element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 15:02:29 -1747.210826 1.399484 BFGS: 1 15:02:30 -1750.290158 0.880287 BFGS: 2 15:02:31 -1752.330504 0.999376 BFGS: 3 15:02:31 -1760.519495 1.142401 BFGS: 4 15:02:32 -1767.750008 0.715992 BFGS: 5 15:02:32 -1770.302734 0.075993 BFGS: 6 15:02:33 -1770.323020 0.042537 BFGS: 7 15:02:33 -1770.324573 0.029752 BFGS: 8 15:02:33 -1770.325242 0.024149 BFGS: 9 15:02:34 -1770.325757 0.022785 BFGS: 10 15:02:34 -1770.326708 0.022103 BFGS: 11 15:02:35 -1770.327019 0.023731 BFGS: 12 15:02:35 -1770.327133 0.025223 BFGS: 13 15:02:35 -1770.327212 0.026071 BFGS: 14 15:02:36 -1770.327372 0.026994 BFGS: 15 15:02:36 -1770.327593 0.027256 BFGS: 16 15:02:36 -1770.327887 0.026541 BFGS: 17 15:02:37 -1770.328282 0.024950 BFGS: 18 15:02:37 -1770.329010 0.022351 BFGS: 19 15:02:38 -1770.330661 0.037328 BFGS: 20 15:02:38 -1770.332898 0.050537 BFGS: 21 15:02:39 -1770.335404 0.059167 BFGS: 22 15:02:39 -1770.338122 0.065196 BFGS: 23 15:02:39 -1770.340994 0.069590 BFGS: 24 15:02:40 -1770.343979 0.072863 BFGS: 25 15:02:40 -1770.347052 0.075301 BFGS: 26 15:02:40 -1770.350188 0.077146 BFGS: 27 15:02:41 -1770.353370 0.078529 BFGS: 28 15:02:41 -1770.356588 0.079537 BFGS: 29 15:02:42 -1770.359831 0.080237 BFGS: 30 15:02:42 -1770.363090 0.080680 BFGS: 31 15:02:43 -1770.366359 0.080907 BFGS: 32 15:02:43 -1770.369630 0.080949 BFGS: 33 15:02:43 -1770.372898 0.080833 BFGS: 34 15:02:44 -1770.376158 0.080581 BFGS: 35 15:02:44 -1770.379404 0.080212 BFGS: 36 15:02:45 -1770.382634 0.079740 BFGS: 37 15:02:46 -1770.385843 0.079179 BFGS: 38 15:02:46 -1770.389028 0.078539 BFGS: 39 15:02:47 -1770.392186 0.077831 BFGS: 40 15:02:47 -1770.395314 0.077061 BFGS: 41 15:02:48 -1770.398411 0.076237 BFGS: 42 15:02:48 -1770.401476 0.075365 BFGS: 43 15:02:49 -1770.404506 0.074499 BFGS: 44 15:02:49 -1770.407498 0.073649 BFGS: 45 15:02:49 -1770.410455 0.072806 BFGS: 46 15:02:50 -1770.413378 0.071963 BFGS: 47 15:02:50 -1770.416268 0.071120 BFGS: 48 15:02:51 -1770.419123 0.070273 BFGS: 49 15:02:51 -1770.421944 0.069420 BFGS: 50 15:02:51 -1770.424730 0.068559 BFGS: 51 15:02:52 -1770.427482 0.067689 BFGS: 52 15:02:52 -1770.430197 0.066809 BFGS: 53 15:02:52 -1770.432876 0.065917 BFGS: 54 15:02:53 -1770.435519 0.065012 BFGS: 55 15:02:53 -1770.438124 0.064095 BFGS: 56 15:02:54 -1770.440691 0.063163 BFGS: 57 15:02:54 -1770.443219 0.062218 BFGS: 58 15:02:54 -1770.445708 0.061258 BFGS: 59 15:02:55 -1770.448157 0.060283 BFGS: 60 15:02:55 -1770.450566 0.059292 BFGS: 61 15:02:56 -1770.452933 0.058286 BFGS: 62 15:02:56 -1770.455259 0.057265 BFGS: 63 15:02:57 -1770.457541 0.056227 BFGS: 64 15:02:57 -1770.459781 0.055174 BFGS: 65 15:02:57 -1770.461976 0.054104 BFGS: 66 15:02:58 -1770.464127 0.053018 BFGS: 67 15:02:58 -1770.466232 0.051915 BFGS: 68 15:02:58 -1770.468291 0.050796 BFGS: 69 15:02:59 -1770.470304 0.049660 BFGS: 70 15:02:59 -1770.472269 0.048508 BFGS: 71 15:03:00 -1770.474185 0.047338 BFGS: 72 15:03:00 -1770.476053 0.046152 BFGS: 73 15:03:00 -1770.477871 0.044948 BFGS: 74 15:03:01 -1770.479639 0.043727 BFGS: 75 15:03:01 -1770.481356 0.042489 BFGS: 76 15:03:01 -1770.483021 0.041233 BFGS: 77 15:03:02 -1770.484634 0.039959 BFGS: 78 15:03:02 -1770.486193 0.038668 BFGS: 79 15:03:03 -1770.487699 0.037359 BFGS: 80 15:03:03 -1770.489150 0.036032 BFGS: 81 15:03:04 -1770.490546 0.034687 BFGS: 82 15:03:04 -1770.491885 0.033323 BFGS: 83 15:03:05 -1770.493168 0.031940 BFGS: 84 15:03:05 -1770.494393 0.030539 BFGS: 85 15:03:06 -1770.495560 