element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: AB4C3_mP16_6_2a_3a5b_3a3b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6266', '0.40269726', '0.97698381', '85.7685', '0.15420419', '0.8612407', '0.29734063', '0.39655951', '0.73830956', '0.68577666', '0.56378476', '0.076389865', '0.90417105', '0.30159894', '0.76568066', '0.92770966', '0.94169271', '0.54292658', '0.66348352', '0.29594702', '0.073573581', '0.57967534', '0.89068505', '0.9683335', '0.40764154', '0.77740131', '0.22416968', '0.139087', '0.5705092', '0.40465643', '0.61322876', '0.64468233', '0.44644779', '0.01211848', '0.98331731', '0.18595668'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] representative atom coordinates = [[0.1387593 0. 0.15420419] [0.60344049 0. 0.29734063] [0.31422334 0. 0.73830956] [0.92361013 0. 0.56378476] [0.69840106 0. 0.90417105] [0.42032466 0.5 0.07357358] [0.0316665 0.5 0.89068505] [0.22259869 0.5 0.40764154] [0.860913 0.5 0.22416968] [0.59534357 0.5 0.5705092 ] [0.07229034 0. 0.76568066] [0.45707342 0. 0.94169271] [0.70405298 0. 0.66348352] [0.35531767 0.5 0.61322876] [0.98788152 0.5 0.44644779] [0.81404332 0.5 0.98331731]] spacegroup = 6 cell = [[11.359, 0, 0], [0, 4.682, 0], [-0.85788598490092, 0, 11.594906605786]] ========================================= Step Time Energy fmax BFGS: 0 15:56:37 -60.793158 4.579323 BFGS: 1 15:56:38 -61.487788 4.574439 BFGS: 2 15:56:38 -62.169455 4.562478 BFGS: 3 15:56:38 -62.838330 4.541913 BFGS: 4 15:56:38 -63.494329 4.515902 BFGS: 5 15:56:38 -64.136953 4.481419 BFGS: 6 15:56:38 -64.765910 4.442152 BFGS: 7 15:56:38 -65.380579 4.393178 BFGS: 8 15:56:38 -65.980722 4.337573 BFGS: 9 15:56:38 -66.566069 4.274150 BFGS: 10 15:56:38 -67.136431 4.203454 BFGS: 11 15:56:38 -67.691977 4.126585 BFGS: 12 15:56:38 -68.232296 4.041029 BFGS: 13 15:56:38 -68.756218 3.947505 BFGS: 14 15:56:38 -69.262247 3.858026 BFGS: 15 15:56:38 -69.749388 3.766359 BFGS: 16 15:56:38 -70.217251 3.666878 BFGS: 17 15:56:38 -70.665287 3.561835 BFGS: 18 15:56:38 -71.093171 3.449743 BFGS: 19 15:56:38 -71.500631 3.331491 BFGS: 20 15:56:38 -71.887576 3.207312 BFGS: 21 15:56:38 -72.254131 3.076766 BFGS: 22 15:56:38 -72.600537 2.943008 BFGS: 23 15:56:38 -72.927285 2.804751 BFGS: 24 15:56:38 -73.234933 2.661492 BFGS: 25 15:56:38 -73.524722 2.515795 BFGS: 26 15:56:38 -73.798073 2.367488 BFGS: 27 15:56:38 -74.056563 2.218135 BFGS: 28 15:56:38 -74.302292 2.069436 BFGS: 29 15:56:38 -74.537521 1.923570 BFGS: 30 15:56:38 -74.764634 1.779189 BFGS: 31 15:56:38 -74.985893 1.637544 BFGS: 32 