element(s): ['H', 'O'] AFLOW prototype label: A2B_mP36_4_12a_6a 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', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2827', '0.47984353', '0.98719017', '90.7135', '0.84035067', '0.14125177', '0.70068583', '0.16402336', '0.2395771', '0.093019', '0.034442989', '0.96423266', '0.027496519', '0.21427123', '0.89542321', '0.84371999', '0.34081208', '0.60845731', '0.79944843', '0.47012714', '0.93985151', '0.47481767', '0.33234762', '0.016663116', '0.59728033', '0.025053789', '0.052606709', '0.46924132', '0.90667693', '0.97968866', '0.32362792', '0.40511075', '0.76631841', '0.17388557', '0.52433588', '0.69099989', '0.031808599', '0.70991043', '0.859618', '0.65676512', '0.75255501', '0.0013674865', '0.74771914', '0.49556646', '0.86981338', '0.11210222', '0.99732728', '0.87579586', '0.38705023', '0.3897216', '0.11784383', '0.50245517', '0.2527073', '0.75032061', '0.75284226', '0.11121612', '0.14364587', '0.99318844'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.29931417 0.14125177 0.84035067] [0.906981 0.2395771 0.16402336] [0.97250348 0.96423266 0.03444299] [0.15628001 0.89542321 0.21427123] [0.20055157 0.60845731 0.34081208] [0.52518233 0.93985151 0.47012714] [0.40271967 0.01666312 0.33234762] [0.53075868 0.05260671 0.02505379] [0.67637208 0.97968866 0.90667693] [0.82611443 0.76631841 0.40511075] [0.9681914 0.69099989 0.52433588] [0.34323488 0.859618 0.70991043] [0.25228086 0.00136749 0.75255501] [0.88789778 0.86981338 0.49556646] [0.61294977 0.87579586 0.99732728] [0.49754483 0.11784383 0.3897216 ] [0.24715774 0.75032061 0.2527073 ] [0.00681156 0.14364587 0.11121612]] spacegroup = 4 cell = [[8.1766, 0, 0], [0, 3.9744, 0], [0.10314116955561, 0, 8.2820577871168]] ========================================= Step Time Energy fmax BFGS: 0 15:58:48 -138.037314 0.577363 BFGS: 1 15:58:48 -138.081426 0.366264 BFGS: 2 15:58:48 -138.116410 0.081454 BFGS: 3 15:58:49 -138.118473 0.076662 BFGS: 4 15:58:49 -138.122528 0.093392 BFGS: 5 15:58:50 -138.129952 0.149112 BFGS: 6 15:58:50 -138.141492 0.191001 BFGS: 7 15:58:51 -138.152133 0.195242 BFGS: 8 15:58:52 -138.158992 0.126343 BFGS: 9 15:58:53 -138.161357 0.096564 BFGS: 10 15:58:54 -138.163532 0.091223 BFGS: 11 15:58:54 -138.167971 0.108143 BFGS: 12 15:58:55 -138.171577 0.091520 BFGS: 13 15:58:55 -138.173186 0.045656 BFGS: 14 15:58:56 -138.173817 0.033938 BFGS: 15 15:58:57 -138.174361 0.037497 BFGS: 16 15:58:58 -138.175428 0.063018 BFGS: 17 15:58:59 -138.176871 0.085221 BFGS: 18 15:59:00 -138.178552 0.082434 BFGS: 19 15:59:02 -138.180063 0.073814 BFGS: 20 15:59:03 -138.181214 0.059572 BFGS: 21 15:59:04 -138.182101 0.050184 BFGS: 22 15:59:05 -138.182792 0.042124 BFGS: 23 15:59:06 -138.183410 0.061554 BFGS: 24 15:59:07 -138.184164 0.067053 BFGS: 25 