0.029118 BFGS: 86 15:03:06 -1770.496668 0.027678 BFGS: 87 15:03:07 -1770.497717 0.026218 BFGS: 88 15:03:07 -1770.498705 0.024738 BFGS: 89 15:03:08 -1770.499632 0.023237 BFGS: 90 15:03:08 -1770.500497 0.021715 BFGS: 91 15:03:08 -1770.501299 0.020171 BFGS: 92 15:03:09 -1770.502038 0.018604 BFGS: 93 15:03:09 -1770.502712 0.017013 BFGS: 94 15:03:10 -1770.503322 0.015396 BFGS: 95 15:03:10 -1770.503866 0.013753 BFGS: 96 15:03:11 -1770.504343 0.012082 BFGS: 97 15:03:11 -1770.504753 0.010379 BFGS: 98 15:03:12 -1770.505094 0.008641 BFGS: 99 15:03:12 -1770.505366 0.006863 BFGS: 100 15:03:13 -1770.505568 0.005037 BFGS: 101 15:03:13 -1770.505699 0.003145 BFGS: 102 15:03:13 -1770.505757 0.001148 BFGS: 103 15:03:14 -1770.505760 0.000588 BFGS: 104 15:03:15 -1770.505760 0.000468 BFGS: 105 15:03:15 -1770.505760 0.000058 BFGS: 106 15:03:16 -1770.505760 0.000053 BFGS: 107 15:03:17 -1770.505760 0.000032 BFGS: 108 15:03:17 -1770.505760 0.000010 BFGS: 109 15:03:18 -1770.505760 0.000001 BFGS: 110 15:03:19 -1770.505760 0.000001 BFGS: 111 15:03:19 -1770.505760 0.000000 BFGS: 112 15:03:20 -1770.505760 0.000000 Minimization converged after 112 steps. Maximum force component: 7.092780202324756e-09 eV/Angstrom Maximum stress component: 4.611020715355321e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.46516238e-02 7.70228550e-01] [1.48065129e-36 9.55348376e-01 7.70228550e-01] [1.12792316e-35 4.46516238e-02 2.29771450e-01] [5.71880372e-36 9.55348376e-01 2.29771450e-01] [7.70228550e-01 1.00000000e+00 4.46516238e-02] [7.70228550e-01 1.00000000e+00 9.55348376e-01] [2.29771450e-01 1.00000000e+00 4.46516238e-02] [2.29771450e-01 1.00000000e+00 9.55348376e-01] [4.46516238e-02 7.70228550e-01 0.00000000e+00] [9.55348376e-01 7.70228550e-01 0.00000000e+00] [4.46516238e-02 2.29771450e-01 6.20307044e-36] [9.55348376e-01 2.29771450e-01 3.40039650e-36] [0.00000000e+00 5.44651624e-01 2.70228550e-01] [7.28700217e-36 4.55348376e-01 2.70228550e-01] [1.34435326e-35 5.44651624e-01 7.29771450e-01] [1.21477739e-35 4.55348376e-01 7.29771450e-01] [7.70228550e-01 5.00000000e-01 5.44651624e-01] [7.70228550e-01 5.00000000e-01 4.55348376e-01] [2.29771450e-01 5.00000000e-01 5.44651624e-01] [2.29771450e-01 5.00000000e-01 4.55348376e-01] [4.46516238e-02 2.70228550e-01 5.00000000e-01] [9.55348376e-01 2.70228550e-01 5.00000000e-01] [4.46516238e-02 7.29771450e-01 5.00000000e-01] [9.55348376e-01 7.29771450e-01 5.00000000e-01] [5.00000000e-01 4.46516238e-02 2.70228550e-01] [5.00000000e-01 9.55348376e-01 2.70228550e-01] [5.00000000e-01 4.46516238e-02 7.29771450e-01] [5.00000000e-01 9.55348376e-01 7.29771450e-01] [2.70228550e-01 1.00000000e+00 5.44651624e-01] [2.70228550e-01 1.00000000e+00 4.55348376e-01] [7.29771450e-01 1.00000000e+00 5.44651624e-01] [7.29771450e-01 1.00000000e+00 4.55348376e-01] [5.44651624e-01 7.70228550e-01 5.00000000e-01] [4.55348376e-01 7.70228550e-01 5.00000000e-01] [5.44651624e-01 2.29771450e-01 5.00000000e-01] [4.55348376e-01 2.29771450e-01 5.00000000e-01] [5.00000000e-01 5.44651624e-01 7.70228550e-01] [5.00000000e-01 4.55348376e-01 7.70228550e-01] [5.00000000e-01 5.44651624e-01 2.29771450e-01] [5.00000000e-01 4.55348376e-01 2.29771450e-01] [2.70228550e-01 5.00000000e-01 4.46516238e-02] [2.70228550e-01 5.00000000e-01 9.55348376e-01] [7.29771450e-01 5.00000000e-01 4.46516238e-02] [7.29771450e-01 5.00000000e-01 9.55348376e-01] [5.44651624e-01 2.70228550e-01 0.00000000e+00] [4.55348376e-01 2.70228550e-01 0.00000000e+00] [5.44651624e-01 7.29771450e-01 