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 09:50:02 -442.623451 4.850407 BFGS: 1 09:50:02 -448.908987 6.497277 BFGS: 2 09:50:02 -454.389647 3.038881 BFGS: 3 09:50:02 -456.071363 3.359622 BFGS: 4 09:50:02 -457.269385 2.612168 BFGS: 5 09:50:02 -458.345565 1.666664 BFGS: 6 09:50:03 -458.893682 0.625503 BFGS: 7 09:50:03 -459.154497 1.575793 BFGS: 8 09:50:03 -459.391848 0.965820 BFGS: 9 09:50:03 -459.627941 0.766369 BFGS: 10 09:50:03 -459.955622 1.297229 BFGS: 11 09:50:03 -460.090591 0.433663 BFGS: 12 09:50:03 -460.190523 0.388852 BFGS: 13 09:50:03 -460.242719 0.514717 BFGS: 14 09:50:03 -460.290535 0.346913 BFGS: 15 09:50:03 -460.313070 0.347695 BFGS: 16 09:50:03 -460.340304 0.345043 BFGS: 17 09:50:03 -460.362155 0.337088 BFGS: 18 09:50:04 -460.377904 0.326462 BFGS: 19 09:50:04 -460.389105 0.317254 BFGS: 20 09:50:04 -460.400738 0.308476 BFGS: 21 09:50:04 -460.413626 0.300536 BFGS: 22 09:50:05 -460.427044 0.294964 BFGS: 23 09:50:05 -460.440877 0.290645 BFGS: 24 09:50:06 -460.455346 0.286630 BFGS: 25 09:50:06 -460.470460 0.282406 BFGS: 26 09:50:06 -460.486029 0.277934 BFGS: 27 09:50:06 -460.501931 0.273214 BFGS: 28 09:50:06 -460.518043 0.268286 BFGS: 29 09:50:07 -460.534271 0.263178 BFGS: 30 09:50:07 -460.550534 0.257917 BFGS: 31 09:50:07 -460.566766 0.252525 BFGS: 32 09:50:07 -460.582911 0.247020 BFGS: 33 09:50:07 -460.598922 0.241416 BFGS: 34 09:50:07 -460.614760 0.235725 BFGS: 35 09:50:08 -460.630391 0.234088 BFGS: 36 09:50:08 -460.645788 0.236459 BFGS: 37 09:50:08 -460.660927 0.237621 BFGS: 38 09:50:08 -460.675790 0.237734 BFGS: 39 09:50:08 -460.690360 0.236932 BFGS: 40 09:50:08 -460.704623 0.235331 BFGS: 41 09:50:09 -460.718568 0.233027 BFGS: 42 09:50:09 -460.732185 0.230104 BFGS: 43 09:50:09 -460.745468 0.226634 BFGS: 44 09:50:09 -460.758411 0.222679 BFGS: 45 09:50:09 -460.771008 0.218293 BFGS: 46 09:50:09 -460.783256 0.213522 BFGS: 47 09:50:10 -460.795152 0.208406 BFGS: 48 09:50:10 -460.806695 0.202982 BFGS: 49 09:50:10 -460.817882 0.197281 BFGS: 50 09:50:10 -460.828714 0.191330 BFGS: 51 09:50:10 -460.839189 0.185153 BFGS: 52 09:50:10 -460.849309 0.178771 BFGS: 53 09:50:11 -460.859072 0.172204 BFGS: 54 09:50:11 -460.868481 0.165467 BFGS: 55 09:50:11 -460.877537 0.158577 BFGS: 56 09:50:11 -460.886239 0.151545 BFGS: 57 09:50:11 -460.894590 0.144383 BFGS: 58 09:50:11 -460.902591 0.137103 BFGS: 59 09:50:12 -460.910243 0.129713 BFGS: 60 09:50:12 -460.917547 0.122222 BFGS: 61 09:50:13 -460.924506 0.114637 BFGS: 62 09:50:13 -460.931120 0.106964 BFGS: 63 09:50:13 -460.937392 0.099210 BFGS: 64 09:50:14 -460.943322 0.091381 BFGS: 65 09:50:14 -460.948912 0.083479 BFGS: 66 09:50:14 -460.954164 0.075511 BFGS: 67 09:50:14 -460.959079 0.067480 BFGS: 68 09:50:14 -460.963659 0.059389 BFGS: 69 09:50:15 -460.967904 0.054065 BFGS: 70 09:50:15 -460.971814 0.055652 BFGS: 71 09:50:15 -460.975299 0.072344 BFGS: 72 09:50:15 -460.978833 0.061064 BFGS: 73 09:50:15 -460.981897 0.061065 BFGS: 74 09:50:16 -460.984855 