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_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== 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 16:20:42 104.044157 4.5110 BFGS: 1 16:20:42 95.972268 4.1319 BFGS: 2 16:20:42 88.722050 3.7668 BFGS: 3 16:20:42 82.204979 3.4147 BFGS: 4 16:20:42 76.354391 3.1746 BFGS: 5 16:20:42 71.348972 3.0720 BFGS: 6 16:20:42 67.128606 2.9916 BFGS: 7 16:20:42 63.538487 2.9225 BFGS: 8 16:20:42 60.459468 2.8627 BFGS: 9 16:20:42 57.808233 2.8173 BFGS: 10 16:20:42 55.523126 2.7837 BFGS: 11 16:20:42 53.549519 2.7563 BFGS: 12 16:20:42 51.838788 2.7319 BFGS: 13 16:20:42 50.349512 2.7092 BFGS: 14 16:20:42 49.046517 2.6877 BFGS: 15 16:20:42 47.900333 2.6671 BFGS: 16 16:20:42 46.886483 2.6474 BFGS: 17 16:20:42 45.984601 2.6284 BFGS: 18 16:20:42 45.177577 2.6101 BFGS: 19 16:20:42 44.450803 2.5923 BFGS: 20 16:20:42 43.791559 2.5750 BFGS: 21 16:20:42 43.188574 2.5583 BFGS: 22 16:20:42 42.631906 2.5419 BFGS: 23 16:20:42 42.113302 2.5259 BFGS: 24 16:20:43 41.626672 2.5100 BFGS: 25 16:20:43 41.167478 2.4942 BFGS: 26 16:20:43 40.731946 2.4784 BFGS: 27 16:20:43 40.316862 2.4627 BFGS: 28 16:20:43 39.919489 2.4470 BFGS: 29 16:20:43 39.537488 2.4313 BFGS: 30 16:20:43 39.168865 2.4156 BFGS: 31 16:20:43 38.811913 2.3998 BFGS: 32 16:20:43 38.465171 2.3839 BFGS: 33 16:20:43 38.127389 2.3680 BFGS: 34 16:20:43 37.797501 2.3521 BFGS: 35 16:20:43 37.474621 2.3363 BFGS: 36 16:20:43 37.158020 2.3208 BFGS: 37 16:20:43 36.847085 2.3056 BFGS: 38 16:20:43 36.541280 2.2907 BFGS: 39 16:20:43 36.240124 2.2759 BFGS: 40 16:20:43 35.943179 2.2611 BFGS: 41 16:20:43 35.650054 2.2464 BFGS: 42 16:20:43 35.360398 2.2316 BFGS: 43 16:20:43 35.073905 2.2167 BFGS: 44 16:20:43 34.790307 2.2017 BFGS: 45 16:20:43 34.509377 2.1866 BFGS: 46 16:20:44 34.230919 2.1714 BFGS: 47 16:20:44 33.954769 2.1561 BFGS: 48 16:20:44 33.680789 2.1406 BFGS: 49 16:20:44 33.408867 2.1251 BFGS: 50 16:20:44 33.138908 2.1095 BFGS: 51 16:20:44 32.870836 2.0939 BFGS: 52 16:20:44 32.604591 2.0783 BFGS: 53 16:20:44 32.340122 2.0627 BFGS: 54 16:20:44 32.077391 2.0471 BFGS: 55 16:20:44 31.816366 2.0316 BFGS: 56 16:20:44 31.557020 2.0162 BFGS: 57 16:20:44 31.299329 2.0008 BFGS: 58 16:20:44 31.043270 1.9856 BFGS: 59 16:20:44 30.788821 1.9706 BFGS: 60 16:20:44 30.535952 1.9558 BFGS: 61 16:20:44 30.284632 1.9411 BFGS: 62 16:20:44 30.034820 1.9267 BFGS: 63 