element(s): ['H', 'O'] AFLOW prototype label: A2B_mP12_4_4a_2a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4047', '1.6143665', '0.97441369', '61.8402', '0.32550204', '0.96273838', '0.87334756', '0.073718017', '0.24232287', '0.85631657', '0.532338', '0.26726333', '0.31251939', '0.4368971', '0.25895321', '0.85498429', '0.31521191', '0.19174281', '0.7405473', '0.660582', '0.3269794', '0.07240481'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.12665244 0.96273838 0.32550204] [0.14368343 0.24232287 0.07371802] [0.68748061 0.26726333 0.532338 ] [0.14501571 0.25895321 0.4368971 ] [0.2594527 0.19174281 0.31521191] [0.92759519 0.3269794 0.660582 ]] spacegroup = 4 cell = [[4.292, 0, 0], [0, 7.1108, 0], [-2.0787202300013, 0, 3.8833367476158]] ========================================= Step Time Energy fmax BFGS: 0 02:41:56 -43.993470 1.8186 BFGS: 1 02:41:56 -44.142981 1.0326 BFGS: 2 02:41:56 -44.272671 0.9038 BFGS: 3 02:41:56 -44.374694 0.9384 BFGS: 4 02:41:56 -44.447781 0.6772 BFGS: 5 02:41:56 -44.521199 0.6032 BFGS: 6 02:41:56 -44.581940 0.4745 BFGS: 7 02:41:56 -44.619905 0.3114 BFGS: 8 02:41:56 -44.630533 0.1803 BFGS: 9 02:41:56 -44.627064 0.1824 BFGS: 10 02:41:56 -44.635821 0.1706 BFGS: 11 02:41:56 -44.641594 0.1365 BFGS: 12 02:41:56 -44.644663 0.1304 BFGS: 13 02:41:56 -44.647389 0.1358 BFGS: 14 02:41:56 -44.646339 0.1670 BFGS: 15 02:41:56 -44.653966 0.1916 BFGS: 16 02:41:56 -44.664241 0.2191 BFGS: 17 02:41:56 -44.671285 0.2392 BFGS: 18 02:41:56 -44.681728 0.2425 BFGS: 19 02:41:56 -44.692055 0.2469 BFGS: 20 02:41:56 -44.699818 0.2512 BFGS: 21 02:41:56 -44.710367 0.2571 BFGS: 22 02:41:56 -44.720505 0.2622 BFGS: 23 02:41:56 -44.727830 0.2700 BFGS: 24 02:41:56 -44.738201 0.2750 BFGS: 25 02:41:57 -44.750605 0.2821 BFGS: 26 02:41:57 -44.766690 0.2861 BFGS: 27 02:41:57 -44.776769 0.3123 BFGS: 28 02:41:57 -44.786583 0.3369 BFGS: 29 02:41:57 -44.796736 0.3626 BFGS: 30 02:41:57 -44.806828 0.3850 BFGS: 31 02:41:57 -44.819452 0.4094 BFGS: 32 02:41:57 -44.829582 0.4286 BFGS: 33 02:41:57 -44.842648 0.4509 BFGS: 34 02:41:57 -44.854496 0.4654 BFGS: 35 02:41:57 -44.866164 0.4853 BFGS: 36 02:41:57 -44.877759 0.5012 BFGS: 37 02:41:57 -44.889990 0.5177 BFGS: 38 02:41:57 -44.908604 0.5307 BFGS: 39 02:41:57 -44.922688 0.5415 BFGS: 40 02:41:57 -44.938020 0.5550 BFGS: 41 02:41:57 -44.951774 0.5648 BFGS: 42 02:41:57 -44.965813 0.5760 BFGS: 43 02:41:57 -44.992868 0.5806 BFGS: 44 02:41:57 -45.007970 0.5914 BFGS: 45 02:41:57 -45.024821 0.5972 BFGS: 46 02:41:57 -45.044372 0.6049 BFGS: 47 02:41:57 -45.059925 0.6070 BFGS: 48 02:41:57 -45.076462 0.6114 BFGS: 49 02:41:57 -45.096326 0.6109 BFGS: 50 02:41:57 -45.113057 0.6096 BFGS: 51 02:41:57 -45.138291 0.6039 BFGS: 52 02:41:57 -45.155590 