element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_5_12c_ab5c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', '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', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.7426', '1.002605', '0.71075342', '89.8996', '0.71156954', '0.28756338', '0.25617484', '0.73251933', '0.23106435', '0.23531536', '0.56074042', '0.12381794', '0.76451479', '0.43851711', '0.62485211', '0.93875667', '0.23596385', '0.37578981', '0.060525646', '0.76404866', '0.8756396', '0.082452743', '0.65891552', '0.095317351', '0.91822479', '0.34117668', '0.59537201', '0.34205783', '0.58297604', '0.34701327', '0.65845888', '0.41729957', '0.84606861', '0.232347', '0.74379602', '0.98082004', '0.7676371', '0.25583288', '0.47998259', '0.74384278', '0.2681329', '0.73036111', '0.71153792', '0.50047257', '0.75024911', '0.17378943', '0.79913936', '0.85728546', '0.82678334', '0.20134132', '0.35751208', '0.79986798', '0.3255678', '0.60703473', '0.20053519', '0.6739935', '0.10833149'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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', 'Si'] representative atom coordinates = [[2.4382516e-01 2.3251933e-01 7.6893565e-01] [2.6468464e-01 6.0740420e-02 8.7618206e-01] [7.3548521e-01 9.3851711e-01 3.7514789e-01] [5.6124333e-01 7.3596385e-01 6.2421019e-01] [4.3947435e-01 2.6404866e-01 1.2436040e-01] [4.1754726e-01 1.5891552e-01 9.0468265e-01] [5.8177521e-01 8.4117668e-01 4.0462799e-01] [1.5794217e-01 8.2976040e-02 6.5298673e-01] [8.4154112e-01 9.1729957e-01 1.5393139e-01] [2.6765300e-01 2.4379602e-01 1.9179960e-02] [7.3236290e-01 7.5583288e-01 5.2001741e-01] [7.5615722e-01 7.6813290e-01 2.6963889e-01] [0.0000000e+00 7.1156954e-01 0.0000000e+00] [0.0000000e+00 2.8756338e-01 5.0000000e-01] [7.8846208e-01 4.7257000e-04 2.4975089e-01] [3.2621057e-01 2.9913936e-01 1.4271454e-01] [6.7321666e-01 7.0134132e-01 6.4248792e-01] [7.0013202e-01 8.2556780e-01 3.9296527e-01] [2.9946481e-01 1.7399350e-01 8.9166851e-01]] spacegroup = 5 cell = [[13.7426, 0, 0], [0, 13.7784, 0], [0.017115859954477, 0, 9.767585003845]] ========================================= Step Time Energy fmax BFGS: 0 02:28:37 -524.237948 2.7741 BFGS: 1 02:28:37 -526.820619 1.3412 BFGS: 2 02:28:37 -527.427462 0.3645 BFGS: 3 02:28:38 -527.468632 0.2858 BFGS: 4 02:28:38 -527.514213 0.1975 BFGS: 5 02:28:38 -527.550023 0.2148 BFGS: 6 02:28:38 -527.573606 0.1779 BFGS: 7 02:28:38 -527.601490 0.1851 BFGS: 8 02:28:38 -527.644309 0.2790 BFGS: 9 02:28:38 -527.715491 0.3862 BFGS: 10 02:28:38 -527.795835 0.3760 BFGS: 11 02:28:38 -527.868169 0.3096 BFGS: 12 02:28:38 -527.927808 0.2671 BFGS: 13 02:28:38 -527.978398 0.2845 BFGS: 14 02:28:38 -528.047927 0.3417 BFGS: 15 02:28:38 -528.123401 0.4057 BFGS: 16 02:28:38 -528.200642 0.4227 BFGS: 17 02:28:38 -528.275715 0.4073 BFGS: 18 