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 17:25:44 -442.623451 4.8504 BFGS: 1 17:25:44 -448.908987 6.4973 BFGS: 2 17:25:44 -454.389647 3.0389 BFGS: 3 17:25:44 -456.071363 3.3596 BFGS: 4 17:25:45 -457.269385 2.6122 BFGS: 5 17:25:45 -458.345565 1.6667 BFGS: 6 17:25:46 -458.893682 0.6255 BFGS: 7 17:25:46 -459.154497 1.5758 BFGS: 8 17:25:46 -459.391848 0.9658 BFGS: 9 17:25:46 -459.627941 0.7664 BFGS: 10 17:25:46 -459.955622 1.2972 BFGS: 11 17:25:47 -460.090591 0.4337 BFGS: 12 17:25:47 -460.190523 0.3889 BFGS: 13 17:25:47 -460.242719 0.5147 BFGS: 14 17:25:47 -460.290535 0.3469 BFGS: 15 17:25:48 -460.313070 0.3477 BFGS: 16 17:25:48 -460.340304 0.3450 BFGS: 17 17:25:48 -460.362155 0.3371 BFGS: 18 17:25:48 -460.377904 0.3265 BFGS: 19 17:25:48 -460.389105 0.3173 BFGS: 20 17:25:49 -460.400738 0.3085 BFGS: 21 17:25:49 -460.413626 0.3005 BFGS: 22 17:25:49 -460.427044 0.2950 BFGS: 23 17:25:49 -460.440877 0.2906 BFGS: 24 17:25:49 -460.455346 0.2866 BFGS: 25 17:25:50 -460.470460 0.2824 BFGS: 26 17:25:50 -460.486029 0.2779 BFGS: 27 17:25:50 -460.501931 0.2732 BFGS: 28 17:25:50 -460.518043 0.2683 BFGS: 29 17:25:51 -460.534271 0.2632 BFGS: 30 17:25:51 -460.550534 0.2579 BFGS: 31 17:25:51 -460.566766 0.2525 BFGS: 32 17:25:51 -460.582911 0.2470 BFGS: 33 17:25:51 -460.598922 0.2414 BFGS: 34 17:25:51 -460.614760 0.2357 BFGS: 35 17:25:52 -460.630391 0.2341 BFGS: 36 17:25:52 -460.645788 0.2365 BFGS: 37 17:25:52 -460.660927 0.2376 BFGS: 38 17:25:52 -460.675790 0.2377 BFGS: 39 17:25:52 -460.690360 0.2369 BFGS: 40 17:25:52 -460.704623 0.2353 BFGS: 41 17:25:52 -460.718568 0.2330 BFGS: 42 17:25:53 -460.732185 0.2301 BFGS: 43 17:25:53 -460.745468 0.2266 BFGS: 44 17:25:53 -460.758411 0.2227 BFGS: 45 17:25:53 -460.771008 0.2183 BFGS: 46 17:25:53 -460.783256 0.2135 BFGS: 47 17:25:54 -460.795152 0.2084 BFGS: 48 17:25:54 -460.806695 0.2030 BFGS: 49 17:25:54 -460.817882 0.1973 BFGS: 50 17:25:54 -460.828714 0.1913 BFGS: 51 17:25:55 -460.839189 0.1852 BFGS: 52 17:25:55 -460.849309 0.1788 BFGS: 53 17:25:55 -460.859072 0.1722 BFGS: 54 17:25:56 -460.868481 0.1655 BFGS: 55 17:25:56 -460.877537 0.1586 BFGS: 56 17:25:56 -460.886239 0.1515 BFGS: 57 17:25:56 -460.894590 0.1444 BFGS: 58 17:25:57 -460.902591 0.1371 BFGS: 59 17:25:57 -460.910243 0.1297 BFGS: 60 17:25:57 -460.917547 0.1222 BFGS: 61 17:25:58 -460.924506 0.1146 BFGS: 62 17:25:58 -460.931120 0.1070 BFGS: 63 17:25:58 -460.937392 0.0992 BFGS: 64 17:25:58 -460.943322 0.0914 BFGS: 65 17:25:59 -460.948912 0.0835 BFGS: 66 17:25:59 -460.954164 0.0755 BFGS: 67 17:25:59 -460.959079 0.0675 BFGS: 68 17:26:00 -460.963659 0.0594 BFGS: 69 17:26:00 -460.967904 0.0541 BFGS: 70 17:26:00 -460.971814 0.0557 BFGS: 71 17:26:00 -460.975299 0.0723 BFGS: 72 17:26:01 -460.978833 0.0611 BFGS: 73 17:26:01 -460.981897 0.0611 BFGS: 74 17:26:02 -460.984855 0.0570 BFGS: 75 17:26:02 -460.987674 0.0501 BFGS: 76 17:26:02 -460.990412 0.0379 BFGS: 77 17:26:03 -460.992834 0.0363 BFGS: 78 17:26:03 -460.994313 0.0412 BFGS: 79 17:26:04 -460.995911 0.0442 BFGS: 80 17:26:04 -460.996610 0.0290 BFGS: 81 17:26:05 -460.996850 0.0204 BFGS: 82 17:26:05 -460.996956 0.0183 BFGS: 83 17:26:06 -460.997037 0.0165 BFGS: 84 17:26:06 -460.997098 0.0157 BFGS: 85 17:26:06 -460.997154 0.0156 BFGS: 86 17:26:07 -460.997210 0.0158 BFGS: 87 17:26:07 -460.997280 0.0160 BFGS: 88 17:26:08 -460.997383 0.0156 BFGS: 89 17:26:08 -460.997534 0.0140 BFGS: 90 17:26:09 -460.997714 0.0110 BFGS: 91 17:26:10 -460.997838 0.0193 BFGS: 92 17:26:10 -460.997920 0.0116 BFGS: 93 17:26:11 -460.997972 0.0081 BFGS: 94 17:26:11 -460.998048 0.0194 BFGS: 95 17:26:12 -460.998101 0.0075 BFGS: 96 17:26:12 -460.998134 0.0063 BFGS: 97 17:26:13 -460.998193 0.0045 BFGS: 98 17:26:13 -460.998208 0.0037 BFGS: 99 17:26:14 -460.998228 0.0021 BFGS: 100 17:26:14 -460.998233 0.0019 BFGS: 101 17:26:15 -460.998237 0.0015 BFGS: 102 17:26:15 -460.998239 0.0011 BFGS: 103 17:26:16 -460.998241 0.0014 BFGS: 104 17:26:16 -460.998242 0.0011 BFGS: 105 17:26:17 -460.998242 0.0006 BFGS: 106 17:26:17 -460.998242 0.0006 BFGS: 107 17:26:18 -460.998243 0.0006 BFGS: 108 17:26:19 -460.998243 0.0004 BFGS: 109 17:26:19 -460.998243 0.0002 BFGS: 110 17:26:20 -460.998243 0.0001 BFGS: 111 17:26:20 -460.998243 0.0001 BFGS: 112 17:26:21 -460.998243 0.0000 BFGS: 113 17:26:21 -460.998243 0.0000 BFGS: 114 17:26:22 -460.998243 0.0000 BFGS: 115 17:26:22 -460.998243 0.0000 BFGS: 116 17:26:22 -460.998243 0.0000 BFGS: 117 17:26:22 -460.998243 0.0000 BFGS: 118 17:26:22 -460.998243 0.0000 BFGS: 119 17:26:23 -460.998243 0.0000 BFGS: 120 17:26:23 -460.998243 0.0000 BFGS: 121 17:26:23 -460.998243 0.0000 BFGS: 122 17:26:23 -460.998243 0.0000 BFGS: 123 17:26:23 -460.998243 0.0000 BFGS: 124 17:26:23 -460.998243 0.0000 BFGS: 125 17:26:24 -460.998243 0.0000 BFGS: 126 17:26:24 -460.998243 0.0000 BFGS: 127 17:26:24 -460.998243 0.0000 BFGS: 128 17:26:24 -460.998243 0.0000 BFGS: 129 17:26:24 -460.998243 0.0000 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