element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 17:03:56 -84.898811 28.441960 BFGS: 1 17:03:56 -90.857016 155.424443 BFGS: 2 17:03:56 -93.754358 60.637051 BFGS: 3 17:03:57 -98.969176 12.262117 BFGS: 4 17:03:57 -100.837015 12.968901 BFGS: 5 17:03:58 -102.690204 32.443704 BFGS: 6 17:03:58 -102.190560 44.158189 BFGS: 7 17:03:59 -103.278967 8.617038 BFGS: 8 17:03:59 -104.553009 22.814246 BFGS: 9 17:03:59 -105.357334 73.357943 BFGS: 10 17:04:00 -106.383642 14.716330 BFGS: 11 17:04:00 -107.324864 24.992212 BFGS: 12 17:04:01 -107.051491 17.110290 BFGS: 13 17:04:01 -107.567690 21.557997 BFGS: 14 17:04:01 -108.128738 16.399877 BFGS: 15 17:04:02 -108.291582 9.516946 BFGS: 16 17:04:02 -108.624664 9.109649 BFGS: 17 17:04:02 -108.696536 8.852755 BFGS: 18 17:04:03 -108.935279 13.590058 BFGS: 19 17:04:03 -108.709210 6.732024 BFGS: 20 17:04:03 -108.998606 4.429122 BFGS: 21 17:04:04 -109.115135 15.132398 BFGS: 22 17:04:04 -109.211197 3.765711 BFGS: 23 17:04:05 -109.277764 3.255283 BFGS: 24 17:04:05 -109.355259 3.407431 BFGS: 25 17:04:05 -109.410613 3.431486 BFGS: 26 17:04:06 -109.453414 2.840665 BFGS: 27 17:04:06 -109.506353 1.283785 BFGS: 28 17:04:07 -109.549537 3.507404 BFGS: 29 17:04:07 -109.584097 1.792605 BFGS: 30 17:04:07 -109.622668 2.192459 BFGS: 31 17:04:08 -109.652046 1.936825 BFGS: 32 17:04:08 -109.677757 1.590728 BFGS: 33 17:04:09 -109.702084 1.419397 BFGS: 34 17:04:09 -109.728766 1.199815 BFGS: 35 17:04:09 -109.743833 1.779235 BFGS: 36 17:04:10 -109.760951 2.073660 BFGS: 37 17:04:10 -109.777313 2.251943 BFGS: 38 17:04:10 -109.793819 2.462316 BFGS: 39 17:04:11 -109.801136 1.156835 BFGS: 40 17:04:11 -109.819410 0.694193 BFGS: 41 17:04:12 -109.835630 1.349409 BFGS: 42 17:04:12 -109.869272 1.748036 BFGS: 43 17:04:12 -109.810560 6.095954 BFGS: 44 17:04:13 -109.881602 1.195883 BFGS: 45 17:04:14 -109.887242 1.250818 BFGS: 46 17:04:14 -109.903475 0.677689 BFGS: 47 17:04:15 -109.908993 0.856341 BFGS: 48 17:04:15 -109.917394 0.751013 BFGS: 49 17:04:16 -109.923363 0.889468 BFGS: 50 17:04:16 -109.928920 0.463811 BFGS: 51 17:04:17 -109.931882 0.673807 BFGS: 52 17:04:17 -109.933710 0.347622 BFGS: 53 17:04:18 -109.935003 0.348876 BFGS: 54 17:04:18 -109.936624 0.286982 BFGS: 55 17:04:18 -109.937936 0.280534 BFGS: 56 17:04:19 -109.940646 0.326120 BFGS: 57 17:04:19 -109.941926 0.506861 BFGS: 58 17:04:20 -109.944119 0.520012 BFGS: 59 17:04:20 -109.945544 0.497318 BFGS: 60 17:04:21 -109.947089 0.273756 BFGS: 61 17:04:21 -109.948694 0.282025 BFGS: 62 17:04:22 -109.950538 0.368760 BFGS: 63 17:04:22 -109.952004 0.398395 BFGS: 64 17:04:23 -109.952966 0.264329 BFGS: 65 17:04:23 -109.953612 0.172437 BFGS: 66 17:04:23 -109.954183 0.210669 BFGS: 67 17:04:24 -109.954722 0.180291 BFGS: 68 17:04:25 -109.954902 0.102090 BFGS: 69 17:04:25 -109.954920 0.045831 BFGS: 70 17:04:26 -109.954914 0.036168 BFGS: 71 17:04:26 -109.954912 0.057887 BFGS: 72 17:04:27 -109.954932 0.063302 BFGS: 73 17:04:27 -109.954987 0.066939 BFGS: 74 17:04:28 -109.955066 0.051919 BFGS: 75 17:04:28 -109.955162 0.036698 BFGS: 76 17:04:29 -109.955281 0.047928 BFGS: 77 17:04:29 -109.955412 0.059568 BFGS: 78 17:04:29 -109.955512 0.062733 BFGS: 79 17:04:30 -109.955561 0.069932 BFGS: 80 17:04:30 -109.955579 0.068341 BFGS: 81 17:04:30 -109.955590 0.055000 BFGS: 82 17:04:31 -109.955606 0.036226 BFGS: 83 17:04:31 -109.955626 0.028301 BFGS: 84 17:04:32 -109.955644 0.029317 BFGS: 85 17:04:32 -109.955658 0.028349 BFGS: 86 17:04:33 -109.955665 0.023209 BFGS: 87 17:04:33 -109.955666 0.016602 BFGS: 88 17:04:33 -109.955662 0.013566 BFGS: 89 17:04:34 -109.955660 0.015072 BFGS: 90 17:04:34 -109.955660 0.019099 BFGS: 91 17:04:35 -109.955663 0.023985 BFGS: 92 17:04:35 -109.955668 0.027241 BFGS: 93 17:04:35 -109.955673 0.026253 BFGS: 94 17:04:36 -109.955678 0.021178 BFGS: 95 17:04:36 -109.955684 0.016506 BFGS: 96 17:04:36 -109.955693 0.018579 BFGS: 97 17:04:37 -109.955707 0.014373 BFGS: 98 17:04:37 -109.955722 0.010782 BFGS: 99 17:04:38 -109.955736 0.007231 BFGS: 100 17:04:38 -109.955744 0.012306 BFGS: 101 17:04:38 -109.955747 0.017263 BFGS: 102 17:04:39 -109.955746 0.024191 BFGS: 103 17:04:40 -109.955742 0.028985 BFGS: 104 17:04:40 -109.955739 0.027823 BFGS: 105 17:04:41 -109.955741 0.021753 BFGS: 106 17:04:41 -109.955748 0.013160 BFGS: 107 17:04:42 -109.955758 0.006483 BFGS: 108 17:04:43 -109.955767 0.005562 BFGS: 109 17:04:43 -109.955771 0.005160 BFGS: 110 17:04:44 -109.955772 0.004104 BFGS: 111 17:04:44 -109.955771 0.002808 BFGS: 112 17:04:45 -109.955771 0.002517 BFGS: 113 17:04:45 -109.955770 0.001888 BFGS: 114 17:04:46 -109.955770 0.002230 BFGS: 115 17:04:46 -109.955771 0.002540 BFGS: 116 17:04:47 -109.955771 0.002525 BFGS: 117 17:04:47 -109.955771 0.002640 BFGS: 118 17:04:47 -109.955771 0.002142 BFGS: 119 17:04:48 -109.955770 0.001401 BFGS: 120 17:04:48 -109.955770 0.001340 BFGS: 121 17:04:48 -109.955770 0.001401 BFGS: 122 17:04:49 -109.955770 0.001086 BFGS: 123 17:04:49 -109.955770 0.001371 BFGS: 124 17:04:50 -109.955770 0.001788 BFGS: 125 17:04:50 -109.955770 0.001810 BFGS: 126 17:04:51 -109.955769 0.001199 BFGS: 127 17:04:51 -109.955768 0.001275 BFGS: 128 17:04:51 -109.955767 0.001508 BFGS: 129 17:04:52 -109.955767 0.001501 BFGS: 130 17:04:52 -109.955766 0.001615 BFGS: 131 17:04:53 -109.955766 0.001383 BFGS: 132 17:04:53 -109.955766 0.000781 BFGS: 133 17:04:53 -109.955767 0.000774 BFGS: 134 17:04:54 -109.955767 0.000749 BFGS: 135 17:04:54 -109.955767 0.000543 BFGS: 136 17:04:54 -109.955767 0.000488 BFGS: 137 17:04:55 -109.955767 0.000474 BFGS: 138 17:04:55 -109.955767 0.000432 BFGS: 139 17:04:56 -109.955766 0.000383 BFGS: 140 17:04:56 -109.955766 0.000352 BFGS: 141 17:04:57 -109.955766 0.000340 BFGS: 142 17:04:57 -109.955766 0.000335 BFGS: 143 17:04:57 -109.955767 0.000331 BFGS: 144 17:04:58 -109.955767 0.000329 BFGS: 145 17:04:58 -109.955767 0.000327 BFGS: 146 17:04:58 -109.955767 0.000325 BFGS: 147 17:04:59 -109.955767 0.000322 BFGS: 148 17:04:59 -109.955767 0.000319 BFGS: 149 17:04:59 -109.955767 0.000317 BFGS: 150 17:05:00 -109.955767 0.000315 BFGS: 151 17:05:00 -109.955767 0.000315 BFGS: 152 17:05:01 -109.955767 0.000315 BFGS: 153 17:05:01 -109.955767 0.000316 BFGS: 154 17:05:02 -109.955767 0.000316 