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 17:52:17 -335.516135 4.6924 BFGS: 1 17:52:17 -340.712581 1.7558 BFGS: 2 17:52:17 -339.895960 2.7826 BFGS: 3 17:52:18 -341.195008 1.7811 BFGS: 4 17:52:18 -340.966312 2.0417 BFGS: 5 17:52:18 -341.497364 1.2815 BFGS: 6 17:52:19 -341.616292 0.9884 BFGS: 7 17:52:19 -341.742862 0.4231 BFGS: 8 17:52:20 -341.868506 0.6870 BFGS: 9 17:52:20 -341.928015 0.7040 BFGS: 10 17:52:20 -341.978274 0.7022 BFGS: 11 17:52:21 -342.048784 0.2990 BFGS: 12 17:52:21 -342.107133 0.4143 BFGS: 13 17:52:21 -342.166567 0.4478 BFGS: 14 17:52:21 -342.219669 0.4178 BFGS: 15 17:52:21 -342.265597 0.3685 BFGS: 16 17:52:21 -342.304689 0.3191 BFGS: 17 17:52:21 -342.338111 0.2794 BFGS: 18 17:52:22 -342.367267 0.2554 BFGS: 19 17:52:22 -342.392296 0.2499 BFGS: 20 17:52:23 -342.419448 0.2819 BFGS: 21 17:52:23 -342.447253 0.3416 BFGS: 22 17:52:23 -342.477635 0.4113 BFGS: 23 17:52:24 -342.509500 0.4835 BFGS: 24 17:52:24 -342.540871 0.5426 BFGS: 25 17:52:25 -342.570424 0.5721 BFGS: 26 17:52:25 -342.599082 0.5688 BFGS: 27 17:52:25 -342.626942 0.5217 BFGS: 28 17:52:26 -342.655388 0.4266 BFGS: 29 17:52:26 -342.681072 0.3098 BFGS: 30 17:52:26 -342.698951 0.1554 BFGS: 31 17:52:27 -342.707768 0.1903 BFGS: 32 17:52:27 -342.720869 0.2119 BFGS: 33 17:52:28 -342.731606 0.1714 BFGS: 34 17:52:28 -342.737863 0.1041 BFGS: 35 17:52:28 -342.741085 0.0638 BFGS: 36 17:52:28 -342.743064 0.0686 BFGS: 37 17:52:29 -342.745121 0.0846 BFGS: 38 17:52:29 -342.747195 0.0938 BFGS: 39 17:52:29 -342.749276 0.1220 BFGS: 40 17:52:30 -342.751822 0.1397 BFGS: 41 17:52:30 -342.755333 0.1355 BFGS: 42 17:52:31 -342.759544 0.1021 BFGS: 43 17:52:31 -342.764113 0.0666 BFGS: 44 17:52:31 -342.775876 0.1764 BFGS: 45 17:52:32 -342.777847 0.7681 BFGS: 46 17:52:32 -342.787791 0.1985 BFGS: 47 17:52:32 -342.802399 0.2719 BFGS: 48 17:52:32 -342.817441 0.4344 BFGS: 49 17:52:33 -342.828507 0.2247 BFGS: 50 17:52:33 -342.836235 0.1073 BFGS: 51 17:52:33 -342.838136 0.0977 BFGS: 52 17:52:34 -342.839287 0.0915 BFGS: 53 17:52:34 -342.842133 0.1498 BFGS: 54 17:52:34 -342.843564 0.1565 BFGS: 55 17:52:35 -342.845337 0.1445 BFGS: 56 17:52:35 -342.847387 0.1261 BFGS: 57 17:52:35 -342.851346 0.1026 BFGS: 58 17:52:36 -342.857151 0.0908 BFGS: 59 17:52:36 -342.863014 0.0945 BFGS: 60 17:52:36 -342.869026 0.1031 BFGS: 61 17:52:37 -342.875041 0.1123 BFGS: 62 17:52:37 -342.880960 0.1200 BFGS: 63 17:52:37 -342.886733 0.1257 BFGS: 64 17:52:38 -342.892333 0.1293 BFGS: 65 17:52:38 -342.897742 0.1309 BFGS: 66 17:52:38 -342.902949 0.1307 BFGS: 67 17:52:39 -342.907940 0.1290 BFGS: 68 17:52:39 -342.912706 0.1259 BFGS: 69 17:52:39 -342.917232 0.1216 BFGS: 70 17:52:40 -342.921400 0.1081 BFGS: 71 17:52:40 -342.924522 0.0925 BFGS: 72 17:52:40 -342.927391 0.0845 BFGS: 73 17:52:41 -342.930011 0.0750 BFGS: 74 17:52:41 -342.932386 0.0661 BFGS: 75 17:52:41 -342.934504 0.0568 BFGS: 76 17:52:41 -342.936351 0.0472 BFGS: 77 17:52:42 -342.937907 0.0372 BFGS: 78 17:52:42 -342.939150 0.0267 BFGS: 79 17:52:43 -342.940055 0.0159 BFGS: 80 17:52:43 -342.940594 0.0070 BFGS: 81 17:52:44 -342.940740 0.0058 BFGS: 82 17:52:44 -342.940771 0.0059 BFGS: 83 17:52:44 -342.940815 0.0044 BFGS: 84 17:52:45 -342.940824 0.0029 BFGS: 85 17:52:45 -342.940831 0.0011 BFGS: 86 17:52:45 -342.940834 0.0009 BFGS: 87 17:52:46 -342.940836 0.0010 BFGS: 88 17:52:46 -342.940836 0.0007 BFGS: 89 17:52:47 -342.940836 0.0004 BFGS: 90 17:52:47 -342.940836 0.0002 BFGS: 91 17:52:48 -342.940836 0.0001 BFGS: 92 17:52:48 -342.940836 0.0000 BFGS: 93 17:52:49 -342.940836 0.0000 BFGS: 94 17:52:49 -342.940836 0.0000 BFGS: 95 17:52:50 -342.940836 0.0000 BFGS: 96 17:52:50 -342.940836 0.0000 BFGS: 97 17:52:50 -342.940836 0.0000 BFGS: 98 17:52:51 -342.940836 0.0000 BFGS: 99 17:52:51 -342.940836 0.0000 BFGS: 100 17:52:52 -342.940836 0.0000 BFGS: 101 17:52:52 -342.940836 0.0000 Minimization converged after 101 steps. Maximum force component: 4.188616610803714e-09 eV/Angstrom Maximum stress component: 1.1635121833459296e-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 = [[0.00000000e+00 0.00000000e+00 4.46294774e-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([[8.520910544879463, 1.278711590680369e-35, 4.876861738876407e-39], [-1.3071812953398431e-35, 8.520910544879461, -4.49121296364972e-18], [6.412896659571789e-38, -2.6042543517516272e-18, 5.018386231095386]]) forces = [[-2.57796055e-66 1.68045330e-30 -8.85735581e-49] [ 3.86615037e-66 -2.52067995e-30 -6.18563860e-32] [-1.39019385e-09 -1.39019385e-09 3.92181736e-09] [ 1.39019385e-09 1.39019385e-09 3.92181736e-09] [ 1.39019385e-09 -1.39019385e-09 3.92181736e-09] [-1.39019385e-09 1.39019385e-09 3.92181736e-09] [ 1.39019385e-09 -1.39019385e-09 -3.92181736e-09] [-1.39019385e-09 1.39019385e-09 -3.92181736e-09] [-1.39019385e-09 -1.39019385e-09 -3.92181736e-09] [ 1.39019385e-09 1.39019385e-09 -3.92181736e-09] [ 2.65875552e-09 2.65875552e-09 -3.78006427e-09] [-2.65875552e-09 -2.65875552e-09 -3.78006427e-09] [-2.65875552e-09 2.65875552e-09 -3.78006427e-09] [ 2.65875552e-09 -2.65875552e-09 -3.78006427e-09] [-2.65875552e-09 2.65875552e-09 3.78006427e-09] [ 2.65875552e-09 -2.65875552e-09 3.78006427e-09] [ 2.65875552e-09 2.65875552e-09 3.78006427e-09] [-2.65875552e-09 -2.65875552e-09 3.78006427e-09] [-4.18861661e-09 4.40132334e-10 -1.41309963e-10] [ 4.18861661e-09 -4.40132334e-10 -1.41309963e-10] [-4.40132334e-10 -4.18861661e-09 -1.41309963e-10] [ 4.40132334e-10 4.18861661e-09 -1.41309963e-10] [ 4.18861661e-09 4.40132334e-10 1.41309963e-10] [-4.18861661e-09 -4.40132334e-10 1.41309963e-10] [ 4.40132334e-10 -4.18861661e-09 1.41309963e-10] [-4.40132334e-10 4.18861661e-09 1.41309963e-10] [ 4.18861661e-09 -4.40132334e-10 1.41309963e-10] [-4.18861661e-09 4.40132334e-10 1.41309963e-10] [ 4.40132334e-10 4.18861661e-09 1.41309963e-10] [-4.40132334e-10 -4.18861661e-09 1.41309963e-10] [-4.18861661e-09 -4.40132334e-10 -1.41309963e-10] [ 4.18861661e-09 4.40132334e-10 -1.41309963e-10] [-4.40132334e-10 4.18861661e-09 -1.41309963e-10] [ 4.40132334e-10 -4.18861661e-09 -1.41309963e-10] [ 1.25979334e-09 -1.23324905e-09 1.19468315e-09] [-1.25979334e-09 1.23324905e-09 1.19468315e-09] [ 1.23324905e-09 1.25979334e-09 1.19468315e-09] [-1.23324905e-09 -1.25979334e-09 1.19468315e-09] [-1.25979334e-09 -1.23324905e-09 -1.19468315e-09] [ 1.25979334e-09 1.23324905e-09 -1.19468315e-09] [-1.23324905e-09 1.25979334e-09 -1.19468315e-09] [ 1.23324905e-09 -1.25979334e-09 -1.19468315e-09] [-1.25979334e-09 1.23324905e-09 -1.19468315e-09] [ 1.25979334e-09 -1.23324905e-09 -1.19468315e-09] [-1.23324905e-09 -1.25979334e-09 -1.19468315e-09] [ 1.23324905e-09 1.25979334e-09 -1.19468315e-09] [ 1.25979334e-09 1.23324905e-09 1.19468315e-09] [-1.25979334e-09 -1.23324905e-09 1.19468315e-09] [ 1.23324905e-09 -1.25979334e-09 1.19468315e-09] [-1.23324905e-09 1.25979334e-09 1.19468315e-09]] stress = [ 2.29372924e-11 2.29372924e-11 -1.16351218e-10 1.16749965e-26 -8.08835017e-49 -4.56403694e-63] energy per atom = -6.707550355012839 =============================================== ==== 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 17:52:57 -325.645585 4.9111 BFGS: 1 17:52:57 -332.233853 2.1732 BFGS: 2 17:52:58 -331.851900 4.6908 BFGS: 3 17:52:58 -333.862822 1.9080 BFGS: 4 17:52:59 -335.245971 2.5936 BFGS: 5 17:52:59 -336.241099 2.7417 BFGS: 6 17:53:00 -337.200283 2.7473 BFGS: 7 17:53:00 -337.722676 2.7172 BFGS: 8 17:53:01 -338.145659 2.6603 BFGS: 9 17:53:01 -338.535466 2.5807 BFGS: 10 17:53:01 -338.914909 2.4482 BFGS: 11 17:53:02 -339.295756 2.3183 BFGS: 12 17:53:02 -339.690105 2.1985 BFGS: 13 17:53:03 -340.060825 2.2403 BFGS: 14 17:53:03 -340.379515 2.4009 BFGS: 15 17:53:04 -340.670687 2.5467 BFGS: 16 17:53:04 -340.954512 2.6299 BFGS: 17 17:53:05 -341.237300 2.6641 BFGS: 18 17:53:05 -341.514425 2.6684 BFGS: 19 17:53:06 -341.786006 2.6455 BFGS: 20 17:53:06 -342.050057 2.6043 BFGS: 21 17:53:06 -342.307222 2.5457 BFGS: 22 17:53:06 -342.557344 2.4706 BFGS: 23 17:53:07 -342.800170 2.3783 BFGS: 24 17:53:07 -343.036243 2.2641 BFGS: 25 17:53:08 -343.266021 2.1208 BFGS: 26 17:53:08 -343.490031 1.9427 BFGS: 27 17:53:08 -343.705836 1.7334 BFGS: 28 17:53:09 -343.914617 1.5068 BFGS: 29 17:53:09 -344.099527 1.2148 BFGS: 30 17:53:09 -344.292514 1.0400 BFGS: 31 17:53:10 -344.461257 0.8140 BFGS: 32 17:53:10 -344.621704 0.6318 BFGS: 33 17:53:10 -344.773593 0.4897 BFGS: 34 