element(s): ['B'] AFLOW prototype label: A_tP50_134_a2m2n Parameter names: ['a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8519', '0.55774466', '0.12129004', '0.14232422', '0.0042195408', '0.3254531', '0.079671614', '0.33606782', '0.6547272', '0.97830738', '0.33279554', '0.3386069'] Parameter values for parameter set 1: ['8.6218', '0.58752233', '0.62050686', '0.13377229', '0.50415651', '0.3341878', '0.57867604', '0.83218603', '0.65377966', '0.47734083', '0.83146523', '0.34300915'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.37129004 0.37129004 0.39232422] [0.25421954 0.25421954 0.5754531 ] [0.82967161 0.58606782 0.4047272 ] [0.72830738 0.58279554 0.0886069 ]] spacegroup = 134 cell = [[8.8519, 0, 0], [0, 8.8519, 0], [0, 0, 4.9371]] ========================================= Step Time Energy fmax BFGS: 0 16:59:30 -335.516135 4.692381 BFGS: 1 16:59:31 -340.712581 1.755841 BFGS: 2 16:59:31 -339.895960 2.782641 BFGS: 3 16:59:31 -341.195008 1.781144 BFGS: 4 16:59:31 -340.966312 2.041650 BFGS: 5 16:59:31 -341.497364 1.281493 BFGS: 6 16:59:31 -341.616292 0.988406 BFGS: 7 16:59:31 -341.742862 0.423093 BFGS: 8 16:59:31 -341.868506 0.686954 BFGS: 9 16:59:31 -341.928015 0.704003 BFGS: 10 16:59:31 -341.978274 0.702211 BFGS: 11 16:59:31 -342.048784 0.299005 BFGS: 12 16:59:31 -342.107133 0.414297 BFGS: 13 16:59:32 -342.166567 0.447805 BFGS: 14 16:59:32 -342.219669 0.417830 BFGS: 15 16:59:32 -342.265597 0.368514 BFGS: 16 16:59:32 -342.304689 0.319067 BFGS: 17 16:59:32 -342.338111 0.279439 BFGS: 18 16:59:32 -342.367267 0.255435 BFGS: 19 16:59:32 -342.392296 0.249903 BFGS: 20 16:59:32 -342.419448 0.281888 BFGS: 21 16:59:32 -342.447253 0.341634 BFGS: 22 16:59:32 -342.477635 0.411286 BFGS: 23 16:59:32 -342.509500 0.483498 BFGS: 24 16:59:32 -342.540871 0.542609 BFGS: 25 16:59:32 -342.570424 0.572062 BFGS: 26 16:59:33 -342.599082 0.568768 BFGS: 27 16:59:33 -342.626942 0.521708 BFGS: 28 16:59:33 -342.655388 0.426636 BFGS: 29 16:59:33 -342.681072 0.309797 BFGS: 30 16:59:33 -342.698951 0.155418 BFGS: 31 16:59:33 -342.707768 0.190321 BFGS: 32 16:59:33 -342.720869 0.211900 BFGS: 33 16:59:33 -342.731606 0.171402 BFGS: 34 16:59:33 -342.737863 0.104058 BFGS: 35 16:59:34 -342.741085 0.063773 BFGS: 36 16:59:34 -342.743064 0.068584 BFGS: 37 16:59:34 -342.745121 0.084601 BFGS: 38 16:59:34 -342.747195 0.093830 BFGS: 39 16:59:34 -342.749276 0.122016 BFGS: 40 16:59:34 -342.751822 0.139745 BFGS: 41 16:59:34 -342.755333 0.135482 BFGS: 42 16:59:34 -342.759544 0.102062 BFGS: 43 16:59:34 -342.764113 0.066598 BFGS: 44 16:59:35 -342.775876 0.176406 BFGS: 45 16:59:35 -342.777847 0.768145 BFGS: 46 16:59:35 -342.787791 0.198482 BFGS: 47 16:59:35 -342.802399 0.271886 BFGS: 48 16:59:35 -342.817441 0.434355 BFGS: 49 16:59:35 -342.828507 0.224710 BFGS: 50 16:59:35 -342.836235 0.107292 