element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 21:10:00 -1229.630877 3.6998 BFGS: 1 21:10:00 -1234.170478 1.8560 BFGS: 2 21:10:00 -1235.886360 1.1993 BFGS: 3 21:10:00 -1237.026969 0.8240 BFGS: 4 21:10:00 -1237.581437 0.5539 BFGS: 5 21:10:00 -1237.646082 0.4822 BFGS: 6 21:10:00 -1237.662686 0.4666 BFGS: 7 21:10:00 -1237.706251 0.4421 BFGS: 8 21:10:00 -1237.758151 0.4240 BFGS: 9 21:10:00 -1237.813225 0.4936 BFGS: 10 21:10:00 -1237.877999 0.5482 BFGS: 11 21:10:00 -1237.937748 0.5860 BFGS: 12 21:10:00 -1237.999770 0.6126 BFGS: 13 21:10:00 -1238.062173 0.6310 BFGS: 14 21:10:00 -1238.125618 0.6431 BFGS: 15 21:10:00 -1238.205650 0.6502 BFGS: 16 21:10:00 -1238.269222 0.6535 BFGS: 17 21:10:00 -1238.332014 0.6535 BFGS: 18 21:10:00 -1238.394914 0.6509 BFGS: 19 21:10:00 -1238.457439 0.6460 BFGS: 20 21:10:00 -1238.519091 0.6393 BFGS: 21 21:10:00 -1238.579693 0.6310 BFGS: 22 21:10:00 -1238.663521 0.6215 BFGS: 23 21:10:00 -1238.722241 0.6111 BFGS: 24 21:10:00 -1238.780241 0.5997 BFGS: 25 21:10:00 -1238.836690 0.5876 BFGS: 26 21:10:00 -1238.892016 0.5746 BFGS: 27 21:10:00 -1238.945696 0.5611 BFGS: 28 21:10:00 -1238.998487 0.5470 BFGS: 29 21:10:00 -1239.049475 0.5324 BFGS: 30 21:10:00 -1239.099004 0.5174 BFGS: 31 21:10:00 -1239.146910 0.5019 BFGS: 32 21:10:00 -1239.193730 0.4861 BFGS: 33 21:10:00 -1239.252397 0.4697 BFGS: 34 21:10:00 -1239.303875 0.4534 BFGS: 35 21:10:01 -1239.345409 0.4368 BFGS: 36 21:10:01 -1239.385958 0.4199 BFGS: 37 21:10:01 -1239.424148 0.4026 BFGS: 38 21:10:01 -1239.460174 0.3850 BFGS: 39 21:10:01 -1239.503494 0.3671 BFGS: 40 21:10:01 -1239.536783 0.3489 BFGS: 41 21:10:01 -1239.568274 0.3304 BFGS: 42 21:10:01 -1239.597831 0.3116 BFGS: 43 21:10:01 -1239.642105 0.2924 BFGS: 44 21:10:01 -1239.668216 0.2732 BFGS: 45 21:10:01 -1239.692273 0.2535 BFGS: 46 21:10:01 -1239.714098 0.2335 BFGS: 47 21:10:01 -1239.734556 0.2131 BFGS: 48 21:10:01 -1239.752888 0.1923 BFGS: 49 21:10:01 -1239.775423 0.1709 BFGS: 50 21:10:01 -1239.790058 0.1493 BFGS: 51 21:10:01 -1239.801963 0.1272 BFGS: 52 21:10:01 -1239.811614 0.1045 BFGS: 53 21:10:01 -1239.819761 0.0812 BFGS: 54 21:10:01 -1239.825233 0.0570 BFGS: 55 21:10:01 -1239.828338 0.0317 BFGS: 56 21:10:01 -1239.829644 0.0065 BFGS: 57 21:10:01 -1239.829587 0.0051 BFGS: 58 21:10:01 -1239.829641 0.0002 BFGS: 59 21:10:01 -1239.829681 0.0000 BFGS: 60 21:10:01 -1239.829673 0.0000 BFGS: 61 21:10:01 -1239.829654 0.0000 BFGS: 62 21:10:01 -1239.829653 0.0000 BFGS: 63 21:10:01 -1239.829665 0.0000 BFGS: 64 21:10:01 -1239.829662 0.0000 BFGS: 65 21:10:01 -1239.829652 0.0000 BFGS: 66 21:10:01 -1239.829667 0.0000 BFGS: 