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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 15:26:38 -109.775961 13.3988 BFGS: 1 15:26:38 -111.340651 5.0319 BFGS: 2 15:26:38 -112.753033 4.1250 BFGS: 3 15:26:38 -113.752970 3.1237 BFGS: 4 15:26:38 -114.503166 2.4556 BFGS: 5 15:26:38 -115.014184 2.1201 BFGS: 6 15:26:38 -115.337197 1.6206 BFGS: 7 15:26:38 -115.571290 1.1401 BFGS: 8 15:26:38 -115.709665 7.8514 BFGS: 9 15:26:38 -115.817041 2.5383 BFGS: 10 15:26:38 -115.907521 1.7884 BFGS: 11 15:26:38 -116.079420 1.0330 BFGS: 12 15:26:38 -116.165796 0.9608 BFGS: 13 15:26:38 -116.150673 11.3590 BFGS: 14 15:26:38 -116.251720 1.1465 BFGS: 15 15:26:38 -116.262726 4.3534 BFGS: 16 15:26:38 -116.239372 1.8802 BFGS: 17 15:26:38 -116.310543 0.3833 BFGS: 18 15:26:38 -116.320028 0.2416 BFGS: 19 15:26:39 -116.332421 0.2921 BFGS: 20 15:26:39 -116.344705 0.2333 BFGS: 21 15:26:39 -116.355882 0.2842 BFGS: 22 15:26:39 -116.365521 0.2945 BFGS: 23 15:26:39 -116.372055 0.2097 BFGS: 24 15:26:39 -116.376773 0.2292 BFGS: 25 15:26:39 -116.380933 0.2719 BFGS: 26 15:26:39 -116.386982 0.2794 BFGS: 27 15:26:39 -116.394807 0.2290 BFGS: 28 15:26:39 -116.402859 0.2079 BFGS: 29 15:26:39 -116.409257 0.2051 BFGS: 30 15:26:39 -116.414012 0.1883 BFGS: 31 15:26:39 -116.418094 0.2276 BFGS: 32 15:26:39 -116.422376 0.2037 BFGS: 33 15:26:39 -116.426253 0.1424 BFGS: 34 15:26:39 -116.429179 0.1194 BFGS: 35 15:26:39 -116.431471 0.0961 BFGS: 36 15:26:39 -116.433558 0.1170 BFGS: 37 15:26:39 -116.435521 0.1162 BFGS: 38 15:26:39 -116.437272 0.1018 BFGS: 39 15:26:39 -116.438694 0.0819 BFGS: 40 15:26:39 -116.439869 0.0852 BFGS: 41 15:26:39 -116.440894 0.0780 BFGS: 42 15:26:39 -116.441774 0.0778 BFGS: 43 15:26:39 -116.442540 0.0659 BFGS: 44 15:26:39 -116.443222 0.0726 BFGS: 45 15:26:39 -116.443803 0.0560 BFGS: 46 15:26:39 -116.444295 0.0464 BFGS: 47 15:26:39 -116.444733 0.0578 BFGS: 48 15:26:39 -116.445181 0.0559 BFGS: 49 15:26:39 -116.445695 0.0612 BFGS: 50 15:26:39 -116.446279 0.0499 BFGS: 51 15:26:39 -116.446822 0.0549 BFGS: 52 15:26:39 -116.447234 0.0663 BFGS: 53 15:26:39 -116.447553 0.0673 BFGS: 54 15:26:39 -116.447870 0.0653 BFGS: 55 15:26:39 -116.448203 0.0517 BFGS: 56 15:26:39 -116.448472 0.0341 BFGS: 57 15:26:39 -116.448634 0.0309 BFGS: 58 15:26:39 -116.448745 0.0300 BFGS: 59 15:26:39 -116.448866 0.0295 BFGS: 60 15:26:39 -116.449008 0.0274 BFGS: 61 15:26:39 -116.449136 0.0257 BFGS: 62 15:26:39 -116.449230 0.0255 BFGS: 63 15:26:39 -116.449309 0.0254 BFGS: 64 15:26:39 -116.449392 0.0217 BFGS: 65 15:26:39 -116.449475 0.0230 BFGS: 66 15:26:39 -116.449543 0.0228 BFGS: 67 15:26:39 -116.449598 0.0216 BFGS: 68 15:26:39 -116.449658 0.0277 BFGS: 69 15:26:39 -116.449731 0.0268 BFGS: 70 15:26:39 -116.449805 0.0266 BFGS: 71 15:26:39 -116.449867 0.0213 BFGS: 72 15:26:39 -116.449915 0.0167 BFGS: 73 15:26:39 -116.449960 0.0191 BFGS: 74 15:26:39 -116.450007 0.0195 BFGS: 