02:28:38 -528.346083 0.3713 BFGS: 19 02:28:38 -528.410132 0.3227 BFGS: 20 02:28:38 -528.466858 0.3107 BFGS: 21 02:28:38 -528.515561 0.3021 BFGS: 22 02:28:38 -528.555653 0.2893 BFGS: 23 02:28:38 -528.586558 0.2719 BFGS: 24 02:28:38 -528.607771 0.2489 BFGS: 25 02:28:38 -528.618609 0.2270 BFGS: 26 02:28:38 -528.626398 0.2129 BFGS: 27 02:28:38 -528.641280 0.1904 BFGS: 28 02:28:38 -528.649928 0.1942 BFGS: 29 02:28:38 -528.656358 0.1915 BFGS: 30 02:28:38 -528.661708 0.1818 BFGS: 31 02:28:38 -528.669071 0.1611 BFGS: 32 02:28:38 -528.678946 0.1292 BFGS: 33 02:28:38 -528.689317 0.1271 BFGS: 34 02:28:38 -528.699894 0.1059 BFGS: 35 02:28:38 -528.709907 0.0889 BFGS: 36 02:28:38 -528.718191 0.0866 BFGS: 37 02:28:38 -528.723065 0.0864 BFGS: 38 02:28:38 -528.729049 0.0663 BFGS: 39 02:28:38 -528.732870 0.0670 BFGS: 40 02:28:38 -528.735247 0.0686 BFGS: 41 02:28:38 -528.736300 0.0696 BFGS: 42 02:28:38 -528.736899 0.0710 BFGS: 43 02:28:38 -528.737343 0.0724 BFGS: 44 02:28:38 -528.737820 0.0735 BFGS: 45 02:28:38 -528.738474 0.0736 BFGS: 46 02:28:38 -528.739589 0.0719 BFGS: 47 02:28:38 -528.741616 0.0664 BFGS: 48 02:28:38 -528.744697 0.0711 BFGS: 49 02:28:38 -528.747998 0.0691 BFGS: 50 02:28:38 -528.751138 0.0415 BFGS: 51 02:28:38 -528.752596 0.0396 BFGS: 52 02:28:38 -528.753440 0.0467 BFGS: 53 02:28:38 -528.754429 0.0501 BFGS: 54 02:28:38 -528.755680 0.0456 BFGS: 55 02:28:38 -528.757175 0.0466 BFGS: 56 02:28:38 -528.758398 0.0447 BFGS: 57 02:28:38 -528.759226 0.0371 BFGS: 58 02:28:38 -528.759850 0.0294 BFGS: 59 02:28:38 -528.760450 0.0219 BFGS: 60 02:28:38 -528.760930 0.0174 BFGS: 61 02:28:38 -528.761175 0.0133 BFGS: 62 02:28:38 -528.761255 0.0127 BFGS: 63 02:28:38 -528.761287 0.0128 BFGS: 64 02:28:38 -528.761313 0.0129 BFGS: 65 02:28:38 -528.761350 0.0133 BFGS: 66 02:28:38 -528.761405 0.0135 BFGS: 67 02:28:38 -528.761480 0.0137 BFGS: 68 02:28:38 -528.761572 0.0161 BFGS: 69 02:28:38 -528.761701 0.0175 BFGS: 70 02:28:38 -528.761924 0.0183 BFGS: 71 02:28:38 -528.762352 0.0229 BFGS: 72 02:28:38 -528.763093 0.0283 BFGS: 73 02:28:38 -528.764036 0.0295 BFGS: 74 02:28:38 -528.764807 0.0184 BFGS: 75 02:28:38 -528.765118 0.0104 BFGS: 76 02:28:38 -528.765186 0.0079 BFGS: 77 02:28:38 -528.765237 0.0082 BFGS: 78 02:28:38 -528.765305 0.0073 BFGS: 79 02:28:38 -528.765378 0.0074 BFGS: 80 02:28:38 -528.765441 0.0073 BFGS: 81 02:28:39 -528.765483 0.0060 BFGS: 82 02:28:39 -528.765510 0.0056 BFGS: 83 02:28:39 -528.765527 0.0048 BFGS: 84 02:28:39 -528.765538 0.0041 BFGS: 85 02:28:39 -528.765546 0.0022 BFGS: 86 02:28:39 -528.765550 0.0013 BFGS: 87 02:28:39 -528.765552 0.0009 BFGS: 88 02:28:39 -528.765552 0.0009 BFGS: 89 02:28:39 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0.0000 BFGS: 1827 02:29:05 -528.765562 0.0000 BFGS: 1828 02:29:05 -528.765562 0.0000 BFGS: 1829 02:29:05 -528.765562 0.0000 BFGS: 1830 02:29:05 -528.765562 0.0000 BFGS: 1831 02:29:05 -528.765562 0.0000 BFGS: 1832 02:29:05 -528.765562 0.0000 BFGS: 1833 02:29:05 -528.765562 0.0000 BFGS: 1834 02:29:05 -528.765562 0.0000 BFGS: 1835 02:29:05 -528.765562 0.0000 BFGS: 1836 02:29:05 -528.765562 0.0000 BFGS: 1837 02:29:05 -528.765562 0.0000 BFGS: 1838 02:29:05 -528.765562 0.0000 BFGS: 1839 02:29:05 -528.765562 0.0000 BFGS: 1840 02:29:05 -528.765562 0.0000 BFGS: 1841 02:29:05 -528.765562 0.0000 BFGS: 1842 02:29:05 -528.765562 0.0000 BFGS: 1843 02:29:05 -528.765562 0.0000 BFGS: 1844 02:29:05 -528.765562 0.0000 BFGS: 1845 02:29:05 -528.765562 0.0000 BFGS: 1846 02:29:05 -528.765562 0.0000 BFGS: 1847 02:29:05 -528.765562 0.0000 BFGS: 1848 02:29:05 -528.765562 0.0000 BFGS: 1849 02:29:05 -528.765562 0.0000 BFGS: 1850 02:29:05 -528.765562 0.0000 BFGS: 1851 02:29:05 -528.765562 0.0000 Minimization converged after 1851 steps. Maximum force component: 3.515299717982144e-10 eV/Angstrom Maximum stress component: 3.2269432061035436e-10 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 = [[2.50000000e-01 2.29579657e-01 7.50000000e-01] [7.50000000e-01 2.29579657e-01 2.50000000e-01] [7.50000000e-01 7.29579657e-01 7.50000000e-01] [2.50000000e-01 7.29579657e-01 2.50000000e-01] [3.02289829e-01 7.27101706e-02 8.54579658e-01] [6.97710171e-01 7.27101706e-02 1.45420342e-01] [8.02289829e-01 5.72710171e-01 8.54579658e-01] [1.97710171e-01 5.72710171e-01 1.45420342e-01] [6.97710171e-01 9.27289828e-01 3.54579658e-01] [3.02289829e-01 9.27289828e-01 6.45420342e-01] [1.97710171e-01 4.27289828e-01 3.54579658e-01] [8.02289829e-01 4.27289828e-01 6.45420342e-01] [5.72710171e-01 6.97710170e-01 6.04579658e-01] [4.27289829e-01 6.97710170e-01 3.95420342e-01] [7.27101710e-02 1.97710170e-01 6.04579658e-01] [9.27289829e-01 1.97710170e-01 3.95420342e-01] [4.27289829e-01 3.02289828e-01 1.04579658e-01] [5.72710171e-01 3.02289828e-01 8.95420342e-01] [9.27289829e-01 8.02289828e-01 1.04579658e-01] [7.27101712e-02 8.02289828e-01 8.95420342e-01] [4.27289829e-01 1.97710170e-01 8.95420342e-01] [5.72710171e-01 1.97710170e-01 1.04579658e-01] [9.27289829e-01 6.97710170e-01 8.95420342e-01] [7.27101710e-02 6.97710170e-01 1.04579658e-01] [5.72710171e-01 8.02289828e-01 3.95420342e-01] [4.27289829e-01 8.02289828e-01 6.04579658e-01] [7.27101712e-02 3.02289828e-01 3.95420342e-01] [9.27289829e-01 3.02289828e-01 6.04579658e-01] [1.97710171e-01 7.27101706e-02 6.45420342e-01] [8.02289829e-01 7.27101706e-02 3.54579658e-01] [6.97710171e-01 5.72710171e-01 6.45420342e-01] [3.02289829e-01 5.72710171e-01 3.54579658e-01] [8.02289829e-01 9.27289828e-01 1.45420342e-01] [1.97710171e-01 9.27289828e-01 8.54579658e-01] [3.02289829e-01 4.27289828e-01 1.45420342e-01] [6.97710171e-01 4.27289828e-01 8.54579658e-01] [2.70420342e-01 2.50000000e-01 1.00000000e+00] [7.29579658e-01 2.50000000e-01 1.04447340e-10] [7.70420342e-01 