element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_def_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0495301', '3.6759176', '0.50600817', '0.90363734', '0.17688175', '0.25203044', '0.041032101', '0.95060742', '0.36070685'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.74399183 0. 0.25 ] [0.47451393 0.60063476 0.27751651] [0.57659139 0.83350804 0.28411546]] spacegroup = 167 cell = [[8.0495, 0, 0], [-4.02475, 6.9710714877628, 0], [0, 0, 29.5894]] ========================================= Step Time Energy fmax BFGS: 0 14:45:59 -2042.260665 4.0695 BFGS: 1 14:45:59 -2049.498728 1.7974 BFGS: 2 14:45:59 -2051.244046 0.3946 BFGS: 3 14:46:00 -2051.368990 0.2763 BFGS: 4 14:46:00 -2051.472955 0.1812 BFGS: 5 14:46:00 -2051.497004 0.1256 BFGS: 6 14:46:00 -2051.513461 0.1522 BFGS: 7 14:46:00 -2051.524881 0.1669 BFGS: 8 14:46:00 -2051.528119 0.1769 BFGS: 9 14:46:00 -2051.529860 0.1796 BFGS: 10 14:46:00 -2051.534424 0.1802 BFGS: 11 14:46:00 -2051.548523 0.1772 BFGS: 12 14:46:01 -2051.564699 0.1721 BFGS: 13 14:46:01 -2051.576885 0.1661 BFGS: 14 14:46:01 -2051.589137 0.1721 BFGS: 15 14:46:01 -2051.602121 0.1745 BFGS: 16 14:46:02 -2051.619785 0.1725 BFGS: 17 14:46:02 -2051.632216 0.1672 BFGS: 18 14:46:02 -2051.644291 0.1593 BFGS: 19 14:46:02 -2051.660217 0.1494 BFGS: 20 14:46:03 -2051.670426 0.1380 BFGS: 21 14:46:03 -2051.689816 0.1255 BFGS: 22 14:46:03 -2051.698562 0.1121 BFGS: 23 14:46:03 -2051.710662 0.1013 BFGS: 24 14:46:03 -2051.716989 0.1125 BFGS: 25 14:46:04 -2051.722594 0.1240 BFGS: 26 14:46:04 -2051.727006 0.1358 BFGS: 27 14:46:04 -2051.735065 0.1477 BFGS: 28 14:46:04 -2051.737922 0.1602 BFGS: 29 14:46:04 -2051.739847 0.1731 BFGS: 30 14:46:05 -2051.741131 0.1849 BFGS: 31 14:46:05 -2051.742985 0.1940 BFGS: 32 14:46:05 -2051.747305 0.2040 BFGS: 33 14:46:05 -2051.746862 0.2048 BFGS: 34 14:46:05 -2051.751127 0.1969 BFGS: 35 14:46:06 -2051.756185 0.1862 BFGS: 36 14:46:06 -2051.761665 0.1763 BFGS: 37 14:46:06 -2051.767727 0.1680 BFGS: 38 14:46:06 -2051.774491 0.1610 BFGS: 39 14:46:06 -2051.781667 0.1549 BFGS: 40 14:46:07 -2051.789071 0.1495 BFGS: 41 14:46:07 -2051.796838 0.1446 BFGS: 42 14:46:07 -2051.811074 0.1402 BFGS: 43 14:46:07 -2051.819299 0.1362 BFGS: 44 14:46:07 -2051.822539 0.1327 BFGS: 45 14:46:08 -2051.830734 0.1292 BFGS: 46 14:46:08 -2051.838973 0.1259 BFGS: 47 14:46:08 -2051.847475 0.1227 BFGS: 48 14:46:08 -2051.855975 0.1197 BFGS: 49 14:46:08 -2051.864103 0.1169 BFGS: 50 14:46:09 -2051.872555 0.1141 BFGS: 51 14:46:09 -2051.879881 0.1117 BFGS: 52 14:46:09 -2051.888387 0.1092 BFGS: 53 14:46:09 -2051.901679 0.1069 BFGS: 54 14:46:09 -2051.909988 0.1060 BFGS: 55 14:46:10 -2051.915117 0.1049 BFGS: 56 14:46:10 -2051.923333 0.1038 BFGS: 57 14:46:10 -2051.931462 0.1025 BFGS: 58 14:46:11 -2051.944443 0.1011 BFGS: 59 14:46:11 -2051.957477 0.0998 BFGS: 60 14:46:11 -2051.960253 0.0984 BFGS: 61 14:46:11 -2051.967878 