5.76020930e-36] [4.55348376e-01 7.29771450e-01 3.24528755e-36] [5.93386175e-01 8.00028344e-01 5.78553656e-01] [4.06613825e-01 1.99971656e-01 5.78553656e-01] [4.06613825e-01 8.00028344e-01 4.21446344e-01] [5.93386175e-01 1.99971656e-01 4.21446344e-01] [5.78553656e-01 5.93386175e-01 8.00028344e-01] [5.78553656e-01 4.06613825e-01 1.99971656e-01] [4.21446344e-01 4.06613825e-01 8.00028344e-01] [4.21446344e-01 5.93386175e-01 1.99971656e-01] [8.00028344e-01 5.78553656e-01 5.93386175e-01] [1.99971656e-01 5.78553656e-01 4.06613825e-01] [8.00028344e-01 4.21446344e-01 4.06613825e-01] [1.99971656e-01 4.21446344e-01 5.93386175e-01] [5.93386175e-01 3.00028344e-01 7.85536556e-02] [4.06613825e-01 6.99971656e-01 7.85536556e-02] [4.06613825e-01 3.00028344e-01 9.21446344e-01] [5.93386175e-01 6.99971656e-01 9.21446344e-01] [5.78553656e-01 9.33861753e-02 3.00028344e-01] [5.78553656e-01 9.06613825e-01 6.99971656e-01] [4.21446344e-01 9.06613825e-01 3.00028344e-01] [4.21446344e-01 9.33861753e-02 6.99971656e-01] [8.00028344e-01 7.85536556e-02 9.33861753e-02] [1.99971656e-01 7.85536556e-02 9.06613825e-01] [8.00028344e-01 9.21446344e-01 9.06613825e-01] [1.99971656e-01 9.21446344e-01 9.33861753e-02] [9.33861753e-02 8.00028344e-01 7.85536556e-02] [9.06613825e-01 1.99971656e-01 7.85536556e-02] [9.06613825e-01 8.00028344e-01 9.21446344e-01] [9.33861753e-02 1.99971656e-01 9.21446344e-01] [7.85536556e-02 5.93386175e-01 3.00028344e-01] [7.85536556e-02 4.06613825e-01 6.99971656e-01] [9.21446344e-01 4.06613825e-01 3.00028344e-01] [9.21446344e-01 5.93386175e-01 6.99971656e-01] [3.00028344e-01 5.78553656e-01 9.33861753e-02] [6.99971656e-01 5.78553656e-01 9.06613825e-01] [3.00028344e-01 4.21446344e-01 9.06613825e-01] [6.99971656e-01 4.21446344e-01 9.33861753e-02] [9.33861753e-02 3.00028344e-01 5.78553656e-01] [9.06613825e-01 6.99971656e-01 5.78553656e-01] [9.06613825e-01 3.00028344e-01 4.21446344e-01] [9.33861753e-02 6.99971656e-01 4.21446344e-01] [7.85536556e-02 9.33861753e-02 8.00028344e-01] [7.85536556e-02 9.06613825e-01 1.99971656e-01] [9.21446344e-01 9.06613825e-01 8.00028344e-01] [9.21446344e-01 9.33861753e-02 1.99971656e-01] [3.00028344e-01 7.85536556e-02 5.93386175e-01] [6.99971656e-01 7.85536556e-02 4.06613825e-01] [3.00028344e-01 9.21446344e-01 4.06613825e-01] [6.99971656e-01 9.21446344e-01 5.93386175e-01] [4.06613825e-01 1.99971656e-01 4.21446344e-01] [5.93386175e-01 8.00028344e-01 4.21446344e-01] [5.93386175e-01 1.99971656e-01 5.78553656e-01] [4.06613825e-01 8.00028344e-01 5.78553656e-01] [4.21446344e-01 4.06613825e-01 1.99971656e-01] [4.21446344e-01 5.93386175e-01 8.00028344e-01] [5.78553656e-01 5.93386175e-01 1.99971656e-01] [5.78553656e-01 4.06613825e-01 8.00028344e-01] [1.99971656e-01 4.21446344e-01 4.06613825e-01] [8.00028344e-01 4.21446344e-01 5.93386175e-01] [1.99971656e-01 5.78553656e-01 5.93386175e-01] [8.00028344e-01 5.78553656e-01 4.06613825e-01] [4.06613825e-01 6.99971656e-01 9.21446344e-01] [5.93386175e-01 3.00028344e-01 9.21446344e-01] [5.93386175e-01 6.99971656e-01 7.85536556e-02] [4.06613825e-01 3.00028344e-01 7.85536556e-02] [4.21446344e-01 9.06613825e-01 6.99971656e-01] [4.21446344e-01 9.33861753e-02 3.00028344e-01] [5.78553656e-01 9.33861753e-02 6.99971656e-01] [5.78553656e-01 9.06613825e-01 3.00028344e-01] [1.99971656e-01 9.21446344e-01 9.06613825e-01] [8.00028344e-01 9.21446344e-01 9.33861753e-02] [1.99971656e-01 7.85536556e-02 9.33861753e-02] [8.00028344e-01 7.85536556e-02 9.06613825e-01] [9.06613825e-01 1.99971656e-01 