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 15:52:05 -148.581487 0.628257 BFGS: 1 15:52:05 -148.697083 0.537091 BFGS: 2 15:52:05 -148.986274 0.279089 BFGS: 3 15:52:05 -149.010249 0.263269 BFGS: 4 15:52:05 -149.131420 0.136886 BFGS: 5 15:52:05 -149.144940 0.138034 BFGS: 6 15:52:06 -149.191960 0.138170 BFGS: 7 15:52:06 -149.215080 0.142666 BFGS: 8 15:52:06 -149.235736 0.137617 BFGS: 9 15:52:06 -149.249992 0.128633 BFGS: 10 15:52:07 -149.272732 0.140682 BFGS: 11 15:52:08 -149.298852 0.157368 BFGS: 12 15:52:09 -149.322799 0.139515 BFGS: 13 15:52:10 -149.341696 0.135718 BFGS: 14 15:52:12 -149.361941 0.146242 BFGS: 15 15:52:13 -149.386249 0.126848 BFGS: 16 15:52:14 -149.410011 0.123551 BFGS: 17 15:52:15 -149.427309 0.126528 BFGS: 18 15:52:16 -149.440077 0.114579 BFGS: 19 15:52:17 -149.453684 0.107789 BFGS: 20 15:52:18 -149.467455 0.111385 BFGS: 21 15:52:18 -149.476870 0.110385 BFGS: 22 15:52:18 -149.482611 0.112238 BFGS: 23 15:52:19 -149.488051 0.113138 BFGS: 24 15:52:20 -149.496435 0.112623 BFGS: 25 15:52:21 -149.508718 0.126077 BFGS: 26 15:52:22 -149.521801 0.117671 BFGS: 27 15:52:23 -149.534628 0.121828 BFGS: 28 15:52:24 -149.547126 0.111854 BFGS: 29 15:52:24 -149.558873 0.087543 BFGS: 30 15:52:25 -149.569013 0.099546 BFGS: 31 15:52:26 -149.576669 0.087016 BFGS: 32 15:52:27 -149.584354 0.075165 BFGS: 33 15:52:29 -149.591385 0.075184 BFGS: 34 15:52:30 -149.600110 0.076581 BFGS: 35 15:52:32 -149.608704 0.093240 BFGS: 36 15:52:33 -149.616154 0.092179 BFGS: 37 15:52:34 -149.623568 0.103927 BFGS: 38 15:52:35 -149.631668 0.107616 BFGS: 39 15:52:36 -149.640358 0.094443 BFGS: 40 15:52:37 -149.649120 0.078045 BFGS: 41 15:52:38 -149.657314 0.087998 BFGS: 42 15:52:39 -149.664524 0.097460 BFGS: 43 15:52:40 -149.670707 0.095803 BFGS: 44 15:52:42 -149.677854 0.079487 BFGS: 45 15:52:43 -149.687772 0.092236 BFGS: 46 15:52:44 -149.696005 0.077660 BFGS: 47 15:52:45 -149.701537 0.078834 BFGS: 48 15:52:47 -149.705162 0.068869 BFGS: 49 15:52:48 -149.708497 0.052386 BFGS: 50 15:52:50 -149.711206 0.037594 BFGS: 51 15:52:51 -149.712995 0.034978 BFGS: 52 15:52:52 -149.714157 0.034594 BFGS: 53 15:52:53 -149.715265 0.034617 BFGS: 54 15:52:54 -149.716541 0.034347 BFGS: 55 15:52:55 -149.717750 0.034401 BFGS: 56 15:52:55 -149.718744 0.034020 BFGS: 57 15:52:56 -149.719754 0.032965 BFGS: 58 15:52:56 -149.721113 0.030492 BFGS: 59 15:52:56 -149.722760 0.035795 BFGS: 60 15:52:57 -149.724174 0.035206 BFGS: 61 15:52:58 -149.725078 0.027906 BFGS: 62 15:52:59 -149.725738 0.025791 BFGS: 63 15:53:00 -149.726391 0.025303 BFGS: 64 15:53:01 -149.726968 0.024128 BFGS: 65 15:53:02 -149.727387 0.022632 BFGS: 66 15:53:03 -149.727726 0.023211 BFGS: 67 15:53:03 -149.728096 0.025236 BFGS: 68 15:53:04 -149.728523 0.022475 