67 21:10:01 -1239.829667 0.0000 BFGS: 68 21:10:01 -1239.829668 0.0000 BFGS: 69 21:10:01 -1239.829667 0.0000 BFGS: 70 21:10:01 -1239.829659 0.0000 BFGS: 71 21:10:01 -1239.829665 0.0000 BFGS: 72 21:10:01 -1239.829666 0.0000 BFGS: 73 21:10:01 -1239.829666 0.0000 BFGS: 74 21:10:01 -1239.829666 0.0000 BFGS: 75 21:10:01 -1239.829666 0.0000 BFGS: 76 21:10:01 -1239.829667 0.0000 BFGS: 77 21:10:01 -1239.829667 0.0000 BFGS: 78 21:10:02 -1239.829659 0.0000 BFGS: 79 21:10:02 -1239.829666 0.0000 BFGS: 80 21:10:02 -1239.829666 0.0000 BFGS: 81 21:10:02 -1239.829666 0.0000 BFGS: 82 21:10:02 -1239.829666 0.0000 BFGS: 83 21:10:02 -1239.829666 0.0000 BFGS: 84 21:10:02 -1239.829667 0.0000 BFGS: 85 21:10:02 -1239.829667 0.0000 BFGS: 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0.0000 BFGS: 138 21:10:03 -1239.829659 0.0000 BFGS: 139 21:10:03 -1239.829666 0.0000 BFGS: 140 21:10:03 -1239.829666 0.0000 BFGS: 141 21:10:03 -1239.829666 0.0000 BFGS: 142 21:10:03 -1239.829667 0.0000 BFGS: 143 21:10:03 -1239.829667 0.0000 BFGS: 144 21:10:03 -1239.829666 0.0000 BFGS: 145 21:10:03 -1239.829666 0.0000 BFGS: 146 21:10:03 -1239.829659 0.0000 BFGS: 147 21:10:03 -1239.829666 0.0000 BFGS: 148 21:10:03 -1239.829666 0.0000 BFGS: 149 21:10:03 -1239.829666 0.0000 BFGS: 150 21:10:03 -1239.829667 0.0000 BFGS: 151 21:10:03 -1239.829667 0.0000 BFGS: 152 21:10:03 -1239.829666 0.0000 BFGS: 153 21:10:03 -1239.829666 0.0000 BFGS: 154 21:10:03 -1239.829666 0.0000 BFGS: 155 21:10:03 -1239.829659 0.0000 BFGS: 156 21:10:03 -1239.829666 0.0000 BFGS: 157 21:10:03 -1239.829666 0.0000 BFGS: 158 21:10:03 -1239.829667 0.0000 BFGS: 159 21:10:03 -1239.829666 0.0000 BFGS: 160 21:10:03 -1239.829666 0.0000 BFGS: 161 21:10:03 -1239.829666 0.0000 BFGS: 162 21:10:03 -1239.829659 0.0000 BFGS: 163 21:10:03 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0.0000 BFGS: 215 21:10:05 -1239.829667 0.0000 BFGS: 216 21:10:05 -1239.829666 0.0000 BFGS: 217 21:10:05 -1239.829666 0.0000 BFGS: 218 21:10:05 -1239.829666 0.0000 BFGS: 219 21:10:05 -1239.829659 0.0000 BFGS: 220 21:10:05 -1239.829666 0.0000 BFGS: 221 21:10:05 -1239.829666 0.0000 BFGS: 222 21:10:05 -1239.829667 0.0000 BFGS: 223 21:10:05 -1239.829666 0.0000 BFGS: 224 21:10:05 -1239.829666 0.0000 BFGS: 225 21:10:05 -1239.829666 0.0000 BFGS: 226 21:10:05 -1239.829659 0.0000 BFGS: 227 21:10:05 -1239.829666 0.0000 BFGS: 228 21:10:05 -1239.829666 0.0000 BFGS: 229 21:10:05 -1239.829666 0.0000 BFGS: 230 21:10:05 -1239.829667 0.0000 BFGS: 231 21:10:05 -1239.829667 0.0000 BFGS: 232 21:10:05 -1239.829666 0.0000 BFGS: 233 21:10:05 -1239.829666 0.0000 BFGS: 234 21:10:05 -1239.829659 0.0000 BFGS: 235 21:10:05 -1239.829666 0.0000 BFGS: 236 21:10:05 -1239.829666 0.0000 BFGS: 237 21:10:05 -1239.829666 0.0000 BFGS: 238 21:10:05 -1239.829667 0.0000 BFGS: 239 21:10:05 -1239.829667 0.0000 BFGS: 240 21:10:05 -1239.829666 0.0000 BFGS: 241 21:10:05 -1239.829666 0.0000 BFGS: 242 21:10:05 -1239.829659 0.0000 BFGS: 243 21:10:05 -1239.829666 0.0000 BFGS: 244 21:10:05 -1239.829666 0.0000 BFGS: 245 21:10:05 -1239.829666 0.0000 BFGS: 246 21:10:05 -1239.829667 0.0000 BFGS: 247 21:10:05 -1239.829667 0.0000 BFGS: 248 21:10:05 -1239.829666 0.0000 BFGS: 249 21:10:06 -1239.829666 0.0000 BFGS: 250 21:10:06 -1239.829666 0.0000 BFGS: 251 21:10:06 -1239.829659 0.0000 BFGS: 252 21:10:06 -1239.829666 0.0000 BFGS: 253 21:10:06 -1239.829666 0.0000 BFGS: 254 21:10:06 -1239.829667 0.0000 BFGS: 255 21:10:06 -1239.829666 0.0000 BFGS: 256 21:10:06 -1239.829666 0.0000 BFGS: 257 21:10:06 -1239.829666 0.0000 BFGS: 258 21:10:06 -1239.829659 0.0000 BFGS: 259 21:10:06 -1239.829666 0.0000 BFGS: 260 21:10:06 -1239.829666 0.0000 BFGS: 261 21:10:06 -1239.829666 0.0000 BFGS: 262 21:10:06 -1239.829667 0.0000 BFGS: 263 21:10:06 -1239.829667 0.0000 BFGS: 264 21:10:06 -1239.829666 0.0000 BFGS: 265 21:10:06 -1239.829666 0.0000 BFGS: 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0.0000 BFGS: 292 21:10:07 -1239.829666 0.0000 BFGS: 293 21:10:07 -1239.829666 0.0000 BFGS: 294 21:10:07 -1239.829667 0.0000 BFGS: 295 21:10:07 -1239.829667 0.0000 BFGS: 296 21:10:07 -1239.829666 0.0000 BFGS: 297 21:10:07 -1239.829666 0.0000 BFGS: 298 21:10:07 -1239.829659 0.0000 BFGS: 299 21:10:07 -1239.829666 0.0000 BFGS: 300 21:10:07 -1239.829666 0.0000 BFGS: 301 21:10:07 -1239.829666 0.0000 BFGS: 302 21:10:07 -1239.829667 0.0000 BFGS: 303 21:10:07 -1239.829667 0.0000 BFGS: 304 21:10:07 -1239.829666 0.0000 BFGS: 305 21:10:07 -1239.829666 0.0000 BFGS: 306 21:10:07 -1239.829659 0.0000 BFGS: 307 21:10:07 -1239.829666 0.0000 BFGS: 308 21:10:07 -1239.829666 0.0000 BFGS: 309 21:10:07 -1239.829666 0.0000 BFGS: 310 21:10:07 -1239.829667 0.0000 BFGS: 311 21:10:07 -1239.829667 0.0000 BFGS: 312 21:10:08 -1239.829666 0.0000 BFGS: 313 21:10:08 -1239.829666 0.0000 BFGS: 314 21:10:08 -1239.829666 0.0000 BFGS: 315 21:10:08 -1239.829659 0.0000 BFGS: 316 21:10:08 -1239.829666 0.0000 BFGS: 317 21:10:08 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9860 21:14:12 -1239.829666 0.0000 BFGS: 9861 21:14:12 -1239.829666 0.0000 BFGS: 9862 21:14:12 -1239.829667 0.0000 BFGS: 9863 21:14:12 -1239.829667 0.0000 BFGS: 9864 21:14:12 -1239.829666 0.0000 BFGS: 9865 21:14:12 -1239.829666 0.0000 BFGS: 9866 21:14:12 -1239.829659 0.0000 BFGS: 9867 21:14:12 -1239.829666 0.0000 BFGS: 9868 21:14:12 -1239.829666 0.0000 BFGS: 9869 21:14:12 -1239.829666 0.0000 BFGS: 9870 21:14:13 -1239.829667 0.0000 BFGS: 9871 21:14:13 -1239.829667 0.0000 BFGS: 9872 21:14:13 -1239.829666 0.0000 BFGS: 9873 21:14:13 -1239.829666 0.0000 BFGS: 9874 21:14:13 -1239.829659 0.0000 BFGS: 9875 21:14:13 -1239.829666 0.0000 BFGS: 9876 21:14:13 -1239.829666 0.0000 BFGS: 9877 21:14:13 -1239.829666 0.0000 BFGS: 9878 21:14:13 -1239.829667 0.0000 BFGS: 9879 21:14:13 -1239.829667 0.0000 BFGS: 9880 21:14:13 -1239.829666 0.0000 BFGS: 9881 21:14:13 -1239.829666 0.0000 BFGS: 9882 21:14:13 -1239.829666 0.0000 BFGS: 9883 21:14:13 -1239.829659 0.0000 BFGS: 9884 21:14:13 -1239.829666 0.0000 BFGS: 9885 21:14:13 -1239.829666 0.0000 BFGS: 9886 21:14:13 -1239.829667 0.0000 BFGS: 9887 21:14:13 -1239.829666 0.0000 BFGS: 9888 21:14:13 -1239.829666 0.0000 BFGS: 9889 21:14:13 -1239.829666 0.0000 BFGS: 9890 21:14:13 -1239.829659 0.0000 BFGS: 9891 21:14:13 -1239.829666 0.0000 BFGS: 9892 21:14:13 -1239.829666 0.0000 BFGS: 9893 21:14:13 -1239.829666 0.0000 BFGS: 9894 21:14:13 -1239.829667 0.0000 BFGS: 9895 21:14:13 -1239.829667 0.0000 BFGS: 9896 21:14:13 -1239.829666 0.0000 BFGS: 9897 21:14:13 -1239.829666 0.0000 BFGS: 9898 21:14:13 -1239.829659 0.0000 BFGS: 9899 21:14:13 -1239.829666 0.0000 BFGS: 9900 21:14:13 -1239.829666 0.0000 BFGS: 9901 21:14:13 -1239.829666 0.0000 BFGS: 9902 21:14:13 -1239.829667 0.0000 BFGS: 9903 21:14:13 -1239.829667 0.0000 BFGS: 9904 21:14:13 -1239.829666 0.0000 BFGS: 9905 21:14:13 -1239.829666 0.0000 BFGS: 9906 21:14:13 -1239.829659 0.0000 BFGS: 9907 21:14:13 -1239.829666 0.0000 BFGS: 9908 21:14:13 -1239.829666 0.0000 BFGS: 9909 21:14:14 -1239.829666 0.0000 BFGS: 9910 21:14:14 -1239.829667 0.0000 BFGS: 9911 21:14:14 -1239.829667 0.0000 BFGS: 9912 21:14:14 -1239.829666 0.0000 BFGS: 9913 21:14:14 -1239.829666 0.0000 BFGS: 9914 21:14:14 -1239.829666 0.0000 BFGS: 9915 21:14:14 -1239.829659 0.0000 BFGS: 9916 21:14:14 -1239.829666 0.0000 BFGS: 9917 21:14:14 -1239.829666 0.0000 BFGS: 9918 21:14:14 -1239.829667 0.0000 BFGS: 9919 21:14:14 -1239.829666 0.0000 BFGS: 9920 21:14:14 -1239.829666 0.0000 BFGS: 9921 21:14:14 -1239.829666 0.0000 BFGS: 9922 21:14:14 -1239.829659 0.0000 BFGS: 9923 21:14:14 -1239.829666 0.0000 BFGS: 9924 21:14:14 -1239.829666 0.0000 BFGS: 9925 21:14:14 -1239.829666 0.0000 BFGS: 9926 21:14:14 -1239.829667 0.0000 BFGS: 9927 21:14:14 -1239.829667 0.0000 BFGS: 9928 21:14:14 -1239.829666 0.0000 BFGS: 9929 21:14:14 -1239.829666 0.0000 BFGS: 9930 21:14:14 -1239.829659 0.0000 BFGS: 9931 