75 15:26:39 -116.450054 0.0168 BFGS: 76 15:26:39 -116.450102 0.0175 BFGS: 77 15:26:39 -116.450149 0.0192 BFGS: 78 15:26:39 -116.450186 0.0182 BFGS: 79 15:26:39 -116.450208 0.0108 BFGS: 80 15:26:39 -116.450221 0.0068 BFGS: 81 15:26:39 -116.450232 0.0089 BFGS: 82 15:26:39 -116.450245 0.0132 BFGS: 83 15:26:39 -116.450256 0.0112 BFGS: 84 15:26:39 -116.450263 0.0060 BFGS: 85 15:26:39 -116.450267 0.0046 BFGS: 86 15:26:39 -116.450271 0.0062 BFGS: 87 15:26:39 -116.450276 0.0076 BFGS: 88 15:26:39 -116.450280 0.0057 BFGS: 89 15:26:39 -116.450283 0.0047 BFGS: 90 15:26:39 -116.450286 0.0037 BFGS: 91 15:26:39 -116.450288 0.0035 BFGS: 92 15:26:39 -116.450289 0.0032 BFGS: 93 15:26:39 -116.450291 0.0025 BFGS: 94 15:26:39 -116.450292 0.0021 BFGS: 95 15:26:39 -116.450293 0.0022 BFGS: 96 15:26:39 -116.450293 0.0020 BFGS: 97 15:26:39 -116.450294 0.0019 BFGS: 98 15:26:39 -116.450295 0.0018 BFGS: 99 15:26:39 -116.450295 0.0014 BFGS: 100 15:26:39 -116.450296 0.0016 BFGS: 101 15:26:39 -116.450296 0.0016 BFGS: 102 15:26:39 -116.450297 0.0019 BFGS: 103 15:26:39 -116.450297 0.0024 BFGS: 104 15:26:39 -116.450298 0.0020 BFGS: 105 15:26:39 -116.450299 0.0019 BFGS: 106 15:26:39 -116.450299 0.0020 BFGS: 107 15:26:39 -116.450300 0.0029 BFGS: 108 15:26:39 -116.450301 0.0028 BFGS: 109 15:26:39 -116.450302 0.0021 BFGS: 110 15:26:39 -116.450302 0.0021 BFGS: 111 15:26:39 -116.450303 0.0026 BFGS: 112 15:26:39 -116.450304 0.0036 BFGS: 113 15:26:39 -116.450305 0.0034 BFGS: 114 15:26:39 -116.450306 0.0021 BFGS: 115 15:26:39 -116.450306 0.0016 BFGS: 116 15:26:39 -116.450307 0.0018 BFGS: 117 15:26:39 -116.450307 0.0022 BFGS: 118 15:26:39 -116.450307 0.0017 BFGS: 119 15:26:39 -116.450308 0.0011 BFGS: 120 15:26:39 -116.450308 0.0008 BFGS: 121 15:26:39 -116.450308 0.0006 BFGS: 122 15:26:39 -116.450308 0.0005 BFGS: 123 15:26:39 -116.450308 0.0003 BFGS: 124 15:26:39 -116.450308 0.0003 BFGS: 125 15:26:39 -116.450308 0.0005 BFGS: 126 15:26:39 -116.450308 0.0006 BFGS: 127 15:26:39 -116.450308 0.0005 BFGS: 128 15:26:39 -116.450308 0.0002 BFGS: 129 15:26:39 -116.450308 0.0002 BFGS: 130 15:26:39 -116.450308 0.0002 BFGS: 131 15:26:39 -116.450308 0.0003 BFGS: 132 15:26:39 -116.450308 0.0003 BFGS: 133 15:26:39 -116.450308 0.0002 BFGS: 134 15:26:39 -116.450308 0.0002 BFGS: 135 15:26:39 -116.450308 0.0002 BFGS: 136 15:26:39 -116.450308 0.0003 BFGS: 137 15:26:39 -116.450308 0.0004 BFGS: 138 15:26:39 -116.450308 0.0003 BFGS: 139 15:26:39 -116.450308 0.0002 BFGS: 140 15:26:39 -116.450308 0.0002 BFGS: 141 15:26:39 -116.450308 0.0002 BFGS: 142 15:26:39 -116.450308 0.0001 BFGS: 143 15:26:39 -116.450308 0.0001 BFGS: 144 15:26:39 -116.450308 0.0000 BFGS: 145 15:26:39 -116.450308 0.0000 BFGS: 146 15:26:39 -116.450308 0.0001 BFGS: 147 15:26:39 -116.450308 0.0001 BFGS: 148 15:26:39 -116.450308 0.0000 BFGS: 149 15:26:39 -116.450308 0.0000 BFGS: 150 15:26:39 -116.450308 0.0000 BFGS: 151 