BFGS: 51 16:59:35 -342.838136 0.097659 BFGS: 52 16:59:35 -342.839287 0.091479 BFGS: 53 16:59:36 -342.842133 0.149775 BFGS: 54 16:59:37 -342.843564 0.156499 BFGS: 55 16:59:37 -342.845337 0.144455 BFGS: 56 16:59:38 -342.847387 0.126141 BFGS: 57 16:59:38 -342.851346 0.102568 BFGS: 58 16:59:39 -342.857151 0.090831 BFGS: 59 16:59:39 -342.863014 0.094494 BFGS: 60 16:59:40 -342.869026 0.103051 BFGS: 61 16:59:40 -342.875041 0.112276 BFGS: 62 16:59:41 -342.880960 0.120035 BFGS: 63 16:59:41 -342.886733 0.125727 BFGS: 64 16:59:41 -342.892333 0.129297 BFGS: 65 16:59:42 -342.897742 0.130891 BFGS: 66 16:59:42 -342.902949 0.130716 BFGS: 67 16:59:43 -342.907940 0.128983 BFGS: 68 16:59:43 -342.912706 0.125885 BFGS: 69 16:59:44 -342.917232 0.121590 BFGS: 70 16:59:44 -342.921400 0.108063 BFGS: 71 16:59:44 -342.924522 0.092504 BFGS: 72 16:59:44 -342.927391 0.084525 BFGS: 73 16:59:45 -342.930011 0.075026 BFGS: 74 16:59:45 -342.932386 0.066093 BFGS: 75 16:59:45 -342.934504 0.056766 BFGS: 76 16:59:45 -342.936351 0.047177 BFGS: 77 16:59:45 -342.937907 0.037170 BFGS: 78 16:59:46 -342.939150 0.026750 BFGS: 79 16:59:46 -342.940055 0.015906 BFGS: 80 16:59:47 -342.940594 0.007027 BFGS: 81 16:59:47 -342.940740 0.005843 BFGS: 82 16:59:47 -342.940771 0.005930 BFGS: 83 16:59:48 -342.940815 0.004368 BFGS: 84 16:59:48 -342.940824 0.002941 BFGS: 85 16:59:49 -342.940831 0.001142 BFGS: 86 16:59:49 -342.940834 0.000857 BFGS: 87 16:59:50 -342.940836 0.000984 BFGS: 88 16:59:50 -342.940836 0.000721 BFGS: 89 16:59:51 -342.940836 0.000380 BFGS: 90 16:59:51 -342.940836 0.000245 BFGS: 91 16:59:52 -342.940836 0.000115 BFGS: 92 16:59:52 -342.940836 0.000047 BFGS: 93 16:59:53 -342.940836 0.000019 BFGS: 94 16:59:53 -342.940836 0.000009 BFGS: 95 16:59:54 -342.940836 0.000006 BFGS: 96 16:59:54 -342.940836 0.000003 BFGS: 97 16:59:55 -342.940836 0.000001 BFGS: 98 16:59:55 -342.940836 0.000000 BFGS: 99 16:59:56 -342.940836 0.000000 BFGS: 100 16:59:56 -342.940836 0.000000 BFGS: 101 16:59:56 -342.940836 0.000000 Minimization converged after 101 steps. Maximum force component: 4.188518703134067e-09 eV/Angstrom Maximum stress component: 1.1638043090553327e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[9.91452957e-34 2.69623935e-33 3.17742955e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.85355604e-01 3.85355604e-01 3.46801905e-01] [6.14644396e-01 6.14644396e-01 3.46801905e-01] [1.14644396e-01 8.85355604e-01 8.46801905e-01] [8.85355604e-01 1.14644396e-01 8.46801905e-01] [6.14644396e-01 3.85355604e-01 6.53198095e-01] [3.85355604e-01 6.14644396e-01 6.53198095e-01] [8.85355604e-01 8.85355604e-01 1.53198095e-01] [1.14644396e-01 1.14644396e-01 1.53198095e-01] [2.76557857e-01 2.76557857e-01 5.83227131e-01] [7.23442143e-01 7.23442143e-01 5.83227131e-01] [2.23442143e-01 7.76557857e-01 