21:14:14 -1239.829666 0.0000 BFGS: 9932 21:14:14 -1239.829666 0.0000 BFGS: 9933 21:14:14 -1239.829666 0.0000 BFGS: 9934 21:14:14 -1239.829667 0.0000 BFGS: 9935 21:14:14 -1239.829667 0.0000 BFGS: 9936 21:14:14 -1239.829666 0.0000 BFGS: 9937 21:14:14 -1239.829666 0.0000 BFGS: 9938 21:14:14 -1239.829659 0.0000 BFGS: 9939 21:14:14 -1239.829666 0.0000 BFGS: 9940 21:14:14 -1239.829666 0.0000 BFGS: 9941 21:14:14 -1239.829666 0.0000 BFGS: 9942 21:14:14 -1239.829667 0.0000 BFGS: 9943 21:14:14 -1239.829667 0.0000 BFGS: 9944 21:14:14 -1239.829666 0.0000 BFGS: 9945 21:14:14 -1239.829666 0.0000 BFGS: 9946 21:14:14 -1239.829666 0.0000 BFGS: 9947 21:14:14 -1239.829659 0.0000 BFGS: 9948 21:14:15 -1239.829666 0.0000 BFGS: 9949 21:14:15 -1239.829666 0.0000 BFGS: 9950 21:14:15 -1239.829667 0.0000 BFGS: 9951 21:14:15 -1239.829666 0.0000 BFGS: 9952 21:14:15 -1239.829666 0.0000 BFGS: 9953 21:14:15 -1239.829666 0.0000 BFGS: 9954 21:14:15 -1239.829659 0.0000 BFGS: 9955 21:14:15 -1239.829666 0.0000 BFGS: 9956 21:14:15 -1239.829666 0.0000 BFGS: 9957 21:14:15 -1239.829666 0.0000 BFGS: 9958 21:14:15 -1239.829667 0.0000 BFGS: 9959 21:14:15 -1239.829667 0.0000 BFGS: 9960 21:14:15 -1239.829666 0.0000 BFGS: 9961 21:14:15 -1239.829666 0.0000 BFGS: 9962 21:14:15 -1239.829659 0.0000 BFGS: 9963 21:14:15 -1239.829666 0.0000 BFGS: 9964 21:14:15 -1239.829666 0.0000 BFGS: 9965 21:14:15 -1239.829666 0.0000 BFGS: 9966 21:14:15 -1239.829667 0.0000 BFGS: 9967 21:14:15 -1239.829667 0.0000 BFGS: 9968 21:14:15 -1239.829666 0.0000 BFGS: 9969 21:14:15 -1239.829666 0.0000 BFGS: 9970 21:14:15 -1239.829659 0.0000 BFGS: 9971 21:14:15 -1239.829666 0.0000 BFGS: 9972 21:14:15 -1239.829666 0.0000 BFGS: 9973 21:14:15 -1239.829666 0.0000 BFGS: 9974 21:14:15 -1239.829667 0.0000 BFGS: 9975 21:14:15 -1239.829667 0.0000 BFGS: 9976 21:14:15 -1239.829666 0.0000 BFGS: 9977 21:14:15 -1239.829666 0.0000 BFGS: 9978 21:14:15 -1239.829666 0.0000 BFGS: 9979 21:14:15 -1239.829659 0.0000 BFGS: 9980 21:14:15 -1239.829666 0.0000 BFGS: 9981 21:14:15 -1239.829666 0.0000 BFGS: 9982 21:14:15 -1239.829667 0.0000 BFGS: 9983 21:14:15 -1239.829666 0.0000 BFGS: 9984 21:14:15 -1239.829666 0.0000 BFGS: 9985 21:14:15 -1239.829666 0.0000 BFGS: 9986 21:14:15 -1239.829659 0.0000 BFGS: 9987 21:14:15 -1239.829666 0.0000 BFGS: 9988 21:14:16 -1239.829666 0.0000 BFGS: 9989 21:14:16 -1239.829666 0.0000 BFGS: 9990 21:14:16 -1239.829667 0.0000 BFGS: 9991 21:14:16 -1239.829667 0.0000 BFGS: 9992 21:14:16 -1239.829666 0.0000 BFGS: 9993 21:14:16 -1239.829666 0.0000 BFGS: 9994 21:14:16 -1239.829659 0.0000 BFGS: 9995 21:14:16 -1239.829666 0.0000 BFGS: 