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 18:06:57 -434.074148 5.151169 BFGS: 1 18:06:58 -438.828725 5.627130 BFGS: 2 18:06:59 -444.576083 6.314068 BFGS: 3 18:07:01 -451.750757 7.059221 BFGS: 4 18:07:03 -460.665733 7.818722 BFGS: 5 18:07:04 -471.292635 8.465011 BFGS: 6 18:07:05 -482.895794 8.784253 BFGS: 7 18:07:08 -493.376422 8.549949 BFGS: 8 18:07:10 -500.297213 7.908052 BFGS: 9 18:07:12 -504.437380 7.253810 BFGS: 10 18:07:14 -507.272213 6.714484 BFGS: 11 18:07:17 -509.512335 6.270153 BFGS: 12 18:07:19 -511.447028 5.885166 BFGS: 13 18:07:20 -513.212502 5.532644 BFGS: 14 18:07:21 -514.880715 5.195243 BFGS: 15 18:07:23 -516.488356 4.862846 BFGS: 16 18:07:24 -518.050080 4.530429 BFGS: 17 18:07:26 -519.566900 4.196603 BFGS: 18 18:07:27 -521.032174 3.862657 BFGS: 19 18:07:29 -522.436188 3.531806 BFGS: 20 18:07:31 -523.769819 3.208427 BFGS: 21 18:07:33 -525.027142 2.897266 BFGS: 22 18:07:34 -526.206703 2.602676 BFGS: 23 18:07:35 -527.311445 2.328062 BFGS: 24 18:07:35 -528.347635 2.086340 BFGS: 25 18:07:36 -529.323390 2.085576 BFGS: 26 18:07:37 -530.247305 2.069973 BFGS: 27 18:07:39 -531.127470 2.042424 BFGS: 28 18:07:40 -531.970928 2.005448 BFGS: 29 18:07:41 -532.783477 1.961173 BFGS: 30 18:07:42 -533.569706 1.911351 BFGS: 31 18:07:44 -534.333126 1.857410 BFGS: 32 18:07:45 -535.076352 1.800499 BFGS: 33 18:07:46 -535.801279 1.741543 BFGS: 34 18:07:48 -536.509235 1.681281 BFGS: 35 18:07:49 -537.201111 1.620306 BFGS: 36 18:07:50 -537.877464 1.559091 BFGS: 37 18:07:50 -538.538605 1.503468 BFGS: 38 18:07:51 -539.184658 1.490555 BFGS: 39 18:07:51 -539.815623 1.473094 BFGS: 40 18:07:52 -540.431408 1.451640 BFGS: 41 18:07:53 -541.031869 1.426695 BFGS: 42 18:07:55 -541.616836 1.398718 BFGS: 43 18:07:56 -542.186131 1.368128 BFGS: 44 18:07:57 -542.739586 1.335304 BFGS: 45 18:07:58 -543.277055 1.300589 BFGS: 46 18:08:00 -543.798422 1.264295 BFGS: 47 18:08:01 -544.303606 1.226701 BFGS: 48 18:08:02 -544.792564 1.188058 BFGS: 49 18:08:03 -545.265295 1.148589 BFGS: 50 18:08:04 -545.721834 1.108496 BFGS: 51 18:08:05 -546.162258 1.067955 BFGS: 52 18:08:06 -546.586677 1.027121 BFGS: 53 18:08:07 -546.995236 0.986134 BFGS: 54 18:08:07 -547.388108 0.945114 BFGS: 55 18:08:08 -547.765493 0.904165 BFGS: 56 18:08:09 -548.127615 0.863381 BFGS: 57 18:08:09 -548.474718 0.822841 BFGS: 58 18:08:10 -548.807062 0.782613 BFGS: 59 18:08:11 -549.124921 0.742756 BFGS: 60 18:08:12 -549.428582 0.703322 BFGS: 61 18:08:14 -549.718339 0.664353 BFGS: 62 18:08:16 -549.994495 0.625886 BFGS: 63 18:08:17 -550.257357 0.587954 BFGS: 64 18:08:18 -550.507236 0.550581 BFGS: 65 18:08:20 -550.744447 0.513790 BFGS: 66 18:08:21 -550.969304 0.477600 BFGS: 67 18:08:22 -551.182124 0.454227 BFGS: 68 18:08:22 -551.383221 0.461154 BFGS: 69 18:08:23 -551.572911 0.467716 BFGS: 70 18:08:24 -551.751509 0.473890 BFGS: 71 18:08:25 -551.919326 0.479653 BFGS: 72 18:08:27 -552.076674 0.484986 BFGS: 73 18:08:29 -552.223866 0.489868 BFGS: 74 18:08:31 -552.361210 0.494281 BFGS: 75 18:08:32 -552.489018 0.498206 BFGS: 76 18:08:33 -552.607600 0.501625 BFGS: 77 18:08:34 -552.717267 0.504517 BFGS: 78 18:08:35 -552.818335 0.506863 BFGS: 79 18:08:36 -552.911121 0.508641 BFGS: 80 18:08:37 -552.995949 0.509825 BFGS: 81 18:08:38 -553.073149 0.510391 BFGS: 82 18:08:38 -553.143063 0.510308 BFGS: 83 18:08:39 -553.206043 0.509540 BFGS: 84 18:08:40 -553.262460 0.508049 BFGS: 85 18:08:41 -553.312707 0.505785 BFGS: 86 18:08:42 -553.357203 0.502693 BFGS: 87 18:08:43 -553.396405 0.498703 BFGS: 88 18:08:44 -553.430815 0.493732 BFGS: 89 18:08:45 -553.460995 0.487675 BFGS: 90 18:08:47 -553.487576 0.480406 BFGS: 91 18:08:48 -553.511277 0.471769 BFGS: 92 18:08:51 -553.532904 0.461577 BFGS: 93 18:08:53 -553.553350 0.449616 BFGS: 94 18:08:56 -553.573546 0.435653 BFGS: 95 18:08:58 -553.594410 0.419449 BFGS: 96 18:08:59 -553.616770 0.400772 BFGS: 97 18:09:00 -553.641326 0.379389 BFGS: 98 18:09:01 -553.668638 0.355052 BFGS: 99 18:09:02 -553.699139 0.327453 BFGS: 100 18:09:03 -553.733163 0.296182 BFGS: 101 18:09:04 -553.770945 0.260632 BFGS: 102 18:09:05 -553.812614 0.219854 BFGS: 103 18:09:06 -553.858113 0.181683 BFGS: 104 18:09:07 -553.906983 0.146647 BFGS: 105 18:09:08 -553.957284 0.091416 BFGS: 106 18:09:09 -553.986564 0.043094 BFGS: 107 18:09:10 -553.992998 0.042532 BFGS: 108 18:09:10 -553.998365 0.025414 BFGS: 109 18:09:11 -553.999977 0.004524 BFGS: 110 18:09:12 -554.000000 0.003148 BFGS: 111 18:09:14 -554.000014 0.002554 BFGS: 112 18:09:14 -554.000024 0.001391 BFGS: 113 18:09:16 -554.000029 0.000719 BFGS: 114 18:09:17 -554.000030 0.000379 BFGS: 115 18:09:18 -554.000030 0.000148 BFGS: 116 18:09:19 -554.000030 0.000043 BFGS: 117 18:09:20 -554.000030 0.000006 BFGS: 118 18:09:22 -554.000030 0.000000 BFGS: 119 18:09:22 -554.000030 0.000000 BFGS: 120 18:09:23 -554.000030 0.000000 Minimization converged after 120 steps. Maximum force component: 7.63020400904253e-10 eV/Angstrom Maximum stress component: 3.164364117558611e-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 0.00000000e+00 1.07433836e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.88210100e-33] [5.00000000e-01 8.94736096e-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([[15.293595868197025, 1.4222848202928704e-35, 4.042706177853584e-33], [-1.9272144044396865e-32, 15.293595868197025, -8.194619614188914e-19], [-3.8494020780946266e-33, -8.19461961418896e-19, 15.293595868197025]]) forces = [[ 5.26251844e-31 -1.57090103e-30 3.77016246e-31] [-5.49815359e-32 -2.51344164e-31 3.73088994e-31] [ 1.38239290e-30 -1.00537666e-30 5.38701254e-50] [-3.77016246e-31 2.16784342e-30 1.49235597e-31] [ 8.48286554e-31 -4.39852287e-31 3.84870751e-31] [ 1.90471749e-31 1.06821270e-30 6.91196451e-31] [ 5.38033601e-31 -1.79082717e-30 6.83341946e-31] [ 6.28360410e-31 7.54032493e-31 5.65524369e-31] [-7.63020401e-10 -7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 -7.63020401e-10 7.63020401e-10] [-7.63020401e-10 7.63020401e-10 7.63020401e-10] [-7.63020401e-10 -7.63020401e-10 7.63020401e-10] [ 7.63020401e-10 7.63020401e-10 7.63020401e-10] [-7.63020401e-10 