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 15:14:17 -84.898811 28.4420 BFGS: 1 15:14:17 -90.857016 155.4244 BFGS: 2 15:14:18 -93.754358 60.6371 BFGS: 3 15:14:18 -98.969176 12.2621 BFGS: 4 15:14:18 -100.837015 12.9689 BFGS: 5 15:14:18 -102.690204 32.4437 BFGS: 6 15:14:18 -102.190560 44.1582 BFGS: 7 15:14:18 -103.278967 8.6170 BFGS: 8 15:14:18 -104.553009 22.8142 BFGS: 9 15:14:18 -105.357334 73.3579 BFGS: 10 15:14:18 -106.383642 14.7163 BFGS: 11 15:14:18 -107.324864 24.9922 BFGS: 12 15:14:18 -107.051491 17.1103 BFGS: 13 15:14:18 -107.567690 21.5580 BFGS: 14 15:14:18 -108.128738 16.3999 BFGS: 15 15:14:18 -108.291582 9.5169 BFGS: 16 15:14:18 -108.624664 9.1096 BFGS: 17 15:14:18 -108.696536 8.8528 BFGS: 18 15:14:18 -108.935279 13.5901 BFGS: 19 15:14:18 -108.709210 6.7320 BFGS: 20 15:14:19 -108.998606 4.4291 BFGS: 21 15:14:19 -109.115135 15.1324 BFGS: 22 15:14:19 -109.211198 3.7657 BFGS: 23 15:14:19 -109.277764 3.2553 BFGS: 24 15:14:19 -109.355259 3.4074 BFGS: 25 15:14:19 -109.410613 3.4315 BFGS: 26 15:14:19 -109.453414 2.8407 BFGS: 27 15:14:19 -109.506353 1.2838 BFGS: 28 15:14:20 -109.549537 3.5074 BFGS: 29 15:14:20 -109.584097 1.7926 BFGS: 30 15:14:20 -109.622668 2.1925 BFGS: 31 15:14:20 -109.652046 1.9368 BFGS: 32 15:14:20 -109.677757 1.5907 BFGS: 33 15:14:21 -109.702084 1.4194 BFGS: 34 15:14:21 -109.728766 1.1998 BFGS: 35 15:14:21 -109.743833 1.7792 BFGS: 36 15:14:21 -109.760951 2.0737 BFGS: 37 15:14:21 -109.777313 2.2519 BFGS: 38 15:14:21 -109.793819 2.4623 BFGS: 39 15:14:22 -109.801136 1.1568 BFGS: 40 15:14:22 -109.819410 0.6942 BFGS: 41 15:14:22 -109.835630 1.3494 BFGS: 42 15:14:22 -109.869272 1.7480 BFGS: 43 15:14:22 -109.810561 6.0959 BFGS: 44 15:14:22 -109.881602 1.1959 BFGS: 45 15:14:22 -109.887242 1.2508 BFGS: 46 15:14:22 -109.903475 0.6777 BFGS: 47 15:14:22 -109.908993 0.8564 BFGS: 48 15:14:22 -109.917393 0.7510 BFGS: 49 15:14:23 -109.923363 0.8895 BFGS: 50 15:14:23 -109.928920 0.4638 BFGS: 51 15:14:23 -109.931882 0.6738 BFGS: 52 15:14:23 -109.933710 0.3476 BFGS: 53 15:14:23 -109.935003 0.3489 BFGS: 54 15:14:23 -109.936624 0.2870 BFGS: 55 15:14:23 -109.937936 0.2805 BFGS: 56 15:14:23 -109.940646 0.3261 BFGS: 57 15:14:23 -109.941925 0.5068 BFGS: 58 15:14:23 -109.944119 0.5200 BFGS: 59 15:14:23 -109.945544 0.4973 BFGS: 60 15:14:23 -109.947089 0.2738 BFGS: 61 15:14:23 -109.948693 0.2820 BFGS: 62 15:14:23 -109.950538 0.3687 BFGS: 63 15:14:23 -109.952004 0.3984 BFGS: 64 15:14:23 -109.952966 0.2643 BFGS: 65 15:14:23 -109.953612 0.1724 BFGS: 66 15:14:23 -109.954183 0.2106 BFGS: 67 15:14:24 -109.954722 0.1803 BFGS: 68 15:14:24 -109.954902 0.1021 BFGS: 69 15:14:24 -109.954920 0.0458 BFGS: 70 15:14:24 -109.954914 0.0362 BFGS: 71 15:14:24 -109.954912 0.0579 BFGS: 72 15:14:24 -109.954932 0.0633 BFGS: 73 15:14:24 -109.954987 0.0669 BFGS: 74 15:14:24 -109.955066 