9996 21:14:16 -1239.829666 0.0000 BFGS: 9997 21:14:16 -1239.829666 0.0000 BFGS: 9998 21:14:16 -1239.829667 0.0000 BFGS: 9999 21:14:16 -1239.829667 0.0000 BFGS: 10000 21:14:16 -1239.829666 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.3564533968033834e-08 eV/Angstrom Maximum stress component: 5.846444652192417e-10 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', '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 = [[2.22634054e-32 6.36781873e-01 6.36781873e-01] [0.00000000e+00 3.63218127e-01 6.36781873e-01] [5.41986424e-32 6.36781873e-01 3.63218127e-01] [0.00000000e+00 3.63218127e-01 3.63218127e-01] [6.36781873e-01 0.00000000e+00 6.36781873e-01] [6.36781873e-01 0.00000000e+00 3.63218127e-01] [3.63218127e-01 8.24632258e-17 6.36781873e-01] [3.63218127e-01 0.00000000e+00 3.63218127e-01] [6.36781873e-01 6.36781873e-01 2.95889839e-32] [3.63218127e-01 6.36781873e-01 0.00000000e+00] [6.36781873e-01 3.63218127e-01 4.31072886e-32] [3.63218127e-01 3.63218127e-01 8.24632258e-17] [5.00000000e-01 1.36781873e-01 1.36781873e-01] [5.00000000e-01 8.63218127e-01 1.36781873e-01] [5.00000000e-01 1.36781873e-01 8.63218127e-01] [5.00000000e-01 8.63218127e-01 8.63218127e-01] [1.36781873e-01 5.00000000e-01 1.36781873e-01] [1.36781873e-01 5.00000000e-01 8.63218127e-01] [8.63218127e-01 5.00000000e-01 1.36781873e-01] [8.63218127e-01 5.00000000e-01 8.63218127e-01] [1.36781873e-01 1.36781873e-01 5.00000000e-01] [8.63218127e-01 1.36781873e-01 5.00000000e-01] [1.36781873e-01 8.63218127e-01 5.00000000e-01] [8.63218127e-01 8.63218127e-01 5.00000000e-01] [2.50000000e-01 1.65710779e-01 3.34289221e-01] [7.50000000e-01 8.34289221e-01 3.34289221e-01] [7.50000000e-01 1.65710779e-01 6.65710779e-01] [2.50000000e-01 8.34289221e-01 6.65710779e-01] [3.34289221e-01 2.50000000e-01 1.65710779e-01] [3.34289221e-01 7.50000000e-01 8.34289221e-01] [6.65710779e-01 7.50000000e-01 1.65710779e-01] [6.65710779e-01 2.50000000e-01 8.34289221e-01] [1.65710779e-01 3.34289221e-01 2.50000000e-01] [8.34289221e-01 3.34289221e-01 7.50000000e-01] [1.65710779e-01 6.65710779e-01 7.50000000e-01] [8.34289221e-01 6.65710779e-01 2.50000000e-01] [1.65710779e-01 2.50000000e-01 6.65710779e-01] [8.34289221e-01 7.50000000e-01 6.65710779e-01] [1.65710779e-01 7.50000000e-01 3.34289221e-01] [8.34289221e-01 2.50000000e-01 3.34289221e-01] [2.50000000e-01 3.34289221e-01 8.34289221e-01] [7.50000000e-01 3.34289221e-01 1.65710779e-01] [7.50000000e-01 6.65710779e-01 8.34289221e-01] [2.50000000e-01 6.65710779e-01 1.65710779e-01] [3.34289221e-01 1.65710779e-01 7.50000000e-01] [3.34289221e-01 8.34289221e-01 