element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP72_19_12a_6a Parameter names: ['a', 'b/a', 'c/a', '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: ['5.0727', '1.6674946', '5.2980464', '0.42776472', '0.51303171', '0.13880112', '0.7465419', '0.78991647', '0.99019169', '0.58109236', '0.27203114', '0.98848835', '0.25001061', '0.80218774', '0.1567423', '0.081871688', '0.28801345', '0.15577575', '0.7502916', '0.72465419', '0.17570378', '0.58125593', '0.23776397', '0.17769426', '0.079133833', '0.77053897', '0.24965915', '0.58559843', '0.75533133', '0.08298266', '0.43664557', '0.25668885', '0.083282844', '0.42203639', '0.99926925', '0.028243763', '0.92878865', '0.013227504', '0.19473675', '0.38331567', '0.32397558', '0.13874358', '0.50198881', '0.69863408', '0.13856061', '0.38216819', '0.18877492', '0.027958666', '0.49884693', '0.81388649', '0.027767323', '0.88262023', '0.20211739', '0.19469832', '0.0021393339', '0.82749302', '0.19418797'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 = [[0.42776472 0.51303171 0.13880112] [0.7465419 0.78991647 0.99019169] [0.58109236 0.27203114 0.98848835] [0.25001061 0.80218774 0.1567423 ] [0.08187169 0.28801345 0.15577575] [0.7502916 0.72465419 0.17570378] [0.58125593 0.23776397 0.17769426] [0.07913383 0.77053897 0.24965915] [0.58559843 0.75533133 0.08298266] [0.43664557 0.25668885 0.08328284] [0.42203639 0.99926925 0.02824376] [0.92878865 0.0132275 0.19473675] [0.38331567 0.32397558 0.13874358] [0.50198881 0.69863408 0.13856061] [0.38216819 0.18877492 0.02795867] [0.49884693 0.81388649 0.02776732] [0.88262023 0.20211739 0.19469832] [0.00213933 0.82749302 0.19418797]] spacegroup = 19 cell = [[5.0727, 0, 0], [0, 8.4587, 0], [0, 0, 26.8754]] ========================================= Step Time Energy fmax BFGS: 0 18:06:23 -987.784942 0.5510 BFGS: 1 18:06:23 -987.852561 0.3384 BFGS: 2 18:06:23 -987.960883 0.2134 BFGS: 3 18:06:23 -987.977906 0.2108 BFGS: 4 18:06:23 -987.995632 0.1730 BFGS: 5 18:06:23 -988.004854 0.1326 BFGS: 6 18:06:23 -988.018098 0.1758 BFGS: 7 18:06:23 -988.029409 0.1493 BFGS: 8 18:06:23 -988.044846 0.1767 BFGS: 9 18:06:23 -988.067635 0.2190 BFGS: 10 18:06:23 -988.094370 0.2067 BFGS: 11 18:06:23 -988.117629 0.1688 BFGS: 12 18:06:23 -988.130878 0.1730 BFGS: 13 18:06:23 -988.140098 0.1655 BFGS: 14 18:06:23 -988.149745 0.1618 BFGS: 15 18:06:23 -988.159859 0.1687 BFGS: 16 18:06:23 -988.167495 0.1827 BFGS: 17 18:06:23 -988.173363 0.1946 BFGS: 18 18:06:23 -988.180842 0.2014 BFGS: 19 18:06:23 -988.190536 0.1998 BFGS: 20 18:06:23 -988.201365 0.1858 BFGS: 21 18:06:23 -988.212211 0.1640 BFGS: 22 18:06:23 -988.221860 0.1432 BFGS: 23 18:06:23 -988.233504 0.1573 BFGS: 24 18:06:24 -988.244103 0.2065 BFGS: 25 18:06:24 -988.258018 0.2118 BFGS: 26 18:06:24 -988.269778 0.1889 BFGS: 27 18:06:24 -988.279976 0.1513 BFGS: 28 18:06:24 -988.292192 0.1317 BFGS: 29 18:06:24 -988.301902 0.1390 BFGS: 30 18:06:24 -988.312842 0.1477 BFGS: 31 18:06:24 -988.323251 0.1568 BFGS: 32 18:06:24 -988.334470 0.1630 BFGS: 33 18:06:24 -988.344964 0.1669 BFGS: 34 18:06:24 -988.357427 0.1686 BFGS: 35 18:06:24 -988.369152 0.1684 BFGS: 36 18:06:24 -988.380539 0.1664 BFGS: 37 18:06:24 -988.391003 0.1628 BFGS: 38 18:06:24 -988.401408 0.1577 BFGS: 39 18:06:24 -988.413583 0.1512 BFGS: 40 18:06:24 -988.427074 0.1447 BFGS: 41 18:06:24 -988.437289 0.1386 BFGS: 42 18:06:24 -988.447290 0.1337 BFGS: 43 18:06:24 -988.458542 0.1271 BFGS: 44 18:06:24 -988.467660 0.1299 BFGS: 45 18:06:24 -988.476587 0.1339 BFGS: 46 18:06:24 -988.485502 0.1377 BFGS: 47 18:06:24 -988.493607 0.1411 BFGS: 48 18:06:24 -988.500797 0.1440 BFGS: 49 18:06:24 -988.507137 0.1463 BFGS: 50 18:06:24 -988.516073 0.1479 BFGS: 51 18:06:24 -988.522768 0.1484 BFGS: 52 18:06:24 -988.529574 0.1477 BFGS: 53 18:06:24 -988.537271 0.1455 BFGS: 54 18:06:24 -988.545490 0.1417 BFGS: 55 18:06:24 -988.555588 0.1360 BFGS: 56 18:06:24 -988.565411 0.1367 BFGS: 57 