0.0969 BFGS: 62 14:46:12 -2051.980503 0.0953 BFGS: 63 14:46:12 -2051.994017 0.0937 BFGS: 64 14:46:12 -2052.001330 0.0922 BFGS: 65 14:46:12 -2052.008396 0.0905 BFGS: 66 14:46:13 -2052.015518 0.0888 BFGS: 67 14:46:13 -2052.022427 0.0870 BFGS: 68 14:46:13 -2052.029254 0.0852 BFGS: 69 14:46:13 -2052.030750 0.0834 BFGS: 70 14:46:13 -2052.037218 0.0815 BFGS: 71 14:46:14 -2052.043568 0.0796 BFGS: 72 14:46:14 -2052.049949 0.0778 BFGS: 73 14:46:14 -2052.055904 0.0758 BFGS: 74 14:46:14 -2052.067971 0.0739 BFGS: 75 14:46:14 -2052.073846 0.0721 BFGS: 76 14:46:15 -2052.079487 0.0702 BFGS: 77 14:46:15 -2052.091057 0.0682 BFGS: 78 14:46:15 -2052.096401 0.0663 BFGS: 79 14:46:15 -2052.106394 0.0644 BFGS: 80 14:46:15 -2052.111257 0.0624 BFGS: 81 14:46:16 -2052.115987 0.0605 BFGS: 82 14:46:16 -2052.120642 0.0585 BFGS: 83 14:46:16 -2052.125005 0.0565 BFGS: 84 14:46:16 -2052.129481 0.0544 BFGS: 85 14:46:17 -2052.133620 0.0524 BFGS: 86 14:46:17 -2052.143675 0.0503 BFGS: 87 14:46:17 -2052.147624 0.0483 BFGS: 88 14:46:18 -2052.156284 0.0462 BFGS: 89 14:46:18 -2052.172412 0.0443 BFGS: 90 14:46:18 -2052.170924 0.0423 BFGS: 91 14:46:18 -2052.179102 0.0404 BFGS: 92 14:46:19 -2052.182225 0.0385 BFGS: 93 14:46:19 -2052.185143 0.0364 BFGS: 94 14:46:19 -2052.187903 0.0343 BFGS: 95 14:46:19 -2052.196629 0.0322 BFGS: 96 14:46:20 -2052.198969 0.0301 BFGS: 97 14:46:20 -2052.201253 0.0280 BFGS: 98 14:46:20 -2052.203166 0.0259 BFGS: 99 14:46:20 -2052.211185 0.0237 BFGS: 100 14:46:20 -2052.206640 0.0217 BFGS: 101 14:46:21 -2052.208240 0.0195 BFGS: 102 14:46:21 -2052.209699 0.0172 BFGS: 103 14:46:21 -2052.210939 0.0150 BFGS: 104 14:46:21 -2052.211862 0.0127 BFGS: 105 14:46:22 -2052.212727 0.0104 BFGS: 106 14:46:22 -2052.213402 0.0081 BFGS: 107 14:46:22 -2052.213410 0.0057 BFGS: 108 14:46:23 -2052.213864 0.0033 BFGS: 109 14:46:23 -2052.213872 0.0009 BFGS: 110 14:46:24 -2052.213954 0.0005 BFGS: 111 14:46:24 -2052.213929 0.0004 BFGS: 112 14:46:24 -2052.213966 0.0001 BFGS: 113 14:46:25 -2052.213957 0.0000 BFGS: 114 14:46:25 -2052.213952 0.0000 BFGS: 115 14:46:25 -2052.213973 0.0000 BFGS: 116 14:46:26 -2052.213948 0.0000 BFGS: 117 14:46:26 -2052.213962 0.0000 BFGS: 118 14:46:26 -2052.213954 0.0000 BFGS: 119 14:46:26 -2052.213949 0.0000 BFGS: 120 14:46:27 -2052.213959 0.0000 BFGS: 121 14:46:27 -2052.213958 0.0000 BFGS: 122 14:46:27 -2052.213960 0.0000 BFGS: 123 14:46:27 -2052.213956 0.0000 BFGS: 124 14:46:27 -2052.213965 0.0000 BFGS: 125 14:46:27 -2052.213949 0.0000 BFGS: 126 14:46:28 -2052.213953 0.0000 BFGS: 127 14:46:28 -2052.213966 0.0000 BFGS: 128 14:46:28 -2052.213962 0.0000 BFGS: 129 14:46:28 -2052.213952 0.0000 BFGS: 130 14:46:29 -2052.213956 0.0000 BFGS: 131 14:46:29 -2052.213963 0.0000 BFGS: 132 14:46:29 -2052.213965 0.0000 BFGS: 133 14:46:29 -2052.213952 0.0000 BFGS: 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0.0000 BFGS: 160 14:46:35 -2052.213955 