16:20:44 29.786467 1.9124 BFGS: 64 16:20:44 29.539516 1.8984 BFGS: 65 16:20:44 29.293900 1.8845 BFGS: 66 16:20:44 29.049550 1.8709 BFGS: 67 16:20:44 28.806402 1.8573 BFGS: 68 16:20:44 28.564402 1.8438 BFGS: 69 16:20:44 28.323517 1.8303 BFGS: 70 16:20:44 28.083729 1.8168 BFGS: 71 16:20:44 27.845025 1.8033 BFGS: 72 16:20:44 27.607395 1.7899 BFGS: 73 16:20:44 27.370827 1.7765 BFGS: 74 16:20:44 27.135312 1.7631 BFGS: 75 16:20:44 26.900839 1.7498 BFGS: 76 16:20:44 26.667397 1.7365 BFGS: 77 16:20:44 26.434973 1.7232 BFGS: 78 16:20:44 26.203554 1.7100 BFGS: 79 16:20:44 25.973125 1.6968 BFGS: 80 16:20:44 25.743667 1.6836 BFGS: 81 16:20:44 25.515161 1.6705 BFGS: 82 16:20:44 25.287586 1.6575 BFGS: 83 16:20:44 25.060917 1.6445 BFGS: 84 16:20:44 24.835130 1.6314 BFGS: 85 16:20:44 24.610201 1.6184 BFGS: 86 16:20:44 24.386107 1.6055 BFGS: 87 16:20:44 24.162831 1.5924 BFGS: 88 16:20:44 23.940357 1.5794 BFGS: 89 16:20:44 23.718675 1.5663 BFGS: 90 16:20:44 23.497777 1.5532 BFGS: 91 16:20:44 23.277655 1.5400 BFGS: 92 16:20:44 23.058301 1.5267 BFGS: 93 16:20:44 22.839709 1.5134 BFGS: 94 16:20:44 22.621873 1.5011 BFGS: 95 16:20:44 22.404790 1.4943 BFGS: 96 16:20:44 22.188458 1.4875 BFGS: 97 16:20:45 21.972877 1.4807 BFGS: 98 16:20:45 21.758051 1.4740 BFGS: 99 16:20:45 21.543983 1.4672 BFGS: 100 16:20:45 21.330676 1.4605 BFGS: 101 16:20:45 21.118136 1.4538 BFGS: 102 16:20:45 20.906367 1.4470 BFGS: 103 16:20:45 20.695374 1.4402 BFGS: 104 16:20:45 20.485159 1.4335 BFGS: 105 16:20:45 20.275727 1.4267 BFGS: 106 16:20:45 20.067081 1.4198 BFGS: 107 16:20:45 19.859224 1.4130 BFGS: 108 16:20:45 19.652157 1.4061 BFGS: 109 16:20:45 19.445883 1.3992 BFGS: 110 16:20:45 19.240403 1.3923 BFGS: 111 16:20:45 19.035719 1.3853 BFGS: 112 16:20:45 18.831830 1.3783 BFGS: 113 16:20:45 18.628736 1.3713 BFGS: 114 16:20:45 18.426438 1.3642 BFGS: 115 16:20:45 18.224934 1.3571 BFGS: 116 16:20:45 18.024221 1.3499 BFGS: 117 16:20:45 17.824299 1.3427 BFGS: 118 16:20:45 17.625165 1.3354 BFGS: 119 16:20:45 17.426815 1.3280 BFGS: 120 16:20:45 17.229246 1.3206 BFGS: 121 16:20:45 17.032455 1.3132 BFGS: 122 16:20:45 16.836437 1.3057 BFGS: 123 16:20:45 16.641678 1.2981 BFGS: 124 16:20:45 16.448281 1.2905 BFGS: 125 16:20:45 16.256240 1.2829 BFGS: 126 16:20:45 16.065546 1.2753 BFGS: 127 16:20:45 15.876195 1.2677 BFGS: 128 16:20:45 15.688179 1.2600 BFGS: 129 16:20:45 15.501496 1.2523 