BFGS: 69 15:53:05 -149.728975 0.023554 BFGS: 70 15:53:06 -149.729444 0.023131 BFGS: 71 15:53:07 -149.729956 0.018696 BFGS: 72 15:53:07 -149.730471 0.020355 BFGS: 73 15:53:07 -149.730906 0.022756 BFGS: 74 15:53:08 -149.731285 0.020286 BFGS: 75 15:53:08 -149.731717 0.019931 BFGS: 76 15:53:10 -149.732238 0.018717 BFGS: 77 15:53:11 -149.732688 0.012673 BFGS: 78 15:53:13 -149.732934 0.015457 BFGS: 79 15:53:14 -149.733070 0.015796 BFGS: 80 15:53:15 -149.733222 0.014874 BFGS: 81 15:53:17 -149.733433 0.012392 BFGS: 82 15:53:18 -149.733638 0.011909 BFGS: 83 15:53:19 -149.733774 0.012056 BFGS: 84 15:53:20 -149.733866 0.010006 BFGS: 85 15:53:21 -149.733969 0.010700 BFGS: 86 15:53:23 -149.734093 0.009530 BFGS: 87 15:53:23 -149.734194 0.007987 BFGS: 88 15:53:24 -149.734251 0.008072 BFGS: 89 15:53:26 -149.734288 0.006670 BFGS: 90 15:53:26 -149.734327 0.006094 BFGS: 91 15:53:27 -149.734370 0.005009 BFGS: 92 15:53:27 -149.734406 0.005721 BFGS: 93 15:53:27 -149.734436 0.005260 BFGS: 94 15:53:27 -149.734466 0.004090 BFGS: 95 15:53:27 -149.734494 0.003750 BFGS: 96 15:53:28 -149.734513 0.003074 BFGS: 97 15:53:28 -149.734522 0.002618 BFGS: 98 15:53:29 -149.734529 0.002198 BFGS: 99 15:53:30 -149.734535 0.001851 BFGS: 100 15:53:31 -149.734540 0.001883 BFGS: 101 15:53:32 -149.734543 0.001972 BFGS: 102 15:53:33 -149.734544 0.002036 BFGS: 103 15:53:33 -149.734547 0.002062 BFGS: 104 15:53:34 -149.734550 0.002009 BFGS: 105 15:53:36 -149.734553 0.002153 BFGS: 106 15:53:36 -149.734557 0.001955 BFGS: 107 15:53:37 -149.734560 0.001438 BFGS: 108 15:53:37 -149.734562 0.001316 BFGS: 109 15:53:38 -149.734563 0.001304 BFGS: 110 15:53:39 -149.734564 0.001338 BFGS: 111 15:53:40 -149.734565 0.001372 BFGS: 112 15:53:41 -149.734566 0.001382 BFGS: 113 15:53:42 -149.734567 0.001340 BFGS: 114 15:53:43 -149.734568 0.001254 BFGS: 115 15:53:44 -149.734569 0.001171 BFGS: 116 15:53:45 -149.734570 0.001108 BFGS: 117 15:53:46 -149.734571 0.001070 BFGS: 118 15:53:47 -149.734572 0.001073 BFGS: 119 15:53:49 -149.734573 0.001137 BFGS: 120 15:53:50 -149.734574 0.001360 BFGS: 121 15:53:51 -149.734576 0.001431 BFGS: 122 15:53:52 -149.734578 0.001253 BFGS: 123 15:53:53 -149.734579 0.001225 BFGS: 124 15:53:53 -149.734580 0.001178 BFGS: 125 15:53:54 -149.734581 0.001145 BFGS: 126 15:53:56 -149.734582 0.001130 BFGS: 127 15:53:56 -149.734583 0.001153 BFGS: 128 15:53:57 -149.734584 0.001211 BFGS: 129 15:53:57 -149.734584 0.001273 BFGS: 130 15:53:58 -149.734585 0.001315 BFGS: 131 15:53:58 -149.734586 0.001326 BFGS: 132 15:53:59 -149.734587 0.001298 BFGS: 133 15:53:59 -149.734588 0.001281 BFGS: 134 15:53:59 -149.734590 0.001355 BFGS: 135 15:53:59 -149.734593 0.001865 BFGS: 136 15:54:00 -149.734599 0.002154 BFGS: 137 15:54:01 -149.734606 