8.32271305e-02] [7.76557857e-01 2.23442143e-01 8.32271305e-02] [7.23442143e-01 2.76557857e-01 4.16772869e-01] [2.76557857e-01 7.23442143e-01 4.16772869e-01] [7.76557857e-01 7.76557857e-01 9.16772869e-01] [2.23442143e-01 2.23442143e-01 9.16772869e-01] [8.20252474e-01 5.79247504e-01 3.83830643e-01] [1.79747526e-01 4.20752496e-01 3.83830643e-01] [9.20752496e-01 3.20252474e-01 8.83830643e-01] [7.92475040e-02 6.79747526e-01 8.83830643e-01] [1.79747526e-01 5.79247504e-01 6.16169357e-01] [8.20252474e-01 4.20752496e-01 6.16169357e-01] [7.92475040e-02 3.20252474e-01 1.16169357e-01] [9.20752496e-01 6.79747526e-01 1.16169357e-01] [6.79747526e-01 9.20752496e-01 1.16169357e-01] [3.20252474e-01 7.92475040e-02 1.16169357e-01] [5.79247504e-01 1.79747526e-01 6.16169357e-01] [4.20752496e-01 8.20252474e-01 6.16169357e-01] [3.20252474e-01 9.20752496e-01 8.83830643e-01] [6.79747526e-01 7.92475040e-02 8.83830643e-01] [4.20752496e-01 1.79747526e-01 3.83830643e-01] [5.79247504e-01 8.20252474e-01 3.83830643e-01] [7.36981868e-01 5.93180109e-01 6.64497220e-02] [2.63018132e-01 4.06819891e-01 6.64497220e-02] [9.06819891e-01 2.36981868e-01 5.66449722e-01] [9.31801095e-02 7.63018132e-01 5.66449722e-01] [2.63018132e-01 5.93180109e-01 9.33550278e-01] [7.36981868e-01 4.06819891e-01 9.33550278e-01] [9.31801095e-02 2.36981868e-01 4.33550278e-01] [9.06819891e-01 7.63018132e-01 4.33550278e-01] [7.63018132e-01 9.06819891e-01 4.33550278e-01] [2.36981868e-01 9.31801095e-02 4.33550278e-01] [5.93180109e-01 2.63018132e-01 9.33550278e-01] [4.06819891e-01 7.36981868e-01 9.33550278e-01] [2.36981868e-01 9.06819891e-01 5.66449722e-01] [7.63018132e-01 9.31801095e-02 5.66449722e-01] [4.06819891e-01 2.63018132e-01 6.64497220e-02] [5.93180109e-01 7.36981868e-01 6.64497220e-02]] cellpar = Cell([[8.520910544879465, -1.1205932585355346e-35, 9.716495140674055e-39], [-2.6945577157753595e-36, 8.52091054487946, 3.2547487583631564e-18], [1.27768394032801e-37, 1.760251820350325e-18, 5.018386231095383]]) forces = [[-4.20113325e-31 5.52495133e-67 -4.79060197e-70] [ 1.26033998e-30 -1.65748540e-66 1.43718059e-69] [-1.39009788e-09 -1.39009788e-09 3.92171810e-09] [ 1.39009788e-09 1.39009788e-09 3.92171810e-09] [ 1.39009788e-09 -1.39009788e-09 3.92171810e-09] [-1.39009788e-09 1.39009788e-09 3.92171810e-09] [ 1.39009788e-09 -1.39009788e-09 -3.92171810e-09] [-1.39009788e-09 1.39009788e-09 -3.92171810e-09] [-1.39009788e-09 -1.39009788e-09 -3.92171810e-09] [ 1.39009788e-09 1.39009788e-09 -3.92171810e-09] [ 2.65876418e-09 2.65876418e-09 -3.77985848e-09] [-2.65876418e-09 -2.65876418e-09 -3.77985848e-09] [-2.65876418e-09 2.65876418e-09 -3.77985848e-09] [ 2.65876418e-09 -2.65876418e-09 -3.77985848e-09] [-2.65876418e-09 2.65876418e-09 3.77985848e-09] [ 2.65876418e-09 -2.65876418e-09 3.77985848e-09] [ 2.65876418e-09 2.65876418e-09 