15:56:38 -75.203715 1.499207 BFGS: 33 15:56:38 -75.420364 1.567014 BFGS: 34 15:56:38 -75.637820 1.794524 BFGS: 35 15:56:38 -75.857526 2.019526 BFGS: 36 15:56:38 -76.080646 2.240608 BFGS: 37 15:56:38 -76.307988 2.459848 BFGS: 38 15:56:38 -76.539565 2.676699 BFGS: 39 15:56:38 -76.774460 2.891332 BFGS: 40 15:56:38 -77.011825 3.106510 BFGS: 41 15:56:38 -77.250266 3.321826 BFGS: 42 15:56:38 -77.489637 3.537853 BFGS: 43 15:56:38 -77.728643 3.754290 BFGS: 44 15:56:38 -77.966942 3.971723 BFGS: 45 15:56:38 -78.203850 4.191537 BFGS: 46 15:56:38 -78.438578 4.413094 BFGS: 47 15:56:38 -78.670657 4.638548 BFGS: 48 15:56:38 -78.899370 4.868043 BFGS: 49 15:56:38 -79.124104 5.099982 BFGS: 50 15:56:38 -79.344421 5.335380 BFGS: 51 15:56:38 -79.560262 5.576808 BFGS: 52 15:56:38 -79.771207 5.821641 BFGS: 53 15:56:38 -79.977108 6.071986 BFGS: 54 15:56:38 -80.177964 6.326778 BFGS: 55 15:56:38 -80.373928 6.585414 BFGS: 56 15:56:38 -80.565551 6.849088 BFGS: 57 15:56:38 -80.753414 7.114889 BFGS: 58 15:56:38 -80.938198 7.387891 BFGS: 59 15:56:38 -81.120728 7.663070 BFGS: 60 15:56:38 -81.301959 7.940720 BFGS: 61 15:56:38 -81.482976 8.220079 BFGS: 62 15:56:38 -81.664610 8.501088 BFGS: 63 15:56:38 -81.847867 8.780212 BFGS: 64 15:56:38 -82.033378 9.059695 BFGS: 65 15:56:38 -82.221419 9.335974 BFGS: 66 15:56:38 -82.412223 9.609533 BFGS: 67 15:56:38 -82.605841 9.876683 BFGS: 68 15:56:38 -82.801999 10.139590 BFGS: 69 15:56:38 -83.000554 10.394714 BFGS: 70 15:56:38 -83.201221 10.641563 BFGS: 71 15:56:38 -83.403272 10.876863 BFGS: 72 15:56:38 -83.606092 11.098344 BFGS: 73 15:56:39 -83.809426 11.302781 BFGS: 74 15:56:39 -84.013423 11.490924 BFGS: 75 15:56:39 -84.218059 11.658405 BFGS: 76 15:56:39 -84.424368 11.803366 BFGS: 77 15:56:39 -84.633810 11.923725 BFGS: 78 15:56:39 -84.848141 12.012747 BFGS: 79 15:56:39 -85.069183 12.072279 BFGS: 80 15:56:39 -85.299022 12.102006 BFGS: 81 15:56:39 -85.539099 12.097161 BFGS: 82 15:56:39 -85.791152 12.217231 BFGS: 83 15:56:39 -86.055976 12.814628 BFGS: 84 15:56:39 -86.335080 13.424184 BFGS: 85 15:56:39 -86.630322 14.038294 BFGS: 86 15:56:39 -86.943580 14.653132 BFGS: 87 15:56:39 -87.276795 15.257201 BFGS: 88 15:56:39 -87.633354 15.846429 BFGS: 89 15:56:39 -88.017082 16.404968 BFGS: 90 15:56:39 -88.432843 16.927417 BFGS: 91 15:56:39 -88.885881 17.393488 BFGS: 92 15:56:39 -89.382990 17.802981 BFGS: 93 15:56:39 -89.931832 18.128700 BFGS: 94 15:56:39 -90.541060 18.378991 BFGS: 95 15:56:39 -91.221322 18.508054 BFGS: 96 15:56:39 -91.985765 18.546648 BFGS: 97 15:56:39 -92.847344 18.413182 