0.6005 BFGS: 53 02:41:58 -45.173186 0.5914 BFGS: 54 02:41:58 -45.190403 0.5824 BFGS: 55 02:41:58 -45.207310 0.5691 BFGS: 56 02:41:58 -45.224191 0.5543 BFGS: 57 02:41:58 -45.241384 0.5353 BFGS: 58 02:41:58 -45.264945 0.5148 BFGS: 59 02:41:58 -45.293039 0.4927 BFGS: 60 02:41:58 -45.308412 0.4685 BFGS: 61 02:41:58 -45.327338 0.4442 BFGS: 62 02:41:58 -45.342834 0.4153 BFGS: 63 02:41:58 -45.359620 0.3872 BFGS: 64 02:41:58 -45.386644 0.3555 BFGS: 65 02:41:58 -45.402297 0.3915 BFGS: 66 02:41:58 -45.416413 0.3941 BFGS: 67 02:41:58 -45.433280 0.4266 BFGS: 68 02:41:58 -45.449424 0.4216 BFGS: 69 02:41:58 -45.476231 0.4327 BFGS: 70 02:41:58 -45.502235 0.3947 BFGS: 71 02:41:58 -45.528648 0.3036 BFGS: 72 02:41:58 -45.545005 0.3119 BFGS: 73 02:41:58 -45.556173 0.2519 BFGS: 74 02:41:58 -45.564908 0.2070 BFGS: 75 02:41:58 -45.570881 0.1909 BFGS: 76 02:41:59 -45.577683 0.1916 BFGS: 77 02:41:59 -45.581834 0.1820 BFGS: 78 02:41:59 -45.591360 0.2435 BFGS: 79 02:41:59 -45.602818 0.3327 BFGS: 80 02:41:59 -45.612815 0.3885 BFGS: 81 02:41:59 -45.624925 0.4281 BFGS: 82 02:41:59 -45.640578 0.4612 BFGS: 83 02:41:59 -45.670846 0.4800 BFGS: 84 02:41:59 -45.681308 0.5061 BFGS: 85 02:41:59 -45.692603 0.5108 BFGS: 86 02:41:59 -45.707200 0.5281 BFGS: 87 02:41:59 -45.719486 0.5134 BFGS: 88 02:41:59 -45.736598 0.5276 BFGS: 89 02:41:59 -45.748904 0.4792 BFGS: 90 02:41:59 -45.760621 0.4958 BFGS: 91 02:41:59 -45.771583 0.3981 BFGS: 92 02:41:59 -45.780884 0.4077 BFGS: 93 02:41:59 -45.792744 0.2809 BFGS: 94 02:41:59 -45.810975 0.2568 BFGS: 95 02:41:59 -45.823291 0.2059 BFGS: 96 02:42:00 -45.827363 0.2339 BFGS: 97 02:42:00 -45.845199 0.2516 BFGS: 98 02:42:00 -45.851003 0.2430 BFGS: 99 02:42:00 -45.903121 0.2800 BFGS: 100 02:42:00 -45.896709 0.2698 BFGS: 101 02:42:00 -45.913682 0.3942 BFGS: 102 02:42:00 -45.926104 0.3454 BFGS: 103 02:42:00 -45.930656 0.2694 BFGS: 104 02:42:00 -45.953508 0.1725 BFGS: 105 02:42:00 -45.968917 0.1662 BFGS: 106 02:42:00 -45.977831 0.1308 BFGS: 107 02:42:00 -45.984609 0.1339 BFGS: 108 02:42:00 -45.987079 0.1327 BFGS: 109 02:42:00 -45.985517 0.1341 BFGS: 110 02:42:00 -45.989334 0.1958 BFGS: 111 02:42:00 -45.991050 0.2059 BFGS: 112 02:42:01 -46.000518 0.1760 BFGS: 113 02:42:01 -46.005672 0.2217 BFGS: 114 02:42:01 -46.012339 0.2061 BFGS: 115 02:42:01 -46.018540 0.1899 BFGS: 116 02:42:01 -46.035404 0.1501 BFGS: 117 02:42:01 -46.041294 0.1661 BFGS: 118 02:42:01 -46.048220 0.1822 BFGS: 119 02:42:01 -46.055474 0.1871 BFGS: 120 02:42:01 -46.057618 0.2017 BFGS: 121 02:42:01 -46.064540 0.2089 BFGS: 122 02:42:01 -46.065652 0.2139 BFGS: 123 02:42:01 -46.073092 0.2231 BFGS: 124 02:42:01 -46.080343 0.2150 BFGS: 125 02:42:01 -46.086614 0.2358 BFGS: 126 02:42:01 -46.093766 0.2230 BFGS: 127 02:42:01 -46.102382 0.2344 BFGS: 128 02:42:01 -46.109856 0.2325 BFGS: 129 02:42:02 -46.118027 0.2354 BFGS: 130 02:42:02 -46.131169 0.2383 BFGS: 131 02:42:02 -46.142078 0.2430 BFGS: 132 02:42:02 -46.151480 0.2449 BFGS: 133 02:42:02 -46.158465 0.2462 BFGS: 134 02:42:02 -46.169380 0.2498 BFGS: 135 02:42:02 -46.179936 0.2528 BFGS: 136 02:42:02 -46.188612 0.2560 BFGS: 137 02:42:02 -46.198133 0.2534 BFGS: 138 02:42:02 -46.207007 0.2546 BFGS: 139 02:42:02 -46.215946 0.2515 BFGS: 140 02:42:02 -46.230386 0.2484 BFGS: 141 02:42:02 -46.239482 0.2434 BFGS: 142 02:42:02 -46.249840 0.2404 BFGS: 143 02:42:02 -46.254829 0.2261 BFGS: 144 02:42:02 -46.263234 0.2197 BFGS: 145 02:42:03 -46.271254 0.2084 BFGS: 146 02:42:03 -46.279658 0.1905 BFGS: 147 02:42:03 -46.291491 0.1777 BFGS: 148 02:42:03 -46.273994 0.2277 BFGS: 149 02:42:03 -46.279701 0.2157 BFGS: 150 02:42:03 -46.282600 0.1852 BFGS: 151 02:42:03 -46.292589 0.1906 BFGS: 152 02:42:03 -46.297826 0.1976 BFGS: 153 02:42:03 -46.301145 0.1473 BFGS: 154 02:42:03 -46.307553 0.1854 BFGS: 155 02:42:03 -46.309544 0.1766 BFGS: 156 02:42:03 -46.315553 0.1862 BFGS: 157 02:42:03 -46.324213 0.2467 BFGS: 158 02:42:03 -46.333740 0.2900 BFGS: 159 02:42:03 -46.346202 0.2254 BFGS: 160 02:42:03 -46.352740 0.1748 BFGS: 161 02:42:04 -46.357433 0.1531 BFGS: 162 02:42:04 -46.363742 0.1577 BFGS: 163 02:42:04 -46.368292 0.1634 BFGS: 164 02:42:04 -46.339342 0.2251 BFGS: 165 02:42:04 -46.353343 0.2135 BFGS: 166 02:42:04 -46.363616 0.2034 BFGS: 167 02:42:04 -46.342378 0.2662 BFGS: 168 02:42:04 -46.363013 0.4146 BFGS: 169 02:42:04 -46.380534 0.4447 BFGS: 170 02:42:04 -46.390109 0.4249 BFGS: 171 02:42:04 -46.408988 0.4025 BFGS: 172 02:42:04 -46.427776 0.3554 BFGS: 173 02:42:04 -46.443534 0.3337 BFGS: 174 02:42:04 -46.455960 0.3176 BFGS: 175 02:42:04 -46.469857 0.2979 BFGS: 176 02:42:05 -46.481131 0.2810 BFGS: 177 02:42:05 -46.520235 0.3797 BFGS: 178 02:42:05 -46.531145 0.4330 BFGS: 179 02:42:05 -46.575509 0.5136 BFGS: 180 02:42:05 -46.584858 0.5780 BFGS: 181 02:42:05 -46.599780 0.7240 BFGS: 182 02:42:05 -46.614213 0.7062 BFGS: 183 02:42:05 -46.634076 0.7220 BFGS: 184 02:42:05 -46.653293 0.6671 BFGS: 185 02:42:05 -46.673981 0.6017 BFGS: 186 02:42:05 -46.693640 0.5268 BFGS: 187 02:42:05 -46.751767 0.4596 BFGS: 188 02:42:05 -46.790125 0.3520 BFGS: 189 02:42:05 -46.829069 0.3241 BFGS: 190 02:42:05 -46.858449 0.3393 BFGS: 191 02:42:05 -46.883533 0.3631 BFGS: 192 02:42:05 -46.904676 0.3822 BFGS: 193 02:42:06 -46.934893 0.3910 BFGS: 194 02:42:06 -46.948543 0.3902 BFGS: 195 02:42:06 -46.971912 0.3848 BFGS: 196 02:42:06 -46.997912 0.3630 BFGS: 197 02:42:06 -47.022641 0.3404 BFGS: 198 02:42:06 -47.039495 0.2971 BFGS: 199 02:42:06 -47.069206 0.2685 BFGS: 200 02:42:06 -47.069028 