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: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== 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 17:39:24 -1664.437740 0.3732 BFGS: 1 17:39:25 -1664.550477 0.3737 BFGS: 2 17:39:25 -1664.734190 0.1815 BFGS: 3 17:39:25 -1664.930521 0.1189 BFGS: 4 17:39:27 -1664.975526 0.0655 BFGS: 5 17:39:28 -1664.980771 0.0236 BFGS: 6 17:39:29 -1664.980931 0.0235 BFGS: 7 17:39:30 -1664.980977 0.0231 BFGS: 8 17:39:32 -1664.981070 0.0226 BFGS: 9 17:39:33 -1664.981227 0.0223 BFGS: 10 17:39:34 -1664.981441 0.0222 BFGS: 11 17:39:35 -1664.981788 0.0225 BFGS: 12 17:39:36 -1664.982285 0.0229 BFGS: 13 17:39:37 -1664.982958 0.0233 BFGS: 14 17:39:38 -1664.983903 0.0249 BFGS: 15 17:39:39 -1664.985564 0.0346 BFGS: 16 17:39:40 -1664.987660 0.0419 BFGS: 17 17:39:41 -1664.990003 0.0472 BFGS: 18 17:39:42 -1664.992532 0.0511 BFGS: 19 17:39:43 -1664.995195 0.0542 BFGS: 20 17:39:44 -1664.997958 0.0568 BFGS: 21 17:39:45 -1665.000798 0.0590 BFGS: 22 17:39:46 -1665.003700 0.0609 BFGS: 23 17:39:46 -1665.006652 0.0625 BFGS: 24 17:39:47 -1665.009645 0.0640 BFGS: 25 17:39:47 -1665.012672 0.0653 BFGS: 26 17:39:47 -1665.015730 0.0665 BFGS: 27 17:39:48 -1665.018813 0.0676 BFGS: 28 17:39:49 -1665.021919 0.0686 BFGS: 29 17:39:49 -1665.025045 0.0696 BFGS: 30 17:39:50 -1665.028189 0.0704 BFGS: 31 17:39:51 -1665.031349 0.0713 BFGS: 32 17:39:51 -1665.034523 0.0720 BFGS: 33 17:39:52 -1665.037711 0.0728 BFGS: 34 17:39:54 -1665.040911 0.0735 BFGS: 35 17:39:55 -1665.044121 0.0742 BFGS: 36 17:39:55 -1665.047343 0.0748 BFGS: 37 17:39:56 -1665.050574 0.0754 BFGS: 38 17:39:57 -1665.053813 0.0760 BFGS: 39 17:39:57 -1665.057061 0.0765 BFGS: 40 17:39:58 -1665.060317 0.0770 BFGS: 41 17:39:59 -1665.063579 0.0776 BFGS: 42 17:39:59 -1665.066848 0.0780 BFGS: 43 17:40:01 -1665.070124 0.0785 BFGS: 44 17:40:03 -1665.073405 0.0790 BFGS: 45 17:40:04 -1665.076692 0.0794 BFGS: 46 17:40:06 -1665.079984 0.0798 BFGS: 47 17:40:08 -1665.083281 0.0802 BFGS: 48 17:40:09 -1665.086582 0.0806 BFGS: 49 17:40:11 -1665.089887 0.0809 BFGS: 50 17:40:14 -1665.093197 0.0813 BFGS: 51 17:40:16 -1665.096510 0.0816 BFGS: 52 17:40:18 -1665.099826 0.0820 BFGS: 53 17:40:19 -1665.103146 0.0823 BFGS: 54 17:40:22 -1665.106469 0.0826 BFGS: 55 17:40:24 -1665.109795 0.0829 BFGS: 56 17:40:25 -1665.113123 0.0832 BFGS: 57 17:40:27 -1665.116454 0.0834 BFGS: 58 17:40:29 -1665.119787 0.0837 BFGS: 59 17:40:30 -1665.123122 0.0839 BFGS: 60 17:40:31 -1665.126458 0.0842 BFGS: 61 17:40:33 -1665.129796 0.0844 BFGS: 62 17:40:34 -1665.133136 0.0846 BFGS: 63 17:40:37 -1665.136476 