element(s):
['O', 'Si']
AFLOW prototype label:
A2B_mP12_4_4a_2a
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2306', '1.6197377', '0.99137766', '60.8125', '0.33360293', '0.24919048', '0.33280637', '0.52288072', '0.97272721', '0.064105141', '0.021899298', '0.98999827', '0.56484657', '0.52072699', '0.034510076', '0.56501465', '0.34868982', '0.061711359', '0.37970523', '0.31750856', '0.4367626', '0.28690918']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si']
representative atom coordinates = [[0.66719363 0.24919048 0.33360293]
[0.93589486 0.97272721 0.52288072]
[0.43515343 0.98999827 0.0218993 ]
[0.43498535 0.03451008 0.52072699]
[0.62029477 0.06171136 0.34868982]
[0.71309082 0.4367626 0.31750856]]
spacegroup = 4
cell = [[5.1855, 0, 0], [0, 8.4722, 0], [-2.5508025461603, 0, 4.5664628248243]]
=========================================
Step Time Energy fmax
BFGS: 0 13:57:58 -18.246154 0.171494
BFGS: 1 13:57:58 -18.249280 0.148717
BFGS: 2 13:57:58 -18.268474 0.245303
BFGS: 3 13:57:58 -18.271827 0.224305
BFGS: 4 13:57:58 -18.298303 0.170983
BFGS: 5 13:57:58 -18.305158 0.293417
BFGS: 6 13:57:58 -18.312367 0.354899
BFGS: 7 13:57:58 -18.328409 0.406598
BFGS: 8 13:57:58 -18.345636 0.414934
BFGS: 9 13:57:58 -18.364284 0.391567
BFGS: 10 13:57:58 -18.383514 0.347050
BFGS: 11 13:57:58 -18.402250 0.289464
BFGS: 12 13:57:58 -18.419373 0.277643
BFGS: 13 13:57:58 -18.433995 0.296893
BFGS: 14 13:57:58 -18.446852 0.306294
BFGS: 15 13:57:58 -18.459361 0.300761
BFGS: 16 13:57:58 -18.473089 0.270472
BFGS: 17 13:57:58 -18.486823 0.206355
BFGS: 18 13:57:58 -18.496656 0.216632
BFGS: 19 13:57:58 -18.506640 0.281795
BFGS: 20 13:57:58 -18.518476 0.291058
BFGS: 21 13:57:58 -18.532184 0.256999
BFGS: 22 13:57:58 -18.544237 0.265598
BFGS: 23 13:57:58 -18.551985 0.209165
BFGS: 24 13:57:58 -18.556753 0.144692
BFGS: 25 13:57:58 -18.560598 0.122611
BFGS: 26 13:57:58 -18.564754 0.119625
BFGS: 27 13:57:58 -18.567479 0.115346
BFGS: 28 13:57:58 -18.569205 0.095037
BFGS: 29 13:57:58 -18.571021 0.108574
BFGS: 30 13:57:58 -18.573899 0.113843
BFGS: 31 13:57:58 -18.578521 0.156483
BFGS: 32 13:57:58 -18.584625 0.197273
BFGS: 33 13:57:58 -18.590761 0.175719
BFGS: 34 13:57:58 -18.595467 0.137171
BFGS: 35 13:57:58 -18.598614 0.118031
BFGS: 36 13:57:58 -18.601168 0.100061
BFGS: 37 13:57:58 -18.603215 0.110198
BFGS: 38 13:57:58 -18.605086 0.096076
BFGS: 39 13:57:58 -18.607091 0.116182
BFGS: 40 13:57:58 -18.609184 0.099502
BFGS: 41 13:57:58 -18.610811 0.060497
BFGS: 42 13:57:58 -18.611655 0.051089
BFGS: 43 13:57:58 -18.612183 0.054783
BFGS: 44 13:57:58 -18.612928 0.057072
BFGS: 45 13:57:58 -18.614022 0.056979
BFGS: 46 13:57:58 -18.615094 0.069428
BFGS: 47 13:57:58 -18.615957 0.072636
BFGS: 48 13:57:58 -18.616888 0.067996
BFGS: 49 13:57:58 -18.618204 0.067906
BFGS: 50 13:57:58 -18.619811 0.069106
BFGS: 51 13:57:58 -18.621195 0.067130
BFGS: 52 13:57:58 -18.621956 0.059741
BFGS: 53 13:57:58 -18.622429 0.050537
BFGS: 54 13:57:58 -18.623078 0.047146
BFGS: 55 13:57:58 -18.623936 0.055194
BFGS: 56 13:57:58 -18.624794 0.071123
BFGS: 57 13:57:58 -18.625510 0.070793
BFGS: 58 13:57:58 -18.626151 0.055031
BFGS: 59 13:57:58 -18.626751 0.049364
BFGS: 60 13:57:58 -18.627263 0.045253
BFGS: 61 13:57:58 -18.627608 0.035414
BFGS: 62 13:57:58 -18.627791 0.028352
BFGS: 63 13:57:58 -18.627906 0.017389
BFGS: 64 13:57:58 -18.627976 0.017922
BFGS: 65 13:57:58 -18.628017 0.018606
BFGS: 66 13:57:58 -18.628065 0.019023
BFGS: 67 13:57:58 -18.628160 0.026765
BFGS: 68 13:57:58 -18.628344 0.035980
