element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 09:38:33 -72.539234 0.604001 BFGS: 1 09:38:33 -54.031677 3.034178 BFGS: 2 09:38:33 -54.239425 2.736061 BFGS: 3 09:38:33 -55.374299 1.677387 BFGS: 4 09:38:33 -56.210253 1.738425 BFGS: 5 09:38:33 -57.059596 2.714238 BFGS: 6 09:38:33 -58.294371 4.027850 BFGS: 7 09:38:33 -60.120939 5.053039 BFGS: 8 09:38:33 -62.124018 4.753409 BFGS: 9 09:38:33 -63.475554 3.297337 BFGS: 10 09:38:33 -64.074531 2.162755 BFGS: 11 09:38:33 -64.392495 1.656225 BFGS: 12 09:38:33 -64.628356 1.400364 BFGS: 13 09:38:33 -64.813159 1.251730 BFGS: 14 09:38:33 -72.644590 2.225669 BFGS: 15 09:38:33 -72.785755 2.152654 BFGS: 16 09:38:33 -72.899806 2.031768 BFGS: 17 09:38:33 -72.996095 1.876126 BFGS: 18 09:38:33 -73.077859 1.698693 BFGS: 19 09:38:33 -73.146998 1.511684 BFGS: 20 09:38:33 -73.205970 1.326035 BFGS: 21 09:38:33 -73.257966 1.150428 BFGS: 22 09:38:33 -73.306179 0.990442 BFGS: 23 09:38:33 -73.353053 0.927766 BFGS: 24 09:38:33 -73.400043 0.919254 BFGS: 25 09:38:33 -73.447785 0.943411 BFGS: 26 09:38:33 -73.496401 0.962686 BFGS: 27 09:38:33 -73.545725 0.977617 BFGS: 28 09:38:33 -73.595461 0.999197 BFGS: 29 09:38:33 -73.645263 1.039315 BFGS: 30 09:38:33 -73.694793 1.075580 BFGS: 31 09:38:33 -73.743749 1.108106 BFGS: 32 09:38:33 -73.791885 1.137006 BFGS: 33 09:38:33 -73.839014 1.162398 BFGS: 34 09:38:33 -73.885012 1.184406 BFGS: 35 09:38:33 -73.929808 1.203160 BFGS: 36 09:38:33 -73.973377 1.218790 BFGS: 37 09:38:33 -74.015732 1.231432 BFGS: 38 09:38:33 -74.056910 1.241219 BFGS: 39 09:38:33 -74.096968 1.248283 BFGS: 40 09:38:33 -74.135971 1.252752 BFGS: 41 09:38:33 -74.173991 1.254749 BFGS: 42 09:38:33 -74.211097 1.254392 BFGS: 43 09:38:33 -74.247356 1.251792 BFGS: 44 09:38:33 -74.282827 1.247051 BFGS: 45 09:38:33 -74.317563 1.240265 BFGS: 46 09:38:34 -74.351608 1.231524 BFGS: 47 09:38:34 -74.384998 1.220908 BFGS: 48 09:38:34 -74.417760 1.208490 BFGS: 49 09:38:34 -74.449913 1.194337 BFGS: 50 09:38:34 -74.481468 1.178509 BFGS: 51 09:38:34 -74.512429 1.161060 BFGS: 52 09:38:34 -74.542795 1.142038 BFGS: 53 09:38:34 -74.572557 1.121487 BFGS: 54 09:38:34 -74.601703 1.099446 BFGS: 55 09:38:34 -74.630216 1.075952 BFGS: 56 09:38:34 -74.658073 1.051038 BFGS: 57 09:38:34 -74.685252 1.024735 BFGS: 58 09:38:34 -74.711726 0.997075 BFGS: 59 09:38:34 -74.737468 0.968089 BFGS: 60 09:38:34 -74.762449 0.937810 BFGS: 61 09:38:34 -74.786643 0.906276 BFGS: 62 09:38:34 -74.810023 0.873533 BFGS: 63 09:38:34 -74.832567 0.839634 BFGS: 64 09:38:34 -74.854259 0.804646 BFGS: 65 09:38:34 -74.875087 0.768656 BFGS: 66 09:38:34 -74.895051 0.731776 BFGS: 67 09:38:34 -74.914163 0.694150 BFGS: 68 09:38:34 -74.932451 0.655970 BFGS: 69 09:38:34 -74.949964 0.617487 BFGS: 70 09:38:34 -74.966775 0.579028 BFGS: 71 09:38:34 -74.982989 0.541017 BFGS: 72 09:38:34 -74.998742 0.528116 BFGS: 73 