element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI144_206_2de_e Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0878', '0.99990998', '0.72753021', '0.37750788', '0.86225898', '0.36158481', '0.37345964', '0.7551385', '0.44472022'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.99990998 0. 0.25 ] [0.72753021 0. 0.25 ] [0.87750788 0.36225898 0.86158481] [0.37345964 0.7551385 0.44472022]] spacegroup = 206 cell = [[12.0878, 0, 0], [0, 12.0878, 0], [0, 0, 12.0878]] ========================================= Step Time Energy fmax BFGS: 0 17:19:25 -875.284297 6.221030 BFGS: 1 17:19:26 -895.483508 4.433951 BFGS: 2 17:19:27 -892.997615 6.443639 BFGS: 3 17:19:28 -903.897147 1.965604 BFGS: 4 17:19:28 -906.545063 2.207056 BFGS: 5 17:19:29 -908.866476 1.346374 BFGS: 6 17:19:31 -909.706075 1.048022 BFGS: 7 17:19:33 -910.039829 0.571351 BFGS: 8 17:19:34 -910.029331 2.015565 BFGS: 9 17:19:36 -910.168209 0.309552 BFGS: 10 17:19:40 -910.208775 0.304339 BFGS: 11 17:19:44 -910.266044 0.459127 BFGS: 12 17:19:46 -910.296614 0.549233 BFGS: 13 17:19:48 -910.337318 0.330771 BFGS: 14 17:19:50 -910.372634 0.307409 BFGS: 15 17:19:53 -910.388873 0.294068 BFGS: 16 17:19:55 -910.417164 0.275940 BFGS: 17 17:19:56 -910.450722 0.262540 BFGS: 18 17:19:57 -910.485813 0.254617 BFGS: 19 17:19:58 -910.521684 0.249640 BFGS: 20 17:19:58 -910.556527 0.245695 BFGS: 21 17:19:59 -910.589290 0.241324 BFGS: 22 17:20:01 -910.614767 0.239749 BFGS: 23 17:20:04 -910.647671 0.227997 BFGS: 24 17:20:07 -910.670871 0.223140 BFGS: 25 17:20:11 -910.702345 0.208847 BFGS: 26 17:20:14 -910.728719 0.197743 BFGS: 27 17:20:16 -910.754169 0.185944 BFGS: 28 17:20:18 -910.779012 0.173430 BFGS: 29 17:20:20 -910.803456 0.160293 BFGS: 30 17:20:23 -910.827537 0.147235 BFGS: 31 17:20:26 -910.851237 0.143633 BFGS: 32 17:20:27 -910.874479 0.137959 BFGS: 33 17:20:28 -910.897163 0.130355 BFGS: 34 17:20:29 -910.919170 0.120950 BFGS: 35 17:20:30 -910.940380 0.109875 BFGS: 36 17:20:30 -910.960675 0.097250 BFGS: 37 17:20:33 -910.979944 0.084590 BFGS: 38 17:20:33 -910.998088 0.076492 BFGS: 39 17:20:34 -911.015022 0.068312 BFGS: 40 17:20:34 -911.040249 0.067777 BFGS: 41 17:20:35 -911.054814 0.071182 BFGS: 42 17:20:37 -911.067940 0.068918 BFGS: 43 17:20:39 -911.079484 0.056305 BFGS: 44 17:20:43 -911.085530 0.046873 BFGS: 45 17:20:45 -911.079012 0.089192 BFGS: 46 17:20:47 -911.052953 0.202454 BFGS: 47 17:20:50 -911.084825 0.115220 BFGS: 48 17:20:53 -911.087297 0.103942 BFGS: 49 17:20:56 -911.098371 0.040376 BFGS: 50 17:20:58 -911.101634 0.025248 BFGS: 51 17:20:59 -911.107349 0.018856 BFGS: 52 17:21:00 -911.108459 0.008375 BFGS: 53 17:21:01 -911.108355 0.002260 BFGS: 54 17:21:04 -911.108154 0.001006 BFGS: 55 17:21:05 -911.108038 0.000421 BFGS: 56 17:21:05 -911.108019 0.000243 BFGS: 57 17:21:06 -911.108021 0.000116 BFGS: 58 17:21:06 -911.108024 0.000039 BFGS: 59 17:21:07 -911.108025 0.000010 BFGS: 60 17:21:07 -911.108025 