element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 02:41:30 -148.581487 0.6283 BFGS: 1 02:41:30 -148.697083 0.5371 BFGS: 2 02:41:30 -148.986274 0.2791 BFGS: 3 02:41:30 -149.010249 0.2633 BFGS: 4 02:41:30 -149.131420 0.1369 BFGS: 5 02:41:30 -149.144940 0.1380 BFGS: 6 02:41:30 -149.191960 0.1382 BFGS: 7 02:41:30 -149.215080 0.1427 BFGS: 8 02:41:30 -149.235736 0.1376 BFGS: 9 02:41:30 -149.249992 0.1286 BFGS: 10 02:41:30 -149.272732 0.1407 BFGS: 11 02:41:30 -149.298852 0.1574 BFGS: 12 02:41:30 -149.322799 0.1395 BFGS: 13 02:41:30 -149.341696 0.1357 BFGS: 14 02:41:30 -149.361941 0.1462 BFGS: 15 02:41:30 -149.386249 0.1268 BFGS: 16 02:41:30 -149.410011 0.1236 BFGS: 17 02:41:30 -149.427309 0.1265 BFGS: 18 02:41:30 -149.440077 0.1146 BFGS: 19 02:41:30 -149.453684 0.1078 BFGS: 20 02:41:31 -149.467455 0.1114 BFGS: 21 02:41:31 -149.476870 0.1104 BFGS: 22 02:41:31 -149.482611 0.1122 BFGS: 23 02:41:31 -149.488051 0.1131 BFGS: 24 02:41:31 -149.496435 0.1126 BFGS: 25 02:41:31 -149.508718 0.1261 BFGS: 26 02:41:31 -149.521801 0.1177 BFGS: 27 02:41:31 -149.534628 0.1218 BFGS: 28 02:41:31 -149.547126 0.1119 BFGS: 29 02:41:31 -149.558873 0.0875 BFGS: 30 02:41:31 -149.569013 0.0995 BFGS: 31 02:41:31 -149.576669 0.0870 BFGS: 32 02:41:31 -149.584354 0.0752 BFGS: 33 02:41:31 -149.591385 0.0752 BFGS: 34 02:41:31 -149.600110 0.0766 BFGS: 35 02:41:31 -149.608704 0.0932 BFGS: 36 02:41:31 -149.616154 0.0922 BFGS: 37 02:41:31 -149.623568 0.1039 BFGS: 38 02:41:31 -149.631668 0.1076 BFGS: 39 02:41:31 -149.640358 0.0944 BFGS: 40 02:41:31 -149.649120 0.0780 BFGS: 41 02:41:31 -149.657314 0.0880 BFGS: 42 02:41:31 -149.664524 0.0975 BFGS: 43 02:41:31 -149.670707 0.0958 BFGS: 44 02:41:31 -149.677854 0.0795 BFGS: 45 02:41:31 -149.687772 0.0922 BFGS: 46 02:41:31 -149.696005 0.0777 BFGS: 47 02:41:31 -149.701537 0.0788 BFGS: 48 02:41:31 -149.705162 0.0689 BFGS: 49 02:41:31 -149.708497 0.0524 BFGS: 50 02:41:31 -149.711206 0.0376 BFGS: 51 02:41:31 -149.712995 0.0350 BFGS: 52 02:41:31 -149.714157 0.0346 BFGS: 53 02:41:31 -149.715265 0.0346 BFGS: 54 02:41:31 -149.716541 0.0343 BFGS: 55 02:41:31 -149.717750 0.0344 BFGS: 56 02:41:31 -149.718744 0.0340 BFGS: 57 02:41:31 -149.719754 0.0330 BFGS: 58 02:41:31 -149.721113 0.0305 BFGS: 59 02:41:31 -149.722760 0.0358 BFGS: 60 02:41:31 -149.724174 0.0352 BFGS: 61 02:41:31 -149.725078 0.0279 BFGS: 62 02:41:31 -149.725738 0.0258 BFGS: 63 02:41:31 -149.726391 0.0253 BFGS: 64 02:41:31 -149.726968 0.0241 BFGS: 65 02:41:31 -149.727387 0.0226 BFGS: 66 02:41:31 -149.727726 0.0232 BFGS: 67 02:41:31 -149.728096 0.0252 BFGS: 68 02:41:31 -149.728523 0.0225 BFGS: 69 02:41:31 -149.728975 0.0236 BFGS: 70 02:41:31 -149.729444 0.0231 BFGS: 71 02:41:32 -149.729956 0.0187 BFGS: 72 02:41:32 -149.730471 0.0204 BFGS: 73 02:41:32 -149.730906 0.0228 BFGS: 74 02:41:32 -149.731285 0.0203 BFGS: 75 02:41:32 -149.731717 0.0199 BFGS: 76 02:41:32 -149.732238 0.0187 BFGS: 77 02:41:32 -149.732688 0.0127 BFGS: 78 02:41:32 -149.732934 0.0155 BFGS: 79 02:41:32 -149.733070 0.0158 BFGS: 80 02:41:32 -149.733222 0.0149 BFGS: 81 02:41:32 -149.733433 0.0124 BFGS: 82 02:41:32 -149.733638 0.0119 BFGS: 83 02:41:32 -149.733774 0.0121 BFGS: 84 02:41:32 -149.733866 0.0100 BFGS: 85 02:41:32 -149.733969 0.0107 BFGS: 86 02:41:32 -149.734093 0.0095 BFGS: 87 02:41:32 -149.734194 0.0080 BFGS: 88 02:41:32 -149.734251 0.0081 BFGS: 89 02:41:32 -149.734288 0.0067 BFGS: 90 02:41:32 -149.734327 0.0061 BFGS: 91 02:41:32 -149.734370 0.0050 BFGS: 92 02:41:32 -149.734406 0.0057 BFGS: 93 02:41:32 -149.734436 0.0053 BFGS: 94 02:41:32 -149.734466 0.0041 BFGS: 95 02:41:32 -149.734494 0.0038 BFGS: 96 02:41:32 -149.734513 0.0031 BFGS: 97 02:41:32 -149.734522 0.0026 BFGS: 98 02:41:32 -149.734529 0.0022 BFGS: 99 02:41:32 -149.734535 0.0019 BFGS: 100 02:41:32 -149.734540 0.0019 BFGS: 101 02:41:32 -149.734543 0.0020 BFGS: 102 02:41:32 -149.734544 0.0020 BFGS: 103 02:41:32 -149.734547 0.0021 BFGS: 104 02:41:32 -149.734550 0.0020 BFGS: 105 02:41:32 -149.734553 0.0022 BFGS: 106 02:41:32 -149.734557 0.0020 BFGS: 107 02:41:32 -149.734560 0.0014 BFGS: 108 02:41:32 -149.734562 0.0013 BFGS: 109 02:41:32 -149.734563 0.0013 BFGS: 110 02:41:32 -149.734564 0.0013 BFGS: 111 02:41:32 -149.734565 0.0014 BFGS: 112 02:41:32 -149.734566 0.0014 BFGS: 113 02:41:32 -149.734567 0.0013 BFGS: 114 02:41:32 -149.734568 0.0013 BFGS: 115 02:41:32 -149.734569 0.0012 BFGS: 116 02:41:32 -149.734570 0.0011 BFGS: 117 02:41:32 -149.734571 0.0011 BFGS: 118 02:41:32 -149.734572 0.0011 BFGS: 119 02:41:32 -149.734573 0.0011 BFGS: 120 02:41:32 -149.734574 0.0014 BFGS: 121 02:41:32 -149.734576 0.0014 BFGS: 122 02:41:33 -149.734578 0.0013 BFGS: 123 02:41:33 -149.734579 0.0012 BFGS: 124 02:41:33 -149.734580 0.0012 BFGS: 125 02:41:33 -149.734581 0.0011 BFGS: 126 02:41:33 -149.734582 0.0011 BFGS: 127 02:41:33 -149.734583 0.0012 BFGS: 128 02:41:33 -149.734584 0.0012 BFGS: 129 02:41:33 -149.734584 0.0013 BFGS: 130 02:41:33 -149.734585 0.0013 BFGS: 131 02:41:33 -149.734586 0.0013 BFGS: 132 02:41:33 -149.734587 0.0013 BFGS: 133 02:41:33 -149.734588 0.0013 BFGS: 134 02:41:33 -149.734590 0.0014 BFGS: 135 02:41:33 -149.734593 0.0019 BFGS: 136 02:41:33 -149.734599 0.0022 BFGS: 137 02:41:33 -149.734606 0.0022 BFGS: 138 02:41:33 -149.734611 0.0017 BFGS: 139 02:41:33 -149.734614 0.0014 BFGS: 140 02:41:33 -149.734616 0.0013 BFGS: 141 02:41:33 -149.734618 0.0011 BFGS: 142 02:41:33 -149.734620 0.0010 BFGS: 143 02:41:33 -149.734621 0.0009 BFGS: 144 02:41:33 -149.734622 0.0009 BFGS: 145 02:41:33 -149.734622 0.0007 BFGS: 146 02:41:33 -149.734623 0.0006 BFGS: 147 02:41:33 -149.734623 0.0006 BFGS: 148 02:41:33 -149.734623 0.0006 BFGS: 149 02:41:33 -149.734624 0.0006 BFGS: 150 02:41:33 -149.734624 0.0006 BFGS: 151 02:41:33 -149.734624 0.0006 BFGS: 152 02:41:33 -149.734624 0.0006 BFGS: 153 02:41:33 -149.734624 0.0006 BFGS: 154 02:41:33 -149.734624 0.0006 BFGS: 155 02:41:33 -149.734625 0.0006 BFGS: 156 02:41:33 -149.734625 0.0006 BFGS: 157 02:41:33 -149.734625 0.0006 BFGS: 158 02:41:33 -149.734625 0.0006 BFGS: 159 02:41:33 -149.734625 0.0006 BFGS: 160 02:41:33 -149.734625 0.0006 BFGS: 161 02:41:33 -149.734625 0.0006 BFGS: 162 02:41:33 -149.734625 0.0007 BFGS: 163 02:41:33 -149.734625 0.0007 BFGS: 164 02:41:34 -149.734626 0.0007 BFGS: 165 02:41:34 -149.734626 0.0007 BFGS: 166 02:41:34 -149.734626 0.0007 BFGS: 167 02:41:34 -149.734626 0.0006 BFGS: 168 02:41:34 -149.734626 0.0006 BFGS: 169 02:41:34 -149.734627 0.0009 BFGS: 170 02:41:34 -149.734629 0.0013 BFGS: 171 02:41:34 -149.734631 0.0014 BFGS: 172 02:41:34 -149.734634 0.0012 BFGS: 173 02:41:34 -149.734635 0.0006 BFGS: 174 02:41:34 -149.734635 0.0002 BFGS: 175 02:41:34 -149.734635 0.0001 BFGS: 176 02:41:34 -149.734635 0.0000 BFGS: 177 02:41:34 -149.734635 0.0000 BFGS: 178 02:41:34 -149.734635 0.0000 BFGS: 179 02:41:34 -149.734635 0.0000 BFGS: 180 02:41:34 -149.734635 0.0000 BFGS: 181 02:41:34 -149.734635 0.0000 BFGS: 182 02:41:34 -149.734635 0.0000 BFGS: 183 02:41:34 -149.734635 0.0000 BFGS: 184 02:41:34 -149.734635 0.0001 BFGS: 185 02:41:34 -149.734635 0.0001 BFGS: 186 02:41:34 -149.734635 0.0001 BFGS: 187 02:41:34 -149.734635 0.0001 BFGS: 188 02:41:34 -149.734635 0.0000 BFGS: 189 02:41:34 -149.734635 0.0000 BFGS: 190 02:41:34 -149.734635 0.0000 BFGS: 191 02:41:34 -149.734635 0.0000 BFGS: 192 02:41:34 -149.734635 0.0000 BFGS: 193 02:41:34 -149.734635 0.0000 Minimization converged after 193 steps. Maximum force component: 4.1716047185624175e-09 eV/Angstrom Maximum stress component: 2.0393186293405063e-10 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', '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 = [[0.00000000e+00 3.54901713e-01 1.42512469e-34] [5.00000000e-01 8.54901713e-01 3.26744271e-18] [0.00000000e+00 6.45098287e-01 7.77340742e-35] [5.00000000e-01 1.45098287e-01 2.80066518e-18] [4.56730940e-01 5.73014350e-35 8.18840493e-01] [5.43269060e-01 1.09230861e-34 1.81159507e-01] [9.56730940e-01 5.00000000e-01 8.18840493e-01] [4.32690595e-02 5.00000000e-01 1.81159507e-01] [6.62774837e-01 1.96973683e-35 5.54471054e-01] [3.37225163e-01 8.41614827e-35 4.45528946e-01] [1.62774837e-01 5.00000000e-01 5.54471054e-01] [8.37225163e-01 5.00000000e-01 4.45528946e-01] [2.32634352e-01 4.20807413e-35 1.54373707e-01] [7.67365648e-01 0.00000000e+00 8.45626293e-01] [7.32634352e-01 5.00000000e-01 1.54373707e-01] [2.67365648e-01 5.00000000e-01 8.45626293e-01] [5.57040873e-01 8.74219037e-01 6.60766231e-01] [4.42959127e-01 8.74219037e-01 3.39233769e-01] [5.70408731e-02 3.74219037e-01 6.60766231e-01] [9.42959127e-01 3.74219037e-01 3.39233769e-01] [4.42959127e-01 1.25780963e-01 3.39233769e-01] [5.57040873e-01 1.25780963e-01 