09:38:34 -75.014205 0.517219 BFGS: 74 09:38:34 -75.029576 0.504963 BFGS: 75 09:38:34 -75.045071 0.493992 BFGS: 76 09:38:34 -75.060902 0.487847 BFGS: 77 09:38:34 -75.077253 0.481016 BFGS: 78 09:38:34 -75.094258 0.503772 BFGS: 79 09:38:34 -75.111978 0.522884 BFGS: 80 09:38:34 -75.130399 0.537444 BFGS: 81 09:38:34 -75.149436 0.546727 BFGS: 82 09:38:34 -75.168936 0.550211 BFGS: 83 09:38:34 -75.188697 0.547588 BFGS: 84 09:38:34 -75.208481 0.538757 BFGS: 85 09:38:34 -75.228028 0.523827 BFGS: 86 09:38:34 -75.247070 0.503123 BFGS: 87 09:38:34 -75.265355 0.480880 BFGS: 88 09:38:34 -75.282665 0.475862 BFGS: 89 09:38:34 -76.314578 0.636206 BFGS: 90 09:38:34 -76.332117 0.417604 BFGS: 91 09:38:34 -76.352908 0.280034 BFGS: 92 09:38:34 -76.370097 0.244197 BFGS: 93 09:38:34 -76.381118 0.197493 BFGS: 94 09:38:34 -76.389769 0.151829 BFGS: 95 09:38:34 -76.395732 0.135232 BFGS: 96 09:38:34 -76.400149 0.132140 BFGS: 97 09:38:34 -76.405928 0.120750 BFGS: 98 09:38:34 -76.409395 0.104185 BFGS: 99 09:38:34 -76.411314 0.100355 BFGS: 100 09:38:34 -76.412231 0.086320 BFGS: 101 09:38:34 -76.412812 0.089016 BFGS: 102 09:38:34 -76.413176 0.092492 BFGS: 103 09:38:34 -76.413498 0.093279 BFGS: 104 09:38:34 -76.413979 0.096441 BFGS: 105 09:38:34 -76.414949 0.122464 BFGS: 106 09:38:34 -76.416663 0.141405 BFGS: 107 09:38:34 -76.418222 0.144976 BFGS: 108 09:38:34 -76.419799 0.143386 BFGS: 109 09:38:34 -76.421400 0.139806 BFGS: 110 09:38:34 -76.423013 0.135438 BFGS: 111 09:38:34 -76.424625 0.131617 BFGS: 112 09:38:34 -76.426226 0.129280 BFGS: 113 09:38:34 -76.427806 0.126195 BFGS: 114 09:38:34 -76.429358 0.122574 BFGS: 115 09:38:34 -76.430875 0.118565 BFGS: 116 09:38:34 -76.432352 0.114274 BFGS: 117 09:38:34 -76.433784 0.110073 BFGS: 118 09:38:34 -76.435167 0.105758 BFGS: 119 09:38:35 -76.436499 0.101293 BFGS: 120 09:38:35 -76.437775 0.096703 BFGS: 121 09:38:35 -76.438995 0.092010 BFGS: 122 09:38:35 -76.440155 0.087231 BFGS: 123 09:38:35 -76.441256 0.082383 BFGS: 124 09:38:35 -76.442296 0.077478 BFGS: 125 09:38:35 -76.443274 0.072529 BFGS: 126 09:38:35 -76.444189 0.067544 BFGS: 127 09:38:35 -76.445040 0.062532 BFGS: 128 09:38:35 -76.445828 0.057501 BFGS: 129 09:38:35 -76.446552 0.052457 BFGS: 130 09:38:35 -76.447211 0.047405 BFGS: 131 09:38:35 -76.447806 0.042351 BFGS: 132 09:38:35 -76.448336 0.037628 BFGS: 133 09:38:35 -77.120459 0.480785 BFGS: 134 09:38:35 -77.120951 0.485456 BFGS: 135 09:38:35 -77.121463 0.488624 BFGS: 136 09:38:35 -77.121986 0.490634 BFGS: 137 09:38:35 -77.122515 0.491813 BFGS: 138 09:38:35 -77.123047 0.492403 BFGS: 139 09:38:35 -77.123581 0.492577 BFGS: 140 09:38:35 -77.124117 0.492459 BFGS: 141 09:38:35 -77.124654 0.492138 BFGS: 142 09:38:35 -77.125191 0.491677 BFGS: 143 09:38:35 -77.125730 0.491122 BFGS: 144 09:38:35 -77.126270 0.490507 BFGS: 145 09:38:35 -77.126810 0.489853 BFGS: 146 09:38:35 -77.127353 0.489180 BFGS: 147 09:38:35 -77.127896 0.488497 BFGS: 148 09:38:35 -77.128441 0.487814 BFGS: 149 09:38:35 -77.128987 0.487138 BFGS: 150 09:38:35 -77.129535 0.486471 BFGS: 151 09:38:35 -77.130083 0.485817 BFGS: 152 09:38:35 -77.130633 0.485179 BFGS: 153 09:38:35 -77.131185 0.484556 BFGS: 154 09:38:35 -77.131737 0.483951 BFGS: 155 09:38:35 -77.132290 0.483364 BFGS: 156 09:38:35 -77.132844 0.482795 BFGS: 157 09:38:35 -77.133398 0.482243 BFGS: 158 09:38:35 -77.133953 0.481710 BFGS: 159 09:38:35 -77.134508 0.481194 BFGS: 160 09:38:35 -77.135063 0.480696 BFGS: 161 09:38:35 -77.135618 0.480215 BFGS: 162 09:38:35 -77.136172 0.479751 BFGS: 163 09:38:35 -77.136725 0.479303 BFGS: 164 09:38:35 -77.137278 0.478872 BFGS: 165 09:38:35 -77.137829 0.478455 BFGS: 166 09:38:35 -77.138380 0.478055 BFGS: 167 09:38:35 -77.138928 0.477668 BFGS: 168 09:38:35 -77.139475 0.477296 BFGS: 169 09:38:35 -77.140019 0.476938 BFGS: 170 09:38:35 -77.140561 0.476594 BFGS: 171 09:38:35 -77.141101 0.476263 BFGS: 172 09:38:35 -77.141637 0.475944 BFGS: 173 09:38:35 -77.142171 0.475637 BFGS: 174 09:38:35 -77.142702 0.475343 BFGS: 175 09:38:35 -77.143228 0.475059 BFGS: 176 09:38:35 -77.143752 0.474787 BFGS: 177 09:38:35 -77.144271 0.474526 BFGS: 178 09:38:35 -77.144786 0.474275 BFGS: 179 09:38:35 -77.145297 0.474034 BFGS: 180 09:38:35 -77.145803 0.473802 BFGS: 181 09:38:35 -77.146305 0.473580 BFGS: 182 09:38:35 -77.146802 0.473368 BFGS: 183 09:38:35 -77.147294 0.473164 BFGS: 184 09:38:35 -77.147781 0.472968 BFGS: 185 09:38:35 -77.148263 0.472781 BFGS: 186 09:38:35 -77.148740 0.472602 BFGS: 187 09:38:35 -77.149211 0.472431 BFGS: 188 09:38:35 -77.149676 0.472267 BFGS: 189 09:38:35 -77.150136 0.472111 BFGS: 190 09:38:35 -77.150590 0.471962 BFGS: 191 09:38:35 -77.151038 0.471820 BFGS: 192 09:38:35 -77.151480 0.471685 BFGS: 193 09:38:35 -77.151916 0.471556 BFGS: 194 09:38:35 -77.152346 0.471435 BFGS: 195 09:38:36 -77.152771 0.471319 BFGS: 196 09:38:36 -77.153189 0.471210 BFGS: 197 09:38:36 -77.153601 0.471107 BFGS: 198 09:38:36 -77.154006 0.471011 BFGS: 199 09:38:36 -77.154406 0.470920 BFGS: 200 09:38:36 -77.154799 0.470836 BFGS: 201 09:38:36 -77.155186 0.470758 BFGS: 202 09:38:36 -77.155568 0.470685 BFGS: 203 09:38:36 -77.155942 0.470618 BFGS: 204 09:38:36 -77.156311 0.470558 BFGS: 205 09:38:36 -77.156674 0.470503 BFGS: 206 09:38:36 -77.157030 0.470454 BFGS: 207 09:38:36 -77.157381 0.470411 BFGS: 208 09:38:36 -77.157725 0.470374 BFGS: 209 09:38:36 -77.158063 0.470343 BFGS: 210 09:38:36 -77.158396 0.470318 BFGS: 211 09:38:36 -77.158722 0.470299 BFGS: 212 09:38:36 -77.159043 0.470286 BFGS: 213 09:38:36 -77.159358 0.470280 BFGS: 214 09:38:36 -77.159667 0.470280 BFGS: 215 09:38:36 -77.159971 0.470286 BFGS: 216 09:38:36 -77.160269 0.470298 BFGS: 217 09:38:36 -77.160562 0.470317 BFGS: 218 09:38:36 -77.160849 0.470343 BFGS: 