3.77985848e-09] [-2.65876418e-09 -2.65876418e-09 3.77985848e-09] [-4.18851870e-09 4.39910371e-10 -1.41267706e-10] [ 4.18851870e-09 -4.39910371e-10 -1.41267706e-10] [-4.39910371e-10 -4.18851870e-09 -1.41267706e-10] [ 4.39910371e-10 4.18851870e-09 -1.41267706e-10] [ 4.18851870e-09 4.39910371e-10 1.41267706e-10] [-4.18851870e-09 -4.39910371e-10 1.41267706e-10] [ 4.39910371e-10 -4.18851870e-09 1.41267706e-10] [-4.39910371e-10 4.18851870e-09 1.41267706e-10] [ 4.18851870e-09 -4.39910371e-10 1.41267706e-10] [-4.18851870e-09 4.39910371e-10 1.41267706e-10] [ 4.39910371e-10 4.18851870e-09 1.41267706e-10] [-4.39910371e-10 -4.18851870e-09 1.41267706e-10] [-4.18851870e-09 -4.39910371e-10 -1.41267706e-10] [ 4.18851870e-09 4.39910371e-10 -1.41267706e-10] [-4.39910371e-10 4.18851870e-09 -1.41267706e-10] [ 4.39910371e-10 -4.18851870e-09 -1.41267706e-10] [ 1.25964662e-09 -1.23336773e-09 1.19456023e-09] [-1.25964662e-09 1.23336773e-09 1.19456023e-09] [ 1.23336773e-09 1.25964662e-09 1.19456023e-09] [-1.23336773e-09 -1.25964662e-09 1.19456023e-09] [-1.25964662e-09 -1.23336773e-09 -1.19456023e-09] [ 1.25964662e-09 1.23336773e-09 -1.19456023e-09] [-1.23336773e-09 1.25964662e-09 -1.19456023e-09] [ 1.23336773e-09 -1.25964662e-09 -1.19456023e-09] [-1.25964662e-09 1.23336773e-09 -1.19456023e-09] [ 1.25964662e-09 -1.23336773e-09 -1.19456023e-09] [-1.23336773e-09 -1.25964662e-09 -1.19456023e-09] [ 1.23336773e-09 1.25964662e-09 -1.19456023e-09] [ 1.25964662e-09 1.23336773e-09 1.19456023e-09] [-1.25964662e-09 -1.23336773e-09 1.19456023e-09] [ 1.23336773e-09 -1.25964662e-09 1.19456023e-09] [-1.23336773e-09 1.25964662e-09 1.19456023e-09]] stress = [ 2.29109924e-11 2.29109924e-11 -1.16380431e-10 8.11171857e-29 -4.61201120e-33 3.28863566e-51] energy per atom = -6.707550355012844 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0.87050686 0.87050686 0.38377229] [0.75415651 0.75415651 0.5841878 ] [0.32867604 0.08218603 0.40377966] [0.22734083 0.08146523 0.09300915]] spacegroup = 134 cell = [[8.6218, 0, 0], [0, 8.6218, 0], [0, 0, 5.0655]] ========================================= Step Time Energy fmax BFGS: 0 16:59:59 -325.645585 4.911141 BFGS: 1 16:59:59 -332.233853 2.173181 BFGS: 2 17:00:00 -331.851900 4.690781 BFGS: 3 17:00:00 -333.862822 1.908001 BFGS: 4 17:00:00 -335.245971 2.593586 BFGS: 5 17:00:00 -336.241099 2.741718 BFGS: 6 17:00:01 -337.200283 2.747253 BFGS: 7 17:00:01 -337.722676 2.717237 BFGS: 8 17:00:02 -338.145659 2.660346 BFGS: 9 17:00:02 -338.535466 2.580711 BFGS: 10 17:00:02 -338.914909 2.448163 BFGS: 11 17:00:03 -339.295756 2.318274 BFGS: 12 17:00:03 -339.690105 2.198495 BFGS: 13 17:00:03 -340.060825 2.240283 BFGS: 14 17:00:04 -340.379515 2.400851 BFGS: 15 17:00:04 -340.670687 2.546732 BFGS: 16 17:00:04 -340.954512 2.629856 BFGS: 17 17:00:05 -341.237300 2.664096 BFGS: 