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 15:02:31 -702.890786 1.004893 BFGS: 1 15:02:31 -703.020167 0.606580 BFGS: 2 15:02:31 -703.127611 0.358434 BFGS: 3 15:02:31 -703.279685 0.226925 BFGS: 4 15:02:31 -703.292748 0.143914 BFGS: 5 15:02:31 -703.312819 0.117277 BFGS: 6 15:02:31 -703.324163 0.122044 BFGS: 7 15:02:31 -703.336110 0.140946 BFGS: 8 15:02:31 -703.343752 0.101928 BFGS: 9 15:02:31 -703.351859 0.107624 BFGS: 10 15:02:32 -703.360906 0.127016 BFGS: 11 15:02:32 -703.372551 0.165596 BFGS: 12 15:02:32 -703.385521 0.160019 BFGS: 13 15:02:32 -703.416624 0.159308 BFGS: 14 15:02:32 -703.430952 0.242872 BFGS: 15 15:02:32 -703.449473 0.187950 BFGS: 16 15:02:32 -703.472379 0.191645 BFGS: 17 15:02:32 -703.480434 0.181050 BFGS: 18 15:02:33 -703.494553 0.198412 BFGS: 19 15:02:33 -703.521295 0.234974 BFGS: 20 15:02:33 -703.543509 0.254330 BFGS: 21 15:02:33 -703.566493 0.254623 BFGS: 22 15:02:33 -703.583684 0.268451 BFGS: 23 15:02:33 -703.602543 0.256028 BFGS: 24 15:02:33 -703.618301 0.260916 BFGS: 25 15:02:33 -703.635292 0.256735 BFGS: 26 15:02:33 -703.652031 0.258479 BFGS: 27 15:02:34 -703.669333 0.256571 BFGS: 28 15:02:34 -703.685852 0.258792 BFGS: 29 15:02:34 -703.703448 0.264559 BFGS: 30 15:02:34 -703.719499 0.261010 BFGS: 31 15:02:34 -703.734654 0.263886 BFGS: 32 15:02:34 -703.748806 0.264825 BFGS: 33 15:02:35 -703.762773 0.261306 BFGS: 34 15:02:35 -703.775743 0.261906 BFGS: 35 15:02:35 -703.788848 0.256720 BFGS: 36 15:02:35 -703.801108 0.256242 BFGS: 37 15:02:35 -703.813785 0.249194 BFGS: 38 15:02:35 -703.825803 0.247644 BFGS: 39 15:02:35 -703.838469 0.238757 BFGS: 40 15:02:35 -703.850559 0.236059 BFGS: 41 15:02:36 -703.863397 0.225672 BFGS: 42 15:02:36 -703.875703 0.221552 BFGS: 43 15:02:37 -703.888720 0.210109 BFGS: 44 15:02:37 -703.902237 0.204330 BFGS: 45 15:02:37 -703.915343 0.192017 BFGS: 46 15:02:38 -703.927960 0.184592 BFGS: 47 15:02:38 -703.940994 0.171305 BFGS: 48 15:02:38 -703.953483 0.162370 BFGS: 49 15:02:38 -703.966223 0.147847 BFGS: 50 15:02:38 -703.978291 0.137631 BFGS: 51 15:02:39 -703.990466 0.123396 BFGS: 52 15:02:39 -704.001749 0.115201 BFGS: 53 15:02:39 -704.013053 0.104908 BFGS: 54 15:02:39 -704.023099 0.092482 BFGS: 55 15:02:39 -704.033143 0.078716 BFGS: 56 15:02:39 -704.041996 0.084360 BFGS: 57 15:02:39 -704.050674 0.091803 BFGS: 58 15:02:40 -704.060419 0.097684 BFGS: 59 15:02:40 -704.066074 0.088616 BFGS: 60 15:02:40 -704.071755 0.069523 BFGS: 61 15:02:40 -704.076512 0.046337 BFGS: 62 15:02:40 -704.078584 0.035683 BFGS: 63 15:02:40 -704.078991 0.026592 BFGS: 64 15:02:40 -704.079405 