0.0519 BFGS: 75 15:14:24 -109.955162 0.0367 BFGS: 76 15:14:24 -109.955281 0.0479 BFGS: 77 15:14:24 -109.955412 0.0596 BFGS: 78 15:14:24 -109.955512 0.0627 BFGS: 79 15:14:24 -109.955561 0.0699 BFGS: 80 15:14:24 -109.955579 0.0683 BFGS: 81 15:14:24 -109.955590 0.0550 BFGS: 82 15:14:25 -109.955606 0.0362 BFGS: 83 15:14:25 -109.955626 0.0283 BFGS: 84 15:14:25 -109.955644 0.0293 BFGS: 85 15:14:25 -109.955658 0.0284 BFGS: 86 15:14:25 -109.955665 0.0232 BFGS: 87 15:14:25 -109.955666 0.0166 BFGS: 88 15:14:25 -109.955662 0.0136 BFGS: 89 15:14:25 -109.955660 0.0151 BFGS: 90 15:14:25 -109.955660 0.0191 BFGS: 91 15:14:25 -109.955663 0.0240 BFGS: 92 15:14:25 -109.955668 0.0272 BFGS: 93 15:14:26 -109.955673 0.0262 BFGS: 94 15:14:26 -109.955678 0.0212 BFGS: 95 15:14:26 -109.955684 0.0165 BFGS: 96 15:14:26 -109.955693 0.0186 BFGS: 97 15:14:26 -109.955707 0.0144 BFGS: 98 15:14:26 -109.955722 0.0108 BFGS: 99 15:14:26 -109.955736 0.0072 BFGS: 100 15:14:26 -109.955744 0.0123 BFGS: 101 15:14:26 -109.955747 0.0173 BFGS: 102 15:14:26 -109.955746 0.0242 BFGS: 103 15:14:26 -109.955742 0.0290 BFGS: 104 15:14:26 -109.955739 0.0278 BFGS: 105 15:14:27 -109.955741 0.0218 BFGS: 106 15:14:27 -109.955748 0.0132 BFGS: 107 15:14:27 -109.955758 0.0065 BFGS: 108 15:14:27 -109.955767 0.0056 BFGS: 109 15:14:27 -109.955771 0.0052 BFGS: 110 15:14:27 -109.955772 0.0041 BFGS: 111 15:14:27 -109.955771 0.0028 BFGS: 112 15:14:27 -109.955771 0.0025 BFGS: 113 15:14:27 -109.955770 0.0019 BFGS: 114 15:14:27 -109.955770 0.0022 BFGS: 115 15:14:27 -109.955771 0.0025 BFGS: 116 15:14:27 -109.955771 0.0025 BFGS: 117 15:14:27 -109.955771 0.0026 BFGS: 118 15:14:27 -109.955771 0.0021 BFGS: 119 15:14:27 -109.955770 0.0014 BFGS: 120 15:14:27 -109.955770 0.0013 BFGS: 121 15:14:27 -109.955770 0.0014 BFGS: 122 15:14:27 -109.955770 0.0011 BFGS: 123 15:14:27 -109.955770 0.0014 BFGS: 124 15:14:27 -109.955770 0.0018 BFGS: 125 15:14:28 -109.955770 0.0018 BFGS: 126 15:14:28 -109.955769 0.0012 BFGS: 127 15:14:28 -109.955768 0.0013 BFGS: 128 15:14:28 -109.955767 0.0015 BFGS: 129 15:14:28 -109.955767 0.0015 BFGS: 130 15:14:28 -109.955766 0.0016 BFGS: 131 15:14:28 -109.955766 0.0014 BFGS: 132 15:14:28 -109.955766 0.0008 BFGS: 133 15:14:28 -109.955767 0.0008 BFGS: 134 15:14:28 -109.955767 0.0007 BFGS: 135 15:14:28 -109.955767 0.0005 BFGS: 136 15:14:28 -109.955767 0.0005 BFGS: 137 15:14:28 -109.955767 0.0005 BFGS: 138 15:14:28 -109.955767 0.0004 BFGS: 139 15:14:28 -109.955766 0.0004 BFGS: 140 15:14:28 -109.955766 0.0004 BFGS: 141 15:14:28 -109.955766 0.0003 BFGS: 142 15:14:29 -109.955766 0.0003 BFGS: 143 15:14:29 -109.955767 0.0003 BFGS: 144 15:14:29 -109.955767 0.0003 BFGS: 145 15:14:29 -109.955767 0.0003 BFGS: 146 15:14:29 -109.955767 0.0003 BFGS: 147 15:14:29 -109.955767 0.0003 BFGS: 148 15:14:29 -109.955767 0.0003 BFGS: 149 15:14:29 -109.955767 