0.0848 BFGS: 64 17:40:40 -1665.139818 0.0850 BFGS: 65 17:40:43 -1665.143160 0.0852 BFGS: 66 17:40:46 -1665.146503 0.0854 BFGS: 67 17:40:48 -1665.149845 0.0856 BFGS: 68 17:40:50 -1665.153188 0.0857 BFGS: 69 17:40:53 -1665.156531 0.0859 BFGS: 70 17:40:55 -1665.159873 0.0860 BFGS: 71 17:40:56 -1665.163214 0.0861 BFGS: 72 17:40:59 -1665.166555 0.0863 BFGS: 73 17:41:01 -1665.169894 0.0864 BFGS: 74 17:41:04 -1665.173232 0.0865 BFGS: 75 17:41:06 -1665.176568 0.0866 BFGS: 76 17:41:08 -1665.179903 0.0867 BFGS: 77 17:41:09 -1665.183236 0.0868 BFGS: 78 17:41:11 -1665.186566 0.0868 BFGS: 79 17:41:13 -1665.189894 0.0869 BFGS: 80 17:41:16 -1665.193219 0.0870 BFGS: 81 17:41:17 -1665.196541 0.0870 BFGS: 82 17:41:19 -1665.199860 0.0870 BFGS: 83 17:41:21 -1665.203175 0.0871 BFGS: 84 17:41:24 -1665.206487 0.0871 BFGS: 85 17:41:26 -1665.209795 0.0871 BFGS: 86 17:41:29 -1665.213100 0.0871 BFGS: 87 17:41:31 -1665.216400 0.0871 BFGS: 88 17:41:33 -1665.219696 0.0871 BFGS: 89 17:41:35 -1665.222987 0.0871 BFGS: 90 17:41:37 -1665.226273 0.0871 BFGS: 91 17:41:39 -1665.229555 0.0871 BFGS: 92 17:41:40 -1665.232831 0.0871 BFGS: 93 17:41:41 -1665.236101 0.0870 BFGS: 94 17:41:43 -1665.239366 0.0870 BFGS: 95 17:41:45 -1665.242625 0.0869 BFGS: 96 17:41:46 -1665.245877 0.0869 BFGS: 97 17:41:49 -1665.249123 0.0868 BFGS: 98 17:41:51 -1665.252363 0.0867 BFGS: 99 17:41:53 -1665.255595 0.0866 BFGS: 100 17:41:54 -1665.258820 0.0865 BFGS: 101 17:41:57 -1665.262038 0.0865 BFGS: 102 17:41:59 -1665.265248 0.0863 BFGS: 103 17:42:01 -1665.268450 0.0862 BFGS: 104 17:42:03 -1665.271644 0.0861 BFGS: 105 17:42:04 -1665.274829 0.0860 BFGS: 106 17:42:05 -1665.278005 0.0858 BFGS: 107 17:42:07 -1665.281173 0.0857 BFGS: 108 17:42:10 -1665.284331 0.0856 BFGS: 109 17:42:12 -1665.287480 0.0854 BFGS: 110 17:42:14 -1665.290619 0.0852 BFGS: 111 17:42:16 -1665.293748 0.0851 BFGS: 112 17:42:19 -1665.296866 0.0849 BFGS: 113 17:42:22 -1665.299973 0.0847 BFGS: 114 17:42:23 -1665.303069 0.0845 BFGS: 115 17:42:26 -1665.306155 0.0843 BFGS: 116 17:42:27 -1665.309230 0.0841 BFGS: 117 17:42:29 -1665.312294 0.0839 BFGS: 118 17:42:31 -1665.315346 0.0837 BFGS: 119 17:42:33 -1665.318387 0.0835 BFGS: 120 17:42:35 -1665.321416 0.0832 BFGS: 121 17:42:38 -1665.324433 0.0830 BFGS: 122 17:42:40 -1665.327439 0.0828 BFGS: 123 17:42:42 -1665.330432 0.0825 BFGS: 124 17:42:43 -1665.333413 0.0823 BFGS: 125 17:42:45 -1665.336381 0.0820 BFGS: 126 17:42:47 -1665.339336 0.0817 BFGS: 127 17:42:49 -1665.342278 0.0815 BFGS: 128 17:42:51 -1665.345206 0.0812 BFGS: 129 17:42:52 -1665.348120 0.0809 BFGS: 130 17:42:54 -1665.351020 0.0806 BFGS: 131 17:42:55 -1665.353905 0.0803 BFGS: 132 17:42:56 -1665.356777 0.0800 BFGS: 133 17:42:58 -1665.359633 0.0797 BFGS: 134 17:43:00 -1665.362475 0.0794 BFGS: 135 17:43:01 -1665.365302 0.0790 BFGS: 136 17:43:02 -1665.368113 0.0787 BFGS: 137 17:43:04 -1665.370909 0.0783 BFGS: 138 17:43:04 -1665.373688 0.0780 BFGS: 139 17:43:06 -1665.376451 0.0776 BFGS: 140 17:43:08 -1665.379197 0.0773 BFGS: 141 17:43:09 -1665.381927 0.0769 BFGS: 142 17:43:11 -1665.384638 0.0765 BFGS: 143 17:43:12 -1665.387332 0.0761 BFGS: 144 17:43:13 -1665.390008 0.0757 BFGS: 145 17:43:15 -1665.392666 0.0753 BFGS: 146 17:43:16 -1665.395304 0.0748 BFGS: 147 17:43:18 -1665.397924 0.0744 BFGS: 148 17:43:20 -1665.400524 0.0740 BFGS: 149 17:43:22 -1665.403104 0.0735 BFGS: 150 17:43:23 -1665.405664 0.0730 BFGS: 151 17:43:25 -1665.408203 0.0726 BFGS: 152 17:43:27 -1665.410721 0.0721 BFGS: 153 17:43:29 -1665.413217 0.0716 BFGS: 154 17:43:30 -1665.415692 0.0711 BFGS: 155 17:43:32 -1665.418144 0.0706 BFGS: 156 17:43:33 -1665.420574 0.0701 BFGS: 157 17:43:35 -1665.422980 0.0695 BFGS: 158 17:43:37 -1665.425363 0.0690 BFGS: 159 17:43:38 -1665.427722 0.0684 BFGS: 160 17:43:40 -1665.430057 0.0678 BFGS: 161 17:43:42 -1665.432367 0.0673 BFGS: 162 17:43:43 -1665.434652 0.0667 BFGS: 163 17:43:45 -1665.436911 0.0661 BFGS: 164 17:43:48 -1665.439144 0.0654 BFGS: 165 17:43:49 -1665.441351 0.0648 BFGS: 166 17:43:52 -1665.443531 0.0642 BFGS: 167 17:43:54 -1665.445683 0.0635 BFGS: 168 17:43:55 -1665.447808 0.0629 BFGS: 169 17:43:57 -1665.449905 0.0622 BFGS: 170 17:43:59 -1665.451973 0.0615 BFGS: 171 17:44:01 -1665.454011 0.0608 BFGS: 172 17:44:03 -1665.456021 0.0601 BFGS: 173 17:44:05 -1665.458000 0.0594 BFGS: 174 17:44:07 -1665.459949 0.0586 BFGS: 175 17:44:08 -1665.461868 0.0579 BFGS: 176 17:44:10 -1665.463755 0.0571 BFGS: 177 17:44:11 -1665.465610 0.0563 BFGS: 178 17:44:13 -1665.467433 0.0555 BFGS: 179 17:44:15 -1665.469224 0.0547 BFGS: 180 17:44:17 -1665.470981 0.0539 BFGS: 181 17:44:19 -1665.472705 0.0530 BFGS: 182 17:44:20 -1665.474395 0.0522 BFGS: 183 17:44:22 -1665.476050 0.0513 BFGS: 184 17:44:24 -1665.477669 0.0504 BFGS: 185 17:44:26 -1665.479253 0.0495 BFGS: 186 17:44:28 -1665.480801 0.0486 BFGS: 187 17:44:30 -1665.482313 0.0477 BFGS: 188 17:44:31 -1665.483787 0.0467 BFGS: 189 17:44:33 -1665.485224 0.0458 BFGS: 190 17:44:34 -1665.486622 0.0448 BFGS: 191 17:44:36 -1665.487983 0.0438 BFGS: 192 17:44:38 -1665.489304 0.0428 BFGS: 193 17:44:39 -1665.490585 0.0418 BFGS: 194 17:44:41 -1665.491826 0.0407 BFGS: 195 17:44:43 -1665.493026 0.0396 BFGS: 196 17:44:45 -1665.494184 0.0385 BFGS: 197 17:44:47 -1665.495300 0.0374 BFGS: 198 17:44:49 -1665.496372 0.0363 BFGS: 199 17:44:50 -1665.497401 0.0351 BFGS: 200 17:44:52 -1665.498385 0.0339 BFGS: 201 17:44:54 -1665.499323 0.0327 BFGS: 202 17:44:56 -1665.500215 0.0314 BFGS: 203 17:44:57 -1665.501060 0.0301 BFGS: 204 17:44:59 -1665.501857 0.0288 BFGS: 205 17:45:00 -1665.502605 0.0275 BFGS: 206 17:45:02 -1665.503303 0.0261 BFGS: 207 17:45:04 -1665.503950 0.0246 BFGS: 208 17:45:06 -1665.504546 0.0232 BFGS: 209 17:45:08 -1665.505088 0.0216 BFGS: 210 17:45:10 -1665.505577 0.0201 BFGS: 211 17:45:12 -1665.506010 0.0184 BFGS: 212 17:45:14 -1665.506386 0.0170 BFGS: 213 17:45:16 -1665.506705 0.0156 BFGS: 214 17:45:18 -1665.506964 0.0140 BFGS: 215 17:45:20 -1665.507163 0.0123 BFGS: 216 17:45:21 -1665.507301 0.0104 BFGS: 217 17:45:24 -1665.507380 0.0080 BFGS: 218 17:45:27 -1665.507417 0.0069 BFGS: 219 17:45:28 -1665.507570 0.0026 BFGS: 220 17:45:30 -1665.507662 0.0010 BFGS: 221 17:45:31 -1665.507700 0.0009 BFGS: 222 17:45:32 -1665.507704 0.0002 BFGS: 223 17:45:34 -1665.507704 0.0001 BFGS: 224 17:45:36 -1665.507704 0.0001 BFGS: 225 17:45:37 -1665.507704 0.0000 BFGS: 226 17:45:39 -1665.507704 0.0000 BFGS: 227 17:45:41 -1665.507704 0.0000 BFGS: 228 17:45:43 -1665.507704 0.0000 BFGS: 229 17:45:44 -1665.507704 0.0000 BFGS: 230 17:45:46 -1665.507704 0.0000 Minimization converged after 230 steps. Maximum force component: 7.626323516661185e-09 eV/Angstrom Maximum stress component: 5.64433615504014e-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 4.94238277e-02 7.54579759e-01] [5.19501471e-36 9.50576172e-01 7.54579759e-01] [4.92628486e-37 4.94238277e-02 2.45420241e-01] [4.17822140e-36 9.50576172e-01 2.45420241e-01] [7.54579759e-01 1.00000000e+00 4.94238277e-02] [7.54579759e-01 1.00000000e+00 9.50576172e-01] [2.45420241e-01 1.00000000e+00 4.94238277e-02] [2.45420241e-01 1.00000000e+00 9.50576172e-01] [4.94238277e-02 7.54579759e-01 0.00000000e+00] [9.50576172e-01 7.54579759e-01 4.96156574e-36] [4.94238277e-02 2.45420241e-01 4.30532459e-37] [9.50576172e-01 2.45420241e-01 3.81541187e-36] [0.00000000e+00 5.49423828e-01 2.54579759e-01] [2.40138807e-35 4.50576172e-01 2.54579759e-01] [0.00000000e+00 5.49423828e-01 7.45420241e-01] [0.00000000e+00 4.50576172e-01 7.45420241e-01] [7.54579759e-01 5.00000000e-01 5.49423828e-01] [7.54579759e-01 5.00000000e-01 4.50576172e-01] [2.45420241e-01 5.00000000e-01 5.49423828e-01] [2.45420241e-01 5.00000000e-01 4.50576172e-01] [4.94238277e-02 2.54579759e-01 5.00000000e-01] [9.50576172e-01 2.54579759e-01 5.00000000e-01] [4.94238277e-02 