element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 14:46:09 -921.130597 1.9598 BFGS: 1 14:46:10 -921.604010 1.0792 BFGS: 2 14:46:10 -921.825043 0.6683 BFGS: 3 14:46:10 -921.939332 0.5116 BFGS: 4 14:46:11 -922.032805 0.2958 BFGS: 5 14:46:11 -922.050879 0.2729 BFGS: 6 14:46:11 -922.056539 0.2617 BFGS: 7 14:46:11 -922.062804 0.2473 BFGS: 8 14:46:11 -922.072478 0.2263 BFGS: 9 14:46:11 -922.085123 0.2221 BFGS: 10 14:46:11 -922.103883 0.2405 BFGS: 11 14:46:11 -922.120304 0.2749 BFGS: 12 14:46:11 -922.138074 0.2809 BFGS: 13 14:46:11 -922.155880 0.2697 BFGS: 14 14:46:12 -922.175969 0.2474 BFGS: 15 14:46:12 -922.190925 0.2175 BFGS: 16 14:46:12 -922.205242 0.1919 BFGS: 17 14:46:12 -922.219941 0.1974 BFGS: 18 14:46:12 -922.229761 0.1990 BFGS: 19 14:46:12 -922.239680 0.1964 BFGS: 20 14:46:12 -922.244084 0.1882 BFGS: 21 14:46:12 -922.245536 0.1792 BFGS: 22 14:46:12 -922.250612 0.1629 BFGS: 23 14:46:12 -922.255234 0.1294 BFGS: 24 14:46:12 -922.260404 0.1429 BFGS: 25 14:46:13 -922.268228 0.1672 BFGS: 26 14:46:13 -922.274233 0.1683 BFGS: 27 14:46:13 -922.281900 0.1501 BFGS: 28 14:46:13 -922.288261 0.1159 BFGS: 29 14:46:13 -922.292394 0.0713 BFGS: 30 14:46:13 -922.294082 0.0494 BFGS: 31 14:46:13 -922.294258 0.0461 BFGS: 32 14:46:13 -922.294353 0.0401 BFGS: 33 14:46:13 -922.294609 0.0407 BFGS: 34 14:46:14 -922.295277 0.0467 BFGS: 35 14:46:14 -922.298427 0.0519 BFGS: 36 14:46:14 -922.308136 0.0514 BFGS: 37 14:46:14 -922.312576 0.0457 BFGS: 38 14:46:14 -922.314558 0.0343 BFGS: 39 14:46:14 -922.315618 0.0155 BFGS: 40 14:46:14 -922.315759 0.0066 BFGS: 41 14:46:14 -922.315810 0.0017 BFGS: 42 14:46:14 -922.315790 0.0008 BFGS: 43 14:46:15 -922.315799 0.0001 BFGS: 44 14:46:15 -922.315813 0.0000 BFGS: 45 14:46:15 -922.315824 0.0000 BFGS: 46 14:46:15 -922.315810 0.0000 BFGS: 47 14:46:15 -922.315792 0.0000 BFGS: 48 14:46:15 -922.315800 0.0000 BFGS: 49 14:46:15 -922.315805 0.0000 BFGS: 50 14:46:15 -922.315797 0.0000 BFGS: 51 14:46:15 -922.315799 0.0000 BFGS: 52 14:46:16 -922.315801 0.0000 BFGS: 53 14:46:16 -922.315796 0.0000 BFGS: 54 14:46:16 -922.315800 0.0000 BFGS: 55 14:46:16 -922.316195 0.0000 BFGS: 56 14:46:16 -922.315805 0.0000 BFGS: 57 14:46:16 -922.315794 0.0000 BFGS: 58 14:46:16 -922.315809 0.0000 BFGS: 59 14:46:17 -922.315803 0.0000 BFGS: 60 14:46:17 -922.315798 0.0000 BFGS: 61 14:46:17 -922.315804 0.0000 BFGS: 62 14:46:17 -922.315800 0.0000 BFGS: 63 14:46:17 -922.315802 0.0000 BFGS: 64 14:46:17 -922.315801 0.0000 BFGS: 65 14:46:18 -922.315801 0.0000 BFGS: 66 14:46:18 -922.315802 0.0000 BFGS: 67 14:46:18 -922.315801 0.0000 BFGS: 68 14:46:18 -922.315802 0.0000 BFGS: 69 14:46:18 -922.315801 0.0000 BFGS: 70 14:46:19 -922.315802 0.0000 BFGS: 71 14:46:19 -922.315801 0.0000 BFGS: 72 14:46:19 -922.316196 0.0000 BFGS: 73 14:46:19 -922.315814 0.0000 BFGS: 74 14:46:19 -922.315814 0.0000 BFGS: 75 14:46:20 -922.315805 0.0000 BFGS: 76 14:46:20 -922.315805 0.0000 BFGS: 77 14:46:20 -922.315820 0.0000 BFGS: 78 14:46:20 -922.315799 0.0000 BFGS: 79 14:46:21 -922.315809 0.0000 BFGS: 80 14:46:21 -922.315795 0.0000 BFGS: 81 14:46:21 -922.315816 0.0003 BFGS: 82 14:46:21 -922.315822 0.0001 BFGS: 83 14:46:21 -922.315808 0.0000 BFGS: 84 14:46:21 -922.315796 0.0000 BFGS: 85 14:46:21 -922.315815 0.0000 BFGS: 86 14:46:22 -922.315799 0.0000 BFGS: 87 14:46:22 -922.316190 0.0000 BFGS: 88 14:46:22 -922.315802 0.0000 BFGS: 89 14:46:22 -922.315797 0.0000 BFGS: 90 14:46:22 -922.315799 0.0000 BFGS: 91 14:46:22 -922.315792 0.0000 BFGS: 92 14:46:22 -922.315793 0.0000 BFGS: 93 14:46:22 -922.315803 0.0000 BFGS: 94 14:46:23 -922.315810 0.0000 BFGS: 95 14:46:23 -922.315793 0.0000 BFGS: 96 14:46:23 -922.315795 0.0000 BFGS: 97 14:46:23 -922.315803 0.0000 BFGS: 98 14:46:23 -922.315800 0.0000 BFGS: 99 14:46:24 -922.315800 0.0000 BFGS: 100 14:46:24 -922.315798 0.0000 BFGS: 101 14:46:24 -922.315800 0.0000 BFGS: 102 14:46:24 -922.315800 0.0000 BFGS: 103 14:46:25 -922.315798 0.0000 BFGS: 104 14:46:25 -922.315799 0.0000 BFGS: 105 14:46:25 -922.315798 0.0000 BFGS: 106 14:46:25 -922.315800 0.0000 BFGS: 107 14:46:25 -922.315799 0.0000 BFGS: 108 14:46:25 -922.315798 0.0000 BFGS: 109 14:46:26 -922.315800 0.0000 BFGS: 110 14:46:26 -922.315798 0.0000 BFGS: 111 14:46:26 -922.315800 0.0000 BFGS: 112 14:46:26 -922.315799 0.0000 BFGS: 113 14:46:26 -922.315798 0.0000 BFGS: 114 14:46:26 -922.315800 0.0000 BFGS: 115 14:46:27 -922.315799 0.0000 BFGS: 116 14:46:27 -922.315798 0.0000 BFGS: 117 14:46:27 -922.315800 0.0000 BFGS: 118 14:46:27 -922.315799 0.0000 BFGS: 119 14:46:27 -922.315798 0.0000 BFGS: 120 14:46:28 -922.315800 0.0000 BFGS: 121 14:46:28 -922.315799 0.0000 BFGS: 122 14:46:28 -922.315798 0.0000 BFGS: 123 14:46:28 -922.315800 0.0000 BFGS: 124 14:46:28 -922.315799 0.0000 BFGS: 125 14:46:28 -922.315798 0.0000 BFGS: 126 14:46:28 -922.315800 0.0000 BFGS: 127 14:46:28 -922.315799 0.0000 BFGS: 128 14:46:29 -922.315798 0.0000 BFGS: 129 14:46:29 -922.315800 0.0000 BFGS: 130 14:46:29 -922.315799 0.0000 BFGS: 131 14:46:29 -922.315798 0.0000 BFGS: 132 14:46:29 -922.315800 0.0000 BFGS: 133 14:46:29 -922.315799 0.0000 BFGS: 134 14:46:29 -922.315798 0.0000 BFGS: 135 14:46:30 -922.315800 0.0000 BFGS: 136 14:46:30 -922.315799 0.0000 BFGS: 137 14:46:30 -922.315798 0.0000 BFGS: 138 14:46:30 -922.315800 0.0000 BFGS: 139 