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 15:15:48 -43.993470 1.818605 BFGS: 1 15:15:48 -44.142981 1.032621 BFGS: 2 15:15:48 -44.272671 0.903767 BFGS: 3 15:15:48 -44.374694 0.938388 BFGS: 4 15:15:48 -44.447781 0.677152 BFGS: 5 15:15:48 -44.521199 0.603182 BFGS: 6 15:15:48 -44.581940 0.474483 BFGS: 7 15:15:48 -44.619905 0.311415 BFGS: 8 15:15:48 -44.630533 0.180285 BFGS: 9 15:15:48 -44.627064 0.182387 BFGS: 10 15:15:48 -44.635821 0.170553 BFGS: 11 15:15:48 -44.641594 0.136465 BFGS: 12 15:15:48 -44.644663 0.130384 BFGS: 13 15:15:49 -44.647389 0.135813 BFGS: 14 15:15:49 -44.646339 0.167025 BFGS: 15 15:15:49 -44.653966 0.191565 BFGS: 16 15:15:49 -44.664241 0.219141 BFGS: 17 15:15:49 -44.671285 0.239151 BFGS: 18 15:15:49 -44.681728 0.242483 BFGS: 19 15:15:49 -44.692055 0.246856 BFGS: 20 15:15:49 -44.699818 0.251195 BFGS: 21 15:15:49 -44.710367 0.257115 BFGS: 22 15:15:49 -44.720505 0.262156 BFGS: 23 15:15:49 -44.727830 0.269967 BFGS: 24 15:15:49 -44.738201 0.275021 BFGS: 25 15:15:49 -44.750605 0.282126 BFGS: 26 15:15:49 -44.766690 0.286075 BFGS: 27 15:15:49 -44.776769 0.312282 BFGS: 28 15:15:49 -44.786583 0.336896 BFGS: 29 15:15:49 -44.796736 0.362600 BFGS: 30 15:15:49 -44.806828 0.385015 BFGS: 31 15:15:49 -44.819452 0.409404 BFGS: 32 15:15:49 -44.829582 0.428553 BFGS: 33 15:15:49 -44.842648 0.450877 BFGS: 34 15:15:49 -44.854496 0.465411 BFGS: 35 15:15:49 -44.866164 0.485313 BFGS: 36 15:15:50 -44.877759 0.501250 BFGS: 37 15:15:50 -44.889990 0.517659 BFGS: 38 15:15:50 -44.908604 0.530681 BFGS: 39 15:15:50 -44.922688 0.541526 BFGS: 40 15:15:50 -44.938020 0.554998 BFGS: 41 15:15:50 -44.951774 0.564751 BFGS: 42 15:15:50 -44.965813 0.575955 BFGS: 43 15:15:50 -44.992868 0.580628 BFGS: 44 15:15:50 -45.007970 0.591417 BFGS: 45 15:15:50 -45.024821 0.597168 BFGS: 46 15:15:50 -45.044372 0.604852 BFGS: 47 15:15:50 -45.059925 0.606961 BFGS: 48 15:15:50 -45.076462 0.611404 BFGS: 49 15:15:50 -45.096326 0.610945 BFGS: 50 15:15:51 -45.113057 0.609552 BFGS: 51 15:15:51 -45.138291 0.603936 BFGS: 52 15:15:51 -45.155590 0.600547 BFGS: 53 15:15:51 -45.173186 0.591438 BFGS: 54 15:15:51 -45.190403 0.582430 BFGS: 55 15:15:51 -45.207310 0.569141 BFGS: 56 15:15:51 -45.224191 0.554327 BFGS: 57 15:15:51 -45.241384 0.535298 BFGS: 58 15:15:51 -45.264945 0.514772 BFGS: 59 15:15:51 -45.293039 0.492732 BFGS: 60 15:15:51 -45.308412 0.468532 BFGS: 61 15:15:52 -45.327338 0.444177 BFGS: 62 15:15:52 -45.342834 0.415323 BFGS: 