18:06:24 -988.577032 0.1401 BFGS: 58 18:06:24 -988.588292 0.1284 BFGS: 59 18:06:24 -988.598051 0.0921 BFGS: 60 18:06:24 -988.603977 0.0814 BFGS: 61 18:06:24 -988.608021 0.0781 BFGS: 62 18:06:24 -988.612806 0.0798 BFGS: 63 18:06:24 -988.615633 0.0825 BFGS: 64 18:06:24 -988.619885 0.0859 BFGS: 65 18:06:24 -988.624085 0.0846 BFGS: 66 18:06:24 -988.629308 0.0826 BFGS: 67 18:06:24 -988.632897 0.0730 BFGS: 68 18:06:24 -988.638013 0.0695 BFGS: 69 18:06:24 -988.641809 0.0771 BFGS: 70 18:06:24 -988.645724 0.0846 BFGS: 71 18:06:24 -988.649801 0.0855 BFGS: 72 18:06:24 -988.654860 0.0749 BFGS: 73 18:06:24 -988.662876 0.0626 BFGS: 74 18:06:24 -988.666140 0.0640 BFGS: 75 18:06:24 -988.669295 0.0632 BFGS: 76 18:06:24 -988.672554 0.0582 BFGS: 77 18:06:24 -988.676735 0.0499 BFGS: 78 18:06:24 -988.679444 0.0445 BFGS: 79 18:06:24 -988.682033 0.0380 BFGS: 80 18:06:24 -988.683411 0.0362 BFGS: 81 18:06:24 -988.684183 0.0354 BFGS: 82 18:06:24 -988.683818 0.0306 BFGS: 83 18:06:24 -988.683109 0.0307 BFGS: 84 18:06:24 -988.683924 0.0304 BFGS: 85 18:06:24 -988.686414 0.0288 BFGS: 86 18:06:24 -988.688826 0.0266 BFGS: 87 18:06:24 -988.689903 0.0271 BFGS: 88 18:06:24 -988.691741 0.0295 BFGS: 89 18:06:24 -988.694309 0.0411 BFGS: 90 18:06:24 -988.696327 0.0486 BFGS: 91 18:06:24 -988.695664 0.0433 BFGS: 92 18:06:24 -988.696351 0.0348 BFGS: 93 18:06:24 -988.696435 0.0319 BFGS: 94 18:06:24 -988.697452 0.0394 BFGS: 95 18:06:24 -988.699293 0.0466 BFGS: 96 18:06:25 -988.700372 0.0488 BFGS: 97 18:06:25 -988.702100 0.0463 BFGS: 98 18:06:25 -988.701642 0.0436 BFGS: 99 18:06:25 -988.702329 0.0432 BFGS: 100 18:06:25 -988.702838 0.0444 BFGS: 101 18:06:25 -988.704169 0.0450 BFGS: 102 18:06:25 -988.706007 0.0430 BFGS: 103 18:06:25 -988.706680 0.0337 BFGS: 104 18:06:25 -988.707719 0.0358 BFGS: 105 18:06:25 -988.708803 0.0317 BFGS: 106 18:06:25 -988.709253 0.0248 BFGS: 107 18:06:25 -988.709832 0.0221 BFGS: 108 18:06:25 -988.710231 0.0204 BFGS: 109 18:06:25 -988.710142 0.0181 BFGS: 110 18:06:25 -988.710313 0.0164 BFGS: 111 18:06:25 -988.710448 0.0161 BFGS: 112 18:06:25 -988.710530 0.0154 BFGS: 113 18:06:25 -988.710613 0.0147 BFGS: 114 18:06:25 -988.711048 0.0140 BFGS: 115 18:06:25 -988.711197 0.0134 BFGS: 116 18:06:25 -988.710991 0.0131 BFGS: 117 18:06:25 -988.711135 0.0144 BFGS: 118 18:06:25 -988.711331 0.0138 BFGS: 119 18:06:25 -988.710811 0.0134 BFGS: 120 18:06:25 -988.710954 0.0133 BFGS: 121 18:06:25 -988.712073 0.0132 BFGS: 122 18:06:25 -988.712515 0.0137 BFGS: 123 18:06:25 -988.712611 0.0133 BFGS: 124 18:06:25 -988.712744 0.0138 BFGS: 125 18:06:25 -988.712179 0.0143 BFGS: 126 18:06:25 -988.712323 0.0146 BFGS: 127 18:06:25 -988.712421 0.0142 BFGS: 128 18:06:25 -988.712953 0.0137 BFGS: 129 18:06:25 -988.713145 0.0133 BFGS: 130 18:06:25 -988.713351 0.0147 BFGS: 131 18:06:25 -988.713846 0.0137 BFGS: 132 18:06:25 -988.713962 0.0122 BFGS: 133 18:06:25 -988.714091 0.0128 BFGS: 134 18:06:25 -988.714218 0.0099 BFGS: 135 18:06:25 -988.714257 0.0076 BFGS: 136 18:06:25 -988.714272 0.0070 BFGS: 137 18:06:25 -988.714304 0.0066 BFGS: 138 18:06:25 -988.714306 0.0061 BFGS: 139 18:06:25 -988.714317 0.0058 BFGS: 140 18:06:25 -988.714349 0.0058 BFGS: 141 18:06:25 -988.714610 0.0061 BFGS: 142 18:06:25 -988.714745 0.0064 BFGS: 143 18:06:25 -988.714759 0.0066 BFGS: 144 18:06:25 -988.714771 0.0067 BFGS: 145 18:06:25 -988.714775 0.0065 BFGS: 146 18:06:25 -988.714771 0.0059 BFGS: 147 18:06:25 -988.714757 0.0072 BFGS: 148 18:06:25 -988.714799 0.0080 BFGS: 149 18:06:25 -988.714867 0.0087 BFGS: 150 18:06:25 -988.715266 0.0074 BFGS: 151 18:06:25 -988.715316 0.0074 BFGS: 152 18:06:25 -988.715340 0.0067 BFGS: 153 18:06:25 -988.715421 0.0044 BFGS: 154 18:06:25 -988.715436 0.0049 BFGS: 155 18:06:25 -988.715448 0.0041 BFGS: 156 18:06:25 -988.715457 0.0029 BFGS: 157 18:06:25 -988.715460 0.0028 BFGS: 158 18:06:25 -988.715465 0.0025 BFGS: 159 18:06:25 -988.715472 0.0019 BFGS: 160 18:06:25 -988.715469 