15:59:08 -138.185066 0.052835 BFGS: 26 15:59:09 -138.185885 0.045259 BFGS: 27 15:59:10 -138.186424 0.038672 BFGS: 28 15:59:11 -138.186840 0.046542 BFGS: 29 15:59:12 -138.187457 0.056764 BFGS: 30 15:59:13 -138.188471 0.058001 BFGS: 31 15:59:13 -138.189714 0.064174 BFGS: 32 15:59:13 -138.190696 0.051414 BFGS: 33 15:59:14 -138.191292 0.041980 BFGS: 34 15:59:16 -138.191794 0.036339 BFGS: 35 15:59:16 -138.192475 0.037986 BFGS: 36 15:59:17 -138.193357 0.049295 BFGS: 37 15:59:17 -138.194306 0.053951 BFGS: 38 15:59:18 -138.195090 0.041502 BFGS: 39 15:59:18 -138.195725 0.038554 BFGS: 40 15:59:19 -138.196347 0.039347 BFGS: 41 15:59:20 -138.197034 0.043451 BFGS: 42 15:59:21 -138.197780 0.058574 BFGS: 43 15:59:22 -138.198747 0.063772 BFGS: 44 15:59:24 -138.199958 0.051630 BFGS: 45 15:59:25 -138.201048 0.042132 BFGS: 46 15:59:25 -138.201637 0.032969 BFGS: 47 15:59:26 -138.202003 0.032538 BFGS: 48 15:59:27 -138.202379 0.034541 BFGS: 49 15:59:27 -138.203035 0.048670 BFGS: 50 15:59:27 -138.203986 0.059413 BFGS: 51 15:59:27 -138.204855 0.052859 BFGS: 52 15:59:29 -138.205538 0.045118 BFGS: 53 15:59:30 -138.206085 0.034915 BFGS: 54 15:59:31 -138.206560 0.032365 BFGS: 55 15:59:32 -138.206915 0.030632 BFGS: 56 15:59:33 -138.207360 0.037849 BFGS: 57 15:59:34 -138.207776 0.040624 BFGS: 58 15:59:36 -138.208123 0.029113 BFGS: 59 15:59:37 -138.208467 0.026871 BFGS: 60 15:59:38 -138.208658 0.025713 BFGS: 61 15:59:38 -138.208908 0.029835 BFGS: 62 15:59:39 -138.209367 0.046459 BFGS: 63 15:59:40 -138.210223 0.057386 BFGS: 64 15:59:41 -138.211230 0.049427 BFGS: 65 15:59:41 -138.211891 0.028544 BFGS: 66 15:59:42 -138.212188 0.022807 BFGS: 67 15:59:43 -138.212367 0.025497 BFGS: 68 15:59:43 -138.212700 0.032949 BFGS: 69 15:59:44 -138.213365 0.044132 BFGS: 70 15:59:45 -138.214288 0.043651 BFGS: 71 15:59:46 -138.215069 0.034207 BFGS: 72 15:59:46 -138.215432 0.028924 BFGS: 73 15:59:47 -138.215575 0.022387 BFGS: 74 15:59:47 -138.215796 0.023781 BFGS: 75 15:59:48 -138.216165 0.028339 BFGS: 76 15:59:48 -138.216578 0.027051 BFGS: 77 15:59:49 -138.216872 0.029141 BFGS: 78 15:59:49 -138.217069 0.028674 BFGS: 79 15:59:50 -138.217285 0.025880 BFGS: 80 15:59:50 -138.217749 0.035775 BFGS: 81 15:59:51 -138.218469 0.049525 BFGS: 82 15:59:51 -138.219486 0.049957 BFGS: 83 15:59:52 -138.220248 0.040811 BFGS: 84 15:59:53 -138.220691 0.031859 BFGS: 85 15:59:53 -138.221011 0.025433 BFGS: 86 15:59:54 -138.221299 0.027275 BFGS: 87 15:59:54 -138.221755 0.038043 BFGS: 88 15:59:55 -138.222298 0.051602 BFGS: 89 15:59:56 -138.223091 0.050049 BFGS: 90 15:59:56 -138.223912 0.032453 BFGS: 91 15:59:57 -138.224368 0.031018 BFGS: 92 15:59:58 -138.224661 0.032312 BFGS: 93 15:59:59 -138.224968 0.031017 BFGS: 94 16:00:00 -138.225550 0.042290 BFGS: 95 16:00:02 -138.226273 0.042339 BFGS: 96 16:00:03 -138.226922 0.028110 BFGS: 97 16:00:04 -138.227253 0.021840 BFGS: 98 16:00:05 -138.227423 0.021708 BFGS: 99 16:00:06 -138.227607 0.023363 BFGS: 100 16:00:07 -138.227858 0.029154 BFGS: 101 16:00:08 -138.228168 0.030936 BFGS: 102 16:00:10 -138.228535 0.036128 BFGS: 103 16:00:11 -138.228741 0.029278 BFGS: 104 16:00:12 -138.228891 0.015425 BFGS: 105 16:00:14 -138.229016 0.015984 BFGS: 106 16:00:15 -138.229158 0.023492 BFGS: 107 16:00:17 -138.229369 0.031655 BFGS: 108 16:00:18 -138.229672 0.038337 BFGS: 109 16:00:20 -138.230205 0.035772 BFGS: 110 16:00:21 -138.230706 0.026874 BFGS: 111 16:00:22 -138.231006 0.016151 BFGS: 112 16:00:24 -138.231094 0.016096 BFGS: 113 16:00:25 -138.231182 0.016659 BFGS: 114 16:00:25 -138.231362 0.020548 BFGS: 115 16:00:27 -138.231644 0.026144 BFGS: 116 16:00:27 -138.231874 0.026574 BFGS: 117 16:00:29 -138.232054 0.018205 BFGS: 118 16:00:29 -138.232158 0.019770 BFGS: 119 16:00:30 -138.232288 0.021793 BFGS: 120 16:00:31 -138.232544 0.021811 BFGS: 121 16:00:32 -138.232947 0.030244 BFGS: 122 16:00:33 -138.233341 0.025901 BFGS: 123 16:00:34 -138.233523 0.012686 BFGS: 124 16:00:34 -138.233570 0.012102 BFGS: 125 16:00:35 -138.233606 0.011818 BFGS: 126 16:00:36 -138.233685 0.013842 BFGS: 127 16:00:36 -138.233858 0.022889 BFGS: 128 16:00:36 -138.234168 0.030539 BFGS: 129 16:00:37 -138.234544 0.027532 BFGS: 130 16:00:38 -138.234775 0.013905 BFGS: 131 16:00:39 -138.234869 0.012907 BFGS: 132 16:00:40 -138.234924 0.012628 BFGS: 133 16:00:41 -138.235036 0.015037 BFGS: 134 16:00:42 -138.235233 0.021015 BFGS: 135 16:00:43 -138.235493 0.019995 BFGS: 136 16:00:44 -138.235598 0.010760 BFGS: 137 16:00:46 -138.235656 0.008343 BFGS: 138 16:00:47 -138.235681 0.008074 BFGS: 139 16:00:47 -138.235723 0.008752 BFGS: 140 16:00:47 -138.235816 0.013630 BFGS: 141 16:00:48 -138.235990 0.018557 BFGS: 142 16:00:48 -138.236221 0.018823 BFGS: 143 16:00:48 -138.236382 0.011472 BFGS: 144 16:00:49 -138.236434 0.007319 BFGS: 145 16:00:49 -138.236451 0.006848 BFGS: 146 16:00:49 -138.236471 0.006792 BFGS: 147 16:00:49 -138.236521 0.009019 BFGS: 148 16:00:49 -138.236623 0.013985 BFGS: 149 16:00:49 -138.236791 0.016616 BFGS: 150 16:00:49 -138.236910 0.011798 BFGS: 151 16:00:49 -138.236975 0.004800 BFGS: 152 16:00:50 -138.236989 0.002749 BFGS: 153 16:00:50 -138.236992 0.002788 BFGS: 154 16:00:50 -138.236997 0.002848 BFGS: 155 16:00:50 -138.237007 0.002832 BFGS: 156 16:00:50 -138.237021 0.002871 BFGS: 157 16:00:50 -138.237035 0.002811 BFGS: 158 16:00:50 -138.237040 0.001818 BFGS: 159 16:00:50 -138.237039 0.001361 BFGS: 160 16:00:50 -138.237038 0.001381 BFGS: 161 16:00:51 -138.237038 0.001400 BFGS: 162 16:00:51 -138.237039 0.001425 BFGS: 163 16:00:51 -138.237041 0.001852 BFGS: 164 16:00:51 -138.237047 0.002399 BFGS: 165 16:00:51 -138.237055 0.002337 BFGS: 