element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', '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', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 13:54:01 -669.094331 5.086677 BFGS: 1 13:54:02 -677.947809 2.485281 BFGS: 2 13:54:02 -680.869113 0.857258 BFGS: 3 13:54:02 -681.038700 0.756272 BFGS: 4 13:54:02 -681.169514 0.720009 BFGS: 5 13:54:03 -681.351073 0.801057 BFGS: 6 13:54:03 -681.567005 1.004065 BFGS: 7 13:54:03 -681.816774 2.178712 BFGS: 8 13:54:04 -682.206641 2.391108 BFGS: 9 13:54:04 -682.670100 2.095676 BFGS: 10 13:54:04 -683.054179 1.670366 BFGS: 11 13:54:05 -683.278676 0.864611 BFGS: 12 13:54:05 -683.335076 0.443060 BFGS: 13 13:54:05 -683.367691 0.367101 BFGS: 14 13:54:05 -683.419071 0.521437 BFGS: 15 13:54:06 -683.441379 0.329293 BFGS: 16 13:54:06 -683.449341 0.151768 BFGS: 17 13:54:06 -683.453596 0.138739 BFGS: 18 13:54:06 -683.458226 0.214556 BFGS: 19 13:54:06 -683.462795 0.189034 BFGS: 20 13:54:07 -683.466326 0.128988 BFGS: 21 13:54:07 -683.469087 0.104524 BFGS: 22 13:54:07 -683.472067 0.145053 BFGS: 23 13:54:08 -683.475740 0.173948 BFGS: 24 13:54:08 -683.480148 0.149074 BFGS: 25 13:54:09 -683.485674 0.133606 BFGS: 26 13:54:09 -683.492609 0.173322 BFGS: 27 13:54:09 -683.499359 0.198102 BFGS: 28 13:54:10 -683.503628 0.117133 BFGS: 29 13:54:10 -683.505859 0.064690 BFGS: 30 13:54:10 -683.507601 0.083180 BFGS: 31 13:54:10 -683.510024 0.153772 BFGS: 32 13:54:11 -683.512799 0.157454 BFGS: 33 13:54:11 -683.515147 0.083377 BFGS: 34 13:54:11 -683.516838 0.052947 BFGS: 35 13:54:12 -683.518476 0.094170 BFGS: 36 13:54:12 -683.520593 0.130760 BFGS: 37 13:54:12 -683.522927 0.113733 BFGS: 38 13:54:13 -683.524895 0.077141 BFGS: 39 13:54:13 -683.526444 0.065396 BFGS: 40 13:54:13 -683.527981 0.117140 BFGS: 41 13:54:13 -683.529748 0.116091 BFGS: 42 13:54:14 -683.531467 0.060409 BFGS: 43 13:54:14 -683.532886 0.033375 BFGS: 44 13:54:14 -683.534264 0.086288 BFGS: 45 13:54:15 -683.535491 0.101515 BFGS: 46 13:54:15 -683.536857 0.067311 BFGS: 47 13:54:15 -683.538154 0.038664 BFGS: 48 13:54:15 -683.539375 0.057965 BFGS: 49 13:54:16 -683.540392 0.078985 BFGS: 50 13:54:16 -683.541176 0.057558 BFGS: 51 13:54:17 -683.541826 0.028654 BFGS: 52 13:54:17 -683.542560 0.047409 BFGS: 53 13:54:17 -683.543478 0.080153 BFGS: 54 13:54:17 -683.544392 0.072857 BFGS: 55 13:54:18 -683.545037 0.031776 BFGS: 56 13:54:18 -683.545445 0.032638 BFGS: 57 13:54:18 -683.545789 0.042607 BFGS: 58 13:54:18 -683.546117 0.044671 BFGS: 59 13:54:19 -683.546356 0.034422 BFGS: 60 13:54:19 -683.546515 0.035050 BFGS: 61 13:54:19 -683.546678 