0.0000 BFGS: 161 14:46:35 -2052.213957 0.0000 BFGS: 162 14:46:35 -2052.213963 0.0000 BFGS: 163 14:46:35 -2052.213953 0.0000 BFGS: 164 14:46:35 -2052.213966 0.0000 BFGS: 165 14:46:35 -2052.213957 0.0000 BFGS: 166 14:46:35 -2052.213963 0.0000 BFGS: 167 14:46:36 -2052.213952 0.0000 BFGS: 168 14:46:36 -2052.213959 0.0000 BFGS: 169 14:46:36 -2052.213961 0.0000 BFGS: 170 14:46:36 -2052.213955 0.0000 BFGS: 171 14:46:37 -2052.213966 0.0000 BFGS: 172 14:46:37 -2052.213954 0.0000 BFGS: 173 14:46:37 -2052.213965 0.0000 BFGS: 174 14:46:38 -2052.213950 0.0000 BFGS: 175 14:46:38 -2052.213959 0.0000 BFGS: 176 14:46:38 -2052.213963 0.0000 BFGS: 177 14:46:38 -2052.213952 0.0000 BFGS: 178 14:46:38 -2052.213969 0.0000 BFGS: 179 14:46:38 -2052.213950 0.0000 BFGS: 180 14:46:38 -2052.213965 0.0000 BFGS: 181 14:46:38 -2052.213955 0.0000 BFGS: 182 14:46:38 -2052.213957 0.0000 BFGS: 183 14:46:39 -2052.213963 0.0000 BFGS: 184 14:46:39 -2052.213953 0.0000 BFGS: 185 14:46:39 -2052.213966 0.0000 BFGS: 186 14:46:39 -2052.213957 0.0000 BFGS: 187 14:46:39 -2052.213963 0.0000 BFGS: 188 14:46:39 -2052.213952 0.0000 BFGS: 189 14:46:39 -2052.213965 0.0000 BFGS: 190 14:46:39 -2052.213956 0.0000 BFGS: 191 14:46:39 -2052.213953 0.0000 BFGS: 192 14:46:39 -2052.213963 0.0000 BFGS: 193 14:46:39 -2052.213955 0.0000 BFGS: 194 14:46:39 -2052.213965 0.0000 BFGS: 195 14:46:39 -2052.213954 0.0000 BFGS: 196 14:46:40 -2052.213955 0.0000 BFGS: 197 14:46:40 -2052.213963 0.0000 BFGS: 198 14:46:40 -2052.213957 0.0000 BFGS: 199 14:46:40 -2052.213963 0.0000 BFGS: 200 14:46:40 -2052.213955 0.0000 BFGS: 201 14:46:40 -2052.213951 0.0000 BFGS: 202 14:46:40 -2052.213969 0.0000 BFGS: 203 14:46:41 -2052.213950 0.0000 BFGS: 204 14:46:41 -2052.213965 0.0000 BFGS: 205 14:46:41 -2052.213959 0.0000 BFGS: 206 14:46:41 -2052.213961 0.0000 BFGS: 207 14:46:41 -2052.213955 0.0000 BFGS: 208 14:46:42 -2052.213955 0.0000 BFGS: 209 14:46:42 -2052.213969 0.0000 BFGS: 210 14:46:43 -2052.213950 0.0000 BFGS: 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-2052.213953 0.0000 BFGS: 263 14:47:05 -2052.213969 0.0000 BFGS: 264 14:47:05 -2052.213950 0.0000 BFGS: 265 14:47:06 -2052.213965 0.0000 BFGS: 266 14:47:06 -2052.213953 0.0000 BFGS: 267 14:47:07 -2052.213959 0.0000 BFGS: 268 14:47:07 -2052.213961 0.0000 BFGS: 269 14:47:08 -2052.213955 0.0000 BFGS: 270 14:47:08 -2052.213965 0.0000 BFGS: 271 14:47:09 -2052.213954 0.0000 BFGS: 272 14:47:09 -2052.213965 0.0000 BFGS: 273 14:47:09 -2052.213950 0.0000 BFGS: 274 14:47:10 -2052.213959 0.0000 BFGS: 275 14:47:10 -2052.213965 0.0000 BFGS: 276 14:47:11 -2052.213950 0.0000 BFGS: 277 14:47:11 -2052.213969 0.0000 BFGS: 278 14:47:12 -2052.213950 0.0000 BFGS: 279 14:47:12 -2052.213965 0.0000 BFGS: 280 14:47:12 -2052.213955 0.0000 BFGS: 281 14:47:13 -2052.213957 0.0000 BFGS: 282 14:47:13 -2052.213963 0.0000 BFGS: 283 14:47:13 -2052.213953 0.0000 BFGS: 284 14:47:14 -2052.213965 0.0000 BFGS: 285 14:47:14 -2052.213957 0.0000 BFGS: 286 14:47:15 -2052.213963 0.0000 BFGS: 287 14:47:15 -2052.213953 0.0000 BFGS: 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-2052.213959 0.0000 BFGS: 9907 15:28:00 -2052.213961 0.0000 BFGS: 9908 15:28:00 -2052.213955 0.0000 BFGS: 9909 15:28:00 -2052.213965 0.0000 BFGS: 9910 15:28:00 -2052.213954 0.0000 BFGS: 9911 15:28:01 -2052.213965 0.0000 BFGS: 9912 15:28:01 -2052.213950 0.0000 BFGS: 9913 15:28:01 -2052.213959 0.0000 BFGS: 9914 15:28:01 -2052.213963 0.0000 BFGS: 9915 15:28:01 -2052.213953 0.0000 BFGS: 9916 15:28:01 -2052.213965 0.0000 BFGS: 9917 15:28:01 -2052.213959 0.0000 BFGS: 9918 15:28:01 -2052.213950 0.0000 BFGS: 9919 15:28:01 -2052.213965 0.0000 BFGS: 9920 15:28:01 -2052.213953 0.0000 BFGS: 9921 15:28:01 -2052.213969 0.0000 BFGS: 9922 15:28:01 -2052.213950 0.0000 BFGS: 9923 15:28:01 -2052.213965 0.0000 BFGS: 9924 15:28:01 -2052.213953 0.0000 BFGS: 9925 15:28:01 -2052.213959 0.0000 BFGS: 9926 15:28:01 -2052.213961 0.0000 BFGS: 9927 15:28:02 -2052.213955 0.0000 BFGS: 9928 15:28:02 -2052.213965 0.0000 BFGS: 9929 15:28:02 -2052.213954 0.0000 BFGS: 9930 15:28:02 -2052.213965 0.0000 BFGS: 9931 15:28:02 -2052.213950 0.0000 BFGS: 9932 15:28:02 -2052.213959 0.0000 BFGS: 9933 15:28:02 -2052.213963 0.0000 BFGS: 9934 15:28:02 -2052.213953 0.0000 BFGS: 9935 15:28:02 -2052.213965 0.0000 BFGS: 9936 15:28:02 -2052.213959 0.0000 BFGS: 9937 15:28:02 -2052.213950 0.0000 BFGS: 9938 15:28:02 -2052.213965 0.0000 BFGS: 9939 15:28:02 -2052.213953 0.0000 BFGS: 9940 15:28:02 -2052.213969 0.0000 BFGS: 9941 15:28:02 -2052.213950 0.0000 BFGS: 9942 15:28:02 -2052.213965 0.0000 BFGS: 9943 15:28:02 -2052.213953 0.0000 BFGS: 9944 15:28:02 -2052.213959 0.0000 BFGS: 9945 15:28:02 -2052.213961 0.0000 BFGS: 9946 15:28:02 -2052.213955 0.0000 BFGS: 9947 15:28:02 -2052.213965 0.0000 BFGS: 9948 15:28:03 -2052.213954 0.0000 BFGS: 9949 15:28:03 -2052.213965 0.0000 BFGS: 9950 15:28:03 -2052.213950 0.0000 BFGS: 9951 15:28:03 -2052.213959 0.0000 BFGS: 9952 15:28:03 -2052.213963 0.0000 BFGS: 9953 15:28:03 -2052.213953 0.0000 BFGS: 9954 15:28:03 -2052.213965 0.0000 BFGS: 9955 15:28:03 -2052.213956 0.0000 BFGS: 9956 15:28:03 -2052.213963 0.0000 BFGS: 9957 15:28:03 -2052.213953 0.0000 BFGS: 9958 15:28:03 -2052.213959 0.0000 BFGS: 9959 15:28:03 -2052.213961 0.0000 BFGS: 9960 15:28:03 -2052.213955 0.0000 BFGS: 9961 15:28:03 -2052.213965 0.0000 BFGS: 9962 15:28:03 -2052.213956 0.0000 BFGS: 9963 15:28:03 -2052.213963 0.0000 BFGS: 9964 15:28:03 -2052.213953 0.0000 BFGS: 9965 15:28:03 -2052.213955 0.0000 BFGS: 9966 15:28:03 -2052.213966 0.0000 BFGS: 9967 15:28:03 -2052.213954 0.0000 BFGS: 9968 15:28:03 -2052.213965 0.0000 BFGS: 9969 15:28:03 -2052.213950 0.0000 BFGS: 9970 15:28:04 -2052.213959 0.0000 BFGS: 9971 15:28:04 -2052.213963 0.0000 BFGS: 9972 15:28:04 -2052.213953 0.0000 BFGS: 9973 