7.45420241e-01 5.00000000e-01] [9.50576172e-01 7.45420241e-01 5.00000000e-01] [5.00000000e-01 4.94238277e-02 2.54579759e-01] [5.00000000e-01 9.50576172e-01 2.54579759e-01] [5.00000000e-01 4.94238277e-02 7.45420241e-01] [5.00000000e-01 9.50576172e-01 7.45420241e-01] [2.54579759e-01 1.00000000e+00 5.49423828e-01] [2.54579759e-01 1.00000000e+00 4.50576172e-01] [7.45420241e-01 1.00000000e+00 5.49423828e-01] [7.45420241e-01 1.00000000e+00 4.50576172e-01] [5.49423828e-01 7.54579759e-01 5.00000000e-01] [4.50576172e-01 7.54579759e-01 5.00000000e-01] [5.49423828e-01 2.45420241e-01 5.00000000e-01] [4.50576172e-01 2.45420241e-01 5.00000000e-01] [5.00000000e-01 5.49423828e-01 7.54579759e-01] [5.00000000e-01 4.50576172e-01 7.54579759e-01] [5.00000000e-01 5.49423828e-01 2.45420241e-01] [5.00000000e-01 4.50576172e-01 2.45420241e-01] [2.54579759e-01 5.00000000e-01 4.94238277e-02] [2.54579759e-01 5.00000000e-01 9.50576172e-01] [7.45420241e-01 5.00000000e-01 4.94238277e-02] [7.45420241e-01 5.00000000e-01 9.50576172e-01] [5.49423828e-01 2.54579759e-01 0.00000000e+00] [4.50576172e-01 2.54579759e-01 4.98628321e-36] [5.49423828e-01 7.45420241e-01 3.94896460e-37] [4.50576172e-01 7.45420241e-01 3.82256069e-36] [6.00463830e-01 7.86346146e-01 5.82608525e-01] [3.99536170e-01 2.13653854e-01 5.82608525e-01] [3.99536170e-01 7.86346146e-01 4.17391475e-01] [6.00463830e-01 2.13653854e-01 4.17391475e-01] [5.82608525e-01 6.00463830e-01 7.86346146e-01] [5.82608525e-01 3.99536170e-01 2.13653854e-01] [4.17391475e-01 3.99536170e-01 7.86346146e-01] 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-3.12545735e-09] [-2.21389945e-09 7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 -7.37076227e-10 3.12545735e-09] [-3.12545735e-09 2.21389945e-09 7.37076227e-10] [-3.12545735e-09 -2.21389945e-09 -7.37076227e-10] [ 3.12545735e-09 -2.21389945e-09 7.37076227e-10] [ 3.12545735e-09 2.21389945e-09 -7.37076227e-10] [ 7.37076227e-10 -3.12545735e-09 2.21389945e-09] [-7.37076227e-10 -3.12545735e-09 -2.21389945e-09] [ 7.37076227e-10 3.12545735e-09 -2.21389945e-09] [-7.37076227e-10 3.12545735e-09 2.21389945e-09] [ 2.21389945e-09 7.37076227e-10 -3.12545735e-09] [-2.21389945e-09 -7.37076227e-10 -3.12545735e-09] [-2.21389945e-09 7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 -7.37076227e-10 3.12545735e-09] [-3.12545735e-09 2.21389945e-09 7.37076227e-10] [-3.12545735e-09 -2.21389945e-09 -7.37076227e-10] [ 3.12545735e-09 -2.21389945e-09 7.37076227e-10] [ 3.12545735e-09 2.21389945e-09 -7.37076227e-10] [ 7.37076227e-10 -3.12545735e-09 2.21389945e-09] [-7.37076227e-10 -3.12545735e-09 -2.21389945e-09] [ 7.37076227e-10 3.12545735e-09 -2.21389945e-09] [-7.37076227e-10 3.12545735e-09 2.21389945e-09] [ 2.21389945e-09 7.37076227e-10 -3.12545735e-09] [-2.21389945e-09 -7.37076227e-10 -3.12545735e-09] [-2.21389945e-09 7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 -7.37076227e-10 3.12545735e-09] [-3.12545735e-09 2.21389945e-09 7.37076227e-10] [-3.12545735e-09 -2.21389945e-09 -7.37076227e-10] [ 3.12545735e-09 -2.21389945e-09 7.37076227e-10] [ 3.12545735e-09 2.21389945e-09 -7.37076227e-10] [ 7.37076227e-10 -3.12545735e-09 2.21389945e-09] [-7.37076227e-10 -3.12545735e-09 -2.21389945e-09] [ 7.37076227e-10 3.12545735e-09 -2.21389945e-09] [-7.37076227e-10 3.12545735e-09 2.21389945e-09] [-2.21389945e-09 -7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 -7.37076227e-10 -3.12545735e-09] [-2.21389945e-09 7.37076227e-10 -3.12545735e-09] [ 3.12545735e-09 -2.21389945e-09 -7.37076227e-10] [ 3.12545735e-09 2.21389945e-09 7.37076227e-10] [-3.12545735e-09 2.21389945e-09 -7.37076227e-10] [-3.12545735e-09 -2.21389945e-09 7.37076227e-10] [-7.37076227e-10 3.12545735e-09 -2.21389945e-09] [ 7.37076227e-10 3.12545735e-09 2.21389945e-09] [-7.37076227e-10 -3.12545735e-09 2.21389945e-09] [ 7.37076227e-10 -3.12545735e-09 -2.21389945e-09] [-2.21389945e-09 -7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 -7.37076227e-10 -3.12545735e-09] [-2.21389945e-09 7.37076227e-10 -3.12545735e-09] [ 3.12545735e-09 -2.21389945e-09 -7.37076227e-10] [ 3.12545735e-09 2.21389945e-09 7.37076227e-10] [-3.12545735e-09 2.21389945e-09 -7.37076227e-10] [-3.12545735e-09 -2.21389945e-09 7.37076227e-10] [-7.37076227e-10 3.12545735e-09 -2.21389945e-09] [ 7.37076227e-10 3.12545735e-09 2.21389945e-09] [-7.37076227e-10 -3.12545735e-09 2.21389945e-09] [ 7.37076227e-10 -3.12545735e-09 -2.21389945e-09] [-2.21389945e-09 -7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 -7.37076227e-10 -3.12545735e-09] [-2.21389945e-09 7.37076227e-10 -3.12545735e-09] [ 3.12545735e-09 -2.21389945e-09 -7.37076227e-10] [ 3.12545735e-09 2.21389945e-09 7.37076227e-10] [-3.12545735e-09 2.21389945e-09 -7.37076227e-10] [-3.12545735e-09 -2.21389945e-09 7.37076227e-10] [-7.37076227e-10 3.12545735e-09 -2.21389945e-09] [ 7.37076227e-10 3.12545735e-09 2.21389945e-09] [-7.37076227e-10 -3.12545735e-09 2.21389945e-09] [ 7.37076227e-10 -3.12545735e-09 -2.21389945e-09] [-2.21389945e-09 -7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 7.37076227e-10 3.12545735e-09] [ 2.21389945e-09 -7.37076227e-10 -3.12545735e-09] [-2.21389945e-09 7.37076227e-10 -3.12545735e-09] [ 