6.60766231e-01] [9.42959127e-01 6.25780963e-01 3.39233769e-01] [5.70408731e-02 6.25780963e-01 6.60766231e-01] [4.21584959e-01 8.12973821e-01 7.66179140e-01] [5.78415041e-01 8.12973821e-01 2.33820860e-01] [9.21584959e-01 3.12973821e-01 7.66179140e-01] [7.84150412e-02 3.12973821e-01 2.33820860e-01] [5.78415041e-01 1.87026179e-01 2.33820860e-01] [4.21584959e-01 1.87026179e-01 7.66179140e-01] [7.84150412e-02 6.87026179e-01 2.33820860e-01] [9.21584959e-01 6.87026179e-01 7.66179140e-01] [6.75236443e-01 8.19983209e-01 4.34001526e-01] [3.24763557e-01 8.19983209e-01 5.65998474e-01] [1.75236443e-01 3.19983209e-01 4.34001526e-01] [8.24763557e-01 3.19983209e-01 5.65998474e-01] [3.24763557e-01 1.80016791e-01 5.65998474e-01] [6.75236443e-01 1.80016791e-01 4.34001526e-01] [8.24763557e-01 6.80016791e-01 5.65998474e-01] [1.75236443e-01 6.80016791e-01 4.34001526e-01] [2.88216994e-01 8.68961293e-01 9.08554318e-01] [7.11783006e-01 8.68961293e-01 9.14456820e-02] [7.88216994e-01 3.68961293e-01 9.08554318e-01] [2.11783006e-01 3.68961293e-01 9.14456820e-02] [7.11783006e-01 1.31038707e-01 9.14456820e-02] [2.88216994e-01 1.31038707e-01 9.08554318e-01] [2.11783006e-01 6.31038707e-01 9.14456820e-02] [7.88216994e-01 6.31038707e-01 9.08554318e-01] [6.81337514e-01 8.58477147e-01 7.71977713e-01] [3.18662486e-01 8.58477147e-01 2.28022287e-01] [1.81337514e-01 3.58477147e-01 7.71977713e-01] [8.18662486e-01 3.58477147e-01 2.28022287e-01] [3.18662486e-01 1.41522853e-01 2.28022287e-01] [6.81337514e-01 1.41522853e-01 7.71977713e-01] [8.18662486e-01 6.41522853e-01 2.28022287e-01] [1.81337514e-01 6.41522853e-01 7.71977713e-01] [6.87229082e-01 3.14999773e-01 1.82914856e-01] [3.12770918e-01 3.14999773e-01 8.17085144e-01] [1.87229082e-01 8.14999773e-01 1.82914856e-01] [8.12770918e-01 8.14999773e-01 8.17085144e-01] [3.12770918e-01 6.85000227e-01 8.17085144e-01] [6.87229082e-01 6.85000227e-01 1.82914856e-01] [8.12770918e-01 1.85000227e-01 8.17085144e-01] [1.87229082e-01 1.85000227e-01 1.82914856e-01] [4.83256710e-01 8.86058640e-01 8.10395854e-01] [5.16743290e-01 8.86058640e-01 1.89604146e-01] [9.83256710e-01 3.86058640e-01 8.10395854e-01] [1.67432898e-02 3.86058640e-01 1.89604146e-01] [5.16743290e-01 1.13941360e-01 1.89604146e-01] [4.83256710e-01 1.13941360e-01 8.10395854e-01] [1.67432898e-02 6.13941360e-01 1.89604146e-01] [9.83256710e-01 6.13941360e-01 8.10395854e-01] [6.44454594e-01 8.86705401e-01 6.05864550e-01] [3.55545406e-01 8.86705401e-01 3.94135450e-01] [1.44454594e-01 3.86705401e-01 6.05864550e-01] [8.55545406e-01 3.86705401e-01 3.94135450e-01] [3.55545406e-01 1.13294599e-01 3.94135450e-01] [6.44454594e-01 1.13294599e-01 6.05864550e-01] [8.55545406e-01 6.13294599e-01 3.94135450e-01] [1.44454594e-01 6.13294599e-01 6.05864550e-01] [2.56255784e-01 8.86273234e-01 1.18355065e-01] [7.43744216e-01 8.86273234e-01 8.81644935e-01] [7.56255784e-01 3.86273234e-01 