166 16:00:52 -138.237062 0.001412 BFGS: 167 16:00:53 -138.237065 0.001376 BFGS: 168 16:00:54 -138.237066 0.001360 BFGS: 169 16:00:56 -138.237067 0.001350 BFGS: 170 16:00:57 -138.237068 0.001331 BFGS: 171 16:00:58 -138.237071 0.001317 BFGS: 172 16:00:59 -138.237074 0.001495 BFGS: 173 16:01:00 -138.237076 0.001326 BFGS: 174 16:01:01 -138.237075 0.001341 BFGS: 175 16:01:02 -138.237075 0.001350 BFGS: 176 16:01:03 -138.237075 0.001351 BFGS: 177 16:01:04 -138.237076 0.001351 BFGS: 178 16:01:05 -138.237077 0.001334 BFGS: 179 16:01:06 -138.237079 0.001992 BFGS: 180 16:01:07 -138.237085 0.002270 BFGS: 181 16:01:08 -138.237091 0.001806 BFGS: 182 16:01:09 -138.237131 0.001402 BFGS: 183 16:01:10 -138.237132 0.001388 BFGS: 184 16:01:10 -138.237133 0.001329 BFGS: 185 16:01:10 -138.237135 0.001233 BFGS: 186 16:01:11 -138.237139 0.001830 BFGS: 187 16:01:11 -138.237147 0.002884 BFGS: 188 16:01:12 -138.237161 0.003815 BFGS: 189 16:01:13 -138.237176 0.003598 BFGS: 190 16:01:13 -138.237184 0.002179 BFGS: 191 16:01:15 -138.237185 0.001377 BFGS: 192 16:01:15 -138.237185 0.001260 BFGS: 193 16:01:16 -138.237186 0.001319 BFGS: 194 16:01:18 -138.237188 0.001768 BFGS: 195 16:01:19 -138.237191 0.002354 BFGS: 196 16:01:20 -138.237196 0.002632 BFGS: 197 16:01:21 -138.237201 0.002019 BFGS: 198 16:01:23 -138.237202 0.000840 BFGS: 199 16:01:24 -138.237203 0.000556 BFGS: 200 16:01:25 -138.237203 0.000499 BFGS: 201 16:01:26 -138.237203 0.000441 BFGS: 202 16:01:26 -138.237203 0.000661 BFGS: 203 16:01:27 -138.237203 0.000989 BFGS: 204 16:01:28 -138.237203 0.001240 BFGS: 205 16:01:29 -138.237204 0.001044 BFGS: 206 16:01:30 -138.237205 0.000532 BFGS: 207 16:01:30 -138.237205 0.000340 BFGS: 208 16:01:31 -138.237205 0.000338 BFGS: 209 16:01:32 -138.237205 0.000337 BFGS: 210 16:01:33 -138.237206 0.000337 BFGS: 211 16:01:33 -138.237206 0.000451 BFGS: 212 16:01:34 -138.237206 0.000674 BFGS: 213 16:01:35 -138.237207 0.000737 BFGS: 214 16:01:36 -138.237207 0.000480 BFGS: 215 16:01:38 -138.237206 0.000330 BFGS: 216 16:01:39 -138.237206 0.000330 BFGS: 217 16:01:40 -138.237206 0.000329 BFGS: 218 16:01:42 -138.237206 0.000327 BFGS: 219 16:01:43 -138.237205 0.000431 BFGS: 220 16:01:44 -138.237205 0.000627 BFGS: 221 16:01:46 -138.237205 0.000715 BFGS: 222 16:01:47 -138.237206 0.000528 BFGS: 223 16:01:48 -138.237206 0.000320 BFGS: 224 16:01:49 -138.237207 0.000307 BFGS: 225 16:01:51 -138.237207 0.000308 BFGS: 226 16:01:52 -138.237207 0.000349 BFGS: 227 16:01:53 -138.237208 0.000494 BFGS: 228 16:01:54 -138.237208 0.000707 BFGS: 229 16:01:55 -138.237209 0.000934 BFGS: 230 16:01:56 -138.237209 0.000994 BFGS: 231 16:01:56 -138.237208 0.000695 BFGS: 232 16:01:57 -138.237207 0.000378 BFGS: 233 16:01:57 -138.237207 0.000343 BFGS: 234 16:01:58 -138.237207 0.000327 BFGS: 235 16:01:59 -138.237207 