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 10:53:50 -60.793158 4.5793 BFGS: 1 10:53:50 -61.487788 4.5744 BFGS: 2 10:53:50 -62.169455 4.5625 BFGS: 3 10:53:50 -62.838330 4.5419 BFGS: 4 10:53:50 -63.494329 4.5159 BFGS: 5 10:53:50 -64.136953 4.4814 BFGS: 6 10:53:50 -64.765910 4.4422 BFGS: 7 10:53:50 -65.380579 4.3932 BFGS: 8 10:53:50 -65.980722 4.3376 BFGS: 9 10:53:50 -66.566069 4.2741 BFGS: 10 10:53:50 -67.136431 4.2035 BFGS: 11 10:53:50 -67.691977 4.1266 BFGS: 12 10:53:50 -68.232296 4.0410 BFGS: 13 10:53:50 -68.756218 3.9475 BFGS: 14 10:53:50 -69.262247 3.8580 BFGS: 15 10:53:50 -69.749388 3.7664 BFGS: 16 10:53:50 -70.217251 3.6669 BFGS: 17 10:53:50 -70.665287 3.5618 BFGS: 18 10:53:50 -71.093171 3.4497 BFGS: 19 10:53:50 -71.500631 3.3315 BFGS: 20 10:53:50 -71.887576 3.2073 BFGS: 21 10:53:50 -72.254131 3.0768 BFGS: 22 10:53:50 -72.600537 2.9430 BFGS: 23 10:53:50 -72.927285 2.8048 BFGS: 24 10:53:50 -73.234933 2.6615 BFGS: 25 10:53:50 -73.524722 2.5158 BFGS: 26 10:53:50 -73.798073 2.3675 BFGS: 27 10:53:50 -74.056563 2.2181 BFGS: 28 10:53:50 -74.302292 2.0694 BFGS: 29 10:53:51 -74.537521 1.9236 BFGS: 30 10:53:51 -74.764634 1.7792 BFGS: 31 10:53:51 -74.985893 1.6375 BFGS: 32 10:53:51 -75.203715 1.4992 BFGS: 33 10:53:51 -75.420364 1.5670 BFGS: 34 10:53:51 -75.637820 1.7945 BFGS: 35 10:53:51 -75.857526 2.0195 BFGS: 36 10:53:51 -76.080646 2.2406 BFGS: 37 10:53:51 -76.307988 2.4598 BFGS: 38 10:53:51 -76.539565 2.6767 BFGS: 39 10:53:51 -76.774460 2.8913 BFGS: 40 10:53:51 -77.011825 3.1065 BFGS: 41 10:53:51 -77.250266 3.3218 BFGS: 42 10:53:51 -77.489637 3.5379 BFGS: 43 10:53:51 -77.728643 3.7543 BFGS: 44 10:53:52 -77.966942 3.9717 BFGS: 45 10:53:52 -78.203850 4.1915 BFGS: 46 10:53:52 -78.438578 4.4131 BFGS: 47 10:53:52 -78.670657 4.6385 BFGS: 48 10:53:52 -78.899370 4.8680 BFGS: 49 10:53:52 -79.124104 5.1000 BFGS: 50 10:53:52 -79.344421 5.3354 BFGS: 51 10:53:52 -79.560262 5.5768 BFGS: 52 10:53:52 -79.771207 5.8216 BFGS: 53 10:53:52 -79.977108 6.0720 BFGS: 54 10:53:52 -80.177964 6.3268 BFGS: 55 10:53:52 -80.373928 6.5854 BFGS: 56 10:53:52 -80.565551 6.8491 BFGS: 57 10:53:52 -80.753414 7.1149 BFGS: 58 10:53:52 -80.938198 7.3879 BFGS: 59 10:53:52 -81.120728 7.6631 BFGS: 60 10:53:52 -81.301959 7.9407 BFGS: 61 10:53:53 -81.482976 8.2201 BFGS: 62 10:53:53 -81.664610 8.5011 BFGS: 63 10:53:53 -81.847867 8.7802 BFGS: 64 10:53:53 -82.033378 9.0597 BFGS: 65 10:53:53 -82.221419 9.3360 BFGS: 66 10:53:53 -82.412223 9.6095 BFGS: 67 10:53:53 -82.605841 9.8767 BFGS: 68 10:53:53 -82.801999 10.1396 BFGS: 69 10:53:53 -83.000554 10.3947 