BFGS: 130 16:20:45 15.316142 1.2447 BFGS: 131 16:20:45 15.132119 1.2370 BFGS: 132 16:20:45 14.949428 1.2294 BFGS: 133 16:20:45 14.768077 1.2218 BFGS: 134 16:20:45 14.588074 1.2143 BFGS: 135 16:20:45 14.409432 1.2068 BFGS: 136 16:20:45 14.232166 1.1994 BFGS: 137 16:20:45 14.056297 1.1921 BFGS: 138 16:20:45 13.881845 1.1849 BFGS: 139 16:20:45 13.708831 1.1778 BFGS: 140 16:20:45 13.537277 1.1708 BFGS: 141 16:20:45 13.367201 1.1639 BFGS: 142 16:20:46 13.198616 1.1571 BFGS: 143 16:20:46 13.031529 1.1503 BFGS: 144 16:20:46 12.865936 1.1435 BFGS: 145 16:20:46 12.701828 1.1367 BFGS: 146 16:20:46 12.539190 1.1300 BFGS: 147 16:20:46 12.378005 1.1233 BFGS: 148 16:20:46 12.218259 1.1165 BFGS: 149 16:20:46 12.059933 1.1098 BFGS: 150 16:20:46 11.903013 1.1031 BFGS: 151 16:20:46 11.747479 1.0964 BFGS: 152 16:20:46 11.593313 1.0898 BFGS: 153 16:20:46 11.440497 1.0831 BFGS: 154 16:20:46 11.289010 1.0764 BFGS: 155 16:20:46 11.138831 1.0698 BFGS: 156 16:20:46 10.989939 1.0632 BFGS: 157 16:20:46 10.842310 1.0566 BFGS: 158 16:20:46 10.695921 1.0500 BFGS: 159 16:20:46 10.550747 1.0435 BFGS: 160 16:20:46 10.406763 1.0370 BFGS: 161 16:20:46 10.263942 1.0305 BFGS: 162 16:20:46 10.122258 1.0240 BFGS: 163 16:20:46 9.981683 1.0176 BFGS: 164 16:20:46 9.842191 1.0111 BFGS: 165 16:20:46 9.703755 1.0047 BFGS: 166 16:20:46 9.566348 0.9984 BFGS: 167 16:20:46 9.429946 0.9920 BFGS: 168 16:20:46 9.294527 0.9857 BFGS: 169 16:20:46 9.160068 0.9794 BFGS: 170 16:20:46 9.026552 0.9731 BFGS: 171 16:20:46 8.893963 0.9668 BFGS: 172 16:20:46 8.762289 0.9605 BFGS: 173 16:20:46 8.631519 0.9542 BFGS: 174 16:20:46 8.501647 0.9479 BFGS: 175 16:20:46 8.372670 0.9416 BFGS: 176 16:20:46 8.244590 0.9354 BFGS: 177 16:20:46 8.117409 0.9291 BFGS: 178 16:20:46 7.991136 0.9228 BFGS: 179 16:20:46 7.865778 0.9165 BFGS: 180 16:20:46 7.741348 0.9103 BFGS: 181 16:20:46 7.617857 0.9040 BFGS: 182 16:20:46 7.495321 0.8977 BFGS: 183 16:20:46 7.373755 0.8914 BFGS: 184 16:20:46 7.253176 0.8851 BFGS: 185 16:20:47 7.133603 0.8788 BFGS: 186 16:20:47 7.015055 0.8725 BFGS: 187 16:20:47 6.897552 0.8662 BFGS: 188 16:20:47 6.781113 0.8599 BFGS: 189 16:20:47 6.665758 0.8535 BFGS: 190 16:20:47 6.551510 0.8472 BFGS: 191 16:20:47 6.438387 0.8409 BFGS: 192 16:20:47 6.326410 0.8345 BFGS: 193 16:20:47 6.215600 0.8282 BFGS: 194 16:20:47 6.105975 0.8218 BFGS: 195 16:20:47 5.997554 0.8155 BFGS: 196 16:20:47 