element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:02:34 -434.074148 5.151169 BFGS: 1 15:02:34 -438.828725 5.627130 BFGS: 2 15:02:34 -444.576083 6.314068 BFGS: 3 15:02:35 -451.750757 7.059221 BFGS: 4 15:02:37 -460.665733 7.818722 BFGS: 5 15:02:38 -471.292635 8.465011 BFGS: 6 15:02:39 -482.895794 8.784253 BFGS: 7 15:02:39 -493.376422 8.549949 BFGS: 8 15:02:40 -500.297213 7.908052 BFGS: 9 15:02:41 -504.437380 7.253810 BFGS: 10 15:02:41 -507.272213 6.714484 BFGS: 11 15:02:42 -509.512335 6.270153 BFGS: 12 15:02:43 -511.447028 5.885166 BFGS: 13 15:02:43 -513.212502 5.532644 BFGS: 14 15:02:44 -514.880715 5.195243 BFGS: 15 15:02:45 -516.488356 4.862846 BFGS: 16 15:02:45 -518.050080 4.530429 BFGS: 17 15:02:46 -519.566900 4.196603 BFGS: 18 15:02:47 -521.032174 3.862657 BFGS: 19 15:02:48 -522.436188 3.531806 BFGS: 20 15:02:49 -523.769819 3.208427 BFGS: 21 15:02:49 -525.027142 2.897266 BFGS: 22 15:02:50 -526.206703 2.602676 BFGS: 23 15:02:51 -527.311445 2.328062 BFGS: 24 15:02:52 -528.347635 2.086340 BFGS: 25 15:02:54 -529.323390 2.085576 BFGS: 26 15:02:55 -530.247305 2.069973 BFGS: 27 15:02:55 -531.127470 2.042424 BFGS: 28 15:02:56 -531.970928 2.005448 BFGS: 29 15:02:57 -532.783477 1.961173 BFGS: 30 15:02:58 -533.569706 1.911351 BFGS: 31 15:02:59 -534.333126 1.857410 BFGS: 32 15:02:59 -535.076352 1.800499 BFGS: 33 15:03:00 -535.801279 1.741543 BFGS: 34 15:03:01 -536.509235 1.681281 BFGS: 35 15:03:02 -537.201111 1.620306 BFGS: 36 15:03:03 -537.877464 1.559091 BFGS: 37 15:03:04 -538.538605 1.503468 BFGS: 38 15:03:05 -539.184658 1.490555 BFGS: 39 15:03:05 -539.815623 1.473094 BFGS: 40 15:03:06 -540.431408 1.451640 BFGS: 41 15:03:06 -541.031869 1.426695 BFGS: 42 15:03:08 -541.616836 1.398718 BFGS: 43 15:03:09 -542.186131 1.368128 BFGS: 44 15:03:10 -542.739586 1.335304 BFGS: 45 15:03:10 -543.277055 1.300589 BFGS: 46 15:03:11 -543.798422 1.264295 BFGS: 47 15:03:12 -544.303606 1.226701 BFGS: 48 15:03:12 -544.792564 1.188058 BFGS: 49 15:03:13 -545.265295 1.148589 BFGS: 50 15:03:13 -545.721834 1.108496 BFGS: 51 15:03:14 -546.162258 1.067955 BFGS: 52 15:03:14 -546.586677 1.027121 BFGS: 53 15:03:16 -546.995236 0.986134 BFGS: 54 15:03:16 -547.388108 0.945114 BFGS: 55 15:03:17 -547.765493 0.904165 BFGS: 56 15:03:17 -548.127615 0.863381 BFGS: 57 15:03:18 -548.474718 0.822841 BFGS: 58 15:03:19 -548.807062 0.782613 BFGS: 59 15:03:19 -549.124921 0.742756 BFGS: 60 15:03:20 -549.428582 0.703322 BFGS: 61 15:03:20 -549.718339 0.664353 BFGS: 62 15:03:21 -549.994495 0.625886 BFGS: 63 15:03:21 -550.257357 0.587954 BFGS: 64 15:03:22 -550.507236 0.550581 BFGS: 65 15:03:23 -550.744447 0.513790 BFGS: 66 15:03:23 -550.969304 0.477600 BFGS: 67 15:03:24 -551.182124 0.454227 BFGS: 68 15:03:24 -551.383221 0.461154 BFGS: 69 15:03:25 -551.572911 0.467716 BFGS: 70 15:03:26 -551.751509 0.473890 BFGS: 71 15:03:26 -551.919326 0.479653 BFGS: 72 15:03:27 -552.076674 0.484986 BFGS: 73 15:03:28 -552.223866 0.489868 BFGS: 74 15:03:28 -552.361210 0.494281 BFGS: 75 15:03:29 -552.489018 0.498206 BFGS: 76 