element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 14:45:59 -2069.990718 2.6280 BFGS: 1 14:45:59 -2075.468504 1.4383 BFGS: 2 14:45:59 -2077.013238 0.7880 BFGS: 3 14:46:00 -2077.706184 0.4096 BFGS: 4 14:46:00 -2077.774247 0.1685 BFGS: 5 14:46:01 -2077.793419 0.1725 BFGS: 6 14:46:01 -2077.810763 0.1733 BFGS: 7 14:46:02 -2077.822361 0.1838 BFGS: 8 14:46:02 -2077.826856 0.1899 BFGS: 9 14:46:02 -2077.829786 0.1913 BFGS: 10 14:46:02 -2077.836047 0.1887 BFGS: 11 14:46:03 -2077.846885 0.1772 BFGS: 12 14:46:03 -2077.860778 0.1597 BFGS: 13 14:46:03 -2077.863786 0.1478 BFGS: 14 14:46:03 -2077.875175 0.1332 BFGS: 15 14:46:03 -2077.889274 0.1136 BFGS: 16 14:46:03 -2077.902751 0.1078 BFGS: 17 14:46:04 -2077.914330 0.0964 BFGS: 18 14:46:04 -2077.924446 0.0800 BFGS: 19 14:46:04 -2077.931657 0.0595 BFGS: 20 14:46:04 -2077.936085 0.0428 BFGS: 21 14:46:04 -2077.937795 0.0380 BFGS: 22 14:46:05 -2077.938865 0.0284 BFGS: 23 14:46:05 -2077.939825 0.0211 BFGS: 24 14:46:05 -2077.939958 0.0158 BFGS: 25 14:46:05 -2077.940035 0.0115 BFGS: 26 14:46:06 -2077.940226 0.0122 BFGS: 27 14:46:06 -2077.940329 0.0166 BFGS: 28 14:46:06 -2077.940622 0.0218 BFGS: 29 14:46:06 -2077.940744 0.0231 BFGS: 30 14:46:06 -2077.941587 0.0188 BFGS: 31 14:46:07 -2077.942043 0.0197 BFGS: 32 14:46:07 -2077.942174 0.0188 BFGS: 33 14:46:07 -2077.942225 0.0181 BFGS: 34 14:46:07 -2077.942248 0.0174 BFGS: 35 14:46:08 -2077.942250 0.0161 BFGS: 36 14:46:08 -2077.942336 0.0139 BFGS: 37 14:46:08 -2077.942472 0.0105 BFGS: 38 14:46:08 -2077.942609 0.0077 BFGS: 39 14:46:08 -2077.942682 0.0065 BFGS: 40 14:46:09 -2077.942672 0.0071 BFGS: 41 14:46:09 -2077.942707 0.0079 BFGS: 42 14:46:09 -2077.942862 0.0095 BFGS: 43 14:46:09 -2077.943139 0.0169 BFGS: 44 14:46:10 -2077.943511 0.0282 BFGS: 45 14:46:10 -2077.944064 0.0355 BFGS: 46 14:46:10 -2077.944684 0.0392 BFGS: 47 14:46:10 -2077.945509 0.0411 BFGS: 48 14:46:11 -2077.949470 0.0416 BFGS: 49 14:46:11 -2077.950335 0.0415 BFGS: 50 14:46:11 -2077.951092 0.0406 BFGS: 51 14:46:11 -2077.952301 0.0392 BFGS: 52 14:46:12 -2077.953006 0.0374 BFGS: 53 14:46:12 -2077.953896 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Maximum force component: 4.434603037807834e-08 eV/Angstrom Maximum stress component: 3.171710219900326e-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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[2.51407722e-01 1.98786648e-31 7.40980899e-32] [1.00000000e+00 2.51407722e-01 1.00000000e+00] [7.48592278e-01 7.48592278e-01 1.00000000e+00] [9.18074389e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.84741056e-01 3.33333333e-01] [4.15258944e-01 8.19256109e-02 3.33333333e-01] [5.84741056e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.18074389e-01 6.66666667e-01] [8.19256109e-02 4.15258944e-01 6.66666667e-01] [7.48592278e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.48592278e-01 1.00000000e+00] [2.51407722e-01 2.51407722e-01 1.00000000e+00] [4.15258944e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.19256109e-02 3.33333333e-01] [9.18074389e-01 5.84741056e-01 3.33333333e-01] [8.19256109e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.15258944e-01 6.66666667e-01] [5.84741056e-01 9.18074389e-01 6.66666667e-01] [3.60933426e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.60933426e-01 