5.890353 0.8091 BFGS: 197 16:20:47 5.784389 0.8028 BFGS: 198 16:20:47 5.679676 0.7964 BFGS: 199 16:20:47 5.576225 0.7900 BFGS: 200 16:20:47 5.474047 0.7837 BFGS: 201 16:20:47 5.373149 0.7774 BFGS: 202 16:20:47 5.273536 0.7710 BFGS: 203 16:20:47 5.175211 0.7647 BFGS: 204 16:20:47 5.078174 0.7585 BFGS: 205 16:20:47 4.982422 0.7522 BFGS: 206 16:20:47 4.887952 0.7460 BFGS: 207 16:20:47 4.794757 0.7397 BFGS: 208 16:20:47 4.702829 0.7336 BFGS: 209 16:20:47 4.612157 0.7274 BFGS: 210 16:20:47 4.522731 0.7214 BFGS: 211 16:20:47 4.434539 0.7153 BFGS: 212 16:20:47 4.347568 0.7093 BFGS: 213 16:20:47 4.261806 0.7034 BFGS: 214 16:20:47 4.177240 0.6975 BFGS: 215 16:20:47 4.093863 0.6916 BFGS: 216 16:20:47 4.011668 0.6858 BFGS: 217 16:20:47 3.930657 0.6800 BFGS: 218 16:20:47 3.850835 0.6742 BFGS: 219 16:20:47 3.772213 0.6684 BFGS: 220 16:20:47 3.694799 0.6626 BFGS: 221 16:20:47 3.618601 0.6568 BFGS: 222 16:20:47 3.543625 0.6510 BFGS: 223 16:20:47 3.469874 0.6452 BFGS: 224 16:20:47 3.397350 0.6394 BFGS: 225 16:20:47 3.326053 0.6336 BFGS: 226 16:20:47 3.255980 0.6278 BFGS: 227 16:20:47 3.187126 0.6221 BFGS: 228 16:20:47 3.119485 0.6163 BFGS: 229 16:20:47 3.053048 0.6105 BFGS: 230 16:20:47 2.987806 0.6047 BFGS: 231 16:20:48 2.923747 0.5989 BFGS: 232 16:20:48 2.860859 0.5930 BFGS: 233 16:20:48 2.799128 0.5872 BFGS: 234 16:20:48 2.738540 0.5813 BFGS: 235 16:20:48 2.679082 0.5755 BFGS: 236 16:20:48 2.620738 0.5695 BFGS: 237 16:20:48 2.563494 0.5636 BFGS: 238 16:20:48 2.507337 0.5576 BFGS: 239 16:20:48 2.452254 0.5516 BFGS: 240 16:20:48 2.398233 0.5455 BFGS: 241 16:20:48 2.345266 0.5393 BFGS: 242 16:20:48 2.293347 0.5331 BFGS: 243 16:20:48 2.242477 0.5268 BFGS: 244 16:20:48 2.192656 0.5205 BFGS: 245 16:20:48 2.143889 0.5140 BFGS: 246 16:20:48 2.096180 0.5075 BFGS: 247 16:20:48 2.049534 0.5009 BFGS: 248 16:20:48 2.003953 0.4943 BFGS: 249 16:20:48 1.959442 0.4875 BFGS: 250 16:20:48 1.916000 0.4807 BFGS: 251 16:20:48 1.873626 0.4738 BFGS: 252 16:20:48 1.832316 0.4668 BFGS: 253 16:20:48 1.792064 0.4597 BFGS: 254 16:20:48 1.752860 0.4526 BFGS: 255 16:20:48 1.714691 0.4455 BFGS: 256 16:20:48 1.677542 0.4382 BFGS: 257 16:20:48 1.641394 0.4309 BFGS: 258 16:20:48 1.606230 0.4236 BFGS: 259 16:20:48 1.572027 0.4162 BFGS: 260 16:20:48 1.538763 0.4088 BFGS: 261 16:20:48 1.506415 0.4013 BFGS: 262 16:20:48 1.474955 0.3939 BFGS: 263 16:20:48 1.444357 0.3864 