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 16:43:15 -702.890786 1.0049 BFGS: 1 16:43:16 -703.020167 0.6066 BFGS: 2 16:43:17 -703.127611 0.3584 BFGS: 3 16:43:19 -703.279685 0.2269 BFGS: 4 16:43:20 -703.292748 0.1439 BFGS: 5 16:43:21 -703.312819 0.1173 BFGS: 6 16:43:23 -703.324163 0.1220 BFGS: 7 16:43:24 -703.336110 0.1409 BFGS: 8 16:43:27 -703.343752 0.1019 BFGS: 9 16:43:30 -703.351859 0.1076 BFGS: 10 16:43:32 -703.360906 0.1270 BFGS: 11 16:43:34 -703.372551 0.1656 BFGS: 12 16:43:37 -703.385521 0.1600 BFGS: 13 16:43:39 -703.416624 0.1593 BFGS: 14 16:43:43 -703.430952 0.2429 BFGS: 15 16:43:44 -703.449473 0.1880 BFGS: 16 16:43:45 -703.472379 0.1916 BFGS: 17 16:43:46 -703.480434 0.1811 BFGS: 18 16:43:47 -703.494553 0.1984 BFGS: 19 16:43:49 -703.521295 0.2350 BFGS: 20 16:43:50 -703.543509 0.2543 BFGS: 21 16:43:51 -703.566493 0.2546 BFGS: 22 16:43:53 -703.583684 0.2685 BFGS: 23 16:43:54 -703.602543 0.2560 BFGS: 24 16:43:56 -703.618301 0.2609 BFGS: 25 16:43:58 -703.635292 0.2567 BFGS: 26 16:43:59 -703.652031 0.2585 BFGS: 27 16:44:00 -703.669333 0.2566 BFGS: 28 16:44:01 -703.685852 0.2588 BFGS: 29 16:44:04 -703.703448 0.2646 BFGS: 30 16:44:05 -703.719499 0.2610 BFGS: 31 16:44:06 -703.734654 0.2639 BFGS: 32 16:44:08 -703.748806 0.2648 BFGS: 33 16:44:10 -703.762773 0.2613 BFGS: 34 16:44:13 -703.775743 0.2619 BFGS: 35 16:44:14 -703.788848 0.2567 BFGS: 36 16:44:16 -703.801108 0.2562 BFGS: 37 16:44:17 -703.813785 0.2492 BFGS: 38 16:44:18 -703.825803 0.2476 BFGS: 39 16:44:19 -703.838469 0.2388 BFGS: 40 16:44:20 -703.850559 0.2361 BFGS: 41 16:44:20 -703.863397 0.2257 BFGS: 42 16:44:21 -703.875703 0.2216 BFGS: 43 16:44:21 -703.888720 0.2101 BFGS: 44 16:44:22 -703.902237 0.2043 BFGS: 45 16:44:23 -703.915343 0.1920 BFGS: 46 16:44:24 -703.927960 0.1846 BFGS: 47 16:44:26 -703.940994 0.1713 BFGS: 48 16:44:27 -703.953483 0.1624 BFGS: 49 16:44:29 -703.966223 0.1478 BFGS: 50 16:44:30 -703.978291 0.1376 BFGS: 51 16:44:31 -703.990466 0.1234 BFGS: 52 16:44:32 -704.001749 0.1152 BFGS: 53 16:44:33 -704.013053 0.1049 BFGS: 54 16:44:35 -704.023099 0.0925 BFGS: 55 16:44:36 -704.033143 0.0787 BFGS: 56 16:44:37 -704.041996 0.0844 BFGS: 57 16:44:38 -704.050674 0.0918 BFGS: 58 16:44:38 -704.060419 0.0977 BFGS: 59 16:44:39 -704.066074 0.0886 BFGS: 60 16:44:40 -704.071755 0.0695 BFGS: 61 16:44:41 -704.076512 0.0463 BFGS: 62 16:44:42 -704.078584 0.0357 BFGS: 63 16:44:43 -704.078991 0.0266 BFGS: 64 16:44:45 -704.079405 0.0226 BFGS: 65 16:44:46 -704.080274 0.0263 BFGS: 66 16:44:47 -704.080922 0.0262 BFGS: 67 16:44:48 -704.081340 0.0298 BFGS: 68 16:44:49 -704.081600 0.0302 BFGS: 69 16:44:50 -704.081877 0.0307 BFGS: 70 16:44:50 -704.082001 0.0291 BFGS: 71 