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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 15:56:40 -43.993470 1.818605 BFGS: 1 15:56:40 -44.142981 1.032621 BFGS: 2 15:56:40 -44.272671 0.903767 BFGS: 3 15:56:40 -44.374694 0.938388 BFGS: 4 15:56:40 -44.447781 0.677152 BFGS: 5 15:56:40 -44.521199 0.603182 BFGS: 6 15:56:40 -44.581940 0.474483 BFGS: 7 15:56:40 -44.619905 0.311415 BFGS: 8 15:56:40 -44.630533 0.180285 BFGS: 9 15:56:40 -44.627064 0.182387 BFGS: 10 15:56:40 -44.635821 0.170553 BFGS: 11 15:56:40 -44.641594 0.136465 BFGS: 12 15:56:40 -44.644663 0.130384 BFGS: 13 15:56:41 -44.647389 0.135813 BFGS: 14 15:56:41 -44.646339 0.167025 BFGS: 15 15:56:41 -44.653966 0.191565 BFGS: 16 15:56:41 -44.664241 0.219141 BFGS: 17 15:56:42 -44.671285 0.239151 BFGS: 18 15:56:42 -44.681728 0.242483 BFGS: 19 15:56:42 -44.692055 0.246856 BFGS: 20 15:56:43 -44.699818 0.251195 BFGS: 21 15:56:43 -44.710367 0.257115 BFGS: 22 15:56:43 -44.720505 0.262156 BFGS: 23 15:56:44 -44.727830 0.269967 BFGS: 24 15:56:44 -44.738201 0.275021 BFGS: 25 15:56:44 -44.750605 0.282126 BFGS: 26 15:56:45 -44.766690 0.286075 BFGS: 27 15:56:45 -44.776769 0.312282 BFGS: 28 15:56:46 -44.786583 0.336896 BFGS: 29 15:56:46 -44.796736 0.362600 BFGS: 30 15:56:47 -44.806828 0.385015 BFGS: 31 15:56:47 -44.819452 0.409404 BFGS: 32 15:56:47 -44.829582 0.428553 BFGS: 33 15:56:47 -44.842648 0.450877 BFGS: 34 15:56:47 -44.854496 0.465411 BFGS: 35 15:56:48 -44.866164 0.485313 BFGS: 36 15:56:48 -44.877759 0.501250 BFGS: 37 15:56:48 -44.889990 0.517659 BFGS: 38 15:56:48 -44.908604 0.530681 BFGS: 39 15:56:48 -44.922688 0.541526 BFGS: 40 15:56:48 -44.938020 0.554998 BFGS: 41 15:56:48 -44.951774 0.564751 BFGS: 42 15:56:48 -44.965813 0.575955 BFGS: 43 15:56:48 -44.992868 0.580628 BFGS: 44 15:56:48 -45.007970 0.591417 BFGS: 45 15:56:48 -45.024821 0.597168 BFGS: 46 15:56:48 -45.044372 0.604852 BFGS: 47 15:56:48 -45.059925 0.606961 BFGS: 48 15:56:48 -45.076462 0.611404 BFGS: 49 15:56:48 -45.096326 0.610945 BFGS: 50 15:56:48 -45.113057 0.609552 BFGS: 51 15:56:48 -45.138291 0.603936 BFGS: 52 15:56:48 -45.155590 0.600547 BFGS: 53 15:56:48 -45.173186 0.591438 BFGS: 54 15:56:48 -45.190403 0.582430 BFGS: 55 15:56:49 -45.207310 0.569141 BFGS: 56 15:56:49 -45.224191 0.554327 BFGS: 57 15:56:49 -45.241384 0.535298 BFGS: 58 15:56:49 -45.264945 0.514772 BFGS: 59 15:56:49 -45.293039 0.492732 BFGS: 60 15:56:49 -45.308412 0.468532 BFGS: 61 15:56:49 -45.327338 0.444177 BFGS: 62 15:56:49 -45.342834 0.415323 BFGS: 63 15:56:49 -45.359620 0.387223 BFGS: 64 15:56:49 -45.386644 0.355544 BFGS: 65 15:56:49 -45.402297 0.391539 BFGS: 66 15:56:49 -45.416413 0.394060 BFGS: 67 15:56:49 -45.433280 0.426591 BFGS: 68 