0.000002 BFGS: 61 17:21:08 -911.108025 0.000000 BFGS: 62 17:21:09 -911.108025 0.000000 BFGS: 63 17:21:10 -911.108025 0.000000 BFGS: 64 17:21:11 -911.108025 0.000000 Minimization converged after 64 steps. Maximum force component: 2.8647663086941785e-09 eV/Angstrom Maximum stress component: 5.204757745523584e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.60035961e-03 0.00000000e+00 2.50000000e-01] [4.96399640e-01 7.62163428e-34 7.50000000e-01] [9.96399640e-01 5.00000000e-01 2.50000000e-01] [5.03600360e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.60035961e-03 8.12277629e-34] [7.50000000e-01 4.96399640e-01 0.00000000e+00] [2.50000000e-01 9.96399640e-01 5.00000000e-01] [7.50000000e-01 5.03600360e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 3.60035961e-03] [2.95350619e-34 7.50000000e-01 4.96399640e-01] [5.00000000e-01 2.50000000e-01 9.96399640e-01] [5.00000000e-01 7.50000000e-01 5.03600360e-01] [9.96399640e-01 0.00000000e+00 7.50000000e-01] [5.03600360e-01 7.77723107e-34 2.50000000e-01] [3.60035961e-03 5.00000000e-01 7.50000000e-01] [4.96399640e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 9.96399640e-01 0.00000000e+00] [2.50000000e-01 5.03600360e-01 7.71822565e-34] [7.50000000e-01 3.60035961e-03 5.00000000e-01] [2.50000000e-01 4.96399640e-01 5.00000000e-01] [6.22410973e-34 7.50000000e-01 9.96399640e-01] [7.34772597e-17 2.50000000e-01 5.03600360e-01] [5.00000000e-01 7.50000000e-01 3.60035961e-03] [5.00000000e-01 2.50000000e-01 4.96399640e-01] [7.21619999e-01 0.00000000e+00 2.50000000e-01] [7.78380001e-01 0.00000000e+00 7.50000000e-01] [2.78380001e-01 5.00000000e-01 2.50000000e-01] [2.21619999e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.21619999e-01 1.07503069e-33] [7.50000000e-01 7.78380001e-01 4.31237935e-34] [2.50000000e-01 2.78380001e-01 5.00000000e-01] [7.50000000e-01 2.21619999e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 7.21619999e-01] [7.34772597e-17 7.50000000e-01 7.78380001e-01] [5.00000000e-01 2.50000000e-01 2.78380001e-01] [5.00000000e-01 7.50000000e-01 2.21619999e-01] [2.78380001e-01 2.51022890e-33 7.50000000e-01] [2.21619999e-01 3.39324507e-33 2.50000000e-01] [7.21619999e-01 5.00000000e-01 7.50000000e-01] [7.78380001e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.78380001e-01 0.00000000e+00] [2.50000000e-01 2.21619999e-01 0.00000000e+00] [7.50000000e-01 7.21619999e-01 5.00000000e-01] [2.50000000e-01 7.78380001e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.78380001e-01] [0.00000000e+00 2.50000000e-01 2.21619999e-01] [5.00000000e-01 7.50000000e-01 7.21619999e-01] [5.00000000e-01 2.50000000e-01 7.78380001e-01] [8.87592150e-01 3.54544956e-01 8.58769468e-01] [6.12407850e-01 6.45455044e-01 3.58769468e-01] [1.12407850e-01 8.54544956e-01 6.41230532e-01] [3.87592150e-01 1.45455044e-01 1.41230532e-01] [8.58769468e-01 8.87592150e-01 3.54544956e-01] [3.58769468e-01 6.12407850e-01 