5.00000000e-01] [6.39066574e-01 6.39066574e-01 5.00000000e-01] [2.76000925e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.94266759e-01 8.33333333e-01] [3.05733241e-01 9.72399907e-01 8.33333333e-01] [6.94266759e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.76000925e-02 1.66666667e-01] [9.72399907e-01 3.05733241e-01 1.66666667e-01] [6.39066574e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.39066574e-01 5.00000000e-01] [3.60933426e-01 3.60933426e-01 5.00000000e-01] [3.05733241e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.72399907e-01 8.33333333e-01] [2.76000925e-02 6.94266759e-01 8.33333333e-01] [9.72399907e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 3.05733241e-01 1.66666667e-01] [6.94266759e-01 2.76000925e-02 1.66666667e-01] [7.84827270e-01 2.15172730e-01 4.61752446e-01] [7.84827270e-01 5.69654541e-01 4.61752446e-01] [4.30345459e-01 2.15172730e-01 4.61752446e-01] [2.15172730e-01 7.84827270e-01 5.38247554e-01] [5.69654541e-01 7.84827270e-01 5.38247554e-01] [2.15172730e-01 4.30345459e-01 5.38247554e-01] [4.51493937e-01 5.48506063e-01 7.95085779e-01] [4.51493937e-01 9.02987874e-01 7.95085779e-01] [9.70121259e-02 5.48506063e-01 7.95085779e-01] [8.81839396e-01 1.18160604e-01 8.71580888e-01] [2.36321207e-01 1.18160604e-01 8.71580888e-01] [8.81839396e-01 7.63678793e-01 8.71580888e-01] [1.18160604e-01 8.81839396e-01 1.28419112e-01] [1.18160604e-01 2.36321207e-01 1.28419112e-01] [7.63678793e-01 8.81839396e-01 1.28419112e-01] [5.48506063e-01 4.51493937e-01 2.04914221e-01] [9.02987874e-01 4.51493937e-01 2.04914221e-01] [5.48506063e-01 9.70121259e-02 2.04914221e-01] [8.99404004e-01 1.00595996e-01 1.20676700e-01] [8.99404004e-01 7.98808008e-01 1.20676700e-01] [2.01191992e-01 1.00595996e-01 1.20676700e-01] [1.00595996e-01 8.99404004e-01 8.79323300e-01] [7.98808008e-01 8.99404004e-01 8.79323300e-01] [1.00595996e-01 2.01191992e-01 8.79323300e-01] [5.66070671e-01 4.33929329e-01 4.54010033e-01] [5.66070671e-01 1.32141341e-01 4.54010033e-01] [8.67858659e-01 4.33929329e-01 4.54010033e-01] [7.67262663e-01 2.32737337e-01 2.12656634e-01] [4.65474675e-01 2.32737337e-01 2.12656634e-01] [7.67262663e-01 5.34525325e-01 2.12656634e-01] [2.32737337e-01 7.67262663e-01 7.87343366e-01] [2.32737337e-01 4.65474675e-01 7.87343366e-01] [5.34525325e-01 7.67262663e-01 7.87343366e-01] [4.33929329e-01 5.66070671e-01 5.45989967e-01] [1.32141341e-01 5.66070671e-01 5.45989967e-01] [4.33929329e-01 8.67858659e-01 5.45989967e-01] [6.67287060e-01 5.60456934e-01 4.39867104e-01] [4.39543066e-01 1.06830126e-01 4.39867104e-01] [8.93169874e-01 3.32712940e-01 4.39867104e-01] [5.60456934e-01 6.67287060e-01 5.60132896e-01] [1.06830126e-01 4.39543066e-01 5.60132896e-01] [3.32712940e-01 8.93169874e-01 5.60132896e-01] [3.33953727e-01 8.93790267e-01 7.73200438e-01] [1.06209733e-01 4.40163459e-01 7.73200438e-01] [5.59836541e-01 6.66046273e-01 7.73200438e-01] [2.27123600e-01 6.20393180e-04 8.93466229e-01] [7.73496793e-01 7.72876400e-01 8.93466229e-01] [9.99379607e-01 2.26503207e-01 8.93466229e-01] [6.20393179e-04 2.27123600e-01 1.06533771e-01] [7.72876400e-01 7.73496793e-01 1.06533771e-01] [2.26503207e-01 9.99379607e-01 1.06533771e-01] [8.93790267e-01 3.33953727e-01 2.26799562e-01] [4.40163459e-01 1.06209733e-01 2.26799562e-01] [6.66046273e-01 5.59836541e-01 