element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:37:12 -442.623451 4.850407 BFGS: 1 16:37:12 -448.908987 6.497277 BFGS: 2 16:37:12 -454.389647 3.038881 BFGS: 3 16:37:13 -456.071363 3.359622 BFGS: 4 16:37:13 -457.269385 2.612168 BFGS: 5 16:37:13 -458.345565 1.666664 BFGS: 6 16:37:13 -458.893682 0.625503 BFGS: 7 16:37:13 -459.154497 1.575793 BFGS: 8 16:37:14 -459.391848 0.965820 BFGS: 9 16:37:14 -459.627941 0.766369 BFGS: 10 16:37:14 -459.955622 1.297229 BFGS: 11 16:37:14 -460.090591 0.433663 BFGS: 12 16:37:15 -460.190523 0.388852 BFGS: 13 16:37:15 -460.242719 0.514717 BFGS: 14 16:37:15 -460.290535 0.346913 BFGS: 15 16:37:16 -460.313070 0.347695 BFGS: 16 16:37:16 -460.340304 0.345043 BFGS: 17 16:37:16 -460.362155 0.337088 BFGS: 18 16:37:17 -460.377904 0.326462 BFGS: 19 16:37:17 -460.389105 0.317254 BFGS: 20 16:37:17 -460.400738 0.308476 BFGS: 21 16:37:17 -460.413626 0.300536 BFGS: 22 16:37:18 -460.427044 0.294964 BFGS: 23 16:37:18 -460.440877 0.290645 BFGS: 24 16:37:18 -460.455346 0.286630 BFGS: 25 16:37:18 -460.470460 0.282406 BFGS: 26 16:37:18 -460.486029 0.277934 BFGS: 27 16:37:19 -460.501931 0.273214 BFGS: 28 16:37:19 -460.518043 0.268286 BFGS: 29 16:37:19 -460.534271 0.263178 BFGS: 30 16:37:19 -460.550534 0.257917 BFGS: 31 16:37:19 -460.566766 0.252525 BFGS: 32 16:37:20 -460.582911 0.247020 BFGS: 33 16:37:20 -460.598922 0.241416 BFGS: 34 16:37:20 -460.614760 0.235725 BFGS: 35 16:37:21 -460.630391 0.234088 BFGS: 36 16:37:21 -460.645788 0.236459 BFGS: 37 16:37:21 -460.660927 0.237621 BFGS: 38 16:37:21 -460.675790 0.237734 BFGS: 39 16:37:21 -460.690360 0.236932 BFGS: 40 16:37:22 -460.704623 0.235331 BFGS: 41 16:37:22 -460.718568 0.233027 BFGS: 42 16:37:22 -460.732185 0.230104 BFGS: 43 16:37:22 -460.745468 0.226634 BFGS: 44 16:37:22 -460.758411 0.222679 BFGS: 45 16:37:22 -460.771008 0.218293 BFGS: 46 16:37:22 -460.783256 0.213522 BFGS: 47 16:37:22 -460.795152 0.208406 BFGS: 48 16:37:22 -460.806695 0.202982 BFGS: 49 16:37:23 -460.817882 0.197281 BFGS: 50 16:37:23 -460.828714 0.191330 BFGS: 51 16:37:23 -460.839189 0.185153 BFGS: 52 16:37:23 -460.849309 0.178771 BFGS: 53 16:37:23 -460.859072 0.172204 BFGS: 54 16:37:23 -460.868481 0.165467 BFGS: 55 16:37:23 -460.877537 0.158577 BFGS: 56 16:37:23 -460.886239 0.151545 BFGS: 57 16:37:23 -460.894590 0.144383 BFGS: 58 16:37:24 -460.902591 0.137103 BFGS: 59 16:37:24 -460.910243 0.129713 BFGS: 60 16:37:24 -460.917547 0.122222 BFGS: 61 16:37:24 -460.924506 0.114637 BFGS: 62 16:37:24 -460.931120 0.106964 BFGS: 63 16:37:24 -460.937392 0.099210 BFGS: 64 16:37:24 -460.943322 0.091381 BFGS: 65 16:37:25 -460.948912 0.083479 BFGS: 66 16:37:25 -460.954164 