BFGS: 264 16:20:48 1.414591 0.3789 BFGS: 265 16:20:48 1.385628 0.3715 BFGS: 266 16:20:48 1.357436 0.3641 BFGS: 267 16:20:48 1.329983 0.3568 BFGS: 268 16:20:48 1.303237 0.3496 BFGS: 269 16:20:48 1.277165 0.3424 BFGS: 270 16:20:48 1.251734 0.3353 BFGS: 271 16:20:48 1.226910 0.3283 BFGS: 272 16:20:48 1.202662 0.3215 BFGS: 273 16:20:48 1.178959 0.3147 BFGS: 274 16:20:48 1.155771 0.3081 BFGS: 275 16:20:48 1.133073 0.3016 BFGS: 276 16:20:48 1.110840 0.2952 BFGS: 277 16:20:48 1.089053 0.2889 BFGS: 278 16:20:48 1.067692 0.2828 BFGS: 279 16:20:48 1.046743 0.2767 BFGS: 280 16:20:48 1.026189 0.2707 BFGS: 281 16:20:48 1.006017 0.2649 BFGS: 282 16:20:48 0.986215 0.2592 BFGS: 283 16:20:48 0.966771 0.2535 BFGS: 284 16:20:48 0.947674 0.2480 BFGS: 285 16:20:48 0.928912 0.2426 BFGS: 286 16:20:48 0.910474 0.2374 BFGS: 287 16:20:48 0.892348 0.2323 BFGS: 288 16:20:48 0.874523 0.2274 BFGS: 289 16:20:48 0.856983 0.2226 BFGS: 290 16:20:48 0.839717 0.2181 BFGS: 291 16:20:48 0.822709 0.2139 BFGS: 292 16:20:49 0.805943 0.2099 BFGS: 293 16:20:49 0.789403 0.2062 BFGS: 294 16:20:49 0.773071 0.2028 BFGS: 295 16:20:49 0.756930 0.1997 BFGS: 296 16:20:49 0.740966 0.1968 BFGS: 297 16:20:49 0.725165 0.1941 BFGS: 298 16:20:49 0.709519 0.1914 BFGS: 299 16:20:49 0.694022 0.1888 BFGS: 300 16:20:49 0.678668 0.1863 BFGS: 301 16:20:49 0.663452 0.1838 BFGS: 302 16:20:49 0.648371 0.1814 BFGS: 303 16:20:49 0.633421 0.1790 BFGS: 304 16:20:49 0.618598 0.1766 BFGS: 305 16:20:49 0.603901 0.1743 BFGS: 306 16:20:49 0.589326 0.1721 BFGS: 307 16:20:49 0.574873 0.1699 BFGS: 308 16:20:49 0.560539 0.1677 BFGS: 309 16:20:49 0.546325 0.1656 BFGS: 310 16:20:49 0.532228 0.1635 BFGS: 311 16:20:49 0.518250 0.1614 BFGS: 312 16:20:49 0.504389 0.1594 BFGS: 313 16:20:49 0.490646 0.1574 BFGS: 314 16:20:49 0.477020 0.1564 BFGS: 315 16:20:49 0.463514 0.1556 BFGS: 316 16:20:49 0.450126 0.1549 BFGS: 317 16:20:49 0.436858 0.1540 BFGS: 318 16:20:49 0.423711 0.1532 BFGS: 319 16:20:49 0.410686 0.1523 BFGS: 320 16:20:49 0.397785 0.1514 BFGS: 321 16:20:49 0.385009 0.1504 BFGS: 322 16:20:49 0.372360 0.1494 BFGS: 323 16:20:49 0.359840 0.1483 BFGS: 324 16:20:49 0.347452 0.1472 BFGS: 325 16:20:49 0.335198 0.1460 BFGS: 326 16:20:49 0.323081 0.1448 BFGS: 327 16:20:49 0.311104 0.1435 BFGS: 328 16:20:49 0.299271 0.1422 BFGS: 329 16:20:49 0.287585 0.1408 BFGS: 330 16:20:49 0.276050 0.1393 BFGS: 331 16:20:49 