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