0.035637 BFGS: 62 13:54:19 -683.546933 0.046520 BFGS: 63 13:54:19 -683.547332 0.048705 BFGS: 64 13:54:20 -683.547914 0.048828 BFGS: 65 13:54:20 -683.548754 0.061590 BFGS: 66 13:54:20 -683.550054 0.074931 BFGS: 67 13:54:20 -683.551941 0.124817 BFGS: 68 13:54:21 -683.553928 0.137615 BFGS: 69 13:54:21 -683.555941 0.120525 BFGS: 70 13:54:21 -683.557817 0.083216 BFGS: 71 13:54:21 -683.559429 0.035078 BFGS: 72 13:54:22 -683.560744 0.033426 BFGS: 73 13:54:22 -683.561819 0.056615 BFGS: 74 13:54:22 -683.562504 0.059542 BFGS: 75 13:54:22 -683.563018 0.031882 BFGS: 76 13:54:22 -683.563211 0.024052 BFGS: 77 13:54:23 -683.563351 0.022972 BFGS: 78 13:54:23 -683.563558 0.034531 BFGS: 79 13:54:23 -683.563894 0.045402 BFGS: 80 13:54:23 -683.564297 0.037299 BFGS: 81 13:54:23 -683.564625 0.019661 BFGS: 82 13:54:24 -683.564837 0.016968 BFGS: 83 13:54:24 -683.565025 0.023937 BFGS: 84 13:54:24 -683.565287 0.028777 BFGS: 85 13:54:24 -683.565658 0.024997 BFGS: 86 13:54:24 -683.566067 0.024698 BFGS: 87 13:54:25 -683.566386 0.016583 BFGS: 88 13:54:25 -683.566603 0.018551 BFGS: 89 13:54:25 -683.566798 0.021737 BFGS: 90 13:54:25 -683.567026 0.019705 BFGS: 91 13:54:25 -683.567245 0.015486 BFGS: 92 13:54:26 -683.567366 0.015748 BFGS: 93 13:54:26 -683.567402 0.008262 BFGS: 94 13:54:26 -683.567410 0.008217 BFGS: 95 13:54:26 -683.567417 0.008191 BFGS: 96 13:54:27 -683.567428 0.009012 BFGS: 97 13:54:27 -683.567449 0.013910 BFGS: 98 13:54:27 -683.567490 0.016979 BFGS: 99 13:54:27 -683.567568 0.015518 BFGS: 100 13:54:28 -683.567715 0.017330 BFGS: 101 13:54:28 -683.567987 0.023081 BFGS: 102 13:54:28 -683.568454 0.036932 BFGS: 103 13:54:28 -683.568971 0.052396 BFGS: 104 13:54:28 -683.569523 0.058064 BFGS: 105 13:54:28 -683.570068 0.055797 BFGS: 106 13:54:28 -683.570569 0.047710 BFGS: 107 13:54:28 -683.571000 0.035663 BFGS: 108 13:54:29 -683.571341 0.021107 BFGS: 109 13:54:29 -683.571578 0.013674 BFGS: 110 13:54:29 -683.571690 0.007754 BFGS: 111 13:54:29 -683.571722 0.008502 BFGS: 112 13:54:29 -683.571743 0.004393 BFGS: 113 13:54:30 -683.571745 0.003493 BFGS: 114 13:54:30 -683.571745 0.003466 BFGS: 115 13:54:30 -683.571746 0.003455 BFGS: 116 13:54:31 -683.571747 0.003465 BFGS: 117 13:54:31 -683.571748 0.003497 BFGS: 118 13:54:31 -683.571750 0.003543 BFGS: 119 13:54:31 -683.571751 0.003591 BFGS: 120 13:54:31 -683.571755 0.004700 BFGS: 121 13:54:32 -683.571762 0.008183 BFGS: 122 13:54:32 -683.571778 0.013156 BFGS: 123 13:54:32 -683.571811 0.018806 BFGS: 124 13:54:33 -683.571861 0.020159 BFGS: 125 13:54:33 -683.571905 0.013022 BFGS: 126 13:54:33 -683.571921 