0.264670 0.1378 BFGS: 332 16:20:49 0.253448 0.1362 BFGS: 333 16:20:49 0.242391 0.1345 BFGS: 334 16:20:49 0.231501 0.1328 BFGS: 335 16:20:49 0.220785 0.1310 BFGS: 336 16:20:49 0.210246 0.1291 BFGS: 337 16:20:49 0.199891 0.1271 BFGS: 338 16:20:49 0.189724 0.1251 BFGS: 339 16:20:49 0.179752 0.1230 BFGS: 340 16:20:49 0.169980 0.1208 BFGS: 341 16:20:49 0.160415 0.1185 BFGS: 342 16:20:49 0.151062 0.1161 BFGS: 343 16:20:49 0.141929 0.1136 BFGS: 344 16:20:49 0.133022 0.1110 BFGS: 345 16:20:49 0.124349 0.1082 BFGS: 346 16:20:49 0.115915 0.1054 BFGS: 347 16:20:49 0.107729 0.1025 BFGS: 348 16:20:49 0.099798 0.0995 BFGS: 349 16:20:49 0.092129 0.0963 BFGS: 350 16:20:49 0.084731 0.0931 BFGS: 351 16:20:49 0.077611 0.0897 BFGS: 352 16:20:49 0.070777 0.0862 BFGS: 353 16:20:49 0.064236 0.0826 BFGS: 354 16:20:49 0.057996 0.0788 BFGS: 355 16:20:49 0.052065 0.0750 BFGS: 356 16:20:49 0.046449 0.0710 BFGS: 357 16:20:49 0.041155 0.0670 BFGS: 358 16:20:49 0.036190 0.0628 BFGS: 359 16:20:49 0.031558 0.0586 BFGS: 360 16:20:49 0.027264 0.0542 BFGS: 361 16:20:49 0.023311 0.0499 BFGS: 362 16:20:50 0.019701 0.0455 BFGS: 363 16:20:50 0.016434 0.0410 BFGS: 364 16:20:50 0.013508 0.0367 BFGS: 365 16:20:50 0.010918 0.0323 BFGS: 366 16:20:50 0.008657 0.0281 BFGS: 367 16:20:50 0.006715 0.0241 BFGS: 368 16:20:50 0.005079 0.0203 BFGS: 369 16:20:50 0.003730 0.0167 BFGS: 370 16:20:50 0.002647 0.0135 BFGS: 371 16:20:50 0.001804 0.0106 BFGS: 372 16:20:50 0.001173 0.0082 BFGS: 373 16:20:50 0.000722 0.0061 BFGS: 374 16:20:50 0.000416 0.0045 BFGS: 375 16:20:50 0.000223 0.0033 BFGS: 376 16:20:50 0.000110 0.0023 BFGS: 377 16:20:50 0.000050 0.0016 BFGS: 378 16:20:50 0.000021 0.0009 BFGS: 379 16:20:50 0.000009 0.0006 BFGS: 380 16:20:50 0.000004 0.0003 BFGS: 381 16:20:50 0.000002 0.0002 BFGS: 382 16:20:50 0.000001 0.0001 BFGS: 383 16:20:50 0.000000 0.0000 BFGS: 384 16:20:50 0.000000 0.0000 BFGS: 385 16:20:50 0.000000 0.0000 BFGS: 386 16:20:50 0.000000 0.0000 BFGS: 387 16:20:50 0.000000 0.0000 BFGS: 388 16:20:50 0.000000 0.0000 BFGS: 389 16:20:50 0.000000 0.0000 BFGS: 390 16:20:50 0.000000 0.0000 BFGS: 391 16:20:50 0.000000 0.0000 BFGS: 392 16:20:50 0.000000 0.0000 BFGS: 393 16:20:50 0.000000 0.0000 BFGS: 394 16:20:50 0.000000 0.0000 Minimization converged after 394 steps. Maximum force component: 5.7249321199990185e-09 eV/Angstrom Maximum stress component: 