7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 -7.63020401e-10 -7.63020401e-10] [-7.63020401e-10 -7.63020401e-10 7.63020401e-10] [-7.63020401e-10 7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 -7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 -7.63020401e-10 7.63020401e-10] [-7.63020401e-10 7.63020401e-10 7.63020401e-10] [-7.63020401e-10 -7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 -7.63020401e-10 7.63020401e-10] [-7.63020401e-10 -7.63020401e-10 7.63020401e-10] [ 7.63020401e-10 7.63020401e-10 7.63020401e-10] [-7.63020401e-10 7.63020401e-10 -7.63020401e-10] [-7.63020401e-10 -7.63020401e-10 7.63020401e-10] [-7.63020401e-10 7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 -7.63020401e-10 7.63020401e-10] [-7.63020401e-10 -7.63020401e-10 -7.63020401e-10] [-7.63020401e-10 7.63020401e-10 7.63020401e-10] [ 7.63020401e-10 7.63020401e-10 7.63020401e-10] [ 7.63020401e-10 -7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 -7.63020401e-10 -7.63020401e-10] [-7.63020401e-10 7.63020401e-10 7.63020401e-10] [-7.63020401e-10 -7.63020401e-10 -7.63020401e-10] [ 7.63020401e-10 7.63020401e-10 7.63020401e-10] [-1.42986629e-10 -1.42986629e-10 7.11669199e-10] [ 1.42986629e-10 1.42986629e-10 7.11669199e-10] [ 1.42986629e-10 -1.42986629e-10 -7.11669199e-10] [-1.42986629e-10 1.42986629e-10 -7.11669199e-10] [ 7.11669199e-10 -1.42986629e-10 -1.42986629e-10] [ 7.11669199e-10 1.42986629e-10 1.42986629e-10] [-7.11669199e-10 1.42986629e-10 -1.42986629e-10] [-7.11669199e-10 -1.42986629e-10 1.42986629e-10] [-1.42986629e-10 7.11669199e-10 -1.42986629e-10] [ 1.42986629e-10 7.11669199e-10 1.42986629e-10] [-1.42986629e-10 -7.11669199e-10 1.42986629e-10] [ 1.42986629e-10 -7.11669199e-10 -1.42986629e-10] [-1.42986629e-10 -1.42986629e-10 -7.11669199e-10] [ 1.42986629e-10 1.42986629e-10 -7.11669199e-10] [-1.42986629e-10 1.42986629e-10 7.11669199e-10] [ 1.42986629e-10 -1.42986629e-10 7.11669199e-10] [-1.42986629e-10 7.11669199e-10 1.42986629e-10] [ 1.42986629e-10 7.11669199e-10 -1.42986629e-10] [ 1.42986629e-10 -7.11669199e-10 1.42986629e-10] [-1.42986629e-10 -7.11669199e-10 -1.42986629e-10] [ 7.11669199e-10 -1.42986629e-10 1.42986629e-10] [ 7.11669199e-10 1.42986629e-10 -1.42986629e-10] [-7.11669199e-10 -1.42986629e-10 -1.42986629e-10] [-7.11669199e-10 1.42986629e-10 1.42986629e-10] [-1.42986629e-10 -1.42986629e-10 -7.11669199e-10] [-1.42986629e-10 1.42986629e-10 7.11669199e-10] [ 1.42986629e-10 -1.42986629e-10 7.11669199e-10] [-7.11669199e-10 -1.42986629e-10 -1.42986629e-10] [ 7.11669199e-10 -1.42986629e-10 1.42986629e-10] [ 7.11669199e-10 1.42986629e-10 -1.42986629e-10] [-1.42986629e-10 -7.11669199e-10 -1.42986629e-10] [ 1.42986629e-10 7.11669199e-10 -1.42986629e-10] [-1.42986629e-10 7.11669199e-10 1.42986629e-10] [ 1.42986629e-10 1.42986629e-10 7.11669199e-10] [ 1.42986629e-10 -1.42986629e-10 -7.11669199e-10] [-1.42986629e-10 1.42986629e-10 -7.11669199e-10] [ 1.42986629e-10 -7.11669199e-10 -1.42986629e-10] [-1.42986629e-10 -7.11669199e-10 1.42986629e-10] [ 1.42986629e-10 