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