1.18355065e-01] [2.43744216e-01 3.86273234e-01 8.81644935e-01] [7.43744216e-01 1.13726766e-01 8.81644935e-01] [2.56255784e-01 1.13726766e-01 1.18355065e-01] [2.43744216e-01 6.13726766e-01 8.81644935e-01] [7.56255784e-01 6.13726766e-01 1.18355065e-01] [3.36820433e-01 7.96821212e-01 7.63461155e-01] [6.63179567e-01 7.96821212e-01 2.36538845e-01] [8.36820433e-01 2.96821212e-01 7.63461155e-01] [1.63179567e-01 2.96821212e-01 2.36538845e-01] [6.63179567e-01 2.03178788e-01 2.36538845e-01] [3.36820433e-01 2.03178788e-01 7.63461155e-01] [1.63179567e-01 7.03178788e-01 2.36538845e-01] [8.36820433e-01 7.03178788e-01 7.63461155e-01]] cellpar = Cell([[18.564760471534186, 1.513658249282466e-18, 0.04771260403128516], [1.1025620937345671e-18, 13.444200438107929, 6.380546747438552e-19], [1.547027368829648, 4.784590209080427e-19, 7.436739374981835]]) forces = [[ 9.43547222e-29 1.15052368e-09 5.46032481e-29] [ 9.43547222e-29 1.15052368e-09 5.46032481e-29] [-9.43547222e-29 -1.15052368e-09 -5.46032481e-29] [-9.43547222e-29 -1.15052368e-09 -5.46032481e-29] [-1.09632227e-09 -1.00710313e-28 -2.41688538e-10] [ 1.09632227e-09 1.00710313e-28 2.41688538e-10] [-1.09632227e-09 -1.00710313e-28 -2.41688538e-10] [ 1.09632227e-09 1.00710313e-28 2.41688538e-10] [ 9.42454828e-10 2.96877460e-29 -9.92364234e-10] [-9.42454828e-10 -2.96877460e-29 9.92364234e-10] [ 9.42454828e-10 2.96877460e-29 -9.92364234e-10] [-9.42454828e-10 -2.96877460e-29 9.92364234e-10] [-2.26412185e-10 -1.48283810e-29 7.60380978e-11] [ 2.26412185e-10 1.48283810e-29 -7.60380978e-11] [-2.26412185e-10 -1.48283810e-29 7.60380978e-11] [ 2.26412185e-10 1.48283810e-29 -7.60380978e-11] [ 1.72365743e-09 2.63709141e-10 -1.35223480e-09] [-1.72365743e-09 2.63709141e-10 1.35223480e-09] [ 1.72365743e-09 2.63709141e-10 -1.35223480e-09] [-1.72365743e-09 2.63709141e-10 1.35223480e-09] [-1.72365743e-09 -2.63709141e-10 1.35223480e-09] [ 1.72365743e-09 -2.63709141e-10 -1.35223480e-09] [-1.72365743e-09 -2.63709141e-10 1.35223480e-09] [ 1.72365743e-09 -2.63709141e-10 -1.35223480e-09] [-4.14196286e-09 -3.43303452e-10 3.74193473e-10] [ 4.14196286e-09 -3.43303452e-10 -3.74193473e-10] [-4.14196286e-09 -3.43303452e-10 3.74193473e-10] [ 4.14196286e-09 -3.43303452e-10 -3.74193473e-10] [ 4.14196286e-09 3.43303452e-10 -3.74193473e-10] [-4.14196286e-09 3.43303452e-10 3.74193473e-10] [ 4.14196286e-09 3.43303452e-10 -3.74193473e-10] [-4.14196286e-09 3.43303452e-10 3.74193473e-10] [ 9.28781572e-10 -1.02301962e-09 -2.31670564e-09] [-9.28781572e-10 -1.02301962e-09 2.31670564e-09] [ 9.28781572e-10 -1.02301962e-09 -2.31670564e-09] [-9.28781572e-10 -1.02301962e-09 2.31670564e-09] [-9.28781572e-10 1.02301962e-09 2.31670564e-09] [ 9.28781572e-10 1.02301962e-09 -2.31670564e-09] [-9.28781572e-10 1.02301962e-09 2.31670564e-09] [ 9.28781572e-10 1.02301962e-09 -2.31670564e-09] [-8.37038053e-10 1.90474618e-10 5.15191336e-10] [ 8.37038053e-10 