15:26:39 -116.450308 0.0000 BFGS: 152 15:26:39 -116.450308 0.0000 BFGS: 153 15:26:39 -116.450308 0.0000 BFGS: 154 15:26:39 -116.450308 0.0000 BFGS: 155 15:26:39 -116.450308 0.0000 BFGS: 156 15:26:39 -116.450308 0.0000 BFGS: 157 15:26:39 -116.450308 0.0000 BFGS: 158 15:26:39 -116.450308 0.0000 BFGS: 159 15:26:39 -116.450308 0.0000 BFGS: 160 15:26:39 -116.450308 0.0000 BFGS: 161 15:26:39 -116.450308 0.0000 BFGS: 162 15:26:39 -116.450308 0.0000 BFGS: 163 15:26:39 -116.450308 0.0000 BFGS: 164 15:26:39 -116.450308 0.0000 BFGS: 165 15:26:39 -116.450308 0.0000 BFGS: 166 15:26:39 -116.450308 0.0000 BFGS: 167 15:26:39 -116.450308 0.0000 BFGS: 168 15:26:39 -116.450308 0.0000 BFGS: 169 15:26:39 -116.450308 0.0000 BFGS: 170 15:26:39 -116.450308 0.0000 Minimization converged after 170 steps. Maximum force component: 6.292562845788834e-09 eV/Angstrom Maximum stress component: 7.871000847622731e-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 = [[0.15114216 0.16771233 0.89240373] [0.5726907 0.94786302 0.52198101] [0.33452602 0.40790557 0.22173674] [0.20966695 0.51830701 0.56211212] [0.66872809 0.56672584 0.82631651] [0.00992149 0.05494857 0.43599309] [0.78094076 0.47663845 0.45500322] [0.41243546 0.14695703 0.7265492 ] [0.87960276 0.86222709 0.04486356] [0.55998797 0.19890198 0.09858786] [0.31370219 0.85205554 0.26966112] [0.45619784 0.74770664 0.952866 ] [0.47202376 0.61431633 0.23025453] [0.07036316 0.26356808 0.57372543] [0.36939066 0.13205228 0.19977033] [0.53535657 0.36202928 0.82426888] [0.08799722 0.8250444 0.34522652] [0.6160262 0.85404055 0.82041349]] cellpar = Cell([[6.305455768051759, 0.08289492627337519, -0.02775924602159475], [1.1369636232574407, 5.810809423394916, 0.0983817989243137], [-2.7950136177924705, 2.1449383720342623, 5.115638222111046]]) forces = [[ 2.86111967e-10 4.73117684e-10 6.40504316e-10] [-2.57535722e-09 -4.93446284e-10 -8.10206235e-10] [-2.87386399e-10 7.24632333e-11 3.04243353e-10] [ 1.76523485e-09 -6.29256285e-09 3.65998964e-09] [-1.49982438e-09 -8.18949733e-10 -2.71909786e-10] [ 5.22669491e-10 1.26173338e-09 1.03479794e-10] [-4.94341401e-10 -4.80501194e-10 -5.74753523e-10] [-6.26768359e-10 3.96791511e-09 -1.92928601e-09] [-8.98624397e-10 -1.06003428e-10 -6.40229258e-10] [ 3.21767057e-11 5.93933736e-10 -1.61981628e-09] [ 3.46529694e-10 -2.97061591e-10 2.07441986e-09] [ 1.56836491e-09 1.77081447e-10 -2.91622393e-10] [ 3.19412885e-10 3.02935571e-09 -5.92155491e-10] [-2.23529195e-10 4.41022552e-10 4.64704719e-10] [ 1.55069568e-09 -2.19378438e-09 -1.60712332e-10] [-1.01393949e-09 1.04113171e-09 -4.01692013e-11] [ 1.18946442e-09 2.39579745e-11 1.16401488e-09] [ 3.90995986e-11 -3.99389841e-10 -1.48049800e-09]] stress = [ 5.19222186e-11 7.87100085e-11 6.94834131e-11 -1.55180571e-11 1.04471468e-11 -6.20372929e-12] energy per atom = -6.469461556861828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0