BFGS: 98 15:56:39 -93.823286 18.182208 BFGS: 99 15:56:39 -94.927820 17.704823 BFGS: 100 15:56:39 -96.179957 17.127712 BFGS: 101 15:56:39 -97.395584 16.336739 BFGS: 102 15:56:39 -98.533116 15.574182 BFGS: 103 15:56:39 -99.587827 14.719060 BFGS: 104 15:56:39 -100.574714 13.879741 BFGS: 105 15:56:39 -101.494060 13.023114 BFGS: 106 15:56:39 -102.353024 12.195849 BFGS: 107 15:56:39 -103.155243 11.380859 BFGS: 108 15:56:39 -103.906280 10.598413 BFGS: 109 15:56:39 -104.610612 9.851959 BFGS: 110 15:56:39 -105.272608 9.147150 BFGS: 111 15:56:39 -105.896100 8.478173 BFGS: 112 15:56:39 -106.485153 7.850475 BFGS: 113 15:56:39 -107.043407 7.260082 BFGS: 114 15:56:39 -107.574360 6.705211 BFGS: 115 15:56:39 -108.081403 6.183786 BFGS: 116 15:56:39 -108.567832 5.697521 BFGS: 117 15:56:39 -109.036561 5.240811 BFGS: 118 15:56:39 -109.489985 4.812157 BFGS: 119 15:56:39 -109.930751 4.414222 BFGS: 120 15:56:39 -110.360758 4.036029 BFGS: 121 15:56:39 -110.781782 3.681462 BFGS: 122 15:56:39 -111.195330 3.656286 BFGS: 123 15:56:39 -111.602487 3.840971 BFGS: 124 15:56:39 -112.004080 4.014086 BFGS: 125 15:56:39 -112.400561 4.174949 BFGS: 126 15:56:39 -112.792121 4.323373 BFGS: 127 15:56:39 -113.178616 4.458290 BFGS: 128 15:56:39 -113.559699 4.580028 BFGS: 129 15:56:39 -113.934717 4.685564 BFGS: 130 15:56:39 -114.302606 4.773926 BFGS: 131 15:56:39 -114.662367 4.846294 BFGS: 132 15:56:39 -115.012630 4.901880 BFGS: 133 15:56:39 -115.352102 4.936176 BFGS: 134 15:56:39 -115.679345 4.951108 BFGS: 135 15:56:39 -115.993120 4.944987 BFGS: 136 15:56:39 -116.292427 4.917679 BFGS: 137 15:56:39 -116.576642 4.868603 BFGS: 138 15:56:39 -116.845699 4.798769 BFGS: 139 15:56:39 -117.100087 4.709707 BFGS: 140 15:56:39 -117.340507 4.598765 BFGS: 141 15:56:39 -117.568451 4.470839 BFGS: 142 15:56:39 -117.785538 4.328097 BFGS: 143 15:56:39 -117.993614 4.171068 BFGS: 144 15:56:39 -118.194938 4.001127 BFGS: 145 15:56:40 -118.391668 3.822852 BFGS: 146 15:56:40 -118.585758 3.639438 BFGS: 147 15:56:40 -118.779212 3.453818 BFGS: 148 15:56:40 -118.973439 3.264217 BFGS: 149 15:56:40 -119.169755 3.249715 BFGS: 150 15:56:40 -119.369158 3.233815 BFGS: 151 15:56:40 -119.572192 3.208184 BFGS: 152 15:56:40 -119.779464 3.173847 BFGS: 153 15:56:40 -119.991375 3.133939 BFGS: 154 15:56:40 -120.207811 3.082275 BFGS: 155 15:56:40 -120.428993 3.015455 BFGS: 156 15:56:40 -120.654381 2.934417 BFGS: 157 15:56:40 -120.884410 2.895138 BFGS: 158 15:56:40 -121.118629 2.876775 BFGS: 159 15:56:40 -121.340458 2.786552 BFGS: 160 15:56:40 -121.552308 2.726642 BFGS: 