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 16:16:26 -1664.437740 0.373222 BFGS: 1 16:16:27 -1664.550477 0.373675 BFGS: 2 16:16:27 -1664.734190 0.181540 BFGS: 3 16:16:28 -1664.930521 0.118929 BFGS: 4 16:16:29 -1664.975526 0.065513 BFGS: 5 16:16:29 -1664.980771 0.023562 BFGS: 6 16:16:30 -1664.980931 0.023477 BFGS: 7 16:16:32 -1664.980977 0.023134 BFGS: 8 16:16:34 -1664.981070 0.022625 BFGS: 9 16:16:34 -1664.981227 0.022257 BFGS: 10 16:16:36 -1664.981441 0.022205 BFGS: 11 16:16:37 -1664.981788 0.022452 BFGS: 12 16:16:39 -1664.982285 0.022898 BFGS: 13 16:16:40 -1664.982958 0.023326 BFGS: 14 16:16:41 -1664.983903 0.024926 BFGS: 15 16:16:42 -1664.985564 0.034605 BFGS: 16 16:16:44 -1664.987660 0.041926 BFGS: 17 16:16:45 -1664.990003 0.047151 BFGS: 18 16:16:46 -1664.992532 0.051108 BFGS: 19 16:16:48 -1664.995195 0.054246 BFGS: 20 16:16:49 -1664.997958 0.056824 BFGS: 21 16:16:50 -1665.000798 0.059000 BFGS: 22 16:16:52 -1665.003700 0.060875 BFGS: 23 16:16:53 -1665.006652 0.062520 BFGS: 24 16:16:54 -1665.009645 0.063984 BFGS: 25 16:16:55 -1665.012672 0.065303 BFGS: 26 16:16:56 -1665.015730 0.066502 BFGS: 27 16:16:57 -1665.018813 0.067601 BFGS: 28 16:16:58 -1665.021919 0.068617 BFGS: 29 16:17:00 -1665.025045 0.069560 BFGS: 30 16:17:00 -1665.028189 0.070441 BFGS: 31 16:17:01 -1665.031349 0.071268 BFGS: 32 16:17:02 -1665.034523 0.072048 BFGS: 33 16:17:03 -1665.037711 0.072786 BFGS: 34 16:17:04 -1665.040911 0.073486 BFGS: 35 16:17:05 -1665.044121 0.074151 BFGS: 36 16:17:06 -1665.047343 0.074784 BFGS: 37 16:17:07 -1665.050574 0.075388 BFGS: 38 16:17:08 -1665.053813 0.075965 BFGS: 39 16:17:09 -1665.057061 0.076517 BFGS: 40 16:17:10 -1665.060317 0.077046 BFGS: 41 16:17:12 -1665.063579 0.077552 BFGS: 42 16:17:13 -1665.066848 0.078038 BFGS: 43 16:17:13 -1665.070124 0.078505 BFGS: 44 16:17:13 -1665.073405 0.078953 BFGS: 45 16:17:14 -1665.076692 0.079383 BFGS: 46 16:17:15 -1665.079984 0.079796 BFGS: 47 16:17:17 -1665.083281 0.080193 BFGS: 48 16:17:17 -1665.086582 0.080576 BFGS: 49 16:17:18 -1665.089887 0.080944 BFGS: 50 16:17:19 -1665.093197 0.081298 BFGS: 51 16:17:20 -1665.096510 0.081639 BFGS: 52 16:17:21 -1665.099826 0.081967 BFGS: 53 16:17:22 -1665.103146 0.082283 BFGS: 54 16:17:23 -1665.106469 0.082585 BFGS: 55 16:17:25 -1665.109795 0.082877 BFGS: 56 16:17:25 -1665.113123 0.083157 BFGS: 57 16:17:26 -1665.116454 0.083427 BFGS: 58 16:17:28 -1665.119787 0.083685 BFGS: 59 16:17:29 -1665.123122 0.083932 BFGS: 60 16:17:30 -1665.126458 0.084170 BFGS: 61 