element(s): ['S'] AFLOW prototype label: A_mC40_15_5f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.5813', '0.81034952', '0.69396155', '74.5683', '0.070951922', '0.45298695', '0.26812171', '0.57659718', '0.81159421', '0.41308517', '0.69434039', '0.70031103', '0.30410549', '0.15638769', '0.088553191', '0.15134003', '0.070210712', '0.94753469', '0.27059334'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.42904808 0.95298695 0.73187829] [0.42340282 0.81159421 0.58691483] [0.30565961 0.70031103 0.69589451] [0.84361231 0.08855319 0.84865997] [0.92978929 0.94753469 0.72940666]] spacegroup = 15 cell = [[13.5813, 0, 0], [0, 11.0056, 0], [2.5078667520688, 0, 9.0851166400805]] ========================================= Step Time Energy fmax BFGS: 0 16:20:43 48.771347 5.4486 BFGS: 1 16:20:44 38.783490 4.6069 BFGS: 2 16:20:44 30.382994 3.9106 BFGS: 3 16:20:44 23.328231 3.3097 BFGS: 4 16:20:44 17.397118 2.7958 BFGS: 5 16:20:44 12.419502 2.3569 BFGS: 6 16:20:44 8.259557 1.9819 BFGS: 7 16:20:44 4.820357 1.6658 BFGS: 8 16:20:44 2.003362 1.3967 BFGS: 9 16:20:44 -0.275388 1.1663 BFGS: 10 16:20:44 -2.085963 0.9673 BFGS: 11 16:20:44 -3.485838 0.7930 BFGS: 12 16:20:44 -4.522073 0.6384 BFGS: 13 16:20:44 -5.234646 0.5007 BFGS: 14 16:20:44 -5.662020 0.3807 BFGS: 15 16:20:44 -5.852400 0.2824 BFGS: 16 16:20:44 -5.897974 0.2823 BFGS: 17 16:20:44 -5.967277 0.3176 BFGS: 18 16:20:44 -6.091913 0.3156 BFGS: 19 16:20:44 -6.231164 0.2713 BFGS: 20 16:20:44 -6.375703 0.2479 BFGS: 21 16:20:44 -6.511145 0.2438 BFGS: 22 16:20:44 -6.624253 0.2486 BFGS: 23 16:20:44 -6.707756 0.2546 BFGS: 24 16:20:44 -6.764544 0.3174 BFGS: 25 16:20:45 -6.819629 0.3777 BFGS: 26 16:20:45 -6.937891 0.4308 BFGS: 27 16:20:45 -7.067387 0.4395 BFGS: 28 16:20:45 -7.201044 0.4219 BFGS: 29 16:20:45 -7.332769 0.3915 BFGS: 30 16:20:45 -7.460093 0.3554 BFGS: 31 16:20:45 -7.582175 0.3236 BFGS: 32 16:20:45 -7.698408 0.3270 BFGS: 33 16:20:45 -7.808013 0.3267 BFGS: 34 16:20:45 -7.910067 0.3224 BFGS: 35 16:20:45 -8.003648 0.3178 BFGS: 36 16:20:45 -8.088106 0.3105 BFGS: 37 16:20:45 -8.164004 0.2998 BFGS: 38 16:20:45 -8.235592 0.2905 BFGS: 39 16:20:45 -8.316396 0.2939 BFGS: 40 16:20:45 -8.429616 0.3049 BFGS: 41 16:20:45 -8.587481 0.3170 BFGS: 42 16:20:45 -8.740407 0.2898 BFGS: 43 16:20:45 -8.871608 0.2991 BFGS: 44 16:20:45 -8.924069 0.3027 BFGS: 45 16:20:45 -8.947695 0.3024 BFGS: 46 16:20:45 -8.977745 0.3006 BFGS: 47 16:20:45 -9.013857 0.2983 BFGS: 48 16:20:45 -9.061123 0.2976 BFGS: 49 16:20:45 -9.115037 0.2984 BFGS: 50 16:20:45 -9.173186 0.2998 BFGS: 51 16:20:45 -9.234054 0.3011 BFGS: 52 16:20:45 -9.296767 0.3019 BFGS: 53 16:20:45 -9.360591 0.3022 BFGS: 54 16:20:45 -9.424869 0.3018 BFGS: 55 16:20:45 -9.488983 0.3006 BFGS: 56 