161 15:56:40 -121.757651 2.748696 BFGS: 162 15:56:40 -121.961521 2.742600 BFGS: 163 15:56:40 -122.170915 2.690807 BFGS: 164 15:56:40 -122.394954 2.565031 BFGS: 165 15:56:40 -122.614741 2.362336 BFGS: 166 15:56:40 -122.804193 2.115642 BFGS: 167 15:56:40 -122.958254 1.874676 BFGS: 168 15:56:40 -123.089731 1.721017 BFGS: 169 15:56:40 -123.205886 1.825501 BFGS: 170 15:56:40 -123.312978 1.879352 BFGS: 171 15:56:40 -123.416237 1.898648 BFGS: 172 15:56:40 -123.519935 1.895102 BFGS: 173 15:56:40 -123.626561 1.878348 BFGS: 174 15:56:40 -123.736423 1.852488 BFGS: 175 15:56:40 -123.844962 1.930075 BFGS: 176 15:56:40 -123.952984 1.996368 BFGS: 177 15:56:40 -124.060819 2.051596 BFGS: 178 15:56:40 -124.169102 2.097911 BFGS: 179 15:56:40 -124.278656 2.134948 BFGS: 180 15:56:41 -124.391420 2.164745 BFGS: 181 15:56:41 -124.508745 2.185350 BFGS: 182 15:56:41 -124.633857 2.198752 BFGS: 183 15:56:41 -124.769825 2.202786 BFGS: 184 15:56:41 -124.920770 2.196439 BFGS: 185 15:56:41 -125.094148 2.174987 BFGS: 186 15:56:41 -125.299684 2.126346 BFGS: 187 15:56:41 -125.520366 2.039658 BFGS: 188 15:56:41 -125.762270 1.945858 BFGS: 189 15:56:41 -125.981365 1.839621 BFGS: 190 15:56:41 -126.179894 1.689398 BFGS: 191 15:56:41 -126.366158 1.519155 BFGS: 192 15:56:41 -126.541379 1.330624 BFGS: 193 15:56:41 -126.705510 1.188251 BFGS: 194 15:56:41 -126.853534 1.190629 BFGS: 195 15:56:41 -126.976566 1.319408 BFGS: 196 15:56:41 -127.083608 1.382784 BFGS: 197 15:56:41 -127.181396 1.380070 BFGS: 198 15:56:41 -127.271908 1.314839 BFGS: 199 15:56:41 -127.356930 1.340622 BFGS: 200 15:56:41 -127.435435 1.364219 BFGS: 201 15:56:41 -127.508480 1.334222 BFGS: 202 15:56:41 -127.574257 1.255581 BFGS: 203 15:56:41 -127.634904 1.123111 BFGS: 204 15:56:41 -127.688025 0.945797 BFGS: 205 15:56:41 -127.737713 0.712981 BFGS: 206 15:56:41 -127.779409 0.736737 BFGS: 207 15:56:41 -127.820895 0.676114 BFGS: 208 15:56:41 -127.847029 0.653188 BFGS: 209 15:56:41 -127.877967 0.650140 BFGS: 210 15:56:41 -127.904544 0.663194 BFGS: 211 15:56:41 -127.923472 0.667271 BFGS: 212 15:56:41 -127.950972 0.644053 BFGS: 213 15:56:41 -127.977547 0.670972 BFGS: 214 15:56:41 -128.004572 0.709614 BFGS: 215 15:56:41 -128.032425 0.619392 BFGS: 216 15:56:41 -128.060362 0.562461 BFGS: 217 15:56:41 -128.091007 0.755726 BFGS: 218 15:56:41 -128.124665 0.942343 BFGS: 219 15:56:41 -128.159256 0.907593 BFGS: 220 15:56:41 -128.187314 0.697464 BFGS: 221 15:56:41 -128.213639 0.711380 BFGS: 222 15:56:41 -128.235123 0.820119 BFGS: 223 15:56:41 -128.262618 0.731762 BFGS: 224 15:56:41 -128.281016 0.595665 BFGS: 225 15:56:41 -128.292164 0.517272 BFGS: 226 15:56:41 -128.298277 0.515990 BFGS: 227 15:56:42 -128.304768 0.561244 BFGS: 228 15:56:42 -128.307726 0.612224 BFGS: 229 15:56:42 -128.309735 0.628054 BFGS: 230 15:56:42 -128.311705 0.619933 BFGS: 231 15:56:42 -128.313145 0.596010 BFGS: 232 15:56:42 -128.314317 0.570830 BFGS: 233 15:56:42 -128.315339 0.552998 BFGS: 234 15:56:42 -128.316405 0.544835 BFGS: 235 15:56:42 -128.317522 0.542868 BFGS: 236 15:56:42 -128.318587 0.545063 BFGS: 237 15:56:42 -128.319480 0.544366 BFGS: 238 15:56:42 -128.320224 0.539252 BFGS: 239 15:56:42 -128.321014 0.529341 BFGS: 240 15:56:42 -128.322000 0.516645 BFGS: 241 15:56:42 -128.323294 0.503617 BFGS: 242 15:56:42 -128.325014 0.492750 BFGS: 243 15:56:42 -128.327505 0.483224 BFGS: 244 15:56:42 -128.331391 0.471304 BFGS: 245 15:56:42 -128.337367 0.451094 BFGS: 246 15:56:42 -128.345786 0.417697 BFGS: 247 15:56:42 -128.356676 0.432623 BFGS: 248 15:56:42 -128.370052 0.430612 BFGS: 249 15:56:42 -128.386003 0.441481 BFGS: 250 15:56:42 -128.401089 0.375361 BFGS: 251 15:56:42 -128.412113 0.360496 BFGS: 252 15:56:42 -128.418352 0.346869 BFGS: 253 15:56:42 -128.422452 0.305866 BFGS: 254 15:56:42 -128.426046 0.254459 BFGS: 255 15:56:42 -128.429749 0.246689 BFGS: 256 15:56:42 -128.432945 0.225400 BFGS: 257 15:56:42 -128.435502 0.237438 BFGS: 258 15:56:43 -128.437627 0.214973 BFGS: 259 15:56:43 -128.439569 0.164054 BFGS: 260 15:56:43 -128.441059 0.112272 BFGS: 261 15:56:43 -128.442187 0.099669 BFGS: 262 15:56:43 -128.443013 0.081103 BFGS: 263 15:56:43 -128.443643 0.064735 BFGS: 264 15:56:43 -128.444098 0.054008 BFGS: 265 15:56:43 -128.444353 0.051907 BFGS: 266 15:56:43 -128.444536 0.045289 BFGS: 267 15:56:43 -128.444696 0.045767 BFGS: 268 15:56:43 -128.444892 0.041283 BFGS: 269 15:56:43 -128.445102 0.047887 BFGS: 270 15:56:43 -128.445301 0.038753 BFGS: 271 15:56:43 -128.445411 0.025655 BFGS: 272 15:56:43 -128.445460 0.013174 BFGS: 273 15:56:43 -128.445473 0.011201 BFGS: 274 15:56:43 -128.445480 0.006810 BFGS: 275 15:56:43 -128.445484 0.006547 BFGS: 276 15:56:43 -128.445487 0.006507 BFGS: 277 15:56:43 -128.445488 0.004198 BFGS: 278 15:56:43 -128.445490 0.002372 BFGS: 279 15:56:43 -128.445490 0.001993 BFGS: 280 15:56:43 -128.445490 0.001651 BFGS: 281 15:56:43 -128.445491 0.001342 BFGS: 282 15:56:43 -128.445491 0.000799 BFGS: 283 15:56:43 -128.445491 0.000401 BFGS: 284 15:56:43 -128.445491 0.000320 BFGS: 285 15:56:43 -128.445491 0.000179 BFGS: 286 15:56:43 -128.445491 0.000061 BFGS: 287 15:56:43 -128.445491 