0.000329 BFGS: 236 16:02:00 -138.237207 0.000414 BFGS: 237 16:02:00 -138.237207 0.000529 BFGS: 238 16:02:01 -138.237207 0.000537 BFGS: 239 16:02:01 -138.237208 0.000321 BFGS: 240 16:02:02 -138.237208 0.000132 BFGS: 241 16:02:02 -138.237208 0.000141 BFGS: 242 16:02:03 -138.237208 0.000143 BFGS: 243 16:02:03 -138.237208 0.000147 BFGS: 244 16:02:04 -138.237208 0.000152 BFGS: 245 16:02:05 -138.237208 0.000154 BFGS: 246 16:02:06 -138.237208 0.000137 BFGS: 247 16:02:07 -138.237208 0.000088 BFGS: 248 16:02:08 -138.237208 0.000079 BFGS: 249 16:02:09 -138.237208 0.000083 BFGS: 250 16:02:11 -138.237208 0.000083 BFGS: 251 16:02:12 -138.237208 0.000082 BFGS: 252 16:02:13 -138.237208 0.000088 BFGS: 253 16:02:14 -138.237208 0.000128 BFGS: 254 16:02:15 -138.237207 0.000154 BFGS: 255 16:02:16 -138.237207 0.000136 BFGS: 256 16:02:17 -138.237207 0.000100 BFGS: 257 16:02:18 -138.237207 0.000118 BFGS: 258 16:02:19 -138.237207 0.000125 BFGS: 259 16:02:20 -138.237207 0.000133 BFGS: 260 16:02:21 -138.237207 0.000142 BFGS: 261 16:02:22 -138.237207 0.000143 BFGS: 262 16:02:24 -138.237207 0.000117 BFGS: 263 16:02:25 -138.237206 0.000070 BFGS: 264 16:02:26 -138.237206 0.000023 BFGS: 265 16:02:27 -138.237206 0.000006 BFGS: 266 16:02:28 -138.237206 0.000005 BFGS: 267 16:02:29 -138.237206 0.000005 BFGS: 268 16:02:30 -138.237206 0.000005 BFGS: 269 16:02:30 -138.237206 0.000004 BFGS: 270 16:02:31 -138.237206 0.000005 BFGS: 271 16:02:32 -138.237206 0.000004 BFGS: 272 16:02:33 -138.237206 0.000002 BFGS: 273 16:02:35 -138.237206 0.000001 BFGS: 274 16:02:35 -138.237206 0.000001 BFGS: 275 16:02:36 -138.237206 0.000001 BFGS: 276 16:02:37 -138.237206 0.000001 BFGS: 277 16:02:38 -138.237206 0.000001 BFGS: 278 16:02:39 -138.237206 0.000001 BFGS: 279 16:02:40 -138.237206 0.000001 BFGS: 280 16:02:41 -138.237206 0.000001 BFGS: 281 16:02:41 -138.237206 0.000000 BFGS: 282 16:02:42 -138.237206 0.000000 BFGS: 283 16:02:43 -138.237206 0.000000 Minimization converged after 283 steps. Maximum force component: 2.888961964118311e-09 eV/Angstrom Maximum stress component: 1.3593667336677334e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.31911743 0.12999526 0.8482118 ] [0.68088257 0.62999526 0.1517882 ] [0.89136218 0.25599828 0.15960691] [0.10863782 0.75599828 0.84039309] [0.96498228 0.98375586 0.02294403] [0.03501772 0.48375586 0.97705597] [0.14479405 0.90664712 0.207924 ] [0.85520595 0.40664712 0.792076 ] [0.1776911 0.62071355 0.34608934] [0.8223089 0.12071355 0.65391066] [0.52464252 0.91583575 0.47277232] [0.47535748 0.41583575 0.52722768] [0.38942318 0.00638412 0.32945394] [0.61057682 0.50638412 0.67054606] [0.52716097 0.07120743 0.03047059] [0.47283903 0.57120743 0.96952941] [0.67588272 0.9952544 0.89496413] [0.32411728 0.4952544 0.10503587] [0.82649323 0.7476229 