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 14:40:07 -138.037314 0.5774 BFGS: 1 14:40:07 -138.081426 0.3663 BFGS: 2 14:40:07 -138.116410 0.0815 BFGS: 3 14:40:07 -138.118473 0.0767 BFGS: 4 14:40:07 -138.122528 0.0934 BFGS: 5 14:40:07 -138.129952 0.1491 BFGS: 6 14:40:08 -138.141492 0.1910 BFGS: 7 14:40:08 -138.152133 0.1952 BFGS: 8 14:40:08 -138.158992 0.1263 BFGS: 9 14:40:08 -138.161357 0.0966 BFGS: 10 14:40:08 -138.163532 0.0912 BFGS: 11 14:40:08 -138.167971 0.1081 BFGS: 12 14:40:08 -138.171577 0.0915 BFGS: 13 14:40:08 -138.173186 0.0457 BFGS: 14 14:40:08 -138.173817 0.0339 BFGS: 15 14:40:08 -138.174361 0.0375 BFGS: 16 14:40:08 -138.175428 0.0630 BFGS: 17 14:40:08 -138.176871 0.0852 BFGS: 18 14:40:09 -138.178552 0.0824 BFGS: 19 14:40:09 -138.180063 0.0738 BFGS: 20 14:40:09 -138.181214 0.0596 BFGS: 21 14:40:09 -138.182101 0.0502 BFGS: 22 14:40:09 -138.182792 0.0421 BFGS: 23 14:40:09 -138.183410 0.0616 BFGS: 24 14:40:09 -138.184164 0.0671 BFGS: 25 14:40:09 -138.185066 0.0528 BFGS: 26 14:40:09 -138.185885 0.0453 BFGS: 27 14:40:09 -138.186424 0.0387 BFGS: 28 14:40:10 -138.186840 0.0465 BFGS: 29 14:40:10 -138.187457 0.0568 BFGS: 30 14:40:11 -138.188471 0.0580 BFGS: 31 14:40:11 -138.189714 0.0642 BFGS: 32 14:40:12 -138.190696 0.0514 BFGS: 33 14:40:13 -138.191292 0.0420 BFGS: 34 14:40:13 -138.191794 0.0363 BFGS: 35 14:40:14 -138.192475 0.0380 BFGS: 36 14:40:14 -138.193357 0.0493 BFGS: 37 14:40:15 -138.194306 0.0540 BFGS: 38 14:40:16 -138.195090 0.0415 BFGS: 39 14:40:16 -138.195725 0.0386 BFGS: 40 14:40:17 -138.196347 0.0393 BFGS: 41 14:40:17 -138.197034 0.0435 BFGS: 42 14:40:17 -138.197780 0.0586 BFGS: 43 14:40:18 -138.198747 0.0638 BFGS: 44 14:40:19 -138.199958 0.0516 BFGS: 45 14:40:19 -138.201048 0.0421 BFGS: 46 14:40:20 -138.201637 0.0330 BFGS: 47 14:40:20 -138.202003 0.0325 BFGS: 48 14:40:21 -138.202379 0.0345 BFGS: 49 14:40:22 -138.203035 0.0487 BFGS: 50 14:40:22 -138.203986 0.0594 BFGS: 51 14:40:23 -138.204855 0.0529 BFGS: 52 14:40:23 -138.205538 0.0451 BFGS: 53 14:40:24 -138.206085 0.0349 BFGS: 54 14:40:24 -138.206560 0.0324 BFGS: 55 14:40:25 -138.206915 0.0306 BFGS: 56 14:40:25 -138.207360 0.0378 BFGS: 57 14:40:26 -138.207776 0.0406 BFGS: 58 14:40:26 -138.208123 0.0291 BFGS: 59 14:40:27 -138.208467 0.0269 BFGS: 60 14:40:27 -138.208658 0.0257 BFGS: 61 14:40:27 -138.208908 0.0298 BFGS: 62 14:40:28 -138.209367 0.0465 BFGS: 63 14:40:28 -138.210223 0.0574 BFGS: 64 14:40:28 -138.211230 0.0494 BFGS: 65 14:40:29 -138.211891 0.0285 BFGS: 66 14:40:30 -138.212188 0.0228 BFGS: 67 14:40:30 -138.212367 0.0255 BFGS: 68 14:40:31 -138.212700 0.0329 BFGS: 69 14:40:31 -138.213365 0.0441 BFGS: 70 14:40:32 -138.214288 0.0437 