18 17:00:05 -341.514425 2.668406 BFGS: 19 17:00:06 -341.786006 2.645504 BFGS: 20 17:00:06 -342.050057 2.604297 BFGS: 21 17:00:06 -342.307222 2.545739 BFGS: 22 17:00:07 -342.557344 2.470618 BFGS: 23 17:00:07 -342.800170 2.378306 BFGS: 24 17:00:07 -343.036243 2.264122 BFGS: 25 17:00:08 -343.266021 2.120814 BFGS: 26 17:00:08 -343.490031 1.942750 BFGS: 27 17:00:08 -343.705836 1.733392 BFGS: 28 17:00:09 -343.914617 1.506800 BFGS: 29 17:00:09 -344.099527 1.214814 BFGS: 30 17:00:09 -344.292514 1.040024 BFGS: 31 17:00:10 -344.461257 0.814035 BFGS: 32 17:00:10 -344.621704 0.631755 BFGS: 33 17:00:10 -344.773593 0.489663 BFGS: 34 17:00:11 -344.916669 0.480165 BFGS: 35 17:00:11 -345.050402 0.463931 BFGS: 36 17:00:11 -345.172906 0.429662 BFGS: 37 17:00:12 -345.284263 0.386578 BFGS: 38 17:00:12 -345.385295 0.335733 BFGS: 39 17:00:12 -345.476207 0.280252 BFGS: 40 17:00:12 -345.557246 0.223091 BFGS: 41 17:00:13 -345.628728 0.234258 BFGS: 42 17:00:13 -345.690999 0.267020 BFGS: 43 17:00:13 -345.743715 0.291251 BFGS: 44 17:00:14 -345.783540 0.290365 BFGS: 45 17:00:14 -345.812925 0.262678 BFGS: 46 17:00:14 -345.832926 0.226202 BFGS: 47 17:00:14 -345.843534 0.198935 BFGS: 48 17:00:15 -345.846904 0.191008 BFGS: 49 17:00:15 -345.856044 0.127512 BFGS: 50 17:00:16 -345.858093 0.091811 BFGS: 51 17:00:16 -345.859604 0.061380 BFGS: 52 17:00:16 -345.860423 0.045951 BFGS: 53 17:00:17 -345.861051 0.045624 BFGS: 54 17:00:17 -345.861532 0.044470 BFGS: 55 17:00:17 -345.861940 0.055646 BFGS: 56 17:00:18 -345.862308 0.068403 BFGS: 57 17:00:18 -345.862616 0.074702 BFGS: 58 17:00:18 -345.862890 0.075663 BFGS: 59 17:00:19 -345.863270 0.074065 BFGS: 60 17:00:19 -345.863947 0.069436 BFGS: 61 17:00:19 -345.865014 0.060441 BFGS: 62 17:00:20 -345.866158 0.060696 BFGS: 63 17:00:20 -345.866977 0.046826 BFGS: 64 17:00:20 -345.867558 0.033430 BFGS: 65 17:00:21 -345.868119 0.038591 BFGS: 66 17:00:21 -345.868642 0.031886 BFGS: 67 17:00:21 -345.868907 0.015428 BFGS: 68 17:00:22 -345.868975 0.016416 BFGS: 69 17:00:22 -345.868996 0.016170 BFGS: 70 17:00:22 -345.869013 0.015136 BFGS: 71 17:00:23 -345.869025 0.014193 BFGS: 72 17:00:23 -345.869030 0.014209 BFGS: 73 17:00:23 -345.869032 0.014477 BFGS: 74 17:00:24 -345.869033 0.014274 BFGS: 75 17:00:24 -345.869033 0.013863 BFGS: 76 17:00:24 -345.869033 0.012676 BFGS: 77 17:00:25 -345.869033 0.012420 BFGS: 78 17:00:25 -345.869033 0.012130 BFGS: 79 17:00:25 -345.869033 0.012060 BFGS: 80 17:00:26 -345.869034 0.012012 BFGS: 81 17:00:26 -345.869034 0.012097 BFGS: 82 17:00:27 -345.869034 0.012234 BFGS: 83 17:00:27 -345.869034 0.012300 BFGS: 84 17:00:28 -345.869034 0.012365 BFGS: 85 17:00:28 -345.869034 0.012373 BFGS: 86 17:00:29 -345.869034 0.012415 BFGS: 87 17:00:29 -345.869034 0.012448 BFGS: 88 17:00:30 -345.869034 0.012522 BFGS: 89 17:00:30 -345.869034 0.012628 