16:20:45 -9.552354 0.2985 BFGS: 57 16:20:45 -9.614444 0.2962 BFGS: 58 16:20:45 -9.674761 0.2978 BFGS: 59 16:20:46 -9.732866 0.2990 BFGS: 60 16:20:46 -9.788371 0.2999 BFGS: 61 16:20:46 -9.840948 0.3004 BFGS: 62 16:20:46 -9.890325 0.3006 BFGS: 63 16:20:46 -9.936292 0.3005 BFGS: 64 16:20:46 -9.978711 0.3001 BFGS: 65 16:20:46 -10.017523 0.2995 BFGS: 66 16:20:46 -10.052768 0.2987 BFGS: 67 16:20:46 -10.084602 0.2977 BFGS: 68 16:20:46 -10.113329 0.2966 BFGS: 69 16:20:46 -10.139429 0.2956 BFGS: 70 16:20:46 -10.163585 0.2946 BFGS: 71 16:20:46 -10.186675 0.2939 BFGS: 72 16:20:46 -10.209581 0.2934 BFGS: 73 16:20:46 -10.233176 0.2933 BFGS: 74 16:20:46 -10.258276 0.2936 BFGS: 75 16:20:46 -10.285409 0.2942 BFGS: 76 16:20:46 -10.314821 0.2951 BFGS: 77 16:20:46 -10.346545 0.2962 BFGS: 78 16:20:46 -10.380473 0.2974 BFGS: 79 16:20:46 -10.416411 0.2986 BFGS: 80 16:20:46 -10.454122 0.2998 BFGS: 81 16:20:46 -10.493347 0.3009 BFGS: 82 16:20:46 -10.533819 0.3018 BFGS: 83 16:20:46 -10.575272 0.3025 BFGS: 84 16:20:46 -10.617447 0.3030 BFGS: 85 16:20:46 -10.660096 0.3032 BFGS: 86 16:20:46 -10.702983 0.3031 BFGS: 87 16:20:46 -10.745889 0.3026 BFGS: 88 16:20:46 -10.788616 0.3018 BFGS: 89 16:20:46 -10.830983 0.3007 BFGS: 90 16:20:46 -10.872831 0.2992 BFGS: 91 16:20:46 -10.914023 0.2973 BFGS: 92 16:20:46 -10.954442 0.2950 BFGS: 93 16:20:46 -10.993993 0.2924 BFGS: 94 16:20:47 -11.032599 0.2895 BFGS: 95 16:20:47 -11.070204 0.2862 BFGS: 96 16:20:47 -11.106773 0.2826 BFGS: 97 16:20:47 -11.142289 0.2786 BFGS: 98 16:20:47 -11.176753 0.2744 BFGS: 99 16:20:47 -11.210189 0.2699 BFGS: 100 16:20:47 -11.242639 0.2652 BFGS: 101 16:20:47 -11.274167 0.2602 BFGS: 102 16:20:47 -11.304856 0.2550 BFGS: 103 16:20:47 -11.334812 0.2496 BFGS: 104 16:20:47 -11.364158 0.2441 BFGS: 105 16:20:47 -11.393032 0.2383 BFGS: 106 16:20:47 -11.421589 0.2325 BFGS: 107 16:20:47 -11.449990 0.2265 BFGS: 108 16:20:47 -11.478400 0.2203 BFGS: 109 16:20:47 -11.506980 0.2141 BFGS: 110 16:20:47 -11.535881 0.2077 BFGS: 111 16:20:47 -11.565242 0.2043 BFGS: 112 16:20:47 -11.595179 0.2174 BFGS: 113 16:20:47 -11.625791 0.2290 BFGS: 114 16:20:47 -11.657153 0.2390 BFGS: 115 16:20:47 -11.689327 0.2468 BFGS: 116 16:20:47 -11.722363 0.2522 BFGS: 117 16:20:47 -11.756321 0.2545 BFGS: 118 16:20:47 -11.791292 0.2531 BFGS: 119 16:20:47 -11.827450 0.2471 BFGS: 120 16:20:47 -11.865176 0.2347 BFGS: 121 16:20:47 -11.905375 0.2126 BFGS: 122 16:20:47 -11.950495 0.1753 BFGS: 123 16:20:47 -11.986419 0.1979 BFGS: 124 16:20:47 -12.025449 0.2141 BFGS: 125 16:20:47 -12.053364 0.1954 BFGS: 126 16:20:48 -12.072021 0.1648 BFGS: 127 16:20:48 -12.097968 0.1664 BFGS: 128 16:20:48 -12.114864 0.1730 BFGS: 129 16:20:48 -12.131549 0.1785 BFGS: 130 16:20:48 -12.148188 