0.0015 BFGS: 161 18:06:25 -988.715465 0.0014 BFGS: 162 18:06:25 -988.715482 0.0014 BFGS: 163 18:06:25 -988.715467 0.0016 BFGS: 164 18:06:25 -988.715475 0.0017 BFGS: 165 18:06:25 -988.715481 0.0019 BFGS: 166 18:06:25 -988.715497 0.0022 BFGS: 167 18:06:26 -988.715506 0.0030 BFGS: 168 18:06:26 -988.715524 0.0034 BFGS: 169 18:06:26 -988.715526 0.0023 BFGS: 170 18:06:26 -988.715513 0.0011 BFGS: 171 18:06:26 -988.715510 0.0007 BFGS: 172 18:06:26 -988.715518 0.0007 BFGS: 173 18:06:26 -988.715511 0.0007 BFGS: 174 18:06:26 -988.715512 0.0008 BFGS: 175 18:06:26 -988.715518 0.0008 BFGS: 176 18:06:26 -988.715522 0.0009 BFGS: 177 18:06:26 -988.715530 0.0008 BFGS: 178 18:06:26 -988.715530 0.0011 BFGS: 179 18:06:26 -988.715520 0.0013 BFGS: 180 18:06:26 -988.715525 0.0012 BFGS: 181 18:06:26 -988.715531 0.0008 BFGS: 182 18:06:26 -988.715588 0.0005 BFGS: 183 18:06:26 -988.715585 0.0002 BFGS: 184 18:06:26 -988.715590 0.0001 BFGS: 185 18:06:26 -988.715589 0.0001 BFGS: 186 18:06:26 -988.715587 0.0001 BFGS: 187 18:06:26 -988.715593 0.0001 BFGS: 188 18:06:26 -988.715586 0.0001 BFGS: 189 18:06:26 -988.715590 0.0001 BFGS: 190 18:06:26 -988.715587 0.0001 BFGS: 191 18:06:26 -988.715586 0.0002 BFGS: 192 18:06:26 -988.715580 0.0003 BFGS: 193 18:06:26 -988.715589 0.0003 BFGS: 194 18:06:26 -988.715584 0.0001 BFGS: 195 18:06:26 -988.715589 0.0000 BFGS: 196 18:06:26 -988.715587 0.0000 BFGS: 197 18:06:26 -988.715584 0.0000 BFGS: 198 18:06:26 -988.715588 0.0000 BFGS: 199 18:06:26 -988.715587 0.0000 BFGS: 200 18:06:26 -988.715587 0.0000 BFGS: 201 18:06:26 -988.715585 0.0000 BFGS: 202 18:06:26 -988.715588 0.0000 BFGS: 203 18:06:26 -988.715587 0.0000 BFGS: 204 18:06:26 -988.715586 0.0000 BFGS: 205 18:06:26 -988.715588 0.0000 BFGS: 206 18:06:26 -988.715586 0.0000 BFGS: 207 18:06:26 -988.715583 0.0000 BFGS: 208 18:06:26 -988.715591 0.0000 BFGS: 209 18:06:26 -988.715587 0.0000 BFGS: 210 18:06:26 -988.715585 0.0000 BFGS: 211 18:06:26 -988.715582 0.0000 BFGS: 212 18:06:26 -988.715582 0.0000 BFGS: 213 18:06:26 -988.715585 0.0000 BFGS: 214 18:06:26 -988.715585 0.0000 BFGS: 215 18:06:26 -988.715585 0.0000 BFGS: 216 18:06:26 -988.715583 0.0000 BFGS: 217 18:06:26 -988.715589 0.0000 BFGS: 218 18:06:26 -988.715587 0.0000 BFGS: 219 18:06:26 -988.715584 0.0000 BFGS: 220 18:06:26 -988.715589 0.0000 BFGS: 221 18:06:26 -988.715589 0.0000 BFGS: 222 18:06:26 -988.715584 0.0000 BFGS: 223 18:06:26 -988.715587 0.0000 BFGS: 224 18:06:26 -988.715588 0.0000 BFGS: 225 18:06:26 -988.715584 0.0000 BFGS: 226 18:06:26 -988.715583 0.0000 BFGS: 227 18:06:26 -988.715588 0.0000 BFGS: 228 18:06:26 -988.715588 0.0000 BFGS: 229 18:06:26 -988.715586 0.0000 BFGS: 230 18:06:26 -988.715584 0.0000 BFGS: 231 18:06:26 -988.715591 0.0000 BFGS: 232 18:06:26 -988.715587 0.0000 BFGS: 233 18:06:26 -988.715582 0.0000 BFGS: 234 18:06:26 -988.715582 0.0000 BFGS: 235 18:06:26 -988.715581 0.0000 BFGS: 236 18:06:26 -988.715587 0.0000 BFGS: 237 18:06:27 -988.715577 0.0000 BFGS: 238 18:06:27 -988.715583 0.0000 BFGS: 239 18:06:27 -988.715586 0.0000 BFGS: 240 18:06:27 -988.715582 0.0000 BFGS: 241 18:06:27 -988.715581 0.0000 BFGS: 242 18:06:27 -988.715588 0.0000 BFGS: 243 18:06:27 -988.715584 0.0000 BFGS: 244 18:06:27 -988.715583 0.0000 BFGS: 245 18:06:27 -988.715587 0.0000 BFGS: 246 18:06:27 -988.715584 0.0000 BFGS: 247 18:06:27 -988.715586 0.0000 BFGS: 248 18:06:27 -988.715585 0.0000 BFGS: 249 18:06:27 -988.715588 0.0000 BFGS: 250 18:06:27 -988.715581 0.0000 BFGS: 251 18:06:27 -988.715588 0.0000 BFGS: 252 18:06:27 -988.715588 0.0000 BFGS: 253 18:06:27 -988.715585 0.0000 BFGS: 254 18:06:27 -988.715586 0.0000 BFGS: 255 18:06:27 -988.715585 0.0000 BFGS: 256 18:06:27 -988.715585 0.0000 BFGS: 257 18:06:27 -988.715586 0.0000 BFGS: 258 18:06:27 -988.715586 0.0000 BFGS: 259 18:06:27 -988.715583 0.0000 BFGS: 260 18:06:27 -988.715589 0.0000 BFGS: 261 18:06:27 -988.715583 0.0000 BFGS: 262 18:06:27 -988.715588 0.0000 BFGS: 263 