BFGS: 70 10:53:53 -83.201221 10.6416 BFGS: 71 10:53:53 -83.403272 10.8769 BFGS: 72 10:53:53 -83.606092 11.0983 BFGS: 73 10:53:53 -83.809426 11.3028 BFGS: 74 10:53:53 -84.013423 11.4909 BFGS: 75 10:53:53 -84.218059 11.6584 BFGS: 76 10:53:53 -84.424368 11.8034 BFGS: 77 10:53:53 -84.633810 11.9237 BFGS: 78 10:53:53 -84.848141 12.0127 BFGS: 79 10:53:53 -85.069183 12.0723 BFGS: 80 10:53:53 -85.299022 12.1020 BFGS: 81 10:53:54 -85.539099 12.0972 BFGS: 82 10:53:54 -85.791152 12.2172 BFGS: 83 10:53:54 -86.055976 12.8146 BFGS: 84 10:53:54 -86.335080 13.4242 BFGS: 85 10:53:54 -86.630322 14.0383 BFGS: 86 10:53:54 -86.943580 14.6531 BFGS: 87 10:53:54 -87.276795 15.2572 BFGS: 88 10:53:54 -87.633354 15.8464 BFGS: 89 10:53:54 -88.017082 16.4050 BFGS: 90 10:53:54 -88.432843 16.9274 BFGS: 91 10:53:54 -88.885881 17.3935 BFGS: 92 10:53:54 -89.382990 17.8030 BFGS: 93 10:53:54 -89.931832 18.1287 BFGS: 94 10:53:54 -90.541060 18.3790 BFGS: 95 10:53:54 -91.221322 18.5081 BFGS: 96 10:53:54 -91.985765 18.5466 BFGS: 97 10:53:55 -92.847344 18.4132 BFGS: 98 10:53:55 -93.823286 18.1822 BFGS: 99 10:53:55 -94.927820 17.7048 BFGS: 100 10:53:55 -96.179957 17.1277 BFGS: 101 10:53:55 -97.395584 16.3367 BFGS: 102 10:53:55 -98.533116 15.5742 BFGS: 103 10:53:55 -99.587827 14.7191 BFGS: 104 10:53:55 -100.574714 13.8797 BFGS: 105 10:53:55 -101.494060 13.0231 BFGS: 106 10:53:55 -102.353024 12.1958 BFGS: 107 10:53:55 -103.155243 11.3809 BFGS: 108 10:53:55 -103.906280 10.5984 BFGS: 109 10:53:55 -104.610612 9.8520 BFGS: 110 10:53:55 -105.272608 9.1472 BFGS: 111 10:53:55 -105.896100 8.4782 BFGS: 112 10:53:55 -106.485153 7.8505 BFGS: 113 10:53:55 -107.043407 7.2601 BFGS: 114 10:53:55 -107.574360 6.7052 BFGS: 115 10:53:55 -108.081403 6.1838 BFGS: 116 10:53:55 -108.567832 5.6975 BFGS: 117 10:53:55 -109.036561 5.2408 BFGS: 118 10:53:55 -109.489985 4.8122 BFGS: 119 10:53:55 -109.930751 4.4142 BFGS: 120 10:53:55 -110.360758 4.0360 BFGS: 121 10:53:55 -110.781782 3.6815 BFGS: 122 10:53:55 -111.195330 3.6563 BFGS: 123 10:53:55 -111.602487 3.8410 BFGS: 124 10:53:55 -112.004080 4.0141 BFGS: 125 10:53:55 -112.400561 4.1749 BFGS: 126 10:53:56 -112.792121 4.3234 BFGS: 127 10:53:56 -113.178616 4.4583 BFGS: 128 10:53:56 -113.559699 4.5800 BFGS: 129 10:53:56 -113.934717 4.6856 BFGS: 130 10:53:56 -114.302606 4.7739 BFGS: 131 10:53:56 -114.662367 4.8463 BFGS: 132 10:53:56 -115.012630 4.9019 BFGS: 133 10:53:56 -115.352102 4.9362 BFGS: 134 10:53:56 -115.679345 4.9511 BFGS: 135 10:53:56 -115.993120 4.9450 BFGS: 136 10:53:56 -116.292427 4.9177 BFGS: 137 10:53:57 -116.576642 