element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 09:21:30 -860.472689 0.9773 BFGS: 1 09:21:30 -860.847722 0.5474 BFGS: 2 09:21:30 -861.007803 0.4798 BFGS: 3 09:21:30 -861.145898 0.3845 BFGS: 4 09:21:30 -861.244833 0.3580 BFGS: 5 09:21:31 -861.313879 0.3699 BFGS: 6 09:21:31 -861.402900 0.3977 BFGS: 7 09:21:31 -861.513283 0.4405 BFGS: 8 09:21:31 -861.613098 0.4900 BFGS: 9 09:21:31 -861.705468 0.5390 BFGS: 10 09:21:31 -861.792133 0.5813 BFGS: 11 09:21:31 -861.875074 0.6163 BFGS: 12 09:21:31 -861.955881 0.6442 BFGS: 13 09:21:31 -862.035438 0.6719 BFGS: 14 09:21:31 -862.114221 0.6965 BFGS: 15 09:21:31 -862.192689 0.7174 BFGS: 16 09:21:31 -862.271110 0.7351 BFGS: 17 09:21:31 -862.349594 0.7502 BFGS: 18 09:21:31 -862.428159 0.7631 BFGS: 19 09:21:31 -862.506800 0.7740 BFGS: 20 09:21:31 -862.585501 0.7832 BFGS: 21 09:21:31 -862.664380 0.7907 BFGS: 22 09:21:31 -862.743312 0.7969 BFGS: 23 09:21:31 -862.822189 0.8018 BFGS: 24 09:21:31 -862.900944 0.8056 BFGS: 25 09:21:31 -862.979424 0.8085 BFGS: 26 09:21:31 -863.057663 0.8108 BFGS: 27 09:21:31 -863.135451 0.8123 BFGS: 28 09:21:31 -863.212803 0.8129 BFGS: 29 09:21:31 -863.289713 0.8129 BFGS: 30 09:21:31 -863.366004 0.8124 BFGS: 31 09:21:31 -863.441583 0.8114 BFGS: 32 09:21:31 -863.516418 0.8101 BFGS: 33 09:21:31 -863.590384 0.8082 BFGS: 34 09:21:31 -863.663500 0.8058 BFGS: 35 09:21:31 -863.735760 0.8030 BFGS: 36 09:21:31 -863.807073 0.8001 BFGS: 37 09:21:31 -863.877352 0.7969 BFGS: 38 09:21:31 -863.946713 0.7935 BFGS: 39 09:21:31 -864.015048 0.7902 BFGS: 40 09:21:31 -864.082397 0.7866 BFGS: 41 09:21:31 -864.148816 0.7825 BFGS: 42 09:21:31 -864.214254 0.7781 BFGS: 43 09:21:31 -864.278689 0.7735 BFGS: 44 09:21:31 -864.342093 0.7686 BFGS: 45 09:21:31 -864.404457 0.7635 BFGS: 46 09:21:31 -864.465863 0.7579 BFGS: 47 09:21:31 -864.526322 0.7520 BFGS: 48 09:21:31 -864.585733 0.7461 BFGS: 49 09:21:31 -864.644077 0.7401 BFGS: 50 09:21:31 -864.701348 0.7340 BFGS: 51 09:21:31 -864.757566 0.7277 BFGS: 52 09:21:31 -864.812752 0.7213 BFGS: 53 09:21:31 -864.866906 0.7148 BFGS: 54 09:21:32 -864.920055 0.7082 BFGS: 55 09:21:32 -864.972221 0.7015 BFGS: 56 09:21:32 -865.023393 0.6949 BFGS: 57 09:21:32 -865.073603 0.6880 BFGS: 58 09:21:32 -865.122892 0.6809 BFGS: 59 09:21:32 -865.171252 0.6739 BFGS: 60 09:21:32 -865.218691 0.6667 BFGS: 61 09:21:32 -865.265227 0.6595 BFGS: 62 09:21:32 -865.310877 0.6522 BFGS: 63 09:21:32 -865.355648 0.6448 BFGS: 64 09:21:32 -865.399590 0.6374 BFGS: 65 09:21:32 -865.442684 0.6300 BFGS: 66 09:21:32 -865.484940 0.6225 BFGS: 67 09:21:32 -865.526387 0.6151 BFGS: 68 09:21:32 -865.567040 0.6075 BFGS: 69 09:21:32 -865.606916 0.5999 BFGS: 