18:06:27 -988.715585 0.0000 BFGS: 264 18:06:27 -988.715589 0.0000 BFGS: 265 18:06:27 -988.715583 0.0000 BFGS: 266 18:06:27 -988.715476 0.0000 BFGS: 267 18:06:27 -988.715584 0.0001 BFGS: 268 18:06:27 -988.715590 0.0000 BFGS: 269 18:06:27 -988.715581 0.0000 BFGS: 270 18:06:27 -988.715586 0.0000 BFGS: 271 18:06:27 -988.715588 0.0000 BFGS: 272 18:06:27 -988.715587 0.0000 BFGS: 273 18:06:27 -988.715583 0.0000 BFGS: 274 18:06:27 -988.715583 0.0000 BFGS: 275 18:06:27 -988.715588 0.0000 BFGS: 276 18:06:27 -988.715584 0.0000 BFGS: 277 18:06:27 -988.715582 0.0000 BFGS: 278 18:06:27 -988.715589 0.0000 BFGS: 279 18:06:27 -988.715584 0.0000 BFGS: 280 18:06:27 -988.715583 0.0000 BFGS: 281 18:06:27 -988.715586 0.0000 BFGS: 282 18:06:27 -988.715587 0.0000 BFGS: 283 18:06:27 -988.715587 0.0000 BFGS: 284 18:06:27 -988.715581 0.0000 BFGS: 285 18:06:27 -988.715588 0.0000 BFGS: 286 18:06:27 -988.715583 0.0000 BFGS: 287 18:06:27 -988.715589 0.0000 BFGS: 288 18:06:27 -988.715581 0.0000 BFGS: 289 18:06:27 -988.715589 0.0000 BFGS: 290 18:06:27 -988.715583 0.0000 BFGS: 291 18:06:27 -988.715587 0.0000 BFGS: 292 18:06:27 -988.715583 0.0000 BFGS: 293 18:06:27 -988.715480 0.0000 BFGS: 294 18:06:27 -988.715585 0.0000 BFGS: 295 18:06:27 -988.715585 0.0000 BFGS: 296 18:06:27 -988.715583 0.0000 BFGS: 297 18:06:27 -988.715586 0.0000 BFGS: 298 18:06:27 -988.715583 0.0000 BFGS: 299 18:06:27 -988.715586 0.0000 BFGS: 300 18:06:27 -988.715584 0.0000 BFGS: 301 18:06:27 -988.715584 0.0000 BFGS: 302 18:06:27 -988.715588 0.0000 BFGS: 303 18:06:27 -988.715584 0.0000 BFGS: 304 18:06:27 -988.715586 0.0000 BFGS: 305 18:06:28 -988.715584 0.0000 BFGS: 306 18:06:28 -988.715585 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18:09:14 -988.715587 0.0000 BFGS: 9688 18:09:14 -988.715590 0.0000 BFGS: 9689 18:09:14 -988.715587 0.0000 BFGS: 9690 18:09:14 -988.715590 0.0000 BFGS: 9691 18:09:14 -988.715585 0.0000 BFGS: 9692 18:09:14 -988.715590 0.0000 BFGS: 9693 18:09:14 -988.715589 0.0000 BFGS: 9694 18:09:14 -988.715588 0.0000 BFGS: 9695 18:09:14 -988.715586 0.0000 BFGS: 9696 18:09:14 -988.715588 0.0000 BFGS: 9697 18:09:14 -988.715587 0.0000 BFGS: 9698 18:09:14 -988.715590 0.0000 BFGS: 9699 18:09:14 -988.715590 0.0000 BFGS: 9700 18:09:14 -988.715585 0.0000 BFGS: 9701 18:09:14 -988.715589 0.0000 BFGS: 9702 18:09:14 -988.715585 0.0000 BFGS: 9703 18:09:14 -988.715590 0.0000 BFGS: 9704 18:09:14 -988.715588 0.0000 BFGS: 9705 18:09:14 -988.715586 0.0000 BFGS: 9706 18:09:14 -988.715590 0.0000 BFGS: 9707 18:09:14 -988.715589 0.0000 BFGS: 9708 18:09:14 -988.715586 0.0000 BFGS: 9709 18:09:14 -988.715588 0.0000 BFGS: 9710 18:09:14 -988.715586 0.0000 BFGS: 9711 18:09:14 -988.715587 0.0000 BFGS: 9712 18:09:14 -988.715587 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18:09:15 -988.715586 0.0000 BFGS: 9739 18:09:15 -988.715589 0.0000 BFGS: 9740 18:09:15 -988.715586 0.0000 BFGS: 9741 18:09:15 -988.715589 0.0000 BFGS: 9742 18:09:15 -988.715586 0.0000 BFGS: 9743 18:09:15 -988.715590 0.0000 BFGS: 9744 18:09:15 -988.715589 0.0000 BFGS: 9745 18:09:15 -988.715588 0.0000 BFGS: 9746 18:09:15 -988.715587 0.0000 BFGS: 9747 18:09:15 -988.715591 0.0000 BFGS: 9748 18:09:15 -988.715586 0.0000 BFGS: 9749 18:09:15 -988.715587 0.0000 BFGS: 9750 18:09:15 -988.715587 0.0000 BFGS: 9751 18:09:15 -988.715587 0.0000 BFGS: 9752 18:09:15 -988.715589 0.0000 BFGS: 9753 18:09:15 -988.715588 0.0000 BFGS: 9754 18:09:15 -988.715589 0.0000 BFGS: 9755 18:09:15 -988.715586 0.0000 BFGS: 9756 18:09:15 -988.715588 0.0000 BFGS: 9757 18:09:15 -988.715591 0.0000 BFGS: 9758 18:09:15 -988.715589 0.0000 BFGS: 9759 18:09:15 -988.715586 0.0000 BFGS: 9760 18:09:15 -988.715589 0.0000 BFGS: 9761 18:09:15 -988.715588 0.0000 BFGS: 9762 18:09:15 -988.715588 0.0000 BFGS: 9763 18:09:15 -988.715480 0.0000 BFGS: 9764 18:09:15 -988.715589 0.0000 BFGS: 9765 18:09:15 -988.715590 0.0000 BFGS: 9766 18:09:15 -988.715587 0.0000 BFGS: 9767 18:09:15 -988.715590 0.0000 BFGS: 9768 18:09:15 -988.715588 0.0000 BFGS: 9769 18:09:15 -988.715586 0.0000 BFGS: 9770 18:09:15 -988.715482 0.0000 BFGS: 9771 18:09:15 -988.715590 0.0000 BFGS: 9772 18:09:15 -988.715589 0.0000 BFGS: 9773 18:09:16 -988.715482 0.0000 BFGS: 9774 18:09:16 -988.715590 0.0000 BFGS: 9775 18:09:16 -988.715589 0.0000 BFGS: 9776 18:09:16 -988.715587 0.0000 BFGS: 9777 18:09:16 -988.715589 0.0000 BFGS: 9778 18:09:16 -988.715590 0.0000 BFGS: 9779 18:09:16 -988.715585 0.0000 BFGS: 9780 18:09:16 -988.715590 0.0000 BFGS: 9781 18:09:16 -988.715585 0.0000 BFGS: 9782 18:09:16 -988.715589 0.0000 BFGS: 9783 18:09:16 -988.715481 0.0000 BFGS: 9784 18:09:16 -988.715592 0.0000 BFGS: 9785 18:09:16 -988.715588 0.0000 BFGS: 9786 18:09:16 -988.715591 0.0000 BFGS: 9787 18:09:16 -988.715586 0.0000 BFGS: 9788 18:09:16 -988.715591 0.0000 BFGS: 9789 18:09:16 -988.715588 0.0000 BFGS: 9790 18:09:16 -988.715587 0.0000 BFGS: 9791 18:09:16 -988.715588 0.0000 BFGS: 9792 18:09:16 -988.715591 0.0000 BFGS: 9793 18:09:16 -988.715586 0.0000 BFGS: 9794 18:09:16 -988.715588 0.0000 BFGS: 9795 18:09:16 -988.715588 0.0000 BFGS: 9796 18:09:16 -988.715588 0.0000 BFGS: 9797 18:09:16 -988.715588 0.0000 BFGS: 9798 18:09:16 -988.715589 0.0000 BFGS: 9799 18:09:16 -988.715586 0.0000 BFGS: 9800 18:09:16 -988.715590 0.0000 BFGS: 9801 18:09:16 -988.715586 0.0000 BFGS: 9802 18:09:16 -988.715589 0.0000 BFGS: 9803 18:09:16 -988.715589 0.0000 BFGS: 9804 18:09:16 -988.715588 0.0000 BFGS: 9805 18:09:16 -988.715588 0.0000 BFGS: 9806 18:09:16 -988.715591 0.0000 BFGS: 9807 18:09:16 -988.715584 0.0000 BFGS: 9808 18:09:16 -988.715590 0.0000 BFGS: 9809 18:09:16 -988.715587 0.0000 BFGS: 9810 18:09:16 -988.715589 0.0000 BFGS: 9811 18:09:16 -988.715586 0.0000 BFGS: 9812 18:09:16 -988.715590 0.0000 BFGS: 9813 18:09:16 -988.715586 0.0000 BFGS: 9814 18:09:16 -988.715591 0.0000 BFGS: 9815 18:09:16 -988.715588 0.0000 BFGS: 9816 18:09:16 -988.715585 0.0000 BFGS: 9817 18:09:16 -988.715592 0.0000 BFGS: 9818 18:09:16 -988.715587 0.0000 BFGS: 9819 18:09:16 -988.715588 0.0000 BFGS: 9820 18:09:16 -988.715587 0.0000 BFGS: 9821 18:09:16 -988.715591 0.0000 BFGS: 9822 18:09:16 -988.715585 0.0000 BFGS: 9823 18:09:16 -988.715590 0.0000 BFGS: 9824 18:09:16 -988.715589 0.0000 BFGS: 9825 18:09:16 -988.715588 0.0000 BFGS: 9826 18:09:16 -988.715587 0.0000 BFGS: 9827 18:09:16 -988.715588 0.0000 BFGS: 9828 18:09:17 -988.715588 0.0000 BFGS: 9829 18:09:17 -988.715590 0.0000 BFGS: 9830 18:09:17 -988.715585 0.0000 BFGS: 9831 18:09:17 -988.715589 0.0000 BFGS: 9832 18:09:17 -988.715589 0.0000 BFGS: 9833 18:09:17 -988.715587 0.0000 BFGS: 9834 18:09:17 -988.715589 0.0000 BFGS: 9835 18:09:17 -988.715587 0.0000 BFGS: 9836 18:09:17 -988.715588 0.0000 BFGS: 9837 18:09:17 -988.715589 0.0000 BFGS: 9838 18:09:17 -988.715585 0.0000 BFGS: 9839 18:09:17 -988.715590 0.0000 BFGS: 9840 18:09:17 -988.715589 0.0000 BFGS: 9841 18:09:17 -988.715588 0.0000 BFGS: 9842 18:09:17 -988.715587 0.0000 BFGS: 9843 18:09:17 -988.715587 0.0000 BFGS: 9844 18:09:17 -988.715588 0.0000 BFGS: 9845 18:09:17 -988.715591 0.0000 BFGS: 9846 18:09:17 -988.715586 0.0000 BFGS: 9847 18:09:17 -988.715588 0.0000 BFGS: 9848 18:09:17 -988.715590 0.0000 BFGS: 9849 18:09:17 -988.715588 0.0000 BFGS: 9850 18:09:17 -988.715586 0.0000 BFGS: 9851 18:09:17 -988.715589 0.0000 BFGS: 9852 18:09:17 -988.715588 0.0000 BFGS: 9853 18:09:17 -988.715591 0.0000 BFGS: 9854 18:09:17 -988.715586 0.0000 BFGS: 9855 18:09:17 -988.715588 0.0000 BFGS: 9856 18:09:17 -988.715589 0.0000 BFGS: 9857 18:09:17 -988.715588 0.0000 BFGS: 9858 18:09:17 -988.715586 0.0000 BFGS: 9859 18:09:17 -988.715588 0.0000 BFGS: 9860 18:09:17 -988.715588 0.0000 BFGS: 9861 18:09:17 -988.715591 0.0000 BFGS: 9862 18:09:17 -988.715586 0.0000 BFGS: 9863 18:09:17 -988.715588 0.0000 BFGS: 9864 18:09:17 -988.715588 0.0000 BFGS: 9865 18:09:17 -988.715589 0.0000 BFGS: 9866 18:09:17 -988.715586 0.0000 BFGS: 9867 