element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_65_ehnopq2r_gopr Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.9729', '0.75999979', '0.40039741', '0.7313336', '0.82631928', '0.78368714', '0.2456277', '0.78028656', '0.17541145', '0.85088729', '0.29483481', '0.18054065', '0.40976881', '0.8271807', '0.70205104', '0.90283408', '0.77766497', '0.3984943', '0.40905487', '0.25170356', '0.86964889', '0.73249458', '0.17602802', '0.91769339', '0.80116456', '0.29383603'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.82631928 0. 0.5 ] [0. 0.78368714 0.2456277 ] [0.78028656 0. 0.17541145] [0.68054065 0.90976881 0. ] [0.40283408 0.27766497 0.5 ] [0.8984943 0.90905487 0.25170356] [0.36964889 0.23249458 0.17602802] [0.7313336 0. 0. ] [0.85088729 0. 0.29483481] [0.3271807 0.20205104 0. ] [0.41769339 0.30116456 0.29383603]] spacegroup = 65 cell = [[18.9729, 0, 0], [0, 14.4194, 0], [0, 0, 7.5967]] ========================================= Step Time Energy fmax BFGS: 0 15:07:48 -702.890786 1.004893 BFGS: 1 15:07:48 -703.020167 0.606580 BFGS: 2 15:07:49 -703.127611 0.358434 BFGS: 3 15:07:49 -703.279685 0.226925 BFGS: 4 15:07:49 -703.292748 0.143914 BFGS: 5 15:07:49 -703.312819 0.117277 BFGS: 6 15:07:49 -703.324163 0.122044 BFGS: 7 15:07:50 -703.336110 0.140947 BFGS: 8 15:07:51 -703.343752 0.101928 BFGS: 9 15:07:52 -703.351859 0.107624 BFGS: 10 15:07:52 -703.360906 0.127016 BFGS: 11 15:07:53 -703.372551 0.165596 BFGS: 12 15:07:54 -703.385521 0.160019 BFGS: 13 15:07:56 -703.416624 0.159308 BFGS: 14 15:07:56 -703.430952 0.242873 BFGS: 15 15:07:57 -703.449473 0.187951 BFGS: 16 15:07:57 -703.472379 0.191646 BFGS: 17 15:07:58 -703.480434 0.181051 BFGS: 18 15:07:59 -703.494553 0.198411 BFGS: 19 15:07:59 -703.521295 0.234973 BFGS: 20 15:08:00 -703.543509 0.254329 BFGS: 21 15:08:00 -703.566493 0.254623 BFGS: 22 15:08:01 -703.583684 0.268451 BFGS: 23 15:08:02 -703.602543 0.256027 BFGS: 24 15:08:03 -703.618301 0.260915 BFGS: 25 15:08:03 -703.635292 0.256735 BFGS: 26 15:08:04 -703.652031 0.258480 BFGS: 27 15:08:04 -703.669333 0.256572 BFGS: 28 15:08:04 -703.685852 0.258792 BFGS: 29 15:08:05 -703.703448 0.264559 BFGS: 30 15:08:06 -703.719499 0.261010 BFGS: 31 15:08:06 -703.734654 0.263886 BFGS: 32 15:08:07 -703.748806 0.264825 BFGS: 33 15:08:07 -703.762773 0.261306 BFGS: 34 15:08:08 -703.775743 0.261906 BFGS: 35 15:08:09 -703.788848 0.256721 BFGS: 36 15:08:09 -703.801108 0.256242 BFGS: 37 15:08:09 -703.813785 0.249194 BFGS: 38 15:08:10 -703.825803 0.247645 BFGS: 39 15:08:10 -703.838469 0.238758 BFGS: 40 15:08:10 -703.850559 0.236059 BFGS: 41 15:08:10 -703.863397 0.225672 BFGS: 42 15:08:10 -703.875703 0.221552 BFGS: 43 15:08:11 -703.888720 0.210110 BFGS: 44 15:08:11 -703.902237 0.204330 BFGS: 45 15:08:11 -703.915343 0.192017 BFGS: 46 15:08:12 -703.927960 0.184592 BFGS: 47 15:08:13 -703.940994 0.171305 BFGS: 48 15:08:13 -703.953483 0.162370 BFGS: 49 15:08:13 -703.966223 0.147847 BFGS: 50 15:08:14 -703.978291 0.137631 BFGS: 51 15:08:14 -703.990466 0.123396 BFGS: 52 15:08:14 -704.001749 0.115201 BFGS: 53 15:08:15 -704.013053 0.104908 BFGS: 54 15:08:16 -704.023099 0.092482 BFGS: 55 15:08:16 -704.033143 0.078716 BFGS: 56 15:08:17 -704.041996 0.084360 BFGS: 57 15:08:17 -704.050674 0.091803 BFGS: 58 15:08:18 -704.060419 0.097685 BFGS: 59 15:08:18 -704.066074 0.088616 BFGS: 60 15:08:18 -704.071755 0.069523 BFGS: 61 15:08:19 -704.076512 0.046337 BFGS: 62 15:08:19 -704.078584 0.035683 BFGS: 63 15:08:19 -704.078991 0.026592 BFGS: 64 15:08:19 -704.079405 0.022589 BFGS: 65 15:08:20 -704.080274 0.026303 BFGS: 66 15:08:20 -704.080922 0.026207 BFGS: 67 15:08:20 -704.081340 0.029779 BFGS: 68 15:08:20 -704.081600 0.030246 BFGS: 69 15:08:21 -704.081877 0.030667 BFGS: 70 15:08:21 -704.082001 0.029078 BFGS: 71 15:08:21 -704.081946 0.026783 BFGS: 72 15:08:21 -704.081844 0.024834 BFGS: 73 15:08:21 -704.081751 0.023188 BFGS: 74 15:08:22 -704.081662 0.021428 BFGS: 75 15:08:22 -704.081613 0.019938 BFGS: 76 15:08:22 -704.081642 0.020326 BFGS: 77 15:08:22 -704.081786 0.024139 BFGS: 78 15:08:22 -704.082114 0.024503 BFGS: 79 15:08:23 -704.082727 0.023079 BFGS: 80 15:08:23 -704.083617 0.027802 BFGS: 81 15:08:23 -704.084493 0.031229 BFGS: 82 15:08:23 -704.085066 0.027709 BFGS: 83 15:08:24 -704.085376 0.019929 BFGS: 84 15:08:24 -704.085537 0.013807 BFGS: 85 15:08:24 -704.085595 0.015011 BFGS: 86 15:08:24 -704.085620 0.015533 BFGS: 87 15:08:25 -704.085657 0.015566 BFGS: 88 15:08:25 -704.085741 0.015301 BFGS: 89 15:08:25 -704.085925 0.015316 BFGS: 90 15:08:26 -704.086295 0.023825 BFGS: 91 15:08:26 -704.086923 0.029713 BFGS: 92 15:08:26 -704.087768 0.029886 BFGS: 93 15:08:26 -704.088665 0.026239 BFGS: 94 15:08:27 -704.089390 0.021357 BFGS: 95 15:08:27 -704.089880 0.016080 BFGS: 96 15:08:27 -704.090139 0.014560 BFGS: 97 15:08:27 -704.090340 0.014090 BFGS: 98 15:08:28 -704.090572 0.015138 BFGS: 99 15:08:28 -704.090871 0.016712 BFGS: 100 15:08:28 -704.091217 0.017260 BFGS: 101 15:08:29 -704.091563 0.016731 BFGS: 102 15:08:29 -704.091921 0.018655 BFGS: 103 15:08:29 -704.092326 0.019552 BFGS: 104 15:08:29 -704.092675 0.018550 BFGS: 105 15:08:29 -704.092778 0.012372 BFGS: 106 15:08:29 -704.092726 0.003684 BFGS: 107 15:08:30 -704.092697 0.001277 BFGS: 108 15:08:30 -704.092689 0.000979 BFGS: 109 15:08:31 -704.092680 0.000620 BFGS: 110 15:08:31 -704.092670 0.000420 BFGS: 111 15:08:31 -704.092664 0.000270 BFGS: 112 15:08:32 -704.092660 0.000198 BFGS: 113 15:08:32 -704.092659 0.000186 BFGS: 114 15:08:32 -704.092658 0.000181 BFGS: 115 15:08:33 -704.092659 0.000181 BFGS: 116 15:08:33 -704.092659 0.000181 BFGS: 117 15:08:33 -704.092659 0.000181 BFGS: 118 15:08:33 -704.092659 0.000180 BFGS: 119 15:08:34 -704.092659 0.000234 BFGS: 120 15:08:34 -704.092659 0.000381 BFGS: 121 15:08:35 -704.092658 0.000556 BFGS: 122 15:08:35 -704.092657 0.000653 BFGS: 123 