70 09:21:32 -865.646050 0.5924 BFGS: 71 09:21:32 -865.684417 0.5851 BFGS: 72 09:21:32 -865.722110 0.5781 BFGS: 73 09:21:32 -865.759103 0.5713 BFGS: 74 09:21:32 -865.795423 0.5645 BFGS: 75 09:21:32 -865.831138 0.5577 BFGS: 76 09:21:32 -865.866216 0.5507 BFGS: 77 09:21:32 -865.900721 0.5437 BFGS: 78 09:21:32 -865.934638 0.5366 BFGS: 79 09:21:32 -865.968000 0.5294 BFGS: 80 09:21:32 -866.000808 0.5211 BFGS: 81 09:21:32 -866.033095 0.5115 BFGS: 82 09:21:32 -866.064871 0.5020 BFGS: 83 09:21:32 -866.096102 0.4925 BFGS: 84 09:21:32 -866.126813 0.4826 BFGS: 85 09:21:32 -866.157038 0.4724 BFGS: 86 09:21:32 -866.186805 0.4621 BFGS: 87 09:21:32 -866.216087 0.4517 BFGS: 88 09:21:32 -866.244925 0.4413 BFGS: 89 09:21:32 -866.273324 0.4310 BFGS: 90 09:21:32 -866.301272 0.4205 BFGS: 91 09:21:32 -866.328823 0.4099 BFGS: 92 09:21:32 -866.355943 0.3994 BFGS: 93 09:21:32 -866.382674 0.3887 BFGS: 94 09:21:32 -866.409017 0.3780 BFGS: 95 09:21:32 -866.434996 0.3672 BFGS: 96 09:21:32 -866.460622 0.3566 BFGS: 97 09:21:32 -866.485902 0.3460 BFGS: 98 09:21:32 -866.510864 0.3354 BFGS: 99 09:21:32 -866.535513 0.3248 BFGS: 100 09:21:32 -866.559853 0.3142 BFGS: 101 09:21:32 -866.583920 0.3036 BFGS: 102 09:21:33 -866.607715 0.2930 BFGS: 103 09:21:33 -866.631253 0.2824 BFGS: 104 09:21:33 -866.654535 0.2721 BFGS: 105 09:21:33 -866.677578 0.2618 BFGS: 106 09:21:33 -866.700379 0.2514 BFGS: 107 09:21:33 -866.722976 0.2410 BFGS: 108 09:21:33 -866.745363 0.2307 BFGS: 109 09:21:33 -866.767567 0.2202 BFGS: 110 09:21:33 -866.789600 0.2203 BFGS: 111 09:21:33 -866.811469 0.2241 BFGS: 112 09:21:33 -866.833181 0.2277 BFGS: 113 09:21:33 -866.854744 0.2310 BFGS: 114 09:21:33 -866.876159 0.2339 BFGS: 115 09:21:33 -866.897462 0.2366 BFGS: 116 09:21:33 -866.918648 0.2389 BFGS: 117 09:21:33 -866.939732 0.2409 BFGS: 118 09:21:33 -866.960728 0.2424 BFGS: 119 09:21:33 -866.981669 0.2435 BFGS: 120 09:21:33 -867.002545 0.2441 BFGS: 121 09:21:33 -867.023402 0.2442 BFGS: 122 09:21:33 -867.044288 0.2436 BFGS: 123 09:21:33 -867.065271 0.2422 BFGS: 124 09:21:33 -867.086434 0.2399 BFGS: 125 09:21:33 -867.107920 0.2364 BFGS: 126 09:21:33 -867.129879 0.2315 BFGS: 127 09:21:33 -867.152790 0.2246 BFGS: 128 09:21:33 -867.177505 0.2138 BFGS: 129 09:21:33 -867.206074 0.1945 BFGS: 130 09:21:33 -867.225404 0.1790 BFGS: 131 09:21:33 -867.242801 0.1680 BFGS: 132 09:21:33 -867.256568 0.1613 BFGS: 133 09:21:33 -867.267879 0.1564 BFGS: 134 09:21:33 -867.277037 0.1522 BFGS: 135 09:21:33 -867.284256 0.1480 BFGS: 136 09:21:33 -867.289554 0.1434 BFGS: 137 09:21:33 -867.292724 0.1383 BFGS: 138 09:21:33 -867.294442 0.1363 BFGS: 139 09:21:33 -867.299980 0.1312 BFGS: 140 