15:56:49 -45.449424 0.421565 BFGS: 69 15:56:49 -45.476231 0.432701 BFGS: 70 15:56:49 -45.502235 0.394742 BFGS: 71 15:56:49 -45.528648 0.303618 BFGS: 72 15:56:49 -45.545005 0.311948 BFGS: 73 15:56:49 -45.556173 0.251895 BFGS: 74 15:56:49 -45.564908 0.206952 BFGS: 75 15:56:50 -45.570881 0.190894 BFGS: 76 15:56:50 -45.577683 0.191638 BFGS: 77 15:56:50 -45.581834 0.182037 BFGS: 78 15:56:50 -45.591360 0.243535 BFGS: 79 15:56:50 -45.602818 0.332698 BFGS: 80 15:56:50 -45.612815 0.388471 BFGS: 81 15:56:50 -45.624925 0.428122 BFGS: 82 15:56:50 -45.640578 0.461180 BFGS: 83 15:56:50 -45.670846 0.480007 BFGS: 84 15:56:51 -45.681308 0.506125 BFGS: 85 15:56:51 -45.692603 0.510764 BFGS: 86 15:56:52 -45.707200 0.528140 BFGS: 87 15:56:52 -45.719486 0.513355 BFGS: 88 15:56:52 -45.736598 0.527616 BFGS: 89 15:56:53 -45.748904 0.479200 BFGS: 90 15:56:53 -45.760621 0.495761 BFGS: 91 15:56:53 -45.771583 0.398050 BFGS: 92 15:56:53 -45.780884 0.407717 BFGS: 93 15:56:53 -45.792744 0.280925 BFGS: 94 15:56:53 -45.810975 0.256805 BFGS: 95 15:56:54 -45.823291 0.205892 BFGS: 96 15:56:54 -45.827363 0.233933 BFGS: 97 15:56:54 -45.845199 0.251606 BFGS: 98 15:56:54 -45.851003 0.243023 BFGS: 99 15:56:55 -45.903121 0.279982 BFGS: 100 15:56:55 -45.896709 0.269766 BFGS: 101 15:56:56 -45.913682 0.394177 BFGS: 102 15:56:56 -45.926104 0.345425 BFGS: 103 15:56:57 -45.930656 0.269388 BFGS: 104 15:56:57 -45.953508 0.172545 BFGS: 105 15:56:58 -45.968917 0.166239 BFGS: 106 15:56:58 -45.977831 0.130755 BFGS: 107 15:56:59 -45.984609 0.133943 BFGS: 108 15:56:59 -45.987079 0.132750 BFGS: 109 15:57:00 -45.985517 0.134129 BFGS: 110 15:57:00 -45.989334 0.195806 BFGS: 111 15:57:01 -45.991050 0.205904 BFGS: 112 15:57:01 -46.000518 0.175993 BFGS: 113 15:57:01 -46.005672 0.221655 BFGS: 114 15:57:01 -46.012339 0.206071 BFGS: 115 15:57:02 -46.018540 0.189853 BFGS: 116 15:57:02 -46.035404 0.150093 BFGS: 117 15:57:02 -46.041294 0.166142 BFGS: 118 15:57:02 -46.048220 0.182188 BFGS: 119 15:57:03 -46.055474 0.187114 BFGS: 120 15:57:03 -46.057618 0.201718 BFGS: 121 15:57:04 -46.064540 0.208943 BFGS: 122 15:57:04 -46.065652 0.213884 BFGS: 123 15:57:04 -46.073092 0.223118 BFGS: 124 15:57:05 -46.080344 0.215015 BFGS: 125 15:57:05 -46.086614 0.235822 BFGS: 126 15:57:05 -46.093766 0.223012 BFGS: 127 15:57:06 -46.102382 0.234436 BFGS: 128 15:57:06 -46.109856 0.232467 BFGS: 129 15:57:07 -46.118027 0.235414 BFGS: 130 15:57:07 -46.131169 0.238330 BFGS: 131 15:57:07 -46.142078 0.242954 BFGS: 132 15:57:07 -46.151480 0.244938 BFGS: 133 15:57:08 -46.158465 0.246151 BFGS: 134 15:57:08 -46.169380 0.249827 BFGS: 135 15:57:08 -46.179936 0.252826 BFGS: 136 15:57:08 -46.188612 0.255976 BFGS: 137 15:57:09 -46.198133 