BFGS: 69 13:57:58 -18.628631 0.039233
BFGS: 70 13:57:58 -18.628941 0.030770
BFGS: 71 13:57:58 -18.629172 0.035602
BFGS: 72 13:57:58 -18.629347 0.035922
BFGS: 73 13:57:58 -18.629513 0.028721
BFGS: 74 13:57:58 -18.629654 0.015481
BFGS: 75 13:57:58 -18.629719 0.008117
BFGS: 76 13:57:58 -18.629736 0.008880
BFGS: 77 13:57:58 -18.629747 0.009277
BFGS: 78 13:57:58 -18.629771 0.009941
BFGS: 79 13:57:58 -18.629821 0.016179
BFGS: 80 13:57:58 -18.629915 0.022674
BFGS: 81 13:57:58 -18.630050 0.027547
BFGS: 82 13:57:58 -18.630195 0.028592
BFGS: 83 13:57:58 -18.630322 0.020678
BFGS: 84 13:57:58 -18.630412 0.017274
BFGS: 85 13:57:58 -18.630478 0.014514
BFGS: 86 13:57:58 -18.630517 0.014964
BFGS: 87 13:57:58 -18.630538 0.013731
BFGS: 88 13:57:58 -18.630559 0.012613
BFGS: 89 13:57:58 -18.630592 0.013440
BFGS: 90 13:57:58 -18.630640 0.018014
BFGS: 91 13:57:58 -18.630696 0.022087
BFGS: 92 13:57:58 -18.630743 0.019683
BFGS: 93 13:57:58 -18.630774 0.011990
BFGS: 94 13:57:58 -18.630790 0.004869
BFGS: 95 13:57:58 -18.630794 0.001845
BFGS: 96 13:57:58 -18.630795 0.002001
BFGS: 97 13:57:58 -18.630796 0.002002
BFGS: 98 13:57:58 -18.630796 0.002002
BFGS: 99 13:57:58 -18.630797 0.001920
BFGS: 100 13:57:58 -18.630798 0.002035
BFGS: 101 13:57:58 -18.630801 0.002480
BFGS: 102 13:57:59 -18.630804 0.001777
BFGS: 103 13:57:59 -18.630805 0.000541
BFGS: 104 13:57:59 -18.630805 0.000040
BFGS: 105 13:57:59 -18.630805 0.000039
BFGS: 106 13:57:59 -18.630805 0.000020
BFGS: 107 13:57:59 -18.630805 0.000003
BFGS: 108 13:57:59 -18.630805 0.000000
BFGS: 109 13:57:59 -18.630805 0.000000
BFGS: 110 13:57:59 -18.630805 0.000000
BFGS: 111 13:57:59 -18.630805 0.000000
Minimization converged after 111 steps.
Maximum force component: 2.2838309269783814e-09 eV/Angstrom
Maximum stress component: 7.042063646553377e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[6.42905112e-01 2.49149999e-01 2.85810224e-01]
[3.57094888e-01 7.49149999e-01 7.14189776e-01]
[8.73766207e-01 9.50924285e-01 4.35046178e-01]
[1.26233793e-01 4.50924285e-01 5.64953822e-01]
[2.99028385e-01 9.99149999e-01 1.97128168e-10]
[7.00971615e-01 4.99149999e-01 1.00000000e+00]
[4.38720029e-01 4.73757135e-02 5.64953822e-01]
[5.61279971e-01 5.47375713e-01 4.35046178e-01]
[5.64753018e-01 6.18937894e-02 3.25195183e-01]
[4.35246982e-01 5.61893789e-01 6.74804817e-01]
[7.60442165e-01 4.36406209e-01 3.25195183e-01]
[2.39557835e-01 9.36406209e-01 6.74804817e-01]]
cellpar = Cell([[4.846403179894477, -1.0380329677117874e-18, -0.023045421337399778], [-1.9830978154755428e-18, 8.110960236806767, 3.7196878916368596e-17], [-2.4023442122156653, 2.1052831603162365e-17, 4.397784841674068]])
forces = [[ 2.70251483e-10 7.53257966e-10 9.20392076e-10]
[-2.70251483e-10 7.53257966e-10 -9.20392076e-10]
[-2.28383093e-09 1.47758006e-09 -2.05084911e-09]
[ 2.28383093e-09 1.47758006e-09 2.05084911e-09]
[ 1.83725359e-09 7.75961660e-10 1.43835256e-09]
[-1.83725359e-09 7.75961660e-10 -1.43835256e-09]
[ 6.37837216e-10 -6.51152784e-10 3.79090238e-10]
[-6.37837216e-10 -6.51152784e-10 -3.79090238e-10]
[-1.43483273e-09 -5.77785698e-10 -1.98334256e-10]
[ 1.43483273e-09 -5.77785698e-10 1.98334256e-10]
[-3.22567389e-10 -1.77786164e-09 -5.39625877e-10]
[ 3.22567389e-10 -1.77786164e-09 5.39625877e-10]]
stress = [ 3.77759406e-11 7.04206365e-11 4.95672077e-11 5.31781601e-27
-6.94043765e-13 -1.08669263e-28]
energy per atom = -1.5525670868929147
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_oC24_20_abc_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.