4.8686 BFGS: 138 10:53:57 -116.845699 4.7988 BFGS: 139 10:53:57 -117.100087 4.7097 BFGS: 140 10:53:57 -117.340507 4.5988 BFGS: 141 10:53:57 -117.568451 4.4708 BFGS: 142 10:53:57 -117.785538 4.3281 BFGS: 143 10:53:57 -117.993614 4.1711 BFGS: 144 10:53:57 -118.194938 4.0011 BFGS: 145 10:53:57 -118.391668 3.8229 BFGS: 146 10:53:57 -118.585758 3.6394 BFGS: 147 10:53:58 -118.779212 3.4538 BFGS: 148 10:53:58 -118.973439 3.2642 BFGS: 149 10:53:58 -119.169755 3.2497 BFGS: 150 10:53:58 -119.369158 3.2338 BFGS: 151 10:53:58 -119.572192 3.2082 BFGS: 152 10:53:58 -119.779464 3.1738 BFGS: 153 10:53:58 -119.991375 3.1339 BFGS: 154 10:53:58 -120.207811 3.0823 BFGS: 155 10:53:58 -120.428993 3.0155 BFGS: 156 10:53:58 -120.654381 2.9344 BFGS: 157 10:53:58 -120.884410 2.8951 BFGS: 158 10:53:58 -121.118629 2.8768 BFGS: 159 10:53:59 -121.340458 2.7866 BFGS: 160 10:53:59 -121.552308 2.7266 BFGS: 161 10:53:59 -121.757651 2.7487 BFGS: 162 10:53:59 -121.961521 2.7426 BFGS: 163 10:53:59 -122.170915 2.6908 BFGS: 164 10:53:59 -122.394954 2.5650 BFGS: 165 10:53:59 -122.614741 2.3623 BFGS: 166 10:53:59 -122.804193 2.1156 BFGS: 167 10:53:59 -122.958254 1.8747 BFGS: 168 10:53:59 -123.089731 1.7210 BFGS: 169 10:54:00 -123.205886 1.8255 BFGS: 170 10:54:00 -123.312978 1.8794 BFGS: 171 10:54:00 -123.416237 1.8986 BFGS: 172 10:54:00 -123.519935 1.8951 BFGS: 173 10:54:00 -123.626561 1.8783 BFGS: 174 10:54:00 -123.736423 1.8525 BFGS: 175 10:54:00 -123.844962 1.9301 BFGS: 176 10:54:00 -123.952984 1.9964 BFGS: 177 10:54:00 -124.060819 2.0516 BFGS: 178 10:54:00 -124.169102 2.0979 BFGS: 179 10:54:01 -124.278656 2.1349 BFGS: 180 10:54:01 -124.391420 2.1647 BFGS: 181 10:54:01 -124.508745 2.1853 BFGS: 182 10:54:01 -124.633857 2.1988 BFGS: 183 10:54:01 -124.769825 2.2028 BFGS: 184 10:54:01 -124.920770 2.1964 BFGS: 185 10:54:01 -125.094148 2.1750 BFGS: 186 10:54:01 -125.299684 2.1263 BFGS: 187 10:54:01 -125.520366 2.0397 BFGS: 188 10:54:01 -125.762270 1.9459 BFGS: 189 10:54:02 -125.981365 1.8396 BFGS: 190 10:54:02 -126.179894 1.6894 BFGS: 191 10:54:02 -126.366158 1.5192 BFGS: 192 10:54:02 -126.541379 1.3306 BFGS: 193 10:54:02 -126.705510 1.1883 BFGS: 194 10:54:02 -126.853534 1.1906 BFGS: 195 10:54:02 -126.976566 1.3194 BFGS: 196 10:54:02 -127.083608 1.3828 BFGS: 197 10:54:03 -127.181396 1.3801 BFGS: 198 10:54:03 -127.271908 1.3148 BFGS: 199 10:54:03 -127.356930 1.3406 BFGS: 200 10:54:03 -127.435435 1.3642 BFGS: 201 10:54:03 -127.508480 1.3342 BFGS: 202 10:54:03 -127.574257 1.2556 BFGS: 203 10:54:03 -127.634904 1.1231 BFGS: 204 10:54:03 -127.688025 0.9458 BFGS: 