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 16:33:39 236.237398 36.734064 BFGS: 1 16:33:39 175.825281 30.984673 BFGS: 2 16:33:39 127.960746 26.348446 BFGS: 3 16:33:39 91.945604 22.514651 BFGS: 4 16:33:39 63.891606 19.463937 BFGS: 5 16:33:39 41.288933 16.933022 BFGS: 6 16:33:39 23.115487 14.980150 BFGS: 7 16:33:39 8.468149 13.208202 BFGS: 8 16:33:39 -3.948015 11.493643 BFGS: 9 16:33:40 -14.386861 9.958866 BFGS: 10 16:33:40 -22.652150 9.062544 BFGS: 11 16:33:40 -29.520759 8.339527 BFGS: 12 16:33:40 -35.496440 7.723870 BFGS: 13 16:33:40 -40.668487 7.173323 BFGS: 14 16:33:40 -45.172861 6.632208 BFGS: 15 16:33:40 -49.213324 6.036746 BFGS: 16 16:33:40 -52.908149 5.332881 BFGS: 17 16:33:40 -56.320957 4.575180 BFGS: 18 16:33:40 -59.213939 4.164555 BFGS: 19 16:33:40 -61.588610 3.753318 BFGS: 20 16:33:40 -63.548273 3.338881 BFGS: 21 16:33:40 -65.194536 2.916475 BFGS: 22 16:33:41 -66.575086 2.493393 BFGS: 23 16:33:41 -67.706163 2.092935 BFGS: 24 16:33:41 -68.642292 1.731301 BFGS: 25 16:33:41 -69.422835 1.550787 BFGS: 26 16:33:41 -70.082390 1.456806 BFGS: 27 16:33:41 -70.651969 1.325090 BFGS: 28 16:33:41 -71.154810 1.193131 BFGS: 29 16:33:41 -71.603233 1.085012 BFGS: 30 16:33:42 -72.005972 1.032645 BFGS: 31 16:33:42 -72.375239 1.015791 BFGS: 32 16:33:42 -72.747715 1.035794 BFGS: 33 16:33:42 -73.128248 1.012074 BFGS: 34 16:33:43 -73.493250 0.963354 BFGS: 35 16:33:43 -73.850540 1.064445 BFGS: 36 16:33:43 -74.215292 1.310948 BFGS: 37 16:33:43 -74.600219 1.505340 BFGS: 38 16:33:43 -75.011774 1.595759 BFGS: 39 16:33:43 -75.429177 1.546415 BFGS: 40 16:33:44 -75.877221 1.540210 BFGS: 41 16:33:44 -76.380730 1.621395 BFGS: 42 16:33:44 -76.901147 1.664903 BFGS: 43 16:33:44 -77.415421 1.571632 BFGS: 44 16:33:44 -77.876166 1.343136 BFGS: 45 16:33:44 -78.246755 0.996311 BFGS: 46 16:33:45 -78.534194 0.740166 BFGS: 47 16:33:45 -78.775593 0.769544 BFGS: 48 16:33:45 -78.988788 0.829662 BFGS: 49 16:33:45 -79.171431 0.771883 BFGS: 50 16:33:45 -79.332089 0.615570 BFGS: 51 16:33:46 -79.475559 0.553732 BFGS: 52 16:33:46 -79.599316 0.538318 BFGS: 53 16:33:46 -79.703471 0.542533 BFGS: 54 16:33:46 -79.792012 0.520762 BFGS: 55 16:33:46 -79.869439 0.508882 BFGS: 56 16:33:47 -79.939099 0.506281 BFGS: 57 16:33:47 -80.003016 0.501524 BFGS: 58 16:33:47 -80.062189 0.490774 BFGS: 59 16:33:47 -80.117182 0.474026 BFGS: 60 16:33:47 -80.168855 0.455434 BFGS: 61 16:33:48 -80.218758 0.472972 BFGS: 62 16:33:48 -80.268880 0.547912 BFGS: 63 16:33:48 -80.355491 0.681979 BFGS: 64 16:33:48 -80.520136 0.878176 BFGS: 65 16:33:48 -80.821580 1.111403 BFGS: 66 16:33:48 -81.251063 1.272017 BFGS: 67 16:33:48 -81.736762 1.292657 BFGS: 68 16:33:48 -82.224760 1.169643 BFGS: 69 16:33:49 -82.665026 0.919426 BFGS: 70 16:33:49 -82.976597 0.640991 BFGS: 71 16:33:49 -83.177971 0.543440 BFGS: 72 16:33:49 -83.309751 0.472263 BFGS: 73 16:33:49 -83.417464 0.512657 BFGS: 