0.1835 BFGS: 131 16:20:48 -12.165128 0.1874 BFGS: 132 16:20:48 -12.181380 0.1908 BFGS: 133 16:20:48 -12.196970 0.1926 BFGS: 134 16:20:48 -12.210305 0.1940 BFGS: 135 16:20:48 -12.221296 0.1922 BFGS: 136 16:20:48 -12.227031 0.1905 BFGS: 137 16:20:48 -12.230522 0.1836 BFGS: 138 16:20:48 -12.237523 0.1746 BFGS: 139 16:20:48 -12.245222 0.1651 BFGS: 140 16:20:48 -12.253806 0.1564 BFGS: 141 16:20:48 -12.263059 0.1485 BFGS: 142 16:20:48 -12.272872 0.1416 BFGS: 143 16:20:48 -12.283064 0.1360 BFGS: 144 16:20:48 -12.293327 0.1321 BFGS: 145 16:20:48 -12.303078 0.1306 BFGS: 146 16:20:48 -12.309203 0.1327 BFGS: 147 16:20:48 -12.313034 0.1372 BFGS: 148 16:20:48 -12.316519 0.1431 BFGS: 149 16:20:48 -12.320541 0.1495 BFGS: 150 16:20:49 -12.325776 0.1554 BFGS: 151 16:20:49 -12.332944 0.1598 BFGS: 152 16:20:49 -12.342736 0.1616 BFGS: 153 16:20:49 -12.354567 0.1601 BFGS: 154 16:20:49 -12.364283 0.1569 BFGS: 155 16:20:49 -12.373153 0.1529 BFGS: 156 16:20:49 -12.381553 0.1484 BFGS: 157 16:20:49 -12.389623 0.1436 BFGS: 158 16:20:49 -12.397417 0.1386 BFGS: 159 16:20:49 -12.404958 0.1334 BFGS: 160 16:20:49 -12.412255 0.1281 BFGS: 161 16:20:49 -12.419311 0.1228 BFGS: 162 16:20:49 -12.426127 0.1174 BFGS: 163 16:20:49 -12.432706 0.1119 BFGS: 164 16:20:49 -12.439049 0.1065 BFGS: 165 16:20:50 -12.445160 0.1010 BFGS: 166 16:20:50 -12.451045 0.0955 BFGS: 167 16:20:50 -12.456711 0.0901 BFGS: 168 16:20:50 -12.462165 0.0855 BFGS: 169 16:20:50 -12.467416 0.0866 BFGS: 170 16:20:50 -12.472473 0.0877 BFGS: 171 16:20:50 -12.477346 0.0886 BFGS: 172 16:20:50 -12.482048 0.0895 BFGS: 173 16:20:50 -12.486590 0.0902 BFGS: 174 16:20:50 -12.490984 0.0908 BFGS: 175 16:20:50 -12.495242 0.0913 BFGS: 176 16:20:50 -12.499377 0.0916 BFGS: 177 16:20:50 -12.503404 0.0919 BFGS: 178 16:20:50 -12.507334 0.0920 BFGS: 179 16:20:50 -12.511181 0.0921 BFGS: 180 16:20:50 -12.514960 0.0920 BFGS: 181 16:20:50 -12.518681 0.0918 BFGS: 182 16:20:50 -12.522361 0.0914 BFGS: 183 16:20:50 -12.526010 0.0909 BFGS: 184 16:20:50 -12.529643 0.0903 BFGS: 185 16:20:51 -12.533271 0.0895 BFGS: 186 16:20:51 -12.536908 0.0886 BFGS: 187 16:20:51 -12.540566 0.0875 BFGS: 188 16:20:51 -12.544257 0.0863 BFGS: 189 16:20:51 -12.547992 0.0848 BFGS: 190 16:20:51 -12.551783 0.0832 BFGS: 191 16:20:51 -12.555643 0.0814 BFGS: 192 16:20:51 -12.559580 0.0822 BFGS: 193 16:20:51 -12.563608 0.0835 BFGS: 194 16:20:51 -12.567736 0.0848 BFGS: 195 16:20:51 -12.571976 0.0859 BFGS: 196 16:20:51 -12.576340 0.0870 BFGS: 197 16:20:51 -12.580838 0.0880 BFGS: 198 16:20:51 -12.585485 0.0889 BFGS: 199 16:20:51 -12.590295 0.0896 BFGS: 200 16:20:51 -12.595288 0.0901 BFGS: 201 16:20:51 -12.600493 0.0903 BFGS: 202 16:20:51 -12.605961 0.0900 BFGS: 203 16:20:51 -12.611140 0.0889 