.64158175e-09] [-3.47214341e-11 1.77877388e-10 -1.64158175e-09] [ 3.47214341e-11 -1.77877388e-10 -1.64158175e-09] [ 3.47214341e-11 1.77877388e-10 1.64158175e-09] [-3.47214341e-11 -1.77877388e-10 1.64158175e-09] [-2.24464515e-09 4.40096562e-09 8.33086858e-09] [ 2.24464515e-09 -4.40096562e-09 8.33086858e-09] [ 2.24464515e-09 4.40096562e-09 -8.33086858e-09] [-2.24464515e-09 -4.40096562e-09 -8.33086858e-09] [-2.24464515e-09 4.40096562e-09 8.33086858e-09] [ 2.24464515e-09 -4.40096562e-09 8.33086858e-09] [ 2.24464515e-09 4.40096562e-09 -8.33086858e-09] [-2.24464515e-09 -4.40096562e-09 -8.33086858e-09]] stress = [6.44775553e-11 8.75466876e-11 2.23564990e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.6222762290018595 =============================================== ==== 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 16:05:33 -181.419336 1.752926 BFGS: 1 16:05:33 -181.770343 1.052475 BFGS: 2 16:05:33 -181.971779 0.380235 BFGS: 3 16:05:33 -181.985388 0.151807 BFGS: 4 16:05:34 -181.987811 0.082244 BFGS: 5 16:05:34 -181.988179 0.079357 BFGS: 6 16:05:34 -181.989960 0.064851 BFGS: 7 16:05:34 -181.990796 0.067746 BFGS: 8 16:05:34 -181.992585 0.083656 BFGS: 9 16:05:35 -181.994628 0.074947 BFGS: 10 16:05:35 -181.996659 0.055633 BFGS: 11 16:05:35 -181.997476 0.057076 BFGS: 12 16:05:35 -181.997682 0.054326 BFGS: 13 16:05:35 -181.997796 0.050481 BFGS: 14 16:05:35 -181.997997 0.042272 BFGS: 15 16:05:35 -181.998260 0.030273 BFGS: 16 16:05:35 -181.998480 0.019742 BFGS: 17 16:05:36 -181.998579 0.016428 BFGS: 18 16:05:36 -181.998629 0.016661 BFGS: 19 16:05:36 -181.998697 0.017534 BFGS: 20 16:05:36 -181.998822 0.023544 BFGS: 21 16:05:36 -181.999038 0.029208 BFGS: 22 16:05:36 -181.999366 0.028981 BFGS: 23 16:05:36 -181.999785 0.039765 BFGS: 24 16:05:36 -182.000209 0.038779 BFGS: 25 16:05:37 -182.000540 0.046296 BFGS: 26 16:05:37 -182.000777 0.049792 BFGS: 27 16:05:37 -182.001014 0.050936 BFGS: 28 16:05:37 -182.001413 0.050998 BFGS: 29 16:05:38 -182.002190 0.072475 BFGS: 30 16:05:38 -182.002993 0.072414 BFGS: 31 16:05:38 -182.004339 0.035042 BFGS: 32 16:05:39 -182.004657 0.012630 BFGS: 33 16:05:39 -182.004724 0.006158 BFGS: 34 16:05:39 -182.004728 0.004875 BFGS: 35 16:05:40 -182.004729 0.004786 BFGS: 36 16:05:40 -182.004731 0.004730 BFGS: 37 16:05:40 -182.004735 0.004570 BFGS: 38 16:05:40 -182.004743 0.003945 BFGS: 39 16:05:41 -182.004755 0.004338 BFGS: 40 16:05:41 -182.004765 0.002996 BFGS: 41 16:05:41 -182.004769 0.000918 BFGS: 42 16:05:41 -182.004769 0.000081 BFGS: 43 16:05:42 -182.004769 0.000008 BFGS: 44 16:05:42 -182.004769 0.000001 BFGS: 45 16:05:42 -182.004769 0.000000 BFGS: 46 16:05:43 -182.004769 0.000000 BFGS: 47 16:05:43 -182.004769 0.000000 BFGS: 48 16:05:43 -182.004769 0.000000 Minimization converged after 48 steps. Maximum force component: 1.8486879518539447e-09 eV/Angstrom Maximum stress component: 3.818320023261477e-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 = [[2.19838426e-01 1.21084954e-36 0.00000000e+00] [7.80161574e-01 0.00000000e+00 5.00000000e-01] [7.19838426e-01 5.00000000e-01 0.00000000e+00] [2.80161574e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.33396086e-01 2.50000000e-01] [8.58851300e-37 1.66603914e-01 7.50000000e-01] [5.00000000e-01 3.33396086e-01 2.50000000e-01] [5.00000000e-01 6.66603914e-01 7.50000000e-01] [7.01187581e-01 2.10383697e-01 8.79709422e-01] [2.98812419e-01 7.89616303e-01 3.79709422e-01] [2.98812419e-01 2.10383697e-01 6.20290578e-01] [7.01187581e-01 7.89616303e-01 1.20290578e-01] [2.01187581e-01 7.10383697e-01 8.79709422e-01] [7.98812419e-01 