16:17:31 -1665.129796 0.084396 BFGS: 62 16:17:32 -1665.133136 0.084613 BFGS: 63 16:17:33 -1665.136476 0.084820 BFGS: 64 16:17:34 -1665.139818 0.085017 BFGS: 65 16:17:35 -1665.143160 0.085204 BFGS: 66 16:17:36 -1665.146503 0.085383 BFGS: 67 16:17:37 -1665.149845 0.085551 BFGS: 68 16:17:38 -1665.153188 0.085711 BFGS: 69 16:17:39 -1665.156531 0.085862 BFGS: 70 16:17:41 -1665.159873 0.086004 BFGS: 71 16:17:42 -1665.163214 0.086137 BFGS: 72 16:17:43 -1665.166555 0.086261 BFGS: 73 16:17:45 -1665.169894 0.086377 BFGS: 74 16:17:46 -1665.173232 0.086484 BFGS: 75 16:17:46 -1665.176568 0.086583 BFGS: 76 16:17:48 -1665.179903 0.086673 BFGS: 77 16:17:49 -1665.183236 0.086755 BFGS: 78 16:17:50 -1665.186566 0.086829 BFGS: 79 16:17:51 -1665.189894 0.086895 BFGS: 80 16:17:53 -1665.193219 0.086952 BFGS: 81 16:17:54 -1665.196541 0.087002 BFGS: 82 16:17:55 -1665.199860 0.087044 BFGS: 83 16:17:56 -1665.203175 0.087077 BFGS: 84 16:17:57 -1665.206487 0.087103 BFGS: 85 16:17:58 -1665.209795 0.087125 BFGS: 86 16:17:59 -1665.213100 0.087140 BFGS: 87 16:18:01 -1665.216400 0.087146 BFGS: 88 16:18:02 -1665.219696 0.087145 BFGS: 89 16:18:03 -1665.222987 0.087136 BFGS: 90 16:18:03 -1665.226273 0.087120 BFGS: 91 16:18:04 -1665.229555 0.087096 BFGS: 92 16:18:05 -1665.232831 0.087065 BFGS: 93 16:18:07 -1665.236101 0.087026 BFGS: 94 16:18:08 -1665.239366 0.086980 BFGS: 95 16:18:10 -1665.242625 0.086927 BFGS: 96 16:18:11 -1665.245877 0.086866 BFGS: 97 16:18:12 -1665.249123 0.086798 BFGS: 98 16:18:14 -1665.252363 0.086722 BFGS: 99 16:18:15 -1665.255595 0.086639 BFGS: 100 16:18:16 -1665.258820 0.086549 BFGS: 101 16:18:17 -1665.262038 0.086451 BFGS: 102 16:18:18 -1665.265248 0.086346 BFGS: 103 16:18:19 -1665.268450 0.086233 BFGS: 104 16:18:20 -1665.271644 0.086113 BFGS: 105 16:18:22 -1665.274829 0.085985 BFGS: 106 16:18:22 -1665.278005 0.085850 BFGS: 107 16:18:23 -1665.281173 0.085707 BFGS: 108 16:18:23 -1665.284331 0.085556 BFGS: 109 16:18:24 -1665.287480 0.085398 BFGS: 110 16:18:25 -1665.290619 0.085232 BFGS: 111 16:18:25 -1665.293748 0.085059 BFGS: 112 16:18:26 -1665.296866 0.084882 BFGS: 113 16:18:26 -1665.299973 0.084700 BFGS: 114 16:18:26 -1665.303069 0.084510 BFGS: 115 16:18:27 -1665.306155 0.084314 BFGS: 116 16:18:27 -1665.309230 0.084110 BFGS: 117 16:18:27 -1665.312294 0.083901 BFGS: 118 16:18:28 -1665.315346 0.083687 BFGS: 119 16:18:28 -1665.318387 0.083467 BFGS: 120 16:18:29 -1665.321416 0.083241 BFGS: 121 16:18:30 -1665.324433 0.083008 BFGS: 122 16:18:30 -1665.327439 0.082769 