14:46:30 -922.315799 0.0000 BFGS: 140 14:46:30 -922.315798 0.0000 BFGS: 141 14:46:31 -922.315800 0.0000 BFGS: 142 14:46:31 -922.315799 0.0000 BFGS: 143 14:46:31 -922.315798 0.0000 BFGS: 144 14:46:31 -922.315800 0.0000 BFGS: 145 14:46:31 -922.315799 0.0000 BFGS: 146 14:46:31 -922.315798 0.0000 BFGS: 147 14:46:31 -922.315800 0.0000 BFGS: 148 14:46:31 -922.315799 0.0000 BFGS: 149 14:46:32 -922.315798 0.0000 BFGS: 150 14:46:32 -922.315800 0.0000 BFGS: 151 14:46:32 -922.315799 0.0000 BFGS: 152 14:46:32 -922.315798 0.0000 BFGS: 153 14:46:32 -922.315800 0.0000 BFGS: 154 14:46:32 -922.315799 0.0000 BFGS: 155 14:46:32 -922.315798 0.0000 BFGS: 156 14:46:33 -922.315800 0.0000 BFGS: 157 14:46:33 -922.316194 0.0000 BFGS: 158 14:46:33 -922.315796 0.0000 BFGS: 159 14:46:33 -922.316187 0.0000 BFGS: 160 14:46:33 -922.315799 0.0000 BFGS: 161 14:46:33 -922.315804 0.0000 BFGS: 162 14:46:33 -922.315805 0.0000 BFGS: 163 14:46:34 -922.315793 0.0000 BFGS: 164 14:46:34 -922.315791 0.0000 BFGS: 165 14:46:34 -922.315813 0.0000 BFGS: 166 14:46:34 -922.315812 0.0000 BFGS: 167 14:46:34 -922.315817 0.0000 BFGS: 168 14:46:34 -922.315813 0.0000 BFGS: 169 14:46:35 -922.315817 0.0000 BFGS: 170 14:46:35 -922.315815 0.0000 BFGS: 171 14:46:35 -922.315815 0.0000 BFGS: 172 14:46:35 -922.315815 0.0000 BFGS: 173 14:46:35 -922.315815 0.0000 BFGS: 174 14:46:35 -922.315816 0.0000 BFGS: 175 14:46:36 -922.315815 0.0000 BFGS: 176 14:46:36 -922.315815 0.0000 BFGS: 177 14:46:36 -922.315815 0.0000 BFGS: 178 14:46:36 -922.315815 0.0000 BFGS: 179 14:46:36 -922.315816 0.0000 BFGS: 180 14:46:36 -922.315815 0.0000 BFGS: 181 14:46:37 -922.315815 0.0000 BFGS: 182 14:46:37 -922.315815 0.0000 BFGS: 183 14:46:37 -922.315815 0.0000 BFGS: 184 14:46:37 -922.315816 0.0000 BFGS: 185 14:46:37 -922.315815 0.0000 BFGS: 186 14:46:38 -922.315815 0.0000 BFGS: 187 14:46:38 -922.315815 0.0000 BFGS: 188 14:46:38 -922.315815 0.0000 BFGS: 189 14:46:38 -922.315816 0.0000 BFGS: 190 14:46:38 -922.315815 0.0000 BFGS: 191 14:46:38 -922.315815 0.0000 BFGS: 192 14:46:39 -922.315815 0.0000 BFGS: 193 14:46:39 -922.315815 0.0000 BFGS: 194 14:46:39 -922.315816 0.0000 BFGS: 195 14:46:39 -922.315815 0.0000 BFGS: 196 14:46:39 -922.315815 0.0000 BFGS: 197 14:46:39 -922.315815 0.0000 BFGS: 198 14:46:39 -922.315815 0.0000 BFGS: 199 14:46:40 -922.315816 0.0000 BFGS: 200 14:46:40 -922.315815 0.0000 BFGS: 201 14:46:40 -922.315815 0.0000 BFGS: 202 14:46:40 -922.315815 0.0000 BFGS: 203 14:46:40 -922.315815 0.0000 BFGS: 204 14:46:40 -922.315816 0.0000 BFGS: 205 14:46:40 -922.315815 0.0000 BFGS: 206 14:46:41 -922.315815 0.0000 BFGS: 207 14:46:41 -922.315815 0.0000 BFGS: 