BFGS: 71 14:40:32 -138.215069 0.0342 BFGS: 72 14:40:33 -138.215432 0.0289 BFGS: 73 14:40:33 -138.215575 0.0224 BFGS: 74 14:40:33 -138.215796 0.0238 BFGS: 75 14:40:34 -138.216165 0.0283 BFGS: 76 14:40:34 -138.216578 0.0271 BFGS: 77 14:40:35 -138.216872 0.0291 BFGS: 78 14:40:36 -138.217069 0.0287 BFGS: 79 14:40:36 -138.217285 0.0259 BFGS: 80 14:40:37 -138.217749 0.0358 BFGS: 81 14:40:37 -138.218469 0.0495 BFGS: 82 14:40:38 -138.219486 0.0500 BFGS: 83 14:40:39 -138.220248 0.0408 BFGS: 84 14:40:39 -138.220691 0.0319 BFGS: 85 14:40:40 -138.221011 0.0254 BFGS: 86 14:40:40 -138.221299 0.0273 BFGS: 87 14:40:40 -138.221755 0.0380 BFGS: 88 14:40:41 -138.222298 0.0516 BFGS: 89 14:40:41 -138.223091 0.0500 BFGS: 90 14:40:42 -138.223912 0.0325 BFGS: 91 14:40:42 -138.224368 0.0310 BFGS: 92 14:40:43 -138.224661 0.0323 BFGS: 93 14:40:43 -138.224968 0.0310 BFGS: 94 14:40:44 -138.225551 0.0423 BFGS: 95 14:40:44 -138.226273 0.0423 BFGS: 96 14:40:45 -138.226922 0.0281 BFGS: 97 14:40:45 -138.227253 0.0218 BFGS: 98 14:40:45 -138.227423 0.0217 BFGS: 99 14:40:46 -138.227607 0.0234 BFGS: 100 14:40:46 -138.227858 0.0292 BFGS: 101 14:40:47 -138.228168 0.0309 BFGS: 102 14:40:47 -138.228535 0.0361 BFGS: 103 14:40:48 -138.228741 0.0293 BFGS: 104 14:40:48 -138.228891 0.0154 BFGS: 105 14:40:48 -138.229016 0.0160 BFGS: 106 14:40:49 -138.229158 0.0235 BFGS: 107 14:40:49 -138.229369 0.0317 BFGS: 108 14:40:50 -138.229672 0.0383 BFGS: 109 14:40:50 -138.230205 0.0358 BFGS: 110 14:40:50 -138.230706 0.0269 BFGS: 111 14:40:51 -138.231006 0.0162 BFGS: 112 14:40:51 -138.231094 0.0161 BFGS: 113 14:40:52 -138.231182 0.0167 BFGS: 114 14:40:52 -138.231362 0.0205 BFGS: 115 14:40:53 -138.231644 0.0261 BFGS: 116 14:40:53 -138.231874 0.0266 BFGS: 117 14:40:54 -138.232054 0.0182 BFGS: 118 14:40:54 -138.232158 0.0198 BFGS: 119 14:40:55 -138.232288 0.0218 BFGS: 120 14:40:55 -138.232544 0.0218 BFGS: 121 14:40:55 -138.232947 0.0302 BFGS: 122 14:40:56 -138.233341 0.0259 BFGS: 123 14:40:56 -138.233523 0.0127 BFGS: 124 14:40:57 -138.233570 0.0121 BFGS: 125 14:40:57 -138.233606 0.0118 BFGS: 126 14:40:58 -138.233685 0.0138 BFGS: 127 14:40:58 -138.233858 0.0229 BFGS: 128 14:40:59 -138.234168 0.0305 BFGS: 129 14:40:59 -138.234544 0.0275 BFGS: 130 14:40:59 -138.234775 0.0139 BFGS: 131 14:41:00 -138.234869 0.0129 BFGS: 132 14:41:00 -138.234924 0.0126 BFGS: 133 14:41:01 -138.235036 0.0150 BFGS: 134 14:41:01 -138.235233 0.0210 BFGS: 135 14:41:02 -138.235493 0.0200 BFGS: 136 14:41:02 -138.235598 0.0108 BFGS: 137 14:41:03 -138.235656 0.0083 BFGS: 138 14:41:03 -138.235681 0.0081 BFGS: 139 14:41:04 -138.235723 0.0088 BFGS: 140 14:41:04 -138.235816 0.0136 BFGS: 141 14:41:05 -138.235990 