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 15:09:54 -860.472689 0.977276 BFGS: 1 15:09:54 -860.847722 0.547418 BFGS: 2 15:09:54 -861.007803 0.479775 BFGS: 3 15:09:54 -861.145898 0.384490 BFGS: 4 15:09:54 -861.244833 0.358007 BFGS: 5 15:09:54 -861.313879 0.369881 BFGS: 6 15:09:54 -861.402900 0.397731 BFGS: 7 15:09:54 -861.513283 0.440469 BFGS: 8 15:09:54 -861.613098 0.490031 BFGS: 9 15:09:55 -861.705468 0.538960 BFGS: 10 15:09:55 -861.792133 0.581255 BFGS: 11 15:09:55 -861.875074 0.616294 BFGS: 12 15:09:55 -861.955881 0.644216 BFGS: 13 15:09:55 -862.035438 0.671865 BFGS: 14 15:09:55 -862.114221 0.696466 BFGS: 15 15:09:55 -862.192689 0.717386 BFGS: 16 15:09:55 -862.271110 0.735135 BFGS: 17 15:09:55 -862.349594 0.750209 BFGS: 18 15:09:55 -862.428159 0.763057 BFGS: 19 15:09:55 -862.506800 0.774048 BFGS: 20 15:09:55 -862.585501 0.783177 BFGS: 21 15:09:55 -862.664380 0.790725 BFGS: 22 15:09:55 -862.743312 0.796875 BFGS: 23 15:09:55 -862.822189 0.801755 BFGS: 24 15:09:55 -862.900944 0.805614 BFGS: 25 15:09:55 -862.979424 0.808513 BFGS: 26 15:09:55 -863.057663 0.810804 BFGS: 27 15:09:55 -863.135451 0.812324 BFGS: 28 15:09:55 -863.212803 0.812854 BFGS: 29 15:09:55 -863.289713 0.812858 BFGS: 30 15:09:55 -863.366004 0.812403 BFGS: 31 15:09:56 -863.441583 0.811444 BFGS: 32 15:09:56 -863.516418 0.810103 BFGS: 33 15:09:56 -863.590384 0.808198 BFGS: 34 15:09:56 -863.663500 0.805796 BFGS: 35 15:09:56 -863.735760 0.803047 BFGS: 36 15:09:56 -863.807073 0.800115 BFGS: 37 15:09:56 -863.877352 0.796859 BFGS: 38 15:09:56 -863.946713 0.793531 BFGS: 39 15:09:56 -864.015048 0.790204 BFGS: 40 15:09:56 -864.082397 0.786580 BFGS: 41 15:09:56 -864.148816 0.782506 BFGS: 42 15:09:56 -864.214254 0.778120 BFGS: 43 15:09:56 -864.278689 0.773482 BFGS: 44 15:09:56 -864.342093 0.768632 BFGS: 45 15:09:56 -864.404457 0.763504 BFGS: 46 15:09:56 -864.465863 0.757889 BFGS: 47 15:09:57 -864.526322 0.752049 BFGS: 48 15:09:57 -864.585733 0.746134 BFGS: 49 15:09:57 -864.644077 0.740104 BFGS: 50 15:09:57 -864.701348 0.733960 BFGS: 51 15:09:57 -864.757566 0.727669 BFGS: 52 15:09:57 -864.812752 0.721304 BFGS: 53 15:09:57 -864.866906 0.714797 BFGS: 54 15:09:57 -864.920055 0.708162 BFGS: 55 15:09:57 -864.972221 0.701523 BFGS: 56 15:09:57 -865.023393 0.694867 BFGS: 57 15:09:58 -865.073603 0.687968 BFGS: 58 15:09:58 -865.122892 0.680948 BFGS: 59 15:09:58 -865.171252 0.673882 BFGS: 60 15:09:58 -865.218691 0.666742 BFGS: 61 15:09:58 -865.265227 0.659504 BFGS: 62 15:09:58 -865.310877 0.652190 BFGS: 63 15:09:58 -865.355648 0.644827 BFGS: 64 15:09:58 -865.399590 0.637414 BFGS: 65 15:09:58 -865.442684 0.629968 BFGS: 66 15:09:58 -865.484940 0.622544 BFGS: 67 15:09:58 -865.526387 0.615050 BFGS: 68 15:09:58 -865.567040 0.607502 BFGS: 69 15:09:58 -865.606916 0.599877 BFGS: 70 15:09:58 -865.646050 0.592393 BFGS: 71 15:09:59 -865.684417 0.585108 BFGS: 72 15:09:59 -865.722110 0.578073 BFGS: 73 15:09:59 -865.759103 0.571254 BFGS: 74 15:09:59 -865.795423 0.564503 BFGS: 75 15:09:59 -865.831138 0.557665 BFGS: 76 15:09:59 -865.866216 0.550739 BFGS: 77 15:09:59 -865.900721 0.543691 BFGS: 78 15:09:59 -865.934638 