2.50000000e-01] [6.65710779e-01 1.65710779e-01 2.50000000e-01] [6.65710779e-01 8.34289221e-01 7.50000000e-01] [2.50000000e-01 6.22368865e-01 8.77631135e-01] [7.50000000e-01 3.77631135e-01 8.77631135e-01] [7.50000000e-01 6.22368865e-01 1.22368865e-01] [2.50000000e-01 3.77631135e-01 1.22368865e-01] [8.77631135e-01 2.50000000e-01 6.22368865e-01] [8.77631135e-01 7.50000000e-01 3.77631135e-01] [1.22368865e-01 7.50000000e-01 6.22368865e-01] [1.22368865e-01 2.50000000e-01 3.77631135e-01] [6.22368865e-01 8.77631135e-01 2.50000000e-01] [3.77631135e-01 8.77631135e-01 7.50000000e-01] [6.22368865e-01 1.22368865e-01 7.50000000e-01] [3.77631135e-01 1.22368865e-01 2.50000000e-01] [6.22368865e-01 2.50000000e-01 1.22368865e-01] [3.77631135e-01 7.50000000e-01 1.22368865e-01] [6.22368865e-01 7.50000000e-01 8.77631135e-01] [3.77631135e-01 2.50000000e-01 8.77631135e-01] [2.50000000e-01 8.77631135e-01 3.77631135e-01] [7.50000000e-01 8.77631135e-01 6.22368865e-01] [7.50000000e-01 1.22368865e-01 3.77631135e-01] [2.50000000e-01 1.22368865e-01 6.22368865e-01] [8.77631135e-01 6.22368865e-01 7.50000000e-01] [8.77631135e-01 3.77631135e-01 2.50000000e-01] [1.22368865e-01 6.22368865e-01 2.50000000e-01] [1.22368865e-01 3.77631135e-01 7.50000000e-01]] cellpar = Cell([[10.375254308401754, -3.007316217919058e-32, 1.2496741193588734e-31], [-2.80500897711354e-31, 10.375254308401754, 1.181511920290726e-18], [-1.199386336812394e-31, 1.1815119202915822e-18, 10.375254308401754]]) forces = [[ 2.18256867e-29 -4.35645340e-08 -4.35645340e-08] [-8.73027467e-29 4.35645340e-08 -4.35645340e-08] [ 6.74183013e-40 -4.35645340e-08 4.35645340e-08] [ 8.73027467e-29 4.35645340e-08 4.35645340e-08] [-4.35645340e-08 -4.91738521e-27 -4.35645340e-08] [-4.35645340e-08 4.89555952e-27 4.35645340e-08] [ 4.35645340e-08 -4.98286227e-27 -4.35645340e-08] [ 4.35645340e-08 4.87373384e-27 4.35645340e-08] [-4.35645340e-08 -4.35645340e-08 -4.91738521e-27] [ 4.35645340e-08 -4.35645340e-08 -4.98286227e-27] [-4.35645340e-08 4.35645340e-08 4.93921090e-27] [ 4.35645340e-08 4.35645340e-08 4.91738521e-27] [ 1.68140086e-39 -4.35645340e-08 -4.35645340e-08] [-1.09128433e-28 4.35645340e-08 -4.35645340e-08] [ 4.36513734e-29 -4.35645340e-08 4.35645340e-08] [ 1.09128433e-28 4.35645340e-08 4.35645340e-08] [-4.35645340e-08 -4.91738521e-27 -4.35645340e-08] [-4.35645340e-08 4.87373384e-27 4.35645340e-08] [ 4.35645340e-08 -4.96649300e-27 -4.35645340e-08] [ 4.35645340e-08 5.03742649e-27 4.35645340e-08] [-4.35645340e-08 -4.35645340e-08 -4.90647237e-27] [ 4.35645340e-08 -4.35645340e-08 -4.93921090e-27] [-4.35645340e-08 4.35645340e-08 4.95012374e-27] [ 