0.0003 BFGS: 150 15:14:29 -109.955767 0.0003 BFGS: 151 15:14:29 -109.955767 0.0003 BFGS: 152 15:14:29 -109.955767 0.0003 BFGS: 153 15:14:29 -109.955767 0.0003 BFGS: 154 15:14:29 -109.955767 0.0003 BFGS: 155 15:14:29 -109.955767 0.0003 BFGS: 156 15:14:29 -109.955767 0.0003 BFGS: 157 15:14:29 -109.955767 0.0003 BFGS: 158 15:14:29 -109.955767 0.0003 BFGS: 159 15:14:29 -109.955767 0.0003 BFGS: 160 15:14:29 -109.955767 0.0003 BFGS: 161 15:14:29 -109.955767 0.0003 BFGS: 162 15:14:29 -109.955767 0.0003 BFGS: 163 15:14:30 -109.955767 0.0004 BFGS: 164 15:14:30 -109.955767 0.0004 BFGS: 165 15:14:30 -109.955767 0.0004 BFGS: 166 15:14:30 -109.955767 0.0004 BFGS: 167 15:14:30 -109.955767 0.0004 BFGS: 168 15:14:30 -109.955767 0.0003 BFGS: 169 15:14:30 -109.955766 0.0003 BFGS: 170 15:14:30 -109.955766 0.0004 BFGS: 171 15:14:30 -109.955766 0.0005 BFGS: 172 15:14:30 -109.955767 0.0006 BFGS: 173 15:14:30 -109.955767 0.0005 BFGS: 174 15:14:30 -109.955767 0.0005 BFGS: 175 15:14:30 -109.955767 0.0004 BFGS: 176 15:14:30 -109.955767 0.0003 BFGS: 177 15:14:30 -109.955767 0.0002 BFGS: 178 15:14:30 -109.955767 0.0002 BFGS: 179 15:14:30 -109.955767 0.0001 BFGS: 180 15:14:30 -109.955766 0.0001 BFGS: 181 15:14:30 -109.955766 0.0002 BFGS: 182 15:14:30 -109.955766 0.0002 BFGS: 183 15:14:30 -109.955766 0.0003 BFGS: 184 15:14:31 -109.955766 0.0003 BFGS: 185 15:14:31 -109.955766 0.0002 BFGS: 186 15:14:31 -109.955767 0.0002 BFGS: 187 15:14:31 -109.955767 0.0001 BFGS: 188 15:14:31 -109.955767 0.0001 BFGS: 189 15:14:31 -109.955767 0.0001 BFGS: 190 15:14:31 -109.955766 0.0001 BFGS: 191 15:14:31 -109.955766 0.0001 BFGS: 192 15:14:31 -109.955766 0.0000 BFGS: 193 15:14:31 -109.955766 0.0000 BFGS: 194 15:14:31 -109.955766 0.0000 BFGS: 195 15:14:31 -109.955766 0.0000 BFGS: 196 15:14:31 -109.955766 0.0000 BFGS: 197 15:14:31 -109.955766 0.0000 BFGS: 198 15:14:31 -109.955766 0.0000 BFGS: 199 15:14:31 -109.955766 0.0000 BFGS: 200 15:14:31 -109.955766 0.0000 BFGS: 201 15:14:31 -109.955766 0.0000 BFGS: 202 15:14:31 -109.955766 0.0000 BFGS: 203 15:14:31 -109.955766 0.0000 BFGS: 204 15:14:31 -109.955766 0.0000 BFGS: 205 15:14:32 -109.955766 0.0000 BFGS: 206 15:14:32 -109.955766 0.0000 BFGS: 207 15:14:32 -109.955766 0.0000 BFGS: 208 15:14:32 -109.955766 0.0000 BFGS: 209 15:14:32 -109.955766 0.0000 BFGS: 210 15:14:32 -109.955766 0.0000 BFGS: 211 15:14:32 -109.955766 0.0000 BFGS: 212 15:14:32 -109.955766 0.0000 BFGS: 213 15:14:32 -109.955766 0.0000 BFGS: 214 15:14:32 -109.955766 0.0000 BFGS: 215 15:14:32 -109.955766 0.0000 BFGS: 216 15:14:32 -109.955766 0.0000 BFGS: 217 15:14:32 -109.955766 0.0000 BFGS: 218 15:14:32 -109.955766 0.0000 BFGS: 219 15:14:32 -109.955766 0.0000 BFGS: 220 15:14:32 -109.955766 0.0000 BFGS: 221 15:14:32 -109.955766 0.0000 BFGS: 222 15:14:32 -109.955766 0.0000 BFGS: 223 15:14:32 -109.955766 