15:28:04 -2052.213965 0.0000 BFGS: 9974 15:28:04 -2052.213957 0.0000 BFGS: 9975 15:28:04 -2052.213963 0.0000 BFGS: 9976 15:28:04 -2052.213953 0.0000 BFGS: 9977 15:28:04 -2052.213959 0.0000 BFGS: 9978 15:28:04 -2052.213961 0.0000 BFGS: 9979 15:28:04 -2052.213955 0.0000 BFGS: 9980 15:28:04 -2052.213965 0.0000 BFGS: 9981 15:28:04 -2052.213956 0.0000 BFGS: 9982 15:28:04 -2052.213963 0.0000 BFGS: 9983 15:28:04 -2052.213953 0.0000 BFGS: 9984 15:28:04 -2052.213955 0.0000 BFGS: 9985 15:28:04 -2052.213963 0.0000 BFGS: 9986 15:28:04 -2052.213956 0.0000 BFGS: 9987 15:28:04 -2052.213963 0.0000 BFGS: 9988 15:28:04 -2052.213956 0.0000 BFGS: 9989 15:28:05 -2052.213963 0.0000 BFGS: 9990 15:28:05 -2052.213955 0.0000 BFGS: 9991 15:28:05 -2052.213953 0.0000 BFGS: 9992 15:28:05 -2052.213969 0.0000 BFGS: 9993 15:28:05 -2052.213950 0.0000 BFGS: 9994 15:28:05 -2052.213965 0.0000 BFGS: 9995 15:28:05 -2052.213953 0.0000 BFGS: 9996 15:28:06 -2052.213959 0.0000 BFGS: 9997 15:28:06 -2052.213961 0.0000 BFGS: 9998 15:28:06 -2052.213955 0.0000 BFGS: 9999 15:28:06 -2052.213965 0.0000 BFGS: 10000 15:28:06 -2052.213956 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3576559830085308e-07 eV/Angstrom Maximum stress component: 7.969901056956019e-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', '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 = [[5.00000000e-01 0.00000000e+00 8.22169639e-32] [1.00000000e+00 5.00000000e-01 1.49925052e-31] [5.00000000e-01 5.00000000e-01 3.04686396e-31] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [7.50124737e-01 9.10048611e-31 2.50000000e-01] [1.00000000e+00 7.50124737e-01 2.50000000e-01] [2.49875263e-01 2.49875263e-01 2.50000000e-01] [4.16791404e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.34580703e-02 5.83333333e-01] [9.16541930e-01 5.83208596e-01 5.83333333e-01] [8.34580703e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.16791404e-01 9.16666667e-01] [5.83208596e-01 9.16541930e-01 9.16666667e-01] [2.49875263e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 2.49875263e-01 7.50000000e-01] [7.50124737e-01 7.50124737e-01 7.50000000e-01] [9.16541930e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.83208596e-01 8.33333333e-02] [4.16791404e-01 8.34580703e-02 8.33333333e-02] [5.83208596e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.16541930e-01 4.16666667e-01] [8.34580703e-02 4.16791404e-01 4.16666667e-01] [4.67762209e-01 5.95204910e-01 2.80405764e-01] [4.04795090e-01 8.72557299e-01 2.80405764e-01] [1.27442701e-01 5.32237791e-01 2.80405764e-01] [5.95204910e-01 4.67762209e-01 2.19594236e-01] [8.72557299e-01 4.04795090e-01 2.19594236e-01] [5.32237791e-01 1.27442701e-01 2.19594236e-01] [1.34428876e-01 9.28538243e-01 6.13739097e-01] [7.14617566e-02 2.05890632e-01 6.13739097e-01] [7.94109368e-01 8.65571124e-01 6.13739097e-01] [2.61871577e-01 8.01095542e-01 5.52927570e-01] [5.39223966e-01 