9.21446344e-01] [9.33861753e-02 8.00028344e-01 9.21446344e-01] [9.33861753e-02 1.99971656e-01 7.85536556e-02] [9.06613825e-01 8.00028344e-01 7.85536556e-02] [9.21446344e-01 4.06613825e-01 6.99971656e-01] [9.21446344e-01 5.93386175e-01 3.00028344e-01] [7.85536556e-02 5.93386175e-01 6.99971656e-01] [7.85536556e-02 4.06613825e-01 3.00028344e-01] [6.99971656e-01 4.21446344e-01 9.06613825e-01] [3.00028344e-01 4.21446344e-01 9.33861753e-02] [6.99971656e-01 5.78553656e-01 9.33861753e-02] [3.00028344e-01 5.78553656e-01 9.06613825e-01] [9.06613825e-01 6.99971656e-01 4.21446344e-01] [9.33861753e-02 3.00028344e-01 4.21446344e-01] [9.33861753e-02 6.99971656e-01 5.78553656e-01] [9.06613825e-01 3.00028344e-01 5.78553656e-01] [9.21446344e-01 9.06613825e-01 1.99971656e-01] [9.21446344e-01 9.33861753e-02 8.00028344e-01] [7.85536556e-02 9.33861753e-02 1.99971656e-01] [7.85536556e-02 9.06613825e-01 8.00028344e-01] [6.99971656e-01 9.21446344e-01 4.06613825e-01] [3.00028344e-01 9.21446344e-01 5.93386175e-01] [6.99971656e-01 7.85536556e-02 5.93386175e-01] [3.00028344e-01 7.85536556e-02 4.06613825e-01] [6.71413023e-01 3.49421507e-01 4.85043123e-02] [3.28586977e-01 6.50578493e-01 4.85043123e-02] [3.28586977e-01 3.49421507e-01 9.51495688e-01] [6.71413023e-01 6.50578493e-01 9.51495688e-01] [4.85043123e-02 6.71413023e-01 3.49421507e-01] [4.85043123e-02 3.28586977e-01 6.50578493e-01] [9.51495688e-01 3.28586977e-01 3.49421507e-01] [9.51495688e-01 6.71413023e-01 6.50578493e-01] [3.49421507e-01 4.85043123e-02 6.71413023e-01] [6.50578493e-01 4.85043123e-02 3.28586977e-01] [3.49421507e-01 9.51495688e-01 3.28586977e-01] [6.50578493e-01 9.51495688e-01 6.71413023e-01] [6.71413023e-01 8.49421507e-01 5.48504312e-01] [3.28586977e-01 1.50578493e-01 5.48504312e-01] [3.28586977e-01 8.49421507e-01 4.51495688e-01] [6.71413023e-01 1.50578493e-01 4.51495688e-01] [4.85043123e-02 1.71413023e-01 8.49421507e-01] [4.85043123e-02 8.28586977e-01 1.50578493e-01] [9.51495688e-01 8.28586977e-01 8.49421507e-01] [9.51495688e-01 1.71413023e-01 1.50578493e-01] [3.49421507e-01 5.48504312e-01 1.71413023e-01] [6.50578493e-01 5.48504312e-01 8.28586977e-01] [3.49421507e-01 4.51495688e-01 8.28586977e-01] [6.50578493e-01 4.51495688e-01 1.71413023e-01] [1.71413023e-01 3.49421507e-01 5.48504312e-01] [8.28586977e-01 6.50578493e-01 5.48504312e-01] [8.28586977e-01 3.49421507e-01 4.51495688e-01] [1.71413023e-01 6.50578493e-01 4.51495688e-01] [5.48504312e-01 6.71413023e-01 8.49421507e-01] [5.48504312e-01 3.28586977e-01 1.50578493e-01] [4.51495688e-01 3.28586977e-01 8.49421507e-01] [4.51495688e-01 6.71413023e-01 1.50578493e-01] [8.49421507e-01 4.85043123e-02 1.71413023e-01] [1.50578493e-01 4.85043123e-02 8.28586977e-01] [8.49421507e-01 9.51495688e-01 8.28586977e-01] [1.50578493e-01 9.51495688e-01 1.71413023e-01] [1.71413023e-01 8.49421507e-01 4.85043123e-02] [8.28586977e-01 1.50578493e-01 4.85043123e-02] [8.28586977e-01 8.49421507e-01 9.51495688e-01] [1.71413023e-01 1.50578493e-01 9.51495688e-01] [5.48504312e-01 1.71413023e-01 3.49421507e-01] [5.48504312e-01 8.28586977e-01 6.50578493e-01] [4.51495688e-01 8.28586977e-01 3.49421507e-01] [4.51495688e-01 1.71413023e-01 6.50578493e-01] [8.49421507e-01 5.48504312e-01 6.71413023e-01] [1.50578493e-01 5.48504312e-01 3.28586977e-01] [8.49421507e-01 4.51495688e-01 3.28586977e-01] [1.50578493e-01 4.51495688e-01 6.71413023e-01] [3.28586977e-01 6.50578493e-01 9.51495688e-01] [6.71413023e-01 3.49421507e-01 9.51495688e-01] [6.71413023e-01 6.50578493e-01 