0.075511 BFGS: 67 16:37:25 -460.959079 0.067480 BFGS: 68 16:37:25 -460.963659 0.059389 BFGS: 69 16:37:26 -460.967904 0.054065 BFGS: 70 16:37:26 -460.971814 0.055652 BFGS: 71 16:37:26 -460.975299 0.072344 BFGS: 72 16:37:26 -460.978833 0.061064 BFGS: 73 16:37:26 -460.981897 0.061065 BFGS: 74 16:37:26 -460.984855 0.057012 BFGS: 75 16:37:27 -460.987674 0.050068 BFGS: 76 16:37:27 -460.990412 0.037945 BFGS: 77 16:37:27 -460.992834 0.036340 BFGS: 78 16:37:27 -460.994313 0.041232 BFGS: 79 16:37:27 -460.995911 0.044189 BFGS: 80 16:37:27 -460.996610 0.028986 BFGS: 81 16:37:28 -460.996850 0.020351 BFGS: 82 16:37:28 -460.996956 0.018260 BFGS: 83 16:37:28 -460.997037 0.016531 BFGS: 84 16:37:29 -460.997098 0.015689 BFGS: 85 16:37:29 -460.997154 0.015560 BFGS: 86 16:37:29 -460.997210 0.015814 BFGS: 87 16:37:29 -460.997280 0.016011 BFGS: 88 16:37:30 -460.997383 0.015641 BFGS: 89 16:37:30 -460.997534 0.014021 BFGS: 90 16:37:30 -460.997714 0.010953 BFGS: 91 16:37:31 -460.997838 0.019253 BFGS: 92 16:37:31 -460.997920 0.011644 BFGS: 93 16:37:32 -460.997972 0.008084 BFGS: 94 16:37:32 -460.998048 0.019427 BFGS: 95 16:37:33 -460.998101 0.007531 BFGS: 96 16:37:33 -460.998134 0.006252 BFGS: 97 16:37:33 -460.998193 0.004459 BFGS: 98 16:37:33 -460.998208 0.003725 BFGS: 99 16:37:34 -460.998228 0.002098 BFGS: 100 16:37:34 -460.998233 0.001869 BFGS: 101 16:37:34 -460.998237 0.001484 BFGS: 102 16:37:35 -460.998239 0.001123 BFGS: 103 16:37:35 -460.998241 0.001359 BFGS: 104 16:37:36 -460.998242 0.001073 BFGS: 105 16:37:36 -460.998242 0.000568 BFGS: 106 16:37:37 -460.998242 0.000606 BFGS: 107 16:37:37 -460.998243 0.000553 BFGS: 108 16:37:37 -460.998243 0.000362 BFGS: 109 16:37:37 -460.998243 0.000176 BFGS: 110 16:37:37 -460.998243 0.000143 BFGS: 111 16:37:38 -460.998243 0.000092 BFGS: 112 16:37:38 -460.998243 0.000037 BFGS: 113 16:37:38 -460.998243 0.000027 BFGS: 114 16:37:38 -460.998243 0.000014 BFGS: 115 16:37:38 -460.998243 0.000004 BFGS: 116 16:37:38 -460.998243 0.000002 BFGS: 117 16:37:38 -460.998243 0.000002 BFGS: 118 16:37:38 -460.998243 0.000001 BFGS: 119 16:37:39 -460.998243 0.000000 BFGS: 120 16:37:39 -460.998243 0.000000 BFGS: 121 16:37:39 -460.998243 0.000000 BFGS: 122 16:37:39 -460.998243 0.000000 BFGS: 123 16:37:40 -460.998243 0.000000 BFGS: 124 16:37:40 -460.998243 0.000000 BFGS: 125 16:37:41 -460.998243 0.000000 BFGS: 126 16:37:41 -460.998243 0.000000 BFGS: 127 16:37:41 -460.998243 0.000000 BFGS: 128 16:37:42 -460.998243 0.000000 BFGS: 129 16:37:42 -460.998243 0.000000 Minimization converged after 129 steps. Maximum force component: 8.546747296001041e-09 eV/Angstrom Maximum stress component: 