7.50000000e-01 1.00000000e+00] [2.29579658e-01 7.50000000e-01 1.04450226e-10] [7.29579658e-01 7.50000000e-01 5.00000000e-01] [2.70420342e-01 7.50000000e-01 5.00000000e-01] [2.29579658e-01 2.50000000e-01 5.00000000e-01] [7.70420342e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.70420342e-01 2.50000000e-01] [2.50000000e-01 7.70420342e-01 7.50000000e-01] [2.50000000e-01 2.70420342e-01 2.50000000e-01] [7.50000000e-01 2.70420342e-01 7.50000000e-01] [0.00000000e+00 7.49999999e-01 9.09312199e-17] [5.00000000e-01 2.49999999e-01 8.95557468e-17] [1.10825628e-17 2.49999999e-01 5.00000000e-01] [5.00000000e-01 7.49999999e-01 5.00000000e-01] [7.50000000e-01 9.99999999e-01 2.50000000e-01] [2.50000000e-01 9.99999999e-01 7.50000000e-01] [2.50000000e-01 4.99999999e-01 2.50000000e-01] [7.50000000e-01 4.99999999e-01 7.50000000e-01] [3.12500000e-01 3.12499999e-01 1.25000000e-01] [6.87500000e-01 3.12499999e-01 8.75000000e-01] [8.12500000e-01 8.12499999e-01 1.25000000e-01] [1.87500000e-01 8.12499999e-01 8.75000000e-01] [6.87500000e-01 6.87500000e-01 6.25000000e-01] [3.12500000e-01 6.87500000e-01 3.75000000e-01] [1.87500000e-01 1.87500000e-01 6.25000000e-01] [8.12500000e-01 1.87500000e-01 3.75000000e-01] [6.87500000e-01 8.12499999e-01 3.75000000e-01] [3.12500000e-01 8.12499999e-01 6.25000000e-01] [1.87500000e-01 3.12499999e-01 3.75000000e-01] [8.12500000e-01 3.12499999e-01 6.25000000e-01] [3.12500000e-01 1.87500000e-01 8.75000000e-01] [6.87500000e-01 1.87500000e-01 1.25000000e-01] [8.12500000e-01 6.87500000e-01 8.75000000e-01] [1.87500000e-01 6.87500000e-01 1.25000000e-01]] cellpar = Cell([[13.929720844247804, 6.350361681422391e-20, -0.012293043329714167], [5.3535464309801104e-20, 13.929726250604908, -3.2728732524543587e-17], [0.008692515010906834, -2.3523008732250776e-17, 9.849800062547104]]) forces = [[-3.89765748e-11 -1.30768746e-10 -1.36989255e-12] [ 3.89765748e-11 -1.30768746e-10 1.36989255e-12] [-3.89765748e-11 -1.30768746e-10 -1.36989255e-12] [ 3.89765748e-11 -1.30768746e-10 1.36989255e-12] [-1.54774870e-10 -3.74142384e-11 2.69535436e-10] [ 1.54774870e-10 -3.74142384e-11 -2.69535436e-10] [-1.54774870e-10 -3.74142384e-11 2.69535436e-10] [ 1.54774870e-10 -3.74142384e-11 -2.69535436e-10] [ 1.06072511e-10 -1.18985436e-10 -7.25894301e-11] [-1.06072511e-10 -1.18985436e-10 7.25894301e-11] [ 1.06072511e-10 -1.18985436e-10 -7.25894301e-11] [-1.06072511e-10 -1.18985436e-10 7.25894301e-11] [ 8.17947758e-11 9.49390427e-11 -1.42496959e-10] [-8.17947758e-11 9.49390427e-11 1.42496959e-10] [ 8.17947758e-11 9.49390427e-11 -1.42496959e-10] [-8.17947758e-11 9.49390427e-11 1.42496959e-10] [ 1.21109054e-10 3.38114696e-10 -3.51673319e-11] [-1.21109054e-10 3.38114696e-10 3.51673319e-11] [ 1.21109054e-10 3.38114696e-10 -3.51673319e-11] [-1.21109054e-10 3.38114696e-10 3.51673319e-11] [-8.81827468e-11 