6.45455044e-01] [6.41230532e-01 1.12407850e-01 8.54544956e-01] [1.41230532e-01 3.87592150e-01 1.45455044e-01] [3.54544956e-01 8.58769468e-01 8.87592150e-01] [6.45455044e-01 3.58769468e-01 6.12407850e-01] [8.54544956e-01 6.41230532e-01 1.12407850e-01] [1.45455044e-01 1.41230532e-01 3.87592150e-01] [3.87592150e-01 8.54544956e-01 3.58769468e-01] [1.12407850e-01 1.45455044e-01 8.58769468e-01] [6.12407850e-01 3.54544956e-01 1.41230532e-01] [8.87592150e-01 6.45455044e-01 6.41230532e-01] [3.58769468e-01 3.87592150e-01 8.54544956e-01] [8.58769468e-01 1.12407850e-01 1.45455044e-01] [1.41230532e-01 6.12407850e-01 3.54544956e-01] [6.41230532e-01 8.87592150e-01 6.45455044e-01] [8.54544956e-01 3.58769468e-01 3.87592150e-01] [1.45455044e-01 8.58769468e-01 1.12407850e-01] [3.54544956e-01 1.41230532e-01 6.12407850e-01] [6.45455044e-01 6.41230532e-01 8.87592150e-01] [1.12407850e-01 6.45455044e-01 1.41230532e-01] [3.87592150e-01 3.54544956e-01 6.41230532e-01] [8.87592150e-01 1.45455044e-01 3.58769468e-01] [6.12407850e-01 8.54544956e-01 8.58769468e-01] [1.41230532e-01 1.12407850e-01 6.45455044e-01] [6.41230532e-01 3.87592150e-01 3.54544956e-01] [3.58769468e-01 8.87592150e-01 1.45455044e-01] [8.58769468e-01 6.12407850e-01 8.54544956e-01] [6.45455044e-01 1.41230532e-01 1.12407850e-01] [3.54544956e-01 6.41230532e-01 3.87592150e-01] [1.45455044e-01 3.58769468e-01 8.87592150e-01] [8.54544956e-01 8.58769468e-01 6.12407850e-01] [6.12407850e-01 1.45455044e-01 6.41230532e-01] [8.87592150e-01 8.54544956e-01 1.41230532e-01] [3.87592150e-01 6.45455044e-01 8.58769468e-01] [1.12407850e-01 3.54544956e-01 3.58769468e-01] [6.41230532e-01 6.12407850e-01 1.45455044e-01] [1.41230532e-01 8.87592150e-01 8.54544956e-01] [8.58769468e-01 3.87592150e-01 6.45455044e-01] [3.58769468e-01 1.12407850e-01 3.54544956e-01] [1.45455044e-01 6.41230532e-01 6.12407850e-01] [8.54544956e-01 1.41230532e-01 8.87592150e-01] [6.45455044e-01 8.58769468e-01 3.87592150e-01] [3.54544956e-01 3.58769468e-01 1.12407850e-01] [3.75067674e-01 7.57658493e-01 4.50032956e-01] [1.24932326e-01 2.42341507e-01 9.50032956e-01] [6.24932326e-01 2.57658493e-01 4.99670438e-02] [8.75067674e-01 7.42341507e-01 5.49967044e-01] [4.50032956e-01 3.75067674e-01 7.57658493e-01] [9.50032956e-01 1.24932326e-01 2.42341507e-01] [4.99670438e-02 6.24932326e-01 2.57658493e-01] [5.49967044e-01 8.75067674e-01 7.42341507e-01] [7.57658493e-01 4.50032956e-01 3.75067674e-01] [2.42341507e-01 9.50032956e-01 1.24932326e-01] [2.57658493e-01 4.99670438e-02 6.24932326e-01] [7.42341507e-01 5.49967044e-01 8.75067674e-01] [8.75067674e-01 2.57658493e-01 9.50032956e-01] [6.24932326e-01 7.42341507e-01 4.50032956e-01] [1.24932326e-01 7.57658493e-01 5.49967044e-01] [3.75067674e-01 2.42341507e-01 4.99670438e-02] [9.50032956e-01 8.75067674e-01 2.57658493e-01] [4.50032956e-01 6.24932326e-01 7.42341507e-01] [5.49967044e-01 1.24932326e-01 7.57658493e-01] [4.99670438e-02 3.75067674e-01 