0.536588 BFGS: 79 15:09:59 -865.968000 0.529392 BFGS: 80 15:09:59 -866.000808 0.521056 BFGS: 81 15:09:59 -866.033095 0.511485 BFGS: 82 15:09:59 -866.064871 0.501963 BFGS: 83 15:10:00 -866.096102 0.492460 BFGS: 84 15:10:00 -866.126813 0.482615 BFGS: 85 15:10:00 -866.157038 0.472385 BFGS: 86 15:10:00 -866.186805 0.462086 BFGS: 87 15:10:00 -866.216087 0.451732 BFGS: 88 15:10:00 -866.244925 0.441313 BFGS: 89 15:10:00 -866.273324 0.430966 BFGS: 90 15:10:00 -866.301272 0.420531 BFGS: 91 15:10:01 -866.328823 0.409945 BFGS: 92 15:10:01 -866.355943 0.399373 BFGS: 93 15:10:01 -866.382674 0.388666 BFGS: 94 15:10:01 -866.409017 0.377951 BFGS: 95 15:10:01 -866.434996 0.367211 BFGS: 96 15:10:01 -866.460622 0.356589 BFGS: 97 15:10:01 -866.485902 0.346010 BFGS: 98 15:10:01 -866.510864 0.335412 BFGS: 99 15:10:02 -866.535513 0.324809 BFGS: 100 15:10:02 -866.559853 0.314213 BFGS: 101 15:10:02 -866.583920 0.303599 BFGS: 102 15:10:02 -866.607715 0.293001 BFGS: 103 15:10:02 -866.631253 0.282426 BFGS: 104 15:10:02 -866.654535 0.272065 BFGS: 105 15:10:02 -866.677578 0.261772 BFGS: 106 15:10:02 -866.700379 0.251416 BFGS: 107 15:10:03 -866.722976 0.241007 BFGS: 108 15:10:03 -866.745363 0.230689 BFGS: 109 15:10:03 -866.767567 0.220246 BFGS: 110 15:10:03 -866.789600 0.220266 BFGS: 111 15:10:03 -866.811469 0.224105 BFGS: 112 15:10:04 -866.833181 0.227675 BFGS: 113 15:10:04 -866.854744 0.230953 BFGS: 114 15:10:04 -866.876159 0.233930 BFGS: 115 15:10:04 -866.897462 0.236589 BFGS: 116 15:10:04 -866.918648 0.238895 BFGS: 117 15:10:04 -866.939732 0.240860 BFGS: 118 15:10:04 -866.960728 0.242433 BFGS: 119 15:10:04 -866.981669 0.243545 BFGS: 120 15:10:05 -867.002545 0.244141 BFGS: 121 15:10:05 -867.023402 0.244173 BFGS: 122 15:10:05 -867.044288 0.243560 BFGS: 123 15:10:05 -867.065271 0.242193 BFGS: 124 15:10:05 -867.086434 0.239900 BFGS: 125 15:10:05 -867.107920 0.236426 BFGS: 126 15:10:05 -867.129879 0.231538 BFGS: 127 15:10:05 -867.152790 0.224553 BFGS: 128 15:10:05 -867.177505 0.213830 BFGS: 129 15:10:05 -867.206074 0.194514 BFGS: 130 15:10:06 -867.225404 0.179015 BFGS: 131 15:10:06 -867.242801 0.168018 BFGS: 132 15:10:06 -867.256568 0.161268 BFGS: 133 15:10:06 -867.267879 0.156401 BFGS: 134 15:10:06 -867.277037 0.152201 BFGS: 135 15:10:06 -867.284256 0.148033 BFGS: 136 15:10:06 -867.289554 0.143376 BFGS: 137 15:10:06 -867.292724 0.138259 BFGS: 138 15:10:06 -867.294442 0.136289 BFGS: 139 15:10:06 -867.299980 0.131244 BFGS: 140 15:10:07 -867.303881 0.129083 BFGS: 141 15:10:07 -867.307120 0.128310 BFGS: 142 15:10:07 -867.310105 0.128016 BFGS: 143 15:10:07 -867.313015 0.128062 BFGS: 144 15:10:07 -867.315961 0.128226 BFGS: 145 15:10:07 -867.319106 0.128570 BFGS: 146 15:10:07 -867.322536 0.128940 BFGS: 147 15:10:07 -867.326371 0.129360 BFGS: 148 15:10:07 -867.330665 0.129549 BFGS: 149 15:10:07 -867.335518 0.129398 BFGS: 150 15:10:08 -867.340892 0.128244 BFGS: 151 15:10:08 -867.345457 0.126033 BFGS: 152 15:10:08 -867.349744 0.122228 BFGS: 153 15:10:08 -867.353969 0.116995 BFGS: 154 15:10:08 -867.358339 0.109968 BFGS: 155 15:10:08 -867.362810 0.101727 BFGS: 156 15:10:08 -867.367442 