0.2533 BFGS: 201 02:42:06 -47.072521 0.1737 BFGS: 202 02:42:06 -47.074443 0.1430 BFGS: 203 02:42:06 -47.076103 0.1102 BFGS: 204 02:42:06 -47.082672 0.1359 BFGS: 205 02:42:06 -47.088797 0.1846 BFGS: 206 02:42:06 -47.091614 0.1982 BFGS: 207 02:42:06 -47.092845 0.1556 BFGS: 208 02:42:06 -47.094243 0.1128 BFGS: 209 02:42:07 -47.096164 0.1137 BFGS: 210 02:42:07 -47.097140 0.1121 BFGS: 211 02:42:07 -47.098434 0.1261 BFGS: 212 02:42:07 -47.099862 0.1345 BFGS: 213 02:42:07 -47.101200 0.1393 BFGS: 214 02:42:07 -47.102455 0.1455 BFGS: 215 02:42:07 -47.103940 0.1446 BFGS: 216 02:42:07 -47.106276 0.1292 BFGS: 217 02:42:07 -47.108428 0.0848 BFGS: 218 02:42:07 -47.109464 0.0759 BFGS: 219 02:42:07 -47.109977 0.0750 BFGS: 220 02:42:07 -47.110666 0.0835 BFGS: 221 02:42:07 -47.118991 0.0914 BFGS: 222 02:42:07 -47.125757 0.0969 BFGS: 223 02:42:07 -47.127103 0.0748 BFGS: 224 02:42:08 -47.128203 0.0405 BFGS: 225 02:42:08 -47.128318 0.0320 BFGS: 226 02:42:08 -47.128965 0.0381 BFGS: 227 02:42:08 -47.129266 0.0492 BFGS: 228 02:42:08 -47.130143 0.0620 BFGS: 229 02:42:08 -47.136406 0.0596 BFGS: 230 02:42:08 -47.137618 0.0556 BFGS: 231 02:42:08 -47.138065 0.0478 BFGS: 232 02:42:08 -47.138258 0.0418 BFGS: 233 02:42:08 -47.138332 0.0444 BFGS: 234 02:42:08 -47.138659 0.0509 BFGS: 235 02:42:08 -47.139078 0.0492 BFGS: 236 02:42:08 -47.139220 0.0465 BFGS: 237 02:42:08 -47.139417 0.0401 BFGS: 238 02:42:08 -47.140135 0.0397 BFGS: 239 02:42:09 -47.140163 0.0428 BFGS: 240 02:42:09 -47.140207 0.0426 BFGS: 241 02:42:09 -47.140383 0.0440 BFGS: 242 02:42:09 -47.140665 0.0413 BFGS: 243 02:42:09 -47.141107 0.0364 BFGS: 244 02:42:09 -47.141444 0.0279 BFGS: 245 02:42:09 -47.141553 0.0222 BFGS: 246 02:42:09 -47.141569 0.0215 BFGS: 247 02:42:09 -47.141575 0.0219 BFGS: 248 02:42:09 -47.141582 0.0227 BFGS: 249 02:42:09 -47.141590 0.0237 BFGS: 250 02:42:09 -47.141614 0.0259 BFGS: 251 02:42:09 -47.141665 0.0291 BFGS: 252 02:42:09 -47.141779 0.0358 BFGS: 253 02:42:09 -47.141964 0.0390 BFGS: 254 02:42:09 -47.142154 0.0345 BFGS: 255 02:42:10 -47.142237 0.0286 BFGS: 256 02:42:10 -47.142252 0.0253 BFGS: 257 02:42:10 -47.142256 0.0243 BFGS: 258 02:42:10 -47.142260 0.0234 BFGS: 259 02:42:10 -47.142267 0.0224 BFGS: 260 02:42:10 -47.142283 0.0209 BFGS: 261 02:42:10 -47.142319 0.0216 BFGS: 262 02:42:10 -47.141800 0.0216 BFGS: 263 02:42:10 -47.141916 0.0272 BFGS: 264 02:42:10 -47.142018 0.0238 BFGS: 265 02:42:10 -47.142079 0.0224 BFGS: 266 02:42:10 -47.142086 0.0229 BFGS: 267 02:42:10 -47.142089 0.0234 BFGS: 268 02:42:10 -47.142096 0.0237 BFGS: 269 02:42:10 -47.142111 0.0242 BFGS: 270 02:42:11 -47.142148 0.0247 BFGS: 271 02:42:11 -47.142231 0.0252 BFGS: 272 02:42:11 -47.142386 0.0250 BFGS: 273 02:42:11 -47.143051 0.0247 