0.253371 BFGS: 138 15:57:09 -46.207007 0.254642 BFGS: 139 15:57:09 -46.215946 0.251509 BFGS: 140 15:57:10 -46.230386 0.248446 BFGS: 141 15:57:10 -46.239482 0.243426 BFGS: 142 15:57:10 -46.249840 0.240379 BFGS: 143 15:57:11 -46.254829 0.226060 BFGS: 144 15:57:11 -46.263234 0.219651 BFGS: 145 15:57:11 -46.271254 0.208393 BFGS: 146 15:57:12 -46.279658 0.190464 BFGS: 147 15:57:12 -46.291491 0.177716 BFGS: 148 15:57:13 -46.273994 0.227657 BFGS: 149 15:57:13 -46.279701 0.215705 BFGS: 150 15:57:13 -46.282600 0.185226 BFGS: 151 15:57:14 -46.292589 0.190557 BFGS: 152 15:57:14 -46.297826 0.197647 BFGS: 153 15:57:14 -46.301145 0.147349 BFGS: 154 15:57:15 -46.307553 0.185417 BFGS: 155 15:57:15 -46.309544 0.176625 BFGS: 156 15:57:15 -46.315553 0.186234 BFGS: 157 15:57:15 -46.324213 0.246683 BFGS: 158 15:57:15 -46.333740 0.289953 BFGS: 159 15:57:15 -46.346202 0.225379 BFGS: 160 15:57:15 -46.352740 0.174819 BFGS: 161 15:57:15 -46.357433 0.153128 BFGS: 162 15:57:16 -46.363742 0.157709 BFGS: 163 15:57:16 -46.368292 0.163379 BFGS: 164 15:57:16 -46.339342 0.225089 BFGS: 165 15:57:16 -46.353343 0.213462 BFGS: 166 15:57:16 -46.363616 0.203373 BFGS: 167 15:57:16 -46.342378 0.266226 BFGS: 168 15:57:16 -46.363013 0.414630 BFGS: 169 15:57:16 -46.380534 0.444654 BFGS: 170 15:57:17 -46.390109 0.424855 BFGS: 171 15:57:17 -46.408988 0.402505 BFGS: 172 15:57:17 -46.427776 0.355393 BFGS: 173 15:57:17 -46.443534 0.333704 BFGS: 174 15:57:17 -46.455960 0.317579 BFGS: 175 15:57:18 -46.469857 0.297897 BFGS: 176 15:57:18 -46.481131 0.280983 BFGS: 177 15:57:18 -46.520235 0.379741 BFGS: 178 15:57:18 -46.531145 0.433008 BFGS: 179 15:57:19 -46.575509 0.513648 BFGS: 180 15:57:19 -46.584858 0.578006 BFGS: 181 15:57:20 -46.599780 0.723981 BFGS: 182 15:57:20 -46.614212 0.706212 BFGS: 183 15:57:21 -46.634076 0.722031 BFGS: 184 15:57:21 -46.653293 0.667073 BFGS: 185 15:57:22 -46.673981 0.601739 BFGS: 186 15:57:22 -46.693640 0.526763 BFGS: 187 15:57:22 -46.751766 0.459603 BFGS: 188 15:57:22 -46.790125 0.351946 BFGS: 189 15:57:23 -46.829068 0.324142 BFGS: 190 15:57:23 -46.858448 0.339331 BFGS: 191 15:57:23 -46.883532 0.363134 BFGS: 192 15:57:23 -46.904675 0.382248 BFGS: 193 15:57:24 -46.934893 0.390997 BFGS: 194 15:57:24 -46.948542 0.390172 BFGS: 195 15:57:24 -46.971911 0.384849 BFGS: 196 15:57:24 -46.997911 0.362990 BFGS: 197 15:57:25 -47.022640 0.340379 BFGS: 198 15:57:25 -47.039494 0.297116 BFGS: 199 15:57:25 -47.069205 0.268447 BFGS: 200 15:57:25 -47.069028 0.253318 BFGS: 201 15:57:26 -47.072521 0.173670 BFGS: 202 15:57:26 -47.074443 0.143039 BFGS: 203 15:57:26 -47.076102 0.110226 BFGS: 204 15:57:26 -47.082672 0.135860 BFGS: 205 15:57:26 -47.088797 0.184633 BFGS: 206 15:57:27 -47.091613 0.198241 BFGS: 207 15:57:27 -47.092845 0.155595 BFGS: 208 15:57:27 -47.094243 0.112806 BFGS: 209 15:57:27 -47.096163 0.113720 BFGS: 210 15:57:27 -47.097140 0.112114 BFGS: 211 15:57:27 -47.098434 0.126069 BFGS: 212 15:57:27 -47.099861 0.134495 BFGS: 213 15:57:28 -47.101200 0.139306 BFGS: 214 15:57:28 -47.102455 0.145471 BFGS: 215 15:57:28 -47.103940 0.144559 BFGS: 216 15:57:28 -47.106276 0.129168 BFGS: 217 15:57:28 -47.108428 0.084770 BFGS: 218 15:57:29 -47.109463 0.075898 BFGS: 219 15:57:29 -47.109977 0.074957 BFGS: 220 15:57:30 -47.110666 0.083525 BFGS: 221 15:57:30 -47.118991 0.091417 BFGS: 222 15:57:30 -47.125757 0.096918 BFGS: 223 15:57:30 -47.127103 0.074751 BFGS: 224 15:57:31 -47.128203 0.040489 BFGS: 225 15:57:31 -47.128318 0.032004 BFGS: 226 15:57:31 -47.128964 0.038067 BFGS: 227 15:57:31 -47.129266 0.049179 BFGS: 228 15:57:32 -47.130143 0.061982 BFGS: 229 15:57:32 -47.136406 0.059601 BFGS: 230 15:57:32 -47.137618 0.055620 BFGS: 231 15:57:32 -47.138065 0.047784 BFGS: 232 15:57:33 -47.138258 0.041809 BFGS: 233 15:57:33 -47.138332 0.044375 BFGS: 234 15:57:33 -47.138659 0.050941 BFGS: 235 15:57:34 -47.139078 0.049213 BFGS: 236 15:57:34 -47.139220 0.046458 BFGS: 237 15:57:35 -47.139417 0.040133 BFGS: 238 15:57:35 -47.140135 0.039740 BFGS: 239 15:57:35 -47.140163 0.042805 BFGS: 240 15:57:35 -47.140207 0.042651 BFGS: 241 15:57:36 -47.140383 0.043973 BFGS: 242 15:57:36 -47.140665 0.041332 BFGS: 243 15:57:36 -47.141107 0.036419 BFGS: 244 15:57:36 -47.141444 0.027869 BFGS: 245 15:57:36 -47.141553 0.022169 BFGS: 246 15:57:36 -47.141569 0.021543 BFGS: 247 15:57:37 -47.141575 0.021905 BFGS: 248 15:57:37 -47.141582 0.022721 BFGS: 249 15:57:37 -47.141590 0.023694 BFGS: 250 15:57:37 -47.141614 0.025894 BFGS: 251 15:57:38 -47.141665 0.029075 BFGS: 252 15:57:38 -47.141779 0.035770 BFGS: 253 15:57:38 -47.141964 0.039016 BFGS: 254 15:57:38 -47.142154 0.034496 BFGS: 255 15:57:38 -47.142237 0.028636 BFGS: 256 15:57:39 -47.142252 0.025317 BFGS: 257 15:57:39 -47.142256 0.024258 BFGS: 258 15:57:39 -47.142260 0.023396 BFGS: 259 15:57:39 -47.142267 0.022398 BFGS: 260 15:57:40 -47.142283 0.020897 BFGS: 261 15:57:40 -47.142319 0.021622 BFGS: 262 15:57:40 -47.141800 0.021649 BFGS: 263 15:57:40 -47.141916 0.027208 BFGS: 264 15:57:40 -47.142018 0.023797 BFGS: 265 15:57:41 -47.142079 0.022363 BFGS: 266 15:57:41 -47.142086 0.022930 BFGS: 267 15:57:41 -47.142089 0.023391 BFGS: 268 15:57:41 -47.142096 0.023680 BFGS: 269 15:57:42 -47.142111 0.024202 BFGS: 270 15:57:42 -47.142148 0.024717 BFGS: 271 15:57:42 -47.142231 0.025221 BFGS: 272 15:57:42 -47.142386 0.025033 BFGS: 273 15:57:42 -47.143051 0.024735 BFGS: 274 15:57:43 -47.143209 0.020928 BFGS: 275 