15:03:29 -552.607600 0.501625 BFGS: 77 15:03:30 -552.717267 0.504517 BFGS: 78 15:03:31 -552.818335 0.506863 BFGS: 79 15:03:31 -552.911121 0.508641 BFGS: 80 15:03:32 -552.995949 0.509825 BFGS: 81 15:03:32 -553.073149 0.510391 BFGS: 82 15:03:33 -553.143063 0.510308 BFGS: 83 15:03:33 -553.206043 0.509540 BFGS: 84 15:03:34 -553.262460 0.508049 BFGS: 85 15:03:34 -553.312707 0.505785 BFGS: 86 15:03:35 -553.357203 0.502693 BFGS: 87 15:03:36 -553.396405 0.498703 BFGS: 88 15:03:36 -553.430815 0.493732 BFGS: 89 15:03:37 -553.460995 0.487675 BFGS: 90 15:03:37 -553.487576 0.480406 BFGS: 91 15:03:38 -553.511277 0.471769 BFGS: 92 15:03:39 -553.532904 0.461577 BFGS: 93 15:03:40 -553.553350 0.449616 BFGS: 94 15:03:40 -553.573546 0.435653 BFGS: 95 15:03:41 -553.594410 0.419449 BFGS: 96 15:03:41 -553.616770 0.400772 BFGS: 97 15:03:42 -553.641326 0.379389 BFGS: 98 15:03:42 -553.668638 0.355052 BFGS: 99 15:03:43 -553.699139 0.327453 BFGS: 100 15:03:44 -553.733163 0.296182 BFGS: 101 15:03:44 -553.770945 0.260632 BFGS: 102 15:03:45 -553.812614 0.219854 BFGS: 103 15:03:46 -553.858113 0.181683 BFGS: 104 15:03:47 -553.906983 0.146647 BFGS: 105 15:03:47 -553.957284 0.091416 BFGS: 106 15:03:47 -553.986564 0.043094 BFGS: 107 15:03:48 -553.992998 0.042532 BFGS: 108 15:03:48 -553.998365 0.025414 BFGS: 109 15:03:49 -553.999977 0.004524 BFGS: 110 15:03:49 -554.000000 0.003148 BFGS: 111 15:03:50 -554.000014 0.002554 BFGS: 112 15:03:50 -554.000024 0.001391 BFGS: 113 15:03:51 -554.000029 0.000719 BFGS: 114 15:03:51 -554.000030 0.000379 BFGS: 115 15:03:51 -554.000030 0.000148 BFGS: 116 15:03:52 -554.000030 0.000043 BFGS: 117 15:03:52 -554.000030 0.000006 BFGS: 118 15:03:53 -554.000030 0.000000 BFGS: 119 15:03:53 -554.000030 0.000000 BFGS: 120 15:03:54 -554.000030 0.000000 Minimization converged after 120 steps. Maximum force component: 7.630290438206414e-10 eV/Angstrom Maximum stress component: 3.1647369933671413e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 1.09540444e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.83573062e-33] [5.00000000e-01 7.35434032e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.04631324e-01 9.04631324e-01 9.04631324e-01] [9.53686759e-02 5.95368676e-01 4.04631324e-01] [5.95368676e-01 4.04631324e-01 9.53686759e-02] [4.04631324e-01 9.53686759e-02 5.95368676e-01] [6.54631324e-01 1.54631324e-01 8.45368676e-01] [3.45368676e-01 3.45368676e-01 3.45368676e-01] [1.54631324e-01 8.45368676e-01 6.54631324e-01] [8.45368676e-01 6.54631324e-01 1.54631324e-01] [1.54631324e-01 6.54631324e-01 8.45368676e-01] [6.54631324e-01 8.45368676e-01 1.54631324e-01] [8.45368676e-01 1.54631324e-01 6.54631324e-01] [5.95368676e-01 9.53686759e-02 4.04631324e-01] [9.53686759e-02 4.04631324e-01 5.95368676e-01] [4.04631324e-01 5.95368676e-01 9.53686759e-02] [9.04631324e-01 4.04631324e-01 4.04631324e-01] [9.53686759e-02 9.53686759e-02 9.04631324e-01] [5.95368676e-01 9.04631324e-01 5.95368676e-01] [6.54631324e-01 6.54631324e-01 3.45368676e-01] [3.45368676e-01 8.45368676e-01 8.45368676e-01] [1.54631324e-01 