element(s): ['S'] AFLOW prototype label: A_mP36_14_9e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.4891', '0.42782376', '0.8494697', '145.2816', '0.8089774', '0.91171228', '0.75441757', '0.21664906', '0.96562644', '0.16324183', '0.11898836', '0.75486984', '0.071456674', '0.22964718', '0.57473003', '0.22148116', '0.31683399', '0.47419635', '0.20809631', '0.4930945', '0.55128705', '0.37443346', '0.50281377', '0.74846659', '0.30755254', '0.52711393', '0.95042767', '0.40187011', '0.70553511', '0.016882356', '0.56522691'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.1910226 0.91171228 0.05455983] [0.78335094 0.96562644 0.05340723] [0.88101164 0.75486984 0.04753169] [0.77035282 0.57473003 0.00816602] [0.68316601 0.47419635 0.10873768] [0.5069055 0.55128705 0.11866104] [0.49718623 0.74846659 0.19526123] [0.47288607 0.95042767 0.12524382] [0.29446489 0.01688236 0.1403082 ]] spacegroup = 14 cell = [[11.1128, 0, 0], [0, 8.3379, 0], [0.79868400588574, 0, 16.536123276595]] ========================================= Step Time Energy fmax BFGS: 0 16:24:59 236.237398 36.7341 BFGS: 1 16:24:59 175.825281 30.9847 BFGS: 2 16:24:59 127.960746 26.3484 BFGS: 3 16:24:59 91.945604 22.5147 BFGS: 4 16:24:59 63.891606 19.4639 BFGS: 5 16:24:59 41.288933 16.9330 BFGS: 6 16:24:59 23.115487 14.9801 BFGS: 7 16:24:59 8.468149 13.2082 BFGS: 8 16:24:59 -3.948015 11.4936 BFGS: 9 16:24:59 -14.386861 9.9589 BFGS: 10 16:24:59 -22.652150 9.0625 BFGS: 11 16:24:59 -29.520759 8.3395 BFGS: 12 16:24:59 -35.496440 7.7239 BFGS: 13 16:25:00 -40.668487 7.1733 BFGS: 14 16:25:00 -45.172861 6.6322 BFGS: 15 16:25:00 -49.213324 6.0367 BFGS: 16 16:25:00 -52.908149 5.3329 BFGS: 17 16:25:00 -56.320957 4.5752 BFGS: 18 16:25:00 -59.213939 4.1646 BFGS: 19 16:25:00 -61.588610 3.7533 BFGS: 20 16:25:00 -63.548273 3.3389 BFGS: 21 16:25:00 -65.194536 2.9165 BFGS: 22 16:25:00 -66.575086 2.4934 BFGS: 23 16:25:00 -67.706163 2.0929 BFGS: 24 16:25:00 -68.642292 1.7313 BFGS: 25 16:25:00 -69.422835 1.5508 BFGS: 26 16:25:00 -70.082390 1.4568 BFGS: 27 16:25:00 -70.651969 1.3251 BFGS: 28 16:25:00 -71.154810 1.1931 BFGS: 29 16:25:00 -71.603233 1.0850 BFGS: 30 16:25:00 -72.005972 1.0326 BFGS: 31 16:25:00 -72.375239 1.0158 BFGS: 32 16:25:00 -72.747715 1.0358 BFGS: 33 16:25:00 -73.128248 1.0121 BFGS: 34 16:25:00 -73.493250 0.9634 BFGS: 35 16:25:00 -73.850540 1.0644 BFGS: 36 16:25:00 -74.215292 1.3109 BFGS: 37 16:25:00 -74.600219 1.5053 BFGS: 38 16:25:00 -75.011774 1.5958 BFGS: 39 16:25:00 -75.429177 1.5464 BFGS: 40 16:25:00 -75.877221 1.5402 BFGS: 41 16:25:00 -76.380730 1.6214 BFGS: 42 16:25:00 -76.901147 1.6649 BFGS: 43 16:25:00 -77.415421 1.5716 BFGS: 44 16:25:00 -77.876166 