element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 11:48:04 -464.459949 0.8466 BFGS: 1 11:48:04 -464.637909 0.6708 BFGS: 2 11:48:04 -464.913322 0.2603 BFGS: 3 11:48:04 -464.918398 0.2418 BFGS: 4 11:48:04 -464.933352 0.1889 BFGS: 5 11:48:04 -464.946404 0.1921 BFGS: 6 11:48:04 -464.952220 0.0857 BFGS: 7 11:48:04 -464.954054 0.0630 BFGS: 8 11:48:04 -464.955958 0.0653 BFGS: 9 11:48:04 -464.957234 0.0838 BFGS: 10 11:48:04 -464.959391 0.1166 BFGS: 11 11:48:04 -464.962917 0.1164 BFGS: 12 11:48:04 -464.968443 0.0958 BFGS: 13 11:48:04 -464.975881 0.1694 BFGS: 14 11:48:04 -464.984860 0.2218 BFGS: 15 11:48:05 -464.994657 0.2575 BFGS: 16 11:48:05 -465.004642 0.2820 BFGS: 17 11:48:05 -465.015430 0.2982 BFGS: 18 11:48:05 -465.026020 0.3080 BFGS: 19 11:48:05 -465.037851 0.3125 BFGS: 20 11:48:05 -465.049080 0.3122 BFGS: 21 11:48:05 -465.062031 0.3076 BFGS: 22 11:48:05 -465.074360 0.2988 BFGS: 23 11:48:05 -465.089623 0.2859 BFGS: 24 11:48:05 -465.105294 0.2689 BFGS: 25 11:48:05 -465.113869 0.2474 BFGS: 26 11:48:05 -465.123405 0.2220 BFGS: 27 11:48:05 -465.133155 0.1999 BFGS: 28 11:48:05 -465.149478 0.1689 BFGS: 29 11:48:05 -465.157862 0.1251 BFGS: 30 11:48:05 -465.165955 0.0841 BFGS: 31 11:48:05 -465.167217 0.0760 BFGS: 32 11:48:05 -465.165804 0.0416 BFGS: 33 11:48:05 -465.164473 0.0313 BFGS: 34 11:48:05 -465.164806 0.0310 BFGS: 35 11:48:05 -465.166349 0.0339 BFGS: 36 11:48:05 -465.167665 0.0420 BFGS: 37 11:48:05 -465.173736 0.0757 BFGS: 38 11:48:05 -465.178021 0.1152 BFGS: 39 11:48:05 -465.182411 0.1431 BFGS: 40 11:48:05 -465.186908 0.1630 BFGS: 41 11:48:05 -465.192378 0.1767 BFGS: 42 11:48:05 -465.199152 0.1854 BFGS: 43 11:48:05 -465.207400 0.1898 BFGS: 44 11:48:05 -465.215034 0.2169 BFGS: 45 11:48:05 -465.224515 0.2450 BFGS: 46 11:48:05 -465.232251 0.2717 BFGS: 47 11:48:05 -465.240004 0.2964 BFGS: 48 11:48:05 -465.251142 0.3173 BFGS: 49 11:48:05 -465.262641 0.3305 BFGS: 50 11:48:05 -465.277297 0.3294 BFGS: 51 11:48:05 -465.295848 0.3014 BFGS: 52 11:48:05 -465.312819 0.2404 BFGS: 53 11:48:06 -465.328374 0.2207 BFGS: 54 11:48:06 -465.339623 0.1774 BFGS: 55 11:48:06 -465.344008 0.1040 BFGS: 56 11:48:06 -465.349066 0.0847 BFGS: 57 11:48:06 -465.352103 0.0755 BFGS: 58 11:48:06 -465.357125 0.0687 BFGS: 59 11:48:06 -465.357690 0.0661 BFGS: 60 11:48:06 -465.359210 0.0531 BFGS: 61 11:48:06 -465.360169 0.0603 BFGS: 62 11:48:06 -465.360854 0.0769 BFGS: 63 11:48:06 -465.360495 0.0990 BFGS: 64 11:48:06 -465.364912 0.1327 BFGS: 65 11:48:06 -465.371646 0.1348 BFGS: 66 11:48:06 -465.377254 0.0998 BFGS: 67 11:48:06 -465.382649 0.1117 BFGS: 68 11:48:06 -465.385656 0.1143 BFGS: 69 11:48:06 -465.388077 0.0893 BFGS: 70 11:48:06 -465.390141 0.0401 BFGS: 71 11:48:06 -465.390843 0.0201 BFGS: 72 11:48:06 -465.391074 0.0135 BFGS: 73 11:48:06 -465.391145 0.0092 BFGS: 74 11:48:06 -465.391194 0.0053 BFGS: 75 11:48:06 -465.391203 0.0060 BFGS: 76 11:48:06 -465.391211 0.0067 BFGS: 77 11:48:06 -465.391200 0.0070 BFGS: 78 11:48:06 -465.391191 0.0071 BFGS: 