element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 23:24:50 -2079.036087 2.695803 BFGS: 1 23:24:51 -2083.136744 1.289852 BFGS: 2 23:24:52 -2084.181045 0.900658 BFGS: 3 23:24:53 -2084.690205 0.673127 BFGS: 4 23:24:54 -2084.863662 0.272205 BFGS: 5 23:24:55 -2084.909463 0.154852 BFGS: 6 23:24:57 -2084.928529 0.113851 BFGS: 7 23:24:57 -2084.934880 0.095223 BFGS: 8 23:24:58 -2084.941191 0.066011 BFGS: 9 23:24:58 -2084.943186 0.062851 BFGS: 10 23:24:58 -2084.944243 0.059106 BFGS: 11 23:24:58 -2084.942696 0.055040 BFGS: 12 23:24:59 -2084.943969 0.049318 BFGS: 13 23:24:59 -2084.945172 0.044553 BFGS: 14 23:25:00 -2084.946128 0.039808 BFGS: 15 23:25:01 -2084.946549 0.039432 BFGS: 16 23:25:02 -2084.947004 0.039766 BFGS: 17 23:25:02 -2084.947589 0.039832 BFGS: 18 23:25:04 -2084.948119 0.038751 BFGS: 19 23:25:06 -2084.948728 0.036400 BFGS: 20 23:25:07 -2084.949091 0.034136 BFGS: 21 23:25:09 -2084.949340 0.032661 BFGS: 22 23:25:11 -2084.949518 0.031701 BFGS: 23 23:25:13 -2084.949696 0.031246 BFGS: 24 23:25:14 -2084.947088 0.031060 BFGS: 25 23:25:16 -2084.947222 0.030818 BFGS: 26 23:25:18 -2084.947465 0.030028 BFGS: 27 23:25:20 -2084.947779 0.028188 BFGS: 28 23:25:22 -2084.948222 0.025280 BFGS: 29 23:25:23 -2084.951329 0.027407 BFGS: 30 23:25:24 -2084.951759 0.024157 BFGS: 31 23:25:26 -2084.949927 0.022983 BFGS: 32 23:25:27 -2084.950338 0.015395 BFGS: 33 23:25:28 -2084.950540 0.013640 BFGS: 34 23:25:30 -2084.950636 0.013909 BFGS: 35 23:25:31 -2084.950757 0.015923 BFGS: 36 23:25:32 -2084.950947 0.019043 BFGS: 37 23:25:33 -2084.951099 0.014681 BFGS: 38 23:25:35 -2084.953596 0.015545 BFGS: 39 23:25:37 -2084.956203 0.018481 BFGS: 40 23:25:39 -2084.956744 0.026703 BFGS: 41 23:25:40 -2084.957321 0.031550 BFGS: 42 23:25:41 -2084.957671 0.019735 BFGS: 43 23:25:43 -2084.957738 0.013353 BFGS: 44 23:25:44 -2084.957780 0.012740 BFGS: 45 23:25:46 -2084.957761 0.012301 BFGS: 46 23:25:48 -2084.957765 0.011659 BFGS: 47 23:25:50 -2084.957764 0.011027 BFGS: 48 23:25:52 -2084.957768 0.010460 BFGS: 49 23:25:53 -2084.957749 0.009838 BFGS: 50 23:25:54 -2084.957800 0.008839 BFGS: 51 23:25:56 -2084.957793 0.009439 BFGS: 52 23:25:57 -2084.955674 0.008875 BFGS: 53 23:25:58 -2084.955795 0.009720 BFGS: 54 23:26:00 -2084.955863 0.007619 BFGS: 55 23:26:01 -2084.955947 0.005754 BFGS: 56 23:26:02 -2084.955928 0.002844 BFGS: 57 23:26:03 -2084.955955 0.001794 BFGS: 58 23:26:04 -2084.955964 0.001879 BFGS: 59 23:26:05 -2084.955949 0.001921 BFGS: 60 23:26:06 -2084.955941 0.001973 BFGS: 61 23:26:07 -2084.955972 0.002012 BFGS: 62 23:26:09 -2084.955953 0.001981 BFGS: 63 23:26:10 -2084.955948 0.002381 BFGS: 64 23:26:12 -2084.955917 0.002776 BFGS: 65 23:26:13 -2084.955925 0.002023 BFGS: 66 23:26:14 -2084.955917 0.000726 BFGS: 67 23:26:15 -2084.955896 0.000122 BFGS: 68 23:26:17 -2084.955899 0.000035 BFGS: 69 23:26:18 -2084.955909 0.000011 BFGS: 70 23:26:20 -2084.955892 0.000002 BFGS: 71 23:26:21 -2084.955912 0.000002 BFGS: 72 23:26:23 -2084.955898 0.000001 BFGS: 73 23:26:24 -2084.955904 0.000000 BFGS: 74 23:26:26 -2084.955895 0.000000 BFGS: 75 23:26:27 -2084.955899 0.000000 BFGS: 76 23:26:29 -2084.955917 0.000001 BFGS: 77 23:26:31 -2084.955906 0.000000 BFGS: 78 23:26:32 -2084.955902 0.000000 BFGS: 79 23:26:33 -2084.955891 0.000000 BFGS: 80 23:26:34 -2084.955907 0.000001 BFGS: 81 23:26:35 -2084.955906 0.000000 BFGS: 82 23:26:36 -2084.955895 0.000001 BFGS: 83 23:26:37 -2084.955891 0.000000 BFGS: 84 23:26:39 -2084.955915 0.000001 BFGS: 85 23:26:40 -2084.955907 0.000000 BFGS: 86 23:26:43 -2084.955892 0.000001 BFGS: 87 23:26:45 -2084.955892 0.000000 BFGS: 88 23:26:46 -2084.955909 0.000001 BFGS: 89 23:26:48 -2084.955907 0.000000 BFGS: 90 23:26:49 -2084.955899 0.000001 BFGS: 91 23:26:51 -2084.955892 0.000000 BFGS: 92 23:26:52 -2084.955903 0.000001 BFGS: 93 23:26:53 -2084.955907 0.000001 BFGS: 94 23:26:53 -2084.955895 0.000001 BFGS: 95 23:26:55 -2084.955895 0.000000 BFGS: 96 23:26:56 -2084.955913 0.000001 BFGS: 97 23:26:57 -2084.955907 0.000000 BFGS: 98 23:26:59 -2084.955895 0.000001 BFGS: 99 23:27:00 -2084.955895 0.000000 BFGS: 100 23:27:02 -2084.955906 0.000002 BFGS: 101 23:27:04 -2084.955908 0.000000 BFGS: 102 23:27:06 -2084.955900 0.000001 BFGS: 103 23:27:07 -2084.955890 0.000000 BFGS: 104 23:27:08 -2084.955920 0.000001 BFGS: 105 23:27:09 -2084.955907 0.000000 BFGS: 106 23:27:10 -2084.955895 0.000000 BFGS: 107 23:27:12 -2084.955893 0.000000 BFGS: 108 23:27:13 -2084.955911 0.000001 BFGS: 109 23:27:14 -2084.955906 0.000000 BFGS: 110 23:27:15 -2084.955895 0.000001 BFGS: 111 23:27:16 -2084.955900 0.000000 BFGS: 112 23:27:18 -2084.955909 0.000000 BFGS: 113 23:27:19 -2084.955900 0.000000 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23:27:38 -2084.955904 0.000000 BFGS: 139 23:27:39 -2084.955893 0.000000 BFGS: 140 23:27:39 -2084.955905 0.000000 BFGS: 141 23:27:40 -2084.955893 0.000000 BFGS: 142 23:27:40 -2084.955908 0.000000 BFGS: 143 23:27:41 -2084.955891 0.000000 BFGS: 144 23:27:42 -2084.955908 0.000000 BFGS: 145 23:27:42 -2084.955894 0.000000 BFGS: 146 23:27:43 -2084.955908 0.000000 BFGS: 147 23:27:44 -2084.955891 0.000000 BFGS: 148 23:27:45 -2084.955908 0.000000 BFGS: 149 23:27:46 -2084.955893 0.000000 BFGS: 150 23:27:47 -2084.955904 0.000000 BFGS: 151 23:27:48 -2084.955897 0.000000 BFGS: 152 23:27:49 -2084.955904 0.000000 BFGS: 153 23:27:50 -2084.955900 0.000000 BFGS: 154 23:27:51 -2084.955900 0.000000 BFGS: 155 23:27:51 -2084.955900 0.000000 BFGS: 156 23:27:52 -2084.955901 0.000000 BFGS: 157 23:27:54 -2084.955900 0.000000 BFGS: 158 23:27:55 -2084.955896 0.000000 BFGS: 159 23:27:55 -2084.955908 0.000000 