63 15:15:52 -45.359620 0.387223 BFGS: 64 15:15:52 -45.386644 0.355544 BFGS: 65 15:15:52 -45.402297 0.391539 BFGS: 66 15:15:52 -45.416413 0.394060 BFGS: 67 15:15:52 -45.433280 0.426591 BFGS: 68 15:15:52 -45.449424 0.421565 BFGS: 69 15:15:52 -45.476231 0.432701 BFGS: 70 15:15:52 -45.502235 0.394742 BFGS: 71 15:15:52 -45.528648 0.303618 BFGS: 72 15:15:53 -45.545005 0.311948 BFGS: 73 15:15:53 -45.556173 0.251895 BFGS: 74 15:15:53 -45.564908 0.206952 BFGS: 75 15:15:53 -45.570881 0.190894 BFGS: 76 15:15:53 -45.577683 0.191638 BFGS: 77 15:15:53 -45.581834 0.182037 BFGS: 78 15:15:53 -45.591360 0.243535 BFGS: 79 15:15:53 -45.602818 0.332698 BFGS: 80 15:15:53 -45.612815 0.388471 BFGS: 81 15:15:53 -45.624925 0.428122 BFGS: 82 15:15:54 -45.640578 0.461180 BFGS: 83 15:15:54 -45.670846 0.480007 BFGS: 84 15:15:54 -45.681308 0.506125 BFGS: 85 15:15:54 -45.692603 0.510764 BFGS: 86 15:15:54 -45.707200 0.528140 BFGS: 87 15:15:54 -45.719486 0.513355 BFGS: 88 15:15:55 -45.736598 0.527616 BFGS: 89 15:15:55 -45.748904 0.479200 BFGS: 90 15:15:55 -45.760621 0.495761 BFGS: 91 15:15:55 -45.771583 0.398050 BFGS: 92 15:15:56 -45.780884 0.407717 BFGS: 93 15:15:56 -45.792744 0.280925 BFGS: 94 15:15:56 -45.810975 0.256805 BFGS: 95 15:15:56 -45.823291 0.205892 BFGS: 96 15:15:56 -45.827363 0.233933 BFGS: 97 15:15:57 -45.845199 0.251606 BFGS: 98 15:15:57 -45.851003 0.243023 BFGS: 99 15:15:57 -45.903121 0.279982 BFGS: 100 15:15:57 -45.896709 0.269766 BFGS: 101 15:15:57 -45.913682 0.394177 BFGS: 102 15:15:58 -45.926104 0.345425 BFGS: 103 15:15:58 -45.930656 0.269388 BFGS: 104 15:15:58 -45.953508 0.172545 BFGS: 105 15:15:58 -45.968917 0.166239 BFGS: 106 15:15:58 -45.977831 0.130755 BFGS: 107 15:15:59 -45.984609 0.133943 BFGS: 108 15:15:59 -45.987079 0.132750 BFGS: 109 15:15:59 -45.985517 0.134129 BFGS: 110 15:15:59 -45.989334 0.195806 BFGS: 111 15:15:59 -45.991050 0.205904 BFGS: 112 15:15:59 -46.000518 0.175993 BFGS: 113 15:16:00 -46.005672 0.221655 BFGS: 114 15:16:00 -46.012339 0.206071 BFGS: 115 15:16:00 -46.018540 0.189853 BFGS: 116 15:16:00 -46.035404 0.150093 BFGS: 117 15:16:00 -46.041294 0.166142 BFGS: 118 15:16:00 -46.048220 0.182188 BFGS: 119 15:16:01 -46.055474 0.187114 BFGS: 120 15:16:01 -46.057618 0.201718 BFGS: 121 15:16:01 -46.064540 0.208943 BFGS: 122 15:16:01 -46.065652 0.213884 BFGS: 123 15:16:02 -46.073092 0.223118 BFGS: 124 15:16:02 -46.080343 0.215015 BFGS: 125 15:16:02 -46.086614 0.235822 BFGS: 126 15:16:02 -46.093766 0.223012 BFGS: 127 15:16:02 -46.102382 0.234436 BFGS: 128 15:16:03 -46.109856 0.232467 BFGS: 129 15:16:03 -46.118027 0.235414 BFGS: 130 15:16:03 -46.131169 0.238330 BFGS: 131 15:16:03 -46.142078 0.242954 BFGS: 132 15:16:03 -46.151480 0.244938 BFGS: 133 15:16:04 -46.158465 0.246151 BFGS: 134 15:16:04 -46.169380 0.249827 BFGS: 135 15:16:04 -46.179936 0.252826 BFGS: 136 15:16:04 -46.188612 0.255976 BFGS: 137 15:16:04 -46.198133 0.253371 BFGS: 138 15:16:05 -46.207007 0.254642 BFGS: 139 15:16:05 -46.215946 0.251509 BFGS: 140 15:16:05 -46.230386 0.248446 BFGS: 141 15:16:05 -46.239482 0.243426 BFGS: 142 15:16:05 -46.249840 0.240379 BFGS: 143 15:16:06 -46.254829 0.226060 BFGS: 144 15:16:06 -46.263234 0.219651 BFGS: 145 15:16:06 -46.271254 0.208393 BFGS: 146 15:16:06 -46.279658 0.190464 BFGS: 147 15:16:07 -46.291491 0.177716 BFGS: 148 15:16:07 -46.273994 0.227657 BFGS: 149 15:16:07 -46.279701 0.215705 BFGS: 150 15:16:07 -46.282600 0.185226 BFGS: 151 15:16:07 -46.292589 0.190557 BFGS: 152 15:16:08 -46.297826 0.197647 BFGS: 153 15:16:08 -46.301145 0.147348 BFGS: 154 15:16:08 -46.307553 0.185417 BFGS: 155 15:16:08 -46.309544 0.176625 BFGS: 156 15:16:08 -46.315553 0.186235 BFGS: 157 15:16:08 -46.324213 0.246683 BFGS: 158 15:16:09 -46.333740 0.289954 BFGS: 159 15:16:09 -46.346202 0.225380 BFGS: 160 15:16:09 -46.352740 0.174820 BFGS: 161 15:16:09 -46.357433 0.153129 BFGS: 162 15:16:10 -46.363742 0.157710 BFGS: 163 15:16:10 -46.368292 0.163379 BFGS: 164 15:16:10 -46.339342 0.225090 BFGS: 165 15:16:10 -46.353343 0.213464 BFGS: 166 15:16:10 -46.363616 0.203375 BFGS: 167 15:16:10 -46.342378 0.266226 BFGS: 168 15:16:11 -46.363013 0.414629 BFGS: 169 15:16:11 -46.380534 0.444653 BFGS: 170 15:16:11 -46.390109 0.424854 BFGS: 171 15:16:11 -46.408988 0.402504 BFGS: 172 15:16:12 -46.427776 0.355392 BFGS: 173 15:16:12 -46.443534 0.333702 BFGS: 174 15:16:12 -46.455960 0.317577 BFGS: 175 15:16:12 -46.469857 0.297894 BFGS: 176 15:16:13 -46.481131 0.280980 BFGS: 177 15:16:13 -46.520235 0.379739 BFGS: 178 15:16:13 -46.531145 0.433004 BFGS: 179 15:16:13 -46.575509 0.513646 BFGS: 180 15:16:13 -46.584858 0.578006 BFGS: 181 15:16:14 -46.599780 0.723977 BFGS: 182 15:16:14 -46.614213 0.706208 BFGS: 183 15:16:14 -46.634076 0.722032 BFGS: 184 15:16:14 -46.653293 0.667076 BFGS: 185 15:16:15 -46.673981 0.601744 BFGS: 186 15:16:15 -46.693640 0.526770 BFGS: 187 15:16:15 -46.751767 0.459610 BFGS: 188 15:16:15 -46.790125 0.351952 