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 16:47:07 -1747.210826 1.3995 BFGS: 1 16:47:08 -1750.290158 0.8803 BFGS: 2 16:47:08 -1752.330504 0.9994 BFGS: 3 16:47:09 -1760.519495 1.1424 BFGS: 4 16:47:10 -1767.750008 0.7160 BFGS: 5 16:47:11 -1770.302734 0.0760 BFGS: 6 16:47:12 -1770.323020 0.0425 BFGS: 7 16:47:12 -1770.324573 0.0298 BFGS: 8 16:47:13 -1770.325242 0.0241 BFGS: 9 16:47:14 -1770.325757 0.0228 BFGS: 10 16:47:14 -1770.326708 0.0221 BFGS: 11 16:47:15 -1770.327019 0.0237 BFGS: 12 16:47:15 -1770.327133 0.0252 BFGS: 13 16:47:16 -1770.327212 0.0261 BFGS: 14 16:47:16 -1770.327372 0.0270 BFGS: 15 16:47:17 -1770.327593 0.0273 BFGS: 16 16:47:17 -1770.327887 0.0265 BFGS: 17 16:47:18 -1770.328282 0.0249 BFGS: 18 16:47:18 -1770.329010 0.0224 BFGS: 19 16:47:19 -1770.330661 0.0373 BFGS: 20 16:47:19 -1770.332898 0.0505 BFGS: 21 16:47:20 -1770.335404 0.0592 BFGS: 22 16:47:21 -1770.338122 0.0652 BFGS: 23 16:47:21 -1770.340994 0.0696 BFGS: 24 16:47:22 -1770.343979 0.0729 BFGS: 25 16:47:22 -1770.347052 0.0753 BFGS: 26 16:47:23 -1770.350188 0.0771 BFGS: 27 16:47:23 -1770.353370 0.0785 BFGS: 28 16:47:23 -1770.356588 0.0795 BFGS: 29 16:47:24 -1770.359831 0.0802 BFGS: 30 16:47:25 -1770.363090 0.0807 BFGS: 31 16:47:25 -1770.366359 0.0809 BFGS: 32 16:47:26 -1770.369630 0.0809 BFGS: 33 16:47:27 -1770.372898 0.0808 BFGS: 34 16:47:28 -1770.376158 0.0806 BFGS: 35 16:47:28 -1770.379404 0.0802 BFGS: 36 16:47:29 -1770.382634 0.0797 BFGS: 37 16:47:30 -1770.385843 0.0792 BFGS: 38 16:47:31 -1770.389028 0.0785 BFGS: 39 16:47:31 -1770.392186 0.0778 BFGS: 40 16:47:32 -1770.395314 0.0771 BFGS: 41 16:47:32 -1770.398411 0.0762 BFGS: 42 16:47:33 -1770.401476 0.0754 BFGS: 43 16:47:33 -1770.404506 0.0745 BFGS: 44 16:47:34 -1770.407498 0.0736 BFGS: 45 16:47:35 -1770.410455 0.0728 BFGS: 46 16:47:35 -1770.413378 0.0720 BFGS: 47 16:47:36 -1770.416268 0.0711 BFGS: 48 16:47:37 -1770.419123 0.0703 BFGS: 49 16:47:37 -1770.421944 0.0694 BFGS: 50 16:47:38 -1770.424730 0.0686 BFGS: 51 16:47:38 -1770.427482 0.0677 BFGS: 52 16:47:39 -1770.430197 0.0668 BFGS: 53 16:47:39 -1770.432876 0.0659 BFGS: 54 16:47:40 -1770.435519 0.0650 BFGS: 55 16:47:40 -1770.438124 0.0641 BFGS: 56 16:47:41 -1770.440691 0.0632 BFGS: 57 16:47:41 -1770.443219 0.0622 BFGS: 58 16:47:42 -1770.445708 0.0613 BFGS: 59 16:47:43 -1770.448157 0.0603 BFGS: 60 16:47:44 -1770.450566 0.0593 BFGS: 61 16:47:44 -1770.452933 0.0583 BFGS: 62 16:47:45 -1770.455259 0.0573 BFGS: 63 16:47:46 -1770.457541 0.0562 BFGS: 64 16:47:46 -1770.459781 0.0552 BFGS: 65 16:47:47 -1770.461976 0.0541 BFGS: 66 16:47:48 -1770.464127 0.0530 BFGS: 67 16:47:48 -1770.466232 0.0519 BFGS: 68 16:47:49 -1770.468291 0.0508 BFGS: 69 16:47:50 -1770.470304 0.0497 BFGS: 70 16:47:51 -1770.472269 0.0485 BFGS: 71 16:47:51 -1770.474185 0.0473 BFGS: 72 16:47:52 -1770.476053 0.0462 BFGS: 73 16:47:52 -1770.477871 0.0449 BFGS: 74 16:47:52 -1770.479639 0.0437 BFGS: 75 16:47:53 -1770.481356 0.0425 BFGS: 76 16:47:53 -1770.483021 0.0412 BFGS: 77 16:47:54 -1770.484634 0.0400 BFGS: 78 16:47:55 -1770.486193 0.0387 BFGS: 79 16:47:55 -1770.487699 0.0374 BFGS: 80 16:47:56 -1770.489150 0.0360 BFGS: 81 16:47:57 -1770.490546 0.0347 BFGS: 82 16:47:58 -1770.491885 0.0333 BFGS: 83 16:47:58 -1770.493168 0.0319 BFGS: 84 16:47:59 -1770.494393 0.0305 BFGS: 85 16:48:00 -1770.495560 0.0291 BFGS: 86 16:48:01 -1770.496668 0.0277 BFGS: 87 16:48:01 -1770.497717 0.0262 BFGS: 88 16:48:02 -1770.498705 0.0247 BFGS: 89 16:48:02 -1770.499632 0.0232 BFGS: 90 16:48:03 -1770.500497 0.0217 BFGS: 91 16:48:04 -1770.501299 0.0202 BFGS: 92 16:48:05 -1770.502038 0.0186 BFGS: 93 16:48:06 -1770.502712 0.0170 BFGS: 94 16:48:07 -1770.503322 0.0154 BFGS: 95 16:48:08 -1770.503866 0.0138 BFGS: 96 16:48:08 -1770.504343 0.0121 BFGS: 97 16:48:09 -1770.504753 0.0104 BFGS: 98 16:48:09 -1770.505094 0.0086 BFGS: 99 16:48:10 -1770.505366 0.0069 BFGS: 100 16:48:10 -1770.505568 0.0050 BFGS: 101 16:48:11 -1770.505699 0.0031 BFGS: 102 16:48:11 -1770.505757 0.0011 BFGS: 103 16:48:12 -1770.505760 0.0006 BFGS: 104 16:48:12 -1770.505760 0.0005 BFGS: 105 16:48:13 -1770.505760 0.0001 BFGS: 106 16:48:13 -1770.505760 0.0001 BFGS: 107 16:48:14 -1770.505760 0.0000 BFGS: 108 16:48:15 -1770.505760 0.0000 BFGS: 109 16:48:15 -1770.505760 0.0000 BFGS: 110 16:48:16 -1770.505760 0.0000 BFGS: 111 16:48:16 -1770.505760 0.0000 BFGS: 112 16:48:17 -1770.505760 0.0000 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] 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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