BFGS: 160 23:27:56 -2084.955894 0.000000 BFGS: 161 23:27:57 -2084.955907 0.000000 BFGS: 162 23:27:58 -2084.955891 0.000000 BFGS: 163 23:28:00 -2084.955908 0.000000 BFGS: 164 23:28:01 -2084.955893 0.000000 BFGS: 165 23:28:02 -2084.955907 0.000000 BFGS: 166 23:28:02 -2084.955894 0.000000 BFGS: 167 23:28:03 -2084.955908 0.000000 BFGS: 168 23:28:04 -2084.955891 0.000000 BFGS: 169 23:28:04 -2084.955908 0.000000 BFGS: 170 23:28:05 -2084.955897 0.000000 BFGS: 171 23:28:06 -2084.955898 0.000000 BFGS: 172 23:28:07 -2084.955903 0.000000 BFGS: 173 23:28:08 -2084.955896 0.000000 BFGS: 174 23:28:09 -2084.955900 0.000000 BFGS: 175 23:28:10 -2084.955909 0.000000 BFGS: 176 23:28:11 -2084.955890 0.000000 BFGS: 177 23:28:12 -2084.955908 0.000000 BFGS: 178 23:28:14 -2084.955891 0.000000 BFGS: 179 23:28:15 -2084.955908 0.000000 BFGS: 180 23:28:17 -2084.955894 0.000000 BFGS: 181 23:28:18 -2084.955909 0.000000 BFGS: 182 23:28:18 -2084.955901 0.000000 BFGS: 183 23:28:19 -2084.955902 0.000000 BFGS: 184 23:28:20 -2084.955897 0.000000 BFGS: 185 23:28:21 -2084.955896 0.000000 BFGS: 186 23:28:23 -2084.955903 0.000000 BFGS: 187 23:28:24 -2084.955898 0.000000 BFGS: 188 23:28:25 -2084.955900 0.000000 BFGS: 189 23:28:26 -2084.955899 0.000000 BFGS: 190 23:28:27 -2084.955903 0.000000 BFGS: 191 23:28:29 -2084.955902 0.000000 BFGS: 192 23:28:30 -2084.955895 0.000000 BFGS: 193 23:28:32 -2084.955904 0.000000 BFGS: 194 23:28:34 -2084.955895 0.000000 BFGS: 195 23:28:36 -2084.955905 0.000000 BFGS: 196 23:28:37 -2084.955896 0.000000 BFGS: 197 23:28:38 -2084.955907 0.000000 BFGS: 198 23:28:39 -2084.955892 0.000000 BFGS: 199 23:28:40 -2084.955908 0.000000 BFGS: 200 23:28:42 -2084.955892 0.000000 BFGS: 201 23:28:43 -2084.955901 0.000000 BFGS: 202 23:28:45 -2084.955902 0.000000 BFGS: 203 23:28:47 -2084.955897 0.000000 BFGS: 204 23:28:48 -2084.955902 0.000000 BFGS: 205 23:28:49 -2084.955900 0.000000 BFGS: 206 23:28:50 -2084.955897 0.000000 BFGS: 207 23:28:51 -2084.955904 0.000000 BFGS: 208 23:28:52 -2084.955895 0.000000 BFGS: 209 23:28:53 -2084.955901 0.000000 BFGS: 210 23:28:54 -2084.955899 0.000000 BFGS: 211 23:28:54 -2084.955900 0.000000 BFGS: 212 23:28:55 -2084.955899 0.000000 BFGS: 213 23:28:56 -2084.955907 0.000000 BFGS: 214 23:28:56 -2084.955898 0.000000 BFGS: 215 23:28:57 -2084.955899 0.000000 BFGS: 216 23:28:58 -2084.955900 0.000000 BFGS: 217 23:28:59 -2084.955899 0.000000 BFGS: 218 23:28:59 -2084.955901 0.000000 BFGS: 219 23:29:00 -2084.955899 0.000000 BFGS: 220 23:29:01 -2084.955900 0.000000 BFGS: 221 23:29:02 -2084.955904 0.000000 BFGS: 222 23:29:04 -2084.955896 0.000000 BFGS: 223 23:29:05 -2084.955899 0.000000 BFGS: 224 23:29:06 -2084.955900 0.000000 BFGS: 225 23:29:07 -2084.955899 0.000000 BFGS: 226 23:29:08 -2084.955900 0.000000 BFGS: 227 23:29:09 -2084.955905 