0.39629271] [0.17350677 0.2476229 0.60370729] [0.97069932 0.67588665 0.53163063] [0.02930068 0.17588665 0.46836937] [0.35635356 0.85091336 0.70623379] [0.64364644 0.35091336 0.29376621] [0.26705069 0.99267762 0.75685647] [0.73294931 0.49267762 0.24314353] [0.89380981 0.8511581 0.48900262] [0.10619019 0.3511581 0.51099738] [0.60677406 0.89555754 0.99048189] [0.39322594 0.39555754 0.00951811] [0.48989063 0.09339692 0.38954939] [0.51010937 0.59339692 0.61045061] [0.2320144 0.75894044 0.25473369] [0.7679856 0.25894044 0.74526631] [0.99656142 0.16153007 0.10810195] [0.00343858 0.66153007 0.89189805]] cellpar = Cell([[8.064449864992692, -1.0172658933378547e-18, 0.01850882300140181], [-4.935318001059728e-19, 4.089299589345339, 1.8525468715760425e-17], [0.11939320790030054, 3.756039278199949e-17, 7.7391826597872315]]) forces = [[ 1.34495730e-10 2.46864912e-10 5.38747668e-10] [-1.34495730e-10 2.46864912e-10 -5.38747668e-10] [-7.41597986e-10 -3.11098311e-10 -3.40514798e-10] [ 7.41597986e-10 -3.11098311e-10 3.40514798e-10] [ 3.12726547e-10 8.93209013e-11 -1.81417956e-10] [-3.12726547e-10 8.93209013e-11 1.81417956e-10] [ 9.71631088e-10 -1.00219774e-10 7.65288419e-10] [-9.71631088e-10 -1.00219774e-10 -7.65288419e-10] [-1.95958217e-10 1.24277465e-10 4.96385574e-10] [ 1.95958217e-10 1.24277465e-10 -4.96385574e-10] [ 6.72092059e-10 7.94228009e-10 4.46684616e-10] [-6.72092059e-10 7.94228009e-10 -4.46684616e-10] [-4.95090618e-10 -2.12118696e-10 3.78926854e-11] [ 4.95090618e-10 -2.12118696e-10 -3.78926854e-11] [-7.79437507e-10 6.79425709e-10 7.97516700e-10] [ 7.79437507e-10 6.79425709e-10 -7.97516700e-10] [-1.51583495e-09 -7.43950159e-10 1.27171151e-09] [ 1.51583495e-09 -7.43950159e-10 -1.27171151e-09] [ 1.24132374e-09 9.12438306e-10 2.88896196e-09] [-1.24132374e-09 9.12438306e-10 -2.88896196e-09] [ 8.11963346e-10 -3.67416872e-10 1.02729632e-09] [-8.11963346e-10 -3.67416872e-10 -1.02729632e-09] [ 4.65312940e-10 -7.77418799e-10 1.85059611e-10] [-4.65312940e-10 -7.77418799e-10 -1.85059611e-10] [-6.45303089e-11 -3.36801188e-10 -7.84562007e-10] [ 6.45303089e-11 -3.36801188e-10 7.84562007e-10] [-2.67087361e-09 -1.00727676e-09 -2.36301407e-09] [ 2.67087361e-09 -1.00727676e-09 2.36301407e-09] [ 1.79062396e-09 1.57475679e-10 -2.08430274e-09] [-1.79062396e-09 1.57475679e-10 2.08430274e-09] [ 4.90719761e-10 6.39003574e-11 1.13673779e-09] [-4.90719761e-10 6.39003574e-11 -1.13673779e-09] [-3.95973246e-10 8.95495739e-10 -7.52118897e-10] [ 3.95973246e-10 8.95495739e-10 7.52118897e-10] [ 2.84278067e-10 -1.07128084e-10 -2.02572255e-10] [-2.84278067e-10 -1.07128084e-10 2.02572255e-10]] stress = [-2.96529797e-13 1.35936673e-11 1.26015994e-11 -8.64584797e-31 -7.30915093e-12 -4.65882252e-31] energy per atom = -3.80370496140356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0