BFGS: 189 15:16:15 -46.829069 0.324145 BFGS: 190 15:16:15 -46.858449 0.339333 BFGS: 191 15:16:15 -46.883533 0.363135 BFGS: 192 15:16:15 -46.904676 0.382248 BFGS: 193 15:16:16 -46.934893 0.390997 BFGS: 194 15:16:16 -46.948543 0.390171 BFGS: 195 15:16:16 -46.971912 0.384847 BFGS: 196 15:16:16 -46.997912 0.362986 BFGS: 197 15:16:17 -47.022641 0.340374 BFGS: 198 15:16:17 -47.039495 0.297120 BFGS: 199 15:16:17 -47.069206 0.268454 BFGS: 200 15:16:17 -47.069028 0.253318 BFGS: 201 15:16:18 -47.072521 0.173666 BFGS: 202 15:16:18 -47.074443 0.143037 BFGS: 203 15:16:18 -47.076103 0.110223 BFGS: 204 15:16:18 -47.082672 0.135858 BFGS: 205 15:16:19 -47.088797 0.184632 BFGS: 206 15:16:19 -47.091614 0.198244 BFGS: 207 15:16:19 -47.092845 0.155605 BFGS: 208 15:16:19 -47.094243 0.112805 BFGS: 209 15:16:20 -47.096164 0.113717 BFGS: 210 15:16:20 -47.097140 0.112114 BFGS: 211 15:16:20 -47.098434 0.126073 BFGS: 212 15:16:20 -47.099862 0.134496 BFGS: 213 15:16:21 -47.101200 0.139304 BFGS: 214 15:16:21 -47.102455 0.145470 BFGS: 215 15:16:21 -47.103940 0.144562 BFGS: 216 15:16:21 -47.106276 0.129178 BFGS: 217 15:16:21 -47.108428 0.084778 BFGS: 218 15:16:22 -47.109464 0.075898 BFGS: 219 15:16:22 -47.109977 0.074957 BFGS: 220 15:16:22 -47.110666 0.083524 BFGS: 221 15:16:22 -47.118991 0.091414 BFGS: 222 15:16:23 -47.125757 0.096916 BFGS: 223 15:16:23 -47.127103 0.074752 BFGS: 224 15:16:23 -47.128203 0.040488 BFGS: 225 15:16:23 -47.128318 0.032003 BFGS: 226 15:16:24 -47.128965 0.038065 BFGS: 227 15:16:24 -47.129266 0.049175 BFGS: 228 15:16:24 -47.130143 0.061975 BFGS: 229 15:16:24 -47.136406 0.059597 BFGS: 230 15:16:25 -47.137618 0.055612 BFGS: 231 15:16:25 -47.138065 0.047779 BFGS: 232 15:16:25 -47.138258 0.041809 BFGS: 233 15:16:25 -47.138332 0.044373 BFGS: 234 15:16:26 -47.138659 0.050941 BFGS: 235 15:16:26 -47.139078 0.049210 BFGS: 236 15:16:26 -47.139220 0.046464 BFGS: 237 15:16:26 -47.139417 0.040129 BFGS: 238 15:16:26 -47.140135 0.039739 BFGS: 239 15:16:26 -47.140163 0.042804 BFGS: 240 15:16:27 -47.140207 0.042650 BFGS: 241 15:16:27 -47.140383 0.043973 BFGS: 242 15:16:27 -47.140665 0.041332 BFGS: 243 15:16:27 -47.141107 0.036419 BFGS: 244 15:16:28 -47.141444 0.027870 BFGS: 245 15:16:28 -47.141553 0.022170 BFGS: 246 15:16:28 -47.141569 0.021543 BFGS: 247 15:16:28 -47.141575 0.021905 BFGS: 248 15:16:28 -47.141582 0.022721 BFGS: 249 15:16:28 -47.141590 0.023694 BFGS: 250 15:16:28 -47.141614 0.025895 BFGS: 251 15:16:28 -47.141665 0.029075 BFGS: 252 15:16:28 -47.141779 0.035764 BFGS: 253 15:16:28 -47.141964 0.039011 BFGS: 254 15:16:29 -47.142154 0.034495 BFGS: 255 15:16:29 -47.142237 0.028637 BFGS: 256 15:16:29 -47.142252 0.025317 BFGS: 257 15:16:29 -47.142256 0.024259 BFGS: 258 15:16:29 -47.142260 0.023397 BFGS: 259 15:16:29 -47.142267 0.022399 BFGS: 260 15:16:29 -47.142283 0.020898 BFGS: 261 15:16:29 -47.142319 0.021621 BFGS: 262 15:16:30 -47.141800 0.021648 BFGS: 263 15:16:30 -47.141916 0.027206 BFGS: 264 15:16:30 -47.142018 0.023798 BFGS: 265 15:16:30 -47.142079 0.022362 BFGS: 266 15:16:30 -47.142086 0.022931 BFGS: 267 15:16:30 -47.142089 0.023392 BFGS: 268 15:16:30 -47.142096 0.023681 BFGS: 269 15:16:30 -47.142111 0.024204 BFGS: 270 15:16:30 -47.142148 0.024719 BFGS: 271 15:16:30 -47.142231 0.025224 BFGS: 272 15:16:30 -47.142386 0.025038 BFGS: 273 15:16:30 -47.143051 0.024740 BFGS: 274 15:16:30 -47.143209 0.020931 BFGS: 275 15:16:31 -47.143255 0.019650 BFGS: 276 15:16:31 -47.143265 0.019130 BFGS: 277 15:16:31 -47.143274 0.019127 BFGS: 278 15:16:31 -47.143300 0.019441 BFGS: 279 15:16:31 -47.143360 0.020134 BFGS: 280 15:16:31 -47.143504 0.021982 BFGS: 281 15:16:31 -47.143796 0.023481 BFGS: 282 15:16:31 -47.144076 0.021103 BFGS: 283 15:16:31 -47.144324 0.017114 BFGS: 284 15:16:31 -47.140706 0.012202 BFGS: 285 15:16:31 -47.123797 0.012481 BFGS: 286 15:16:31 -47.114368 0.020773 BFGS: 287 15:16:31 -47.108466 0.028169 BFGS: 288 15:16:31 -47.108794 0.025059 BFGS: 289 15:16:32 -47.109248 0.032860 BFGS: 290 15:16:32 -47.100457 0.035032 BFGS: 291 15:16:32 -47.100867 0.040661 BFGS: 292 15:16:32 -47.101428 0.039764 BFGS: 293 15:16:32 -47.096518 0.041487 BFGS: 294 15:16:32 -47.092983 0.047539 BFGS: 295 15:16:32 -47.093279 0.053167 BFGS: 296 15:16:32 -47.095709 0.053558 BFGS: 297 15:16:32 -47.096138 0.035762 BFGS: 298 15:16:32 -47.096589 0.033323 BFGS: 299 15:16:32 -47.096983 0.030013 BFGS: 300 15:16:32 -47.092289 0.026022 BFGS: 301 15:16:32 -47.092472 0.024906 BFGS: 302 15:16:32 -47.092585 0.019610 BFGS: 303 15:16:33 -47.092626 0.019333 BFGS: 304 15:16:33 -47.092671 0.020826 BFGS: 305 15:16:33 -47.092690 0.020294 BFGS: 306 15:16:33 -47.092713 0.020239 BFGS: 307 15:16:33 -47.092735 0.019442 BFGS: 308 15:16:33 -47.092753 0.021313 BFGS: 309 15:16:33 -47.092765 0.022946 BFGS: 310 15:16:33 -47.092775 0.024572 BFGS: 311 15:16:33 -47.092784 0.025611 BFGS: 312 15:16:33 -47.092792 0.026628 BFGS: 313 15:16:33 -47.092799 0.026206 