0.0186 BFGS: 142 14:41:05 -138.236221 0.0188 BFGS: 143 14:41:06 -138.236382 0.0115 BFGS: 144 14:41:06 -138.236434 0.0073 BFGS: 145 14:41:07 -138.236451 0.0068 BFGS: 146 14:41:07 -138.236471 0.0068 BFGS: 147 14:41:08 -138.236521 0.0090 BFGS: 148 14:41:08 -138.236623 0.0140 BFGS: 149 14:41:08 -138.236791 0.0166 BFGS: 150 14:41:09 -138.236910 0.0118 BFGS: 151 14:41:09 -138.236975 0.0048 BFGS: 152 14:41:10 -138.236989 0.0027 BFGS: 153 14:41:10 -138.236992 0.0028 BFGS: 154 14:41:11 -138.236997 0.0028 BFGS: 155 14:41:11 -138.237007 0.0028 BFGS: 156 14:41:12 -138.237021 0.0029 BFGS: 157 14:41:12 -138.237035 0.0028 BFGS: 158 14:41:13 -138.237040 0.0018 BFGS: 159 14:41:13 -138.237039 0.0014 BFGS: 160 14:41:13 -138.237038 0.0014 BFGS: 161 14:41:14 -138.237038 0.0014 BFGS: 162 14:41:14 -138.237039 0.0014 BFGS: 163 14:41:15 -138.237041 0.0019 BFGS: 164 14:41:15 -138.237047 0.0024 BFGS: 165 14:41:16 -138.237055 0.0023 BFGS: 166 14:41:16 -138.237062 0.0014 BFGS: 167 14:41:17 -138.237065 0.0014 BFGS: 168 14:41:17 -138.237066 0.0014 BFGS: 169 14:41:18 -138.237067 0.0014 BFGS: 170 14:41:18 -138.237068 0.0013 BFGS: 171 14:41:19 -138.237071 0.0013 BFGS: 172 14:41:19 -138.237074 0.0015 BFGS: 173 14:41:20 -138.237076 0.0013 BFGS: 174 14:41:20 -138.237075 0.0013 BFGS: 175 14:41:21 -138.237075 0.0013 BFGS: 176 14:41:21 -138.237075 0.0014 BFGS: 177 14:41:22 -138.237076 0.0014 BFGS: 178 14:41:22 -138.237077 0.0013 BFGS: 179 14:41:22 -138.237079 0.0020 BFGS: 180 14:41:23 -138.237085 0.0023 BFGS: 181 14:41:23 -138.237091 0.0018 BFGS: 182 14:41:24 -138.237131 0.0014 BFGS: 183 14:41:25 -138.237132 0.0014 BFGS: 184 14:41:25 -138.237133 0.0013 BFGS: 185 14:41:26 -138.237135 0.0012 BFGS: 186 14:41:26 -138.237139 0.0018 BFGS: 187 14:41:26 -138.237147 0.0029 BFGS: 188 14:41:27 -138.237161 0.0038 BFGS: 189 14:41:27 -138.237176 0.0036 BFGS: 190 14:41:28 -138.237184 0.0022 BFGS: 191 14:41:28 -138.237185 0.0014 BFGS: 192 14:41:29 -138.237185 0.0013 BFGS: 193 14:41:29 -138.237186 0.0013 BFGS: 194 14:41:29 -138.237188 0.0018 BFGS: 195 14:41:30 -138.237191 0.0024 BFGS: 196 14:41:30 -138.237196 0.0026 BFGS: 197 14:41:31 -138.237201 0.0020 BFGS: 198 14:41:31 -138.237202 0.0008 BFGS: 199 14:41:31 -138.237203 0.0006 BFGS: 200 14:41:32 -138.237203 0.0005 BFGS: 201 14:41:33 -138.237203 0.0004 BFGS: 202 14:41:33 -138.237203 0.0007 BFGS: 203 14:41:33 -138.237203 0.0010 BFGS: 204 14:41:34 -138.237203 0.0012 BFGS: 205 14:41:34 -138.237204 0.0010 BFGS: 206 14:41:35 -138.237205 0.0005 BFGS: 207 14:41:35 -138.237205 0.0003 BFGS: 208 14:41:35 -138.237205 0.0003 BFGS: 209 14:41:36 -138.237205 0.0003 BFGS: 210 14:41:36 -138.237206 0.0003 BFGS: 211 14:41:37 -138.237206 0.0005 