74 16:33:49 -83.535376 0.532397 BFGS: 75 16:33:49 -83.673934 0.507975 BFGS: 76 16:33:50 -83.817709 0.445871 BFGS: 77 16:33:50 -83.948126 0.422677 BFGS: 78 16:33:50 -84.045513 0.381516 BFGS: 79 16:33:50 -84.101483 0.279647 BFGS: 80 16:33:50 -84.137346 0.268953 BFGS: 81 16:33:50 -84.180538 0.288778 BFGS: 82 16:33:50 -84.219214 0.302346 BFGS: 83 16:33:50 -84.277884 0.475480 BFGS: 84 16:33:50 -84.331550 0.562383 BFGS: 85 16:33:50 -84.384705 0.605628 BFGS: 86 16:33:50 -84.437650 0.621611 BFGS: 87 16:33:51 -84.490121 0.616380 BFGS: 88 16:33:51 -84.541709 0.592197 BFGS: 89 16:33:51 -84.592015 0.549933 BFGS: 90 16:33:51 -84.640817 0.490576 BFGS: 91 16:33:51 -84.688256 0.434660 BFGS: 92 16:33:51 -84.735041 0.454913 BFGS: 93 16:33:51 -84.782237 0.473509 BFGS: 94 16:33:51 -84.830911 0.496307 BFGS: 95 16:33:51 -84.881302 0.507509 BFGS: 96 16:33:51 -84.951737 0.563254 BFGS: 97 16:33:52 -85.152915 0.717914 BFGS: 98 16:33:52 -85.473772 0.908692 BFGS: 99 16:33:52 -85.883305 1.059095 BFGS: 100 16:33:52 -86.341808 1.101741 BFGS: 101 16:33:52 -86.810535 1.037629 BFGS: 102 16:33:52 -87.259511 0.871373 BFGS: 103 16:33:52 -87.635170 0.791930 BFGS: 104 16:33:52 -87.909577 0.750966 BFGS: 105 16:33:52 -88.097896 0.715579 BFGS: 106 16:33:52 -88.242056 0.654042 BFGS: 107 16:33:52 -88.344877 0.590277 BFGS: 108 16:33:53 -88.442998 0.495912 BFGS: 109 16:33:53 -88.510171 0.439913 BFGS: 110 16:33:53 -88.592603 0.414068 BFGS: 111 16:33:53 -88.657879 0.422324 BFGS: 112 16:33:53 -88.738850 0.420862 BFGS: 113 16:33:53 -88.828777 0.395755 BFGS: 114 16:33:53 -88.942878 0.497578 BFGS: 115 16:33:53 -89.063896 0.617761 BFGS: 116 16:33:53 -89.184553 0.654592 BFGS: 117 16:33:53 -89.296958 0.523506 BFGS: 118 16:33:54 -89.375799 0.362362 BFGS: 119 16:33:54 -89.445924 0.265231 BFGS: 120 16:33:54 -89.491794 0.236187 BFGS: 121 16:33:54 -89.525300 0.204720 BFGS: 122 16:33:54 -89.552542 0.187653 BFGS: 123 16:33:54 -89.573574 0.178588 BFGS: 124 16:33:54 -89.593673 0.201859 BFGS: 125 16:33:55 -89.616267 0.203417 BFGS: 126 16:33:55 -89.638031 0.203055 BFGS: 127 16:33:55 -89.654725 0.200662 BFGS: 128 16:33:55 -89.668090 0.199815 BFGS: 129 16:33:55 -89.680450 0.181991 BFGS: 130 16:33:55 -89.691137 0.137540 BFGS: 131 16:33:56 -89.699929 0.127837 BFGS: 132 16:33:56 -89.706091 0.128135 BFGS: 133 16:33:56 -89.711028 0.118594 BFGS: 134 16:33:56 -89.716459 0.104207 BFGS: 135 16:33:56 -89.722521 0.113613 BFGS: 136 16:33:56 -89.728427 0.114764 BFGS: 137 16:33:57 -89.733816 0.108203 BFGS: 138 16:33:57 -89.738820 0.100380 BFGS: 139 16:33:57 -89.743792 0.097598 BFGS: 140 16:33:57 -89.749414 0.127731 BFGS: 141 16:33:57 -89.757568 0.181815 BFGS: 142 16:33:57 -89.769077 0.231058 BFGS: 143 16:33:57 -89.782859 0.255021 BFGS: 144 16:33:57 -89.799927 0.252361 BFGS: 145 16:33:57 -89.819526 0.223048 BFGS: 146 16:33:57 -89.839290 0.211980 BFGS: 147 16:33:58 -89.857016 0.194976 