18:09:17 -988.715588 0.0000 BFGS: 9868 18:09:17 -988.715588 0.0000 BFGS: 9869 18:09:17 -988.715590 0.0000 BFGS: 9870 18:09:17 -988.715587 0.0000 BFGS: 9871 18:09:17 -988.715588 0.0000 BFGS: 9872 18:09:17 -988.715589 0.0000 BFGS: 9873 18:09:17 -988.715588 0.0000 BFGS: 9874 18:09:17 -988.715587 0.0000 BFGS: 9875 18:09:17 -988.715588 0.0000 BFGS: 9876 18:09:17 -988.715588 0.0000 BFGS: 9877 18:09:17 -988.715591 0.0000 BFGS: 9878 18:09:17 -988.715586 0.0000 BFGS: 9879 18:09:18 -988.715588 0.0000 BFGS: 9880 18:09:18 -988.715589 0.0000 BFGS: 9881 18:09:18 -988.715588 0.0000 BFGS: 9882 18:09:18 -988.715587 0.0000 BFGS: 9883 18:09:18 -988.715587 0.0000 BFGS: 9884 18:09:18 -988.715589 0.0000 BFGS: 9885 18:09:18 -988.715589 0.0000 BFGS: 9886 18:09:18 -988.715587 0.0000 BFGS: 9887 18:09:18 -988.715588 0.0000 BFGS: 9888 18:09:18 -988.715588 0.0000 BFGS: 9889 18:09:18 -988.715588 0.0000 BFGS: 9890 18:09:18 -988.715586 0.0000 BFGS: 9891 18:09:18 -988.715588 0.0000 BFGS: 9892 18:09:18 -988.715589 0.0000 BFGS: 9893 18:09:18 -988.715590 0.0000 BFGS: 9894 18:09:18 -988.715587 0.0000 BFGS: 9895 18:09:18 -988.715586 0.0000 BFGS: 9896 18:09:18 -988.715589 0.0000 BFGS: 9897 18:09:18 -988.715588 0.0000 BFGS: 9898 18:09:18 -988.715586 0.0000 BFGS: 9899 18:09:18 -988.715588 0.0000 BFGS: 9900 18:09:18 -988.715587 0.0000 BFGS: 9901 18:09:18 -988.715589 0.0000 BFGS: 9902 18:09:18 -988.715591 0.0000 BFGS: 9903 18:09:18 -988.715587 0.0000 BFGS: 9904 18:09:18 -988.715587 0.0000 BFGS: 9905 18:09:18 -988.715587 0.0000 BFGS: 9906 18:09:18 -988.715589 0.0000 BFGS: 9907 18:09:18 -988.715589 0.0000 BFGS: 9908 18:09:18 -988.715586 0.0000 BFGS: 9909 18:09:18 -988.715589 0.0000 BFGS: 9910 18:09:18 -988.715590 0.0000 BFGS: 9911 18:09:18 -988.715587 0.0000 BFGS: 9912 18:09:18 -988.715588 0.0000 BFGS: 9913 18:09:18 -988.715587 0.0000 BFGS: 9914 18:09:18 -988.715589 0.0000 BFGS: 9915 18:09:18 -988.715589 0.0000 BFGS: 9916 18:09:18 -988.715588 0.0000 BFGS: 9917 18:09:18 -988.715586 0.0000 BFGS: 9918 18:09:18 -988.715590 0.0000 BFGS: 9919 18:09:18 -988.715587 0.0000 BFGS: 9920 18:09:18 -988.715588 0.0000 BFGS: 9921 18:09:18 -988.715587 0.0000 BFGS: 9922 18:09:18 -988.715588 0.0000 BFGS: 9923 18:09:18 -988.715590 0.0000 BFGS: 9924 18:09:18 -988.715586 0.0000 BFGS: 9925 18:09:18 -988.715588 0.0000 BFGS: 9926 18:09:18 -988.715588 0.0000 BFGS: 9927 18:09:18 -988.715589 0.0000 BFGS: 9928 18:09:18 -988.715586 0.0000 BFGS: 9929 18:09:18 -988.715588 0.0000 BFGS: 9930 18:09:18 -988.715587 0.0000 BFGS: 9931 18:09:19 -988.715589 0.0000 BFGS: 9932 18:09:19 -988.715590 0.0000 BFGS: 9933 18:09:19 -988.715587 0.0000 BFGS: 9934 18:09:19 -988.715588 0.0000 BFGS: 9935 18:09:19 -988.715587 0.0000 BFGS: 9936 18:09:19 -988.715590 0.0000 BFGS: 9937 18:09:19 -988.715590 0.0000 BFGS: 9938 18:09:19 -988.715585 0.0000 BFGS: 9939 18:09:19 -988.715590 0.0000 BFGS: 9940 18:09:19 -988.715590 0.0000 BFGS: 9941 18:09:19 -988.715586 0.0000 BFGS: 9942 18:09:19 -988.715590 0.0000 BFGS: 9943 18:09:19 -988.715587 0.0000 BFGS: 9944 18:09:19 -988.715586 0.0000 BFGS: 9945 18:09:19 -988.715590 0.0000 BFGS: 9946 18:09:19 -988.715588 0.0000 BFGS: 9947 18:09:19 -988.715587 0.0000 BFGS: 9948 18:09:19 -988.715588 0.0000 BFGS: 9949 18:09:19 -988.715591 0.0000 BFGS: 9950 18:09:19 -988.715586 0.0000 BFGS: 9951 18:09:19 -988.715587 0.0000 BFGS: 9952 18:09:19 -988.715589 0.0000 BFGS: 9953 18:09:19 -988.715588 0.0000 BFGS: 9954 18:09:19 -988.715586 0.0000 BFGS: 9955 18:09:19 -988.715589 0.0000 BFGS: 9956 18:09:19 -988.715588 0.0000 BFGS: 9957 18:09:19 -988.715592 0.0000 BFGS: 9958 18:09:19 -988.715586 0.0000 BFGS: 9959 18:09:19 -988.715588 0.0000 BFGS: 9960 18:09:19 -988.715589 0.0000 BFGS: 9961 18:09:19 -988.715588 0.0000 BFGS: 9962 18:09:19 -988.715587 0.0000 BFGS: 9963 18:09:19 -988.715588 0.0000 BFGS: 9964 18:09:19 -988.715588 0.0000 BFGS: 9965 18:09:19 -988.715589 0.0000 BFGS: 9966 18:09:19 -988.715586 0.0000 BFGS: 