09:21:33 -867.303881 0.1291 BFGS: 141 09:21:33 -867.307120 0.1283 BFGS: 142 09:21:33 -867.310105 0.1280 BFGS: 143 09:21:33 -867.313015 0.1281 BFGS: 144 09:21:33 -867.315961 0.1282 BFGS: 145 09:21:33 -867.319106 0.1286 BFGS: 146 09:21:33 -867.322536 0.1289 BFGS: 147 09:21:34 -867.326371 0.1294 BFGS: 148 09:21:34 -867.330665 0.1295 BFGS: 149 09:21:34 -867.335518 0.1294 BFGS: 150 09:21:34 -867.340892 0.1282 BFGS: 151 09:21:34 -867.345457 0.1260 BFGS: 152 09:21:34 -867.349744 0.1222 BFGS: 153 09:21:34 -867.353969 0.1170 BFGS: 154 09:21:34 -867.358339 0.1100 BFGS: 155 09:21:34 -867.362810 0.1017 BFGS: 156 09:21:34 -867.367442 0.0922 BFGS: 157 09:21:34 -867.372082 0.0869 BFGS: 158 09:21:34 -867.376733 0.0850 BFGS: 159 09:21:34 -867.381243 0.0876 BFGS: 160 09:21:34 -867.385563 0.0857 BFGS: 161 09:21:34 -867.389493 0.0792 BFGS: 162 09:21:34 -867.392868 0.0659 BFGS: 163 09:21:34 -867.395274 0.0427 BFGS: 164 09:21:34 -867.396189 0.0320 BFGS: 165 09:21:34 -867.397497 0.0297 BFGS: 166 09:21:34 -867.398359 0.0261 BFGS: 167 09:21:34 -867.399581 0.0237 BFGS: 168 09:21:34 -867.401119 0.0310 BFGS: 169 09:21:34 -867.402860 0.0311 BFGS: 170 09:21:34 -867.404317 0.0369 BFGS: 171 09:21:34 -867.405786 0.0457 BFGS: 172 09:21:34 -867.407764 0.0533 BFGS: 173 09:21:34 -867.410188 0.0552 BFGS: 174 09:21:34 -867.412197 0.0528 BFGS: 175 09:21:34 -867.413345 0.0480 BFGS: 176 09:21:34 -867.414051 0.0394 BFGS: 177 09:21:34 -867.414751 0.0376 BFGS: 178 09:21:34 -867.415521 0.0386 BFGS: 179 09:21:34 -867.416212 0.0414 BFGS: 180 09:21:34 -867.416900 0.0443 BFGS: 181 09:21:34 -867.417681 0.0455 BFGS: 182 09:21:34 -867.418521 0.0439 BFGS: 183 09:21:34 -867.419180 0.0396 BFGS: 184 09:21:34 -867.419597 0.0354 BFGS: 185 09:21:34 -867.419921 0.0325 BFGS: 186 09:21:35 -867.420285 0.0331 BFGS: 187 09:21:35 -867.420680 0.0338 BFGS: 188 09:21:35 -867.421002 0.0327 BFGS: 189 09:21:35 -867.421244 0.0343 BFGS: 190 09:21:35 -867.421495 0.0353 BFGS: 191 09:21:35 -867.421883 0.0353 BFGS: 192 09:21:35 -867.422540 0.0336 BFGS: 193 09:21:35 -867.423636 0.0383 BFGS: 194 09:21:35 -867.424961 0.0400 BFGS: 195 09:21:35 -867.426444 0.0399 BFGS: 196 09:21:35 -867.428034 0.0380 BFGS: 197 09:21:35 -867.429616 0.0336 BFGS: 198 09:21:35 -867.431027 0.0284 BFGS: 199 09:21:35 -867.432031 0.0172 BFGS: 200 09:21:35 -867.432251 0.0111 BFGS: 201 09:21:35 -867.432385 0.0066 BFGS: 202 09:21:35 -867.432411 0.0039 BFGS: 203 09:21:35 -867.432431 0.0040 BFGS: 204 09:21:35 -867.432451 0.0042 BFGS: 205 09:21:35 -867.432477 0.0042 BFGS: 206 09:21:35 -867.432510 0.0046 BFGS: 207 09:21:35 -867.432551 0.0051 BFGS: 208 09:21:35 -867.432586 0.0045 BFGS: 209 09:21:35 -867.432605 