BFGS: 204 16:20:51 -12.615259 0.0865 BFGS: 205 16:20:51 -12.618832 0.0824 BFGS: 206 16:20:51 -12.621305 0.0791 BFGS: 207 16:20:51 -12.623366 0.0766 BFGS: 208 16:20:51 -12.625274 0.0743 BFGS: 209 16:20:51 -12.627069 0.0721 BFGS: 210 16:20:51 -12.628777 0.0697 BFGS: 211 16:20:51 -12.630443 0.0672 BFGS: 212 16:20:52 -12.632155 0.0642 BFGS: 213 16:20:52 -12.634114 0.0605 BFGS: 214 16:20:52 -12.636918 0.0546 BFGS: 215 16:20:52 -12.640205 0.0492 BFGS: 216 16:20:52 -12.643516 0.0461 BFGS: 217 16:20:52 -12.645696 0.0451 BFGS: 218 16:20:52 -12.647487 0.0448 BFGS: 219 16:20:52 -12.649017 0.0447 BFGS: 220 16:20:52 -12.650324 0.0447 BFGS: 221 16:20:52 -12.651424 0.0448 BFGS: 222 16:20:52 -12.652328 0.0449 BFGS: 223 16:20:52 -12.653046 0.0449 BFGS: 224 16:20:52 -12.653593 0.0450 BFGS: 225 16:20:52 -12.653993 0.0450 BFGS: 226 16:20:52 -12.654293 0.0450 BFGS: 227 16:20:52 -12.654595 0.0448 BFGS: 228 16:20:52 -12.655108 0.0444 BFGS: 229 16:20:52 -12.656020 0.0438 BFGS: 230 16:20:52 -12.657615 0.0427 BFGS: 231 16:20:52 -12.660195 0.0409 BFGS: 232 16:20:52 -12.662322 0.0391 BFGS: 233 16:20:52 -12.662996 0.0387 BFGS: 234 16:20:52 -12.663387 0.0386 BFGS: 235 16:20:52 -12.663659 0.0385 BFGS: 236 16:20:52 -12.663894 0.0384 BFGS: 237 16:20:52 -12.664417 0.0380 BFGS: 238 16:20:52 -12.665592 0.0365 BFGS: 239 16:20:52 -12.668236 0.0323 BFGS: 240 16:20:52 -12.670124 0.0291 BFGS: 241 16:20:52 -12.671826 0.0264 BFGS: 242 16:20:52 -12.673399 0.0238 BFGS: 243 16:20:52 -12.674835 0.0221 BFGS: 244 16:20:52 -12.676119 0.0221 BFGS: 245 16:20:52 -12.677245 0.0221 BFGS: 246 16:20:52 -12.678209 0.0232 BFGS: 247 16:20:52 -12.679012 0.0244 BFGS: 248 16:20:53 -12.679681 0.0257 BFGS: 249 16:20:53 -12.680244 0.0270 BFGS: 250 16:20:53 -12.680740 0.0282 BFGS: 251 16:20:53 -12.681216 0.0293 BFGS: 252 16:20:53 -12.681721 0.0303 BFGS: 253 16:20:53 -12.682296 0.0309 BFGS: 254 16:20:53 -12.682970 0.0313 BFGS: 255 16:20:53 -12.683756 0.0314 BFGS: 256 16:20:53 -12.684660 0.0313 BFGS: 257 16:20:53 -12.685680 0.0307 BFGS: 258 16:20:53 -12.686816 0.0299 BFGS: 259 16:20:53 -12.688061 0.0298 BFGS: 260 16:20:53 -12.689412 0.0317 BFGS: 261 16:20:53 -12.690859 0.0333 BFGS: 262 16:20:53 -12.692391 0.0347 BFGS: 263 16:20:53 -12.693981 0.0355 BFGS: 264 16:20:53 -12.695550 0.0354 BFGS: 265 16:20:53 -12.696456 0.0334 BFGS: 266 16:20:53 -12.696661 0.0316 BFGS: 267 16:20:53 -12.696948 0.0285 BFGS: 268 16:20:53 -12.697163 0.0264 BFGS: 269 16:20:53 -12.697547 0.0239 BFGS: 270 16:20:53 -12.698451 0.0199 BFGS: 271 16:20:53 -12.700438 0.0152 BFGS: 272 16:20:53 -12.702039 0.0174 BFGS: 273 16:20:53 -12.703269 0.0186 BFGS: 274 16:20:53 -12.704361 0.0193 BFGS: 275 16:20:53 -12.705354 0.0197 BFGS: 276 16:20:53 -12.706248 0.0198 BFGS: 