219 09:38:36 -77.161131 0.470376 BFGS: 220 09:38:36 -77.161408 0.470415 BFGS: 221 09:38:36 -77.161680 0.470461 BFGS: 222 09:38:36 -77.161946 0.470515 BFGS: 223 09:38:36 -77.162208 0.470575 BFGS: 224 09:38:36 -77.162465 0.470643 BFGS: 225 09:38:36 -77.162717 0.470719 BFGS: 226 09:38:36 -77.162964 0.470801 BFGS: 227 09:38:36 -77.163207 0.470892 BFGS: 228 09:38:36 -77.163445 0.470990 BFGS: 229 09:38:36 -77.163680 0.471096 BFGS: 230 09:38:36 -77.163910 0.471210 BFGS: 231 09:38:36 -77.164136 0.471332 BFGS: 232 09:38:36 -77.164357 0.471462 BFGS: 233 09:38:36 -77.164575 0.471599 BFGS: 234 09:38:36 -77.164790 0.471745 BFGS: 235 09:38:36 -77.165001 0.471899 BFGS: 236 09:38:36 -77.165208 0.472061 BFGS: 237 09:38:36 -77.165412 0.472231 BFGS: 238 09:38:36 -77.165612 0.472409 BFGS: 239 09:38:36 -77.165810 0.472595 BFGS: 240 09:38:36 -77.166004 0.472789 BFGS: 241 09:38:37 -77.166196 0.472991 BFGS: 242 09:38:37 -77.166385 0.473200 BFGS: 243 09:38:37 -77.166571 0.473417 BFGS: 244 09:38:37 -77.166755 0.473641 BFGS: 245 09:38:37 -77.166936 0.473872 BFGS: 246 09:38:37 -77.167116 0.474109 BFGS: 247 09:38:37 -77.167293 0.474353 BFGS: 248 09:38:37 -77.167468 0.474604 BFGS: 249 09:38:37 -77.167642 0.474860 BFGS: 250 09:38:37 -77.167814 0.475121 BFGS: 251 09:38:37 -77.167984 0.475387 BFGS: 252 09:38:37 -77.168153 0.475658 BFGS: 253 09:38:37 -77.168321 0.475932 BFGS: 254 09:38:37 -77.168487 0.476210 BFGS: 255 09:38:37 -77.168653 0.476491 BFGS: 256 09:38:37 -77.168818 0.476774 BFGS: 257 09:38:37 -77.168982 0.477059 BFGS: 258 09:38:37 -77.169146 0.477344 BFGS: 259 09:38:37 -77.169309 0.477629 BFGS: 260 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0.481719 BFGS: 286 09:38:38 -77.174115 0.481597 BFGS: 287 09:38:38 -77.174328 0.481442 BFGS: 288 09:38:38 -77.174545 0.481254 BFGS: 289 09:38:38 -77.174766 0.481031 BFGS: 290 09:38:38 -77.174991 0.480772 BFGS: 291 09:38:38 -77.175220 0.480475 BFGS: 292 09:38:38 -77.175453 0.480141 BFGS: 293 09:38:38 -77.175691 0.479766 BFGS: 294 09:38:38 -77.175933 0.479351 BFGS: 295 09:38:38 -77.176180 0.478895 BFGS: 296 09:38:38 -77.176431 0.478396 BFGS: 297 09:38:38 -77.176687 0.477854 BFGS: 298 09:38:38 -77.176948 0.477268 BFGS: 299 09:38:38 -77.177214 0.476636 BFGS: 300 09:38:38 -77.177485 0.475958 BFGS: 301 09:38:38 -77.177761 0.475233 BFGS: 302 09:38:38 -77.178041 0.474460 BFGS: 303 09:38:38 -77.178327 0.473639 BFGS: 304 09:38:38 -77.178618 0.472768 BFGS: 305 09:38:38 -77.178914 0.471847 BFGS: 306 09:38:38 -77.179215 0.470876 BFGS: 307 09:38:38 -77.179521 0.469853 BFGS: 308 09:38:38 -77.179832 0.468778 BFGS: 309 09:38:38 -77.180149 0.467650 BFGS: 310 09:38:38 -77.180470 0.466469 BFGS: 311 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0.415163 BFGS: 337 09:38:39 -77.190912 0.412332 BFGS: 338 09:38:39 -77.191353 0.409434 BFGS: 339 09:38:39 -77.191796 0.406466 