1.3431 BFGS: 45 16:25:00 -78.246755 0.9963 BFGS: 46 16:25:00 -78.534194 0.7402 BFGS: 47 16:25:00 -78.775593 0.7695 BFGS: 48 16:25:00 -78.988788 0.8297 BFGS: 49 16:25:00 -79.171431 0.7719 BFGS: 50 16:25:00 -79.332089 0.6156 BFGS: 51 16:25:00 -79.475559 0.5537 BFGS: 52 16:25:00 -79.599316 0.5383 BFGS: 53 16:25:00 -79.703471 0.5425 BFGS: 54 16:25:00 -79.792012 0.5208 BFGS: 55 16:25:00 -79.869439 0.5089 BFGS: 56 16:25:00 -79.939099 0.5063 BFGS: 57 16:25:00 -80.003016 0.5015 BFGS: 58 16:25:00 -80.062189 0.4908 BFGS: 59 16:25:00 -80.117182 0.4740 BFGS: 60 16:25:00 -80.168855 0.4554 BFGS: 61 16:25:00 -80.218758 0.4730 BFGS: 62 16:25:01 -80.268880 0.5479 BFGS: 63 16:25:01 -80.355491 0.6820 BFGS: 64 16:25:01 -80.520136 0.8782 BFGS: 65 16:25:01 -80.821580 1.1114 BFGS: 66 16:25:01 -81.251063 1.2720 BFGS: 67 16:25:01 -81.736762 1.2927 BFGS: 68 16:25:01 -82.224760 1.1696 BFGS: 69 16:25:01 -82.665026 0.9194 BFGS: 70 16:25:01 -82.976597 0.6410 BFGS: 71 16:25:01 -83.177971 0.5434 BFGS: 72 16:25:01 -83.309751 0.4723 BFGS: 73 16:25:01 -83.417464 0.5127 BFGS: 74 16:25:02 -83.535376 0.5324 BFGS: 75 16:25:02 -83.673934 0.5080 BFGS: 76 16:25:02 -83.817709 0.4459 BFGS: 77 16:25:02 -83.948126 0.4227 BFGS: 78 16:25:02 -84.045513 0.3815 BFGS: 79 16:25:02 -84.101483 0.2796 BFGS: 80 16:25:02 -84.137346 0.2690 BFGS: 81 16:25:02 -84.180538 0.2888 BFGS: 82 16:25:02 -84.219214 0.3023 BFGS: 83 16:25:02 -84.277884 0.4755 BFGS: 84 16:25:02 -84.331550 0.5624 BFGS: 85 16:25:02 -84.384705 0.6056 BFGS: 86 16:25:02 -84.437650 0.6216 BFGS: 87 16:25:02 -84.490121 0.6164 BFGS: 88 16:25:02 -84.541709 0.5922 BFGS: 89 16:25:02 -84.592015 0.5499 BFGS: 90 16:25:03 -84.640817 0.4906 BFGS: 91 16:25:03 -84.688256 0.4347 BFGS: 92 16:25:03 -84.735041 0.4549 BFGS: 93 16:25:03 -84.782237 0.4735 BFGS: 94 16:25:03 -84.830911 0.4963 BFGS: 95 16:25:03 -84.881302 0.5075 BFGS: 96 16:25:03 -84.951737 0.5633 BFGS: 97 16:25:03 -85.152915 0.7179 BFGS: 98 16:25:03 -85.473772 0.9087 BFGS: 99 16:25:03 -85.883305 1.0591 BFGS: 100 16:25:03 -86.341808 1.1017 BFGS: 101 16:25:04 -86.810535 1.0376 BFGS: 102 16:25:04 -87.259511 0.8714 BFGS: 103 16:25:04 -87.635170 0.7919 BFGS: 104 16:25:04 -87.909577 0.7510 BFGS: 105 16:25:04 -88.097896 0.7156 BFGS: 106 16:25:04 -88.242056 0.6540 BFGS: 107 16:25:04 -88.344877 0.5903 BFGS: 108 16:25:04 -88.442998 0.4959 BFGS: 109 16:25:04 -88.510171 0.4399 BFGS: 110 16:25:04 -88.592603 0.4141 BFGS: 111 16:25:04 -88.657879 0.4223 BFGS: 112 16:25:05 -88.738850 0.4209 BFGS: 113 16:25:05 -88.828777 0.3958 BFGS: 114 16:25:05 -88.942878 0.4976 BFGS: 115 16:25:05 -89.063896 0.6178 BFGS: 116 16:25:05 -89.184553 0.6546 BFGS: 117 16:25:05 -89.296958 0.5235 