277 16:20:53 -12.707025 0.0195 BFGS: 278 16:20:53 -12.707662 0.0194 BFGS: 279 16:20:53 -12.708131 0.0199 BFGS: 280 16:20:53 -12.708376 0.0211 BFGS: 281 16:20:54 -12.708729 0.0218 BFGS: 282 16:20:54 -12.709351 0.0217 BFGS: 283 16:20:54 -12.710151 0.0206 BFGS: 284 16:20:54 -12.711097 0.0188 BFGS: 285 16:20:54 -12.711872 0.0178 BFGS: 286 16:20:54 -12.712256 0.0181 BFGS: 287 16:20:54 -12.712360 0.0190 BFGS: 288 16:20:54 -12.712389 0.0196 BFGS: 289 16:20:54 -12.712415 0.0199 BFGS: 290 16:20:54 -12.712468 0.0202 BFGS: 291 16:20:54 -12.712583 0.0201 BFGS: 292 16:20:54 -12.712819 0.0189 BFGS: 293 16:20:54 -12.713189 0.0157 BFGS: 294 16:20:54 -12.713541 0.0117 BFGS: 295 16:20:54 -12.713700 0.0098 BFGS: 296 16:20:54 -12.713739 0.0097 BFGS: 297 16:20:54 -12.713760 0.0098 BFGS: 298 16:20:54 -12.713810 0.0099 BFGS: 299 16:20:54 -12.713918 0.0098 BFGS: 300 16:20:54 -12.714151 0.0090 BFGS: 301 16:20:54 -12.714531 0.0069 BFGS: 302 16:20:54 -12.714918 0.0035 BFGS: 303 16:20:54 -12.715097 0.0016 BFGS: 304 16:20:54 -12.715130 0.0006 BFGS: 305 16:20:54 -12.715133 0.0003 BFGS: 306 16:20:54 -12.715133 0.0001 BFGS: 307 16:20:54 -12.715133 0.0000 BFGS: 308 16:20:54 -12.715133 0.0000 BFGS: 309 16:20:54 -12.715133 0.0000 BFGS: 310 16:20:54 -12.715133 0.0000 BFGS: 311 16:20:54 -12.715133 0.0000 BFGS: 312 16:20:54 -12.715133 0.0000 BFGS: 313 16:20:54 -12.715133 0.0000 BFGS: 314 16:20:54 -12.715133 0.0000 Minimization converged after 314 steps. Maximum force component: 4.680627020735643e-09 eV/Angstrom Maximum stress component: 1.195796019733666e-10 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', 'S', 'S', 'S', 'S'] basis = [[0.35612532 0.94447751 0.82095995] [0.64387468 0.94447751 0.67904005] [0.85612532 0.44447751 0.82095995] [0.14387468 0.44447751 0.67904005] [0.64387468 0.05552249 0.17904005] [0.35612532 0.05552249 0.32095995] [0.14387468 0.55552249 0.17904005] [0.85612532 0.55552249 0.32095995] [0.47866955 0.86493041 0.44779814] [0.52133045 0.86493041 0.05220186] [0.97866955 0.36493041 0.44779814] [0.02133045 0.36493041 0.05220186] [0.52133045 0.13506959 0.55220186] [0.47866955 0.13506959 0.94779814] [0.02133045 0.63506959 0.55220186] [0.97866955 0.63506959 0.94779814] [0.23293096 0.72596108 0.6892051 ] [0.76706904 0.72596108 0.8107949 ] [0.73293096 0.22596108 0.6892051 ] [0.26706904 0.22596108 0.8107949 ] [0.76706904 0.27403892 0.3107949 ] [0.23293096 0.27403892 0.1892051 ] [0.26706904 0.77403892 0.3107949 ] [0.73293096 0.77403892 0.1892051 ] [0.88094235 0.18739086 0.92368425] [0.11905765 0.18739086 0.57631575] [0.38094235 0.68739086 0.92368425] [0.61905765 0.68739086 0.57631575] [0.11905765 0.81260914 0.07631575] [0.88094235 0.81260914 0.42368425] [0.61905765 0.31260914 