79 11:48:06 -465.391199 0.0072 BFGS: 80 11:48:06 -465.391221 0.0069 BFGS: 81 11:48:06 -465.391288 0.0094 BFGS: 82 11:48:06 -465.391326 0.0102 BFGS: 83 11:48:06 -465.391351 0.0073 BFGS: 84 11:48:07 -465.391374 0.0028 BFGS: 85 11:48:07 -465.391374 0.0015 BFGS: 86 11:48:07 -465.391387 0.0010 BFGS: 87 11:48:07 -465.391370 0.0005 BFGS: 88 11:48:07 -465.391376 0.0002 BFGS: 89 11:48:07 -465.391380 0.0003 BFGS: 90 11:48:07 -465.391371 0.0003 BFGS: 91 11:48:07 -465.391368 0.0003 BFGS: 92 11:48:07 -465.391371 0.0003 BFGS: 93 11:48:07 -465.391368 0.0003 BFGS: 94 11:48:07 -465.391370 0.0003 BFGS: 95 11:48:07 -465.391369 0.0003 BFGS: 96 11:48:07 -465.391370 0.0003 BFGS: 97 11:48:07 -465.391372 0.0001 BFGS: 98 11:48:07 -465.391382 0.0000 BFGS: 99 11:48:07 -465.391373 0.0000 BFGS: 100 11:48:07 -465.391374 0.0000 BFGS: 101 11:48:07 -465.391374 0.0000 BFGS: 102 11:48:07 -465.391373 0.0000 BFGS: 103 11:48:07 -465.391379 0.0000 BFGS: 104 11:48:07 -465.391372 0.0000 BFGS: 105 11:48:07 -465.391375 0.0000 BFGS: 106 11:48:07 -465.391377 0.0000 BFGS: 107 11:48:07 -465.391373 0.0000 BFGS: 108 11:48:07 -465.391372 0.0000 BFGS: 109 11:48:07 -465.391371 0.0000 BFGS: 110 11:48:07 -465.391382 0.0000 BFGS: 111 11:48:07 -465.391377 0.0000 BFGS: 112 11:48:07 -465.391375 0.0000 BFGS: 113 11:48:07 -465.391377 0.0000 BFGS: 114 11:48:07 -465.391376 0.0000 BFGS: 115 11:48:07 -465.391377 0.0000 BFGS: 116 11:48:07 -465.391376 0.0000 BFGS: 117 11:48:07 -465.391375 0.0000 BFGS: 118 11:48:07 -465.391380 0.0000 BFGS: 119 11:48:07 -465.391375 0.0000 BFGS: 120 11:48:07 -465.391374 0.0000 BFGS: 121 11:48:07 -465.391375 0.0000 BFGS: 122 11:48:08 -465.391374 0.0000 BFGS: 123 11:48:08 -465.391375 0.0000 BFGS: 124 11:48:08 -465.391379 0.0000 BFGS: 125 11:48:08 -465.391375 0.0000 BFGS: 126 11:48:08 -465.391375 0.0000 BFGS: 127 11:48:08 -465.391373 0.0000 BFGS: 128 11:48:08 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0.0000 BFGS: 155 11:48:09 -465.391375 0.0000 BFGS: 156 11:48:09 -465.391375 0.0000 BFGS: 157 11:48:09 -465.391375 0.0000 BFGS: 158 11:48:09 -465.391375 0.0000 BFGS: 159 11:48:09 -465.391376 0.0000 BFGS: 160 11:48:09 -465.391375 0.0000 BFGS: 161 11:48:09 -465.391374 0.0000 BFGS: 162 11:48:09 -465.391376 0.0000 BFGS: 163 11:48:09 -465.391375 0.0000 BFGS: 164 11:48:09 -465.391375 0.0000 BFGS: 165 11:48:09 -465.391375 0.0000 BFGS: 166 11:48:09 -465.391375 0.0000 BFGS: 167 11:48:09 -465.391376 0.0000 BFGS: 168 11:48:09 -465.391374 0.0000 BFGS: 169 11:48:09 -465.391375 0.0000 BFGS: 170 11:48:09 -465.391376 0.0000 BFGS: 171 11:48:09 -465.391375 0.0000 BFGS: 172 11:48:09 -465.391374 0.0000 BFGS: 173 11:48:09 -465.391375 0.0000 BFGS: 174 11:48:09 -465.391375 0.0000 BFGS: 175 11:48:09 -465.391375 0.0000 BFGS: 176 11:48:09 -465.391376 0.0000 BFGS: 177 11:48:09 -465.391375 0.0000 BFGS: 178 11:48:09 -465.391375 0.0000 BFGS: 179 11:48:09 -465.391376 0.0000 BFGS: 180 11:48:09 -465.391375 0.0000 BFGS: 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0.0000 