BFGS: 118 16:25:05 -89.375799 0.3624 BFGS: 119 16:25:05 -89.445924 0.2652 BFGS: 120 16:25:05 -89.491794 0.2362 BFGS: 121 16:25:05 -89.525300 0.2047 BFGS: 122 16:25:05 -89.552542 0.1877 BFGS: 123 16:25:05 -89.573574 0.1786 BFGS: 124 16:25:05 -89.593673 0.2019 BFGS: 125 16:25:05 -89.616267 0.2034 BFGS: 126 16:25:06 -89.638031 0.2031 BFGS: 127 16:25:06 -89.654725 0.2007 BFGS: 128 16:25:06 -89.668090 0.1998 BFGS: 129 16:25:06 -89.680450 0.1820 BFGS: 130 16:25:06 -89.691137 0.1375 BFGS: 131 16:25:06 -89.699929 0.1278 BFGS: 132 16:25:06 -89.706091 0.1281 BFGS: 133 16:25:06 -89.711028 0.1186 BFGS: 134 16:25:06 -89.716459 0.1042 BFGS: 135 16:25:06 -89.722521 0.1136 BFGS: 136 16:25:06 -89.728427 0.1148 BFGS: 137 16:25:06 -89.733816 0.1082 BFGS: 138 16:25:06 -89.738820 0.1004 BFGS: 139 16:25:06 -89.743792 0.0976 BFGS: 140 16:25:06 -89.749414 0.1277 BFGS: 141 16:25:06 -89.757568 0.1818 BFGS: 142 16:25:06 -89.769077 0.2311 BFGS: 143 16:25:06 -89.782859 0.2550 BFGS: 144 16:25:07 -89.799927 0.2524 BFGS: 145 16:25:07 -89.819526 0.2230 BFGS: 146 16:25:07 -89.839290 0.2120 BFGS: 147 16:25:07 -89.857016 0.1950 BFGS: 148 16:25:07 -89.871243 0.1568 BFGS: 149 16:25:07 -89.881290 0.1407 BFGS: 150 16:25:07 -89.886436 0.1415 BFGS: 151 16:25:07 -89.893202 0.1434 BFGS: 152 16:25:07 -89.897172 0.1417 BFGS: 153 16:25:07 -89.900342 0.1352 BFGS: 154 16:25:07 -89.903369 0.1242 BFGS: 155 16:25:07 -89.907278 0.1065 BFGS: 156 16:25:07 -89.912140 0.1050 BFGS: 157 16:25:07 -89.917244 0.0939 BFGS: 158 16:25:07 -89.921577 0.0939 BFGS: 159 16:25:07 -89.923913 0.1000 BFGS: 160 16:25:07 -89.925393 0.0980 BFGS: 161 16:25:07 -89.926841 0.0931 BFGS: 162 16:25:07 -89.928575 0.0863 BFGS: 163 16:25:08 -89.930565 0.0799 BFGS: 164 16:25:08 -89.933024 0.0925 BFGS: 165 16:25:08 -89.935927 0.0840 BFGS: 166 16:25:08 -89.938614 0.0599 BFGS: 167 16:25:08 -89.940273 0.0464 BFGS: 168 16:25:08 -89.941027 0.0311 BFGS: 169 16:25:08 -89.941495 0.0339 BFGS: 170 16:25:08 -89.942089 0.0398 BFGS: 171 16:25:08 -89.942884 0.0433 BFGS: 172 16:25:08 -89.943843 0.0420 BFGS: 173 16:25:08 -89.944878 0.0420 BFGS: 174 16:25:08 -89.945890 0.0346 BFGS: 175 16:25:08 -89.946677 0.0288 BFGS: 176 16:25:08 -89.947120 0.0292 BFGS: 177 16:25:08 -89.947352 0.0277 BFGS: 178 16:25:08 -89.947552 0.0252 BFGS: 179 16:25:08 -89.947822 0.0228 BFGS: 180 16:25:09 -89.948142 0.0287 BFGS: 181 16:25:09 -89.948410 0.0289 BFGS: 182 16:25:09 -89.948595 0.0223 BFGS: 183 16:25:09 -89.948774 0.0217 BFGS: 184 16:25:09 -89.949031 0.0210 BFGS: 185 16:25:09 -89.949387 0.0241 BFGS: 186 16:25:09 -89.949780 0.0285 BFGS: 187 16:25:09 -89.950124 0.0290 BFGS: 188 16:25:09 -89.950412 0.0315 BFGS: 189 16:25:09 -89.950672 