0.07631575] [0.38094235 0.31260914 0.42368425] [0.89883337 0.98847857 0.68052364] [0.10116663 0.98847857 0.81947636] [0.39883337 0.48847857 0.68052364] [0.60116663 0.48847857 0.81947636] [0.10116663 0.01152143 0.31947636] [0.89883337 0.01152143 0.18052364] [0.60116663 0.51152143 0.31947636] [0.39883337 0.51152143 0.18052364]] cellpar = Cell([[11.814082589073394, 4.660509454663346e-18, 0.9786310542360346], [6.27372213525372e-18, 11.210865395361036, -5.486262002614153e-17], [2.80068051202717, -4.521792501593413e-17, 8.328684579004651]]) forces = [[-4.03834152e-09 -1.80939814e-09 -1.14736303e-09] [ 4.03834152e-09 -1.80939814e-09 1.14736303e-09] [-4.03834152e-09 -1.80939814e-09 -1.14736303e-09] [ 4.03834152e-09 -1.80939814e-09 1.14736303e-09] [ 4.03834152e-09 1.80939814e-09 1.14736303e-09] [-4.03834152e-09 1.80939814e-09 -1.14736303e-09] [ 4.03834152e-09 1.80939814e-09 1.14736303e-09] [-4.03834152e-09 1.80939814e-09 -1.14736303e-09] [-1.24877170e-10 3.29375922e-09 3.94896546e-09] [ 1.24877170e-10 3.29375922e-09 -3.94896546e-09] [-1.24877170e-10 3.29375922e-09 3.94896546e-09] [ 1.24877170e-10 3.29375922e-09 -3.94896546e-09] [ 1.24877170e-10 -3.29375922e-09 -3.94896546e-09] [-1.24877170e-10 -3.29375922e-09 3.94896546e-09] [ 1.24877170e-10 -3.29375922e-09 -3.94896546e-09] [-1.24877170e-10 -3.29375922e-09 3.94896546e-09] [ 2.28562469e-09 -5.48993209e-10 -1.48651302e-09] [-2.28562469e-09 -5.48993209e-10 1.48651302e-09] [ 2.28562469e-09 -5.48993209e-10 -1.48651302e-09] [-2.28562469e-09 -5.48993209e-10 1.48651302e-09] [-2.28562469e-09 5.48993209e-10 1.48651302e-09] [ 2.28562469e-09 5.48993209e-10 -1.48651302e-09] [-2.28562469e-09 5.48993209e-10 1.48651302e-09] [ 2.28562469e-09 5.48993209e-10 -1.48651302e-09] [-8.94312918e-10 -9.92084361e-10 -4.68062702e-09] [ 8.94312918e-10 -9.92084361e-10 4.68062702e-09] [-8.94312918e-10 -9.92084361e-10 -4.68062702e-09] [ 8.94312918e-10 -9.92084361e-10 4.68062702e-09] [ 8.94312918e-10 9.92084361e-10 4.68062702e-09] [-8.94312918e-10 9.92084361e-10 -4.68062702e-09] [ 8.94312918e-10 9.92084361e-10 4.68062702e-09] [-8.94312918e-10 9.92084361e-10 -4.68062702e-09] [-1.63933290e-09 1.27896714e-09 -5.08227789e-10] [ 1.63933290e-09 1.27896714e-09 5.08227789e-10] [-1.63933290e-09 1.27896714e-09 -5.08227789e-10] [ 1.63933290e-09 1.27896714e-09 5.08227789e-10] [ 1.63933290e-09 -1.27896714e-09 5.08227789e-10] [-1.63933290e-09 -1.27896714e-09 -5.08227789e-10] [ 1.63933290e-09 -1.27896714e-09 5.08227789e-10] [-1.63933290e-09 -1.27896714e-09 -5.08227789e-10]] stress = [ 1.59671430e-11 6.52452274e-11 7.55287762e-11 -7.93232126e-29 1.19579602e-10 1.27607529e-29] energy per atom = -0.31787833620508377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0