0.0031 BFGS: 210 09:21:35 -867.432611 0.0020 BFGS: 211 09:21:35 -867.432614 0.0016 BFGS: 212 09:21:35 -867.432616 0.0011 BFGS: 213 09:21:35 -867.432617 0.0009 BFGS: 214 09:21:35 -867.432618 0.0008 BFGS: 215 09:21:35 -867.432619 0.0006 BFGS: 216 09:21:35 -867.432619 0.0004 BFGS: 217 09:21:35 -867.432619 0.0003 BFGS: 218 09:21:35 -867.432619 0.0002 BFGS: 219 09:21:35 -867.432619 0.0001 BFGS: 220 09:21:35 -867.432619 0.0001 BFGS: 221 09:21:35 -867.432619 0.0000 BFGS: 222 09:21:35 -867.432619 0.0000 BFGS: 223 09:21:35 -867.432619 0.0000 BFGS: 224 09:21:35 -867.432619 0.0000 BFGS: 225 09:21:35 -867.432619 0.0000 BFGS: 226 09:21:35 -867.432619 0.0000 BFGS: 227 09:21:35 -867.432619 0.0000 BFGS: 228 09:21:36 -867.432619 0.0000 BFGS: 229 09:21:36 -867.432619 0.0000 BFGS: 230 09:21:36 -867.432619 0.0000 BFGS: 231 09:21:36 -867.432619 0.0000 BFGS: 232 09:21:36 -867.432619 0.0000 Minimization converged after 232 steps. Maximum force component: 6.734708818401104e-09 eV/Angstrom Maximum stress component: 7.035977443080014e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.07570304e-02 0.00000000e+00 3.99525393e-34] [9.09242970e-01 3.49357380e-35 3.71982513e-34] [5.90757030e-01 5.00000000e-01 3.91008614e-34] [4.09242970e-01 5.00000000e-01 4.37012685e-34] [3.02949318e-01 0.00000000e+00 0.00000000e+00] [6.97050682e-01 1.90650490e-37 0.00000000e+00] [8.02949318e-01 5.00000000e-01 0.00000000e+00] [1.97050682e-01 5.00000000e-01 0.00000000e+00] [1.74337224e-16 2.09243089e-01 5.00000000e-01] [1.74337224e-16 7.90756911e-01 5.00000000e-01] [5.00000000e-01 7.09243089e-01 5.00000000e-01] [5.00000000e-01 2.90756911e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 4.65818608e-01] [7.50000000e-01 7.50000000e-01 4.65818608e-01] [7.50000000e-01 2.50000000e-01 5.34181392e-01] [2.50000000e-01 7.50000000e-01 5.34181392e-01] [6.89640729e-01 8.36455575e-01 7.79160164e-02] [3.10359271e-01 1.63544425e-01 7.79160164e-02] [3.10359271e-01 8.36455575e-01 9.22083984e-01] [6.89640729e-01 1.63544425e-01 9.22083984e-01] [1.89640729e-01 3.36455575e-01 7.79160164e-02] [8.10359271e-01 6.63544425e-01 7.79160164e-02] [8.10359271e-01 3.36455575e-01 9.22083984e-01] [1.89640729e-01 6.63544425e-01 9.22083984e-01] [7.06555540e-01 8.96403781e-01 5.80015920e-01] [2.93444460e-01 1.03596219e-01 5.80015920e-01] [2.93444460e-01 8.96403781e-01 4.19984080e-01] [7.06555540e-01 1.03596219e-01 4.19984080e-01] [2.06555540e-01 3.96403781e-01 5.80015920e-01] [7.93444460e-01 6.03596219e-01 5.80015920e-01] [7.93444460e-01 3.96403781e-01 4.19984080e-01] [2.06555540e-01 6.03596219e-01 4.19984080e-01] [6.20960863e-01 7.70263333e-01 4.82119331e-01] [3.79039137e-01 