BFGS: 234 11:48:11 -465.391375 0.0000 BFGS: 235 11:48:11 -465.391376 0.0000 BFGS: 236 11:48:11 -465.391375 0.0000 BFGS: 237 11:48:11 -465.391375 0.0000 BFGS: 238 11:48:11 -465.391375 0.0000 BFGS: 239 11:48:11 -465.391376 0.0000 BFGS: 240 11:48:11 -465.391375 0.0000 BFGS: 241 11:48:11 -465.391375 0.0000 BFGS: 242 11:48:11 -465.391375 0.0000 BFGS: 243 11:48:11 -465.391375 0.0000 BFGS: 244 11:48:11 -465.391375 0.0000 BFGS: 245 11:48:11 -465.391375 0.0000 BFGS: 246 11:48:11 -465.391375 0.0000 BFGS: 247 11:48:11 -465.391375 0.0000 BFGS: 248 11:48:11 -465.391375 0.0000 BFGS: 249 11:48:11 -465.391375 0.0000 BFGS: 250 11:48:11 -465.391376 0.0000 BFGS: 251 11:48:11 -465.391375 0.0000 BFGS: 252 11:48:11 -465.391375 0.0000 BFGS: 253 11:48:11 -465.391375 0.0000 BFGS: 254 11:48:11 -465.391375 0.0000 BFGS: 255 11:48:11 -465.391375 0.0000 BFGS: 256 11:48:11 -465.391375 0.0000 BFGS: 257 11:48:11 -465.391376 0.0000 BFGS: 258 11:48:12 -465.391375 0.0000 BFGS: 259 11:48:12 -465.391375 0.0000 BFGS: 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11:54:44 -465.391375 0.0000 BFGS: 9949 11:54:44 -465.391376 0.0000 BFGS: 9950 11:54:44 -465.391375 0.0000 BFGS: 9951 11:54:44 -465.391376 0.0000 BFGS: 9952 11:54:44 -465.391375 0.0000 BFGS: 9953 11:54:44 -465.391375 0.0000 BFGS: 9954 11:54:44 -465.391375 0.0000 BFGS: 9955 11:54:44 -465.391376 0.0000 BFGS: 9956 11:54:44 -465.391375 0.0000 BFGS: 9957 11:54:44 -465.391375 0.0000 BFGS: 9958 11:54:44 -465.391375 0.0000 BFGS: 9959 11:54:44 -465.391376 0.0000 BFGS: 9960 11:54:44 -465.391375 0.0000 BFGS: 9961 11:54:44 -465.391375 0.0000 BFGS: 9962 11:54:44 -465.391375 0.0000 BFGS: 9963 11:54:44 -465.391375 0.0000 BFGS: 9964 11:54:44 -465.391375 0.0000 BFGS: 9965 11:54:44 -465.391375 0.0000 BFGS: 9966 11:54:44 -465.391375 0.0000 BFGS: 9967 11:54:44 -465.391375 0.0000 BFGS: 9968 11:54:44 -465.391376 0.0000 BFGS: 9969 11:54:45 -465.391374 0.0000 BFGS: 9970 11:54:45 -465.391375 0.0000 BFGS: 9971 11:54:45 -465.391376 0.0000 BFGS: 9972 11:54:45 -465.391375 0.0000 BFGS: 9973 11:54:45 -465.391376 0.0000 BFGS: 9974 11:54:45 -465.391375 0.0000 BFGS: 9975 11:54:45 -465.391376 0.0000 BFGS: 9976 11:54:45 -465.391375 0.0000 BFGS: 9977 11:54:45 -465.391376 0.0000 BFGS: 9978 11:54:45 -465.391375 0.0000 BFGS: 9979 11:54:45 -465.391375 0.0000 BFGS: 9980 11:54:45 -465.391375 0.0000 BFGS: 9981 11:54:45 -465.391376 0.0000 BFGS: 9982 11:54:45 -465.391375 0.0000 BFGS: 9983 11:54:45 -465.391375 0.0000 BFGS: 9984 11:54:45 -465.391375 0.0000 BFGS: 9985 11:54:45 -465.391375 0.0000 BFGS: 9986 11:54:45 -465.391375 0.0000 BFGS: 9987 11:54:45 -465.391376 0.0000 BFGS: 9988 11:54:45 -465.391375 0.0000 BFGS: 9989 11:54:45 -465.391375 0.0000 BFGS: 9990 11:54:45 -465.391375 0.0000 BFGS: 9991 11:54:45 -465.391375 0.0000 BFGS: 9992 11:54:45 -465.391375 0.0000 BFGS: 9993 11:54:46 -465.391376 0.0000 BFGS: 9994 11:54:46 -465.391375 0.0000 BFGS: 9995 11:54:46 -465.391375 0.0000 BFGS: 9996 11:54:46 -465.391376 0.0000 BFGS: 9997 11:54:46 -465.391375 0.0000 BFGS: 9998 11:54:46 -465.391375 0.0000 BFGS: 9999 11:54:46 -465.391375 0.0000 BFGS: 10000 11:54:46 -465.391375 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.516450700328638e-07 eV/Angstrom Maximum stress component: 4.454184745899825e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.53132649e-01 6.85827828e-01 5.67962645e-01] [9.46867351e-01 3.14172172e-01 6.79626451e-02] [4.46867351e-01 1.85827828e-01 9.32037355e-01] [5.31326485e-02 8.14172172e-01 4.32037355e-01] [1.82037339e-01 6.41721754e-02 6.96867356e-01] [3.17962661e-01 9.35827825e-01 1.96867356e-01] [8.17962661e-01 5.64172175e-01 8.03132644e-01] [6.82037339e-01 4.35827825e-01 3.03132644e-01] [6.82037363e-01 6.41721546e-02 1.96867343e-01] [8.17962637e-01 9.35827845e-01 6.96867343e-01] [3.17962637e-01 5.64172155e-01 3.03132657e-01] [1.82037363e-01 4.35827845e-01 8.03132657e-01] [5.31326527e-02 6.85827843e-01 6.79626515e-02] [4.46867347e-01 3.14172157e-01 5.67962651e-01] [9.46867347e-01 1.85827843e-01 4.32037349e-01] [5.53132653e-01 8.14172157e-01 9.32037349e-01] [8.37194958e-09 5.00000011e-01 9.28370446e-01] [4.99999992e-01 4.99999989e-01 4.28370446e-01] [9.99999992e-01 1.14132239e-08 5.71629554e-01] [5.00000008e-01 9.99999989e-01 7.16295539e-02] [1.78370446e-01 7.49999997e-01 2.50000008e-01] [3.21629554e-01 2.50000003e-01 7.50000008e-01] [8.21629554e-01 2.49999997e-01 2.49999992e-01] [6.78370446e-01 7.50000003e-01 7.49999992e-01]] cellpar = Cell([6.958297843399788, 6.600849085205182, 6.9582978044701544]) forces = [[-1.58368213e-08 -1.68301778e-08 -2.08127481e-08] [ 1.58368213e-08 1.68301778e-08 -2.08127481e-08] [ 1.58368213e-08 -1.68301778e-08 2.08127481e-08] [-1.58368213e-08 1.68301778e-08 2.08127481e-08] [-9.37244183e-08 -1.11649369e-07 6.26555049e-08] [ 9.37244183e-08 1.11649369e-07 6.26555049e-08] [ 9.37244183e-08 -1.11649369e-07 -6.26555049e-08] [-9.37244183e-08 1.11649369e-07 -6.26555049e-08] [-3.50382866e-08 1.45578918e-08 -6.01791023e-08] [ 3.50382866e-08 -1.45578918e-08 -6.01791023e-08] [ 3.50382866e-08 1.45578918e-08 6.01791023e-08] [-3.50382866e-08 -1.45578918e-08 6.01791023e-08] [-6.93017037e-08 -1.49291787e-08 2.35582495e-08] [ 6.93017037e-08 1.49291787e-08 2.35582495e-08] [ 6.93017037e-08 -1.49291787e-08 -2.35582495e-08] [-6.93017037e-08 1.49291787e-08 -2.35582495e-08] [ 3.48265573e-08 -1.25776774e-07 -8.63563054e-08] [-3.48265573e-08 1.25776774e-07 -8.63563054e-08] [-3.48265573e-08 -1.25776774e-07 8.63563054e-08] [ 3.48265573e-08 1.25776774e-07 8.63563054e-08] [-5.27566281e-08 1.22156944e-08 -1.51645070e-07] [ 5.27566281e-08 -1.22156944e-08 -1.51645070e-07] [ 5.27566281e-08 1.22156944e-08 1.51645070e-07] [-5.27566281e-08 -1.22156944e-08 1.51645070e-07]] stress = [-1.20123382e-09 -2.34878328e-09 4.45418475e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.39130729119124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_19_4a_2a, while relaxed is A2B_tP12_92_b_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.