17:53:11 -344.916669 0.4802 BFGS: 35 17:53:11 -345.050402 0.4639 BFGS: 36 17:53:11 -345.172906 0.4297 BFGS: 37 17:53:12 -345.284263 0.3866 BFGS: 38 17:53:12 -345.385295 0.3357 BFGS: 39 17:53:12 -345.476207 0.2803 BFGS: 40 17:53:13 -345.557246 0.2231 BFGS: 41 17:53:13 -345.628728 0.2343 BFGS: 42 17:53:13 -345.690999 0.2670 BFGS: 43 17:53:14 -345.743715 0.2913 BFGS: 44 17:53:14 -345.783540 0.2904 BFGS: 45 17:53:14 -345.812925 0.2627 BFGS: 46 17:53:15 -345.832926 0.2262 BFGS: 47 17:53:15 -345.843534 0.1989 BFGS: 48 17:53:15 -345.846904 0.1910 BFGS: 49 17:53:16 -345.856044 0.1275 BFGS: 50 17:53:16 -345.858093 0.0918 BFGS: 51 17:53:16 -345.859604 0.0614 BFGS: 52 17:53:17 -345.860423 0.0460 BFGS: 53 17:53:17 -345.861051 0.0456 BFGS: 54 17:53:18 -345.861532 0.0445 BFGS: 55 17:53:19 -345.861940 0.0556 BFGS: 56 17:53:19 -345.862308 0.0684 BFGS: 57 17:53:20 -345.862616 0.0747 BFGS: 58 17:53:20 -345.862890 0.0757 BFGS: 59 17:53:21 -345.863270 0.0741 BFGS: 60 17:53:21 -345.863947 0.0694 BFGS: 61 17:53:22 -345.865014 0.0604 BFGS: 62 17:53:22 -345.866158 0.0607 BFGS: 63 17:53:23 -345.866977 0.0468 BFGS: 64 17:53:23 -345.867558 0.0334 BFGS: 65 17:53:24 -345.868119 0.0386 BFGS: 66 17:53:24 -345.868642 0.0319 BFGS: 67 17:53:25 -345.868907 0.0154 BFGS: 68 17:53:26 -345.868975 0.0164 BFGS: 69 17:53:26 -345.868996 0.0162 BFGS: 70 17:53:26 -345.869013 0.0151 BFGS: 71 17:53:27 -345.869025 0.0142 BFGS: 72 17:53:27 -345.869030 0.0142 BFGS: 73 17:53:28 -345.869032 0.0145 BFGS: 74 17:53:28 -345.869033 0.0143 BFGS: 75 17:53:29 -345.869033 0.0139 BFGS: 76 17:53:29 -345.869033 0.0127 BFGS: 77 17:53:30 -345.869033 0.0124 BFGS: 78 17:53:30 -345.869033 0.0121 BFGS: 79 17:53:31 -345.869033 0.0121 BFGS: 80 17:53:31 -345.869034 0.0120 BFGS: 81 17:53:31 -345.869034 0.0121 BFGS: 82 17:53:32 -345.869034 0.0122 BFGS: 83 17:53:32 -345.869034 0.0123 BFGS: 84 17:53:33 -345.869034 0.0124 BFGS: 85 17:53:33 -345.869034 0.0124 BFGS: 86 17:53:34 -345.869034 0.0124 BFGS: 87 17:53:34 -345.869034 0.0124 BFGS: 88 17:53:34 -345.869034 0.0125 BFGS: 89 17:53:35 -345.869034 0.0126 BFGS: 90 17:53:35 -345.869034 0.0128 BFGS: 91 17:53:36 -345.869034 0.0131 BFGS: 92 17:53:36 -345.869034 0.0136 BFGS: 93 17:53:37 -345.869035 0.0143 BFGS: 94 17:53:37 -345.869036 0.0155 BFGS: 95 17:53:38 -345.869041 0.0174 BFGS: 96 17:53:38 -345.869053 0.0203 BFGS: 97 17:53:39 -345.869084 0.0247 BFGS: 98 17:53:39 -345.869159 0.0305 BFGS: 99 17:53:40 -345.869321 0.0440 BFGS: 100 17:53:40 -345.869592 0.0522 BFGS: 101 17:53:41 -345.869860 0.0391 BFGS: 102 17:53:41 -345.869978 0.0142 BFGS: 103 17:53:41 -345.869996 0.0017 BFGS: 104 17:53:42 -345.869996 0.0001 BFGS: 105 17:53:42 -345.869996 0.0000 BFGS: 106 17:53:43 -345.869996 0.0000 BFGS: 107 17:53:43 -345.869996 0.0000 BFGS: 108 17:53:44 -345.869996 