0.000030 BFGS: 288 15:56:44 -128.445491 0.000014 BFGS: 289 15:56:44 -128.445491 0.000005 BFGS: 290 15:56:44 -128.445491 0.000001 BFGS: 291 15:56:44 -128.445491 0.000000 BFGS: 292 15:56:44 -128.445491 0.000000 BFGS: 293 15:56:44 -128.445491 0.000000 BFGS: 294 15:56:44 -128.445491 0.000000 BFGS: 295 15:56:44 -128.445491 0.000000 BFGS: 296 15:56:44 -128.445491 0.000000 Minimization converged after 296 steps. Maximum force component: 9.96351116087718e-09 eV/Angstrom Maximum stress component: 1.0731205250865614e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[1.28996960e-01 0.00000000e+00 2.34900422e-01] [5.23527584e-01 0.00000000e+00 2.39489044e-01] [1.99925347e-01 0.00000000e+00 7.42817876e-01] [8.19431506e-01 0.00000000e+00 4.30600282e-01] [8.26869581e-01 0.00000000e+00 9.99037587e-01] [3.39084632e-01 5.00000000e-01 9.10850273e-01] [9.80044802e-01 5.00000000e-01 9.17294027e-01] [3.23471871e-01 5.00000000e-01 5.51498245e-01] [8.27136477e-01 5.00000000e-01 2.22915097e-01] [8.20886047e-01 5.00000000e-01 6.40968595e-01] [9.60338806e-01 4.53821776e-34 7.04130483e-01] [4.43609604e-01 0.00000000e+00 7.33510744e-01] [6.80380979e-01 0.00000000e+00 7.29042099e-01] [5.63711975e-01 5.00000000e-01 6.48091319e-01] [7.54481248e-02 5.00000000e-01 6.00439108e-01] [6.87075693e-01 5.00000000e-01 9.32654789e-01]] cellpar = Cell([[10.485284216194355, -2.2333982476610784e-17, 0.9510681698723434], [-3.890115822525997e-17, 4.243802407141882, -1.0068468790377336e-17], [-0.42490365938518365, 4.4179083430130305e-18, 7.342822832281849]]) forces = [[ 1.40870997e-11 1.00875401e-27 2.18396832e-09] [ 3.22995002e-09 -6.93956670e-27 1.67586358e-10] [ 1.64526394e-09 -4.22847622e-27 -1.37209530e-09] [-5.11259715e-10 1.90057299e-27 1.65894272e-09] [-2.47735856e-09 7.99763111e-27 5.49232026e-09] [ 4.41573278e-10 -2.48832836e-27 -3.21217944e-09] [-2.76252497e-09 6.44881958e-27 9.35694626e-10] [ 1.48626787e-09 -2.56846347e-27 1.38995669e-09] [ 7.57714457e-10 -6.38837888e-27 -9.96351116e-09] [-6.87424512e-09 1.96800188e-26 9.96184062e-09] [ 2.18832393e-09 -6.34952873e-27 -3.34910622e-09] [-9.43707238e-10 2.36097799e-27 6.51627737e-10] [-2.23809838e-09 3.96413147e-27 -1.89049228e-09] [ 1.67206274e-09 -3.60774631e-27 5.45858927e-11] [-1.31795613e-09 2.92379657e-27 1.25268647e-10] [ 5.68990979e-09 -1.37142217e-26 -2.83441018e-09]] stress = [ 1.07312053e-10 -5.55897415e-11 3.05395728e-11 -1.26451365e-29 -3.97649295e-12 1.06408547e-27] energy per atom = -8.02784318490994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0