0.0315 BFGS: 190 16:25:09 -89.950896 0.0294 BFGS: 191 16:25:09 -89.951076 0.0264 BFGS: 192 16:25:09 -89.951248 0.0237 BFGS: 193 16:25:09 -89.951459 0.0230 BFGS: 194 16:25:09 -89.951722 0.0214 BFGS: 195 16:25:10 -89.951995 0.0261 BFGS: 196 16:25:10 -89.952218 0.0220 BFGS: 197 16:25:10 -89.952366 0.0157 BFGS: 198 16:25:10 -89.952458 0.0148 BFGS: 199 16:25:10 -89.952519 0.0142 BFGS: 200 16:25:10 -89.952576 0.0139 BFGS: 201 16:25:10 -89.952651 0.0138 BFGS: 202 16:25:10 -89.952771 0.0151 BFGS: 203 16:25:10 -89.952969 0.0280 BFGS: 204 16:25:10 -89.953282 0.0423 BFGS: 205 16:25:10 -89.953714 0.0475 BFGS: 206 16:25:10 -89.954161 0.0358 BFGS: 207 16:25:10 -89.954448 0.0148 BFGS: 208 16:25:10 -89.954567 0.0102 BFGS: 209 16:25:10 -89.954632 0.0136 BFGS: 210 16:25:11 -89.954734 0.0174 BFGS: 211 16:25:11 -89.954958 0.0210 BFGS: 212 16:25:11 -89.955507 0.0241 BFGS: 213 16:25:11 -89.956280 0.0305 BFGS: 214 16:25:11 -89.958144 0.0355 BFGS: 215 16:25:11 -89.963526 0.0497 BFGS: 216 16:25:11 -89.979205 0.0755 BFGS: 217 16:25:11 -90.012482 0.0924 BFGS: 218 16:25:11 -90.054171 0.1345 BFGS: 219 16:25:11 -90.078967 0.2120 BFGS: 220 16:25:11 -90.117586 0.1375 BFGS: 221 16:25:11 -90.133791 0.1494 BFGS: 222 16:25:11 -90.150648 0.1647 BFGS: 223 16:25:11 -90.168014 0.1730 BFGS: 224 16:25:11 -90.185685 0.1774 BFGS: 225 16:25:11 -90.203410 0.1786 BFGS: 226 16:25:11 -90.221010 0.1776 BFGS: 227 16:25:12 -90.238340 0.1750 BFGS: 228 16:25:12 -90.255303 0.1712 BFGS: 229 16:25:12 -90.271833 0.1666 BFGS: 230 16:25:12 -90.287887 0.1615 BFGS: 231 16:25:12 -90.303437 0.1560 BFGS: 232 16:25:12 -90.318466 0.1502 BFGS: 233 16:25:12 -90.332959 0.1441 BFGS: 234 16:25:12 -90.346908 0.1380 BFGS: 235 16:25:12 -90.360302 0.1317 BFGS: 236 16:25:12 -90.373134 0.1253 BFGS: 237 16:25:12 -90.385393 0.1188 BFGS: 238 16:25:12 -90.397069 0.1121 BFGS: 239 16:25:12 -90.408150 0.1054 BFGS: 240 16:25:12 -90.418626 0.1041 BFGS: 241 16:25:12 -90.428483 0.1031 BFGS: 242 16:25:12 -90.437708 0.1022 BFGS: 243 16:25:12 -90.446287 0.1013 BFGS: 244 16:25:12 -90.454205 0.1006 BFGS: 245 16:25:12 -90.461449 0.1000 BFGS: 246 16:25:13 -90.468005 0.0995 BFGS: 247 16:25:13 -90.473861 0.0992 BFGS: 248 16:25:13 -90.479007 0.0991 BFGS: 249 16:25:13 -90.483435 0.0992 BFGS: 250 16:25:13 -90.487141 0.0994 BFGS: 251 16:25:13 -90.490130 0.0997 BFGS: 252 16:25:13 -90.492421 0.1003 BFGS: 253 16:25:13 -90.494061 0.1010 BFGS: 254 16:25:13 -90.495174 0.1017 BFGS: 255 16:25:13 -90.496047 0.1023 BFGS: 256 16:25:13 -90.497479 0.1025 BFGS: 257 16:25:13 -90.500192 0.1018 BFGS: 258 16:25:13 -90.504087 0.1002 BFGS: 259 16:25:13 -90.509034 0.0976 BFGS: 260 16:25:13 -90.514801 0.0943 BFGS: 261 16:25:13 -90.521118 0.0901 BFGS: 262 16:25:13 -90.527785 0.0856 BFGS: 263 16:25:13 -90.534579 0.0803 BFGS: 264 16:25:13 -90.541397 0.0754 BFGS: 265 16:25:13 -90.548055 0.0692 BFGS: 266 16:25:14 -90.554539 0.0643 BFGS: 267 16:25:14 -90.560700 0.0576 BFGS: 268 16:25:14 -90.566558 0.0524 BFGS: 269 16:25:14 -90.572022 0.0459 BFGS: 270 16:25:14 -90.577086 0.0403 BFGS: 271 16:25:14 -90.581702 0.0368 BFGS: 272 16:25:14 -90.585848 0.0354 BFGS: 273 16:25:14 -90.589489 0.0341 BFGS: 274 16:25:14 -90.592597 0.0320 BFGS: 275 16:25:14 -90.595139 0.0301 BFGS: 276 16:25:14 -90.597079 0.0280 BFGS: 277 16:25:14 -90.598369 0.0245 BFGS: 278 16:25:14 -90.598927 0.0199 BFGS: 279 16:25:14 -90.599120 0.0180 BFGS: 280 16:25:14 -90.599560 0.0153 BFGS: 281 16:25:14 -90.599736 0.0172 BFGS: 282 16:25:14 -90.599915 0.0183 BFGS: 283 16:25:14 -90.600137 0.0195 BFGS: 284 16:25:14 -90.600598 0.0198 BFGS: 285 16:25:14 -90.601296 0.0214 BFGS: 286 16:25:15 -90.602072 0.0194 BFGS: 287 16:25:15 -90.602622 0.0143 BFGS: 288 16:25:15 -90.602962 0.0125 BFGS: 289 16:25:15 -90.603191 0.0090 BFGS: 290 16:25:15 -90.603300 0.0056 BFGS: 291 16:25:15 -90.603330 0.0025 BFGS: 292 16:25:15 -90.603335 0.0011 BFGS: 293 16:25:15 -90.603336 0.0007 BFGS: 294 16:25:15 -90.603336 0.0003 BFGS: 295 16:25:15 -90.603336 0.0001 BFGS: 296 16:25:15 -90.603336 0.0000 BFGS: 297 16:25:15 -90.603336 0.0000 BFGS: 298 16:25:15 -90.603336 0.0000 BFGS: 299 16:25:15 -90.603336 0.0000 BFGS: 300 16:25:15 -90.603336 0.0000 BFGS: 301 16:25:15 -90.603336 0.0000 BFGS: 302 16:25:15 -90.603336 0.0000 BFGS: 303 16:25:15 -90.603336 0.0000 BFGS: 304 16:25:16 -90.603336 0.0000 BFGS: 305 16:25:16 -90.603336 0.0000 BFGS: 306 16:25:16 -90.603336 0.0000 Minimization converged after 306 steps. Maximum force component: 5.543834582372175e-09 eV/Angstrom Maximum stress component: 6.064593950909429e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.13553499 0.76986182 0.05203426] [0.86446501 0.26986182 0.44796574] [0.86446501 0.23013818 0.94796574] [0.13553499 0.73013818 0.55203426] [0.7518153 0.10843047 0.10817212] [0.2481847 0.60843047 0.39182788] [0.2481847 0.89156953 0.89182788] [0.7518153 0.39156953 0.60817212] [0.86631452 0.73881463 0.08117761] [0.13368548 0.23881463 0.41882239] [0.13368548 0.26118537 0.91882239] [0.86631452 0.76118537 0.58117761] [0.72649633 0.57996089 0.95910803] [0.27350367 0.07996089 0.54089197] [0.27350367 0.42003911 0.04089197] [0.72649633 0.92003911 0.45910803] [0.74414903 0.47597988 0.19917462] [0.25585097 0.97597988 0.30082538] [0.25585097 0.52402012 0.80082538] [0.74414903 0.02402012 0.69917462] [0.50867952 0.5488951 0.0988509 ] [0.49132048 0.0488951 0.4011491 ] [0.49132048 0.4511049 