7.38128423e-01 5.52927570e-01] [1.98904458e-01 4.60776034e-01 5.52927570e-01] [8.01095542e-01 2.61871577e-01 9.47072430e-01] [7.38128423e-01 5.39223966e-01 9.47072430e-01] [4.60776034e-01 1.98904458e-01 9.47072430e-01] [9.28538243e-01 1.34428876e-01 8.86260903e-01] [2.05890632e-01 7.14617566e-02 8.86260903e-01] [8.65571124e-01 7.94109368e-01 8.86260903e-01] [5.32237791e-01 4.04795090e-01 7.19594236e-01] [5.95204910e-01 1.27442701e-01 7.19594236e-01] [8.72557299e-01 4.67762209e-01 7.19594236e-01] [4.04795090e-01 5.32237791e-01 7.80405764e-01] [1.27442701e-01 5.95204910e-01 7.80405764e-01] [4.67762209e-01 8.72557299e-01 7.80405764e-01] [1.98904458e-01 7.38128423e-01 5.29275695e-02] [2.61871577e-01 4.60776034e-01 5.29275695e-02] [5.39223966e-01 8.01095542e-01 5.29275695e-02] [7.14617566e-02 8.65571124e-01 1.13739097e-01] [7.94109368e-01 9.28538243e-01 1.13739097e-01] [1.34428876e-01 2.05890632e-01 1.13739097e-01] [8.65571124e-01 7.14617566e-02 3.86260903e-01] [9.28538243e-01 7.94109368e-01 3.86260903e-01] [2.05890632e-01 1.34428876e-01 3.86260903e-01] [7.38128423e-01 1.98904458e-01 4.47072430e-01] [4.60776034e-01 2.61871577e-01 4.47072430e-01] [8.01095542e-01 5.39223966e-01 4.47072430e-01] [5.90450896e-01 8.34863417e-01 2.84612795e-01] [1.65136583e-01 7.55587479e-01 2.84612795e-01] [2.44412521e-01 4.09549104e-01 2.84612795e-01] [8.34863417e-01 5.90450896e-01 2.15387205e-01] [7.55587479e-01 1.65136583e-01 2.15387205e-01] [4.09549104e-01 2.44412521e-01 2.15387205e-01] [2.57117562e-01 1.68196750e-01 6.17946129e-01] [8.31803250e-01 8.89208123e-02 6.17946129e-01] [9.11079188e-01 7.42882438e-01 6.17946129e-01] [5.01530083e-01 9.23784229e-01 5.48720538e-01] [4.22254146e-01 4.98469917e-01 5.48720538e-01] [7.62157710e-02 5.77745854e-01 5.48720538e-01] [9.23784229e-01 5.01530083e-01 9.51279462e-01] [4.98469917e-01 4.22254146e-01 9.51279462e-01] [5.77745854e-01 7.62157710e-02 9.51279462e-01] [1.68196750e-01 2.57117562e-01 8.82053871e-01] [8.89208123e-02 8.31803250e-01 8.82053871e-01] [7.42882438e-01 9.11079188e-01 8.82053871e-01] [4.09549104e-01 1.65136583e-01 7.15387205e-01] [8.34863417e-01 2.44412521e-01 7.15387205e-01] [7.55587479e-01 5.90450896e-01 7.15387205e-01] [1.65136583e-01 4.09549104e-01 7.84612795e-01] [2.44412521e-01 8.34863417e-01 7.84612795e-01] [5.90450896e-01 7.55587479e-01 7.84612795e-01] [7.62157710e-02 4.98469917e-01 4.87205378e-02] [5.01530083e-01 5.77745854e-01 4.87205378e-02] [4.22254146e-01 9.23784229e-01 4.87205378e-02] [8.31803250e-01 7.42882438e-01 1.17946129e-01] [9.11079188e-01 1.68196750e-01 1.17946129e-01] [2.57117562e-01 8.89208123e-02 1.17946129e-01] [7.42882438e-01 8.31803250e-01 3.82053871e-01] [1.68196750e-01 9.11079188e-01 3.82053871e-01] [8.89208123e-02 2.57117562e-01 3.82053871e-01] [4.98469917e-01 7.62157710e-02 4.51279462e-01] [5.77745854e-01 5.01530083e-01 4.51279462e-01] [9.23784229e-01 