0.092247 BFGS: 157 15:10:08 -867.372082 0.086865 BFGS: 158 15:10:08 -867.376733 0.084977 BFGS: 159 15:10:08 -867.381243 0.087562 BFGS: 160 15:10:08 -867.385563 0.085711 BFGS: 161 15:10:09 -867.389493 0.079203 BFGS: 162 15:10:09 -867.392868 0.065869 BFGS: 163 15:10:09 -867.395274 0.042657 BFGS: 164 15:10:09 -867.396189 0.032030 BFGS: 165 15:10:09 -867.397497 0.029690 BFGS: 166 15:10:09 -867.398359 0.026105 BFGS: 167 15:10:09 -867.399581 0.023737 BFGS: 168 15:10:09 -867.401119 0.031025 BFGS: 169 15:10:09 -867.402860 0.031110 BFGS: 170 15:10:10 -867.404317 0.036887 BFGS: 171 15:10:10 -867.405786 0.045696 BFGS: 172 15:10:10 -867.407764 0.053338 BFGS: 173 15:10:10 -867.410188 0.055161 BFGS: 174 15:10:10 -867.412197 0.052837 BFGS: 175 15:10:10 -867.413345 0.048016 BFGS: 176 15:10:10 -867.414051 0.039419 BFGS: 177 15:10:10 -867.414751 0.037596 BFGS: 178 15:10:10 -867.415521 0.038648 BFGS: 179 15:10:10 -867.416212 0.041439 BFGS: 180 15:10:10 -867.416900 0.044253 BFGS: 181 15:10:11 -867.417681 0.045531 BFGS: 182 15:10:11 -867.418521 0.043898 BFGS: 183 15:10:11 -867.419180 0.039603 BFGS: 184 15:10:11 -867.419597 0.035385 BFGS: 185 15:10:11 -867.419921 0.032511 BFGS: 186 15:10:11 -867.420285 0.033129 BFGS: 187 15:10:11 -867.420680 0.033816 BFGS: 188 15:10:11 -867.421002 0.032650 BFGS: 189 15:10:11 -867.421244 0.034284 BFGS: 190 15:10:11 -867.421495 0.035278 BFGS: 191 15:10:11 -867.421883 0.035322 BFGS: 192 15:10:11 -867.422540 0.033622 BFGS: 193 15:10:12 -867.423636 0.038305 BFGS: 194 15:10:12 -867.424961 0.040032 BFGS: 195 15:10:12 -867.426444 0.039943 BFGS: 196 15:10:12 -867.428034 0.038025 BFGS: 197 15:10:12 -867.429616 0.033583 BFGS: 198 15:10:12 -867.431027 0.028432 BFGS: 199 15:10:12 -867.432031 0.017178 BFGS: 200 15:10:12 -867.432251 0.011126 BFGS: 201 15:10:12 -867.432385 0.006564 BFGS: 202 15:10:13 -867.432411 0.003903 BFGS: 203 15:10:13 -867.432431 0.004035 BFGS: 204 15:10:13 -867.432451 0.004224 BFGS: 205 15:10:13 -867.432477 0.004169 BFGS: 206 15:10:13 -867.432510 0.004590 BFGS: 207 15:10:13 -867.432551 0.005057 BFGS: 208 15:10:13 -867.432586 0.004478 BFGS: 209 15:10:13 -867.432605 0.003102 BFGS: 210 15:10:13 -867.432611 0.002043 BFGS: 211 15:10:13 -867.432614 0.001629 BFGS: 212 15:10:14 -867.432616 0.001094 BFGS: 213 15:10:14 -867.432617 0.000949 BFGS: 214 15:10:14 -867.432618 0.000840 BFGS: 215 15:10:14 -867.432619 0.000640 BFGS: 216 15:10:14 -867.432619 0.000430 BFGS: 217 15:10:14 -867.432619 0.000284 BFGS: 218 15:10:14 -867.432619 0.000164 BFGS: 219 15:10:14 -867.432619 0.000109 BFGS: 220 15:10:14 -867.432619 0.000066 BFGS: 221 15:10:14 -867.432619 0.000035 BFGS: 222 15:10:15 -867.432619 0.000024 BFGS: 223 15:10:15 -867.432619 0.000014 BFGS: 224 15:10:15 -867.432619 0.000006 BFGS: 225 15:10:15 -867.432619 0.000003 BFGS: 226 15:10:15 -867.432619 0.000002 BFGS: 227 15:10:15 -867.432619 0.000001 BFGS: 228 15:10:15 -867.432619 0.000000 BFGS: 229 15:10:15 -867.432619 0.000000 BFGS: 230 15:10:15 -867.432619 0.000000 BFGS: 231 15:10:15 -867.432619 0.000000 BFGS: 232 15:10:15 -867.432619 0.000000 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