0.003728 BFGS: 127 13:54:34 -683.571923 0.000241 BFGS: 128 13:54:34 -683.571923 0.000078 BFGS: 129 13:54:34 -683.571923 0.000025 BFGS: 130 13:54:35 -683.571923 0.000004 BFGS: 131 13:54:35 -683.571923 0.000002 BFGS: 132 13:54:36 -683.571923 0.000001 BFGS: 133 13:54:36 -683.571923 0.000000 BFGS: 134 13:54:37 -683.571923 0.000000 BFGS: 135 13:54:37 -683.571923 0.000000 BFGS: 136 13:54:37 -683.571923 0.000000 Minimization converged after 136 steps. Maximum force component: 2.5819660840061596e-09 eV/Angstrom Maximum stress component: 6.038252990828343e-12 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 = [[4.84103211e-01 0.00000000e+00 7.04499975e-01] [5.15896789e-01 8.11002060e-35 2.95500025e-01] [9.84103211e-01 5.00000000e-01 7.04499975e-01] [1.58967886e-02 5.00000000e-01 2.95500025e-01] [1.76019619e-01 0.00000000e+00 2.02691999e-01] [8.23980381e-01 8.11002060e-35 7.97308001e-01] [6.76019619e-01 5.00000000e-01 2.02691999e-01] [3.23980381e-01 5.00000000e-01 7.97308001e-01] [9.96324391e-01 2.43300618e-34 7.37134544e-01] [3.67560914e-03 0.00000000e+00 2.62865456e-01] [4.96324391e-01 5.00000000e-01 7.37134544e-01] [5.03675609e-01 5.00000000e-01 2.62865456e-01] [3.26857122e-01 0.00000000e+00 1.38189700e-01] [6.73142878e-01 0.00000000e+00 8.61810300e-01] [8.26857122e-01 5.00000000e-01 1.38189700e-01] [1.73142878e-01 5.00000000e-01 8.61810300e-01] [1.14263975e-01 6.83791104e-02 5.45734326e-01] [8.85736025e-01 6.83791104e-02 4.54265674e-01] [6.14263975e-01 5.68379110e-01 5.45734326e-01] [3.85736025e-01 5.68379110e-01 4.54265674e-01] [8.85736025e-01 9.31620890e-01 4.54265674e-01] [1.14263975e-01 9.31620890e-01 5.45734326e-01] [3.85736025e-01 4.31620890e-01 4.54265674e-01] [6.14263975e-01 4.31620890e-01 5.45734326e-01] [1.84320950e-01 8.58778969e-01 1.54467538e-01] [8.15679050e-01 8.58778969e-01 8.45532462e-01] [6.84320950e-01 3.58778969e-01 1.54467538e-01] [3.15679050e-01 3.58778969e-01 8.45532462e-01] [8.15679050e-01 1.41221031e-01 8.45532462e-01] [1.84320950e-01 1.41221031e-01 1.54467538e-01] [3.15679050e-01 6.41221031e-01 8.45532462e-01] [6.84320950e-01 6.41221031e-01 1.54467538e-01] [2.48789477e-01 2.31212456e-01 8.04281440e-01] [7.51210523e-01 2.31212456e-01 1.95718560e-01] [7.48789477e-01 7.31212456e-01 8.04281440e-01] [2.51210523e-01 7.31212456e-01 1.95718560e-01] [7.51210523e-01 7.68787544e-01 1.95718560e-01] [2.48789477e-01 7.68787544e-01 8.04281440e-01] [2.51210523e-01 2.68787544e-01 1.95718560e-01] [7.48789477e-01 2.68787544e-01 8.04281440e-01] [3.92015088e-01 6.83703222e-02 4.29233432e-01] [6.07984912e-01 6.83703222e-02 