16:44:51 -704.081946 0.0268 BFGS: 72 16:44:52 -704.081844 0.0248 BFGS: 73 16:44:53 -704.081751 0.0232 BFGS: 74 16:44:53 -704.081662 0.0214 BFGS: 75 16:44:54 -704.081613 0.0199 BFGS: 76 16:44:55 -704.081642 0.0203 BFGS: 77 16:44:56 -704.081786 0.0241 BFGS: 78 16:44:57 -704.082114 0.0245 BFGS: 79 16:44:58 -704.082727 0.0231 BFGS: 80 16:44:59 -704.083617 0.0278 BFGS: 81 16:45:00 -704.084493 0.0312 BFGS: 82 16:45:01 -704.085066 0.0277 BFGS: 83 16:45:03 -704.085376 0.0199 BFGS: 84 16:45:04 -704.085537 0.0138 BFGS: 85 16:45:05 -704.085595 0.0150 BFGS: 86 16:45:06 -704.085620 0.0155 BFGS: 87 16:45:08 -704.085657 0.0156 BFGS: 88 16:45:09 -704.085741 0.0153 BFGS: 89 16:45:10 -704.085925 0.0153 BFGS: 90 16:45:10 -704.086295 0.0238 BFGS: 91 16:45:12 -704.086923 0.0297 BFGS: 92 16:45:13 -704.087768 0.0299 BFGS: 93 16:45:14 -704.088665 0.0262 BFGS: 94 16:45:16 -704.089390 0.0214 BFGS: 95 16:45:17 -704.089880 0.0161 BFGS: 96 16:45:19 -704.090139 0.0146 BFGS: 97 16:45:20 -704.090340 0.0141 BFGS: 98 16:45:21 -704.090572 0.0151 BFGS: 99 16:45:21 -704.090871 0.0167 BFGS: 100 16:45:22 -704.091217 0.0173 BFGS: 101 16:45:23 -704.091563 0.0167 BFGS: 102 16:45:24 -704.091921 0.0187 BFGS: 103 16:45:25 -704.092326 0.0196 BFGS: 104 16:45:25 -704.092675 0.0185 BFGS: 105 16:45:27 -704.092778 0.0124 BFGS: 106 16:45:28 -704.092726 0.0037 BFGS: 107 16:45:30 -704.092697 0.0013 BFGS: 108 16:45:30 -704.092689 0.0010 BFGS: 109 16:45:31 -704.092680 0.0006 BFGS: 110 16:45:33 -704.092670 0.0004 BFGS: 111 16:45:33 -704.092664 0.0003 BFGS: 112 16:45:35 -704.092660 0.0002 BFGS: 113 16:45:35 -704.092659 0.0002 BFGS: 114 16:45:36 -704.092658 0.0002 BFGS: 115 16:45:37 -704.092659 0.0002 BFGS: 116 16:45:37 -704.092659 0.0002 BFGS: 117 16:45:38 -704.092659 0.0002 BFGS: 118 16:45:40 -704.092659 0.0002 BFGS: 119 16:45:41 -704.092659 0.0002 BFGS: 120 16:45:42 -704.092659 0.0004 BFGS: 121 16:45:44 -704.092658 0.0006 BFGS: 122 16:45:46 -704.092657 0.0007 BFGS: 123 16:45:46 -704.092654 0.0005 BFGS: 124 16:45:47 -704.092652 0.0002 BFGS: 125 16:45:48 -704.092652 0.0000 BFGS: 126 16:45:49 -704.092652 0.0000 BFGS: 127 16:45:51 -704.092652 0.0000 BFGS: 128 16:45:52 -704.092652 0.0000 BFGS: 129 16:45:54 -704.092652 0.0000 BFGS: 130 16:45:54 -704.092652 0.0000 BFGS: 131 16:45:55 -704.092652 0.0000 BFGS: 132 16:45:57 -704.092652 0.0000 BFGS: 133 16:45:58 -704.092652 0.0000 BFGS: 134 16:45:58 -704.092652 0.0000 BFGS: 135 16:45:58 -704.092652 0.0000 BFGS: 136 16:45:59 -704.092652 0.0000 BFGS: 137 16:46:00 -704.092652 0.0000 BFGS: 138 16:46:02 -704.092652 0.0000 BFGS: 139 16:46:02 -704.092652 0.0000 BFGS: 140 16:46:03 -704.092652 0.0000 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