0.9011491 ] [0.50867952 0.9511049 0.5988509 ] [0.51058566 0.73736382 0.26727426] [0.48941434 0.23736382 0.23272574] [0.48941434 0.26263618 0.73272574] [0.51058566 0.76263618 0.76727426] [0.50204978 0.96218443 0.0859083 ] [0.49795022 0.46218443 0.4140917 ] [0.49795022 0.03781557 0.9140917 ] [0.50204978 0.53781557 0.5859083 ] [0.23818963 0.07042091 0.1352794 ] [0.76181037 0.57042091 0.3647206 ] [0.76181037 0.92957909 0.8647206 ] [0.23818963 0.42957909 0.6352794 ]] cellpar = Cell([[10.87316650761956, -4.3079288274279546e-18, 0.7325188822202402], [-5.8233538058939976e-18, 7.120602527841803, -4.9010426406961544e-17], [1.8107826876053383, -9.548444020363163e-17, 16.876457846262454]]) forces = [[-6.03882466e-10 -1.16537504e-09 1.19416880e-09] [ 6.03882466e-10 -1.16537504e-09 -1.19416880e-09] [ 6.03882466e-10 1.16537504e-09 -1.19416880e-09] [-6.03882466e-10 1.16537504e-09 1.19416880e-09] [-2.51371186e-10 5.50601291e-10 7.29348899e-10] [ 2.51371186e-10 5.50601291e-10 -7.29348899e-10] [ 2.51371186e-10 -5.50601291e-10 -7.29348899e-10] [-2.51371186e-10 -5.50601291e-10 7.29348899e-10] [ 9.02863897e-10 -1.44434076e-09 -5.08816895e-11] [-9.02863897e-10 -1.44434076e-09 5.08816895e-11] [-9.02863897e-10 1.44434076e-09 5.08816895e-11] [ 9.02863897e-10 1.44434076e-09 -5.08816895e-11] [ 4.44336443e-11 -7.60403749e-10 4.01299868e-10] [-4.44336443e-11 -7.60403749e-10 -4.01299868e-10] [-4.44336443e-11 7.60403749e-10 -4.01299868e-10] [ 4.44336443e-11 7.60403749e-10 4.01299868e-10] [-5.54383458e-09 2.98140761e-09 3.06348201e-09] [ 5.54383458e-09 2.98140761e-09 -3.06348201e-09] [ 5.54383458e-09 -2.98140761e-09 -3.06348201e-09] [-5.54383458e-09 -2.98140761e-09 3.06348201e-09] [ 3.76374707e-09 -3.57792011e-09 2.50694891e-09] [-3.76374707e-09 -3.57792011e-09 -2.50694891e-09] [-3.76374707e-09 3.57792011e-09 -2.50694891e-09] [ 3.76374707e-09 3.57792011e-09 2.50694891e-09] [-1.28841357e-09 2.33382914e-09 2.86308759e-09] [ 1.28841357e-09 2.33382914e-09 -2.86308759e-09] [ 1.28841357e-09 -2.33382914e-09 -2.86308759e-09] [-1.28841357e-09 -2.33382914e-09 2.86308759e-09] [ 1.39578755e-10 -1.55903723e-10 -5.27355288e-10] [-1.39578755e-10 -1.55903723e-10 5.27355288e-10] [-1.39578755e-10 1.55903723e-10 5.27355288e-10] [ 1.39578755e-10 1.55903723e-10 -5.27355288e-10] [-5.21884318e-10 -1.33759206e-09 3.57984427e-09] [ 5.21884318e-10 -1.33759206e-09 -3.57984427e-09] [ 5.21884318e-10 1.33759206e-09 -3.57984427e-09] [-5.21884318e-10 1.33759206e-09 3.57984427e-09]] stress = [6.06459395e-11 2.20659642e-11 3.42203648e-11 1.53250903e-29 1.16242254e-11 4.37705990e-29] energy per atom = -2.5167593338794423 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0