0.057012 BFGS: 75 09:50:16 -460.987674 0.050068 BFGS: 76 09:50:16 -460.990412 0.037945 BFGS: 77 09:50:16 -460.992834 0.036340 BFGS: 78 09:50:17 -460.994313 0.041232 BFGS: 79 09:50:17 -460.995911 0.044189 BFGS: 80 09:50:17 -460.996610 0.028986 BFGS: 81 09:50:17 -460.996850 0.020351 BFGS: 82 09:50:18 -460.996956 0.018260 BFGS: 83 09:50:18 -460.997037 0.016531 BFGS: 84 09:50:18 -460.997098 0.015689 BFGS: 85 09:50:18 -460.997154 0.015560 BFGS: 86 09:50:19 -460.997210 0.015814 BFGS: 87 09:50:19 -460.997280 0.016011 BFGS: 88 09:50:19 -460.997383 0.015641 BFGS: 89 09:50:20 -460.997534 0.014021 BFGS: 90 09:50:20 -460.997714 0.010953 BFGS: 91 09:50:20 -460.997838 0.019253 BFGS: 92 09:50:20 -460.997920 0.011644 BFGS: 93 09:50:21 -460.997972 0.008084 BFGS: 94 09:50:21 -460.998048 0.019427 BFGS: 95 09:50:21 -460.998101 0.007531 BFGS: 96 09:50:21 -460.998134 0.006252 BFGS: 97 09:50:21 -460.998193 0.004459 BFGS: 98 09:50:22 -460.998208 0.003725 BFGS: 99 09:50:22 -460.998228 0.002098 BFGS: 100 09:50:22 -460.998233 0.001869 BFGS: 101 09:50:22 -460.998237 0.001484 BFGS: 102 09:50:23 -460.998239 0.001123 BFGS: 103 09:50:23 -460.998241 0.001359 BFGS: 104 09:50:23 -460.998242 0.001073 BFGS: 105 09:50:23 -460.998242 0.000568 BFGS: 106 09:50:23 -460.998242 0.000606 BFGS: 107 09:50:24 -460.998243 0.000553 BFGS: 108 09:50:24 -460.998243 0.000362 BFGS: 109 09:50:24 -460.998243 0.000176 BFGS: 110 09:50:24 -460.998243 0.000143 BFGS: 111 09:50:25 -460.998243 0.000092 BFGS: 112 09:50:25 -460.998243 0.000037 BFGS: 113 09:50:25 -460.998243 0.000027 BFGS: 114 09:50:25 -460.998243 0.000014 BFGS: 115 09:50:25 -460.998243 0.000004 BFGS: 116 09:50:26 -460.998243 0.000002 BFGS: 117 09:50:26 -460.998243 0.000002 BFGS: 118 09:50:26 -460.998243 0.000001 BFGS: 119 09:50:26 -460.998243 0.000000 BFGS: 120 09:50:26 -460.998243 0.000000 BFGS: 121 09:50:26 -460.998243 0.000000 BFGS: 122 09:50:27 -460.998243 0.000000 BFGS: 123 09:50:27 -460.998243 0.000000 BFGS: 124 09:50:27 -460.998243 0.000000 BFGS: 125 09:50:27 -460.998243 0.000000 BFGS: 126 09:50:27 -460.998243 0.000000 BFGS: 127 09:50:28 -460.998243 0.000000 BFGS: 128 09:50:28 -460.998243 0.000000 BFGS: 129 09:50:28 -460.998243 0.000000 Minimization converged after 129 steps. Maximum force component: 8.5467934327066e-09 eV/Angstrom Maximum stress component: 6.555324455812993e-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 = [[1.85474326e-33 0.00000000e+00 4.64311680e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.77634822e-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 0.00000000e+00 5.13807417e-02] [8.08597278e-01 1.97265787e-33 5.13807417e-02] [0.00000000e+00 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 0.00000000e+00 1.42080394e-01] [8.71349089e-01 1.32884753e-32 1.42080394e-01] [0.00000000e+00 3.80625865e-01 5.24145121e-01] [8.86314095e-33 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 0.00000000e+00 4.75854879e-01] [6.19374135e-01 0.00000000e+00 