208 14:46:41 -922.315815 0.0000 BFGS: 209 14:46:41 -922.315816 0.0000 BFGS: 210 14:46:41 -922.315815 0.0000 BFGS: 211 14:46:42 -922.315815 0.0000 BFGS: 212 14:46:42 -922.315815 0.0000 BFGS: 213 14:46:42 -922.315815 0.0000 BFGS: 214 14:46:42 -922.315816 0.0000 BFGS: 215 14:46:43 -922.315815 0.0000 BFGS: 216 14:46:43 -922.315815 0.0000 BFGS: 217 14:46:43 -922.315815 0.0000 BFGS: 218 14:46:43 -922.315815 0.0000 BFGS: 219 14:46:44 -922.315816 0.0000 BFGS: 220 14:46:44 -922.315815 0.0000 BFGS: 221 14:46:44 -922.316209 0.0000 BFGS: 222 14:46:44 -922.315801 0.0000 BFGS: 223 14:46:44 -922.315807 0.0000 BFGS: 224 14:46:45 -922.315806 0.0000 BFGS: 225 14:46:45 -922.315811 0.0000 BFGS: 226 14:46:45 -922.315803 0.0000 BFGS: 227 14:46:45 -922.315799 0.0000 BFGS: 228 14:46:46 -922.315795 0.0000 BFGS: 229 14:46:46 -922.315793 0.0000 BFGS: 230 14:46:46 -922.315794 0.0000 BFGS: 231 14:46:46 -922.315794 0.0000 BFGS: 232 14:46:46 -922.315793 0.0000 BFGS: 233 14:46:47 -922.315794 0.0000 BFGS: 234 14:46:47 -922.315796 0.0000 BFGS: 235 14:46:47 -922.315789 0.0000 BFGS: 236 14:46:47 -922.315797 0.0000 BFGS: 237 14:46:48 -922.315794 0.0000 BFGS: 238 14:46:48 -922.315797 0.0000 BFGS: 239 14:46:48 -922.315790 0.0000 BFGS: 240 14:46:48 -922.316192 0.0000 BFGS: 241 14:46:48 -922.315808 0.0000 BFGS: 242 14:46:48 -922.315807 0.0000 BFGS: 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15:19:22 -922.315804 0.0000 BFGS: 9958 15:19:22 -922.315810 0.0000 BFGS: 9959 15:19:22 -922.315804 0.0000 BFGS: 9960 15:19:22 -922.315810 0.0000 BFGS: 9961 15:19:23 -922.316198 0.0000 BFGS: 9962 15:19:23 -922.315810 0.0000 BFGS: 9963 15:19:23 -922.315804 0.0000 BFGS: 9964 15:19:23 -922.315810 0.0000 BFGS: 9965 15:19:23 -922.315804 0.0000 BFGS: 9966 15:19:23 -922.315810 0.0000 BFGS: 9967 15:19:23 -922.315804 0.0000 BFGS: 9968 15:19:23 -922.315810 0.0000 BFGS: 9969 15:19:23 -922.315804 0.0000 BFGS: 9970 15:19:23 -922.315810 0.0000 BFGS: 9971 15:19:24 -922.315804 0.0000 BFGS: 9972 15:19:24 -922.315810 0.0000 BFGS: 9973 15:19:24 -922.315804 0.0000 BFGS: 9974 15:19:24 -922.315810 0.0000 BFGS: 9975 15:19:24 -922.315804 0.0000 BFGS: 9976 15:19:24 -922.315810 0.0000 BFGS: 9977 15:19:24 -922.315804 0.0000 BFGS: 9978 15:19:25 -922.315810 0.0000 BFGS: 9979 15:19:25 -922.315804 0.0000 BFGS: 9980 15:19:25 -922.315810 0.0000 BFGS: 9981 15:19:25 -922.315804 0.0000 BFGS: 9982 15:19:25 -922.315810 0.0000 BFGS: 9983 15:19:26 -922.315804 0.0000 BFGS: 9984 15:19:26 -922.315810 0.0000 BFGS: 9985 15:19:26 -922.315804 0.0000 BFGS: 9986 15:19:26 -922.315810 0.0000 BFGS: 9987 15:19:26 -922.315804 0.0000 BFGS: 9988 15:19:27 -922.315810 0.0000 