15:57:43 -47.143255 0.019650 BFGS: 276 15:57:43 -47.143265 0.019132 BFGS: 277 15:57:44 -47.143274 0.019130 BFGS: 278 15:57:44 -47.143300 0.019442 BFGS: 279 15:57:44 -47.143359 0.020134 BFGS: 280 15:57:45 -47.143504 0.021980 BFGS: 281 15:57:45 -47.143796 0.023479 BFGS: 282 15:57:45 -47.144075 0.021101 BFGS: 283 15:57:45 -47.144324 0.017110 BFGS: 284 15:57:46 -47.140706 0.012204 BFGS: 285 15:57:46 -47.123797 0.012482 BFGS: 286 15:57:46 -47.114369 0.020770 BFGS: 287 15:57:47 -47.108466 0.028163 BFGS: 288 15:57:47 -47.108794 0.025056 BFGS: 289 15:57:47 -47.109248 0.032861 BFGS: 290 15:57:48 -47.100457 0.035038 BFGS: 291 15:57:48 -47.100867 0.040677 BFGS: 292 15:57:48 -47.101428 0.039778 BFGS: 293 15:57:49 -47.096518 0.041502 BFGS: 294 15:57:49 -47.092983 0.047547 BFGS: 295 15:57:50 -47.093280 0.053157 BFGS: 296 15:57:50 -47.095707 0.053553 BFGS: 297 15:57:50 -47.096137 0.035783 BFGS: 298 15:57:50 -47.096589 0.033445 BFGS: 299 15:57:50 -47.096982 0.030128 BFGS: 300 15:57:51 -47.092288 0.026142 BFGS: 301 15:57:51 -47.092471 0.025029 BFGS: 302 15:57:51 -47.092584 0.019587 BFGS: 303 15:57:51 -47.092626 0.019309 BFGS: 304 15:57:52 -47.092671 0.020828 BFGS: 305 15:57:52 -47.092690 0.020296 BFGS: 306 15:57:52 -47.092714 0.020261 BFGS: 307 15:57:53 -47.092735 0.019446 BFGS: 308 15:57:53 -47.092754 0.021306 BFGS: 309 15:57:53 -47.092766 0.022967 BFGS: 310 15:57:54 -47.092776 0.024614 BFGS: 311 15:57:54 -47.092785 0.025649 BFGS: 312 15:57:54 -47.092793 0.026658 BFGS: 313 15:57:55 -47.092800 0.026208 BFGS: 314 15:57:55 -47.092805 0.026176 BFGS: 315 15:57:56 -47.092809 0.025547 BFGS: 316 15:57:56 -47.092812 0.025781 BFGS: 317 15:57:56 -47.092814 0.026263 BFGS: 318 15:57:57 -47.092815 0.026958 BFGS: 319 15:57:57 -47.092815 0.027554 BFGS: 320 15:57:57 -47.092815 0.028002 BFGS: 321 15:57:57 -47.092815 0.028266 BFGS: 322 15:57:58 -47.092815 0.028376 BFGS: 323 15:57:58 -47.092815 0.028390 BFGS: 324 15:57:58 -47.092815 0.028364 BFGS: 325 15:57:59 -47.092815 0.028332 BFGS: 326 15:57:59 -47.092815 0.028303 BFGS: 327 15:57:59 -47.092815 0.028285 BFGS: 328 15:57:59 -47.092815 0.028268 BFGS: 329 15:58:00 -47.092815 0.028266 BFGS: 330 15:58:00 -47.092815 0.028249 BFGS: 331 15:58:00 -47.092815 0.028234 BFGS: 332 15:58:01 -47.092815 0.028204 BFGS: 333 15:58:01 -47.092815 0.028159 BFGS: 334 15:58:01 -47.092815 0.028083 BFGS: 335 15:58:02 -47.092815 0.027962 BFGS: 336 15:58:02 -47.092816 0.027764 BFGS: 337 15:58:02 -47.092817 0.027445 BFGS: 338 15:58:03 -47.092818 0.026926 BFGS: 339 15:58:03 -47.092823 0.026083 BFGS: 340 15:58:03 -47.092834 0.024707 BFGS: 341 15:58:03 -47.092862 0.022458 BFGS: 342 15:58:04 -47.092932 0.024462 BFGS: 343 15:58:04 -47.093112 0.031593 