2.42341507e-01] [2.57658493e-01 9.50032956e-01 8.75067674e-01] [7.42341507e-01 4.50032956e-01 6.24932326e-01] [7.57658493e-01 5.49967044e-01 1.24932326e-01] [2.42341507e-01 4.99670438e-02 3.75067674e-01] [6.24932326e-01 2.42341507e-01 5.49967044e-01] [8.75067674e-01 7.57658493e-01 4.99670438e-02] [3.75067674e-01 7.42341507e-01 9.50032956e-01] [1.24932326e-01 2.57658493e-01 4.50032956e-01] [5.49967044e-01 6.24932326e-01 2.42341507e-01] [4.99670438e-02 8.75067674e-01 7.57658493e-01] [9.50032956e-01 3.75067674e-01 7.42341507e-01] [4.50032956e-01 1.24932326e-01 2.57658493e-01] [2.42341507e-01 5.49967044e-01 6.24932326e-01] [7.57658493e-01 4.99670438e-02 8.75067674e-01] [7.42341507e-01 9.50032956e-01 3.75067674e-01] [2.57658493e-01 4.50032956e-01 1.24932326e-01] [1.24932326e-01 7.42341507e-01 4.99670438e-02] [3.75067674e-01 2.57658493e-01 5.49967044e-01] [8.75067674e-01 2.42341507e-01 4.50032956e-01] [6.24932326e-01 7.57658493e-01 9.50032956e-01] [4.99670438e-02 1.24932326e-01 7.42341507e-01] [5.49967044e-01 3.75067674e-01 2.57658493e-01] [4.50032956e-01 8.75067674e-01 2.42341507e-01] [9.50032956e-01 6.24932326e-01 7.57658493e-01] [7.42341507e-01 4.99670438e-02 1.24932326e-01] [2.57658493e-01 5.49967044e-01 3.75067674e-01] [2.42341507e-01 4.50032956e-01 8.75067674e-01] [7.57658493e-01 9.50032956e-01 6.24932326e-01]] cellpar = Cell([[11.957906293229417, 2.7558372282014107e-36, 0.0], [-4.0251723408434e-37, 11.957906293229414, 0.0], [0.0, 0.0, 11.957906293229417]]) forces = [[-2.06342272e-10 -6.28874986e-30 2.90854681e-29] [ 2.06342272e-10 4.75539532e-47 1.33635934e-29] [ 2.06342272e-10 1.57218746e-30 -7.86093732e-31] [-2.06342272e-10 1.57218746e-30 -3.93046866e-30] [ 6.28874986e-30 -2.06342272e-10 6.28874986e-30] [ 1.57218746e-29 2.06342272e-10 6.28874986e-30] [ 7.86093732e-30 2.06342272e-10 0.00000000e+00] [ 1.10053122e-29 -2.06342272e-10 3.14437493e-30] [ 6.28874986e-30 -6.28874986e-30 -2.06342272e-10] [ 6.28874986e-30 3.14437493e-30 2.06342272e-10] [ 1.25774997e-29 9.43312478e-30 2.06342272e-10] [ 3.14437493e-30 1.25774997e-29 -2.06342272e-10] [ 2.06342272e-10 -1.57218746e-30 1.02192185e-29] [-2.06342272e-10 -3.14437493e-30 3.93046866e-29] [-2.06342272e-10 1.33635934e-29 1.41496872e-29] [ 2.06342272e-10 1.57218746e-30 -3.93046866e-30] [-6.28874986e-30 2.06342272e-10 -6.28874986e-30] [-3.14437493e-30 -2.06342272e-10 6.28874986e-30] [-7.86093732e-30 -2.06342272e-10 -3.14437493e-30] [ 2.67271869e-29 2.06342272e-10 -6.28874986e-30] [-6.28874986e-30 6.28874986e-30 2.06342272e-10] [ 6.28874986e-30 -3.14437493e-30 -2.06342272e-10] [-3.14437493e-30 3.14437493e-30 -2.06342272e-10] [-6.28874986e-30 1.25774997e-29 2.06342272e-10] [-8.07473009e-11 -3.14437493e-30 -9.43312478e-30] [ 8.07473009e-11 -3.14437493e-30 -3.14437493e-30] [ 8.07473009e-11 -3.14437493e-30 -1.08087888e-29] [-8.07473009e-11 3.14437493e-30 2.20106245e-29] [-4.71656239e-30 -8.07473009e-11 0.00000000e+00] [-1.25774997e-29 