4.35645340e-08 4.35645340e-08 4.89555952e-27] [-9.15435650e-23 3.60448671e-09 -3.60448671e-09] [ 2.65476338e-21 -3.60448671e-09 -3.60448671e-09] [-7.32348520e-22 3.60448671e-09 3.60448671e-09] [-1.46469704e-21 -3.60448671e-09 3.60448671e-09] [-3.60448671e-09 -1.46469663e-21 3.60448671e-09] [-3.60448671e-09 2.74630654e-21 -3.60448671e-09] [ 3.60448671e-09 2.38013310e-21 3.60448671e-09] [ 3.60448671e-09 -6.40805365e-22 -3.60448671e-09] [ 3.60448671e-09 -3.60448671e-09 -2.38013310e-21] [-3.60448671e-09 -3.60448671e-09 -6.40805365e-22] [ 3.60448671e-09 3.60448671e-09 -9.15431545e-23] [-3.60448671e-09 3.60448671e-09 1.37315388e-21] [ 3.60448671e-09 -1.09852237e-21 3.60448671e-09] [-3.60448671e-09 -2.47167584e-21 3.60448671e-09] [ 3.60448671e-09 3.02093723e-21 -3.60448671e-09] [-3.60448671e-09 -2.28858953e-21 -3.60448671e-09] [-1.92241486e-21 -3.60448671e-09 -3.60448671e-09] [ 3.66174260e-22 -3.60448671e-09 3.60448671e-09] [-5.49261390e-22 3.60448671e-09 -3.60448671e-09] [-3.66174260e-22 3.60448671e-09 3.60448671e-09] [-3.60448671e-09 3.60448671e-09 1.83087171e-21] [-3.60448671e-09 -3.60448671e-09 4.39409071e-21] [ 3.60448671e-09 3.60448671e-09 -2.74630284e-22] [ 3.60448671e-09 -3.60448671e-09 5.03489566e-21] [-3.66174260e-22 2.53380763e-09 -2.53380763e-09] [-5.85878816e-21 -2.53380763e-09 -2.53380763e-09] [ 9.15435650e-22 2.53380763e-09 2.53380763e-09] [-3.66174260e-22 -2.53380763e-09 2.53380763e-09] [-2.53380763e-09 5.49261419e-21 2.53380763e-09] [-2.53380763e-09 -8.97126965e-21 -2.53380763e-09] [ 2.53380763e-09 -5.85878787e-21 2.53380763e-09] [ 2.53380763e-09 9.15435621e-21 -2.53380763e-09] [ 2.53380763e-09 -2.53380763e-09 -7.14039835e-21] [-2.53380763e-09 -2.53380763e-09 6.77422352e-21] [ 2.53380763e-09 2.53380763e-09 7.32348548e-21] [-2.53380763e-09 2.53380763e-09 -6.40804926e-21] [ 2.53380763e-09 4.39409141e-21 2.53380763e-09] [-2.53380763e-09 -7.14039778e-21 2.53380763e-09] [ 2.53380763e-09 -4.76026567e-21 -2.53380763e-09] [-2.53380763e-09 7.32348491e-21 -2.53380763e-09] [-2.56321982e-21 -2.53380763e-09 -2.53380763e-09] [ 2.56321982e-21 -2.53380763e-09 2.53380763e-09] [-2.38013269e-21 2.53380763e-09 -2.53380763e-09] [ 2.19704556e-21 2.53380763e-09 2.53380763e-09] [-2.53380763e-09 2.53380763e-09 7.50657261e-21] [-2.53380763e-09 -2.53380763e-09 -7.87274687e-21] [ 2.53380763e-09 2.53380763e-09 -8.05583343e-21] [ 2.53380763e-09 -2.53380763e-09 7.50657204e-21]] stress = [ 5.84644465e-10 5.84644465e-10 5.84644465e-10 1.96654676e-27 -2.88480550e-57 1.16327535e-57] energy per atom = -17.219856479033034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0