8.38853501e-11 1.38571231e-10] [ 8.81827468e-11 8.38853501e-11 -1.38571231e-10] [-8.81827468e-11 8.38853501e-11 1.38571231e-10] [ 8.81827468e-11 8.38853501e-11 -1.38571231e-10] [-1.08724227e-10 2.95953753e-10 6.43601192e-11] [ 1.08724227e-10 2.95953753e-10 -6.43601192e-11] [-1.08724227e-10 2.95953753e-10 6.43601192e-11] [ 1.08724227e-10 2.95953753e-10 -6.43601192e-11] [ 1.28525160e-10 -2.29823383e-11 -2.79280958e-10] [-1.28525160e-10 -2.29823383e-11 2.79280958e-10] [ 1.28525160e-10 -2.29823383e-11 -2.79280958e-10] [-1.28525160e-10 -2.29823383e-11 2.79280958e-10] [-8.53215276e-11 -9.89907184e-11 9.30616321e-11] [ 8.53215276e-11 -9.89907184e-11 -9.30616321e-11] [-8.53215276e-11 -9.89907184e-11 9.30616321e-11] [ 8.53215276e-11 -9.89907184e-11 -9.30616321e-11] [-8.76172171e-11 -2.80142784e-10 1.62500641e-10] [ 8.76172171e-11 -2.80142784e-10 -1.62500641e-10] [-8.76172171e-11 -2.80142784e-10 1.62500641e-10] [ 8.76172171e-11 -2.80142784e-10 -1.62500641e-10] [ 1.38976183e-10 -2.48269242e-10 -1.45980388e-10] [-1.38976183e-10 -2.48269242e-10 1.45980388e-10] [ 1.38976183e-10 -2.48269242e-10 -1.45980388e-10] [-1.38976183e-10 -2.48269242e-10 1.45980388e-10] [-3.63354761e-11 1.30694585e-10 2.68955260e-12] [ 3.63354761e-11 1.30694585e-10 -2.68955260e-12] [-3.63354761e-11 1.30694585e-10 2.68955260e-12] [ 3.63354761e-11 1.30694585e-10 -2.68955260e-12] [ 1.35101867e-30 3.51529972e-10 -8.25940885e-28] [ 1.35101867e-30 3.51529972e-10 -8.25940885e-28] [ 1.31720590e-30 3.42732015e-10 -8.05269553e-28] [ 1.31720590e-30 3.42732015e-10 -8.05269553e-28] [ 1.80053167e-11 -8.65222199e-11 1.44877919e-11] [-1.80053167e-11 -8.65222199e-11 -1.44877919e-11] [ 1.80053167e-11 -8.65222199e-11 1.44877919e-11] [-1.80053167e-11 -8.65222199e-11 -1.44877919e-11] [-1.45840342e-11 1.76808568e-12 8.82826297e-11] [ 1.45840342e-11 1.76808568e-12 -8.82826297e-11] [-1.45840342e-11 1.76808568e-12 8.82826297e-11] [ 1.45840342e-11 1.76808568e-12 -8.82826297e-11] [ 1.32146445e-10 -1.19202176e-10 -2.36429206e-10] [-1.32146445e-10 -1.19202176e-10 2.36429206e-10] [ 1.32146445e-10 -1.19202176e-10 -2.36429206e-10] [-1.32146445e-10 -1.19202176e-10 2.36429206e-10] [-1.01841246e-11 -2.58472133e-11 -5.27232405e-11] [ 1.01841246e-11 -2.58472133e-11 5.27232405e-11] [-1.01841246e-11 -2.58472133e-11 -5.27232405e-11] [ 1.01841246e-11 -2.58472133e-11 5.27232405e-11] [-1.43701091e-10 -1.23361987e-10 1.89038416e-10] [ 1.43701091e-10 -1.23361987e-10 -1.89038416e-10] [-1.43701091e-10 -1.23361987e-10 1.89038416e-10] [ 1.43701091e-10 -1.23361987e-10 -1.89038416e-10]] stress = [ 2.00003773e-10 -1.97039006e-10 -3.10634009e-12 -1.23986972e-30 3.22694321e-10 -1.52511520e-30] energy per atom = -7.343966132675129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC72_5_12c_ab5c, while relaxed is A2B_cI36_214_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.