BFGS: 90 17:00:30 -345.869034 0.012809 BFGS: 91 17:00:31 -345.869034 0.013095 BFGS: 92 17:00:31 -345.869034 0.013559 BFGS: 93 17:00:32 -345.869035 0.014304 BFGS: 94 17:00:32 -345.869036 0.015500 BFGS: 95 17:00:33 -345.869041 0.017396 BFGS: 96 17:00:33 -345.869053 0.020346 BFGS: 97 17:00:34 -345.869084 0.024728 BFGS: 98 17:00:34 -345.869159 0.030509 BFGS: 99 17:00:35 -345.869321 0.043966 BFGS: 100 17:00:35 -345.869592 0.052214 BFGS: 101 17:00:36 -345.869860 0.039129 BFGS: 102 17:00:36 -345.869978 0.014205 BFGS: 103 17:00:37 -345.869996 0.001689 BFGS: 104 17:00:37 -345.869996 0.000099 BFGS: 105 17:00:38 -345.869996 0.000021 BFGS: 106 17:00:39 -345.869996 0.000002 BFGS: 107 17:00:39 -345.869996 0.000000 BFGS: 108 17:00:40 -345.869996 0.000000 BFGS: 109 17:00:40 -345.869996 0.000000 Minimization converged after 109 steps. Maximum force component: 2.411100729777953e-09 eV/Angstrom Maximum stress component: 1.3930190979029767e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.85692736 0.85692736 0.43839852] [0.14307264 0.14307264 0.43839852] [0.64307264 0.35692736 0.93839852] [0.35692736 0.64307264 0.93839852] [0.14307264 0.85692736 0.56160148] [0.85692736 0.14307264 0.56160148] [0.35692736 0.35692736 0.06160148] [0.64307264 0.64307264 0.06160148] [0.72962802 0.72962802 0.58118447] [0.27037198 0.27037198 0.58118447] [0.77037198 0.22962802 0.08118447] [0.22962802 0.77037198 0.08118447] [0.27037198 0.72962802 0.41881553] [0.72962802 0.27037198 0.41881553] [0.22962802 0.22962802 0.91881553] [0.77037198 0.77037198 0.91881553] [0.34495139 0.09759198 0.41652973] [0.65504861 0.90240802 0.41652973] [0.40240802 0.84495139 0.91652973] [0.59759198 0.15504861 0.91652973] [0.65504861 0.09759198 0.58347027] [0.34495139 0.90240802 0.58347027] [0.59759198 0.84495139 0.08347027] [0.40240802 0.15504861 0.08347027] [0.15504861 0.40240802 0.08347027] [0.84495139 0.59759198 0.08347027] [0.09759198 0.65504861 0.58347027] [0.90240802 0.34495139 0.58347027] [0.84495139 0.40240802 0.91652973] [0.15504861 0.59759198 0.91652973] [0.90240802 0.65504861 0.41652973] [0.09759198 0.34495139 0.41652973] [0.20635987 0.05913905 0.14212811] [0.79364013 0.94086095 0.14212811] [0.44086095 0.70635987 0.64212811] [0.55913905 0.29364013 0.64212811] [0.79364013 0.05913905 0.85787189] [0.20635987 0.94086095 0.85787189] [0.55913905 0.70635987 0.35787189] [0.44086095 0.29364013 0.35787189] [0.29364013 0.44086095 0.35787189] [0.70635987 0.55913905 0.35787189] [0.05913905 0.79364013 0.85787189] [0.94086095 0.20635987 0.85787189] [0.70635987 0.44086095 0.64212811] [0.29364013 0.55913905 0.64212811] [0.94086095 0.79364013 0.14212811] [0.05913905 0.20635987 0.14212811]] cellpar = Cell([[8.216624451546467, 3.697997858976273e-36, 2.416226422034772e-38], [2.0024328396453396e-35, 8.216624451546487, 