4.22254146e-01 4.51279462e-01]] cellpar = Cell([[7.757234371414125, 4.601177666346792e-17, 2.641237079212024e-16], [-3.8786171857070606, 6.717962028754447, 5.499038763381263e-16], [8.599769088747651e-17, 2.810243119120539e-15, 30.58364132067741]]) forces = [[ 7.30070344e-22 -1.26451893e-21 4.67735519e-21] [-5.01923361e-22 -7.11291897e-22 4.67735519e-21] [-9.12587929e-22 -3.16129732e-22 -1.07938966e-21] [-5.01923361e-22 -7.11291897e-22 -3.95776209e-21] [-6.38811551e-22 1.10645406e-21 -4.31755864e-21] [-5.93182154e-22 -7.11291897e-22 -2.51857587e-21] [-7.30070344e-22 2.52903786e-21 3.59796553e-22] [ 1.36888189e-22 -1.18548650e-21 -6.11654141e-21] [ 7.30070344e-22 3.16129732e-22 3.59796553e-22] [ 2.69213439e-21 7.11291897e-22 3.95776209e-21] [ 6.38811551e-22 -7.90324330e-22 2.87837243e-21] [-2.28146982e-22 -3.95162165e-22 3.23816898e-21] [ 7.30070344e-22 -1.26451893e-21 4.67735519e-21] [-5.01923361e-22 -7.11291897e-22 4.67735519e-21] [-9.12587929e-22 -3.16129732e-22 -1.07938966e-21] [-5.01923361e-22 -7.11291897e-22 -3.95776209e-21] [-6.38811551e-22 1.10645406e-21 -4.31755864e-21] [-5.93182154e-22 -7.11291897e-22 -2.51857587e-21] [ 2.83657886e-08 1.99263590e-23 4.67832101e-21] [-1.41828943e-08 2.45654936e-08 3.61807381e-22] [-1.41828943e-08 -2.45654936e-08 3.56819908e-22] [ 2.83657886e-08 -1.18380399e-22 -1.79801695e-21] [-1.41828943e-08 2.45654936e-08 2.52058670e-21] [-1.41828943e-08 -2.45654936e-08 -3.62773199e-22] [ 2.83657886e-08 2.98054131e-23 4.66707737e-21] [-1.41828943e-08 2.45654936e-08 3.64618291e-22] [-1.41828943e-08 -2.45654936e-08 3.51198087e-22] [-2.83657886e-08 -1.68250728e-25 -1.08035548e-21] [ 1.41828943e-08 -2.45654936e-08 6.11453058e-21] [ 1.41828943e-08 2.45654936e-08 2.52155252e-21] [-2.83657886e-08 -4.95635214e-23 -3.23913480e-21] [ 1.41828943e-08 -2.45654936e-08 -3.61807381e-22] [ 1.41828943e-08 2.45654936e-08 4.68033184e-21] [-2.83657886e-08 -6.93216296e-23 -1.06911184e-21] [ 1.41828943e-08 -2.45654936e-08 6.11171967e-21] [ 1.41828943e-08 2.45654936e-08 2.52717434e-21] [-6.74734274e-08 -8.83160749e-08 -6.45861296e-08] [ 1.10220678e-07 -1.42756648e-08 -6.45861296e-08] [-4.27472507e-08 1.02591740e-07 -6.45861296e-08] [-4.27472507e-08 -1.02591740e-07 6.45861296e-08] [-6.74734274e-08 8.83160749e-08 6.45861296e-08] [ 1.10220678e-07 1.42756648e-08 6.45861296e-08] [-6.74734274e-08 -8.83160749e-08 -6.45861296e-08] [ 1.10220678e-07 -1.42756648e-08 -6.45861296e-08] [-4.27472507e-08 1.02591740e-07 -6.45861296e-08] [-4.27472507e-08 -1.02591740e-07 6.45861296e-08] [-6.74734274e-08 8.83160749e-08 6.45861296e-08] [ 1.10220678e-07 1.42756648e-08 6.45861296e-08] [-6.74734274e-08 -8.83160749e-08 -6.45861296e-08] [ 1.10220678e-07 -1.42756648e-08 -6.45861296e-08] [-4.27472507e-08 1.02591740e-07 -6.45861296e-08] [-4.27472507e-08 -1.02591740e-07 6.45861296e-08] [-6.74734274e-08 8.83160749e-08 6.45861296e-08] [ 1.10220678e-07 