1.90474618e-10 -5.15191336e-10] [-8.37038053e-10 1.90474618e-10 5.15191336e-10] [ 8.37038053e-10 1.90474618e-10 -5.15191336e-10] [ 8.37038053e-10 -1.90474618e-10 -5.15191336e-10] [-8.37038053e-10 -1.90474618e-10 5.15191336e-10] [ 8.37038053e-10 -1.90474618e-10 -5.15191336e-10] [-8.37038053e-10 -1.90474618e-10 5.15191336e-10] [ 1.31651965e-09 -4.30757878e-10 5.70023182e-10] [-1.31651965e-09 -4.30757878e-10 -5.70023182e-10] [ 1.31651965e-09 -4.30757878e-10 5.70023182e-10] [-1.31651965e-09 -4.30757878e-10 -5.70023182e-10] [-1.31651965e-09 4.30757878e-10 -5.70023182e-10] [ 1.31651965e-09 4.30757878e-10 5.70023182e-10] [-1.31651965e-09 4.30757878e-10 -5.70023182e-10] [ 1.31651965e-09 4.30757878e-10 5.70023182e-10] [-1.01118654e-09 -4.17160472e-09 1.41473554e-09] [ 1.01118654e-09 -4.17160472e-09 -1.41473554e-09] [-1.01118654e-09 -4.17160472e-09 1.41473554e-09] [ 1.01118654e-09 -4.17160472e-09 -1.41473554e-09] [ 1.01118654e-09 4.17160472e-09 -1.41473554e-09] [-1.01118654e-09 4.17160472e-09 1.41473554e-09] [ 1.01118654e-09 4.17160472e-09 -1.41473554e-09] [-1.01118654e-09 4.17160472e-09 1.41473554e-09] [ 1.27153482e-09 -8.52720221e-10 5.75498486e-10] [-1.27153482e-09 -8.52720221e-10 -5.75498486e-10] [ 1.27153482e-09 -8.52720221e-10 5.75498486e-10] [-1.27153482e-09 -8.52720221e-10 -5.75498486e-10] [-1.27153482e-09 8.52720221e-10 -5.75498486e-10] [ 1.27153482e-09 8.52720221e-10 5.75498486e-10] [-1.27153482e-09 8.52720221e-10 -5.75498486e-10] [ 1.27153482e-09 8.52720221e-10 5.75498486e-10] [-3.23393252e-09 1.39340671e-09 2.49577009e-09] [ 3.23393252e-09 1.39340671e-09 -2.49577009e-09] [-3.23393252e-09 1.39340671e-09 2.49577009e-09] [ 3.23393252e-09 1.39340671e-09 -2.49577009e-09] [ 3.23393252e-09 -1.39340671e-09 -2.49577009e-09] [-3.23393252e-09 -1.39340671e-09 2.49577009e-09] [ 3.23393252e-09 -1.39340671e-09 -2.49577009e-09] [-3.23393252e-09 -1.39340671e-09 2.49577009e-09] [ 1.86218570e-09 2.31581429e-09 -1.01829544e-09] [-1.86218570e-09 2.31581429e-09 1.01829544e-09] [ 1.86218570e-09 2.31581429e-09 -1.01829544e-09] [-1.86218570e-09 2.31581429e-09 1.01829544e-09] [-1.86218570e-09 -2.31581429e-09 1.01829544e-09] [ 1.86218570e-09 -2.31581429e-09 -1.01829544e-09] [-1.86218570e-09 -2.31581429e-09 1.01829544e-09] [ 1.86218570e-09 -2.31581429e-09 -1.01829544e-09] [ 3.06818042e-09 -2.93406183e-09 -8.14140724e-10] [-3.06818042e-09 -2.93406183e-09 8.14140724e-10] [ 3.06818042e-09 -2.93406183e-09 -8.14140724e-10] [-3.06818042e-09 -2.93406183e-09 8.14140724e-10] [-3.06818042e-09 2.93406183e-09 8.14140724e-10] [ 3.06818042e-09 2.93406183e-09 -8.14140724e-10] [-3.06818042e-09 2.93406183e-09 8.14140724e-10] [ 3.06818042e-09 2.93406183e-09 -8.14140724e-10]] stress = [-6.47472636e-11 1.30223178e-11 7.74777474e-11 -1.69044622e-29 2.03931863e-10 5.54769940e-30] energy per atom = -1.559735779735785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0