0.000000 BFGS: 228 23:29:11 -2084.955893 0.000000 BFGS: 229 23:29:13 -2084.955901 0.000000 BFGS: 230 23:29:16 -2084.955905 0.000000 BFGS: 231 23:29:17 -2084.955897 0.000000 BFGS: 232 23:29:19 -2084.955899 0.000000 BFGS: 233 23:29:20 -2084.955901 0.000000 BFGS: 234 23:29:21 -2084.955902 0.000000 BFGS: 235 23:29:22 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02:08:25 -2084.955901 0.000000 BFGS: 9992 02:08:25 -2084.955897 0.000000 BFGS: 9993 02:08:25 -2084.955900 0.000000 BFGS: 9994 02:08:25 -2084.955902 0.000000 BFGS: 9995 02:08:25 -2084.955898 0.000000 BFGS: 9996 02:08:25 -2084.955901 0.000000 BFGS: 9997 02:08:25 -2084.955895 0.000000 BFGS: 9998 02:08:25 -2084.955904 0.000000 BFGS: 9999 02:08:26 -2084.955897 0.000000 BFGS: 10000 02:08:26 -2084.955902 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.1177929853557946e-07 eV/Angstrom Maximum stress component: 3.0469532226660995e-09 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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.62494130e-36 2.57991847e-01 2.50000000e-01] [7.13877223e-37 7.42008153e-01 7.50000000e-01] [5.00000000e-01 7.57991847e-01 2.50000000e-01] [5.00000000e-01 2.42008153e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 6.53141674e-38] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 2.81577445e-37] [0.00000000e+00 6.60019566e-01 4.61401835e-01] [0.00000000e+00 3.39980434e-01 9.61401835e-01] [3.40897706e-37 6.60019566e-01 3.85981650e-02] [0.00000000e+00 3.39980434e-01 5.38598165e-01] [5.00000000e-01 1.60019566e-01 4.61401835e-01] [5.00000000e-01 8.39980434e-01 9.61401835e-01] [5.00000000e-01 1.60019566e-01 3.85981650e-02] [5.00000000e-01 8.39980434e-01 5.38598165e-01] [0.00000000e+00 9.07214658e-01 3.46182725e-01] [0.00000000e+00 9.27853418e-02 8.46182725e-01] [1.72252529e-37 9.07214658e-01 1.53817275e-01] [1.20519370e-37 9.27853418e-02 6.53817275e-01] [5.00000000e-01 4.07214658e-01 3.46182725e-01] [5.00000000e-01 5.92785342e-01 8.46182725e-01] [5.00000000e-01 4.07214658e-01 1.53817275e-01] [5.00000000e-01 5.92785342e-01 6.53817275e-01] [6.67750758e-01 3.07114758e-01 2.50000000e-01] [3.32249242e-01 6.92885242e-01 7.50000000e-01] [3.32249242e-01 3.07114758e-01 2.50000000e-01] [6.67750758e-01 6.92885242e-01 7.50000000e-01] [1.67750758e-01 8.07114758e-01 2.50000000e-01] [8.32249242e-01 1.92885242e-01 7.50000000e-01] [8.32249242e-01 8.07114758e-01 2.50000000e-01] [1.67750758e-01 1.92885242e-01 7.50000000e-01] [7.51170300e-01 1.91078848e-01 3.41427292e-01] [2.48829700e-01 8.08921152e-01 8.41427292e-01] [2.48829700e-01 1.91078848e-01 1.58572708e-01] [7.51170300e-01 8.08921152e-01 6.58572708e-01] [2.51170300e-01 6.91078848e-01 3.41427292e-01] [7.48829700e-01 3.08921152e-01 8.41427292e-01] [7.48829700e-01 6.91078848e-01 1.58572708e-01] [2.51170300e-01 