4.85043123e-02] [3.28586977e-01 3.49421507e-01 4.85043123e-02] [9.51495688e-01 3.28586977e-01 6.50578493e-01] [9.51495688e-01 6.71413023e-01 3.49421507e-01] [4.85043123e-02 6.71413023e-01 6.50578493e-01] [4.85043123e-02 3.28586977e-01 3.49421507e-01] [6.50578493e-01 9.51495688e-01 3.28586977e-01] [3.49421507e-01 9.51495688e-01 6.71413023e-01] [6.50578493e-01 4.85043123e-02 6.71413023e-01] [3.49421507e-01 4.85043123e-02 3.28586977e-01] [3.28586977e-01 1.50578493e-01 4.51495688e-01] [6.71413023e-01 8.49421507e-01 4.51495688e-01] [6.71413023e-01 1.50578493e-01 5.48504312e-01] [3.28586977e-01 8.49421507e-01 5.48504312e-01] [9.51495688e-01 8.28586977e-01 1.50578493e-01] [9.51495688e-01 1.71413023e-01 8.49421507e-01] [4.85043123e-02 1.71413023e-01 1.50578493e-01] [4.85043123e-02 8.28586977e-01 8.49421507e-01] [6.50578493e-01 4.51495688e-01 8.28586977e-01] [3.49421507e-01 4.51495688e-01 1.71413023e-01] [6.50578493e-01 5.48504312e-01 1.71413023e-01] [3.49421507e-01 5.48504312e-01 8.28586977e-01] [8.28586977e-01 6.50578493e-01 4.51495688e-01] [1.71413023e-01 3.49421507e-01 4.51495688e-01] [1.71413023e-01 6.50578493e-01 5.48504312e-01] [8.28586977e-01 3.49421507e-01 5.48504312e-01] [4.51495688e-01 3.28586977e-01 1.50578493e-01] [4.51495688e-01 6.71413023e-01 8.49421507e-01] [5.48504312e-01 6.71413023e-01 1.50578493e-01] [5.48504312e-01 3.28586977e-01 8.49421507e-01] [1.50578493e-01 9.51495688e-01 8.28586977e-01] [8.49421507e-01 9.51495688e-01 1.71413023e-01] [1.50578493e-01 4.85043123e-02 1.71413023e-01] [8.49421507e-01 4.85043123e-02 8.28586977e-01] [8.28586977e-01 1.50578493e-01 9.51495688e-01] [1.71413023e-01 8.49421507e-01 9.51495688e-01] [1.71413023e-01 1.50578493e-01 4.85043123e-02] [8.28586977e-01 8.49421507e-01 4.85043123e-02] [4.51495688e-01 8.28586977e-01 6.50578493e-01] [4.51495688e-01 1.71413023e-01 3.49421507e-01] [5.48504312e-01 1.71413023e-01 6.50578493e-01] [5.48504312e-01 8.28586977e-01 3.49421507e-01] [1.50578493e-01 4.51495688e-01 3.28586977e-01] [8.49421507e-01 4.51495688e-01 6.71413023e-01] [1.50578493e-01 5.48504312e-01 6.71413023e-01] [8.49421507e-01 5.48504312e-01 3.28586977e-01]] cellpar = Cell([[14.628221236836502, -1.5397313451228719e-37, 0.0], [2.553962008474893e-37, 14.628221236836502, 0.0], [0.0, 0.0, 14.628221236836502]]) forces = [[ 2.40408997e-31 -4.20723646e-09 -1.68482509e-09] [ 7.34547414e-47 4.20723646e-09 -1.68482509e-09] [ 4.80817994e-31 -4.20723646e-09 1.68482509e-09] [ 7.34547414e-47 4.20723646e-09 1.68482509e-09] [-1.68482509e-09 2.40408997e-31 -4.20723646e-09] [-1.68482509e-09 1.77340633e-47 4.20723646e-09] [ 1.68482509e-09 3.60613495e-31 -4.20723646e-09] [ 1.68482509e-09 -1.77340633e-47 4.20723646e-09] [-4.20723646e-09 -1.68482509e-09 1.20204498e-31] [ 4.20723646e-09 -1.68482509e-09 -1.13630815e-31] [-4.20723646e-09 1.68482509e-09 2.62947340e-31] [ 4.20723646e-09 1.68482509e-09 0.00000000e+00] [ 2.40408997e-31 -4.20723646e-09 -1.68482509e-09] [ 7.34547414e-47 4.20723646e-09 -1.68482509e-09] [ 2.40408997e-31 -4.20723646e-09 1.68482509e-09] [ 7.34547414e-47 4.20723646e-09 1.68482509e-09] [-1.68482509e-09 2.40408997e-31 -4.20723646e-09] [-1.68482509e-09 1.77340633e-47 4.20723646e-09] [ 1.68482509e-09 2.40408997e-31 -4.20723646e-09] [ 1.68482509e-09 -1.77340633e-47 4.20723646e-09] [-4.20723646e-09 -1.68482509e-09 2.40408997e-31] [ 4.20723646e-09 -1.68482509e-09 0.00000000e+00] [-4.20723646e-09 1.68482509e-09 2.40408997e-31] [ 4.20723646e-09 1.68482509e-09 -1.20204498e-31] [ 