BFGS: 340 09:38:39 -77.192241 0.403430 BFGS: 341 09:38:39 -77.192689 0.400325 BFGS: 342 09:38:39 -77.193139 0.397150 BFGS: 343 09:38:39 -77.193591 0.393904 BFGS: 344 09:38:39 -77.194045 0.390588 BFGS: 345 09:38:39 -77.194500 0.387201 BFGS: 346 09:38:39 -77.194957 0.383742 BFGS: 347 09:38:39 -77.195415 0.380212 BFGS: 348 09:38:39 -77.195874 0.376609 BFGS: 349 09:38:39 -77.196334 0.372935 BFGS: 350 09:38:39 -77.196795 0.369186 BFGS: 351 09:38:39 -77.197256 0.365366 BFGS: 352 09:38:39 -77.197717 0.361469 BFGS: 353 09:38:39 -77.198178 0.357505 BFGS: 354 09:38:39 -77.198639 0.353456 BFGS: 355 09:38:39 -77.199100 0.349351 BFGS: 356 09:38:39 -77.199560 0.345138 BFGS: 357 09:38:39 -77.200019 0.340909 BFGS: 358 09:38:39 -77.200476 0.336500 BFGS: 359 09:38:39 -77.200932 0.332207 BFGS: 360 09:38:39 -77.201387 0.327487 BFGS: 361 09:38:39 -77.201840 0.323338 BFGS: 362 09:38:39 -77.202289 0.317935 BFGS: 363 09:38:39 -77.202738 0.314542 BFGS: 364 09:38:39 -77.203181 0.307778 BFGS: 365 09:38:39 -77.203625 0.305105 BFGS: 366 09:38:39 -77.204061 0.298488 BFGS: 367 09:38:39 -77.204496 0.294516 BFGS: 368 09:38:39 -77.204926 0.288830 BFGS: 369 09:38:39 -77.205353 0.283996 BFGS: 370 09:38:39 -77.205775 0.278564 BFGS: 371 09:38:39 -77.206193 0.273352 BFGS: 372 09:38:39 -77.206605 0.267894 BFGS: 373 09:38:39 -77.207013 0.262459 BFGS: 374 09:38:39 -77.207415 0.256890 BFGS: 375 09:38:39 -77.207811 0.251279 BFGS: 376 09:38:39 -77.208202 0.245572 BFGS: 377 09:38:39 -77.208586 0.239802 BFGS: 378 09:38:39 -77.208964 0.233949 BFGS: 379 09:38:39 -77.209335 0.228025 BFGS: 380 09:38:39 -77.209698 0.222023 BFGS: 381 09:38:39 -77.210055 0.215949 BFGS: 382 09:38:40 -77.210403 0.209798 BFGS: 383 09:38:40 -77.210744 0.203574 BFGS: 384 09:38:40 -77.211076 0.197275 BFGS: 385 09:38:40 -77.211400 0.190903 BFGS: 386 09:38:40 -77.211715 0.184457 BFGS: 387 09:38:40 -77.212021 0.177938 BFGS: 388 09:38:40 -77.212317 0.171346 BFGS: 389 09:38:40 -77.212604 0.164682 BFGS: 390 09:38:40 -77.212881 0.157946 BFGS: 391 09:38:40 -77.213148 0.151138 BFGS: 392 09:38:40 -77.213404 0.144258 BFGS: 393 09:38:40 -77.213650 0.137308 BFGS: 394 09:38:40 -77.213884 0.130288 BFGS: 395 09:38:40 -77.214108 0.123198 BFGS: 396 09:38:40 -77.214319 0.116038 BFGS: 397 09:38:40 -77.214519 0.108810 BFGS: 398 09:38:40 -77.214707 0.101514 BFGS: 399 09:38:40 -77.214883 0.094150 BFGS: 400 09:38:40 -77.215046 0.086718 BFGS: 401 09:38:40 -77.215196 0.079221 BFGS: 402 09:38:40 -77.215334 0.071658 BFGS: 403 09:38:40 -77.215458 0.064030 BFGS: 404 09:38:40 -77.215568 0.056337 BFGS: 405 09:38:40 -77.215665 0.048581 BFGS: 406 09:38:40 -77.215748 0.040763 BFGS: 407 09:38:40 -77.215816 0.032882 BFGS: 408 09:38:40 -77.215871 0.024941 BFGS: 409 09:38:40 -77.215910 0.016940 BFGS: 410 09:38:40 -77.215935 0.008882 BFGS: 411 09:38:40 -77.215944 0.000862 BFGS: 412 09:38:40 -77.215944 0.000357 BFGS: 413 09:38:40 -77.215944 0.000287 BFGS: 414 09:38:40 -77.215944 0.000156 BFGS: 415 09:38:40 -77.215944 0.000083 BFGS: 416 09:38:40 -77.215944 0.000069 BFGS: 417 09:38:40 -77.215944 0.000028 BFGS: 418 09:38:40 -77.215944 0.000025 BFGS: 419 09:38:40 -77.215944 0.000010 BFGS: 420 09:38:40 -77.215944 0.000006 BFGS: 421 09:38:40 -77.215944 0.000004 BFGS: 422 09:38:40 -77.215944 0.000004 BFGS: 423 09:38:40 -77.215944 0.000002 BFGS: 424 09:38:40 -77.215944 0.000001 BFGS: 425 09:38:40 -77.215944 0.000000 BFGS: 426 09:38:40 -77.215944 0.000000 BFGS: 427 09:38:40 -77.215944 0.000000 BFGS: 428 09:38:40 -77.215944 0.000000 BFGS: 429 09:38:40 -77.215944 0.000000 Minimization converged after 429 steps. Maximum force component: 3.97298154097836e-09 eV/Angstrom Maximum stress component: 6.579524734375491e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.72949939e-01 1.49580527e-32 8.09891046e-01] [2.70500605e-02 0.00000000e+00 1.90108954e-01] [4.72949939e-01 5.00000000e-01 8.09891046e-01] [5.27050061e-01 5.00000000e-01 1.90108954e-01] [4.72949939e-01 2.32680820e-32 5.98480606e-01] [5.27050061e-01 0.00000000e+00 4.01519394e-01] [9.72949939e-01 5.00000000e-01 5.98480606e-01] [2.70500605e-02 5.00000000e-01 4.01519394e-01] [7.64579490e-01 0.00000000e+00 1.05672331e-01] [2.35420510e-01 0.00000000e+00 8.94327669e-01] [2.64579490e-01 5.00000000e-01 1.05672331e-01] [7.35420510e-01 5.00000000e-01 8.94327669e-01] [2.64579490e-01 0.00000000e+00 6.05672332e-01] [7.35420510e-01 0.00000000e+00 3.94327668e-01] [7.64579490e-01 5.00000000e-01 6.05672332e-01] [2.35420510e-01 5.00000000e-01 3.94327668e-01]] cellpar = Cell([[28.604933798015683, 9.928207060673959e-17, -4.194871072713241], [7.515178973632888e-17, 3.7081553003202385, 1.4011536692790698e-17], [-1.3429599777457961, 4.2837273048503795e-17, 5.972477698493479]]) forces = [[ 2.37579003e-09 2.80900901e-26 2.06453348e-09] [-2.37579003e-09 -2.80900901e-26 -2.06453348e-09] [ 2.37579003e-09 2.80900901e-26 2.06453348e-09] [-2.37579003e-09 -2.80900901e-26 -2.06453348e-09] [-1.57643728e-09 4.61804130e-28 9.52638073e-10] [ 1.57643728e-09 -4.61895543e-28 -9.52638073e-10] [-1.57643728e-09 4.61804130e-28 9.52638073e-10] [ 1.57643728e-09 -4.61804130e-28 -9.52638073e-10] [-1.96476401e-10 -1.47382052e-26 -1.68034456e-09] [ 1.96476401e-10 1.47381681e-26 1.68034456e-09] [-1.96476401e-10 -1.47382138e-26 -1.68034456e-09] [ 1.96476401e-10 1.47381681e-26 1.68034456e-09] [-8.73509940e-10 -3.67593680e-26 -3.97298154e-09] [ 8.73509940e-10 3.67593680e-26 3.97298154e-09] [-8.73509940e-10 -3.67593680e-26 -3.97298154e-09] [ 8.73509940e-10 3.67593680e-26 3.97298154e-09]] stress = [ 1.18781537e-12 6.57952473e-11 2.22878912e-11 -4.27891787e-28 2.46155522e-11 7.42122581e-29] energy per atom = -4.825996515801223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0