2.29736667e-01 4.82119331e-01] [3.79039137e-01 7.70263333e-01 5.17880669e-01] [6.20960863e-01 2.29736667e-01 5.17880669e-01] [1.20960863e-01 2.70263333e-01 4.82119331e-01] [8.79039137e-01 7.29736667e-01 4.82119331e-01] [8.79039137e-01 2.70263333e-01 5.17880669e-01] [1.20960863e-01 7.29736667e-01 5.17880669e-01] [5.82277007e-01 6.63596548e-01 9.60609863e-02] [4.17722993e-01 3.36403452e-01 9.60609863e-02] [4.17722993e-01 6.63596548e-01 9.03939014e-01] [5.82277007e-01 3.36403452e-01 9.03939014e-01] [8.22770069e-02 1.63596548e-01 9.60609863e-02] [9.17722993e-01 8.36403452e-01 9.60609863e-02] [9.17722993e-01 1.63596548e-01 9.03939014e-01] [8.22770069e-02 8.36403452e-01 9.03939014e-01] [6.02324020e-01 6.09985792e-01 5.92824875e-01] [3.97675980e-01 3.90014208e-01 5.92824875e-01] [3.97675980e-01 6.09985792e-01 4.07175125e-01] [6.02324020e-01 3.90014208e-01 4.07175125e-01] [1.02324020e-01 1.09985792e-01 5.92824875e-01] [8.97675980e-01 8.90014208e-01 5.92824875e-01] [8.97675980e-01 1.09985792e-01 4.07175125e-01] [1.02324020e-01 8.90014208e-01 4.07175125e-01] [1.97014367e-01 9.61794952e-02 9.60814348e-01] [8.02985633e-01 9.03820505e-01 9.60814348e-01] [8.02985633e-01 9.61794952e-02 3.91856519e-02] [1.97014367e-01 9.03820505e-01 3.91856519e-02] [6.97014367e-01 5.96179495e-01 9.60814348e-01] [3.02985633e-01 4.03820505e-01 9.60814348e-01] [3.02985633e-01 5.96179495e-01 3.91856519e-02] [6.97014367e-01 4.03820505e-01 3.91856519e-02] [6.90065806e-01 8.13996589e-01 3.99159210e-01] [3.09934194e-01 1.86003411e-01 3.99159210e-01] [3.09934194e-01 8.13996589e-01 6.00840790e-01] [6.90065806e-01 1.86003411e-01 6.00840790e-01] [1.90065806e-01 3.13996589e-01 3.99159210e-01] [8.09934194e-01 6.86003411e-01 3.99159210e-01] [8.09934194e-01 3.13996589e-01 6.00840790e-01] [1.90065806e-01 6.86003411e-01 6.00840790e-01] [5.75493113e-01 6.89024466e-01 4.15492443e-01] [4.24506887e-01 3.10975534e-01 4.15492443e-01] [4.24506887e-01 6.89024466e-01 5.84507557e-01] [5.75493113e-01 3.10975534e-01 5.84507557e-01] [7.54931130e-02 1.89024466e-01 4.15492443e-01] [9.24506887e-01 8.10975534e-01 4.15492443e-01] [9.24506887e-01 1.89024466e-01 5.84507557e-01] [7.54931130e-02 8.10975534e-01 5.84507557e-01] [1.17369823e-01 9.17872852e-02 9.11360397e-01] [8.82630177e-01 9.08212715e-01 9.11360397e-01] [8.82630177e-01 9.17872852e-02 8.86396026e-02] [1.17369823e-01 9.08212715e-01 8.86396026e-02] [6.17369823e-01 5.91787285e-01 9.11360397e-01] [3.82630177e-01 4.08212715e-01 9.11360397e-01] [3.82630177e-01 5.91787285e-01 8.86396026e-02] [6.17369823e-01 4.08212715e-01 8.86396026e-02] [2.76234260e-01 8.99984916e-02 8.98790117e-01] [7.23765740e-01 