2.40408997e-31 -4.20723646e-09 -1.68482509e-09] [ 7.34547414e-47 4.20723646e-09 -1.68482509e-09] [ 3.60613495e-31 -4.20723646e-09 1.68482509e-09] [ 7.34547414e-47 4.20723646e-09 1.68482509e-09] [-1.68482509e-09 1.20204498e-31 -4.20723646e-09] [-1.68482509e-09 1.77340633e-47 4.20723646e-09] [ 1.68482509e-09 2.40408997e-31 -4.20723646e-09] [ 1.68482509e-09 -1.77340633e-47 4.20723646e-09] [-4.20723646e-09 -1.68482509e-09 0.00000000e+00] [ 4.20723646e-09 -1.68482509e-09 0.00000000e+00] [-4.20723646e-09 1.68482509e-09 2.40408997e-31] [ 4.20723646e-09 1.68482509e-09 0.00000000e+00] [ 1.20204498e-31 -4.20723646e-09 -1.68482509e-09] [ 7.34547414e-47 4.20723646e-09 -1.68482509e-09] [ 2.40408997e-31 -4.20723646e-09 1.68482509e-09] [ 7.34547414e-47 4.20723646e-09 1.68482509e-09] [-1.68482509e-09 2.40408997e-31 -4.20723646e-09] [-1.68482509e-09 1.77340633e-47 4.20723646e-09] [ 1.68482509e-09 2.40408997e-31 -4.20723646e-09] [ 1.68482509e-09 -1.77340633e-47 4.20723646e-09] [-4.20723646e-09 -1.68482509e-09 1.50255623e-31] [ 4.20723646e-09 -1.68482509e-09 -3.00511246e-32] [-4.20723646e-09 1.68482509e-09 3.00511246e-31] [ 4.20723646e-09 1.68482509e-09 -1.42742842e-31] [ 5.61679138e-09 3.27409904e-09 1.48190763e-09] [-5.61679138e-09 -3.27409904e-09 1.48190763e-09] [-5.61679138e-09 3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 -3.27409904e-09 -1.48190763e-09] [ 1.48190763e-09 5.61679138e-09 3.27409904e-09] [ 1.48190763e-09 -5.61679138e-09 -3.27409904e-09] [-1.48190763e-09 -5.61679138e-09 3.27409904e-09] [-1.48190763e-09 5.61679138e-09 -3.27409904e-09] [ 3.27409904e-09 1.48190763e-09 5.61679138e-09] [-3.27409904e-09 1.48190763e-09 -5.61679138e-09] [ 3.27409904e-09 -1.48190763e-09 -5.61679138e-09] [-3.27409904e-09 -1.48190763e-09 5.61679138e-09] [ 5.61679138e-09 3.27409904e-09 1.48190763e-09] [-5.61679138e-09 -3.27409904e-09 1.48190763e-09] [-5.61679138e-09 3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 -3.27409904e-09 -1.48190763e-09] [ 1.48190763e-09 5.61679138e-09 3.27409904e-09] [ 1.48190763e-09 -5.61679138e-09 -3.27409904e-09] [-1.48190763e-09 -5.61679138e-09 3.27409904e-09] [-1.48190763e-09 5.61679138e-09 -3.27409904e-09] [ 3.27409904e-09 1.48190763e-09 5.61679138e-09] [-3.27409904e-09 1.48190763e-09 -5.61679138e-09] [ 3.27409904e-09 -1.48190763e-09 -5.61679138e-09] [-3.27409904e-09 -1.48190763e-09 5.61679138e-09] [ 5.61679138e-09 3.27409904e-09 1.48190763e-09] [-5.61679138e-09 -3.27409904e-09 1.48190763e-09] [-5.61679138e-09 3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 -3.27409904e-09 -1.48190763e-09] [ 1.48190763e-09 5.61679138e-09 3.27409904e-09] [ 1.48190763e-09 -5.61679138e-09 -3.27409904e-09] [-1.48190763e-09 -5.61679138e-09 3.27409904e-09] [-1.48190763e-09 5.61679138e-09 -3.27409904e-09] [ 3.27409904e-09 1.48190763e-09 5.61679138e-09] [-3.27409904e-09 1.48190763e-09 -5.61679138e-09] [ 3.27409904e-09 -1.48190763e-09 -5.61679138e-09] [-3.27409904e-09 -1.48190763e-09 5.61679138e-09] [ 5.61679138e-09 3.27409904e-09 1.48190763e-09] [-5.61679138e-09 -3.27409904e-09 1.48190763e-09] [-5.61679138e-09 3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 -3.27409904e-09 -1.48190763e-09] [ 1.48190763e-09 5.61679138e-09 3.27409904e-09] [ 1.48190763e-09 -5.61679138e-09 -3.27409904e-09] [-1.48190763e-09 -5.61679138e-09 3.27409904e-09] [-1.48190763e-09 5.61679138e-09 -3.27409904e-09] [ 3.27409904e-09 1.48190763e-09 5.61679138e-09] [-3.27409904e-09 1.48190763e-09 -5.61679138e-09] [ 3.27409904e-09 -1.48190763e-09 -5.61679138e-09] [-3.27409904e-09 -1.48190763e-09 5.61679138e-09] [-5.61679138e-09 -3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 -3.27409904e-09 1.48190763e-09] [-5.61679138e-09 3.27409904e-09 1.48190763e-09] [-1.48190763e-09 -5.61679138e-09 -3.27409904e-09] [-1.48190763e-09 5.61679138e-09 3.27409904e-09] [ 1.48190763e-09 5.61679138e-09 -3.27409904e-09] [ 1.48190763e-09 -5.61679138e-09 3.27409904e-09] [-3.27409904e-09 -1.48190763e-09 -5.61679138e-09] [ 3.27409904e-09 -1.48190763e-09 5.61679138e-09] [-3.27409904e-09 1.48190763e-09 5.61679138e-09] [ 3.27409904e-09 1.48190763e-09 -5.61679138e-09] [-5.61679138e-09 -3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 -3.27409904e-09 1.48190763e-09] [-5.61679138e-09 3.27409904e-09 1.48190763e-09] [-1.48190763e-09 -5.61679138e-09 -3.27409904e-09] [-1.48190763e-09 5.61679138e-09 3.27409904e-09] [ 1.48190763e-09 5.61679138e-09 -3.27409904e-09] [ 1.48190763e-09 -5.61679138e-09 3.27409904e-09] [-3.27409904e-09 -1.48190763e-09 -5.61679138e-09] [ 3.27409904e-09 -1.48190763e-09 5.61679138e-09] [-3.27409904e-09 1.48190763e-09 5.61679138e-09] [ 3.27409904e-09 1.48190763e-09 -5.61679138e-09] [-5.61679138e-09 -3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 -3.27409904e-09 1.48190763e-09] [-5.61679138e-09 3.27409904e-09 1.48190763e-09] [-1.48190763e-09 -5.61679138e-09 -3.27409904e-09] [-1.48190763e-09 5.61679138e-09 3.27409904e-09] [ 1.48190763e-09 5.61679138e-09 -3.27409904e-09] [ 1.48190763e-09 -5.61679138e-09 3.27409904e-09] [-3.27409904e-09 -1.48190763e-09 -5.61679138e-09] [ 3.27409904e-09 -1.48190763e-09 5.61679138e-09] [-3.27409904e-09 1.48190763e-09 5.61679138e-09] [ 3.27409904e-09 1.48190763e-09 -5.61679138e-09] [-5.61679138e-09 -3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 3.27409904e-09 -1.48190763e-09] [ 5.61679138e-09 -3.27409904e-09 1.48190763e-09] [-5.61679138e-09 3.27409904e-09 1.48190763e-09] [-1.48190763e-09 -5.61679138e-09 -3.27409904e-09] [-1.48190763e-09 5.61679138e-09 3.27409904e-09] [ 1.48190763e-09 5.61679138e-09 -3.27409904e-09] [ 1.48190763e-09 -5.61679138e-09 3.27409904e-09] [-3.27409904e-09 -1.48190763e-09 -5.61679138e-09] [ 3.27409904e-09 -1.48190763e-09 5.61679138e-09] [-3.27409904e-09 1.48190763e-09 5.61679138e-09] [ 3.27409904e-09 1.48190763e-09 -5.61679138e-09] [-1.18344339e-09 6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 -6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 -6.25398842e-10 -7.09278020e-09] [ 7.09278020e-09 -1.18344339e-09 6.25398842e-10] [ 7.09278020e-09 1.18344339e-09 -6.25398842e-10] [-7.09278020e-09 1.18344339e-09 6.25398842e-10] [-7.09278020e-09 -1.18344339e-09 -6.25398842e-10] [ 6.25398842e-10 7.09278020e-09 -1.18344339e-09] [-6.25398842e-10 7.09278020e-09 1.18344339e-09] [ 6.25398842e-10 -7.09278020e-09 1.18344339e-09] [-6.25398842e-10 -7.09278020e-09 -1.18344339e-09] [-1.18344339e-09 6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 -6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 -6.25398842e-10 -7.09278020e-09] [ 7.09278020e-09 -1.18344339e-09 6.25398842e-10] [ 7.09278020e-09 1.18344339e-09 -6.25398842e-10] [-7.09278020e-09 1.18344339e-09 6.25398842e-10] [-7.09278020e-09 -1.18344339e-09 -6.25398842e-10] [ 6.25398842e-10 7.09278020e-09 -1.18344339e-09] [-6.25398842e-10 7.09278020e-09 1.18344339e-09] [ 6.25398842e-10 -7.09278020e-09 1.18344339e-09] [-6.25398842e-10 -7.09278020e-09 -1.18344339e-09] [-1.18344339e-09 6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 -6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 -6.25398842e-10 -7.09278020e-09] [ 7.09278020e-09 -1.18344339e-09 6.25398842e-10] [ 7.09278020e-09 1.18344339e-09 -6.25398842e-10] [-7.09278020e-09 1.18344339e-09 6.25398842e-10] [-7.09278020e-09 -1.18344339e-09 -6.25398842e-10] [ 6.25398842e-10 7.09278020e-09 -1.18344339e-09] [-6.25398842e-10 7.09278020e-09 1.18344339e-09] [ 6.25398842e-10 -7.09278020e-09 1.18344339e-09] [-6.25398842e-10 -7.09278020e-09 -1.18344339e-09] [-1.18344339e-09 6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 -6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 -6.25398842e-10 -7.09278020e-09] [ 7.09278020e-09 -1.18344339e-09 6.25398842e-10] [ 7.09278020e-09 1.18344339e-09 -6.25398842e-10] [-7.09278020e-09 1.18344339e-09 6.25398842e-10] [-7.09278020e-09 -1.18344339e-09 -6.25398842e-10] [ 6.25398842e-10 7.09278020e-09 -1.18344339e-09] [-6.25398842e-10 7.09278020e-09 1.18344339e-09] [ 6.25398842e-10 -7.09278020e-09 1.18344339e-09] [-6.25398842e-10 -7.09278020e-09 -1.18344339e-09] [ 1.18344339e-09 -6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 -6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 6.25398842e-10 7.09278020e-09] [-7.09278020e-09 1.18344339e-09 -6.25398842e-10] [-7.09278020e-09 -1.18344339e-09 6.25398842e-10] [ 7.09278020e-09 -1.18344339e-09 -6.25398842e-10] [ 7.09278020e-09 1.18344339e-09 6.25398842e-10] [-6.25398842e-10 -7.09278020e-09 1.18344339e-09] [ 6.25398842e-10 -7.09278020e-09 -1.18344339e-09] [-6.25398842e-10 7.09278020e-09 -1.18344339e-09] [ 6.25398842e-10 7.09278020e-09 1.18344339e-09] [ 1.18344339e-09 -6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 -6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 6.25398842e-10 7.09278020e-09] [-7.09278020e-09 1.18344339e-09 -6.25398842e-10] [-7.09278020e-09 -1.18344339e-09 6.25398842e-10] [ 7.09278020e-09 -1.18344339e-09 -6.25398842e-10] [ 7.09278020e-09 1.18344339e-09 6.25398842e-10] [-6.25398842e-10 -7.09278020e-09 1.18344339e-09] [ 6.25398842e-10 -7.09278020e-09 -1.18344339e-09] [-6.25398842e-10 7.09278020e-09 -1.18344339e-09] [ 6.25398842e-10 7.09278020e-09 1.18344339e-09] [ 1.18344339e-09 -6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 -6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 6.25398842e-10 7.09278020e-09] [-7.09278020e-09 1.18344339e-09 -6.25398842e-10] [-7.09278020e-09 -1.18344339e-09 6.25398842e-10] [ 7.09278020e-09 -1.18344339e-09 -6.25398842e-10] [ 7.09278020e-09 1.18344339e-09 6.25398842e-10] [-6.25398842e-10 -7.09278020e-09 1.18344339e-09] [ 6.25398842e-10 -7.09278020e-09 -1.18344339e-09] [-6.25398842e-10 7.09278020e-09 -1.18344339e-09] [ 6.25398842e-10 7.09278020e-09 1.18344339e-09] [ 1.18344339e-09 -6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 6.25398842e-10 -7.09278020e-09] [-1.18344339e-09 -6.25398842e-10 7.09278020e-09] [ 1.18344339e-09 6.25398842e-10 7.09278020e-09] [-7.09278020e-09 1.18344339e-09 -6.25398842e-10] [-7.09278020e-09 -1.18344339e-09 6.25398842e-10] [ 7.09278020e-09 -1.18344339e-09 -6.25398842e-10] [ 7.09278020e-09 1.18344339e-09 6.25398842e-10] [-6.25398842e-10 -7.09278020e-09 1.18344339e-09] [ 6.25398842e-10 -7.09278020e-09 -1.18344339e-09] [-6.25398842e-10 7.09278020e-09 -1.18344339e-09] [ 6.25398842e-10 7.09278020e-09 1.18344339e-09]] stress = [-4.61102072e-11 -4.61102072e-11 -4.61102072e-11 0.00000000e+00 0.00000000e+00 3.07210565e-34] energy per atom = -6.082963485273136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0