3.08921152e-01 6.58572708e-01] [2.48829700e-01 8.08921152e-01 6.58572708e-01] [7.51170300e-01 1.91078848e-01 1.58572708e-01] [7.51170300e-01 8.08921152e-01 8.41427292e-01] [2.48829700e-01 1.91078848e-01 3.41427292e-01] [7.48829700e-01 3.08921152e-01 6.58572708e-01] [2.51170300e-01 6.91078848e-01 1.58572708e-01] [2.51170300e-01 3.08921152e-01 8.41427292e-01] [7.48829700e-01 6.91078848e-01 3.41427292e-01] [8.29697277e-01 1.18212936e-01 4.97530718e-01] [1.70302723e-01 8.81787064e-01 9.97530718e-01] [1.70302723e-01 1.18212936e-01 2.46928214e-03] [8.29697277e-01 8.81787064e-01 5.02469282e-01] [3.29697277e-01 6.18212936e-01 4.97530718e-01] [6.70302723e-01 3.81787064e-01 9.97530718e-01] [6.70302723e-01 6.18212936e-01 2.46928214e-03] [3.29697277e-01 3.81787064e-01 5.02469282e-01] [1.70302723e-01 8.81787064e-01 5.02469282e-01] [8.29697277e-01 1.18212936e-01 2.46928214e-03] [8.29697277e-01 8.81787064e-01 9.97530718e-01] [1.70302723e-01 1.18212936e-01 4.97530718e-01] [6.70302723e-01 3.81787064e-01 5.02469282e-01] [3.29697277e-01 6.18212936e-01 2.46928214e-03] [3.29697277e-01 3.81787064e-01 9.97530718e-01] [6.70302723e-01 6.18212936e-01 4.97530718e-01] [0.00000000e+00 8.60957452e-01 2.50000000e-01] [0.00000000e+00 1.39042548e-01 7.50000000e-01] [5.00000000e-01 3.60957452e-01 2.50000000e-01] [5.00000000e-01 6.39042548e-01 7.50000000e-01] [6.86231370e-38 9.21262202e-01 4.59658456e-01] [0.00000000e+00 7.87377981e-02 9.59658456e-01] [3.21341726e-37 9.21262202e-01 4.03415440e-02] [0.00000000e+00 7.87377981e-02 5.40341544e-01] [5.00000000e-01 4.21262202e-01 4.59658456e-01] [5.00000000e-01 5.78737798e-01 9.59658456e-01] [5.00000000e-01 4.21262202e-01 4.03415440e-02] [5.00000000e-01 5.78737798e-01 5.40341544e-01] [7.93477308e-01 2.38082938e-01 2.50000000e-01] [2.06522692e-01 7.61917062e-01 7.50000000e-01] [2.06522692e-01 2.38082938e-01 2.50000000e-01] [7.93477308e-01 7.61917062e-01 7.50000000e-01] [2.93477308e-01 7.38082938e-01 2.50000000e-01] [7.06522692e-01 2.61917062e-01 7.50000000e-01] [7.06522692e-01 7.38082938e-01 2.50000000e-01] [2.93477308e-01 2.61917062e-01 7.50000000e-01] [7.05997751e-01 1.75976002e-01 4.50314437e-01] [2.94002249e-01 8.24023998e-01 9.50314437e-01] [2.94002249e-01 1.75976002e-01 4.96855633e-02] [7.05997751e-01 8.24023998e-01 5.49685563e-01] [2.05997751e-01 6.75976002e-01 4.50314437e-01] [7.94002249e-01 3.24023998e-01 9.50314437e-01] [7.94002249e-01 6.75976002e-01 4.96855633e-02] [2.05997751e-01 3.24023998e-01 5.49685563e-01] [2.94002249e-01 8.24023998e-01 5.49685563e-01] [7.05997751e-01 1.75976002e-01 4.96855633e-02] [7.05997751e-01 8.24023998e-01 9.50314437e-01] [2.94002249e-01 1.75976002e-01 4.50314437e-01] [7.94002249e-01 3.24023998e-01 5.49685563e-01] [2.05997751e-01 6.75976002e-01 4.96855633e-02] [2.05997751e-01 