3.45368676e-01 1.54631324e-01] [1.54631324e-01 1.54631324e-01 3.45368676e-01] [6.54631324e-01 3.45368676e-01 6.54631324e-01] [5.95368676e-01 5.95368676e-01 9.04631324e-01] [9.53686759e-02 9.04631324e-01 9.53686759e-02] [4.04631324e-01 9.04631324e-01 4.04631324e-01] [9.04631324e-01 9.53686759e-02 9.53686759e-02] [8.45368676e-01 3.45368676e-01 8.45368676e-01] [3.45368676e-01 6.54631324e-01 6.54631324e-01] [3.45368676e-01 1.54631324e-01 1.54631324e-01] [9.04631324e-01 5.95368676e-01 5.95368676e-01] [4.04631324e-01 4.04631324e-01 9.04631324e-01] [8.45368676e-01 8.45368676e-01 3.45368676e-01] [4.37359995e-01 4.37359995e-01 2.61344431e-01] [5.62640005e-01 6.26400047e-02 7.61344431e-01] [6.26400047e-02 9.37359995e-01 7.38655569e-01] [9.37359995e-01 5.62640005e-01 2.38655569e-01] [2.61344431e-01 4.37359995e-01 4.37359995e-01] [7.61344431e-01 5.62640005e-01 6.26400047e-02] [7.38655569e-01 6.26400047e-02 9.37359995e-01] [2.38655569e-01 9.37359995e-01 5.62640005e-01] [4.37359995e-01 2.61344431e-01 4.37359995e-01] [6.26400047e-02 7.61344431e-01 5.62640005e-01] [9.37359995e-01 7.38655569e-01 6.26400047e-02] [5.62640005e-01 2.38655569e-01 9.37359995e-01] [1.87359995e-01 6.87359995e-01 4.88655569e-01] [8.12640005e-01 8.12640005e-01 9.88655569e-01] [6.87359995e-01 3.12640005e-01 1.13444312e-02] [3.12640005e-01 1.87359995e-01 5.11344431e-01] [1.87359995e-01 5.11344431e-01 3.12640005e-01] [3.12640005e-01 1.13444312e-02 6.87359995e-01] [8.12640005e-01 9.88655569e-01 8.12640005e-01] [6.87359995e-01 4.88655569e-01 1.87359995e-01] [1.13444312e-02 6.87359995e-01 3.12640005e-01] [5.11344431e-01 3.12640005e-01 1.87359995e-01] [4.88655569e-01 1.87359995e-01 6.87359995e-01] [9.88655569e-01 8.12640005e-01 8.12640005e-01] [6.87359995e-01 1.87359995e-01 4.88655569e-01] [1.87359995e-01 3.12640005e-01 5.11344431e-01] [3.12640005e-01 6.87359995e-01 1.13444312e-02] [4.88655569e-01 6.87359995e-01 1.87359995e-01] [5.11344431e-01 1.87359995e-01 3.12640005e-01] [1.13444312e-02 3.12640005e-01 6.87359995e-01] [1.87359995e-01 4.88655569e-01 6.87359995e-01] [3.12640005e-01 5.11344431e-01 1.87359995e-01] [6.87359995e-01 1.13444312e-02 3.12640005e-01] [6.26400047e-02 5.62640005e-01 7.61344431e-01] [5.62640005e-01 9.37359995e-01 2.38655569e-01] [9.37359995e-01 6.26400047e-02 7.38655569e-01] [6.26400047e-02 7.38655569e-01 9.37359995e-01] [9.37359995e-01 2.38655569e-01 5.62640005e-01] [5.62640005e-01 7.61344431e-01 6.26400047e-02] [2.38655569e-01 5.62640005e-01 9.37359995e-01] [7.38655569e-01 9.37359995e-01 6.26400047e-02] [7.61344431e-01 6.26400047e-02 5.62640005e-01] [4.37359995e-01 9.37359995e-01 7.61344431e-01] [5.62640005e-01 5.62640005e-01 2.61344431e-01] [6.26400047e-02 4.37359995e-01 2.38655569e-01] [2.61344431e-01 9.37359995e-01 9.37359995e-01] [7.38655569e-01 5.62640005e-01 4.37359995e-01] [2.38655569e-01 4.37359995e-01 6.26400047e-02] [4.37359995e-01 7.61344431e-01 9.37359995e-01] [6.26400047e-02 2.61344431e-01 6.26400047e-02] [5.62640005e-01 7.38655569e-01 4.37359995e-01] [1.87359995e-01 