6.555198195095658e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.51936911e-33 1.91402722e-01 9.48619258e-01] [0.00000000e+00 8.08597278e-01 9.48619258e-01] [3.08597278e-01 5.00000000e-01 4.48619258e-01] [6.91402722e-01 5.00000000e-01 4.48619258e-01] [5.00000000e-01 6.91402722e-01 5.51380742e-01] [5.00000000e-01 3.08597278e-01 5.51380742e-01] [1.91402722e-01 4.75307479e-33 5.13807417e-02] [8.08597278e-01 8.31488474e-33 5.13807417e-02] [2.26993223e-32 1.28650911e-01 8.57919606e-01] [0.00000000e+00 8.71349089e-01 8.57919606e-01] [3.71349089e-01 5.00000000e-01 3.57919606e-01] [6.28650911e-01 5.00000000e-01 3.57919606e-01] [5.00000000e-01 6.28650911e-01 6.42080394e-01] [5.00000000e-01 3.71349089e-01 6.42080394e-01] [1.28650911e-01 3.75835666e-33 1.42080394e-01] [8.71349089e-01 5.43140064e-33 1.42080394e-01] [5.01798008e-33 3.80625865e-01 5.24145121e-01] [0.00000000e+00 6.19374135e-01 5.24145121e-01] [1.19374135e-01 5.00000000e-01 2.41451209e-02] [8.80625865e-01 5.00000000e-01 2.41451209e-02] [5.00000000e-01 8.80625865e-01 9.75854879e-01] [5.00000000e-01 1.19374135e-01 9.75854879e-01] [3.80625865e-01 3.22144857e-33 4.75854879e-01] [6.19374135e-01 0.00000000e+00 4.75854879e-01] [7.23309797e-33 2.46221760e-01 6.03697946e-01] [0.00000000e+00 7.53778240e-01 6.03697946e-01] [2.53778240e-01 5.00000000e-01 1.03697946e-01] [7.46221760e-01 5.00000000e-01 1.03697946e-01] [5.00000000e-01 7.46221760e-01 8.96302054e-01] [5.00000000e-01 2.53778240e-01 8.96302054e-01] [2.46221760e-01 0.00000000e+00 3.96302054e-01] [7.53778240e-01 9.47259282e-33 3.96302054e-01] [2.00332012e-32 3.74875515e-01 6.83521313e-01] [0.00000000e+00 6.25124485e-01 6.83521313e-01] [1.25124485e-01 5.00000000e-01 1.83521313e-01] [8.74875515e-01 5.00000000e-01 1.83521313e-01] [5.00000000e-01 8.74875515e-01 8.16478687e-01] [5.00000000e-01 1.25124485e-01 8.16478687e-01] [3.74875515e-01 1.49854884e-32 3.16478687e-01] [6.25124485e-01 0.00000000e+00 3.16478687e-01] [1.82438834e-01 3.14225948e-01 4.72480025e-01] [8.17561166e-01 6.85774052e-01 4.72480025e-01] [1.85774052e-01 6.82438834e-01 9.72480025e-01] [8.14225948e-01 3.17561166e-01 9.72480025e-01] [3.17561166e-01 8.14225948e-01 2.75199749e-02] [6.82438834e-01 1.85774052e-01 2.75199749e-02] [3.14225948e-01 1.82438834e-01 5.27519975e-01] [6.85774052e-01 8.17561166e-01 5.27519975e-01] [3.17561166e-01 1.85774052e-01 2.75199749e-02] [6.82438834e-01 8.14225948e-01 2.75199749e-02] [3.14225948e-01 8.17561166e-01 5.27519975e-01] [6.85774052e-01 1.82438834e-01 5.27519975e-01] [1.82438834e-01 6.85774052e-01 4.72480025e-01] [8.17561166e-01 3.14225948e-01 4.72480025e-01] [1.85774052e-01 3.17561166e-01 9.72480025e-01] [8.14225948e-01 