4.75854879e-01] [0.00000000e+00 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 5.02392575e-33 3.96302054e-01] [7.53778240e-01 5.34990566e-33 3.96302054e-01] [1.26742763e-32 3.74875515e-01 6.83521313e-01] [7.77090772e-33 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 0.00000000e+00 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([[10.043811772339096, 2.6627145552094934e-38, -1.277117541874332e-37], [1.96521683516577e-36, 10.043811772339078, 1.2319422111566292e-18], [7.050235754826721e-53, 3.0857369715748673e-18, 24.93980557306106]]) forces = [[ 1.73801730e-84 7.60692894e-50 6.14813675e-31] [ 1.73801730e-84 7.60692894e-50 6.14813675e-31] [-5.88047807e-31 4.19757069e-09 -7.62166077e-09] [-6.18997691e-31 -4.19757069e-09 -7.62166077e-09] [-4.19757069e-09 -9.43750967e-28 -7.62166077e-09] [ 4.19757069e-09 -9.42760571e-28 -7.62166077e-09] [ 8.21315330e-46 4.19757069e-09 7.62166077e-09] [ 9.90396306e-31 -4.19757069e-09 7.62166077e-09] [ 4.19757069e-09 9.43255769e-28 7.62166077e-09] [-4.19757069e-09 9.43255769e-28 7.62166077e-09] [ 4.95198153e-31 5.19936649e-09 3.13013227e-09] [-4.95198153e-31 -5.19936649e-09 3.13013227e-09] [-5.19936649e-09 3.87778285e-28 3.13013227e-09] [ 5.19936649e-09 3.87283087e-28 3.13013227e-09] [ 1.01733115e-45 5.19936649e-09 -3.13013227e-09] [-1.01733115e-45 -5.19936649e-09 -3.13013227e-09] [ 5.19936649e-09 -3.86292690e-28 -3.13013227e-09] [-5.19936649e-09 -3.88273483e-28 -3.13013227e-09] [ 3.71398615e-31 2.46190209e-09 -1.51645795e-09] [-3.71398615e-31 -2.46190209e-09 -1.51645795e-09] [-2.46190209e-09 -1.87627379e-28 -1.51645795e-09] [ 2.46190209e-09 -1.87627379e-28 -1.51645795e-09] [-9.90396306e-31 2.46190209e-09 1.51645795e-09] [-4.81706701e-46 -2.46190209e-09 1.51645795e-09] [ 2.46190209e-09 1.87627379e-28 1.51645795e-09] [-2.46190209e-09 1.87627379e-28 1.51645795e-09] [-9.52471895e-47 -4.86788443e-10 -2.04707026e-09] [-9.90396306e-31 4.86788443e-10 -2.04707026e-09] [ 4.86788443e-10 -2.53278654e-28 -2.04707026e-09] [-4.86788443e-10 -2.52783456e-28 -2.04707026e-09] [-9.52471895e-47 -4.86788443e-10 2.04707026e-09] [ 9.52471895e-47 4.86788443e-10 2.04707026e-09] [-4.86788443e-10 2.53340554e-28 2.04707026e-09] [ 4.86788443e-10 2.52624838e-28 2.04707026e-09] [-1.67230358e-45 -8.54679343e-09 -3.27471654e-09] [ 1.67230358e-45 8.54679343e-09 -3.27471654e-09] [ 8.54679343e-09 -4.11114499e-28 -3.27471654e-09] [-8.54679343e-09 -4.05172121e-28 -3.27471654e-09] [-1.67230358e-45 -8.54679343e-09 3.27471654e-09] [ 1.67230358e-45 8.54679343e-09 3.27471654e-09] [-8.54679343e-09 4.05172121e-28 3.27471654e-09] [ 8.54679343e-09 3.97248950e-28 3.27471654e-09] [-1.53368018e-09 -1.40545635e-09 -2.83453417e-09] [ 1.53368018e-09 1.40545635e-09 -2.83453417e-09] [ 1.40545635e-09 -1.53368018e-09 -2.83453417e-09] [-1.40545635e-09 1.53368018e-09 -2.83453417e-09] [ 1.53368018e-09 -1.40545635e-09 2.83453417e-09] [-1.53368018e-09 1.40545635e-09 2.83453417e-09] [-1.40545635e-09 -1.53368018e-09 2.83453417e-09] [ 