7.11669199e-10 1.42986629e-10] [-7.11669199e-10 1.42986629e-10 -1.42986629e-10] [-7.11669199e-10 -1.42986629e-10 1.42986629e-10] [ 7.11669199e-10 1.42986629e-10 1.42986629e-10] [-1.42986629e-10 -1.42986629e-10 7.11669199e-10] [ 1.42986629e-10 1.42986629e-10 7.11669199e-10] [ 1.42986629e-10 -1.42986629e-10 -7.11669199e-10] [ 7.11669199e-10 -1.42986629e-10 -1.42986629e-10] [-7.11669199e-10 1.42986629e-10 -1.42986629e-10] [-7.11669199e-10 -1.42986629e-10 1.42986629e-10] [-1.42986629e-10 7.11669199e-10 -1.42986629e-10] [ 1.42986629e-10 7.11669199e-10 1.42986629e-10] [ 1.42986629e-10 -7.11669199e-10 -1.42986629e-10] [-1.42986629e-10 -1.42986629e-10 -7.11669199e-10] [ 1.42986629e-10 1.42986629e-10 -7.11669199e-10] [-1.42986629e-10 1.42986629e-10 7.11669199e-10] [-1.42986629e-10 7.11669199e-10 1.42986629e-10] [ 1.42986629e-10 -7.11669199e-10 1.42986629e-10] [-1.42986629e-10 -7.11669199e-10 -1.42986629e-10] [ 7.11669199e-10 -1.42986629e-10 1.42986629e-10] [ 7.11669199e-10 1.42986629e-10 -1.42986629e-10] [-7.11669199e-10 1.42986629e-10 1.42986629e-10] [-1.42986629e-10 -1.42986629e-10 -7.11669199e-10] [-1.42986629e-10 1.42986629e-10 7.11669199e-10] [ 7.11669199e-10 -1.42986629e-10 1.42986629e-10] [ 7.11669199e-10 1.42986629e-10 -1.42986629e-10] [-1.42986629e-10 -7.11669199e-10 -1.42986629e-10] [-1.42986629e-10 7.11669199e-10 1.42986629e-10] [ 1.42986629e-10 1.42986629e-10 7.11669199e-10] [ 1.42986629e-10 -1.42986629e-10 -7.11669199e-10] [ 1.42986629e-10 -7.11669199e-10 -1.42986629e-10] [ 1.42986629e-10 7.11669199e-10 1.42986629e-10] [-7.11669199e-10 1.42986629e-10 -1.42986629e-10] [-7.11669199e-10 -1.42986629e-10 1.42986629e-10] [-1.42986629e-10 -1.42986629e-10 7.11669199e-10] [-1.42986629e-10 1.42986629e-10 -7.11669199e-10] [ 7.11669199e-10 -1.42986629e-10 -1.42986629e-10] [ 7.11669199e-10 1.42986629e-10 1.42986629e-10] [-1.42986629e-10 7.11669199e-10 -1.42986629e-10] [-1.42986629e-10 -7.11669199e-10 1.42986629e-10] [ 1.42986629e-10 1.42986629e-10 -7.11669199e-10] [ 1.42986629e-10 -1.42986629e-10 7.11669199e-10] [ 1.42986629e-10 7.11669199e-10 -1.42986629e-10] [ 1.42986629e-10 -7.11669199e-10 1.42986629e-10] [-7.11669199e-10 -1.42986629e-10 -1.42986629e-10] [-7.11669199e-10 1.42986629e-10 1.42986629e-10] [ 1.42986629e-10 -1.42986629e-10 7.11669199e-10] [-7.11669199e-10 -1.42986629e-10 -1.42986629e-10] [ 1.42986629e-10 7.11669199e-10 -1.42986629e-10] [-1.42986629e-10 1.42986629e-10 -7.11669199e-10] [-1.42986629e-10 -7.11669199e-10 1.42986629e-10] [ 7.11669199e-10 1.42986629e-10 1.42986629e-10] [-1.42986629e-10 -1.42986629e-10 7.11669199e-10] [ 7.11669199e-10 -1.42986629e-10 -1.42986629e-10] [-1.42986629e-10 7.11669199e-10 -1.42986629e-10] [ 1.42986629e-10 1.42986629e-10 -7.11669199e-10] [ 1.42986629e-10 -7.11669199e-10 1.42986629e-10] [-7.11669199e-10 1.42986629e-10 1.42986629e-10]] stress = [-3.16436412e-11 -3.16436412e-11 -3.16436412e-11 1.15508720e-28 2.24848479e-33 -8.05889407e-51] energy per atom = -4.073529631548595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0