0.0000 BFGS: 109 17:53:44 -345.869996 0.0000 Minimization converged after 109 steps. Maximum force component: 2.4102895233649276e-09 eV/Angstrom Maximum stress component: 1.3927753018337135e-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 = [[5.33864762e-34 0.00000000e+00 1.82280502e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.56927360e-01 8.56927360e-01 4.38398520e-01] [1.43072640e-01 1.43072640e-01 4.38398520e-01] [6.43072640e-01 3.56927360e-01 9.38398520e-01] [3.56927360e-01 6.43072640e-01 9.38398520e-01] [1.43072640e-01 8.56927360e-01 5.61601480e-01] [8.56927360e-01 1.43072640e-01 5.61601480e-01] [3.56927360e-01 3.56927360e-01 6.16014799e-02] [6.43072640e-01 6.43072640e-01 6.16014799e-02] [7.29628017e-01 7.29628017e-01 5.81184472e-01] [2.70371983e-01 2.70371983e-01 5.81184472e-01] [7.70371983e-01 2.29628017e-01 8.11844724e-02] [2.29628017e-01 7.70371983e-01 8.11844724e-02] [2.70371983e-01 7.29628017e-01 4.18815528e-01] [7.29628017e-01 2.70371983e-01 4.18815528e-01] [2.29628017e-01 2.29628017e-01 9.18815528e-01] [7.70371983e-01 7.70371983e-01 9.18815528e-01] [3.44951393e-01 9.75919755e-02 4.16529728e-01] [6.55048607e-01 9.02408025e-01 4.16529728e-01] [4.02408025e-01 8.44951393e-01 9.16529728e-01] [5.97591975e-01 1.55048607e-01 9.16529728e-01] [6.55048607e-01 9.75919755e-02 5.83470272e-01] [3.44951393e-01 9.02408025e-01 5.83470272e-01] [5.97591975e-01 8.44951393e-01 8.34702719e-02] [4.02408025e-01 1.55048607e-01 8.34702719e-02] [1.55048607e-01 4.02408025e-01 8.34702719e-02] [8.44951393e-01 5.97591975e-01 8.34702719e-02] [9.75919755e-02 6.55048607e-01 5.83470272e-01] [9.02408025e-01 3.44951393e-01 5.83470272e-01] [8.44951393e-01 4.02408025e-01 9.16529728e-01] [1.55048607e-01 5.97591975e-01 9.16529728e-01] [9.02408025e-01 6.55048607e-01 4.16529728e-01] [9.75919755e-02 3.44951393e-01 4.16529728e-01] [2.06359874e-01 5.91390486e-02 1.42128115e-01] [7.93640126e-01 9.40860951e-01 1.42128115e-01] [4.40860951e-01 7.06359874e-01 6.42128115e-01] [5.59139049e-01 2.93640126e-01 6.42128115e-01] [7.93640126e-01 5.91390486e-02 8.57871885e-01] [2.06359874e-01 9.40860951e-01 8.57871885e-01] [5.59139049e-01 7.06359874e-01 3.57871885e-01] [4.40860951e-01 2.93640126e-01 3.57871885e-01] [2.93640126e-01 4.40860951e-01 3.57871885e-01] [7.06359874e-01 5.59139049e-01 3.57871885e-01] [5.91390486e-02 7.93640126e-01 8.57871885e-01] [9.40860951e-01 2.06359874e-01 8.57871885e-01] [7.06359874e-01 4.40860951e-01 6.42128115e-01] [2.93640126e-01 5.59139049e-01 6.42128115e-01] [9.40860951e-01 7.93640126e-01 1.42128115e-01] [5.91390486e-02 2.06359874e-01 1.42128115e-01]] cellpar = Cell([[8.216624451546474, -2.6102484902623235e-37, 2.4162264220371416e-38], [1.6497341073989175e-35, 8.216624451546492, 2.469591355485292e-19], [3.4744353552358854e-37, 