BFGS: 155 17:05:02 -109.955767 0.000315 BFGS: 156 17:05:03 -109.955767 0.000315 BFGS: 157 17:05:03 -109.955767 0.000316 BFGS: 158 17:05:04 -109.955767 0.000317 BFGS: 159 17:05:04 -109.955767 0.000319 BFGS: 160 17:05:04 -109.955767 0.000322 BFGS: 161 17:05:05 -109.955767 0.000324 BFGS: 162 17:05:05 -109.955767 0.000325 BFGS: 163 17:05:06 -109.955767 0.000353 BFGS: 164 17:05:06 -109.955767 0.000379 BFGS: 165 17:05:06 -109.955767 0.000391 BFGS: 166 17:05:07 -109.955767 0.000383 BFGS: 167 17:05:08 -109.955767 0.000356 BFGS: 168 17:05:08 -109.955767 0.000324 BFGS: 169 17:05:08 -109.955766 0.000303 BFGS: 170 17:05:09 -109.955766 0.000403 BFGS: 171 17:05:09 -109.955766 0.000499 BFGS: 172 17:05:10 -109.955767 0.000551 BFGS: 173 17:05:10 -109.955767 0.000544 BFGS: 174 17:05:11 -109.955767 0.000536 BFGS: 175 17:05:11 -109.955767 0.000441 BFGS: 176 17:05:11 -109.955767 0.000316 BFGS: 177 17:05:12 -109.955767 0.000220 BFGS: 178 17:05:13 -109.955767 0.000151 BFGS: 179 17:05:13 -109.955767 0.000119 BFGS: 180 17:05:13 -109.955766 0.000134 BFGS: 181 17:05:14 -109.955766 0.000193 BFGS: 182 17:05:14 -109.955766 0.000233 BFGS: 183 17:05:14 -109.955766 0.000263 BFGS: 184 17:05:15 -109.955766 0.000257 BFGS: 185 17:05:15 -109.955766 0.000223 BFGS: 186 17:05:16 -109.955767 0.000170 BFGS: 187 17:05:16 -109.955767 0.000102 BFGS: 188 17:05:16 -109.955767 0.000066 BFGS: 189 17:05:17 -109.955767 0.000072 BFGS: 190 17:05:17 -109.955766 0.000070 BFGS: 191 17:05:18 -109.955766 0.000050 BFGS: 192 17:05:18 -109.955766 0.000018 BFGS: 193 17:05:19 -109.955766 0.000006 BFGS: 194 17:05:19 -109.955766 0.000006 BFGS: 195 17:05:20 -109.955766 0.000006 BFGS: 196 17:05:20 -109.955766 0.000005 BFGS: 197 17:05:20 -109.955766 0.000005 BFGS: 198 17:05:21 -109.955766 0.000004 BFGS: 199 17:05:21 -109.955766 0.000004 BFGS: 200 17:05:21 -109.955766 0.000003 BFGS: 201 17:05:22 -109.955766 0.000003 BFGS: 202 17:05:22 -109.955766 0.000003 BFGS: 203 17:05:23 -109.955766 0.000002 BFGS: 204 17:05:23 -109.955766 0.000002 BFGS: 205 17:05:23 -109.955766 0.000002 BFGS: 206 17:05:24 -109.955766 0.000002 BFGS: 207 17:05:24 -109.955766 0.000002 BFGS: 208 17:05:24 -109.955766 0.000001 BFGS: 209 17:05:25 -109.955766 0.000001 BFGS: 210 17:05:25 -109.955766 0.000001 BFGS: 211 17:05:25 -109.955766 0.000001 BFGS: 212 17:05:26 -109.955766 0.000001 BFGS: 213 17:05:26 -109.955766 0.000001 BFGS: 214 17:05:27 -109.955766 0.000001 BFGS: 215 17:05:27 -109.955766 0.000001 BFGS: 216 17:05:28 -109.955766 0.000001 BFGS: 217 17:05:28 -109.955766 0.000001 BFGS: 218 17:05:29 -109.955766 0.000000 BFGS: 219 17:05:29 -109.955766 0.000000 BFGS: 220 17:05:29 -109.955766 0.000000 BFGS: 221 17:05:30 -109.955766 0.000000 BFGS: 222 17:05:30 -109.955766 0.000000 BFGS: 223 17:05:30 -109.955766 0.000000 BFGS: 224 17:05:30 -109.955766 0.000000 BFGS: 225 17:05:31 -109.955766 0.000000 BFGS: 226 17:05:31 -109.955766 0.000000 BFGS: 227 17:05:31 -109.955766 0.000000 BFGS: 228 17:05:32 -109.955766 0.000000 BFGS: 229 17:05:32 -109.955766 0.000000 BFGS: 230 17:05:33 -109.955766 0.000000 BFGS: 231 17:05:33 -109.955766 0.000000 