0.0000 BFGS: 224 15:14:32 -109.955766 0.0000 BFGS: 225 15:14:32 -109.955766 0.0000 BFGS: 226 15:14:33 -109.955766 0.0000 BFGS: 227 15:14:33 -109.955766 0.0000 BFGS: 228 15:14:33 -109.955766 0.0000 BFGS: 229 15:14:33 -109.955766 0.0000 BFGS: 230 15:14:33 -109.955766 0.0000 BFGS: 231 15:14:33 -109.955766 0.0000 BFGS: 232 15:14:33 -109.955766 0.0000 BFGS: 233 15:14:33 -109.955766 0.0000 BFGS: 234 15:14:33 -109.955766 0.0000 BFGS: 235 15:14:33 -109.955766 0.0000 BFGS: 236 15:14:33 -109.955766 0.0000 BFGS: 237 15:14:33 -109.955766 0.0000 BFGS: 238 15:14:33 -109.955766 0.0000 BFGS: 239 15:14:33 -109.955766 0.0000 BFGS: 240 15:14:33 -109.955766 0.0000 BFGS: 241 15:14:33 -109.955766 0.0000 BFGS: 242 15:14:33 -109.955766 0.0000 BFGS: 243 15:14:33 -109.955766 0.0000 BFGS: 244 15:14:33 -109.955766 0.0000 BFGS: 245 15:14:34 -109.955766 0.0000 BFGS: 246 15:14:34 -109.955766 0.0000 BFGS: 247 15:14:34 -109.955766 0.0000 BFGS: 248 15:14:34 -109.955766 0.0000 BFGS: 249 15:14:34 -109.955766 0.0000 BFGS: 250 15:14:34 -109.955766 0.0000 BFGS: 251 15:14:34 -109.955766 0.0000 BFGS: 252 15:14:34 -109.955766 0.0000 BFGS: 253 15:14:34 -109.955766 0.0000 BFGS: 254 15:14:34 -109.955766 0.0000 BFGS: 255 15:14:34 -109.955766 0.0000 BFGS: 256 15:14:34 -109.955766 0.0000 BFGS: 257 15:14:34 -109.955766 0.0000 BFGS: 258 15:14:34 -109.955766 0.0000 Minimization converged after 258 steps. Maximum force component: 5.2989411231695335e-09 eV/Angstrom Maximum stress component: 9.149852348326285e-11 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([[6.830086319799006, -0.024600104813185947, -0.05212403876449381], [1.131666293832831, 5.997636127312767, 0.04706460141108267], [-3.0862605624741986, 2.2286871004262765, 5.1136804213628695]]) forces = [[ 2.81096327e-10 -9.25346202e-10 7.99223239e-10] [-7.90323261e-11 5.89240966e-10 -8.10381180e-11] [-6.43118189e-11 4.47992530e-10 6.76672700e-11] [-2.55858347e-10 -9.37119523e-10 1.19107092e-09] [-3.74569167e-10 -3.63755201e-11 -5.57618580e-10] [-4.96084406e-10 -1.02830365e-09 6.99025313e-11] [ 6.06252493e-10 -1.79640985e-10 1.68887215e-11] [ 5.94830415e-10 1.05918239e-10 -7.20085030e-10] [-2.17811316e-10 3.38572202e-11 -5.35594463e-10] [-2.06246463e-10 -3.81619422e-10 5.76854667e-10] [ 1.11886806e-09 1.60265850e-10 3.50993628e-11] [-1.47777544e-10 -4.41367935e-11 -5.34442457e-10] [-1.04330911e-09 -2.66146442e-09 9.46400357e-10] [-1.32469010e-09 -1.19284305e-09 -1.31932354e-09] [-6.04106802e-10 2.52075989e-09 1.33039599e-09] [ 5.29894112e-09 4.34439954e-09 2.89612025e-10] [-6.14929136e-10 1.65682338e-10 -9.75163985e-10] [-2.47125141e-09 -9.81260443e-10 -5.99846428e-10]] stress = [-2.33215849e-11 9.14985235e-11 -8.12616734e-12 -8.43424114e-13 6.54380218e-12 -1.44733975e-12] energy per atom = -6.012640588001359 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0