0.002184 BFGS: 138 15:54:02 -149.734611 0.001744 BFGS: 139 15:54:03 -149.734614 0.001430 BFGS: 140 15:54:04 -149.734616 0.001251 BFGS: 141 15:54:05 -149.734618 0.001095 BFGS: 142 15:54:06 -149.734620 0.000991 BFGS: 143 15:54:07 -149.734621 0.000947 BFGS: 144 15:54:08 -149.734622 0.000852 BFGS: 145 15:54:09 -149.734622 0.000657 BFGS: 146 15:54:09 -149.734623 0.000631 BFGS: 147 15:54:09 -149.734623 0.000614 BFGS: 148 15:54:09 -149.734623 0.000598 BFGS: 149 15:54:09 -149.734624 0.000585 BFGS: 150 15:54:10 -149.734624 0.000582 BFGS: 151 15:54:11 -149.734624 0.000591 BFGS: 152 15:54:11 -149.734624 0.000601 BFGS: 153 15:54:13 -149.734624 0.000611 BFGS: 154 15:54:14 -149.734624 0.000621 BFGS: 155 15:54:15 -149.734625 0.000628 BFGS: 156 15:54:16 -149.734625 0.000630 BFGS: 157 15:54:17 -149.734625 0.000630 BFGS: 158 15:54:18 -149.734625 0.000629 BFGS: 159 15:54:18 -149.734625 0.000632 BFGS: 160 15:54:19 -149.734625 0.000638 BFGS: 161 15:54:20 -149.734625 0.000646 BFGS: 162 15:54:20 -149.734625 0.000656 BFGS: 163 15:54:21 -149.734625 0.000663 BFGS: 164 15:54:22 -149.734626 0.000664 BFGS: 165 15:54:23 -149.734626 0.000661 BFGS: 166 15:54:25 -149.734626 0.000655 BFGS: 167 15:54:26 -149.734626 0.000643 BFGS: 168 15:54:27 -149.734626 0.000616 BFGS: 169 15:54:29 -149.734627 0.000907 BFGS: 170 15:54:30 -149.734629 0.001257 BFGS: 171 15:54:31 -149.734631 0.001440 BFGS: 172 15:54:32 -149.734634 0.001210 BFGS: 173 15:54:33 -149.734635 0.000610 BFGS: 174 15:54:33 -149.734635 0.000203 BFGS: 175 15:54:34 -149.734635 0.000083 BFGS: 176 15:54:36 -149.734635 0.000026 BFGS: 177 15:54:37 -149.734635 0.000026 BFGS: 178 15:54:38 -149.734635 0.000026 BFGS: 179 15:54:39 -149.734635 0.000026 BFGS: 180 15:54:40 -149.734635 0.000026 BFGS: 181 15:54:41 -149.734635 0.000026 BFGS: 182 15:54:42 -149.734635 0.000026 BFGS: 183 15:54:42 -149.734635 0.000039 BFGS: 184 15:54:42 -149.734635 0.000061 BFGS: 185 15:54:43 -149.734635 0.000083 BFGS: 186 15:54:44 -149.734635 0.000096 BFGS: 187 15:54:45 -149.734635 0.000077 BFGS: 188 15:54:46 -149.734635 0.000033 BFGS: 189 15:54:47 -149.734635 0.000007 BFGS: 190 15:54:48 -149.734635 0.000002 BFGS: 191 15:54:49 -149.734635 0.000001 BFGS: 192 15:54:50 -149.734635 0.000000 BFGS: 193 15:54:51 -149.734635 0.000000 Minimization converged after 193 steps. Maximum force component: 4.171556264916802e-09 eV/Angstrom Maximum stress component: 2.0393183784928214e-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 1.03645432e-34] [5.00000000e-01 8.54901713e-01 0.00000000e+00] [0.00000000e+00 6.45098287e-01 6.21872594e-34] [5.00000000e-01 1.45098287e-01 0.00000000e+00] [4.56730940e-01 0.00000000e+00 8.18840493e-01] [5.43269060e-01 0.00000000e+00 1.81159507e-01] [9.56730940e-01 5.00000000e-01 