2.2949867881972206e-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', 'S', 'S', 'S', 'S'] basis = [[0.37763335 0.9496817 0.75600304] [0.62236665 0.9496817 0.74399696] [0.87763335 0.4496817 0.75600304] [0.12236665 0.4496817 0.74399696] [0.62236665 0.0503183 0.24399696] [0.37763335 0.0503183 0.25600304] [0.12236665 0.5503183 0.24399696] [0.87763335 0.5503183 0.25600304] [0.52494194 0.81901569 0.4697032 ] [0.47505806 0.81901569 0.0302968 ] [0.02494194 0.31901569 0.4697032 ] [0.97505806 0.31901569 0.0302968 ] [0.47505806 0.18098431 0.5302968 ] [0.52494194 0.18098431 0.9697032 ] [0.97505806 0.68098431 0.5302968 ] [0.02494194 0.68098431 0.9697032 ] [0.16611229 0.79657218 0.68252822] [0.83388771 0.79657218 0.81747178] [0.66611229 0.29657218 0.68252822] [0.33388771 0.29657218 0.81747178] [0.83388771 0.20342782 0.31747178] [0.16611229 0.20342782 0.18252822] [0.33388771 0.70342782 0.31747178] [0.66611229 0.70342782 0.18252822] [0.7788632 0.12034382 0.93045334] [0.2211368 0.12034382 0.56954666] [0.2788632 0.62034382 0.93045334] [0.7211368 0.62034382 0.56954666] [0.2211368 0.87965618 0.06954666] [0.7788632 0.87965618 0.43045334] [0.7211368 0.37965618 0.06954666] [0.2788632 0.37965618 0.43045334] [0.90453171 0.04413759 0.62013625] [0.09546829 0.04413759 0.87986375] [0.40453171 0.54413759 0.62013625] [0.59546829 0.54413759 0.87986375] [0.09546829 0.95586241 0.37986375] [0.90453171 0.95586241 0.12013625] [0.59546829 0.45586241 0.37986375] [0.40453171 0.45586241 0.12013625]] cellpar = Cell([[19.419948711339224, -8.07089421587341e-18, -0.13515240418167687], [-7.261526436973133e-18, 15.611271662632113, 1.0792593735958147e-16], [3.497970230708537, 8.71052884894608e-17, 13.29936967596677]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.97304854e-10 -5.72493212e-09 -2.62708394e-09] [-8.97304854e-10 -5.72493212e-09 2.62708394e-09] [ 8.97304854e-10 -5.72493212e-09 -2.62708394e-09] [-8.97304854e-10 -5.72493212e-09 2.62708394e-09] [-8.97304854e-10 5.72493212e-09 2.62708394e-09] [ 8.97304854e-10 5.72493212e-09 -2.62708394e-09] [-8.97304854e-10 5.72493212e-09 2.62708394e-09] [ 8.97304854e-10 5.72493212e-09 -2.62708394e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.63792820e-13 -2.29498679e-11 -4.83267296e-12 -2.50489533e-31 1.65064421e-12 6.56165032e-30] energy per atom = 6.088378169999855e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0