BFGS: 274 02:42:11 -47.143209 0.0209 BFGS: 275 02:42:11 -47.143255 0.0197 BFGS: 276 02:42:11 -47.143265 0.0191 BFGS: 277 02:42:11 -47.143274 0.0191 BFGS: 278 02:42:11 -47.143300 0.0194 BFGS: 279 02:42:11 -47.143360 0.0201 BFGS: 280 02:42:11 -47.143504 0.0220 BFGS: 281 02:42:11 -47.143796 0.0235 BFGS: 282 02:42:11 -47.144076 0.0211 BFGS: 283 02:42:11 -47.144324 0.0171 BFGS: 284 02:42:12 -47.140706 0.0122 BFGS: 285 02:42:12 -47.123797 0.0125 BFGS: 286 02:42:12 -47.114368 0.0208 BFGS: 287 02:42:12 -47.108466 0.0282 BFGS: 288 02:42:12 -47.108794 0.0251 BFGS: 289 02:42:12 -47.109248 0.0329 BFGS: 290 02:42:12 -47.100457 0.0350 BFGS: 291 02:42:12 -47.100867 0.0407 BFGS: 292 02:42:12 -47.101428 0.0398 BFGS: 293 02:42:12 -47.096518 0.0415 BFGS: 294 02:42:12 -47.092983 0.0475 BFGS: 295 02:42:12 -47.093279 0.0532 BFGS: 296 02:42:12 -47.095709 0.0536 BFGS: 297 02:42:12 -47.096138 0.0358 BFGS: 298 02:42:12 -47.096589 0.0333 BFGS: 299 02:42:12 -47.096983 0.0300 BFGS: 300 02:42:13 -47.092289 0.0260 BFGS: 301 02:42:13 -47.092472 0.0249 BFGS: 302 02:42:13 -47.092585 0.0196 BFGS: 303 02:42:13 -47.092626 0.0193 BFGS: 304 02:42:13 -47.092671 0.0208 BFGS: 305 02:42:13 -47.092690 0.0203 BFGS: 306 02:42:13 -47.092713 0.0202 BFGS: 307 02:42:13 -47.092735 0.0194 BFGS: 308 02:42:13 -47.092753 0.0213 BFGS: 309 02:42:13 -47.092765 0.0229 BFGS: 310 02:42:13 -47.092775 0.0246 BFGS: 311 02:42:13 -47.092784 0.0256 BFGS: 312 02:42:13 -47.092792 0.0266 BFGS: 313 02:42:13 -47.092799 0.0262 BFGS: 314 02:42:13 -47.092804 0.0262 BFGS: 315 02:42:13 -47.092808 0.0255 BFGS: 316 02:42:14 -47.092811 0.0258 BFGS: 317 02:42:14 -47.092812 0.0262 BFGS: 318 02:42:14 -47.092813 0.0269 BFGS: 319 02:42:14 -47.092813 0.0275 BFGS: 320 02:42:14 -47.092813 0.0280 BFGS: 321 02:42:14 -47.092813 0.0282 BFGS: 322 02:42:14 -47.092813 0.0283 BFGS: 323 02:42:14 -47.092813 0.0284 BFGS: 324 02:42:14 -47.092813 0.0283 BFGS: 325 02:42:14 -47.092813 0.0283 BFGS: 326 02:42:14 -47.092813 0.0283 BFGS: 327 02:42:14 -47.092814 0.0282 BFGS: 328 02:42:14 -47.092814 0.0282 BFGS: 329 02:42:14 -47.092814 0.0282 BFGS: 330 02:42:14 -47.092814 0.0282 BFGS: 331 02:42:14 -47.092814 0.0282 BFGS: 332 02:42:15 -47.092814 0.0282 BFGS: 333 02:42:15 -47.092814 0.0282 BFGS: 334 02:42:15 -47.092814 0.0282 BFGS: 335 02:42:15 -47.092814 0.0282 BFGS: 336 02:42:15 -47.092814 0.0282 BFGS: 337 02:42:15 -47.092814 0.0281 BFGS: 338 02:42:15 -47.092814 0.0280 BFGS: 339 02:42:15 -47.092814 0.0279 BFGS: 340 02:42:15 -47.092814 0.0278 BFGS: 341 02:42:15 -47.092815 0.0275 BFGS: 342 02:42:15 -47.092817 0.0270 BFGS: 343 02:42:15 -47.092821 0.0262 BFGS: 344 02:42:15 -47.092830 0.0250 BFGS: 345 02:42:15 -47.092855 0.0230 BFGS: 346 02:42:15 -47.092917 0.0243 BFGS: 347 