1.42756648e-08 6.45861296e-08] [ 6.74734274e-08 8.83160749e-08 6.45861296e-08] [-1.10220678e-07 1.42756648e-08 6.45861296e-08] [ 4.27472507e-08 -1.02591740e-07 6.45861296e-08] [ 4.27472507e-08 1.02591740e-07 -6.45861296e-08] [ 6.74734274e-08 -8.83160749e-08 -6.45861296e-08] [-1.10220678e-07 -1.42756648e-08 -6.45861296e-08] [ 6.74734274e-08 8.83160749e-08 6.45861296e-08] [-1.10220678e-07 1.42756648e-08 6.45861296e-08] [ 4.27472507e-08 -1.02591740e-07 6.45861296e-08] [ 4.27472507e-08 1.02591740e-07 -6.45861296e-08] [ 6.74734274e-08 -8.83160749e-08 -6.45861296e-08] [-1.10220678e-07 -1.42756648e-08 -6.45861296e-08] [ 6.74734274e-08 8.83160749e-08 6.45861296e-08] [-1.10220678e-07 1.42756648e-08 6.45861296e-08] [ 4.27472507e-08 -1.02591740e-07 6.45861296e-08] [ 4.27472507e-08 1.02591740e-07 -6.45861296e-08] [ 6.74734274e-08 -8.83160749e-08 -6.45861296e-08] [-1.10220678e-07 -1.42756648e-08 -6.45861296e-08] [ 1.19040068e-07 -6.53477512e-08 -9.81492735e-08] [-2.92722126e-09 1.35765598e-07 -9.81492735e-08] [-1.16112846e-07 -7.04178471e-08 -9.81492735e-08] [-1.16112846e-07 7.04178471e-08 9.81492735e-08] [ 1.19040068e-07 6.53477512e-08 9.81492735e-08] [-2.92722126e-09 -1.35765598e-07 9.81492735e-08] [ 1.19040068e-07 -6.53477512e-08 -9.81492735e-08] [-2.92722126e-09 1.35765598e-07 -9.81492735e-08] [-1.16112846e-07 -7.04178471e-08 -9.81492735e-08] [-1.16112846e-07 7.04178471e-08 9.81492735e-08] [ 1.19040068e-07 6.53477512e-08 9.81492735e-08] [-2.92722126e-09 -1.35765598e-07 9.81492735e-08] [ 1.19040068e-07 -6.53477512e-08 -9.81492735e-08] [-2.92722126e-09 1.35765598e-07 -9.81492735e-08] [-1.16112846e-07 -7.04178471e-08 -9.81492735e-08] [-1.16112846e-07 7.04178471e-08 9.81492735e-08] [ 1.19040068e-07 6.53477512e-08 9.81492735e-08] [-2.92722126e-09 -1.35765598e-07 9.81492735e-08] [-1.19040068e-07 6.53477512e-08 9.81492735e-08] [ 2.92722126e-09 -1.35765598e-07 9.81492735e-08] [ 1.16112846e-07 7.04178471e-08 9.81492735e-08] [ 1.16112846e-07 -7.04178471e-08 -9.81492735e-08] [-1.19040068e-07 -6.53477512e-08 -9.81492735e-08] [ 2.92722126e-09 1.35765598e-07 -9.81492735e-08] [-1.19040068e-07 6.53477512e-08 9.81492735e-08] [ 2.92722126e-09 -1.35765598e-07 9.81492735e-08] [ 1.16112846e-07 7.04178471e-08 9.81492735e-08] [ 1.16112846e-07 -7.04178471e-08 -9.81492735e-08] [-1.19040068e-07 -6.53477512e-08 -9.81492735e-08] [ 2.92722126e-09 1.35765598e-07 -9.81492735e-08] [-1.19040068e-07 6.53477512e-08 9.81492735e-08] [ 2.92722126e-09 -1.35765598e-07 9.81492735e-08] [ 1.16112846e-07 7.04178471e-08 9.81492735e-08] [ 1.16112846e-07 -7.04178471e-08 -9.81492735e-08] [-1.19040068e-07 -6.53477512e-08 -9.81492735e-08] [ 2.92722126e-09 1.35765598e-07 -9.81492735e-08]] stress = [ 3.18057034e-10 3.18057034e-10 -7.96990106e-10 -6.86637965e-27 5.96102717e-27 -4.83213477e-25] energy per atom = -19.001981078703356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0