9967 18:09:19 -988.715590 0.0000 BFGS: 9968 18:09:19 -988.715589 0.0000 BFGS: 9969 18:09:19 -988.715586 0.0000 BFGS: 9970 18:09:19 -988.715589 0.0000 BFGS: 9971 18:09:19 -988.715588 0.0000 BFGS: 9972 18:09:19 -988.715586 0.0000 BFGS: 9973 18:09:19 -988.715588 0.0000 BFGS: 9974 18:09:19 -988.715588 0.0000 BFGS: 9975 18:09:19 -988.715590 0.0000 BFGS: 9976 18:09:19 -988.715587 0.0000 BFGS: 9977 18:09:19 -988.715586 0.0000 BFGS: 9978 18:09:19 -988.715590 0.0000 BFGS: 9979 18:09:19 -988.715587 0.0000 BFGS: 9980 18:09:19 -988.715586 0.0000 BFGS: 9981 18:09:19 -988.715589 0.0000 BFGS: 9982 18:09:19 -988.715589 0.0000 BFGS: 9983 18:09:19 -988.715483 0.0000 BFGS: 9984 18:09:20 -988.715592 0.0000 BFGS: 9985 18:09:20 -988.715586 0.0000 BFGS: 9986 18:09:20 -988.715590 0.0000 BFGS: 9987 18:09:20 -988.715587 0.0000 BFGS: 9988 18:09:20 -988.715587 0.0000 BFGS: 9989 18:09:20 -988.715587 0.0000 BFGS: 9990 18:09:20 -988.715586 0.0000 BFGS: 9991 18:09:20 -988.715590 0.0000 BFGS: 9992 18:09:20 -988.715590 0.0000 BFGS: 9993 18:09:20 -988.715588 0.0000 BFGS: 9994 18:09:20 -988.715590 0.0000 BFGS: 9995 18:09:20 -988.715587 0.0000 BFGS: 9996 18:09:20 -988.715589 0.0000 BFGS: 9997 18:09:20 -988.715589 0.0000 BFGS: 9998 18:09:20 -988.715591 0.0000 BFGS: 9999 18:09:20 -988.715587 0.0000 BFGS: 10000 18:09:20 -988.715587 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.429632362342283e-07 eV/Angstrom Maximum stress component: 6.185115807647825e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.37916909 0.53944533 0.13987974] [0.12083091 0.46055467 0.63987974] [0.62083091 0.03944533 0.36012026] [0.87916909 0.96055467 0.86012026] [0.77411983 0.80031089 0.98978507] [0.72588017 0.19968911 0.48978507] [0.22588017 0.30031089 0.51021493] [0.27411983 0.69968911 0.01021493] [0.49189011 0.28851154 0.98777651] [0.00810989 0.71148846 0.48777651] [0.50810989 0.78851154 0.51222349] [0.99189011 0.21148846 0.01222349] [0.25059799 0.84290508 0.15487737] [0.24940201 0.15709492 0.65487737] [0.74940201 0.34290508 0.34512263] [0.75059799 0.65709492 0.84512263] [0.97615704 0.32440704 0.15362662] [0.52384296 0.67559296 0.65362662] [0.02384296 0.82440704 0.34637338] [0.47615704 0.17559296 0.84637338] [0.75214174 0.74057336 0.17980043] [0.74785826 0.25942664 0.67980043] [0.24785826 0.24057336 0.32019957] [0.25214174 0.75942664 0.82019957] [0.47665041 0.25763099 0.18191336] [0.02334959 0.74236901 0.68191336] [0.52334959 0.75763099 0.31808664] [0.97665041 0.24236901 0.81808664] [0.1316407 0.81138726 0.24939011] [0.3683593 0.18861274 0.74939011] [0.8683593 0.31138726 0.25060989] [0.6316407 0.68861274 0.75060989] [0.61387996 0.76931807 0.08452754] [0.88612004 0.23068193 0.58452754] [0.38612004 0.26931807 0.41547246] [0.11387996 0.73068193 0.91547246] [0.35131263 0.2699898 0.08439155] [0.14868737 0.7300102 0.58439155] [0.64868737 0.7699898 0.41560845] [0.85131263 0.2300102 0.91560845] [0.40007389 0.00303847 0.02837126] [0.09992611 0.99696153 0.52837126] [0.59992611 0.50303847 0.47162874] [0.90007389 0.49696153 0.97162874] [0.87761124 0.04238939 0.19667613] [0.62238876 0.95761061 0.69667613] [0.12238876 0.54238939 0.30332387] [0.37761124 0.45761061 0.80332387] [0.29451394 0.34923403 0.13914513] [0.20548606 0.65076597 0.63914513] [0.70548606 0.84923403 0.36085487] [0.79451394 0.15076597 0.86085487] [0.50215989 0.7221583 0.14013815] [0.99784011 0.2778417 0.64013815] [0.49784011 0.2221583 0.35986185] [0.00215989 0.7778417 0.85986185] [0.30768671 0.19194212 0.02903846] [0.19231329 0.80805788 0.52903846] [0.69231329 0.69194212 0.47096154] [0.80768671 0.30805788 0.97096154] [0.51951601 0.81963266 0.02811235] [0.98048399 0.18036734 0.52811235] [0.48048399 0.31963266 0.47188765] [0.01951601 0.68036734 0.97188765] [0.79448708 0.23303999 0.19648519] [0.70551292 0.76696001 0.69648519] [0.20551292 0.73303999 0.30351481] [0.29448708 0.26696001 0.80351481] [0.00306714 0.8603483 