BFGS: 148 16:33:58 -89.871243 0.156794 BFGS: 149 16:33:58 -89.881290 0.140682 BFGS: 150 16:33:58 -89.886436 0.141540 BFGS: 151 16:33:58 -89.893202 0.143426 BFGS: 152 16:33:58 -89.897172 0.141727 BFGS: 153 16:33:58 -89.900342 0.135196 BFGS: 154 16:33:58 -89.903369 0.124237 BFGS: 155 16:33:58 -89.907278 0.106457 BFGS: 156 16:33:58 -89.912140 0.105007 BFGS: 157 16:33:58 -89.917244 0.093890 BFGS: 158 16:33:58 -89.921577 0.093944 BFGS: 159 16:33:58 -89.923913 0.099986 BFGS: 160 16:33:59 -89.925393 0.098038 BFGS: 161 16:33:59 -89.926841 0.093125 BFGS: 162 16:33:59 -89.928575 0.086267 BFGS: 163 16:33:59 -89.930565 0.079875 BFGS: 164 16:33:59 -89.933024 0.092455 BFGS: 165 16:33:59 -89.935927 0.083982 BFGS: 166 16:33:59 -89.938614 0.059885 BFGS: 167 16:33:59 -89.940273 0.046393 BFGS: 168 16:33:59 -89.941027 0.031086 BFGS: 169 16:33:59 -89.941495 0.033898 BFGS: 170 16:33:59 -89.942089 0.039841 BFGS: 171 16:33:59 -89.942884 0.043312 BFGS: 172 16:33:59 -89.943843 0.042005 BFGS: 173 16:34:00 -89.944878 0.041952 BFGS: 174 16:34:00 -89.945890 0.034640 BFGS: 175 16:34:00 -89.946677 0.028789 BFGS: 176 16:34:00 -89.947120 0.029208 BFGS: 177 16:34:00 -89.947352 0.027728 BFGS: 178 16:34:00 -89.947552 0.025249 BFGS: 179 16:34:00 -89.947822 0.022756 BFGS: 180 16:34:00 -89.948142 0.028729 BFGS: 181 16:34:00 -89.948410 0.028934 BFGS: 182 16:34:00 -89.948595 0.022350 BFGS: 183 16:34:00 -89.948774 0.021732 BFGS: 184 16:34:00 -89.949031 0.020957 BFGS: 185 16:34:01 -89.949387 0.024145 BFGS: 186 16:34:01 -89.949780 0.028508 BFGS: 187 16:34:01 -89.950124 0.029023 BFGS: 188 16:34:01 -89.950412 0.031488 BFGS: 189 16:34:01 -89.950672 0.031460 BFGS: 190 16:34:01 -89.950896 0.029354 BFGS: 191 16:34:01 -89.951076 0.026418 BFGS: 192 16:34:01 -89.951248 0.023685 BFGS: 193 16:34:01 -89.951459 0.022996 BFGS: 194 16:34:01 -89.951722 0.021397 BFGS: 195 16:34:01 -89.951995 0.026124 BFGS: 196 16:34:01 -89.952218 0.021955 BFGS: 197 16:34:01 -89.952366 0.015716 BFGS: 198 16:34:01 -89.952458 0.014823 BFGS: 199 16:34:01 -89.952519 0.014197 BFGS: 200 16:34:01 -89.952576 0.013883 BFGS: 201 16:34:01 -89.952651 0.013801 BFGS: 202 16:34:02 -89.952771 0.015081 BFGS: 203 16:34:02 -89.952969 0.028021 BFGS: 204 16:34:02 -89.953282 0.042296 BFGS: 205 16:34:02 -89.953714 0.047550 BFGS: 206 16:34:02 -89.954161 0.035772 BFGS: 207 16:34:02 -89.954448 0.014760 BFGS: 208 16:34:02 -89.954567 0.010179 BFGS: 209 16:34:02 -89.954632 0.013616 BFGS: 210 16:34:02 -89.954734 0.017381 BFGS: 211 16:34:02 -89.954958 0.020996 BFGS: 212 16:34:02 -89.955507 0.024140 BFGS: 213 16:34:02 -89.956280 0.030536 BFGS: 214 16:34:02 -89.958144 0.035469 BFGS: 215 16:34:02 -89.963526 0.049740 BFGS: 216 16:34:02 -89.979205 0.075489 BFGS: 217 16:34:02 -90.012482 0.092399 BFGS: 218 16:34:02 -90.054171 0.134529 BFGS: 219 16:34:02 -90.078967 0.212000 BFGS: 220 16:34:02 -90.117586 0.137525 BFGS: 221 