0.022589 BFGS: 65 15:02:40 -704.080274 0.026303 BFGS: 66 15:02:41 -704.080922 0.026207 BFGS: 67 15:02:41 -704.081340 0.029779 BFGS: 68 15:02:41 -704.081600 0.030246 BFGS: 69 15:02:41 -704.081877 0.030667 BFGS: 70 15:02:41 -704.082001 0.029079 BFGS: 71 15:02:41 -704.081946 0.026783 BFGS: 72 15:02:42 -704.081844 0.024834 BFGS: 73 15:02:42 -704.081751 0.023188 BFGS: 74 15:02:42 -704.081662 0.021428 BFGS: 75 15:02:43 -704.081613 0.019938 BFGS: 76 15:02:43 -704.081642 0.020325 BFGS: 77 15:02:43 -704.081786 0.024140 BFGS: 78 15:02:44 -704.082113 0.024503 BFGS: 79 15:02:44 -704.082727 0.023079 BFGS: 80 15:02:44 -704.083617 0.027802 BFGS: 81 15:02:44 -704.084493 0.031228 BFGS: 82 15:02:44 -704.085066 0.027709 BFGS: 83 15:02:44 -704.085376 0.019929 BFGS: 84 15:02:45 -704.085537 0.013807 BFGS: 85 15:02:45 -704.085595 0.015011 BFGS: 86 15:02:46 -704.085620 0.015533 BFGS: 87 15:02:46 -704.085657 0.015566 BFGS: 88 15:02:46 -704.085741 0.015301 BFGS: 89 15:02:47 -704.085925 0.015316 BFGS: 90 15:02:47 -704.086295 0.023825 BFGS: 91 15:02:48 -704.086923 0.029713 BFGS: 92 15:02:48 -704.087768 0.029888 BFGS: 93 15:02:48 -704.088665 0.026241 BFGS: 94 15:02:49 -704.089390 0.021360 BFGS: 95 15:02:49 -704.089880 0.016081 BFGS: 96 15:02:50 -704.090140 0.014561 BFGS: 97 15:02:50 -704.090341 0.014088 BFGS: 98 15:02:51 -704.090572 0.015137 BFGS: 99 15:02:51 -704.090871 0.016711 BFGS: 100 15:02:52 -704.091218 0.017258 BFGS: 101 15:02:52 -704.091563 0.016729 BFGS: 102 15:02:53 -704.091921 0.018653 BFGS: 103 15:02:53 -704.092326 0.019550 BFGS: 104 15:02:54 -704.092675 0.018549 BFGS: 105 15:02:54 -704.092778 0.012372 BFGS: 106 15:02:55 -704.092726 0.003684 BFGS: 107 15:02:56 -704.092697 0.001277 BFGS: 108 15:02:56 -704.092689 0.000979 BFGS: 109 15:02:57 -704.092680 0.000620 BFGS: 110 15:02:57 -704.092670 0.000420 BFGS: 111 15:02:58 -704.092664 0.000270 BFGS: 112 15:02:58 -704.092660 0.000198 BFGS: 113 15:02:59 -704.092659 0.000186 BFGS: 114 15:03:00 -704.092658 0.000181 BFGS: 115 15:03:00 -704.092659 0.000181 BFGS: 116 15:03:01 -704.092659 0.000181 BFGS: 117 15:03:01 -704.092659 0.000181 BFGS: 118 15:03:02 -704.092659 0.000180 BFGS: 119 15:03:02 -704.092659 0.000235 BFGS: 120 15:03:02 -704.092659 0.000381 BFGS: 121 15:03:03 -704.092658 0.000557 BFGS: 122 15:03:04 -704.092657 0.000653 BFGS: 123 15:03:04 -704.092654 0.000502 BFGS: 124 15:03:05 -704.092652 0.000189 BFGS: 125 15:03:05 -704.092652 0.000024 BFGS: 126 15:03:06 -704.092652 0.000001 BFGS: 127 15:03:07 -704.092652 0.000001 BFGS: 128 15:03:07 -704.092652 0.000000 BFGS: 129 15:03:08 -704.092652 0.000000 BFGS: 130 15:03:08 -704.092652 0.000000 BFGS: 131 15:03:09 -704.092652 0.000000 BFGS: 132 15:03:09 -704.092652 0.000000 BFGS: 133 15:03:09 -704.092652 0.000000 BFGS: 134 15:03:10 -704.092652 0.000000 BFGS: 135 15:03:11 -704.092652 0.000000 BFGS: 136 15:03:11 -704.092652 0.000000 BFGS: 137 15:03:12 -704.092652 0.000000 BFGS: 138 15:03:12 -704.092652 0.000000 BFGS: 139 15:03:13 -704.092652 0.000000 BFGS: 140 15:03:13 -704.092652 0.000000 BFGS: 141 15:03:14 -704.092652 0.000000 BFGS: 142 15:03:14 -704.092652 0.000000 Minimization converged after 142 steps. Maximum force component: 7.567249252373689e-09 eV/Angstrom Maximum stress component: 7.174394730304877e-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 2.10412341e-36] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 1.38179289e-35] [8.44425701e-01 0.00000000e+00 5.00000000e-01] [1.55574299e-01 0.00000000e+00 5.00000000e-01] [3.44425701e-01 5.00000000e-01 5.00000000e-01] [6.55574299e-01 5.00000000e-01 5.00000000e-01] [5.63499241e-37 7.71070860e-01 2.40160769e-01] [6.40158698e-37 2.28929140e-01 2.40160769e-01] [0.00000000e+00 7.71070860e-01 7.59839231e-01] [3.53149415e-36 2.28929140e-01 7.59839231e-01] [5.00000000e-01 2.71070860e-01 2.40160769e-01] [5.00000000e-01 7.28929140e-01 2.40160769e-01] [5.00000000e-01 2.71070860e-01 7.59839231e-01] [5.00000000e-01 7.28929140e-01 7.59839231e-01] [7.85763076e-01 1.72190793e-37 1.78755475e-01] [2.14236924e-01 3.84975566e-37 1.78755475e-01] [2.14236924e-01 1.33804318e-36 8.21244525e-01] [7.85763076e-01 0.00000000e+00 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 5.54029934e-36] [3.16765845e-01 8.81101830e-02 0.00000000e+00] [3.16765845e-01 9.11889817e-01 0.00000000e+00] [6.83234155e-01 8.81101830e-02 0.00000000e+00] [1.83234155e-01 4.11889817e-01 5.89935960e-36] [8.16765845e-01 5.88110183e-01 0.00000000e+00] [8.16765845e-01 4.11889817e-01 0.00000000e+00] [1.83234155e-01 5.88110183e-01 1.92801745e-36] [4.04582355e-01 2.89673521e-01 5.00000000e-01] [5.95417645e-01 7.10326479e-01 5.00000000e-01] [5.95417645e-01 2.89673521e-01 5.00000000e-01] [4.04582355e-01 7.10326479e-01 5.00000000e-01] [9.04582355e-01 7.89673521e-01 5.00000000e-01] [9.54176448e-02 2.10326479e-01 5.00000000e-01] [9.54176448e-02 7.89673521e-01 5.00000000e-01] [9.04582355e-01 2.10326479e-01 5.00000000e-01] [9.06754797e-01 9.09127537e-01 2.31321820e-01] [9.32452034e-02 9.08724626e-02 2.31321820e-01] [9.32452034e-02 9.09127537e-01 7.68678180e-01] [9.06754797e-01 9.08724626e-02 7.68678180e-01] [4.06754797e-01 4.09127537e-01 