5.70766568e-01] [8.92015088e-01 5.68370322e-01 4.29233432e-01] [1.07984912e-01 5.68370322e-01 5.70766568e-01] [6.07984912e-01 9.31629678e-01 5.70766568e-01] [3.92015088e-01 9.31629678e-01 4.29233432e-01] [1.07984912e-01 4.31629678e-01 5.70766568e-01] [8.92015088e-01 4.31629678e-01 4.29233432e-01] [3.17901872e-01 1.41378210e-01 9.84565688e-02] [6.82098128e-01 1.41378210e-01 9.01543431e-01] [8.17901872e-01 6.41378210e-01 9.84565688e-02] [1.82098128e-01 6.41378210e-01 9.01543431e-01] [6.82098128e-01 8.58621790e-01 9.01543431e-01] [3.17901872e-01 8.58621790e-01 9.84565688e-02] [1.82098128e-01 3.58621790e-01 9.01543431e-01] [8.17901872e-01 3.58621790e-01 9.84565688e-02] [2.53119245e-01 9.22209759e-01 4.48658030e-01] [7.46880755e-01 9.22209759e-01 5.51341970e-01] [7.53119245e-01 4.22209759e-01 4.48658030e-01] [2.46880755e-01 4.22209759e-01 5.51341970e-01] [7.46880755e-01 7.77902409e-02 5.51341970e-01] [2.53119245e-01 7.77902409e-02 4.48658030e-01] [2.46880755e-01 5.77790241e-01 5.51341970e-01] [7.53119245e-01 5.77790241e-01 4.48658030e-01] [4.36373893e-01 0.00000000e+00 4.71354815e-01] [5.63626107e-01 0.00000000e+00 5.28645185e-01] [9.36373893e-01 5.00000000e-01 4.71354815e-01] [6.36261066e-02 5.00000000e-01 5.28645185e-01] [7.03692445e-02 0.00000000e+00 6.10386639e-01] [9.29630755e-01 4.05501030e-35 3.89613361e-01] [5.70369245e-01 5.00000000e-01 6.10386639e-01] [4.29630755e-01 5.00000000e-01 3.89613361e-01] [1.78675002e-01 7.57654956e-02 3.40316316e-01] [8.21324998e-01 7.57654956e-02 6.59683684e-01] [6.78675002e-01 5.75765496e-01 3.40316316e-01] [3.21324998e-01 5.75765496e-01 6.59683684e-01] [8.21324998e-01 9.24234504e-01 6.59683684e-01] [1.78675002e-01 9.24234504e-01 3.40316316e-01] [3.21324998e-01 4.24234504e-01 6.59683684e-01] [6.78675002e-01 4.24234504e-01 3.40316316e-01] [2.50646231e-01 1.85899750e-01 6.17460781e-02] [7.49353769e-01 1.85899750e-01 9.38253922e-01] [7.50646231e-01 6.85899750e-01 6.17460781e-02] [2.49353769e-01 6.85899750e-01 9.38253922e-01] [7.49353769e-01 8.14100250e-01 9.38253922e-01] [2.50646231e-01 8.14100250e-01 6.17460781e-02] [2.49353769e-01 3.14100250e-01 9.38253922e-01] [7.50646231e-01 3.14100250e-01 6.17460781e-02] [3.25974959e-01 9.24426177e-01 2.77489240e-01] [6.74025041e-01 9.24426177e-01 7.22510760e-01] [8.25974959e-01 4.24426177e-01 2.77489240e-01] [1.74025041e-01 4.24426177e-01 7.22510760e-01] [6.74025041e-01 7.55738228e-02 7.22510760e-01] [3.25974959e-01 7.55738228e-02 2.77489240e-01] [1.74025041e-01 5.75573823e-01 7.22510760e-01] [8.25974959e-01 5.75573823e-01 2.77489240e-01]] cellpar = Cell([[19.506798178126505, -1.2867029450263369e-18, -0.24514138012510686], [-1.5198744689550994e-18, 18.99802763633352, -3.399736009225351e-17], [0.5911967728229005, -9.674071233938152e-18, 5.402948323638166]]) forces = [[ 9.44912209e-10 -6.74298640e-28 3.31764780e-10] [-9.44912209e-10 6.74298640e-28 -3.31764780e-10] [ 9.44912209e-10 -6.74298640e-28 3.31764780e-10] [-9.44912209e-10 6.74298640e-28 -3.31764780e-10] [ 1.07906157e-09 -1.50434351e-27 7.91204710e-10] [-1.07906157e-09 1.50434351e-27 -7.91204710e-10] [ 1.07906157e-09 -1.50434351e-27 7.91204710e-10] [-1.07906157e-09 1.50434351e-27 -7.91204710e-10] [-1.95884534e-09 -1.23535044e-27 7.90791208e-10] [ 1.95884534e-09 1.23546752e-27 -7.90791208e-10] [-1.95884534e-09 -1.23535044e-27 7.90791208e-10] [ 1.95884534e-09 1.23546752e-27 -7.90791208e-10] [-4.33668765e-10 6.09242811e-28 -3.20594989e-10] [ 4.33668765e-10 -6.09242811e-28 3.20594989e-10] [-4.33668765e-10 6.09242811e-28 -3.20594989e-10] [ 4.33668765e-10 -6.09242811e-28 3.20594989e-10] [-7.50462131e-10 -8.10401027e-10 1.15236475e-09] [ 7.50462131e-10 -8.10401027e-10 -1.15236475e-09] [-7.50462131e-10 -8.10401027e-10 1.15236475e-09] [ 7.50462131e-10 -8.10401027e-10 -1.15236475e-09] [ 7.50462131e-10 8.10401027e-10 -1.15236475e-09] [-7.50462131e-10 8.10401027e-10 1.15236475e-09] [ 7.50462131e-10 8.10401027e-10 -1.15236475e-09] [-7.50462131e-10 8.10401027e-10 1.15236475e-09] [-3.35161821e-10 1.16268445e-09 -1.15072999e-09] [ 3.35161821e-10 1.16268445e-09 1.15072999e-09] [-3.35161821e-10 1.16268445e-09 -1.15072999e-09] [ 3.35161821e-10 1.16268445e-09 1.15072999e-09] [ 3.35161821e-10 -1.16268445e-09 1.15072999e-09] [-3.35161821e-10 -1.16268445e-09 -1.15072999e-09] [ 3.35161821e-10 -1.16268445e-09 1.15072999e-09] [-3.35161821e-10 -1.16268445e-09 -1.15072999e-09] [-6.18043817e-10 -2.34720223e-09 -2.93579945e-10] [ 6.18043817e-10 -2.34720223e-09 2.93579945e-10] [-6.18043817e-10 -2.34720223e-09 -2.93579945e-10] [ 6.18043817e-10 -2.34720223e-09 2.93579945e-10] [ 6.18043817e-10 2.34720223e-09 2.93579945e-10] [-6.18043817e-10 2.34720223e-09 -2.93579945e-10] [ 6.18043817e-10 2.34720223e-09 2.93579945e-10] [-6.18043817e-10 2.34720223e-09 -2.93579945e-10] [-2.58196608e-09 1.75950968e-09 -4.63380361e-10] [ 2.58196608e-09 1.75950968e-09 4.63380361e-10] [-2.58196608e-09 1.75950968e-09 -4.63380361e-10] [ 2.58196608e-09 1.75950968e-09 4.63380361e-10] [ 2.58196608e-09 -1.75950968e-09 4.63380361e-10] [-2.58196608e-09 -1.75950968e-09 -4.63380361e-10] [ 2.58196608e-09 -1.75950968e-09 4.63380361e-10] [-2.58196608e-09 -1.75950968e-09 -4.63380361e-10] [ 8.05079388e-10 -1.09143357e-09 7.05075674e-10] [-8.05079388e-10 -1.09143357e-09 -7.05075674e-10] [ 8.05079388e-10 -1.09143357e-09 7.05075674e-10] [-8.05079388e-10 -1.09143357e-09 -7.05075674e-10] [-8.05079388e-10 1.09143357e-09 -7.05075674e-10] [ 8.05079388e-10 1.09143357e-09 7.05075674e-10] [-8.05079388e-10 1.09143357e-09 -7.05075674e-10] [ 8.05079388e-10 1.09143357e-09 7.05075674e-10] [ 5.54085051e-10 8.90564663e-11 -4.49495685e-11] [-5.54085051e-10 8.90564663e-11 4.49495685e-11] [ 5.54085051e-10 8.90564663e-11 -4.49495685e-11] [-5.54085051e-10 8.90564663e-11 4.49495685e-11] [-5.54085051e-10 -8.90564663e-11 4.49495685e-11] [ 5.54085051e-10 -8.90564663e-11 -4.49495685e-11] [-5.54085051e-10 -8.90564663e-11 4.49495685e-11] [ 5.54085051e-10 -8.90564663e-11 -4.49495685e-11] [ 1.04931907e-09 -5.38951391e-29 -2.17892837e-11] [-1.04931907e-09 5.38951391e-29 2.17892837e-11] [ 1.04931907e-09 -5.38951391e-29 -2.17892837e-11] [-1.04931907e-09 5.38951391e-29 2.17892837e-11] [ 2.22575061e-09 2.15103385e-27 -1.31828034e-09] [-2.22575061e-09 -2.15103385e-27 1.31828034e-09] [ 2.22575061e-09 2.15103385e-27 -1.31828034e-09] [-2.22575061e-09 -2.15103385e-27 1.31828034e-09] [ 1.58334092e-09 6.16519439e-10 -1.15620386e-09] [-1.58334092e-09 6.16519439e-10 1.15620386e-09] [ 1.58334092e-09 6.16519439e-10 -1.15620386e-09] [-1.58334092e-09 6.16519439e-10 1.15620386e-09] [-1.58334092e-09 -6.16519439e-10 1.15620386e-09] [ 1.58334092e-09 -6.16519439e-10 -1.15620386e-09] [-1.58334092e-09 -6.16519439e-10 1.15620386e-09] [ 1.58334092e-09 -6.16519439e-10 -1.15620386e-09] [-8.47846966e-10 2.03023109e-09 1.46719965e-12] [ 8.47846966e-10 2.03023109e-09 -1.46719965e-12] [-8.47846966e-10 2.03023109e-09 1.46719965e-12] [ 8.47846966e-10 2.03023109e-09 -1.46719965e-12] [ 8.47846966e-10 -2.03023109e-09 -1.46719965e-12] [-8.47846966e-10 -2.03023109e-09 1.46719965e-12] [ 8.47846966e-10 -2.03023109e-09 -1.46719965e-12] [-8.47846966e-10 -2.03023109e-09 1.46719965e-12] [-1.06306739e-09 -9.09626371e-10 -1.05823057e-09] [ 1.06306739e-09 -9.09626371e-10 1.05823057e-09] [-1.06306739e-09 -9.09626371e-10 -1.05823057e-09] [ 1.06306739e-09 -9.09626371e-10 1.05823057e-09] [ 1.06306739e-09 9.09626371e-10 1.05823057e-09] [-1.06306739e-09 9.09626371e-10 -1.05823057e-09] [ 1.06306739e-09 9.09626371e-10 1.05823057e-09] [-1.06306739e-09 9.09626371e-10 -1.05823057e-09]] stress = [-4.03136181e-12 6.03825299e-12 -3.08960787e-12 1.57925708e-31 1.63533270e-12 -7.81286105e-31] energy per atom = -7.120540862118507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0