1.40545635e-09 1.53368018e-09 2.83453417e-09] [ 1.53368018e-09 1.40545635e-09 2.83453417e-09] [-1.53368018e-09 -1.40545635e-09 2.83453417e-09] [-1.40545635e-09 1.53368018e-09 2.83453417e-09] [ 1.40545635e-09 -1.53368018e-09 2.83453417e-09] [-1.53368018e-09 1.40545635e-09 -2.83453417e-09] [ 1.53368018e-09 -1.40545635e-09 -2.83453417e-09] [ 1.40545635e-09 1.53368018e-09 -2.83453417e-09] [-1.40545635e-09 -1.53368018e-09 -2.83453417e-09] [ 2.30229161e-09 -4.42306652e-09 -2.63630288e-09] [-2.30229161e-09 4.42306652e-09 -2.63630288e-09] [ 4.42306652e-09 2.30229161e-09 -2.63630288e-09] [-4.42306652e-09 -2.30229161e-09 -2.63630288e-09] [-2.30229161e-09 -4.42306652e-09 2.63630288e-09] [ 2.30229161e-09 4.42306652e-09 2.63630288e-09] [-4.42306652e-09 2.30229161e-09 2.63630288e-09] [ 4.42306652e-09 -2.30229161e-09 2.63630288e-09] [-2.30229161e-09 4.42306652e-09 2.63630288e-09] [ 2.30229161e-09 -4.42306652e-09 2.63630288e-09] [-4.42306652e-09 -2.30229161e-09 2.63630288e-09] [ 4.42306652e-09 2.30229161e-09 2.63630288e-09] [ 2.30229161e-09 4.42306652e-09 -2.63630288e-09] [-2.30229161e-09 -4.42306652e-09 -2.63630288e-09] [ 4.42306652e-09 -2.30229161e-09 -2.63630288e-09] [-4.42306652e-09 2.30229161e-09 -2.63630288e-09] [ 5.24773439e-10 2.77190163e-09 -2.63601247e-09] [-5.24773439e-10 -2.77190163e-09 -2.63601247e-09] [-2.77190163e-09 5.24773439e-10 -2.63601247e-09] [ 2.77190163e-09 -5.24773439e-10 -2.63601247e-09] [-5.24773439e-10 2.77190163e-09 2.63601247e-09] [ 5.24773439e-10 -2.77190163e-09 2.63601247e-09] [ 2.77190163e-09 5.24773439e-10 2.63601247e-09] [-2.77190163e-09 -5.24773439e-10 2.63601247e-09] [-5.24773439e-10 -2.77190163e-09 2.63601247e-09] [ 5.24773439e-10 2.77190163e-09 2.63601247e-09] [ 2.77190163e-09 -5.24773439e-10 2.63601247e-09] [-2.77190163e-09 5.24773439e-10 2.63601247e-09] [ 5.24773439e-10 -2.77190163e-09 -2.63601247e-09] [-5.24773439e-10 2.77190163e-09 -2.63601247e-09] [-2.77190163e-09 -5.24773439e-10 -2.63601247e-09] [ 2.77190163e-09 5.24773439e-10 -2.63601247e-09] [ 4.61984204e-09 1.78083265e-09 1.80149818e-09] [-4.61984204e-09 -1.78083265e-09 1.80149818e-09] [-1.78083265e-09 4.61984204e-09 1.80149818e-09] [ 1.78083265e-09 -4.61984204e-09 1.80149818e-09] [-4.61984204e-09 1.78083265e-09 -1.80149818e-09] [ 4.61984204e-09 -1.78083265e-09 -1.80149818e-09] [ 1.78083265e-09 4.61984204e-09 -1.80149818e-09] [-1.78083265e-09 -4.61984204e-09 -1.80149818e-09] [-4.61984204e-09 -1.78083265e-09 -1.80149818e-09] [ 4.61984204e-09 1.78083265e-09 -1.80149818e-09] [ 1.78083265e-09 -4.61984204e-09 -1.80149818e-09] [-1.78083265e-09 4.61984204e-09 -1.80149818e-09] [ 4.61984204e-09 -1.78083265e-09 1.80149818e-09] [-4.61984204e-09 1.78083265e-09 1.80149818e-09] [-1.78083265e-09 -4.61984204e-09 1.80149818e-09] [ 1.78083265e-09 4.61984204e-09 1.80149818e-09]] stress = [-6.55532446e-11 -6.55532446e-11 2.36268597e-11 1.91106075e-28 -7.87315522e-34 5.42617193e-50] 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