1.87359995e-01 9.88655569e-01] [8.12640005e-01 3.12640005e-01 4.88655569e-01] [6.87359995e-01 8.12640005e-01 5.11344431e-01] [1.87359995e-01 1.13444312e-02 8.12640005e-01] [8.12640005e-01 4.88655569e-01 3.12640005e-01] [6.87359995e-01 9.88655569e-01 6.87359995e-01] [1.13444312e-02 1.87359995e-01 8.12640005e-01] [5.11344431e-01 8.12640005e-01 6.87359995e-01] [9.88655569e-01 3.12640005e-01 3.12640005e-01] [6.87359995e-01 6.87359995e-01 9.88655569e-01] [1.87359995e-01 8.12640005e-01 1.13444312e-02] [5.11344431e-01 6.87359995e-01 8.12640005e-01] [1.13444312e-02 8.12640005e-01 1.87359995e-01] [1.87359995e-01 9.88655569e-01 1.87359995e-01] [6.87359995e-01 5.11344431e-01 8.12640005e-01] [6.26400047e-02 6.26400047e-02 2.61344431e-01] [5.62640005e-01 4.37359995e-01 7.38655569e-01] [6.26400047e-02 2.38655569e-01 4.37359995e-01] [5.62640005e-01 2.61344431e-01 5.62640005e-01] [2.38655569e-01 6.26400047e-02 4.37359995e-01] [7.38655569e-01 4.37359995e-01 5.62640005e-01] [9.37359995e-01 4.37359995e-01 7.61344431e-01] [4.37359995e-01 5.62640005e-01 7.38655569e-01] [7.61344431e-01 4.37359995e-01 9.37359995e-01] [2.61344431e-01 5.62640005e-01 5.62640005e-01] [9.37359995e-01 2.61344431e-01 9.37359995e-01] [4.37359995e-01 7.38655569e-01 5.62640005e-01] [3.12640005e-01 8.12640005e-01 4.88655569e-01] [8.12640005e-01 1.87359995e-01 1.13444312e-02] [8.12640005e-01 1.13444312e-02 1.87359995e-01] [3.12640005e-01 9.88655569e-01 3.12640005e-01] [9.88655569e-01 1.87359995e-01 1.87359995e-01] [4.88655569e-01 8.12640005e-01 3.12640005e-01] [8.12640005e-01 6.87359995e-01 5.11344431e-01] [9.88655569e-01 6.87359995e-01 6.87359995e-01] [8.12640005e-01 5.11344431e-01 6.87359995e-01] [4.37359995e-01 6.26400047e-02 2.38655569e-01] [4.37359995e-01 2.38655569e-01 6.26400047e-02] [2.61344431e-01 6.26400047e-02 6.26400047e-02] [9.37359995e-01 9.37359995e-01 2.61344431e-01] [7.61344431e-01 9.37359995e-01 4.37359995e-01] [9.37359995e-01 7.61344431e-01 4.37359995e-01] [3.12640005e-01 3.12640005e-01 9.88655569e-01] [3.12640005e-01 4.88655569e-01 8.12640005e-01] [4.88655569e-01 3.12640005e-01 8.12640005e-01]] cellpar = Cell([[15.293595868197022, -6.205523456787735e-34, -2.3727142659240212e-32], [-1.246168162924166e-31, 15.293595868197022, 1.5312943594886964e-17], [3.020433123025257e-32, 1.531294359488693e-17, 15.293595868197022]]) forces = [[-2.67053174e-31 -1.09963072e-31 -1.10102185e-49] [ 8.79704575e-31 9.42540616e-31 -4.39852287e-31] [-4.71270308e-31 -1.63373707e-30 -4.39852287e-31] [ 5.02688328e-31 -6.44069421e-31 -3.14180205e-31] [-3.14180205e-31 -6.91196451e-31 3.45598226e-31] [ 6.28360410e-31 -3.14180205e-31 1.88508123e-31] [-1.31955686e-30 2.51344164e-31 1.00537666e-30] [ 1.13104874e-30 -6.28360410e-32 -3.45598226e-31] [-7.63029044e-10 -7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 -7.63029044e-10 7.63029044e-10] [-7.63029044e-10 7.63029044e-10 7.63029044e-10] [-7.63029044e-10 -7.63029044e-10 7.63029044e-10] [ 7.63029044e-10 7.63029044e-10 7.63029044e-10] [-7.63029044e-10 