15:08:35 -704.092654 0.000502 BFGS: 124 15:08:36 -704.092652 0.000189 BFGS: 125 15:08:36 -704.092652 0.000024 BFGS: 126 15:08:37 -704.092652 0.000001 BFGS: 127 15:08:37 -704.092652 0.000000 BFGS: 128 15:08:38 -704.092652 0.000000 BFGS: 129 15:08:38 -704.092652 0.000000 BFGS: 130 15:08:39 -704.092652 0.000000 BFGS: 131 15:08:39 -704.092652 0.000000 BFGS: 132 15:08:40 -704.092652 0.000000 BFGS: 133 15:08:40 -704.092652 0.000000 BFGS: 134 15:08:40 -704.092652 0.000000 BFGS: 135 15:08:41 -704.092652 0.000000 BFGS: 136 15:08:41 -704.092652 0.000000 BFGS: 137 15:08:41 -704.092652 0.000000 BFGS: 138 15:08:42 -704.092652 0.000000 BFGS: 139 15:08:42 -704.092652 0.000000 BFGS: 140 15:08:43 -704.092652 0.000000 Minimization converged after 140 steps. Maximum force component: 2.4321902234250334e-09 eV/Angstrom Maximum stress component: 2.3355486302932862e-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', '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'] basis = [[2.50000000e-01 2.50000000e-01 1.05927695e-34] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 1.81330005e-34] [8.44425701e-01 0.00000000e+00 5.00000000e-01] [1.55574299e-01 2.20625560e-36 5.00000000e-01] [3.44425701e-01 5.00000000e-01 5.00000000e-01] [6.55574299e-01 5.00000000e-01 5.00000000e-01] [4.31120155e-36 7.71070860e-01 2.40160770e-01] [4.26436679e-36 2.28929140e-01 2.40160770e-01] [4.47500003e-36 7.71070860e-01 7.59839230e-01] [0.00000000e+00 2.28929140e-01 7.59839230e-01] [5.00000000e-01 2.71070860e-01 2.40160770e-01] [5.00000000e-01 7.28929140e-01 2.40160770e-01] [5.00000000e-01 2.71070860e-01 7.59839230e-01] [5.00000000e-01 7.28929140e-01 7.59839230e-01] [7.85763076e-01 0.00000000e+00 1.78755475e-01] [2.14236924e-01 6.36236278e-37 1.78755475e-01] [2.14236924e-01 9.52176208e-37 8.21244525e-01] [7.85763076e-01 2.80327981e-37 8.21244525e-01] [2.85763076e-01 5.00000000e-01 1.78755475e-01] [7.14236924e-01 5.00000000e-01 1.78755475e-01] [7.14236924e-01 5.00000000e-01 8.21244525e-01] [2.85763076e-01 5.00000000e-01 8.21244525e-01] [6.83234155e-01 9.11889817e-01 0.00000000e+00] [3.16765845e-01 8.81101830e-02 7.84940967e-37] [3.16765845e-01 9.11889817e-01 4.57754319e-37] [6.83234155e-01 8.81101830e-02 0.00000000e+00] [1.83234155e-01 4.11889817e-01 6.30381580e-37] [8.16765845e-01 5.88110183e-01 5.10651991e-37] [8.16765845e-01 4.11889817e-01 0.00000000e+00] [1.83234155e-01 5.88110183e-01 0.00000000e+00] [4.04582355e-01 2.89673520e-01 5.00000000e-01] [5.95417645e-01 7.10326480e-01 5.00000000e-01] [5.95417645e-01 2.89673520e-01 5.00000000e-01] [4.04582355e-01 7.10326480e-01 5.00000000e-01] [9.04582355e-01 7.89673520e-01 5.00000000e-01] [9.54176451e-02 2.10326480e-01 5.00000000e-01] [9.54176451e-02 7.89673520e-01 5.00000000e-01] [9.04582355e-01 2.10326480e-01 5.00000000e-01] [9.06754797e-01 9.09127537e-01 2.31321821e-01] [9.32452032e-02 9.08724627e-02 2.31321821e-01] [9.32452032e-02 9.09127537e-01 