3.24023998e-01 9.50314437e-01] [7.94002249e-01 6.75976002e-01 4.50314437e-01]] cellpar = Cell([[7.574929400030645, 4.413049146652058e-37, 0.0], [3.3066805967178266e-36, 18.973354675940257, 0.0], [0.0, 0.0, 14.128880912313088]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.09457658e-46 -2.34942116e-09 0.00000000e+00] [ 4.09457658e-46 2.34942116e-09 0.00000000e+00] [-4.09457658e-46 -2.34942116e-09 0.00000000e+00] [ 4.09457658e-46 2.34942116e-09 -3.48303806e-31] [-6.01520135e-22 -1.56943911e-23 1.16871364e-23] [ 4.01013423e-22 -3.92359779e-24 8.76535228e-24] [ 2.00506712e-22 1.96179889e-23 2.92178409e-24] [-6.83805520e-61 -3.92359779e-24 1.46089205e-23] [ 6.01520135e-22 -2.35415867e-23 -2.33742727e-23] [-8.02026847e-22 3.92359779e-24 1.46089205e-23] [-2.00506712e-22 1.96179889e-23 2.92178409e-24] [-1.60405369e-21 -1.96179889e-23 2.92178409e-24] [-3.35852117e-45 -1.92708100e-08 -2.07693314e-07] [ 3.35852117e-45 1.92708100e-08 -2.07693314e-07] [-3.35852117e-45 -1.92708100e-08 2.07693314e-07] [ 3.35852117e-45 1.92708100e-08 2.07693314e-07] [-3.35852117e-45 -1.92708100e-08 -2.07693314e-07] [ 3.35852117e-45 1.92708100e-08 -2.07693314e-07] [-3.35852117e-45 -1.92708100e-08 2.07693314e-07] [ 3.35852117e-45 1.92708100e-08 2.07693314e-07] [-3.48296723e-44 -1.99848672e-07 -1.10860846e-07] [ 3.48296723e-44 1.99848672e-07 -1.10860846e-07] [-9.33682135e-32 -1.99848672e-07 1.10860846e-07] [ 3.48296723e-44 1.99848672e-07 1.10860846e-07] [-3.48296723e-44 -1.99848672e-07 -1.10860846e-07] [ 3.48296723e-44 1.99848672e-07 -1.10860846e-07] [-4.66841067e-32 -1.99848672e-07 1.10860846e-07] [ 3.48296723e-44 1.99848672e-07 1.10860846e-07] [-1.04363222e-07 1.49996552e-07 0.00000000e+00] [ 1.04363222e-07 -1.49996552e-07 -1.04491142e-30] [ 1.04363222e-07 1.49996552e-07 0.00000000e+00] [-1.04363222e-07 -1.49996552e-07 3.48303806e-31] [-1.04363222e-07 1.49996552e-07 0.00000000e+00] [ 1.04363222e-07 -1.49996552e-07 3.48303806e-31] [ 1.04363222e-07 1.49996552e-07 0.00000000e+00] [-1.04363222e-07 -1.49996552e-07 -6.96607612e-31] [-1.07636573e-07 4.23602433e-08 1.77901194e-07] [ 1.07636573e-07 -4.23602433e-08 1.77901194e-07] [ 1.07636573e-07 4.23602433e-08 -1.77901194e-07] [-1.07636573e-07 -4.23602433e-08 -1.77901194e-07] [-1.07636573e-07 4.23602433e-08 1.77901194e-07] [ 1.07636573e-07 -4.23602433e-08 1.77901194e-07] [ 1.07636573e-07 4.23602433e-08 -1.77901194e-07] [-1.07636573e-07 -4.23602433e-08 -1.77901194e-07] [ 1.07636573e-07 -4.23602433e-08 -1.77901194e-07] [-1.07636573e-07 4.23602433e-08 -1.77901194e-07] [-1.07636573e-07 -4.23602433e-08 1.77901194e-07] [ 1.07636573e-07 4.23602433e-08 1.77901194e-07] [ 1.07636573e-07 -4.23602433e-08 -1.77901194e-07] [-1.07636573e-07 4.23602433e-08 -1.77901194e-07] [-1.07636573e-07 -4.23602433e-08 1.77901194e-07] [ 