205 10:54:03 -127.737713 0.7130 BFGS: 206 10:54:04 -127.779409 0.7367 BFGS: 207 10:54:04 -127.820895 0.6761 BFGS: 208 10:54:04 -127.847029 0.6532 BFGS: 209 10:54:04 -127.877967 0.6501 BFGS: 210 10:54:04 -127.904544 0.6632 BFGS: 211 10:54:04 -127.923472 0.6673 BFGS: 212 10:54:04 -127.950972 0.6441 BFGS: 213 10:54:04 -127.977547 0.6710 BFGS: 214 10:54:05 -128.004572 0.7096 BFGS: 215 10:54:05 -128.032425 0.6194 BFGS: 216 10:54:05 -128.060362 0.5625 BFGS: 217 10:54:05 -128.091007 0.7557 BFGS: 218 10:54:05 -128.124665 0.9423 BFGS: 219 10:54:05 -128.159256 0.9076 BFGS: 220 10:54:05 -128.187314 0.6975 BFGS: 221 10:54:06 -128.213639 0.7114 BFGS: 222 10:54:06 -128.235123 0.8201 BFGS: 223 10:54:06 -128.262618 0.7318 BFGS: 224 10:54:06 -128.281016 0.5957 BFGS: 225 10:54:06 -128.292164 0.5173 BFGS: 226 10:54:06 -128.298277 0.5160 BFGS: 227 10:54:06 -128.304768 0.5612 BFGS: 228 10:54:06 -128.307726 0.6122 BFGS: 229 10:54:07 -128.309735 0.6281 BFGS: 230 10:54:07 -128.311705 0.6199 BFGS: 231 10:54:07 -128.313145 0.5960 BFGS: 232 10:54:07 -128.314317 0.5708 BFGS: 233 10:54:07 -128.315339 0.5530 BFGS: 234 10:54:07 -128.316405 0.5448 BFGS: 235 10:54:07 -128.317522 0.5429 BFGS: 236 10:54:07 -128.318587 0.5451 BFGS: 237 10:54:08 -128.319480 0.5444 BFGS: 238 10:54:08 -128.320224 0.5393 BFGS: 239 10:54:08 -128.321014 0.5293 BFGS: 240 10:54:08 -128.322000 0.5166 BFGS: 241 10:54:08 -128.323294 0.5036 BFGS: 242 10:54:08 -128.325014 0.4928 BFGS: 243 10:54:08 -128.327505 0.4832 BFGS: 244 10:54:08 -128.331391 0.4713 BFGS: 245 10:54:08 -128.337367 0.4511 BFGS: 246 10:54:08 -128.345786 0.4177 BFGS: 247 10:54:09 -128.356676 0.4326 BFGS: 248 10:54:09 -128.370052 0.4306 BFGS: 249 10:54:09 -128.386003 0.4415 BFGS: 250 10:54:09 -128.401089 0.3754 BFGS: 251 10:54:09 -128.412113 0.3605 BFGS: 252 10:54:09 -128.418352 0.3469 BFGS: 253 10:54:09 -128.422452 0.3059 BFGS: 254 10:54:09 -128.426046 0.2545 BFGS: 255 10:54:09 -128.429749 0.2467 BFGS: 256 10:54:09 -128.432945 0.2254 BFGS: 257 10:54:09 -128.435502 0.2374 BFGS: 258 10:54:09 -128.437627 0.2150 BFGS: 259 10:54:10 -128.439569 0.1641 BFGS: 260 10:54:10 -128.441059 0.1123 BFGS: 261 10:54:10 -128.442187 0.0997 BFGS: 262 10:54:10 -128.443013 0.0811 BFGS: 263 10:54:10 -128.443643 0.0647 BFGS: 264 10:54:10 -128.444098 0.0540 BFGS: 265 10:54:10 -128.444353 0.0519 BFGS: 266 10:54:10 -128.444536 0.0453 BFGS: 267 10:54:10 -128.444696 0.0458 BFGS: 268 10:54:10 -128.444892 0.0413 BFGS: 269 10:54:10 -128.445102 0.0479 BFGS: 270 10:54:10 -128.445301 0.0388 BFGS: 271 10:54:10 -128.445411 0.0257 BFGS: 272 10:54:10 -128.445460 0.0132 BFGS: 273 10:54:10 -128.445473 0.0112 BFGS: 274 10:54:10 -128.445480 0.0068 BFGS: 275 10:54:10 -128.445484 0.0065 BFGS: 276 10:54:11 -128.445487 0.0065 BFGS: 277 10:54:11 -128.445488 0.0042 BFGS: 278 10:54:11 -128.445490 0.0024 BFGS: 279 10:54:11 -128.445490 0.0020 BFGS: 280 10:54:11 -128.445490 0.0017 BFGS: 281 10:54:11 -128.445491 0.0013 BFGS: 282 10:54:11 -128.445491 0.0008 BFGS: 283 10:54:11 -128.445491 0.0004 BFGS: 284 10:54:11 -128.445491 0.0003 BFGS: 285 10:54:11 -128.445491 0.0002 BFGS: 286 10:54:11 -128.445491 0.0001 BFGS: 287 10:54:11 -128.445491 0.0000 BFGS: 288 10:54:11 -128.445491 0.0000 BFGS: 289 10:54:11 -128.445491 0.0000 BFGS: 290 10:54:11 -128.445491 0.0000 BFGS: 291 10:54:11 -128.445491 0.0000 BFGS: 292 10:54:12 -128.445491 0.0000 BFGS: 293 10:54:12 -128.445491 0.0000 BFGS: 294 10:54:12 -128.445491 0.0000 BFGS: 295 10:54:12 -128.445491 0.0000 BFGS: 296 10:54:12 -128.445491 0.0000 Minimization converged after 296 steps. Maximum force component: 9.963445943988751e-09 eV/Angstrom Maximum stress component: 1.0731107564016005e-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 7.26114841e-34 2.39489044e-01] [1.99925347e-01 0.00000000e+00 7.42817876e-01] [8.19431506e-01 4.35668905e-33 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 0.00000000e+00 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([[10.485284216190083, 3.289320676228641e-17, 0.9510681699194214], [-4.17581444677962e-18, 4.2438024071418825, -2.1524029561995075e-17], [-0.4249036594181512, -3.795612661410468e-17, 7.342822832279938]]) forces = [[ 1.41031888e-11 -1.07854839e-26 2.18400004e-09] [ 3.22992163e-09 1.07545718e-26 1.67598721e-10] [ 1.64532868e-09 1.27096458e-26 -1.37207521e-09] [-5.11223241e-10 -1.00648920e-26 1.65896441e-09] [-2.47743098e-09 -3.61376033e-26 5.49236290e-09] [ 4.41566376e-10 1.75212306e-26 -3.21214274e-09] [-2.76254028e-09 -1.45522683e-26 9.35731160e-10] [ 1.48627426e-09 -1.56467419e-27 1.38990667e-09] [ 7.57723345e-10 5.21524022e-26 -9.96344594e-09] [-6.87417928e-09 -7.40845172e-26 9.96176052e-09] [ 2.18826105e-09 2.44669175e-26 -3.34921198e-09] [-9.43681492e-10 -6.61819882e-27 6.51627654e-10] [-2.23814930e-09 1.35142429e-27 -1.89051777e-09] [ 1.67202285e-09 5.72706618e-27 5.45562551e-11] [-1.31793925e-09 -5.34885514e-27 1.25211411e-10] [ 5.68993580e-09 3.44731991e-26 -2.83432376e-09]] stress = [ 1.07311076e-10 -5.55884631e-11 3.05375987e-11 -1.35703917e-30 -3.97598728e-12 1.14222295e-28] energy per atom = -8.027843184909939 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0