2.26799562e-01] [3.32712940e-01 4.39543066e-01 5.60132896e-01] [5.60456934e-01 8.93169874e-01 5.60132896e-01] [1.06830126e-01 6.67287060e-01 5.60132896e-01] [4.39543066e-01 3.32712940e-01 4.39867104e-01] [8.93169874e-01 5.60456934e-01 4.39867104e-01] [6.67287060e-01 1.06830126e-01 4.39867104e-01] [9.99379607e-01 7.72876400e-01 8.93466229e-01] [2.27123600e-01 2.26503207e-01 8.93466229e-01] [7.73496793e-01 6.20393180e-04 8.93466229e-01] [1.06209733e-01 6.66046273e-01 7.73200438e-01] [5.59836541e-01 8.93790267e-01 7.73200438e-01] [3.33953727e-01 4.40163459e-01 7.73200438e-01] [6.66046273e-01 1.06209733e-01 2.26799562e-01] [8.93790267e-01 5.59836541e-01 2.26799562e-01] [4.40163459e-01 3.33953727e-01 2.26799562e-01] [7.72876400e-01 9.99379607e-01 1.06533771e-01] [2.26503207e-01 2.27123600e-01 1.06533771e-01] [6.20393179e-04 7.73496793e-01 1.06533771e-01]] cellpar = Cell([[13.845318304103712, -1.54930840033583e-17, -1.1914336656282918e-17], [-6.922659152051855, 11.990397374835501, -4.168855138050183e-17], [-1.2865161179359129e-17, 2.1998435627804704e-15, 14.820425939827864]]) forces = [[ 3.50265869e-09 -7.05335142e-23 -1.30767484e-22] [-1.75132935e-09 3.03339141e-09 -4.35987031e-23] [-1.75132935e-09 -3.03339141e-09 -3.48691691e-22] [ 3.50265869e-09 5.28932765e-23 -8.06383909e-22] [-1.75132935e-09 3.03339141e-09 -1.08980938e-22] [-1.75132935e-09 -3.03339141e-09 2.61542500e-22] [ 3.50265869e-09 -7.05335142e-23 -1.85252679e-22] [-1.75132935e-09 3.03339141e-09 -1.30775016e-22] [-1.75132935e-09 -3.03339141e-09 -3.26897613e-22] [-3.50265869e-09 1.76363182e-23 1.08973405e-22] [ 1.75132935e-09 -3.03339141e-09 4.57686190e-22] [ 1.75132935e-09 3.03339141e-09 -6.10247751e-22] [-3.50265869e-09 -2.11584864e-22 -5.66643020e-22] [ 1.75132935e-09 -3.03339141e-09 4.35987031e-23] [ 1.75132935e-09 3.03339141e-09 3.48691691e-22] [-3.50265869e-09 7.05335142e-23 1.63458601e-22] [ 1.75132935e-09 -3.03339141e-09 5.23068424e-22] [ 1.75132935e-09 3.03339141e-09 -6.75629986e-22] [ 1.71255264e-08 3.87893607e-22 3.05102358e-22] [-8.56276321e-09 1.48311409e-08 1.47058463e-22] [-8.56276321e-09 -1.48311409e-08 -2.61462636e-22] [ 1.71255264e-08 -2.11607948e-22 1.30749732e-22] [-8.56276321e-09 1.48311409e-08 4.35365911e-23] [-8.56276321e-09 -1.48311409e-08 -6.53159323e-23] [ 1.71255264e-08 3.52628809e-22 3.05102358e-22] [-8.56276321e-09 1.48311409e-08 8.71247476e-23] [-8.56276321e-09 -1.48311409e-08 -2.61462636e-22] [-1.71255264e-08 2.11607948e-22 8.71910500e-23] [ 8.56276321e-09 -1.48311409e-08 1.30816035e-22] [ 8.56276321e-09 1.48311409e-08 1.08904089e-22] [-1.71255264e-08 1.05813556e-22 -1.30749732e-22] [ 8.56276321e-09 -1.48311409e-08 -1.03470306e-22] [ 8.56276321e-09 1.48311409e-08 -1.74418928e-22] [-1.71255264e-08 2.11607948e-22 1.30779206e-22] [ 8.56276321e-09 -1.48311409e-08 8.72278783e-23] [ 8.56276321e-09 1.48311409e-08 1.30698167e-22] [ 8.26211059e-09 -4.77013177e-09 -5.77531367e-09] [-1.82887722e-22 9.54026355e-09 -5.77531367e-09] [-8.26211059e-09 -4.77013177e-09 -5.77531367e-09] [-8.26211059e-09 4.77013177e-09 5.77531367e-09] [ 8.26211059e-09 4.77013177e-09 5.77531367e-09] [-2.65712132e-22 -9.54026355e-09 5.77531367e-09] [ 8.26211059e-09 -4.77013177e-09 -5.77531367e-09] [ 5.10021669e-22 9.54026355e-09 -5.77531367e-09] [-8.26211059e-09 -4.77013177e-09 -5.77531367e-09] [-8.26211059e-09 4.77013177e-09 5.77531367e-09] [ 8.26211059e-09 4.77013177e-09 5.77531367e-09] [-6.14218151e-23 -9.54026355e-09 5.77531367e-09] [ 8.26211059e-09 -4.77013177e-09 -5.77531367e-09] [ 4.13798020e-23 9.54026355e-09 -5.77531367e-09] [-8.26211059e-09 -4.77013177e-09 -5.77531367e-09] [-8.26211059e-09 4.77013177e-09 5.77531367e-09] [ 8.26211059e-09 4.77013177e-09 5.77531367e-09] [-2.85754145e-22 -9.54026355e-09 5.77531367e-09] [-7.13368468e-09 4.11863477e-09 4.43460304e-08] [-3.06401166e-22 -8.23726954e-09 4.43460304e-08] [ 7.13368468e-09 4.11863477e-09 4.43460304e-08] [ 7.13368468e-09 -4.11863477e-09 -4.43460304e-08] [-7.13368468e-09 -4.11863477e-09 -4.43460304e-08] [ 3.26151923e-22 8.23726954e-09 -4.43460304e-08] [-7.13368468e-09 4.11863477e-09 4.43460304e-08] [-3.26687848e-22 -8.23726954e-09 4.43460304e-08] [ 7.13368468e-09 4.11863477e-09 4.43460304e-08] [ 7.13368468e-09 -4.11863477e-09 -4.43460304e-08] [-7.13368468e-09 -4.11863477e-09 -4.43460304e-08] [-2.23035938e-22 8.23726954e-09 -4.43460304e-08] [-7.13368468e-09 4.11863477e-09 4.43460304e-08] [-1.02646774e-22 -8.23726954e-09 4.43460304e-08] [ 7.13368468e-09 4.11863477e-09 4.43460304e-08] [ 7.13368468e-09 -4.11863477e-09 -4.43460304e-08] [-7.13368468e-09 -4.11863477e-09 -4.43460304e-08] [ 2.25046210e-22 8.23726954e-09 -4.43460304e-08] [-1.17491178e-09 -5.99780903e-09 1.36566262e-09] [ 5.78171087e-09 1.98140107e-09 1.36566262e-09] [-4.60679910e-09 4.01640796e-09 1.36566262e-09] [-4.60679910e-09 -4.01640796e-09 -1.36566262e-09] [-1.17491178e-09 5.99780903e-09 -1.36566262e-09] [ 5.78171087e-09 -1.98140107e-09 -1.36566262e-09] [-1.17491178e-09 -5.99780903e-09 1.36566262e-09] [ 5.78171087e-09 1.98140107e-09 1.36566262e-09] [-4.60679910e-09 4.01640796e-09 1.36566262e-09] [-4.60679910e-09 -4.01640796e-09 -1.36566262e-09] [-1.17491178e-09 5.99780903e-09 -1.36566262e-09] [ 5.78171087e-09 -1.98140107e-09 -1.36566262e-09] [-1.17491178e-09 -5.99780903e-09 1.36566262e-09] [ 5.78171087e-09 1.98140107e-09 1.36566262e-09] [-4.60679910e-09 4.01640796e-09 1.36566262e-09] [-4.60679910e-09 -4.01640796e-09 -1.36566262e-09] [-1.17491178e-09 5.99780903e-09 -1.36566262e-09] [ 5.78171087e-09 -1.98140107e-09 -1.36566262e-09] [ 1.17491178e-09 5.99780903e-09 -1.36566262e-09] [-5.78171087e-09 -1.98140107e-09 -1.36566262e-09] [ 4.60679910e-09 -4.01640796e-09 -1.36566262e-09] [ 4.60679910e-09 4.01640796e-09 1.36566262e-09] [ 1.17491178e-09 -5.99780903e-09 1.36566262e-09] [-5.78171087e-09 1.98140107e-09 1.36566262e-09] [ 1.17491178e-09 5.99780903e-09 -1.36566262e-09] [-5.78171087e-09 -1.98140107e-09 -1.36566262e-09] [ 4.60679910e-09 -4.01640796e-09 -1.36566262e-09] [ 4.60679910e-09 4.01640796e-09 1.36566262e-09] [ 1.17491178e-09 -5.99780903e-09 1.36566262e-09] [-5.78171087e-09 1.98140107e-09 1.36566262e-09] [ 1.17491178e-09 5.99780903e-09 -1.36566262e-09] [-5.78171087e-09 -1.98140107e-09 -1.36566262e-09] [ 4.60679910e-09 -4.01640796e-09 -1.36566262e-09] [ 4.60679910e-09 4.01640796e-09 1.36566262e-09] [ 1.17491178e-09 -5.99780903e-09 1.36566262e-09] [-5.78171087e-09 1.98140107e-09 1.36566262e-09]] stress = [ 3.17171022e-10 3.17171022e-10 1.94987415e-10 -6.53799578e-25 1.93321859e-26 -6.73800871e-24] energy per atom = -19.240399859457625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0