BFGS: 232 17:05:33 -109.955766 0.000000 BFGS: 233 17:05:34 -109.955766 0.000000 BFGS: 234 17:05:34 -109.955766 0.000000 BFGS: 235 17:05:34 -109.955766 0.000000 BFGS: 236 17:05:35 -109.955766 0.000000 BFGS: 237 17:05:35 -109.955766 0.000000 BFGS: 238 17:05:35 -109.955766 0.000000 BFGS: 239 17:05:36 -109.955766 0.000000 BFGS: 240 17:05:36 -109.955766 0.000000 BFGS: 241 17:05:37 -109.955766 0.000000 BFGS: 242 17:05:37 -109.955766 0.000000 BFGS: 243 17:05:37 -109.955766 0.000000 BFGS: 244 17:05:38 -109.955766 0.000000 BFGS: 245 17:05:39 -109.955766 0.000000 BFGS: 246 17:05:39 -109.955766 0.000000 BFGS: 247 17:05:40 -109.955766 0.000000 BFGS: 248 17:05:40 -109.955766 0.000000 BFGS: 249 17:05:40 -109.955766 0.000000 BFGS: 250 17:05:41 -109.955766 0.000000 BFGS: 251 17:05:41 -109.955766 0.000000 BFGS: 252 17:05:42 -109.955766 0.000000 BFGS: 253 17:05:42 -109.955766 0.000000 BFGS: 254 17:05:42 -109.955766 0.000000 BFGS: 255 17:05:43 -109.955766 0.000000 Minimization converged after 255 steps. Maximum force component: 6.9779565827984995e-09 eV/Angstrom Maximum stress component: 1.3707593599023838e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.13302794 0.15782414 0.88374666] [0.60949985 0.96011708 0.53454731] [0.33743265 0.42394569 0.19381211] [0.15449765 0.58436531 0.5801758 ] [0.6752503 0.53281731 0.83559718] [0.03824067 0.06309309 0.43149497] [0.77906298 0.45144944 0.43356183] [0.3974936 0.20442524 0.65866019] [0.87429178 0.83452296 0.06699845] [0.56788541 0.18920112 0.09680978] [0.31045642 0.81084818 0.31553107] [0.45234985 0.76308825 0.96571372] [0.4942565 0.6011731 0.23599412] [0.04738734 0.25521494 0.57728714] [0.40270758 0.14295143 0.2113648 ] [0.50231961 0.37249057 0.8138593 ] [0.08506499 0.8315471 0.34515506] [0.63947486 0.81992506 0.82142385]] cellpar = Cell([[6.830086319844568, -0.02460008825711358, -0.05212404531660352], [1.1316662792354704, 5.997636130170837, 0.047064589441800406], [-3.0862605629950646, 2.228687102177107, 5.113680420322257]]) forces = [[ 2.04387647e-10 -1.36910676e-09 2.62354459e-10] [-2.18229500e-10 6.15055034e-10 2.19923355e-10] [ 8.80982663e-11 7.98856580e-10 1.07462032e-10] [-4.49996364e-10 -8.12680320e-10 6.77491702e-10] [-5.93311556e-10 1.06392294e-10 -7.55314533e-10] [-5.62062180e-10 -1.21193254e-09 1.82239084e-10] [ 1.01988465e-09 -3.58089087e-10 9.12797933e-11] [ 4.80094565e-10 3.17573365e-10 -8.49695409e-10] [-3.59017295e-10 2.62402253e-11 -6.37759496e-10] [-7.35161323e-11 -4.07721073e-10 3.99113986e-10] [ 9.29731901e-10 -4.61057934e-10 3.02638131e-10] [-1.45041910e-10 -3.49737241e-10 -2.46468889e-10] [-1.79726794e-09 -4.86465008e-09 7.98418536e-10] [-1.48789782e-09 -1.43932376e-09 -1.78332700e-09] [ 2.23185457e-10 5.67478420e-09 2.09967098e-09] [ 6.97795658e-09 5.15199699e-09 5.07611533e-10] [-1.03332297e-09 -6.43765392e-11 -8.68443217e-10] [-3.20369687e-09 -1.35220789e-09 -5.07188536e-10]] stress = [-1.75092769e-11 1.37075936e-10 -1.11590851e-11 1.69341661e-12 8.82917134e-12 1.73303674e-12] energy per atom = -6.012640587998971 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0