1.07636573e-07 4.23602433e-08 1.77901194e-07] [-7.92851608e-09 6.35550320e-09 -6.78603235e-09] [ 7.92851608e-09 -6.35550320e-09 -6.78603235e-09] [ 7.92851608e-09 6.35550320e-09 6.78603235e-09] [-7.92851608e-09 -6.35550320e-09 6.78603235e-09] [-7.92851608e-09 6.35550320e-09 -6.78603235e-09] [ 7.92851608e-09 -6.35550320e-09 -6.78603235e-09] [ 7.92851608e-09 6.35550320e-09 6.78603235e-09] [-7.92851608e-09 -6.35550320e-09 6.78603235e-09] [ 7.92851608e-09 -6.35550320e-09 6.78603235e-09] [-7.92851608e-09 6.35550320e-09 6.78603235e-09] [-7.92851608e-09 -6.35550320e-09 -6.78603235e-09] [ 7.92851608e-09 6.35550320e-09 -6.78603235e-09] [ 7.92851608e-09 -6.35550320e-09 6.78603235e-09] [-7.92851608e-09 6.35550320e-09 6.78603235e-09] [-7.92851608e-09 -6.35550320e-09 -6.78603235e-09] [ 7.92851608e-09 6.35550320e-09 -6.78603235e-09] [-3.53811637e-45 -2.03013066e-08 0.00000000e+00] [ 3.53811637e-45 2.03013066e-08 3.34371654e-29] [-3.53811637e-45 -2.03013066e-08 0.00000000e+00] [ 3.53811637e-45 2.03013066e-08 2.22914436e-29] [ 1.13513658e-45 6.51328374e-09 -1.62722940e-09] [-1.13513658e-45 -6.51328374e-09 -1.62722940e-09] [ 1.13513658e-45 6.51328374e-09 1.62722940e-09] [-1.13513658e-45 -6.51328374e-09 1.62722940e-09] [ 1.13513658e-45 6.51328374e-09 -1.62722940e-09] [-1.13513658e-45 -6.51328374e-09 -1.62722940e-09] [ 3.73472854e-31 6.51328374e-09 1.62722940e-09] [-3.73472854e-31 -6.51328374e-09 1.62722940e-09] [ 2.60174522e-09 -7.52581990e-09 8.91657743e-29] [-2.60174522e-09 7.52581990e-09 2.22914436e-29] [-2.60174522e-09 -7.52581990e-09 0.00000000e+00] [ 2.60174522e-09 7.52581990e-09 -8.91657743e-29] [ 2.60174522e-09 -7.52581990e-09 8.91657743e-29] [-2.60174522e-09 7.52581990e-09 -4.45828871e-29] [-2.60174522e-09 -7.52581990e-09 0.00000000e+00] [ 2.60174522e-09 7.52581990e-09 -8.91657743e-29] [ 3.11779299e-07 -4.67696835e-09 7.72919488e-09] [-3.11779299e-07 4.67696835e-09 7.72919488e-09] [-3.11779299e-07 -4.67696835e-09 -7.72919488e-09] [ 3.11779299e-07 4.67696835e-09 -7.72919488e-09] [ 3.11779299e-07 -4.67696835e-09 7.72919488e-09] [-3.11779299e-07 4.67696835e-09 7.72919488e-09] [-3.11779299e-07 -4.67696835e-09 -7.72919488e-09] [ 3.11779299e-07 4.67696835e-09 -7.72919488e-09] [-3.11779299e-07 4.67696835e-09 -7.72919488e-09] [ 3.11779299e-07 -4.67696835e-09 -7.72919488e-09] [ 3.11779299e-07 4.67696835e-09 7.72919488e-09] [-3.11779299e-07 -4.67696835e-09 7.72919488e-09] [-3.11779299e-07 4.67696835e-09 -7.72919488e-09] [ 3.11779299e-07 -4.67696835e-09 -7.72919488e-09] [ 3.11779299e-07 4.67696835e-09 7.72919488e-09] [-3.11779299e-07 -4.67696835e-09 7.72919488e-09]] stress = [-2.19645735e-09 2.04006309e-09 3.04695322e-09 0.00000000e+00 0.00000000e+00 2.61340471e-45] energy per atom = -19.305147242356657 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0