9.10001508e-01 8.98790117e-01] [7.23765740e-01 8.99984916e-02 1.01209883e-01] [2.76234260e-01 9.10001508e-01 1.01209883e-01] [7.76234260e-01 5.89998492e-01 8.98790117e-01] [2.23765740e-01 4.10001508e-01 8.98790117e-01] [2.23765740e-01 5.89998492e-01 1.01209883e-01] [7.76234260e-01 4.10001508e-01 1.01209883e-01]] cellpar = Cell([20.021768436845917, 15.826957249493566, 4.852772698375473]) forces = [[ 4.37282698e-09 -1.56065848e-30 0.00000000e+00] [-4.37282698e-09 0.00000000e+00 9.57040666e-31] [ 4.37282698e-09 0.00000000e+00 9.57040666e-31] [-4.37282698e-09 0.00000000e+00 0.00000000e+00] [ 3.49351316e-09 0.00000000e+00 0.00000000e+00] [-3.49351316e-09 0.00000000e+00 0.00000000e+00] [ 3.49351316e-09 0.00000000e+00 0.00000000e+00] [-3.49351316e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -5.31527083e-09 0.00000000e+00] [ 0.00000000e+00 5.31527083e-09 2.39260166e-31] [ 0.00000000e+00 -5.31527083e-09 0.00000000e+00] [ 0.00000000e+00 5.31527083e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 3.90828286e-09] [ 2.36915856e-29 -6.24263391e-30 3.90828286e-09] [ 1.97429880e-30 -1.56065848e-29 -3.90828286e-09] [ 3.15887807e-29 -1.24852678e-29 -3.90828286e-09] [-4.98839755e-09 8.99417097e-11 -4.15234277e-09] [ 4.98839755e-09 -8.99417097e-11 -4.15234277e-09] [ 4.98839755e-09 8.99417097e-11 4.15234277e-09] [-4.98839755e-09 -8.99417097e-11 4.15234277e-09] [-4.98839755e-09 8.99417097e-11 -4.15234277e-09] [ 4.98839755e-09 -8.99417097e-11 -4.15234277e-09] [ 4.98839755e-09 8.99417097e-11 4.15234277e-09] [-4.98839755e-09 -8.99417097e-11 4.15234277e-09] [-3.45449314e-09 -3.96578813e-09 4.62675458e-09] [ 3.45449314e-09 3.96578813e-09 4.62675458e-09] [ 3.45449314e-09 -3.96578813e-09 -4.62675458e-09] [-3.45449314e-09 3.96578813e-09 -4.62675458e-09] [-3.45449314e-09 -3.96578813e-09 4.62675458e-09] [ 3.45449314e-09 3.96578813e-09 4.62675458e-09] [ 3.45449314e-09 -3.96578813e-09 -4.62675458e-09] [-3.45449314e-09 3.96578813e-09 -4.62675458e-09] [ 4.93880229e-09 3.63481939e-09 2.07400691e-09] [-4.93880229e-09 -3.63481939e-09 2.07400691e-09] [-4.93880229e-09 3.63481939e-09 -2.07400691e-09] [ 4.93880229e-09 -3.63481939e-09 -2.07400691e-09] [ 4.93880229e-09 3.63481939e-09 2.07400691e-09] [-4.93880229e-09 -3.63481939e-09 2.07400691e-09] [-4.93880229e-09 3.63481939e-09 -2.07400691e-09] [ 4.93880229e-09 -3.63481939e-09 -2.07400691e-09] [-1.25994163e-09 -2.33787418e-09 -4.96293572e-10] [ 1.25994163e-09 2.33787418e-09 -4.96293572e-10] [ 1.25994163e-09 -2.33787418e-09 4.96293572e-10] [-1.25994163e-09 2.33787418e-09 4.96293572e-10] [-1.25994163e-09 -2.33787418e-09 -4.96293572e-10] [ 1.25994163e-09 2.33787418e-09 -4.96293572e-10] [ 1.25994163e-09 -2.33787418e-09 4.96293572e-10] [-1.25994163e-09 2.33787418e-09 4.96293572e-10] [-3.07667096e-09 -4.76365581e-10 6.66079825e-10] [ 3.07667096e-09 4.76365581e-10 6.66079825e-10] [ 3.07667096e-09 -4.76365581e-10 -6.66079825e-10] [-3.07667096e-09 4.76365581e-10 -6.66079825e-10] [-3.07667096e-09 -4.76365581e-10 6.66079825e-10] [ 3.07667096e-09 4.76365581e-10 6.66079825e-10] [ 3.07667096e-09 -4.76365581e-10 -6.66079825e-10] [-3.07667096e-09 4.76365581e-10 -6.66079825e-10] [-4.05786329e-09 -2.82252972e-09 -1.94991848e-10] [ 4.05786329e-09 2.82252972e-09 -1.94991848e-10] [ 4.05786329e-09 -2.82252972e-09 1.94991848e-10] [-4.05786329e-09 2.82252972e-09 1.94991848e-10] [-4.05786329e-09 -2.82252972e-09 -1.94991848e-10] [ 4.05786329e-09 2.82252972e-09 -1.94991848e-10] [ 4.05786329e-09 -2.82252972e-09 1.94991848e-10] [-4.05786329e-09 2.82252972e-09 1.94991848e-10] [ 6.73470882e-09 -1.42975278e-09 -4.58489068e-09] [-6.73470882e-09 1.42975278e-09 -4.58489068e-09] [-6.73470882e-09 -1.42975278e-09 4.58489068e-09] [ 6.73470882e-09 1.42975278e-09 4.58489068e-09] [ 6.73470882e-09 -1.42975278e-09 -4.58489068e-09] [-6.73470882e-09 1.42975278e-09 -4.58489068e-09] [-6.73470882e-09 -1.42975278e-09 4.58489068e-09] [ 6.73470882e-09 1.42975278e-09 4.58489068e-09] [ 5.17179149e-09 2.95261011e-09 -1.63530795e-10] [-5.17179149e-09 -2.95261011e-09 -1.63530795e-10] [-5.17179149e-09 2.95261011e-09 1.63530795e-10] [ 5.17179149e-09 -2.95261011e-09 1.63530795e-10] [ 5.17179149e-09 2.95261011e-09 -1.63530795e-10] [-5.17179149e-09 -2.95261011e-09 -1.63530795e-10] [-5.17179149e-09 2.95261011e-09 1.63530795e-10] [ 5.17179149e-09 -2.95261011e-09 1.63530795e-10] [ 1.67056427e-09 2.87532646e-10 -2.36530512e-09] [-1.67056427e-09 -2.87532646e-10 -2.36530512e-09] [-1.67056427e-09 2.87532646e-10 2.36530512e-09] [ 1.67056427e-09 -2.87532646e-10 2.36530512e-09] [ 1.67056427e-09 2.87532646e-10 -2.36530512e-09] [-1.67056427e-09 -2.87532646e-10 -2.36530512e-09] [-1.67056427e-09 2.87532646e-10 2.36530512e-09] [ 1.67056427e-09 -2.87532646e-10 2.36530512e-09] [-4.83339450e-09 1.09290806e-10 1.46351725e-09] [ 4.83339450e-09 -1.09290806e-10 1.46351725e-09] [ 4.83339450e-09 1.09290806e-10 -1.46351725e-09] [-4.83339450e-09 -1.09290806e-10 -1.46351725e-09] [-4.83339450e-09 1.09290806e-10 1.46351725e-09] [ 4.83339450e-09 -1.09290806e-10 1.46351725e-09] [ 4.83339450e-09 1.09290806e-10 -1.46351725e-09] [-4.83339450e-09 -1.09290806e-10 -1.46351725e-09]] stress = [ 7.03597744e-11 6.44507025e-11 -1.76237855e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.035756453101776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0