8.390436315508069e-20], [3.474435355235846e-37, 5.0191478572404584e-20, 4.984781034269442]]) forces = [[ 8.10221725e-31 -1.48477857e-50 -1.47461208e-30] [-1.01277716e-30 -1.48477857e-50 -1.47461208e-30] [ 9.53793029e-10 9.53793029e-10 6.39453087e-10] [-9.53793029e-10 -9.53793029e-10 6.39453087e-10] [-9.53793029e-10 9.53793029e-10 6.39453087e-10] [ 9.53793029e-10 -9.53793029e-10 6.39453087e-10] [-9.53793029e-10 9.53793029e-10 -6.39453087e-10] [ 9.53793029e-10 -9.53793029e-10 -6.39453087e-10] [ 9.53793029e-10 9.53793029e-10 -6.39453087e-10] [-9.53793029e-10 -9.53793029e-10 -6.39453087e-10] [ 4.75079097e-10 4.75079097e-10 3.54360283e-10] [-4.75079097e-10 -4.75079097e-10 3.54360283e-10] [-4.75079097e-10 4.75079097e-10 3.54360283e-10] [ 4.75079097e-10 -4.75079097e-10 3.54360283e-10] [-4.75079097e-10 4.75079097e-10 -3.54360283e-10] [ 4.75079097e-10 -4.75079097e-10 -3.54360283e-10] [ 4.75079097e-10 4.75079097e-10 -3.54360283e-10] [-4.75079097e-10 -4.75079097e-10 -3.54360283e-10] [ 1.43916469e-10 8.08743910e-10 -1.20309917e-09] [-1.43916469e-10 -8.08743910e-10 -1.20309917e-09] [-8.08743910e-10 1.43916469e-10 -1.20309917e-09] [ 8.08743910e-10 -1.43916469e-10 -1.20309917e-09] [-1.43916469e-10 8.08743910e-10 1.20309917e-09] [ 1.43916469e-10 -8.08743910e-10 1.20309917e-09] [ 8.08743910e-10 1.43916469e-10 1.20309917e-09] [-8.08743910e-10 -1.43916469e-10 1.20309917e-09] [-1.43916469e-10 -8.08743910e-10 1.20309917e-09] [ 1.43916469e-10 8.08743910e-10 1.20309917e-09] [ 8.08743910e-10 -1.43916469e-10 1.20309917e-09] [-8.08743910e-10 1.43916469e-10 1.20309917e-09] [ 1.43916469e-10 -8.08743910e-10 -1.20309917e-09] [-1.43916469e-10 8.08743910e-10 -1.20309917e-09] [-8.08743910e-10 -1.43916469e-10 -1.20309917e-09] [ 8.08743910e-10 1.43916469e-10 -1.20309917e-09] [ 2.41110073e-09 -2.70210684e-10 6.61718634e-10] [-2.41110073e-09 2.70210684e-10 6.61718634e-10] [ 2.70210684e-10 2.41110073e-09 6.61718634e-10] [-2.70210684e-10 -2.41110073e-09 6.61718634e-10] [-2.41110073e-09 -2.70210684e-10 -6.61718634e-10] [ 2.41110073e-09 2.70210684e-10 -6.61718634e-10] [-2.70210684e-10 2.41110073e-09 -6.61718634e-10] [ 2.70210684e-10 -2.41110073e-09 -6.61718634e-10] [-2.41110073e-09 2.70210684e-10 -6.61718634e-10] [ 2.41110073e-09 -2.70210684e-10 -6.61718634e-10] [-2.70210684e-10 -2.41110073e-09 -6.61718634e-10] [ 2.70210684e-10 2.41110073e-09 -6.61718634e-10] [ 2.41110073e-09 2.70210684e-10 6.61718634e-10] [-2.41110073e-09 -2.70210684e-10 6.61718634e-10] [ 2.70210684e-10 -2.41110073e-09 6.61718634e-10] [-2.70210684e-10 2.41110073e-09 6.61718634e-10]] stress = [-1.39301910e-10 -1.39301910e-10 -2.52199091e-11 4.06040937e-28 3.00940706e-34 -1.61312838e-51] energy per atom = -6.766133554866391 =============================================== 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