BFGS: 212 14:41:37 -138.237206 0.0007 BFGS: 213 14:41:37 -138.237207 0.0007 BFGS: 214 14:41:38 -138.237207 0.0005 BFGS: 215 14:41:38 -138.237206 0.0003 BFGS: 216 14:41:38 -138.237206 0.0003 BFGS: 217 14:41:39 -138.237206 0.0003 BFGS: 218 14:41:39 -138.237206 0.0003 BFGS: 219 14:41:40 -138.237205 0.0004 BFGS: 220 14:41:40 -138.237205 0.0006 BFGS: 221 14:41:41 -138.237205 0.0007 BFGS: 222 14:41:41 -138.237206 0.0005 BFGS: 223 14:41:42 -138.237206 0.0003 BFGS: 224 14:41:42 -138.237207 0.0003 BFGS: 225 14:41:42 -138.237207 0.0003 BFGS: 226 14:41:43 -138.237207 0.0003 BFGS: 227 14:41:43 -138.237208 0.0005 BFGS: 228 14:41:44 -138.237208 0.0007 BFGS: 229 14:41:44 -138.237209 0.0009 BFGS: 230 14:41:45 -138.237209 0.0010 BFGS: 231 14:41:45 -138.237208 0.0007 BFGS: 232 14:41:45 -138.237207 0.0004 BFGS: 233 14:41:46 -138.237207 0.0003 BFGS: 234 14:41:46 -138.237207 0.0003 BFGS: 235 14:41:47 -138.237207 0.0003 BFGS: 236 14:41:47 -138.237207 0.0004 BFGS: 237 14:41:48 -138.237207 0.0005 BFGS: 238 14:41:48 -138.237207 0.0005 BFGS: 239 14:41:48 -138.237208 0.0003 BFGS: 240 14:41:49 -138.237208 0.0001 BFGS: 241 14:41:49 -138.237208 0.0001 BFGS: 242 14:41:50 -138.237208 0.0001 BFGS: 243 14:41:50 -138.237208 0.0001 BFGS: 244 14:41:51 -138.237208 0.0002 BFGS: 245 14:41:51 -138.237208 0.0002 BFGS: 246 14:41:52 -138.237208 0.0001 BFGS: 247 14:41:52 -138.237208 0.0001 BFGS: 248 14:41:53 -138.237208 0.0001 BFGS: 249 14:41:53 -138.237208 0.0001 BFGS: 250 14:41:53 -138.237208 0.0001 BFGS: 251 14:41:54 -138.237208 0.0001 BFGS: 252 14:41:54 -138.237208 0.0001 BFGS: 253 14:41:55 -138.237208 0.0001 BFGS: 254 14:41:55 -138.237207 0.0002 BFGS: 255 14:41:56 -138.237207 0.0001 BFGS: 256 14:41:56 -138.237207 0.0001 BFGS: 257 14:41:56 -138.237207 0.0001 BFGS: 258 14:41:57 -138.237207 0.0001 BFGS: 259 14:41:57 -138.237207 0.0001 BFGS: 260 14:41:58 -138.237207 0.0001 BFGS: 261 14:41:58 -138.237207 0.0001 BFGS: 262 14:41:59 -138.237207 0.0001 BFGS: 263 14:41:59 -138.237206 0.0001 BFGS: 264 14:42:00 -138.237206 0.0000 BFGS: 265 14:42:00 -138.237206 0.0000 BFGS: 266 14:42:00 -138.237206 0.0000 BFGS: 267 14:42:01 -138.237206 0.0000 BFGS: 268 14:42:01 -138.237206 0.0000 BFGS: 269 14:42:02 -138.237206 0.0000 BFGS: 270 14:42:02 -138.237206 0.0000 BFGS: 271 14:42:03 -138.237206 0.0000 BFGS: 272 14:42:03 -138.237206 0.0000 BFGS: 273 14:42:03 -138.237206 0.0000 BFGS: 274 14:42:04 -138.237206 0.0000 BFGS: 275 14:42:04 -138.237206 0.0000 BFGS: 276 14:42:05 -138.237206 0.0000 BFGS: 277 14:42:05 -138.237206 0.0000 BFGS: 278 14:42:06 -138.237206 0.0000 BFGS: 279 14:42:06 -138.237206 0.0000 BFGS: 280 14:42:07 -138.237206 0.0000 BFGS: 281 14:42:07 -138.237206 0.0000 