BFGS: 123 16:18:31 -1665.330432 0.082522 BFGS: 124 16:18:32 -1665.333413 0.082268 BFGS: 125 16:18:33 -1665.336381 0.082007 BFGS: 126 16:18:34 -1665.339336 0.081739 BFGS: 127 16:18:35 -1665.342278 0.081462 BFGS: 128 16:18:36 -1665.345206 0.081179 BFGS: 129 16:18:37 -1665.348120 0.080892 BFGS: 130 16:18:38 -1665.351020 0.080599 BFGS: 131 16:18:39 -1665.353905 0.080300 BFGS: 132 16:18:40 -1665.356777 0.079993 BFGS: 133 16:18:41 -1665.359633 0.079678 BFGS: 134 16:18:42 -1665.362475 0.079356 BFGS: 135 16:18:43 -1665.365302 0.079026 BFGS: 136 16:18:44 -1665.368113 0.078688 BFGS: 137 16:18:45 -1665.370909 0.078342 BFGS: 138 16:18:46 -1665.373688 0.077988 BFGS: 139 16:18:48 -1665.376451 0.077625 BFGS: 140 16:18:49 -1665.379197 0.077254 BFGS: 141 16:18:49 -1665.381927 0.076875 BFGS: 142 16:18:50 -1665.384638 0.076486 BFGS: 143 16:18:51 -1665.387332 0.076089 BFGS: 144 16:18:52 -1665.390008 0.075683 BFGS: 145 16:18:53 -1665.392666 0.075267 BFGS: 146 16:18:54 -1665.395304 0.074843 BFGS: 147 16:18:55 -1665.397924 0.074409 BFGS: 148 16:18:57 -1665.400524 0.073965 BFGS: 149 16:18:58 -1665.403104 0.073512 BFGS: 150 16:18:59 -1665.405664 0.073048 BFGS: 151 16:19:00 -1665.408203 0.072575 BFGS: 152 16:19:01 -1665.410721 0.072092 BFGS: 153 16:19:01 -1665.413217 0.071598 BFGS: 154 16:19:03 -1665.415692 0.071093 BFGS: 155 16:19:03 -1665.418144 0.070578 BFGS: 156 16:19:05 -1665.420574 0.070053 BFGS: 157 16:19:06 -1665.422980 0.069516 BFGS: 158 16:19:07 -1665.425363 0.068969 BFGS: 159 16:19:09 -1665.427722 0.068410 BFGS: 160 16:19:10 -1665.430057 0.067841 BFGS: 161 16:19:11 -1665.432367 0.067260 BFGS: 162 16:19:12 -1665.434652 0.066668 BFGS: 163 16:19:13 -1665.436911 0.066064 BFGS: 164 16:19:14 -1665.439144 0.065448 BFGS: 165 16:19:16 -1665.441351 0.064820 BFGS: 166 16:19:17 -1665.443531 0.064180 BFGS: 167 16:19:18 -1665.445683 0.063528 BFGS: 168 16:19:19 -1665.447808 0.062863 BFGS: 169 16:19:20 -1665.449905 0.062186 BFGS: 170 16:19:21 -1665.451973 0.061496 BFGS: 171 16:19:22 -1665.454011 0.060794 BFGS: 172 16:19:22 -1665.456021 0.060079 BFGS: 173 16:19:24 -1665.458000 0.059352 BFGS: 174 16:19:25 -1665.459949 0.058611 BFGS: 175 16:19:25 -1665.461868 0.057859 BFGS: 176 16:19:26 -1665.463755 0.057093 BFGS: 177 16:19:27 -1665.465610 0.056313 BFGS: 178 16:19:28 -1665.467433 0.055519 BFGS: 179 16:19:29 -1665.469224 0.054711 BFGS: 180 16:19:30 -1665.470981 0.053887 BFGS: 181 16:19:31 -1665.472705 0.053049 BFGS: 182 16:19:32 -1665.474395 0.052194 BFGS: 183 16:19:33 -1665.476050 0.051324 BFGS: 184 16:19:34 -1665.477669 0.050438 BFGS: 185 16:19:36 -1665.479253 0.049537 BFGS: 186 16:19:36 -1665.480801 0.048623 BFGS: 187 16:19:37 -1665.482313 0.047694 BFGS: 188 16:19:38 -1665.483787 0.046749 BFGS: 189 16:19:39 -1665.485224 0.045787 BFGS: 190 16:19:40 -1665.486622 0.044807 BFGS: 191 16:19:41 -1665.487983 0.043809 BFGS: 192 16:19:42 -1665.489304 0.042792 BFGS: 193 16:19:42 -1665.490585 0.041756 BFGS: 194 16:19:43 -1665.491826 0.040699 BFGS: 195 16:19:45 -1665.493026 0.039621 BFGS: 196 16:19:45 -1665.494184 0.038521 BFGS: 197 16:19:46 -1665.495300 0.037398 BFGS: 198 16:19:47 -1665.496372 0.036251 BFGS: 199 16:19:48 -1665.497401 0.035079 BFGS: 200 16:19:49 -1665.498385 0.033882 BFGS: 201 16:19:50 -1665.499323 0.032657 BFGS: 202 16:19:51 -1665.500215 0.031403 BFGS: 203 16:19:52 -1665.501060 0.030119 BFGS: 204 16:19:53 -1665.501857 0.028802 BFGS: 205 16:19:54 -1665.502605 0.027451 BFGS: 206 16:19:55 -1665.503303 0.026063 BFGS: 207 16:19:56 -1665.503950 0.024634 BFGS: 208 16:19:56 -1665.504546 0.023162 BFGS: 209 16:19:57 -1665.505088 0.021642 BFGS: 210 16:19:58 -1665.505577 0.020068 BFGS: 211 16:19:59 -1665.506010 0.018433 BFGS: 212 16:19:59 -1665.506386 0.016987 BFGS: 213 16:20:00 -1665.506705 0.015564 BFGS: 214 16:20:01 -1665.506964 0.014027 BFGS: 215 16:20:02 -1665.507163 0.012333 BFGS: 216 16:20:02 -1665.507301 0.010390 BFGS: 217 16:20:03 -1665.507380 0.007980 BFGS: 218 16:20:04 -1665.507417 0.006934 BFGS: 219 16:20:05 -1665.507570 0.002563 BFGS: 220 16:20:06 -1665.507662 0.001024 BFGS: 221 16:20:07 -1665.507700 0.000856 BFGS: 222 16:20:08 -1665.507704 0.000248 BFGS: 223 16:20:08 -1665.507704 0.000090 BFGS: 224 16:20:09 -1665.507704 0.000061 BFGS: 225 16:20:10 -1665.507704 0.000019 BFGS: 226 16:20:11 -1665.507704 0.000007 BFGS: 227 16:20:12 -1665.507704 0.000001 BFGS: 228 16:20:13 -1665.507704 0.000000 BFGS: 229 16:20:14 -1665.507704 0.000000 BFGS: 230 16:20:15 -1665.507704 0.000000 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] 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1.22900440e-49 -7.62632352e-09] [-8.97238703e-11 -1.22900440e-49 7.62632352e-09] [-8.97238703e-11 -1.22900440e-49 -7.62632352e-09] [ 7.62632352e-09 8.97238703e-11 0.00000000e+00] [-7.62632352e-09 8.97238703e-11 0.00000000e+00] [ 7.62632352e-09 -8.97238703e-11 0.00000000e+00] [-7.62632352e-09 -8.97238703e-11 0.00000000e+00] [ 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] [-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