3.12545735e-09 -2.21389945e-09 -7.37076227e-10] [ 3.12545735e-09 2.21389945e-09 7.37076227e-10] [-3.12545735e-09 2.21389945e-09 -7.37076227e-10] [-3.12545735e-09 -2.21389945e-09 7.37076227e-10] [-7.37076227e-10 3.12545735e-09 -2.21389945e-09] [ 7.37076227e-10 3.12545735e-09 2.21389945e-09] [-7.37076227e-10 -3.12545735e-09 2.21389945e-09] [ 7.37076227e-10 -3.12545735e-09 -2.21389945e-09] [-3.31489720e-09 -2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 -2.48595562e-09 3.30052955e-09] [-3.31489720e-09 2.48595562e-09 3.30052955e-09] [-3.30052955e-09 -3.31489720e-09 -2.48595562e-09] [-3.30052955e-09 3.31489720e-09 2.48595562e-09] [ 3.30052955e-09 3.31489720e-09 -2.48595562e-09] [ 3.30052955e-09 -3.31489720e-09 2.48595562e-09] [-2.48595562e-09 -3.30052955e-09 -3.31489720e-09] [ 2.48595562e-09 -3.30052955e-09 3.31489720e-09] [-2.48595562e-09 3.30052955e-09 3.31489720e-09] [ 2.48595562e-09 3.30052955e-09 -3.31489720e-09] [-3.31489720e-09 -2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 -2.48595562e-09 3.30052955e-09] [-3.31489720e-09 2.48595562e-09 3.30052955e-09] [-3.30052955e-09 -3.31489720e-09 -2.48595562e-09] [-3.30052955e-09 3.31489720e-09 2.48595562e-09] [ 3.30052955e-09 3.31489720e-09 -2.48595562e-09] [ 3.30052955e-09 -3.31489720e-09 2.48595562e-09] [-2.48595562e-09 -3.30052955e-09 -3.31489720e-09] [ 2.48595562e-09 -3.30052955e-09 3.31489720e-09] [-2.48595562e-09 3.30052955e-09 3.31489720e-09] [ 2.48595562e-09 3.30052955e-09 -3.31489720e-09] [-3.31489720e-09 -2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 -2.48595562e-09 3.30052955e-09] [-3.31489720e-09 2.48595562e-09 3.30052955e-09] [-3.30052955e-09 -3.31489720e-09 -2.48595562e-09] [-3.30052955e-09 3.31489720e-09 2.48595562e-09] [ 3.30052955e-09 3.31489720e-09 -2.48595562e-09] [ 3.30052955e-09 -3.31489720e-09 2.48595562e-09] [-2.48595562e-09 -3.30052955e-09 -3.31489720e-09] [ 2.48595562e-09 -3.30052955e-09 3.31489720e-09] [-2.48595562e-09 3.30052955e-09 3.31489720e-09] [ 2.48595562e-09 3.30052955e-09 -3.31489720e-09] [-3.31489720e-09 -2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 -2.48595562e-09 3.30052955e-09] [-3.31489720e-09 2.48595562e-09 3.30052955e-09] [-3.30052955e-09 -3.31489720e-09 -2.48595562e-09] [-3.30052955e-09 3.31489720e-09 2.48595562e-09] [ 3.30052955e-09 3.31489720e-09 -2.48595562e-09] [ 3.30052955e-09 -3.31489720e-09 2.48595562e-09] [-2.48595562e-09 -3.30052955e-09 -3.31489720e-09] [ 2.48595562e-09 -3.30052955e-09 3.31489720e-09] [-2.48595562e-09 3.30052955e-09 3.31489720e-09] [ 2.48595562e-09 3.30052955e-09 -3.31489720e-09] [ 