BFGS: 344 15:58:04 -47.093455 0.041616 BFGS: 345 15:58:05 -47.099476 0.053059 BFGS: 346 15:58:05 -47.099715 0.058068 BFGS: 347 15:58:05 -47.100741 0.058683 BFGS: 348 15:58:06 -47.101747 0.054563 BFGS: 349 15:58:06 -47.103344 0.046248 BFGS: 350 15:58:06 -47.104716 0.031158 BFGS: 351 15:58:07 -47.100236 0.028493 BFGS: 352 15:58:07 -47.100363 0.030876 BFGS: 353 15:58:08 -47.100473 0.033577 BFGS: 354 15:58:08 -47.100523 0.007555 BFGS: 355 15:58:08 -47.100553 0.002833 BFGS: 356 15:58:09 -47.100553 0.001404 BFGS: 357 15:58:09 -47.100553 0.001319 BFGS: 358 15:58:10 -47.100553 0.000341 BFGS: 359 15:58:10 -47.100553 0.000076 BFGS: 360 15:58:10 -47.100553 0.000039 BFGS: 361 15:58:11 -47.100553 0.000034 BFGS: 362 15:58:11 -47.100553 0.000023 BFGS: 363 15:58:11 -47.100553 0.000003 BFGS: 364 15:58:12 -47.100553 0.000001 BFGS: 365 15:58:12 -47.100553 0.000001 BFGS: 366 15:58:12 -47.100553 0.000000 BFGS: 367 15:58:13 -47.100553 0.000000 BFGS: 368 15:58:13 -47.100553 0.000000 BFGS: 369 15:58:13 -47.100553 0.000000 Minimization converged after 369 steps. Maximum force component: 1.0259571910881837e-08 eV/Angstrom Maximum stress component: 4.158435479220412e-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 0.91754799 0.08457131] [0.0448231 0.41754799 0.91542869] [0.5448231 0.41754799 0.08457131] [0.4551769 0.91754799 0.91542869] [0.84318815 0.23672581 0.5811105 ] [0.15681185 0.73672581 0.4188895 ] [0.34318815 0.23672581 0.4188895 ] [0.65681185 0.73672581 0.5811105 ] [0.53480933 0.22076586 0.24774015] [0.46519067 0.72076586 0.75225985] [0.03480933 0.22076586 0.75225985] [0.96519067 0.72076586 0.24774015]] cellpar = Cell([[4.336465669519224, 3.831304498859282e-17, 1.7216117588496396], [-7.890421367112222e-18, 4.614396514028829, -4.3171626847971386e-17], [-1.1145542210840667, -2.1512638950219957e-17, 2.807384468938114]]) forces = [[-2.37265595e-10 -3.33671895e-09 2.04061926e-09] [ 2.37265595e-10 -3.33671895e-09 -2.04061926e-09] [-8.12399889e-10 -5.06007089e-09 7.04746282e-10] [ 8.12399889e-10 -5.06007089e-09 -7.04746282e-10] [-1.17261248e-09 -1.50032908e-10 1.76030648e-09] [ 1.17261248e-09 -1.50032908e-10 -1.76030648e-09] [-8.31389591e-09 8.27299523e-10 -2.32637265e-11] [ 8.31389591e-09 8.27299523e-10 2.32637265e-11] [ 1.02595719e-08 5.13859426e-09 -3.13247036e-09] [-1.02595719e-08 5.13859426e-09 3.13247036e-09] [-5.35959254e-10 2.58092670e-09 1.20569731e-09] [ 5.35959254e-10 2.58092670e-09 -1.20569731e-09]] stress = [-2.27957614e-10 4.15843548e-10 2.43515339e-11 -1.43837227e-28 -1.21003883e-11 -1.12197645e-27] energy per atom = -3.8960017302416925 =============================================== 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.