7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 -7.63029044e-10 -7.63029044e-10] [-7.63029044e-10 -7.63029044e-10 7.63029044e-10] [-7.63029044e-10 7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 -7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 -7.63029044e-10 7.63029044e-10] [-7.63029044e-10 7.63029044e-10 7.63029044e-10] [-7.63029044e-10 -7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 -7.63029044e-10 7.63029044e-10] [-7.63029044e-10 -7.63029044e-10 7.63029044e-10] [ 7.63029044e-10 7.63029044e-10 7.63029044e-10] [-7.63029044e-10 7.63029044e-10 -7.63029044e-10] [-7.63029044e-10 -7.63029044e-10 7.63029044e-10] [-7.63029044e-10 7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 -7.63029044e-10 7.63029044e-10] [-7.63029044e-10 -7.63029044e-10 -7.63029044e-10] [-7.63029044e-10 7.63029044e-10 7.63029044e-10] [ 7.63029044e-10 7.63029044e-10 7.63029044e-10] [ 7.63029044e-10 -7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 -7.63029044e-10 -7.63029044e-10] [-7.63029044e-10 7.63029044e-10 7.63029044e-10] [-7.63029044e-10 -7.63029044e-10 -7.63029044e-10] [ 7.63029044e-10 7.63029044e-10 7.63029044e-10] [-1.43017146e-10 -1.43017146e-10 7.11751398e-10] [ 1.43017146e-10 1.43017146e-10 7.11751398e-10] [ 1.43017146e-10 -1.43017146e-10 -7.11751398e-10] [-1.43017146e-10 1.43017146e-10 -7.11751398e-10] [ 7.11751398e-10 -1.43017146e-10 -1.43017146e-10] [ 7.11751398e-10 1.43017146e-10 1.43017146e-10] [-7.11751398e-10 1.43017146e-10 -1.43017146e-10] [-7.11751398e-10 -1.43017146e-10 1.43017146e-10] [-1.43017146e-10 7.11751398e-10 -1.43017146e-10] [ 1.43017146e-10 7.11751398e-10 1.43017146e-10] [-1.43017146e-10 -7.11751398e-10 1.43017146e-10] [ 1.43017146e-10 -7.11751398e-10 -1.43017146e-10] [-1.43017146e-10 -1.43017146e-10 -7.11751398e-10] [ 1.43017146e-10 1.43017146e-10 -7.11751398e-10] [-1.43017146e-10 1.43017146e-10 7.11751398e-10] [ 1.43017146e-10 -1.43017146e-10 7.11751398e-10] [-1.43017146e-10 7.11751398e-10 1.43017146e-10] [ 1.43017146e-10 7.11751398e-10 -1.43017146e-10] [ 1.43017146e-10 -7.11751398e-10 1.43017146e-10] [-1.43017146e-10 -7.11751398e-10 -1.43017146e-10] [ 7.11751398e-10 -1.43017146e-10 1.43017146e-10] [ 7.11751398e-10 1.43017146e-10 -1.43017146e-10] [-7.11751398e-10 -1.43017146e-10 -1.43017146e-10] [-7.11751398e-10 1.43017146e-10 1.43017146e-10] [-1.43017146e-10 -1.43017146e-10 -7.11751398e-10] [-1.43017146e-10 1.43017146e-10 7.11751398e-10] [ 1.43017146e-10 -1.43017146e-10 7.11751398e-10] [-7.11751398e-10 -1.43017146e-10 -1.43017146e-10] [ 7.11751398e-10 -1.43017146e-10 1.43017146e-10] [ 7.11751398e-10 1.43017146e-10 -1.43017146e-10] [-1.43017146e-10 -7.11751398e-10 -1.43017146e-10] [ 1.43017146e-10 7.11751398e-10 -1.43017146e-10] [-1.43017146e-10 7.11751398e-10 1.43017146e-10] [ 1.43017146e-10 1.43017146e-10 7.11751398e-10] [ 1.43017146e-10 -1.43017146e-10 -7.11751398e-10] [-1.43017146e-10 1.43017146e-10 -7.11751398e-10] [ 1.43017146e-10 -7.11751398e-10 -1.43017146e-10] [-1.43017146e-10 -7.11751398e-10 1.43017146e-10] [ 1.43017146e-10 