BFGS: 314 15:16:33 -47.092804 0.026186 BFGS: 315 15:16:33 -47.092808 0.025549 BFGS: 316 15:16:33 -47.092811 0.025780 BFGS: 317 15:16:33 -47.092812 0.026248 BFGS: 318 15:16:34 -47.092813 0.026934 BFGS: 319 15:16:34 -47.092813 0.027525 BFGS: 320 15:16:34 -47.092813 0.027968 BFGS: 321 15:16:34 -47.092813 0.028231 BFGS: 322 15:16:34 -47.092813 0.028339 BFGS: 323 15:16:34 -47.092813 0.028352 BFGS: 324 15:16:34 -47.092813 0.028326 BFGS: 325 15:16:34 -47.092813 0.028293 BFGS: 326 15:16:34 -47.092813 0.028265 BFGS: 327 15:16:34 -47.092814 0.028246 BFGS: 328 15:16:34 -47.092814 0.028232 BFGS: 329 15:16:34 -47.092814 0.028224 BFGS: 330 15:16:34 -47.092814 0.028217 BFGS: 331 15:16:34 -47.092814 0.028216 BFGS: 332 15:16:34 -47.092814 0.028210 BFGS: 333 15:16:34 -47.092814 0.028205 BFGS: 334 15:16:35 -47.092814 0.028195 BFGS: 335 15:16:35 -47.092814 0.028179 BFGS: 336 15:16:35 -47.092814 0.028153 BFGS: 337 15:16:35 -47.092814 0.028111 BFGS: 338 15:16:35 -47.092814 0.028043 BFGS: 339 15:16:35 -47.092814 0.027934 BFGS: 340 15:16:35 -47.092814 0.027756 BFGS: 341 15:16:35 -47.092815 0.027468 BFGS: 342 15:16:35 -47.092817 0.027000 BFGS: 343 15:16:35 -47.092821 0.026239 BFGS: 344 15:16:35 -47.092830 0.025000 BFGS: 345 15:16:35 -47.092855 0.022975 BFGS: 346 15:16:35 -47.092917 0.024268 BFGS: 347 15:16:35 -47.093077 0.031324 BFGS: 348 15:16:35 -47.093367 0.041657 BFGS: 349 15:16:35 -47.099271 0.051063 BFGS: 350 15:16:36 -47.099479 0.057211 BFGS: 351 15:16:36 -47.100481 0.058772 BFGS: 352 15:16:36 -47.101477 0.055625 BFGS: 353 15:16:36 -47.103099 0.048117 BFGS: 354 15:16:36 -47.104569 0.033867 BFGS: 355 15:16:36 -47.100169 0.026553 BFGS: 356 15:16:36 -47.100390 0.026664 BFGS: 357 15:16:36 -47.100454 0.038245 BFGS: 358 15:16:36 -47.100521 0.008864 BFGS: 359 15:16:36 -47.100553 0.003319 BFGS: 360 15:16:36 -47.100553 0.001438 BFGS: 361 15:16:36 -47.100553 0.001415 BFGS: 362 15:16:36 -47.100553 0.000514 BFGS: 363 15:16:36 -47.100553 0.000100 BFGS: 364 15:16:36 -47.100553 0.000062 BFGS: 365 15:16:36 -47.100553 0.000030 BFGS: 366 15:16:37 -47.100553 0.000027 BFGS: 367 15:16:37 -47.100553 0.000008 BFGS: 368 15:16:37 -47.100553 0.000001 BFGS: 369 15:16:37 -47.100553 0.000001 BFGS: 370 15:16:37 -47.100553 0.000000 BFGS: 371 15:16:37 -47.100553 0.000000 BFGS: 372 15:16:37 -47.100553 0.000000 BFGS: 373 15:16:37 -47.100553 0.000000 BFGS: 374 15:16:37 -47.100553 0.000000 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.