16:34:02 -90.133791 0.149411 BFGS: 222 16:34:02 -90.150648 0.164665 BFGS: 223 16:34:02 -90.168014 0.173042 BFGS: 224 16:34:03 -90.185685 0.177378 BFGS: 225 16:34:03 -90.203410 0.178598 BFGS: 226 16:34:03 -90.221010 0.177616 BFGS: 227 16:34:03 -90.238340 0.174995 BFGS: 228 16:34:03 -90.255303 0.171229 BFGS: 229 16:34:03 -90.271833 0.166649 BFGS: 230 16:34:03 -90.287887 0.161508 BFGS: 231 16:34:03 -90.303437 0.155973 BFGS: 232 16:34:03 -90.318466 0.150163 BFGS: 233 16:34:03 -90.332959 0.144149 BFGS: 234 16:34:03 -90.346908 0.137982 BFGS: 235 16:34:03 -90.360302 0.131687 BFGS: 236 16:34:03 -90.373134 0.125276 BFGS: 237 16:34:03 -90.385393 0.118754 BFGS: 238 16:34:04 -90.397069 0.112116 BFGS: 239 16:34:04 -90.408150 0.105357 BFGS: 240 16:34:04 -90.418626 0.104142 BFGS: 241 16:34:04 -90.428483 0.103100 BFGS: 242 16:34:04 -90.437708 0.102150 BFGS: 243 16:34:04 -90.446287 0.101307 BFGS: 244 16:34:04 -90.454205 0.100584 BFGS: 245 16:34:04 -90.461449 0.099992 BFGS: 246 16:34:04 -90.468005 0.099543 BFGS: 247 16:34:04 -90.473861 0.099249 BFGS: 248 16:34:04 -90.479007 0.099117 BFGS: 249 16:34:04 -90.483435 0.099154 BFGS: 250 16:34:05 -90.487141 0.099365 BFGS: 251 16:34:05 -90.490130 0.099748 BFGS: 252 16:34:05 -90.492421 0.100294 BFGS: 253 16:34:05 -90.494061 0.100981 BFGS: 254 16:34:05 -90.495174 0.101746 BFGS: 255 16:34:05 -90.496047 0.102293 BFGS: 256 16:34:05 -90.497479 0.102451 BFGS: 257 16:34:05 -90.500192 0.101788 BFGS: 258 16:34:05 -90.504087 0.100211 BFGS: 259 16:34:05 -90.509034 0.097591 BFGS: 260 16:34:05 -90.514801 0.094267 BFGS: 261 16:34:05 -90.521118 0.090063 BFGS: 262 16:34:06 -90.527785 0.085621 BFGS: 263 16:34:06 -90.534579 0.080290 BFGS: 264 16:34:06 -90.541397 0.075394 BFGS: 265 16:34:06 -90.548055 0.069162 BFGS: 266 16:34:06 -90.554539 0.064275 BFGS: 267 16:34:06 -90.560700 0.057565 BFGS: 268 16:34:07 -90.566558 0.052383 BFGS: 269 16:34:07 -90.572022 0.045899 BFGS: 270 16:34:07 -90.577086 0.040311 BFGS: 271 16:34:07 -90.581702 0.036827 BFGS: 272 16:34:07 -90.585848 0.035352 BFGS: 273 16:34:07 -90.589489 0.034052 BFGS: 274 16:34:07 -90.592597 0.032017 BFGS: 275 16:34:07 -90.595139 0.030085 BFGS: 276 16:34:07 -90.597079 0.027998 BFGS: 277 16:34:07 -90.598369 0.024472 BFGS: 278 16:34:07 -90.598927 0.019943 BFGS: 279 16:34:08 -90.599120 0.017975 BFGS: 280 16:34:08 -90.599560 0.015330 BFGS: 281 16:34:08 -90.599736 0.017213 BFGS: 282 16:34:08 -90.599915 0.018265 BFGS: 283 16:34:08 -90.600137 0.019507 BFGS: 284 16:34:08 -90.600598 0.019804 BFGS: 285 16:34:09 -90.601296 0.021420 BFGS: 286 16:34:09 -90.602072 0.019418 BFGS: 287 16:34:09 -90.602622 0.014254 BFGS: 288 16:34:09 -90.602962 0.012516 BFGS: 289 16:34:09 -90.603191 0.009013 BFGS: 290 16:34:10 -90.603300 0.005638 BFGS: 291 16:34:10 -90.603330 0.002463 BFGS: 292 16:34:10 -90.603335 0.001141 BFGS: 293 16:34:10 -90.603336 0.000702 BFGS: 294 16:34:10 -90.603336 0.000293 BFGS: 295 16:34:10 -90.603336 0.000103 BFGS: 296 16:34:10 -90.603336 0.000034 BFGS: 297 16:34:10 -90.603336 0.000012 BFGS: 298 16:34:10 -90.603336 0.000004 BFGS: 299 16:34:10 -90.603336 0.000001 BFGS: 300 16:34:10 -90.603336 0.000000 BFGS: 301 16:34:10 -90.603336 0.000000 BFGS: 302 16:34:10 -90.603336 0.000000 BFGS: 303 16:34:10 -90.603336 0.000000 BFGS: 304 16:34:11 -90.603336 0.000000 BFGS: 305 16:34:11 -90.603336 0.000000 BFGS: 306 16:34:11 -90.603336 0.000000 Minimization converged after 306 steps. Maximum force component: 5.543842461486205e-09 eV/Angstrom Maximum stress component: 6.064545679948085e-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([[10.873166507618851, -1.3181070500026567e-17, 0.7325188822306778], [-9.728129159424967e-18, 7.120602527841802, -2.6497525395300462e-17], [1.8107826875891424, -5.3234723995441274e-17, 16.8764578462642]]) forces = [[-6.03827998e-10 -1.16536498e-09 1.19414519e-09] [ 6.03827998e-10 -1.16536498e-09 -1.19414519e-09] [ 6.03827998e-10 1.16536498e-09 -1.19414519e-09] [-6.03827998e-10 1.16536498e-09 1.19414519e-09] [-2.51358431e-10 5.50599762e-10 7.29321935e-10] [ 2.51358431e-10 5.50599762e-10 -7.29321935e-10] [ 2.51358431e-10 -5.50599762e-10 -7.29321935e-10] [-2.51358431e-10 -5.50599762e-10 7.29321935e-10] [ 9.02816088e-10 -1.44433962e-09 -5.08807059e-11] [-9.02816088e-10 -1.44433962e-09 5.08807059e-11] [-9.02816088e-10 1.44433962e-09 5.08807059e-11] [ 9.02816088e-10 1.44433962e-09 -5.08807059e-11] [ 4.44298626e-11 -7.60387679e-10 4.01284506e-10] [-4.44298626e-11 -7.60387679e-10 -4.01284506e-10] [-4.44298626e-11 7.60387679e-10 -4.01284506e-10] [ 4.44298626e-11 7.60387679e-10 4.01284506e-10] [-5.54384246e-09 2.98142339e-09 3.06350767e-09] [ 5.54384246e-09 2.98142339e-09 -3.06350767e-09] [ 5.54384246e-09 -2.98142339e-09 -3.06350767e-09] [-5.54384246e-09 -2.98142339e-09 3.06350767e-09] [ 3.76374653e-09 -3.57793021e-09 2.50694811e-09] [-3.76374653e-09 -3.57793021e-09 -2.50694811e-09] [-3.76374653e-09 3.57793021e-09 -2.50694811e-09] [ 3.76374653e-09 3.57793021e-09 2.50694811e-09] [-1.28840515e-09 2.33382938e-09 2.86308623e-09] [ 1.28840515e-09 2.33382938e-09 -2.86308623e-09] [ 1.28840515e-09 -2.33382938e-09 -2.86308623e-09] [-1.28840515e-09 -2.33382938e-09 2.86308623e-09] [ 1.39575579e-10 -1.55904023e-10 -5.27377835e-10] [-1.39575579e-10 -1.55904023e-10 5.27377835e-10] [-1.39575579e-10 1.55904023e-10 5.27377835e-10] [ 1.39575579e-10 1.55904023e-10 -5.27377835e-10] [-5.21890466e-10 -1.33757662e-09 3.57984916e-09] [ 5.21890466e-10 -1.33757662e-09 -3.57984916e-09] [ 5.21890466e-10 1.33757662e-09 -3.57984916e-09] [-5.21890466e-10 1.33757662e-09 3.57984916e-09]] stress = [6.06454568e-11 2.20659253e-11 3.42207318e-11 2.56014601e-29 1.16243945e-11 7.31198216e-29] energy per atom = -2.516759333879443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0