3.31489720e-09 2.48595562e-09 3.30052955e-09] [-3.31489720e-09 -2.48595562e-09 3.30052955e-09] [-3.31489720e-09 2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 -2.48595562e-09 -3.30052955e-09] [ 3.30052955e-09 3.31489720e-09 2.48595562e-09] [ 3.30052955e-09 -3.31489720e-09 -2.48595562e-09] [-3.30052955e-09 -3.31489720e-09 2.48595562e-09] [-3.30052955e-09 3.31489720e-09 -2.48595562e-09] [ 2.48595562e-09 3.30052955e-09 3.31489720e-09] [-2.48595562e-09 3.30052955e-09 -3.31489720e-09] [ 2.48595562e-09 -3.30052955e-09 -3.31489720e-09] [-2.48595562e-09 -3.30052955e-09 3.31489720e-09] [ 3.31489720e-09 2.48595562e-09 3.30052955e-09] [-3.31489720e-09 -2.48595562e-09 3.30052955e-09] [-3.31489720e-09 2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 -2.48595562e-09 -3.30052955e-09] [ 3.30052955e-09 3.31489720e-09 2.48595562e-09] [ 3.30052955e-09 -3.31489720e-09 -2.48595562e-09] [-3.30052955e-09 -3.31489720e-09 2.48595562e-09] [-3.30052955e-09 3.31489720e-09 -2.48595562e-09] [ 2.48595562e-09 3.30052955e-09 3.31489720e-09] [-2.48595562e-09 3.30052955e-09 -3.31489720e-09] [ 2.48595562e-09 -3.30052955e-09 -3.31489720e-09] [-2.48595562e-09 -3.30052955e-09 3.31489720e-09] [ 3.31489720e-09 2.48595562e-09 3.30052955e-09] [-3.31489720e-09 -2.48595562e-09 3.30052955e-09] [-3.31489720e-09 2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 -2.48595562e-09 -3.30052955e-09] [ 3.30052955e-09 3.31489720e-09 2.48595562e-09] [ 3.30052955e-09 -3.31489720e-09 -2.48595562e-09] [-3.30052955e-09 -3.31489720e-09 2.48595562e-09] [-3.30052955e-09 3.31489720e-09 -2.48595562e-09] [ 2.48595562e-09 3.30052955e-09 3.31489720e-09] [-2.48595562e-09 3.30052955e-09 -3.31489720e-09] [ 2.48595562e-09 -3.30052955e-09 -3.31489720e-09] [-2.48595562e-09 -3.30052955e-09 3.31489720e-09] [ 3.31489720e-09 2.48595562e-09 3.30052955e-09] [-3.31489720e-09 -2.48595562e-09 3.30052955e-09] [-3.31489720e-09 2.48595562e-09 -3.30052955e-09] [ 3.31489720e-09 -2.48595562e-09 -3.30052955e-09] [ 3.30052955e-09 3.31489720e-09 2.48595562e-09] [ 3.30052955e-09 -3.31489720e-09 -2.48595562e-09] [-3.30052955e-09 -3.31489720e-09 2.48595562e-09] [-3.30052955e-09 3.31489720e-09 -2.48595562e-09] [ 2.48595562e-09 3.30052955e-09 3.31489720e-09] [-2.48595562e-09 3.30052955e-09 -3.31489720e-09] [ 2.48595562e-09 -3.30052955e-09 -3.31489720e-09] [-2.48595562e-09 -3.30052955e-09 3.31489720e-09]] stress = [5.64433616e-11 5.64433616e-11 5.64433616e-11 0.00000000e+00 0.00000000e+00 3.22554768e-34] energy per atom = -6.939615434005872 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0