7.68678179e-01] [9.06754797e-01 9.08724627e-02 7.68678179e-01] [4.06754797e-01 4.09127537e-01 2.31321821e-01] [5.93245203e-01 5.90872463e-01 2.31321821e-01] [5.93245203e-01 4.09127537e-01 7.68678179e-01] [4.06754797e-01 5.90872463e-01 7.68678179e-01] [9.32452032e-02 9.08724627e-02 7.68678179e-01] [9.06754797e-01 9.09127537e-01 7.68678179e-01] [9.06754797e-01 9.08724627e-02 2.31321821e-01] [9.32452032e-02 9.09127537e-01 2.31321821e-01] [5.93245203e-01 5.90872463e-01 7.68678179e-01] [4.06754797e-01 4.09127537e-01 7.68678179e-01] [4.06754797e-01 5.90872463e-01 2.31321821e-01] [5.93245203e-01 4.09127537e-01 2.31321821e-01] [3.65212807e-01 2.33767308e-01 1.81503436e-01] [6.34787193e-01 7.66232692e-01 1.81503436e-01] [6.34787193e-01 2.33767308e-01 8.18496564e-01] [3.65212807e-01 7.66232692e-01 8.18496564e-01] [8.65212807e-01 7.33767308e-01 1.81503436e-01] [1.34787193e-01 2.66232692e-01 1.81503436e-01] [1.34787193e-01 7.33767308e-01 8.18496564e-01] [8.65212807e-01 2.66232692e-01 8.18496564e-01] [6.34787193e-01 7.66232692e-01 8.18496564e-01] [3.65212807e-01 2.33767308e-01 8.18496564e-01] [3.65212807e-01 7.66232692e-01 1.81503436e-01] [6.34787193e-01 2.33767308e-01 1.81503436e-01] [1.34787193e-01 2.66232692e-01 8.18496564e-01] [8.65212807e-01 7.33767308e-01 8.18496564e-01] [8.65212807e-01 2.66232692e-01 1.81503436e-01] [1.34787193e-01 7.33767308e-01 1.81503436e-01] [7.36795042e-01 0.00000000e+00 1.86278316e-37] [2.63204958e-01 3.76207047e-37 1.49168363e-36] [2.36795042e-01 5.00000000e-01 0.00000000e+00] [7.63204958e-01 5.00000000e-01 7.86067462e-37] [8.60289047e-01 0.00000000e+00 2.86893481e-01] [1.39710953e-01 0.00000000e+00 2.86893481e-01] [1.39710953e-01 5.75533077e-37 7.13106519e-01] [8.60289047e-01 2.02772774e-36 7.13106519e-01] [3.60289047e-01 5.00000000e-01 2.86893481e-01] [6.39710953e-01 5.00000000e-01 2.86893481e-01] [6.39710953e-01 5.00000000e-01 7.13106519e-01] [3.60289047e-01 5.00000000e-01 7.13106519e-01] [3.26175471e-01 2.00449185e-01 2.11429145e-36] [6.73824529e-01 7.99550815e-01 0.00000000e+00] [6.73824529e-01 2.00449185e-01 3.17706899e-36] [3.26175471e-01 7.99550815e-01 0.00000000e+00] [8.26175471e-01 7.00449185e-01 2.86289711e-36] [1.73824529e-01 2.99550815e-01 0.00000000e+00] [1.73824529e-01 7.00449185e-01 0.00000000e+00] [8.26175471e-01 2.99550815e-01 1.34174872e-36] [4.19618271e-01 3.00956681e-01 2.88488636e-01] [5.80381729e-01 6.99043319e-01 2.88488636e-01] [5.80381729e-01 3.00956681e-01 7.11511364e-01] [4.19618271e-01 6.99043319e-01 7.11511364e-01] [9.19618271e-01 8.00956681e-01 2.88488636e-01] [8.03817293e-02 1.99043319e-01 2.88488636e-01] [8.03817293e-02 8.00956681e-01 7.11511364e-01] [9.19618271e-01 1.99043319e-01 7.11511364e-01] [5.80381729e-01 6.99043319e-01 7.11511364e-01] [4.19618271e-01 3.00956681e-01 7.11511364e-01] [4.19618271e-01 6.99043319e-01 2.88488636e-01] [5.80381729e-01 3.00956681e-01 2.88488636e-01] [8.03817293e-02 