2.31321820e-01] [5.93245203e-01 5.90872463e-01 2.31321820e-01] [5.93245203e-01 4.09127537e-01 7.68678180e-01] [4.06754797e-01 5.90872463e-01 7.68678180e-01] [9.32452034e-02 9.08724626e-02 7.68678180e-01] [9.06754797e-01 9.09127537e-01 7.68678180e-01] [9.06754797e-01 9.08724626e-02 2.31321820e-01] [9.32452034e-02 9.09127537e-01 2.31321820e-01] [5.93245203e-01 5.90872463e-01 7.68678180e-01] [4.06754797e-01 4.09127537e-01 7.68678180e-01] [4.06754797e-01 5.90872463e-01 2.31321820e-01] [5.93245203e-01 4.09127537e-01 2.31321820e-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 1.85876120e-37 9.97436265e-37] [2.63204958e-01 4.52049468e-38 0.00000000e+00] [2.36795042e-01 5.00000000e-01 5.59965436e-37] [7.63204958e-01 5.00000000e-01 5.69404128e-37] [8.60289047e-01 0.00000000e+00 2.86893481e-01] [1.39710953e-01 0.00000000e+00 2.86893481e-01] [1.39710953e-01 3.82035664e-37 7.13106519e-01] [8.60289047e-01 1.34725543e-37 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 1.16531332e-36] [6.73824529e-01 7.99550815e-01 0.00000000e+00] [6.73824529e-01 2.00449185e-01 3.91524463e-36] [3.26175471e-01 7.99550815e-01 0.00000000e+00] [8.26175471e-01 7.00449185e-01 1.38481023e-36] [1.73824529e-01 2.99550815e-01 0.00000000e+00] [1.73824529e-01 7.00449185e-01 1.43104119e-37] [8.26175471e-01 2.99550815e-01 7.89462184e-37] [4.19618271e-01 3.00956682e-01 2.88488635e-01] [5.80381729e-01 6.99043318e-01 2.88488635e-01] [5.80381729e-01 3.00956682e-01 7.11511365e-01] [4.19618271e-01 6.99043318e-01 7.11511365e-01] [9.19618271e-01 8.00956682e-01 2.88488635e-01] [8.03817293e-02 1.99043318e-01 2.88488635e-01] [8.03817293e-02 8.00956682e-01 7.11511365e-01] [9.19618271e-01 1.99043318e-01 7.11511365e-01] [5.80381729e-01 6.99043318e-01 7.11511365e-01] [4.19618271e-01 3.00956682e-01 7.11511365e-01] [4.19618271e-01 6.99043318e-01 2.88488635e-01] [5.80381729e-01 3.00956682e-01 2.88488635e-01] [8.03817293e-02 1.99043318e-01 7.11511365e-01] [9.19618271e-01 8.00956682e-01 7.11511365e-01] [9.19618271e-01 1.99043318e-01 2.88488635e-01] [8.03817293e-02 8.00956682e-01 2.88488635e-01]] cellpar = Cell([[18.79818335120653, -5.9362079482427765e-37, 0.0], [9.081783403334517e-38, 14.163592921120348, 0.0], [0.0, 0.0, 7.415531432387208]]) forces = [[ 1.55494928e-23 -1.46448118e-23 0.00000000e+00] [ 9.39034395e-62 1.46448118e-23 -3.42763057e-32] [-7.77474641e-24 2.05027366e-23 0.00000000e+00] [-7.77474641e-24 2.92896237e-24 0.00000000e+00] [ 2.10570095e-09 -6.64951419e-47 0.00000000e+00] [-2.10570095e-09 6.64951419e-47 0.00000000e+00] [ 2.10570095e-09 -6.64951419e-47 