BFGS: 282 14:42:07 -138.237206 0.0000 BFGS: 283 14:42:08 -138.237206 0.0000 BFGS: 284 14:42:08 -138.237206 0.0000 BFGS: 285 14:42:09 -138.237206 0.0000 BFGS: 286 14:42:09 -138.237206 0.0000 Minimization converged after 286 steps. Maximum force component: 5.793325692105671e-09 eV/Angstrom Maximum stress component: 5.0596624750588936e-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 0.3895494 ] [0.51010937 0.59339692 0.6104506 ] [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([[8.064449867026546, -1.0643846641328127e-18, 0.0185088233084777], [-5.22104765509685e-19, 4.089299589698256, 2.0325978275485922e-17], [0.119393208241711, 4.057763378174652e-17, 7.7391826597204325]]) forces = [[-1.88605989e-09 -2.39294843e-09 -3.62073365e-09] [ 1.88605989e-09 -2.39294843e-09 3.62073365e-09] [-2.59796893e-09 1.98351915e-09 1.92092911e-09] [ 2.59796893e-09 1.98351915e-09 -1.92092911e-09] [-1.55865070e-09 -1.25128263e-09 -1.14327233e-09] [ 1.55865070e-09 -1.25128263e-09 1.14327233e-09] [ 2.51827217e-09 -1.56419888e-09 5.66052077e-10] [-2.51827217e-09 -1.56419888e-09 -5.66052077e-10] [ 1.26879767e-09 7.60798488e-10 -6.17589810e-10] [-1.26879767e-09 7.60798488e-10 6.17589810e-10] [ 1.64157487e-10 5.05027725e-10 -1.06874283e-09] [-1.64157487e-10 5.05027725e-10 1.06874283e-09] [ 9.30474119e-10 -2.88739437e-10 -8.92389611e-10] [-9.30474119e-10 -2.88739437e-10 8.92389611e-10] [-4.99596183e-10 3.63333804e-10 7.79824080e-10] [ 4.99596183e-10 3.63333804e-10 -7.79824080e-10] [-8.29629497e-10 -1.32332573e-10 1.95086437e-09] [ 8.29629497e-10 -1.32332573e-10 -1.95086437e-09] [-7.10689462e-10 -1.14507771e-09 -3.31393833e-09] [ 7.10689462e-10 -1.14507771e-09 3.31393833e-09] [ 1.10364746e-09 -9.25999312e-10 -9.89066804e-12] [-1.10364746e-09 -9.25999312e-10 9.89066804e-12] [-3.95027352e-09 2.97942251e-09 3.17875491e-09] [ 3.95027352e-09 2.97942251e-09 -3.17875491e-09] [ 4.65121498e-09 -7.57560819e-10 1.33201214e-09] [-4.65121498e-09 -7.57560819e-10 -1.33201214e-09] [-2.91844783e-09 2.96481868e-09 4.23998757e-09] [ 2.91844783e-09 2.96481868e-09 -4.23998757e-09] [ 3.66375626e-09 1.32141598e-10 -2.81874574e-09] [-3.66375626e-09 1.32141598e-10 2.81874574e-09] [-1.67126980e-09 -7.87705257e-10 2.12478399e-09] [ 1.67126980e-09 -7.87705257e-10 -2.12478399e-09] [-5.79332569e-09 -2.82880870e-10 1.52113749e-09] [ 5.79332569e-09 -2.82880870e-10 -1.52113749e-09] [ 4.18957798e-09 -1.60337177e-10 1.84713391e-09] [-4.18957798e-09 -1.60337177e-10 -1.84713391e-09]] stress = [ 3.55113854e-11 2.43643816e-11 5.05966248e-11 -1.87716398e-30 -1.52263855e-11 3.71589298e-30] energy per atom = -3.8037049614028464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0