8.18840493e-01] [4.32690595e-02 5.00000000e-01 1.81159507e-01] [6.62774837e-01 0.00000000e+00 5.54471054e-01] [3.37225163e-01 0.00000000e+00 4.45528946e-01] [1.62774837e-01 5.00000000e-01 5.54471054e-01] [8.37225163e-01 5.00000000e-01 4.45528946e-01] [2.32634352e-01 0.00000000e+00 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([[18.56476047153416, 1.3925766437341492e-18, 0.047712604032577356], [1.004244001993023e-18, 13.444200438107929, -3.9969161754291705e-18], [1.547027368829128, -2.101702592185551e-18, 7.436739374981944]]) forces = [[ 8.59418929e-29 1.15053715e-09 -3.42050877e-28] [ 8.59418929e-29 1.15053715e-09 -3.42050877e-28] [-8.59418929e-29 -1.15053715e-09 3.42050877e-28] [-8.59418929e-29 -1.15053715e-09 3.42050877e-28] [-1.09628949e-09 -1.09600600e-29 -2.41693818e-10] [ 1.09628949e-09 1.09600600e-29 2.41693818e-10] [-1.09628949e-09 -1.09600600e-29 -2.41693818e-10] [ 1.09628949e-09 1.09600600e-29 2.41693818e-10] [ 9.42479674e-10 3.67516942e-28 -9.92366868e-10] [-9.42479674e-10 -3.67516942e-28 9.92366868e-10] [ 9.42479674e-10 3.67516942e-28 -9.92366868e-10] [-9.42479674e-10 -3.67516942e-28 9.92366868e-10] [-2.26389353e-10 -3.98351147e-29 7.60105888e-11] [ 2.26389353e-10 3.98351147e-29 -7.60105888e-11] [-2.26389353e-10 -3.98351147e-29 7.60105888e-11] [ 2.26389353e-10 3.98351147e-29 -7.60105888e-11] [ 1.72361612e-09 2.63699503e-10 -1.35222160e-09] [-1.72361612e-09 2.63699503e-10 1.35222160e-09] [ 1.72361612e-09 2.63699503e-10 -1.35222160e-09] [-1.72361612e-09 2.63699503e-10 1.35222160e-09] [-1.72361612e-09 -2.63699503e-10 1.35222160e-09] [ 1.72361612e-09 -2.63699503e-10 -1.35222160e-09] [-1.72361612e-09 -2.63699503e-10 1.35222160e-09] [ 1.72361612e-09 -2.63699503e-10 -1.35222160e-09] [-4.14186972e-09 -3.43301566e-10 3.74196383e-10] [ 4.14186972e-09 -3.43301566e-10 -3.74196383e-10] [-4.14186972e-09 -3.43301566e-10 3.74196383e-10] [ 4.14186972e-09 -3.43301566e-10 -3.74196383e-10] [ 4.14186972e-09 3.43301566e-10 -3.74196383e-10] [-4.14186972e-09 3.43301566e-10 3.74196383e-10] [ 4.14186972e-09 3.43301566e-10 -3.74196383e-10] [-4.14186972e-09 3.43301566e-10 3.74196383e-10] [ 9.28830579e-10 -1.02303500e-09 -2.31669812e-09] [-9.28830579e-10 -1.02303500e-09 2.31669812e-09] [ 9.28830579e-10 -1.02303500e-09 -2.31669812e-09] [-9.28830579e-10 -1.02303500e-09 2.31669812e-09] [-9.28830579e-10 1.02303500e-09 2.31669812e-09] [ 9.28830579e-10 1.02303500e-09 -2.31669812e-09] [-9.28830579e-10 1.02303500e-09 2.31669812e-09] [ 9.28830579e-10 1.02303500e-09 -2.31669812e-09] [-8.37077088e-10 1.90509767e-10 5.15296119e-10] [ 8.37077088e-10 1.90509767e-10 -5.15296119e-10] [-8.37077088e-10 1.90509767e-10 5.15296119e-10] [ 8.37077088e-10 1.90509767e-10 -5.15296119e-10] [ 8.37077088e-10 -1.90509767e-10 -5.15296119e-10] [-8.37077088e-10 -1.90509767e-10 5.15296119e-10] [ 8.37077088e-10 -1.90509767e-10 -5.15296119e-10] [-8.37077088e-10 -1.90509767e-10 5.15296119e-10] [ 1.31651937e-09 -4.30761712e-10 5.70045103e-10] [-1.31651937e-09 -4.30761712e-10 -5.70045103e-10] [ 1.31651937e-09 -4.30761712e-10 5.70045103e-10] [-1.31651937e-09 -4.30761712e-10 -5.70045103e-10] [-1.31651937e-09 4.30761712e-10 -5.70045103e-10] [ 1.31651937e-09 4.30761712e-10 5.70045103e-10] [-1.31651937e-09 4.30761712e-10 -5.70045103e-10] [ 1.31651937e-09 4.30761712e-10 5.70045103e-10] [-1.01117242e-09 -4.17155626e-09 1.41471654e-09] [ 1.01117242e-09 -4.17155626e-09 -1.41471654e-09] [-1.01117242e-09 -4.17155626e-09 1.41471654e-09] [ 1.01117242e-09 -4.17155626e-09 -1.41471654e-09] [ 1.01117242e-09 4.17155626e-09 -1.41471654e-09] [-1.01117242e-09 4.17155626e-09 1.41471654e-09] [ 1.01117242e-09 4.17155626e-09 -1.41471654e-09] [-1.01117242e-09 4.17155626e-09 1.41471654e-09] [ 1.27154659e-09 -8.52685051e-10 5.75538425e-10] [-1.27154659e-09 -8.52685051e-10 -5.75538425e-10] [ 1.27154659e-09 -8.52685051e-10 5.75538425e-10] [-1.27154659e-09 -8.52685051e-10 -5.75538425e-10] [-1.27154659e-09 8.52685051e-10 -5.75538425e-10] [ 1.27154659e-09 8.52685051e-10 5.75538425e-10] [-1.27154659e-09 8.52685051e-10 -5.75538425e-10] [ 1.27154659e-09 8.52685051e-10 5.75538425e-10] [-3.23396807e-09 1.39345323e-09 2.49577700e-09] [ 3.23396807e-09 1.39345323e-09 -2.49577700e-09] [-3.23396807e-09 1.39345323e-09 2.49577700e-09] [ 3.23396807e-09 1.39345323e-09 -2.49577700e-09] [ 3.23396807e-09 -1.39345323e-09 -2.49577700e-09] [-3.23396807e-09 -1.39345323e-09 2.49577700e-09] [ 3.23396807e-09 -1.39345323e-09 -2.49577700e-09] [-3.23396807e-09 -1.39345323e-09 2.49577700e-09] [ 1.86217128e-09 2.31585483e-09 -1.01834739e-09] [-1.86217128e-09 2.31585483e-09 1.01834739e-09] [ 1.86217128e-09 2.31585483e-09 -1.01834739e-09] [-1.86217128e-09 2.31585483e-09 1.01834739e-09] [-1.86217128e-09 -2.31585483e-09 1.01834739e-09] [ 1.86217128e-09 -2.31585483e-09 -1.01834739e-09] [-1.86217128e-09 -2.31585483e-09 1.01834739e-09] [ 1.86217128e-09 -2.31585483e-09 -1.01834739e-09] [ 3.06819810e-09 -2.93403977e-09 -8.14147982e-10] [-3.06819810e-09 -2.93403977e-09 8.14147982e-10] [ 3.06819810e-09 -2.93403977e-09 -8.14147982e-10] [-3.06819810e-09 -2.93403977e-09 8.14147982e-10] [-3.06819810e-09 2.93403977e-09 8.14147982e-10] [ 3.06819810e-09 2.93403977e-09 -8.14147982e-10] [-3.06819810e-09 2.93403977e-09 8.14147982e-10] [ 3.06819810e-09 2.93403977e-09 -8.14147982e-10]] stress = [-6.47479075e-11 1.30223632e-11 7.74779569e-11 9.46291562e-27 2.03931838e-10 2.49531776e-26] energy per atom = -1.5597357797357827 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0