7.11751398e-10 1.43017146e-10] [-7.11751398e-10 1.43017146e-10 -1.43017146e-10] [-7.11751398e-10 -1.43017146e-10 1.43017146e-10] [ 7.11751398e-10 1.43017146e-10 1.43017146e-10] [-1.43017146e-10 -1.43017146e-10 7.11751398e-10] [ 1.43017146e-10 1.43017146e-10 7.11751398e-10] [ 1.43017146e-10 -1.43017146e-10 -7.11751398e-10] [ 7.11751398e-10 -1.43017146e-10 -1.43017146e-10] [-7.11751398e-10 1.43017146e-10 -1.43017146e-10] [-7.11751398e-10 -1.43017146e-10 1.43017146e-10] [-1.43017146e-10 7.11751398e-10 -1.43017146e-10] [ 1.43017146e-10 7.11751398e-10 1.43017146e-10] [ 1.43017146e-10 -7.11751398e-10 -1.43017146e-10] [-1.43017146e-10 -1.43017146e-10 -7.11751398e-10] [ 1.43017146e-10 1.43017146e-10 -7.11751398e-10] [-1.43017146e-10 1.43017146e-10 7.11751398e-10] [-1.43017146e-10 7.11751398e-10 1.43017146e-10] [ 1.43017146e-10 -7.11751398e-10 1.43017146e-10] [-1.43017146e-10 -7.11751398e-10 -1.43017146e-10] [ 7.11751398e-10 -1.43017146e-10 1.43017146e-10] [ 7.11751398e-10 1.43017146e-10 -1.43017146e-10] [-7.11751398e-10 1.43017146e-10 1.43017146e-10] [-1.43017146e-10 -1.43017146e-10 -7.11751398e-10] [-1.43017146e-10 1.43017146e-10 7.11751398e-10] [ 7.11751398e-10 -1.43017146e-10 1.43017146e-10] [ 7.11751398e-10 1.43017146e-10 -1.43017146e-10] [-1.43017146e-10 -7.11751398e-10 -1.43017146e-10] [-1.43017146e-10 7.11751398e-10 1.43017146e-10] [ 1.43017146e-10 1.43017146e-10 7.11751398e-10] [ 1.43017146e-10 -1.43017146e-10 -7.11751398e-10] [ 1.43017146e-10 -7.11751398e-10 -1.43017146e-10] [ 1.43017146e-10 7.11751398e-10 1.43017146e-10] [-7.11751398e-10 1.43017146e-10 -1.43017146e-10] [-7.11751398e-10 -1.43017146e-10 1.43017146e-10] [-1.43017146e-10 -1.43017146e-10 7.11751398e-10] [-1.43017146e-10 1.43017146e-10 -7.11751398e-10] [ 7.11751398e-10 -1.43017146e-10 -1.43017146e-10] [ 7.11751398e-10 1.43017146e-10 1.43017146e-10] [-1.43017146e-10 7.11751398e-10 -1.43017146e-10] [-1.43017146e-10 -7.11751398e-10 1.43017146e-10] [ 1.43017146e-10 1.43017146e-10 -7.11751398e-10] [ 1.43017146e-10 -1.43017146e-10 7.11751398e-10] [ 1.43017146e-10 7.11751398e-10 -1.43017146e-10] [ 1.43017146e-10 -7.11751398e-10 1.43017146e-10] [-7.11751398e-10 -1.43017146e-10 -1.43017146e-10] [-7.11751398e-10 1.43017146e-10 1.43017146e-10] [ 1.43017146e-10 -1.43017146e-10 7.11751398e-10] [-7.11751398e-10 -1.43017146e-10 -1.43017146e-10] [ 1.43017146e-10 7.11751398e-10 -1.43017146e-10] [-1.43017146e-10 1.43017146e-10 -7.11751398e-10] [-1.43017146e-10 -7.11751398e-10 1.43017146e-10] [ 7.11751398e-10 1.43017146e-10 1.43017146e-10] [-1.43017146e-10 -1.43017146e-10 7.11751398e-10] [ 7.11751398e-10 -1.43017146e-10 -1.43017146e-10] [-1.43017146e-10 7.11751398e-10 -1.43017146e-10] [ 1.43017146e-10 1.43017146e-10 -7.11751398e-10] [ 1.43017146e-10 -7.11751398e-10 1.43017146e-10] [-7.11751398e-10 1.43017146e-10 1.43017146e-10]] stress = [-3.16473699e-11 -3.16473699e-11 -3.16473699e-11 -1.52379037e-28 1.78009731e-59 3.60300939e-59] energy per atom = -4.073529631548601 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0