BFGS: 9989 15:19:27 -922.315804 0.0000 BFGS: 9990 15:19:27 -922.315810 0.0000 BFGS: 9991 15:19:27 -922.315804 0.0000 BFGS: 9992 15:19:27 -922.315810 0.0000 BFGS: 9993 15:19:27 -922.315804 0.0000 BFGS: 9994 15:19:27 -922.315810 0.0000 BFGS: 9995 15:19:28 -922.315804 0.0000 BFGS: 9996 15:19:28 -922.315810 0.0000 BFGS: 9997 15:19:28 -922.315804 0.0000 BFGS: 9998 15:19:28 -922.315810 0.0000 BFGS: 9999 15:19:28 -922.315804 0.0000 BFGS: 10000 15:19:28 -922.315810 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.088509415247603e-06 eV/Angstrom Maximum stress component: 5.60966481909926e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.17015329e-32 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.17673537e-32 7.50000000e-01] [2.17408567e-01 0.00000000e+00 0.00000000e+00] [2.82591433e-01 5.00000000e-01 6.36156177e-36] [7.82591433e-01 1.33744067e-36 6.33595767e-37] [7.17408567e-01 5.00000000e-01 0.00000000e+00] [7.82591433e-01 5.00000000e-01 5.00000000e-01] [7.17408567e-01 0.00000000e+00 5.00000000e-01] [2.17408567e-01 5.00000000e-01 5.00000000e-01] [2.82591433e-01 2.66884719e-37 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.15342667e-01] [5.00000000e-01 5.00000000e-01 6.15342667e-01] [1.00000000e+00 0.00000000e+00 3.84657333e-01] [5.00000000e-01 5.00000000e-01 3.84657333e-01] [1.00000000e+00 5.00000000e-01 8.84657333e-01] [5.00000000e-01 0.00000000e+00 8.84657333e-01] [1.00000000e+00 5.00000000e-01 1.15342667e-01] [5.00000000e-01 0.00000000e+00 1.15342667e-01] [2.50000000e-01 2.50000000e-01 6.23194471e-01] [7.50000000e-01 2.50000000e-01 3.76805529e-01] [7.50000000e-01 2.50000000e-01 8.76805529e-01] [2.50000000e-01 2.50000000e-01 1.23194471e-01] [7.50000000e-01 7.50000000e-01 6.23194471e-01] [2.50000000e-01 7.50000000e-01 3.76805529e-01] [2.50000000e-01 7.50000000e-01 8.76805529e-01] [7.50000000e-01 7.50000000e-01 1.23194471e-01] [6.99394819e-01 6.34296208e-02 8.77908448e-01] [8.00605181e-01 4.36570379e-01 8.77908448e-01] [3.00605181e-01 6.34296208e-02 1.22091552e-01] [1.99394819e-01 4.36570379e-01 1.22091552e-01] [3.00605181e-01 4.36570379e-01 6.22091552e-01] [1.99394819e-01 6.34296208e-02 6.22091552e-01] [6.99394819e-01 4.36570379e-01 3.77908448e-01] [8.00605181e-01 6.34296208e-02 3.77908448e-01] [1.99394819e-01 5.63429621e-01 8.77908448e-01] [3.00605181e-01 9.36570379e-01 8.77908448e-01] [8.00605181e-01 5.63429621e-01 1.22091552e-01] [6.99394819e-01 9.36570379e-01 1.22091552e-01] [8.00605181e-01 9.36570379e-01 6.22091552e-01] [6.99394819e-01 5.63429621e-01 6.22091552e-01] [1.99394819e-01 9.36570379e-01 3.77908448e-01] [3.00605181e-01 5.63429621e-01 