0.00000000e+00] [-2.10570095e-09 6.64951419e-47 0.00000000e+00] [ 1.80351754e-47 2.81269516e-09 2.02739465e-10] [-1.80351754e-47 -2.81269516e-09 2.02739465e-10] [ 1.80351754e-47 2.81269516e-09 -2.02739465e-10] [-1.80351754e-47 -2.81269516e-09 -2.02739465e-10] [ 1.80351754e-47 2.81269516e-09 2.02739465e-10] [-1.80351754e-47 -2.81269516e-09 2.02739465e-10] [ 1.80351754e-47 2.81269516e-09 -2.02739465e-10] [-1.80351754e-47 -2.81269516e-09 -2.02739465e-10] [ 3.15459419e-09 -9.96177491e-47 1.45902615e-09] [-3.15459419e-09 9.96177491e-47 1.45902615e-09] [-3.15459419e-09 9.96177491e-47 -1.45902615e-09] [ 3.15459419e-09 -9.96177491e-47 -1.45902615e-09] [ 3.15459419e-09 -9.96177491e-47 1.45902615e-09] [-3.15459419e-09 9.96177491e-47 1.45902615e-09] [-3.15459419e-09 9.96177491e-47 -1.45902615e-09] [ 3.15459419e-09 -9.96177491e-47 -1.45902615e-09] [-5.04764762e-10 -1.55407201e-09 0.00000000e+00] [ 5.04764762e-10 1.55407201e-09 0.00000000e+00] [ 5.04764762e-10 -1.55407201e-09 0.00000000e+00] [-5.04764762e-10 1.55407201e-09 0.00000000e+00] [-5.04764762e-10 -1.55407201e-09 0.00000000e+00] [ 5.04764762e-10 1.55407201e-09 0.00000000e+00] [ 5.04764762e-10 -1.55407201e-09 0.00000000e+00] [-5.04764762e-10 1.55407201e-09 0.00000000e+00] [ 3.94510025e-11 2.30036884e-09 0.00000000e+00] [-3.94510025e-11 -2.30036884e-09 0.00000000e+00] [-3.94510025e-11 2.30036884e-09 0.00000000e+00] [ 3.94510025e-11 -2.30036884e-09 0.00000000e+00] [ 3.94510025e-11 2.30036884e-09 0.00000000e+00] [-3.94510025e-11 -2.30036884e-09 0.00000000e+00] [-3.94510025e-11 2.30036884e-09 0.00000000e+00] [ 3.94510025e-11 -2.30036884e-09 0.00000000e+00] [ 2.47475874e-09 2.63140429e-09 -1.06257263e-09] [-2.47475874e-09 -2.63140429e-09 -1.06257263e-09] [-2.47475874e-09 2.63140429e-09 1.06257263e-09] [ 2.47475874e-09 -2.63140429e-09 1.06257263e-09] [ 2.47475874e-09 2.63140429e-09 -1.06257263e-09] [-2.47475874e-09 -2.63140429e-09 -1.06257263e-09] [-2.47475874e-09 2.63140429e-09 1.06257263e-09] [ 2.47475874e-09 -2.63140429e-09 1.06257263e-09] [-2.47475874e-09 -2.63140429e-09 1.06257263e-09] [ 2.47475874e-09 2.63140429e-09 1.06257263e-09] [ 2.47475874e-09 -2.63140429e-09 -1.06257263e-09] [-2.47475874e-09 2.63140429e-09 -1.06257263e-09] [-2.47475874e-09 -2.63140429e-09 1.06257263e-09] [ 2.47475874e-09 2.63140429e-09 1.06257263e-09] [ 2.47475874e-09 -2.63140429e-09 -1.06257263e-09] [-2.47475874e-09 2.63140429e-09 -1.06257263e-09] [-4.16354504e-11 1.78452412e-09 2.61214948e-10] [ 4.16354504e-11 -1.78452412e-09 2.61214948e-10] [ 4.16354504e-11 1.78452412e-09 -2.61214948e-10] [-4.16354504e-11 -1.78452412e-09 -2.61214948e-10] [-4.16354504e-11 1.78452412e-09 2.61214948e-10] [ 4.16354504e-11 -1.78452412e-09 2.61214948e-10] [ 4.16354504e-11 1.78452412e-09 -2.61214948e-10] [-4.16354504e-11 -1.78452412e-09 -2.61214948e-10] [ 4.16354504e-11 -1.78452412e-09 -2.61214948e-10] [-4.16354504e-11 1.78452412e-09 -2.61214948e-10] [-4.16354504e-11 -1.78452412e-09 2.61214948e-10] [ 4.16354504e-11 1.78452412e-09 2.61214948e-10] [ 4.16354504e-11 -1.78452412e-09 -2.61214948e-10] [-4.16354504e-11 1.78452412e-09 -2.61214948e-10] [-4.16354504e-11 -1.78452412e-09 2.61214948e-10] [ 4.16354504e-11 1.78452412e-09 2.61214948e-10] [-1.49847425e-09 4.73197575e-47 9.14034819e-31] [ 1.49847425e-09 -4.73197575e-47 0.00000000e+00] [-1.49847425e-09 4.73197575e-47 7.31227855e-31] [ 1.49847425e-09 -4.73197575e-47 0.00000000e+00] [-7.40589799e-09 2.33868080e-46 2.53343035e-10] [ 7.40589799e-09 -2.33868080e-46 2.53343035e-10] [ 7.40589799e-09 -2.33868080e-46 -2.53343035e-10] [-7.40589799e-09 2.33868080e-46 -2.53343035e-10] [-7.40589799e-09 2.33868080e-46 2.53343035e-10] [ 7.40589799e-09 -2.33868080e-46 2.53343035e-10] [ 7.40589799e-09 -2.33868080e-46 -2.53343035e-10] [-7.40589799e-09 2.33868080e-46 -2.53343035e-10] [ 1.57462889e-09 -2.38710302e-09 0.00000000e+00] [-1.57462889e-09 2.38710302e-09 3.77039363e-31] [-1.57462889e-09 -2.38710302e-09 0.00000000e+00] [ 1.57462889e-09 2.38710302e-09 0.00000000e+00] [ 1.57462889e-09 -2.38710302e-09 0.00000000e+00] [-1.57462889e-09 2.38710302e-09 0.00000000e+00] [-1.57462889e-09 -2.38710302e-09 0.00000000e+00] [ 1.57462889e-09 2.38710302e-09 0.00000000e+00] [ 5.96252544e-10 -7.56724925e-09 -1.03708202e-09] [-5.96252544e-10 7.56724925e-09 -1.03708202e-09] [-5.96252544e-10 -7.56724925e-09 1.03708202e-09] [ 5.96252544e-10 7.56724925e-09 1.03708202e-09] [ 5.96252544e-10 -7.56724925e-09 -1.03708202e-09] [-5.96252544e-10 7.56724925e-09 -1.03708202e-09] [-5.96252544e-10 -7.56724925e-09 1.03708202e-09] [ 5.96252544e-10 7.56724925e-09 1.03708202e-09] [-5.96252544e-10 7.56724925e-09 1.03708202e-09] [ 5.96252544e-10 -7.56724925e-09 1.03708202e-09] [ 5.96252544e-10 7.56724925e-09 -1.03708202e-09] [-5.96252544e-10 -7.56724925e-09 -1.03708202e-09] [-5.96252544e-10 7.56724925e-09 1.03708202e-09] [ 5.96252544e-10 -7.56724925e-09 1.03708202e-09] [ 5.96252544e-10 7.56724925e-09 -1.03708202e-09] [-5.96252544e-10 -7.56724925e-09 -1.03708202e-09]] stress = [-2.00149989e-11 -7.17439473e-11 -2.94981556e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.423369787622077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0