2.89616303e-01 3.79709422e-01] [7.98812419e-01 7.10383697e-01 6.20290578e-01] [2.01187581e-01 2.89616303e-01 1.20290578e-01] [8.20237436e-01 1.66709693e-01 6.27808654e-01] [1.79762564e-01 8.33290307e-01 1.27808654e-01] [1.79762564e-01 1.66709693e-01 8.72191346e-01] [8.20237436e-01 8.33290307e-01 3.72191346e-01] [3.20237436e-01 6.66709693e-01 6.27808654e-01] [6.79762564e-01 3.33290307e-01 1.27808654e-01] [6.79762564e-01 6.66709693e-01 8.72191346e-01] [3.20237436e-01 3.33290307e-01 3.72191346e-01]] cellpar = Cell([8.373814428646345, 8.72347998131009, 4.780175495059259]) forces = [[ 2.56577593e-10 0.00000000e+00 0.00000000e+00] [-2.56577593e-10 0.00000000e+00 0.00000000e+00] [ 2.56577593e-10 1.61287789e-31 4.71361696e-31] [-2.56577593e-10 0.00000000e+00 4.71361696e-31] [ 0.00000000e+00 -8.16473313e-11 0.00000000e+00] [ 0.00000000e+00 8.16473313e-11 0.00000000e+00] [ 0.00000000e+00 -8.16473313e-11 0.00000000e+00] [ 0.00000000e+00 8.16473313e-11 0.00000000e+00] [ 1.34828233e-09 -1.16882291e-09 -1.84868795e-09] [-1.34828233e-09 1.16882291e-09 -1.84868795e-09] [-1.34828233e-09 -1.16882291e-09 1.84868795e-09] [ 1.34828233e-09 1.16882291e-09 1.84868795e-09] [ 1.34828233e-09 -1.16882291e-09 -1.84868795e-09] [-1.34828233e-09 1.16882291e-09 -1.84868795e-09] [-1.34828233e-09 -1.16882291e-09 1.84868795e-09] [ 1.34828233e-09 1.16882291e-09 1.84868795e-09] [-5.28088032e-10 -3.13329244e-10 1.71591736e-09] [ 5.28088032e-10 3.13329244e-10 1.71591736e-09] [ 5.28088032e-10 -3.13329244e-10 -1.71591736e-09] [-5.28088032e-10 3.13329244e-10 -1.71591736e-09] [-5.28088032e-10 -3.13329244e-10 1.71591736e-09] [ 5.28088032e-10 3.13329244e-10 1.71591736e-09] [ 5.28088032e-10 -3.13329244e-10 -1.71591736e-09] [-5.28088032e-10 3.13329244e-10 -1.71591736e-09]] stress = [ 2.36401168e-11 -3.81832002e-11 -4.79570505e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.583532059230108 =============================================== ==== 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 16:05:51 -182.482068 0.604566 BFGS: 1 16:05:52 -182.525604 0.463468 BFGS: 2 16:05:52 -182.566086 0.349334 BFGS: 3 16:05:52 -182.573431 0.300082 BFGS: 4 16:05:52 -182.579928 0.234335 BFGS: 5 16:05:53 -182.583857 0.197563 BFGS: 6 16:05:53 -182.591655 0.141149 BFGS: 7 16:05:53 -182.597519 0.109072 BFGS: 8 16:05:53 -182.601909 0.079994 BFGS: 9 16:05:53 -182.604575 0.077429 BFGS: 10 16:05:54 -182.606928 0.074179 BFGS: 11 16:05:54 -182.609384 0.088496 BFGS: 12 16:05:54 -182.612956 0.117079 BFGS: 13 16:05:54 -182.618544 0.134684 BFGS: 14 16:05:55 -182.625217 0.121961 BFGS: 15 16:05:55 -182.631309 0.120614 BFGS: 16 16:05:55 -182.634303 0.109381 BFGS: 17 16:05:55 -182.636186 0.076303 BFGS: 18 16:05:56 -182.637885 0.081514 BFGS: 19 16:05:56 -182.639802 0.068547 BFGS: 20 16:05:56 -182.641035 0.067846 BFGS: 21 16:05:57 -182.641868 0.075719 BFGS: 22 16:05:57 -182.643020 0.080903 BFGS: 23 16:05:57 -182.645930 0.145718 BFGS: 24 16:05:57 -182.652923 0.271495 BFGS: 25 16:05:57 -182.660608 0.357976 BFGS: 26 16:05:58 -182.669937 0.421862 BFGS: 27 16:05:58 -182.680969 0.458376 BFGS: 28 16:05:58 -182.694141 0.465984 BFGS: 29 16:05:58 -182.709343 0.434477 BFGS: 30 16:05:59 -182.724349 0.360118 BFGS: 31 16:05:59 -182.737633 0.230000 BFGS: 32 16:05:59 -182.744565 0.110720 BFGS: 33 16:05:59 -182.745327 0.148203 BFGS: 34 16:05:59 -182.746448 0.118344 BFGS: 35 16:06:00 -182.747111 0.114541 BFGS: 36 16:06:00 -182.750812 0.097081 BFGS: 37 16:06:00 -182.755365 0.075315 BFGS: 38 16:06:00 -182.760768 0.050955 BFGS: 39 16:06:01 -182.765292 0.046788 BFGS: 