6.82438834e-01 9.72480025e-01] [1.99999075e-01 1.21603183e-01 6.06207202e-01] [8.00000925e-01 8.78396817e-01 6.06207202e-01] [3.78396817e-01 6.99999075e-01 1.06207202e-01] [6.21603183e-01 3.00000925e-01 1.06207202e-01] [3.00000925e-01 6.21603183e-01 8.93792798e-01] [6.99999075e-01 3.78396817e-01 8.93792798e-01] [1.21603183e-01 1.99999075e-01 3.93792798e-01] [8.78396817e-01 8.00000925e-01 3.93792798e-01] [3.00000925e-01 3.78396817e-01 8.93792798e-01] [6.99999075e-01 6.21603183e-01 8.93792798e-01] [1.21603183e-01 8.00000925e-01 3.93792798e-01] [8.78396817e-01 1.99999075e-01 3.93792798e-01] [1.99999075e-01 8.78396817e-01 6.06207202e-01] [8.00000925e-01 1.21603183e-01 6.06207202e-01] [3.78396817e-01 3.00000925e-01 1.06207202e-01] [6.21603183e-01 6.99999075e-01 1.06207202e-01] [3.23451453e-01 2.34258760e-01 6.74265012e-01] [6.76548547e-01 7.65741240e-01 6.74265012e-01] [2.65741240e-01 8.23451453e-01 1.74265012e-01] [7.34258760e-01 1.76548547e-01 1.74265012e-01] [1.76548547e-01 7.34258760e-01 8.25734988e-01] [8.23451453e-01 2.65741240e-01 8.25734988e-01] [2.34258760e-01 3.23451453e-01 3.25734988e-01] [7.65741240e-01 6.76548547e-01 3.25734988e-01] [1.76548547e-01 2.65741240e-01 8.25734988e-01] [8.23451453e-01 7.34258760e-01 8.25734988e-01] [2.34258760e-01 6.76548547e-01 3.25734988e-01] [7.65741240e-01 3.23451453e-01 3.25734988e-01] [3.23451453e-01 7.65741240e-01 6.74265012e-01] [6.76548547e-01 2.34258760e-01 6.74265012e-01] [2.65741240e-01 1.76548547e-01 1.74265012e-01] [7.34258760e-01 8.23451453e-01 1.74265012e-01] [2.00712526e-01 3.68695952e-01 7.37638138e-01] [7.99287474e-01 6.31304048e-01 7.37638138e-01] [1.31304048e-01 7.00712526e-01 2.37638138e-01] [8.68695952e-01 2.99287474e-01 2.37638138e-01] [2.99287474e-01 8.68695952e-01 7.62361862e-01] [7.00712526e-01 1.31304048e-01 7.62361862e-01] [3.68695952e-01 2.00712526e-01 2.62361862e-01] [6.31304048e-01 7.99287474e-01 2.62361862e-01] [2.99287474e-01 1.31304048e-01 7.62361862e-01] [7.00712526e-01 8.68695952e-01 7.62361862e-01] [3.68695952e-01 7.99287474e-01 2.62361862e-01] [6.31304048e-01 2.00712526e-01 2.62361862e-01] [2.00712526e-01 6.31304048e-01 7.37638138e-01] [7.99287474e-01 3.68695952e-01 7.37638138e-01] [1.31304048e-01 2.99287474e-01 2.37638138e-01] [8.68695952e-01 7.00712526e-01 2.37638138e-01]] cellpar = Cell([[10.043811772339067, -5.6592855320333e-37, -1.2771175418743307e-37], [-6.731691498054436e-37, 10.04381177233911, -1.2327094415522395e-18], [1.8076531990597727e-52, -2.637565385819254e-18, 24.939805573061065]]) forces = [[-9.90396306e-31 -9.75315102e-50 9.22220513e-31] [-9.90396306e-31 9.67183892e-32 -1.18705601e-50] [-4.95198153e-31 