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 16:42:07 -434.074148 5.1512 BFGS: 1 16:42:07 -438.828725 5.6271 BFGS: 2 16:42:08 -444.576083 6.3141 BFGS: 3 16:42:09 -451.750757 7.0592 BFGS: 4 16:42:10 -460.665733 7.8187 BFGS: 5 16:42:11 -471.292635 8.4650 BFGS: 6 16:42:12 -482.895794 8.7843 BFGS: 7 16:42:13 -493.376422 8.5499 BFGS: 8 16:42:14 -500.297213 7.9081 BFGS: 9 16:42:14 -504.437380 7.2538 BFGS: 10 16:42:15 -507.272213 6.7145 BFGS: 11 16:42:16 -509.512335 6.2702 BFGS: 12 16:42:17 -511.447028 5.8852 BFGS: 13 16:42:17 -513.212502 5.5326 BFGS: 14 16:42:18 -514.880715 5.1952 BFGS: 15 16:42:18 -516.488356 4.8628 BFGS: 16 16:42:19 -518.050080 4.5304 BFGS: 17 16:42:20 -519.566900 4.1966 BFGS: 18 16:42:20 -521.032174 3.8627 BFGS: 19 16:42:21 -522.436188 3.5318 BFGS: 20 16:42:21 -523.769819 3.2084 BFGS: 21 16:42:22 -525.027142 2.8973 BFGS: 22 16:42:23 -526.206703 2.6027 BFGS: 23 16:42:24 -527.311445 2.3281 BFGS: 24 16:42:25 -528.347635 2.0863 BFGS: 25 16:42:26 -529.323390 2.0856 BFGS: 26 16:42:26 -530.247305 2.0700 BFGS: 27 16:42:27 -531.127470 2.0424 BFGS: 28 16:42:27 -531.970928 2.0054 BFGS: 29 16:42:28 -532.783477 1.9612 BFGS: 30 16:42:29 -533.569706 1.9114 BFGS: 31 16:42:30 -534.333126 1.8574 BFGS: 32 16:42:31 -535.076352 1.8005 BFGS: 33 16:42:31 -535.801279 1.7415 BFGS: 34 16:42:32 -536.509235 1.6813 BFGS: 35 16:42:33 -537.201111 1.6203 BFGS: 36 16:42:34 -537.877464 1.5591 BFGS: 37 16:42:34 -538.538605 1.5035 BFGS: 38 16:42:35 -539.184658 1.4906 BFGS: 39 16:42:35 -539.815623 1.4731 BFGS: 40 16:42:36 -540.431408 1.4516 BFGS: 41 16:42:36 -541.031869 1.4267 BFGS: 42 16:42:37 -541.616836 1.3987 BFGS: 43 16:42:37 -542.186131 1.3681 BFGS: 44 16:42:38 -542.739586 1.3353 BFGS: 45 16:42:39 -543.277055 1.3006 BFGS: 46 16:42:39 -543.798422 1.2643 BFGS: 47 16:42:40 -544.303606 1.2267 BFGS: 48 16:42:41 -544.792564 1.1881 BFGS: 49 16:42:41 -545.265295 1.1486 BFGS: 50 16:42:42 -545.721834 1.1085 BFGS: 51 16:42:42 -546.162258 1.0680 BFGS: 52 16:42:42 -546.586677 1.0271 BFGS: 53 16:42:43 -546.995236 0.9861 BFGS: 54 16:42:43 -547.388108 0.9451 BFGS: 55 16:42:44 -547.765493 0.9042 BFGS: 56 16:42:44 -548.127615 0.8634 BFGS: 57 16:42:44 -548.474718 0.8228 BFGS: 58 16:42:45 -548.807062 0.7826 BFGS: 59 16:42:45 -549.124921 0.7428 BFGS: 60 16:42:45 -549.428582 0.7033 BFGS: 61 16:42:46 -549.718339 0.6644 BFGS: 62 16:42:46 -549.994495 0.6259 BFGS: 63 16:42:46 -550.257357 0.5880 BFGS: 64 16:42:47 -550.507236 0.5506 BFGS: 65 16:42:47 -550.744447 0.5138 BFGS: 66 16:42:47 -550.969304 0.4776 BFGS: 67 16:42:48 -551.182124 0.4542 BFGS: 68 16:42:48 -551.383221 0.4612 BFGS: 69 16:42:48 -551.572911 0.4677 BFGS: 70 16:42:49 -551.751509 0.4739 BFGS: 71 16:42:49 -551.919326 0.4797 BFGS: 72 16:42:49 -552.076674 0.4850 BFGS: 73 16:42:49 -552.223866 0.4899 BFGS: 74 16:42:50 -552.361210 0.4943 BFGS: 75 16:42:50 -552.489018 0.4982 BFGS: 76 16:42:50 -552.607600 0.5016 BFGS: 77 16:42:51 -552.717267 0.5045 BFGS: 78 16:42:51 -552.818335 0.5069 BFGS: 79 16:42:51 -552.911121 0.5086 BFGS: 80 16:42:52 -552.995949 0.5098 BFGS: 81 16:42:52 -553.073149 0.5104 BFGS: 82 16:42:52 -553.143063 0.5103 BFGS: 83 16:42:53 -553.206043 0.5095 BFGS: 84 16:42:54 -553.262460 0.5080 BFGS: 85 16:42:54 -553.312707 0.5058 BFGS: 86 16:42:55 -553.357203 0.5027 BFGS: 87 16:42:55 -553.396405 0.4987 BFGS: 88 16:42:55 -553.430815 0.4937 BFGS: 89 16:42:55 -553.460995 0.4877 BFGS: 90 16:42:55 -553.487576 0.4804 BFGS: 91 16:42:56 -553.511277 0.4718 BFGS: 92 16:42:56 -553.532904 0.4616 BFGS: 93 16:42:56 -553.553350 0.4496 BFGS: 94 16:42:57 -553.573546 0.4357 BFGS: 95 16:42:57 -553.594410 0.4194 BFGS: 96 16:42:57 -553.616770 0.4008 BFGS: 97 16:42:58 -553.641326 0.3794 BFGS: 98 16:42:58 -553.668638 0.3551 BFGS: 99 16:42:58 -553.699139 0.3275 BFGS: 100 16:42:59 -553.733163 0.2962 BFGS: 101 16:42:59 -553.770945 0.2606 BFGS: 102 16:42:59 -553.812614 0.2199 BFGS: 103 16:42:59 -553.858113 0.1817 BFGS: 104 16:43:00 -553.906983 0.1466 BFGS: 105 16:43:00 -553.957284 0.0914 BFGS: 106 16:43:00 -553.986564 0.0431 BFGS: 107 16:43:01 -553.992998 0.0425 BFGS: 108 16:43:01 -553.998365 0.0254 BFGS: 109 16:43:02 -553.999977 0.0045 BFGS: 110 16:43:02 -554.000000 0.0031 BFGS: 111 16:43:02 -554.000014 0.0026 BFGS: 112 16:43:03 -554.000024 0.0014 BFGS: 113 16:43:03 -554.000029 0.0007 BFGS: 114 16:43:03 -554.000030 0.0004 BFGS: 115 16:43:03 -554.000030 0.0001 BFGS: 116 16:43:04 -554.000030 0.0000 BFGS: 117 16:43:04 -554.000030 0.0000 BFGS: 118 16:43:04 -554.000030 0.0000 BFGS: 119 16:43:04 -554.000030 0.0000 BFGS: 120 16:43:04 -554.000030 0.0000 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