8.07473009e-11 0.00000000e+00] [ 6.28874986e-30 8.07473009e-11 -6.28874986e-30] [-7.86093732e-30 -8.07473009e-11 -3.14437493e-30] [ 1.05843370e-67 -3.14437493e-30 -8.07473009e-11] [-3.17530110e-67 9.43312478e-30 8.07473009e-11] [-6.28874986e-30 3.14437493e-30 8.07473009e-11] [-3.14437493e-30 -6.28874986e-30 -8.07473009e-11] [ 8.07473009e-11 3.14437493e-30 1.45427340e-29] [-8.07473009e-11 -1.86091455e-47 -4.71656239e-30] [-8.07473009e-11 -7.86093732e-30 9.43312478e-30] [ 8.07473009e-11 1.86091455e-47 -4.71656239e-30] [ 6.28874986e-30 8.07473009e-11 0.00000000e+00] [ 6.28874986e-30 -8.07473009e-11 -1.88662496e-29] [ 1.17914060e-30 -8.07473009e-11 0.00000000e+00] [ 4.32351553e-30 8.07473009e-11 0.00000000e+00] [-2.11686740e-67 6.28874986e-30 8.07473009e-11] [-6.28874986e-30 6.28874986e-30 -8.07473009e-11] [ 0.00000000e+00 0.00000000e+00 -8.07473009e-11] [-2.11686740e-67 6.28874986e-30 8.07473009e-11] [ 1.21690926e-09 1.53756885e-09 -1.80101390e-09] [-1.21690926e-09 -1.53756885e-09 -1.80101390e-09] [-1.21690926e-09 1.53756885e-09 1.80101390e-09] [ 1.21690926e-09 -1.53756885e-09 1.80101390e-09] [-1.80101390e-09 1.21690926e-09 1.53756885e-09] [-1.80101390e-09 -1.21690926e-09 -1.53756885e-09] [ 1.80101390e-09 -1.21690926e-09 1.53756885e-09] [ 1.80101390e-09 1.21690926e-09 -1.53756885e-09] [ 1.53756885e-09 -1.80101390e-09 1.21690926e-09] [-1.53756885e-09 -1.80101390e-09 -1.21690926e-09] [ 1.53756885e-09 1.80101390e-09 -1.21690926e-09] [-1.53756885e-09 1.80101390e-09 1.21690926e-09] [ 1.21690926e-09 1.53756885e-09 -1.80101390e-09] [-1.21690926e-09 -1.53756885e-09 -1.80101390e-09] [-1.21690926e-09 1.53756885e-09 1.80101390e-09] [ 1.21690926e-09 -1.53756885e-09 1.80101390e-09] [-1.80101390e-09 1.21690926e-09 1.53756885e-09] [-1.80101390e-09 -1.21690926e-09 -1.53756885e-09] [ 1.80101390e-09 -1.21690926e-09 1.53756885e-09] [ 1.80101390e-09 1.21690926e-09 -1.53756885e-09] [ 1.53756885e-09 -1.80101390e-09 1.21690926e-09] [-1.53756885e-09 -1.80101390e-09 -1.21690926e-09] [ 1.53756885e-09 1.80101390e-09 -1.21690926e-09] [-1.53756885e-09 1.80101390e-09 1.21690926e-09] [-1.21690926e-09 -1.53756885e-09 1.80101390e-09] [ 1.21690926e-09 1.53756885e-09 1.80101390e-09] [ 1.21690926e-09 -1.53756885e-09 -1.80101390e-09] [-1.21690926e-09 1.53756885e-09 -1.80101390e-09] [ 1.80101390e-09 -1.21690926e-09 -1.53756885e-09] [ 1.80101390e-09 1.21690926e-09 1.53756885e-09] [-1.80101390e-09 1.21690926e-09 -1.53756885e-09] [-1.80101390e-09 -1.21690926e-09 1.53756885e-09] [-1.53756885e-09 1.80101390e-09 -1.21690926e-09] [ 1.53756885e-09 1.80101390e-09 1.21690926e-09] [-1.53756885e-09 -1.80101390e-09 1.21690926e-09] [ 1.53756885e-09 -1.80101390e-09 -1.21690926e-09] [-1.21690926e-09 -1.53756885e-09 1.80101390e-09] [ 1.21690926e-09 1.53756885e-09 1.80101390e-09] [ 1.21690926e-09 -1.53756885e-09 -1.80101390e-09] [-1.21690926e-09 1.53756885e-09 -1.80101390e-09] [ 1.80101390e-09 -1.21690926e-09 -1.53756885e-09] [ 1.80101390e-09 1.21690926e-09 1.53756885e-09] [-1.80101390e-09 1.21690926e-09 -1.53756885e-09] [-1.80101390e-09 -1.21690926e-09 1.53756885e-09] [-1.53756885e-09 1.80101390e-09 -1.21690926e-09] [ 1.53756885e-09 1.80101390e-09 1.21690926e-09] [-1.53756885e-09 -1.80101390e-09 1.21690926e-09] [ 1.53756885e-09 -1.80101390e-09 -1.21690926e-09] [ 5.03776166e-10 -2.86476631e-09 -2.07256206e-09] [-5.03776166e-10 2.86476631e-09 -2.07256206e-09] [-5.03776166e-10 -2.86476631e-09 2.07256206e-09] [ 5.03776166e-10 2.86476631e-09 2.07256206e-09] [-2.07256206e-09 5.03776166e-10 -2.86476631e-09] [-2.07256206e-09 -5.03776166e-10 2.86476631e-09] [ 2.07256206e-09 -5.03776166e-10 -2.86476631e-09] [ 2.07256206e-09 5.03776166e-10 2.86476631e-09] [-2.86476631e-09 -2.07256206e-09 5.03776166e-10] [ 2.86476631e-09 -2.07256206e-09 -5.03776166e-10] [-2.86476631e-09 2.07256206e-09 -5.03776166e-10] [ 2.86476631e-09 2.07256206e-09 5.03776166e-10] [ 5.03776166e-10 -2.86476631e-09 -2.07256206e-09] [-5.03776166e-10 2.86476631e-09 -2.07256206e-09] [-5.03776166e-10 -2.86476631e-09 2.07256206e-09] [ 5.03776166e-10 2.86476631e-09 2.07256206e-09] [-2.07256206e-09 5.03776166e-10 -2.86476631e-09] [-2.07256206e-09 -5.03776166e-10 2.86476631e-09] [ 2.07256206e-09 -5.03776166e-10 -2.86476631e-09] [ 2.07256206e-09 5.03776166e-10 2.86476631e-09] [-2.86476631e-09 -2.07256206e-09 5.03776166e-10] [ 2.86476631e-09 -2.07256206e-09 -5.03776166e-10] [-2.86476631e-09 2.07256206e-09 -5.03776166e-10] [ 2.86476631e-09 2.07256206e-09 5.03776166e-10] [-5.03776166e-10 2.86476631e-09 2.07256206e-09] [ 5.03776166e-10 -2.86476631e-09 2.07256206e-09] [ 5.03776166e-10 2.86476631e-09 -2.07256206e-09] [-5.03776166e-10 -2.86476631e-09 -2.07256206e-09] [ 2.07256206e-09 -5.03776166e-10 2.86476631e-09] [ 2.07256206e-09 5.03776166e-10 -2.86476631e-09] [-2.07256206e-09 5.03776166e-10 2.86476631e-09] [-2.07256206e-09 -5.03776166e-10 -2.86476631e-09] [ 2.86476631e-09 2.07256206e-09 -5.03776166e-10] [-2.86476631e-09 2.07256206e-09 5.03776166e-10] [ 2.86476631e-09 -2.07256206e-09 5.03776166e-10] [-2.86476631e-09 -2.07256206e-09 -5.03776166e-10] [-5.03776166e-10 2.86476631e-09 2.07256206e-09] [ 5.03776166e-10 -2.86476631e-09 2.07256206e-09] [ 5.03776166e-10 2.86476631e-09 -2.07256206e-09] [-5.03776166e-10 -2.86476631e-09 -2.07256206e-09] [ 2.07256206e-09 -5.03776166e-10 2.86476631e-09] [ 2.07256206e-09 5.03776166e-10 -2.86476631e-09] [-2.07256206e-09 5.03776166e-10 2.86476631e-09] [-2.07256206e-09 -5.03776166e-10 -2.86476631e-09] [ 2.86476631e-09 2.07256206e-09 -5.03776166e-10] [-2.86476631e-09 2.07256206e-09 5.03776166e-10] [ 2.86476631e-09 -2.07256206e-09 5.03776166e-10] [-2.86476631e-09 -2.07256206e-09 -5.03776166e-10]] stress = [5.20475775e-12 5.20475775e-12 5.20475775e-12 0.00000000e+00 0.00000000e+00 1.47115650e-32] energy per atom = -6.231132438647849 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0