40 16:06:01 -182.768771 0.034829 BFGS: 41 16:06:01 -182.770657 0.014335 BFGS: 42 16:06:01 -182.770873 0.010571 BFGS: 43 16:06:01 -182.770896 0.011944 BFGS: 44 16:06:02 -182.770914 0.013321 BFGS: 45 16:06:02 -182.770938 0.014861 BFGS: 46 16:06:02 -182.770995 0.015585 BFGS: 47 16:06:02 -182.771080 0.013069 BFGS: 48 16:06:03 -182.771158 0.006619 BFGS: 49 16:06:03 -182.771188 0.001669 BFGS: 50 16:06:03 -182.771191 0.000267 BFGS: 51 16:06:03 -182.771192 0.000049 BFGS: 52 16:06:04 -182.771192 0.000014 BFGS: 53 16:06:04 -182.771192 0.000005 BFGS: 54 16:06:04 -182.771192 0.000000 BFGS: 55 16:06:04 -182.771192 0.000000 BFGS: 56 16:06:04 -182.771192 0.000000 Minimization converged after 56 steps. Maximum force component: 4.4992094340532565e-09 eV/Angstrom Maximum stress component: 2.278369630363378e-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 = [[5.26865147e-01 0.00000000e+00 1.54074396e-33] [4.73134853e-01 1.05353681e-35 5.00000000e-01] [2.68651469e-02 5.00000000e-01 1.54074396e-33] [9.73134853e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.79843444e-01 2.50000000e-01] [1.88078953e-36 3.20156556e-01 7.50000000e-01] [5.00000000e-01 1.79843444e-01 2.50000000e-01] [5.00000000e-01 8.20156556e-01 7.50000000e-01] [6.19162533e-01 2.81740637e-01 5.35076903e-01] [3.80837467e-01 7.18259363e-01 3.50769029e-02] [3.80837467e-01 2.81740637e-01 9.64923097e-01] [6.19162533e-01 7.18259363e-01 4.64923097e-01] [1.19162533e-01 7.81740637e-01 5.35076903e-01] [8.80837467e-01 2.18259363e-01 3.50769029e-02] [8.80837467e-01 7.81740637e-01 9.64923097e-01] [1.19162533e-01 2.18259363e-01 4.64923097e-01] [4.25636961e-01 1.69070482e-01 4.37490615e-01] [5.74363039e-01 8.30929518e-01 9.37490615e-01] [5.74363039e-01 1.69070482e-01 6.25093850e-02] [4.25636961e-01 8.30929518e-01 5.62509385e-01] [9.25636961e-01 6.69070482e-01 4.37490615e-01] [7.43630388e-02 3.30929518e-01 9.37490615e-01] [7.43630388e-02 6.69070482e-01 6.25093850e-02] [9.25636961e-01 3.30929518e-01 5.62509385e-01]] cellpar = Cell([4.991292842214903, 8.902196933922013, 8.334626971415599]) forces = [[-2.23682047e-09 0.00000000e+00 0.00000000e+00] [ 2.23682047e-09 0.00000000e+00 0.00000000e+00] [-2.23682047e-09 0.00000000e+00 0.00000000e+00] [ 2.23682047e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -7.61209193e-10 0.00000000e+00] [ 0.00000000e+00 7.61209193e-10 0.00000000e+00] [ 0.00000000e+00 -7.61209193e-10 0.00000000e+00] [-3.07612171e-32 7.61209193e-10 0.00000000e+00] [-2.53951115e-09 -7.17546328e-10 2.81829974e-09] [ 2.53951115e-09 7.17546328e-10 2.81829974e-09] [ 2.53951115e-09 -7.17546328e-10 -2.81829974e-09] [-2.53951115e-09 7.17546328e-10 -2.81829974e-09] [-2.53951115e-09 -7.17546328e-10 2.81829974e-09] [ 2.53951115e-09 7.17546328e-10 2.81829974e-09] [ 2.53951115e-09 -7.17546328e-10 -2.81829974e-09] [-2.53951115e-09 7.17546328e-10 -2.81829974e-09] [ 1.20587416e-09 9.12896339e-10 4.49920943e-09] [-1.20587416e-09 -9.12896339e-10 4.49920943e-09] [-1.20587416e-09 9.12896339e-10 -4.49920943e-09] [ 1.20587416e-09 -9.12896339e-10 -4.49920943e-09] [ 1.20587416e-09 9.12896339e-10 4.49920943e-09] [-1.20587416e-09 -9.12896339e-10 4.49920943e-09] [-1.20587416e-09 9.12896339e-10 -4.49920943e-09] [ 1.20587416e-09 -9.12896339e-10 -4.49920943e-09]] stress = [-1.01285769e-10 -1.32831601e-10 -2.27836963e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.615466316691639 =============================================== Parameter sets [0] 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 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2