1.4290364265231312e-19, 4.984781034269443]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.71302889e-68 -7.04569356e-51 -2.45768680e-31] [ 9.53909181e-10 9.53909181e-10 6.39550959e-10] [-9.53909181e-10 -9.53909181e-10 6.39550959e-10] [-9.53909181e-10 9.53909181e-10 6.39550959e-10] [ 9.53909181e-10 -9.53909181e-10 6.39550959e-10] [-9.53909181e-10 9.53909181e-10 -6.39550959e-10] [ 9.53909181e-10 -9.53909181e-10 -6.39550959e-10] [ 9.53909181e-10 9.53909181e-10 -6.39550959e-10] [-9.53909181e-10 -9.53909181e-10 -6.39550959e-10] [ 4.74976126e-10 4.74976126e-10 3.54444288e-10] [-4.74976126e-10 -4.74976126e-10 3.54444288e-10] [-4.74976126e-10 4.74976126e-10 3.54444288e-10] [ 4.74976126e-10 -4.74976126e-10 3.54444288e-10] [-4.74976126e-10 4.74976126e-10 -3.54444288e-10] [ 4.74976126e-10 -4.74976126e-10 -3.54444288e-10] [ 4.74976126e-10 4.74976126e-10 -3.54444288e-10] [-4.74976126e-10 -4.74976126e-10 -3.54444288e-10] [ 1.44055990e-10 8.08678289e-10 -1.20306577e-09] [-1.44055990e-10 -8.08678289e-10 -1.20306577e-09] [-8.08678289e-10 1.44055990e-10 -1.20306577e-09] [ 8.08678289e-10 -1.44055990e-10 -1.20306577e-09] [-1.44055990e-10 8.08678289e-10 1.20306577e-09] [ 1.44055990e-10 -8.08678289e-10 1.20306577e-09] [ 8.08678289e-10 1.44055990e-10 1.20306577e-09] [-8.08678289e-10 -1.44055990e-10 1.20306577e-09] [-1.44055990e-10 -8.08678289e-10 1.20306577e-09] [ 1.44055990e-10 8.08678289e-10 1.20306577e-09] [ 8.08678289e-10 -1.44055990e-10 1.20306577e-09] [-8.08678289e-10 1.44055990e-10 1.20306577e-09] [ 1.44055990e-10 -8.08678289e-10 -1.20306577e-09] [-1.44055990e-10 8.08678289e-10 -1.20306577e-09] [-8.08678289e-10 -1.44055990e-10 -1.20306577e-09] [ 8.08678289e-10 1.44055990e-10 -1.20306577e-09] [ 2.41028952e-09 -2.70490726e-10 6.61278997e-10] [-2.41028952e-09 2.70490726e-10 6.61278997e-10] [ 2.70490726e-10 2.41028952e-09 6.61278997e-10] [-2.70490726e-10 -2.41028952e-09 6.61278997e-10] [-2.41028952e-09 -2.70490726e-10 -6.61278997e-10] [ 2.41028952e-09 2.70490726e-10 -6.61278997e-10] [-2.70490726e-10 2.41028952e-09 -6.61278997e-10] [ 2.70490726e-10 -2.41028952e-09 -6.61278997e-10] [-2.41028952e-09 2.70490726e-10 -6.61278997e-10] [ 2.41028952e-09 -2.70490726e-10 -6.61278997e-10] [-2.70490726e-10 -2.41028952e-09 -6.61278997e-10] [ 2.70490726e-10 2.41028952e-09 -6.61278997e-10] [ 2.41028952e-09 2.70490726e-10 6.61278997e-10] [-2.41028952e-09 -2.70490726e-10 6.61278997e-10] [ 2.70490726e-10 -2.41028952e-09 6.61278997e-10] [-2.70490726e-10 2.41028952e-09 6.61278997e-10]] stress = [-1.39277530e-10 -1.39277530e-10 -2.52189736e-11 -3.86780718e-29 4.81505130e-33 -2.50583476e-50] energy per atom = -6.766133554866384 =============================================== 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