0.19537477] [0.49693286 0.1396517 0.69537477] [0.99693286 0.3603483 0.30462523] [0.50306714 0.6396517 0.80462523]] cellpar = Cell([4.895904106723736, 8.200612038383055, 26.51917036790103]) forces = [[ 9.24955263e-08 -6.79447938e-08 -9.99611899e-08] [-9.24955263e-08 6.79447938e-08 -9.99611899e-08] [-9.24955263e-08 -6.79447938e-08 9.99611899e-08] [ 9.24955263e-08 6.79447938e-08 9.99611899e-08] [ 1.63272945e-08 -7.66426550e-09 7.42709487e-09] [-1.63272945e-08 7.66426550e-09 7.42709487e-09] [-1.63272945e-08 -7.66426550e-09 -7.42709487e-09] [ 1.63272945e-08 7.66426550e-09 -7.42709487e-09] [-8.47166656e-08 1.11793323e-07 -8.12170572e-09] [ 8.47166656e-08 -1.11793323e-07 -8.12170572e-09] [ 8.47166656e-08 1.11793323e-07 8.12170572e-09] [-8.47166656e-08 -1.11793323e-07 8.12170572e-09] [-1.04337398e-07 1.50427948e-07 7.81893423e-08] [ 1.04337398e-07 -1.50427948e-07 7.81893423e-08] [ 1.04337398e-07 1.50427948e-07 -7.81893423e-08] [-1.04337398e-07 -1.50427948e-07 -7.81893423e-08] [ 4.55726730e-08 -6.92347708e-08 -2.28957126e-08] [-4.55726730e-08 6.92347708e-08 -2.28957126e-08] [-4.55726730e-08 -6.92347708e-08 2.28957126e-08] [ 4.55726730e-08 6.92347708e-08 2.28957126e-08] [-4.78549034e-08 1.40917561e-07 5.85747777e-08] [ 4.78549034e-08 -1.40917561e-07 5.85747777e-08] [ 4.78549034e-08 1.40917561e-07 -5.85747777e-08] [-4.78549034e-08 -1.40917561e-07 -5.85747777e-08] [-1.22529202e-07 1.58822321e-07 -1.31171327e-08] [ 1.22529202e-07 -1.58822321e-07 -1.31171327e-08] [ 1.22529202e-07 1.58822321e-07 1.31171327e-08] [-1.22529202e-07 -1.58822321e-07 1.31171327e-08] [-1.82348884e-08 -3.55254069e-08 3.25457509e-08] [ 1.82348884e-08 3.55254069e-08 3.25457509e-08] [ 1.82348884e-08 -3.55254069e-08 -3.25457509e-08] [-1.82348884e-08 3.55254069e-08 -3.25457509e-08] [-7.66676602e-09 8.35774932e-08 1.97466863e-08] [ 7.66676602e-09 -8.35774932e-08 1.97466863e-08] [ 7.66676602e-09 8.35774932e-08 -1.97466863e-08] [-7.66676602e-09 -8.35774932e-08 -1.97466863e-08] [ 1.34516398e-08 2.39961105e-08 4.70635913e-08] [-1.34516398e-08 -2.39961105e-08 4.70635913e-08] [-1.34516398e-08 2.39961105e-08 -4.70635913e-08] [ 1.34516398e-08 -2.39961105e-08 -4.70635913e-08] [ 8.39887821e-08 4.79130705e-08 1.32963004e-07] [-8.39887821e-08 -4.79130705e-08 1.32963004e-07] [-8.39887821e-08 4.79130705e-08 -1.32963004e-07] [ 8.39887821e-08 -4.79130705e-08 -1.32963004e-07] [ 6.38200902e-08 -1.88554102e-07 2.12461852e-08] [-6.38200902e-08 1.88554102e-07 2.12461852e-08] [-6.38200902e-08 -1.88554102e-07 -2.12461852e-08] [ 6.38200902e-08 1.88554102e-07 -2.12461852e-08] [-1.74148058e-07 -6.27432102e-08 9.30575675e-08] [ 1.74148058e-07 6.27432102e-08 9.30575675e-08] [ 1.74148058e-07 -6.27432102e-08 -9.30575675e-08] [-1.74148058e-07 6.27432102e-08 -9.30575675e-08] [-1.86077331e-07 -1.73825179e-07 -1.68160488e-07] [ 1.86077331e-07 1.73825179e-07 -1.68160488e-07] [ 1.86077331e-07 -1.73825179e-07 1.68160488e-07] [-1.86077331e-07 1.73825179e-07 1.68160488e-07] [ 1.69823554e-08 -9.83877186e-08 1.29079227e-08] [-1.69823554e-08 9.83877186e-08 1.29079227e-08] [-1.69823554e-08 -9.83877186e-08 -1.29079227e-08] [ 1.69823554e-08 9.83877186e-08 -1.29079227e-08] [-9.42532812e-08 -2.83845883e-07 -9.09069017e-08] [ 9.42532812e-08 2.83845883e-07 -9.09069017e-08] [ 9.42532812e-08 -2.83845883e-07 9.09069017e-08] [-9.42532812e-08 2.83845883e-07 9.09069017e-08] [ 5.20877222e-08 -1.06426599e-07 -2.27399176e-07] [-5.20877222e-08 1.06426599e-07 -2.27399176e-07] [-5.20877222e-08 -1.06426599e-07 2.27399176e-07] [ 5.20877222e-08 1.06426599e-07 2.27399176e-07] [ 3.42963236e-07 1.79543145e-07 -3.50127178e-08] [-3.42963236e-07 -1.79543145e-07 -3.50127178e-08] [-3.42963236e-07 1.79543145e-07 3.50127178e-08] [ 3.42963236e-07 -1.79543145e-07 3.50127178e-08]] stress = [ 2.40897261e-09 6.18511581e-09 -7.93960895e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.73216092712892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0