4.19755515e-09 -7.62164216e-09] [-4.95198153e-31 -4.19755515e-09 -7.62164216e-09] [-4.19755515e-09 8.06043956e-28 -7.62164216e-09] [ 4.19755515e-09 8.06539154e-28 -7.62164216e-09] [-2.81333890e-46 4.19755515e-09 7.62164216e-09] [-9.90396306e-31 -4.19755515e-09 7.62164216e-09] [ 4.19755515e-09 -8.05053560e-28 7.62164216e-09] [-4.19755515e-09 -8.05548758e-28 7.62164216e-09] [ 4.95198153e-31 5.19934201e-09 3.13013138e-09] [ 6.80897460e-31 -5.19934201e-09 3.13013138e-09] [-5.19934201e-09 -3.31034103e-28 3.13013138e-09] [ 5.19934201e-09 -3.31034103e-28 3.13013138e-09] [-1.98079261e-30 5.19934201e-09 -3.13013138e-09] [ 9.90396306e-31 -5.19934201e-09 -3.13013138e-09] [ 5.19934201e-09 3.31529301e-28 -3.13013138e-09] [-5.19934201e-09 3.30538905e-28 -3.13013138e-09] [-1.65003900e-46 2.46188957e-09 -1.51647683e-09] [ 1.65003900e-46 -2.46188957e-09 -1.51647683e-09] [-2.46188957e-09 1.59883229e-28 -1.51647683e-09] [ 2.46188957e-09 1.60626026e-28 -1.51647683e-09] [-1.65003900e-46 2.46188957e-09 1.51647683e-09] [ 1.65003900e-46 -2.46188957e-09 1.51647683e-09] [ 2.46188957e-09 -1.60378427e-28 1.51647683e-09] [-2.46188957e-09 -1.60378427e-28 1.51647683e-09] [ 4.95198153e-31 -4.86772848e-10 -2.04705293e-09] [ 9.90396306e-31 4.86772848e-10 -2.04705293e-09] [ 4.86772848e-10 2.16738298e-28 -2.04705293e-09] [-4.86772848e-10 2.16738298e-28 -2.04705293e-09] [ 9.90396306e-31 -4.86772848e-10 2.04705293e-09] [-3.26251100e-47 4.86772848e-10 2.04705293e-09] [-4.86772848e-10 -2.15995501e-28 2.04705293e-09] [ 4.86772848e-10 -2.16490699e-28 2.04705293e-09] [-1.18847557e-29 -8.54674730e-09 -3.27468092e-09] [-7.92317045e-30 8.54674730e-09 -3.27468092e-09] [ 8.54674730e-09 3.54244437e-28 -3.27468092e-09] [-8.54674730e-09 3.38398096e-28 -3.27468092e-09] [-7.92317045e-30 -8.54674730e-09 3.27468092e-09] [-3.96158522e-30 8.54674730e-09 3.27468092e-09] [-8.54674730e-09 -3.43350077e-28 3.27468092e-09] [ 8.54674730e-09 -3.45330870e-28 3.27468092e-09] [-1.53369965e-09 -1.40545969e-09 -2.83451086e-09] [ 1.53369965e-09 1.40545969e-09 -2.83451086e-09] [ 1.40545969e-09 -1.53369965e-09 -2.83451086e-09] [-1.40545969e-09 1.53369965e-09 -2.83451086e-09] [ 1.53369965e-09 -1.40545969e-09 2.83451086e-09] [-1.53369965e-09 1.40545969e-09 2.83451086e-09] [-1.40545969e-09 -1.53369965e-09 2.83451086e-09] [ 1.40545969e-09 1.53369965e-09 2.83451086e-09] [ 1.53369965e-09 1.40545969e-09 2.83451086e-09] [-1.53369965e-09 -1.40545969e-09 2.83451086e-09] [-1.40545969e-09 1.53369965e-09 2.83451086e-09] [ 1.40545969e-09 -1.53369965e-09 2.83451086e-09] [-1.53369965e-09 1.40545969e-09 -2.83451086e-09] [ 1.53369965e-09 -1.40545969e-09 -2.83451086e-09] [ 