02:42:15 -47.093077 0.0313 BFGS: 348 02:42:15 -47.093367 0.0417 BFGS: 349 02:42:16 -47.099271 0.0511 BFGS: 350 02:42:16 -47.099479 0.0572 BFGS: 351 02:42:16 -47.100481 0.0588 BFGS: 352 02:42:16 -47.101477 0.0556 BFGS: 353 02:42:16 -47.103099 0.0481 BFGS: 354 02:42:16 -47.104569 0.0339 BFGS: 355 02:42:16 -47.100169 0.0266 BFGS: 356 02:42:16 -47.100390 0.0267 BFGS: 357 02:42:16 -47.100454 0.0382 BFGS: 358 02:42:16 -47.100521 0.0089 BFGS: 359 02:42:16 -47.100553 0.0033 BFGS: 360 02:42:16 -47.100553 0.0014 BFGS: 361 02:42:16 -47.100553 0.0014 BFGS: 362 02:42:16 -47.100553 0.0005 BFGS: 363 02:42:16 -47.100553 0.0001 BFGS: 364 02:42:16 -47.100553 0.0001 BFGS: 365 02:42:17 -47.100553 0.0000 BFGS: 366 02:42:17 -47.100553 0.0000 BFGS: 367 02:42:17 -47.100553 0.0000 BFGS: 368 02:42:17 -47.100553 0.0000 BFGS: 369 02:42:17 -47.100553 0.0000 BFGS: 370 02:42:17 -47.100553 0.0000 BFGS: 371 02:42:17 -47.100553 0.0000 BFGS: 372 02:42:17 -47.100553 0.0000 BFGS: 373 02:42:17 -47.100553 0.0000 BFGS: 374 02:42:17 -47.100553 0.0000 Minimization converged after 374 steps. Maximum force component: 6.172750331887365e-09 eV/Angstrom Maximum stress component: 3.1392257126094e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] basis = [[0.9551769 0.91769278 0.08457131] [0.0448231 0.41769278 0.91542869] [0.5448231 0.41769278 0.08457131] [0.4551769 0.91769278 0.91542869] [0.84318814 0.2368706 0.5811105 ] [0.15681186 0.7368706 0.4188895 ] [0.34318815 0.2368706 0.4188895 ] [0.65681185 0.7368706 0.5811105 ] [0.53480933 0.22091065 0.24774015] [0.46519067 0.72091065 0.75225985] [0.03480933 0.22091065 0.75225985] [0.96519067 0.72091065 0.24774015]] cellpar = Cell([[4.336412079951772, -2.7187957481038732e-17, 1.721746735320572], [4.44342634008938e-18, 4.614396513132218, 2.1497947000596955e-17], [-1.1146416035199744, 1.2618441708684524e-17, 2.8073497767349935]]) forces = [[ 9.94527634e-13 -2.36858280e-09 1.51133970e-09] [-9.94527634e-13 -2.36858280e-09 -1.51133970e-09] [-4.23467972e-10 -3.85125216e-09 8.11193545e-10] [ 4.23467972e-10 -3.85125216e-09 -8.11193545e-10] [-1.13772995e-09 1.13290474e-10 3.15941220e-10] [ 1.13772995e-09 1.13290474e-10 -3.15941220e-10] [-5.24488255e-09 2.35323529e-10 1.27277466e-10] [ 5.24488255e-09 2.35323529e-10 -1.27277466e-10] [ 6.17275033e-09 4.26818585e-09 -2.21316187e-09] [-6.17275033e-09 4.26818585e-09 2.21316187e-09] [ 2.82210337e-10 1.60304341e-09 1.98751034e-09] [-2.82210337e-10 1.60304341e-09 -1.98751034e-09]] stress = [-1.58445523e-10 3.13922571e-10 3.45171849e-11 6.63168096e-29 -1.94225432e-11 4.66864304e-28] energy per atom = -3.896001730241524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_oP12_29_2a_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.