1.99043319e-01 7.11511364e-01] [9.19618271e-01 8.00956681e-01 7.11511364e-01] [9.19618271e-01 1.99043319e-01 2.88488636e-01] [8.03817293e-02 8.00956681e-01 2.88488636e-01]] cellpar = Cell([[18.798183346062956, -5.42537287251329e-37, 0.0], [2.3559302168397238e-36, 14.163592914422866, 0.0], [0.0, 0.0, 7.415531434375754]]) forces = [[ 5.35914445e-60 3.22185860e-23 0.00000000e+00] [-4.66484784e-23 -2.92896237e-24 0.00000000e+00] [ 1.16621196e-23 -3.36582244e-61 0.00000000e+00] [ 3.88737320e-24 1.75737742e-23 0.00000000e+00] [ 8.66594839e-10 -2.50109282e-47 0.00000000e+00] [-8.66594839e-10 2.50109282e-47 0.00000000e+00] [ 8.66594839e-10 -2.50109282e-47 0.00000000e+00] [-8.66594839e-10 2.50109282e-47 0.00000000e+00] [ 2.81690459e-46 1.69349200e-09 9.08484782e-10] [-2.81690459e-46 -1.69349200e-09 9.08484782e-10] [ 2.81690459e-46 1.69349200e-09 -9.08484782e-10] [-2.81690459e-46 -1.69349200e-09 -9.08484782e-10] [ 2.81690459e-46 1.69349200e-09 9.08484782e-10] [-2.81690459e-46 -1.69349200e-09 9.08484782e-10] [ 2.81690459e-46 1.69349200e-09 -9.08484782e-10] [-2.81690459e-46 -1.69349200e-09 -9.08484782e-10] [ 1.48764814e-09 -4.29352440e-47 1.70547599e-09] [-1.48764814e-09 4.29352440e-47 1.70547599e-09] [-1.48764814e-09 4.29352440e-47 -1.70547599e-09] [ 1.48764814e-09 -4.29352440e-47 -1.70547599e-09] [ 1.48764814e-09 -4.29352440e-47 1.70547599e-09] [-1.48764814e-09 4.29352440e-47 1.70547599e-09] [-1.48764814e-09 4.29352440e-47 -1.70547599e-09] [ 1.48764814e-09 -4.29352440e-47 -1.70547599e-09] [-1.82601217e-09 1.74579092e-09 -3.65613928e-31] [ 1.82601217e-09 -1.74579092e-09 0.00000000e+00] [ 1.82601217e-09 1.74579092e-09 3.65613928e-31] [-1.82601217e-09 -1.74579092e-09 0.00000000e+00] [-1.82601217e-09 1.74579092e-09 -1.82806964e-31] [ 1.82601217e-09 -1.74579092e-09 0.00000000e+00] [ 1.82601217e-09 1.74579092e-09 1.82806964e-31] [-1.82601217e-09 -1.74579092e-09 0.00000000e+00] [ 6.93924879e-10 9.76456439e-10 0.00000000e+00] [-6.93924879e-10 -9.76456439e-10 0.00000000e+00] [-6.93924879e-10 9.76456439e-10 0.00000000e+00] [ 6.93924879e-10 -9.76456439e-10 0.00000000e+00] [ 6.93924879e-10 9.76456439e-10 0.00000000e+00] [-6.93924879e-10 -9.76456439e-10 0.00000000e+00] [-6.93924879e-10 9.76456439e-10 0.00000000e+00] [ 6.93924879e-10 -9.76456439e-10 0.00000000e+00] [ 3.15793709e-10 3.05754742e-10 3.71820891e-10] [-3.15793709e-10 -3.05754742e-10 3.71820891e-10] [-3.15793709e-10 3.05754742e-10 -3.71820891e-10] [ 3.15793709e-10 -3.05754742e-10 -3.71820891e-10] [ 3.15793709e-10 3.05754742e-10 3.71820891e-10] [-3.15793709e-10 -3.05754742e-10 3.71820891e-10] [-3.15793709e-10 3.05754742e-10 -3.71820891e-10] [ 3.15793709e-10 -3.05754742e-10 -3.71820891e-10] [-3.15793709e-10 -3.05754742e-10 -3.71820891e-10] [ 3.15793709e-10 3.05754742e-10 -3.71820891e-10] [ 3.15793709e-10 -3.05754742e-10 3.71820891e-10] [-3.15793709e-10 3.05754742e-10 3.71820891e-10] [-3.15793709e-10 -3.05754742e-10 -3.71820891e-10] [ 3.15793709e-10 3.05754742e-10 -3.71820891e-10] [ 3.15793709e-10 -3.05754742e-10 3.71820891e-10] [-3.15793709e-10 3.05754742e-10 3.71820891e-10] [ 8.57957770e-10 9.21872217e-10 1.79963786e-09] [-8.57957770e-10 -9.21872217e-10 1.79963786e-09] [-8.57957770e-10 9.21872217e-10 -1.79963786e-09] [ 8.57957770e-10 -9.21872217e-10 -1.79963786e-09] [ 8.57957770e-10 9.21872217e-10 1.79963786e-09] [-8.57957770e-10 -9.21872217e-10 1.79963786e-09] [-8.57957770e-10 9.21872217e-10 -1.79963786e-09] [ 8.57957770e-10 -9.21872217e-10 -1.79963786e-09] [-8.57957770e-10 -9.21872217e-10 -1.79963786e-09] [ 8.57957770e-10 9.21872217e-10 -1.79963786e-09] [ 8.57957770e-10 -9.21872217e-10 1.79963786e-09] [-8.57957770e-10 9.21872217e-10 1.79963786e-09] [-8.57957770e-10 -9.21872217e-10 -1.79963786e-09] [ 8.57957770e-10 9.21872217e-10 -1.79963786e-09] [ 8.57957770e-10 -9.21872217e-10 1.79963786e-09] [-8.57957770e-10 9.21872217e-10 1.79963786e-09] [ 2.43219022e-09 -7.01958195e-47 0.00000000e+00] [-2.43219022e-09 7.01958195e-47 0.00000000e+00] [ 2.43219022e-09 -7.01958195e-47 1.82806964e-31] [-2.43219022e-09 7.01958195e-47 0.00000000e+00] [-9.99296141e-10 2.88408410e-47 -5.39953912e-10] [ 9.99296141e-10 -2.88408410e-47 -5.39953912e-10] [ 9.99296141e-10 -2.88408410e-47 5.39953912e-10] [-9.99296141e-10 2.88408410e-47 5.39953912e-10] [-9.99296141e-10 2.88408410e-47 -5.39953912e-10] [ 9.99296141e-10 -2.88408410e-47 -5.39953912e-10] [ 9.99296141e-10 -2.88408410e-47 5.39953912e-10] [-9.99296141e-10 2.88408410e-47 5.39953912e-10] [ 1.58393809e-09 1.03965086e-09 0.00000000e+00] [-1.58393809e-09 -1.03965086e-09 0.00000000e+00] [-1.58393809e-09 1.03965086e-09 0.00000000e+00] [ 1.58393809e-09 -1.03965086e-09 0.00000000e+00] [ 1.58393809e-09 1.03965086e-09 0.00000000e+00] [-1.58393809e-09 -1.03965086e-09 0.00000000e+00] [-1.58393809e-09 1.03965086e-09 0.00000000e+00] [ 1.58393809e-09 -1.03965086e-09 0.00000000e+00] [-3.56767064e-12 -1.36558088e-09 1.76383319e-10] [ 3.56767064e-12 1.36558088e-09 1.76383319e-10] [ 3.56767064e-12 -1.36558088e-09 -1.76383319e-10] [-3.56767064e-12 1.36558088e-09 -1.76383319e-10] [-3.56767064e-12 -1.36558088e-09 1.76383319e-10] [ 3.56767064e-12 1.36558088e-09 1.76383319e-10] [ 3.56767064e-12 -1.36558088e-09 -1.76383319e-10] [-3.56767064e-12 1.36558088e-09 -1.76383319e-10] [ 3.56767064e-12 1.36558088e-09 -1.76383319e-10] [-3.56767064e-12 -1.36558088e-09 -1.76383319e-10] [-3.56767064e-12 1.36558088e-09 1.76383319e-10] [ 3.56767064e-12 -1.36558088e-09 1.76383319e-10] [ 3.56767064e-12 1.36558088e-09 -1.76383319e-10] [-3.56767064e-12 -1.36558088e-09 -1.76383319e-10] [-3.56767064e-12 1.36558088e-09 1.76383319e-10] [ 3.56767064e-12 -1.36558088e-09 1.76383319e-10]] stress = [-1.84581755e-11 -2.33554863e-11 -5.94733688e-12 0.00000000e+00 0.00000000e+00 -6.06793708e-30] energy per atom = -6.423369787631584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0