1.40545969e-09 1.53369965e-09 -2.83451086e-09] [-1.40545969e-09 -1.53369965e-09 -2.83451086e-09] [ 2.30228005e-09 -4.42306894e-09 -2.63633102e-09] [-2.30228005e-09 4.42306894e-09 -2.63633102e-09] [ 4.42306894e-09 2.30228005e-09 -2.63633102e-09] [-4.42306894e-09 -2.30228005e-09 -2.63633102e-09] [-2.30228005e-09 -4.42306894e-09 2.63633102e-09] [ 2.30228005e-09 4.42306894e-09 2.63633102e-09] [-4.42306894e-09 2.30228005e-09 2.63633102e-09] [ 4.42306894e-09 -2.30228005e-09 2.63633102e-09] [-2.30228005e-09 4.42306894e-09 2.63633102e-09] [ 2.30228005e-09 -4.42306894e-09 2.63633102e-09] [-4.42306894e-09 -2.30228005e-09 2.63633102e-09] [ 4.42306894e-09 2.30228005e-09 2.63633102e-09] [ 2.30228005e-09 4.42306894e-09 -2.63633102e-09] [-2.30228005e-09 -4.42306894e-09 -2.63633102e-09] [ 4.42306894e-09 -2.30228005e-09 -2.63633102e-09] [-4.42306894e-09 2.30228005e-09 -2.63633102e-09] [ 5.24758551e-10 2.77193036e-09 -2.63598856e-09] [-5.24758551e-10 -2.77193036e-09 -2.63598856e-09] [-2.77193036e-09 5.24758551e-10 -2.63598856e-09] [ 2.77193036e-09 -5.24758551e-10 -2.63598856e-09] [-5.24758551e-10 2.77193036e-09 2.63598856e-09] [ 5.24758551e-10 -2.77193036e-09 2.63598856e-09] [ 2.77193036e-09 5.24758551e-10 2.63598856e-09] [-2.77193036e-09 -5.24758551e-10 2.63598856e-09] [-5.24758551e-10 -2.77193036e-09 2.63598856e-09] [ 5.24758551e-10 2.77193036e-09 2.63598856e-09] [ 2.77193036e-09 -5.24758551e-10 2.63598856e-09] [-2.77193036e-09 5.24758551e-10 2.63598856e-09] [ 5.24758551e-10 -2.77193036e-09 -2.63598856e-09] [-5.24758551e-10 2.77193036e-09 -2.63598856e-09] [-2.77193036e-09 -5.24758551e-10 -2.63598856e-09] [ 2.77193036e-09 5.24758551e-10 -2.63598856e-09] [ 4.61980464e-09 1.78086501e-09 1.80144224e-09] [-4.61980464e-09 -1.78086501e-09 1.80144224e-09] [-1.78086501e-09 4.61980464e-09 1.80144224e-09] [ 1.78086501e-09 -4.61980464e-09 1.80144224e-09] [-4.61980464e-09 1.78086501e-09 -1.80144224e-09] [ 4.61980464e-09 -1.78086501e-09 -1.80144224e-09] [ 1.78086501e-09 4.61980464e-09 -1.80144224e-09] [-1.78086501e-09 -4.61980464e-09 -1.80144224e-09] [-4.61980464e-09 -1.78086501e-09 -1.80144224e-09] [ 4.61980464e-09 1.78086501e-09 -1.80144224e-09] [ 1.78086501e-09 -4.61980464e-09 -1.80144224e-09] [-1.78086501e-09 4.61980464e-09 -1.80144224e-09] [ 4.61980464e-09 -1.78086501e-09 1.80144224e-09] [-4.61980464e-09 1.78086501e-09 1.80144224e-09] [-1.78086501e-09 -4.61980464e-09 1.80144224e-09] [ 1.78086501e-09 4.61980464e-09 1.80144224e-09]] stress = [-6.55519820e-11 -6.55519820e-11 2.36273264e-11 2.26105832e-27 -4.72389313e-33 -1.94455943e-49] energy per atom = -4.349040026197299 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0