3.77908448e-01]] cellpar = Cell([7.653246813602154, 8.346120414854404, 11.39865512713293]) forces = [[ 1.26612348e-23 2.76149960e-23 -3.01719889e-22] [-3.79837043e-23 -2.76149960e-23 2.11203922e-21] [ 6.33061739e-24 1.38074980e-23 -9.05159667e-22] [-1.26612348e-23 -2.76149960e-23 1.20687956e-21] [ 3.79837043e-23 2.76149960e-23 -3.01719889e-22] [-1.26612348e-23 0.00000000e+00 2.71547900e-21] [ 1.26612348e-23 2.76149960e-23 1.20687956e-21] [-6.33061739e-24 -1.38074980e-23 -1.50859944e-21] [ 7.08850942e-06 0.00000000e+00 -7.19356272e-29] [-7.08850942e-06 -6.58392811e-30 7.19356272e-29] [-7.08850942e-06 0.00000000e+00 -7.19356272e-29] [ 7.08850942e-06 1.31678562e-29 7.19356272e-29] [-7.08850942e-06 -1.31678562e-29 7.19356272e-29] [ 7.08850942e-06 0.00000000e+00 -7.19356272e-29] [ 7.08850942e-06 1.31678562e-29 7.19356272e-29] [-7.08850942e-06 0.00000000e+00 -7.19356272e-29] [ 0.00000000e+00 0.00000000e+00 -5.89362425e-06] [ 0.00000000e+00 0.00000000e+00 -5.89362425e-06] [ 0.00000000e+00 0.00000000e+00 5.89362425e-06] [ 0.00000000e+00 0.00000000e+00 5.89362425e-06] [ 0.00000000e+00 0.00000000e+00 5.89362425e-06] [ 0.00000000e+00 0.00000000e+00 5.89362425e-06] [ 0.00000000e+00 0.00000000e+00 -5.89362425e-06] [ 0.00000000e+00 0.00000000e+00 -5.89362425e-06] [ 3.16530869e-24 -2.76149960e-23 -5.54665968e-06] [-7.91327173e-24 -2.76149960e-23 5.54665968e-06] [ 6.33061739e-24 -8.28449880e-23 5.54665968e-06] [-7.91327173e-24 -8.28449880e-23 -5.54665968e-06] [ 0.00000000e+00 8.28449880e-23 -5.54665968e-06] [ 1.58265435e-24 8.28449880e-23 5.54665968e-06] [ 6.33061739e-24 8.28449880e-23 5.54665968e-06] [ 7.91327173e-24 8.28449880e-23 -5.54665968e-06] [ 5.41896707e-06 -3.70896261e-06 -9.80507171e-07] [-5.41896707e-06 3.70896261e-06 -9.80507171e-07] [-5.41896707e-06 -3.70896261e-06 9.80507171e-07] [ 5.41896707e-06 3.70896261e-06 9.80507171e-07] [-5.41896707e-06 3.70896261e-06 9.80507171e-07] [ 5.41896707e-06 -3.70896261e-06 9.80507171e-07] [ 5.41896707e-06 3.70896261e-06 -9.80507171e-07] [-5.41896707e-06 -3.70896261e-06 -9.80507171e-07] [ 5.41896707e-06 -3.70896261e-06 -9.80507171e-07] [-5.41896707e-06 3.70896261e-06 -9.80507171e-07] [-5.41896707e-06 -3.70896261e-06 9.80507171e-07] [ 5.41896707e-06 3.70896261e-06 9.80507171e-07] [-5.41896707e-06 3.70896261e-06 9.80507171e-07] [ 5.41896707e-06 -3.70896261e-06 9.80507171e-07] [ 5.41896707e-06 3.70896261e-06 -9.80507171e-07] [-5.41896707e-06 -3.70896261e-06 -9.80507171e-07]] stress = [4.21897595e-07 1.75618466e-08 5.60966482e-07 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.21491270972233 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0