element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_ab3c_2c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9086', '1.1172017', '0.98455548', '77.5773', '0.010641679', '0.53360505', '0.60744634', '0.31325195', '0.6755573', '0.64374429', '0.65354344', '0.64086801', '0.21786432', '0.017112973', '0.27397605', '0.0079509819', '0.99712168', '0.7624509', '0.31369043', '0.13088159', '0.4325114'] Parameter values for parameter set 1: ['7.0564', '1.1713622', '0.96143926', '63.6435', '0.057988248', '0.78805242', '0.79734722', '0.078012218', '0.44051735', '0.42118786', '0.057064074', '0.79602423', '0.30396283', '0.30104058', '0.23891328', '0.20477451', '0.99884839', '0.78050211', '0.39343957', '0.1821394', '0.36887475'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.01064168 0. ] [0. 0.53360505 0.5 ] [0.39255366 0.31325195 0.3244427 ] [0.35625571 0.65354344 0.35913199] [0.78213568 0.01711297 0.72602395] [0.99204902 0.99712168 0.2375491 ] [0.68630957 0.13088159 0.5674886 ]] spacegroup = 5 cell = [[6.9086, 0, 0], [0, 7.7183, 0], [1.4632400856022, 0, 6.6426479706429]] ========================================= Step Time Energy fmax BFGS: 0 14:48:05 -35.387515 1.286168 BFGS: 1 14:48:05 -35.596777 1.114120 BFGS: 2 14:48:05 -35.952393 0.600441 BFGS: 3 14:48:05 -36.049628 0.351170 BFGS: 4 14:48:05 -36.063533 0.293869 BFGS: 5 14:48:05 -36.104382 0.179897 BFGS: 6 14:48:05 -36.108960 0.169580 BFGS: 7 14:48:06 -36.138729 0.205565 BFGS: 8 14:48:06 -36.147516 0.220183 BFGS: 9 14:48:06 -36.168469 0.277328 BFGS: 10 14:48:06 -36.188393 0.319243 BFGS: 11 14:48:07 -36.215349 0.295435 BFGS: 12 14:48:07 -36.230707 0.175700 BFGS: 13 14:48:07 -36.235963 0.098318 BFGS: 14 14:48:07 -36.237922 0.093798 BFGS: 15 14:48:07 -36.240959 0.072817 BFGS: 16 14:48:07 -36.243059 0.076698 BFGS: 17 14:48:07 -36.244306 0.081529 BFGS: 18 14:48:07 -36.245131 0.084501 BFGS: 19 14:48:07 -36.246219 0.086386 BFGS: 20 14:48:07 -36.247536 0.085891 BFGS: 21 14:48:07 -36.248789 0.082650 BFGS: 22 14:48:07 -36.249905 0.078037 BFGS: 23 14:48:07 -36.251188 0.072692 BFGS: 24 14:48:07 -36.252911 0.079864 BFGS: 25 14:48:07 -36.255011 0.069877 BFGS: 26 14:48:07 -36.257083 0.071645 BFGS: 27 14:48:07 -36.259057 0.074890 BFGS: 28 14:48:07 -36.261368 0.103786 BFGS: 29 14:48:08 -36.264060 0.111876 BFGS: 30 14:48:08 -36.266317 0.079122 BFGS: 31 14:48:08 -36.267757 0.062564 BFGS: 32 14:48:08 -36.268903 0.056507 BFGS: 33 14:48:08 -36.270072 0.046077 BFGS: 34 14:48:08 -36.270968 0.039200 BFGS: 35 14:48:08 -36.271507 0.038388 BFGS: 36 14:48:09 -36.271861 0.037984 BFGS: 37 14:48:09 -36.272201 0.037940 BFGS: 38 14:48:09 -36.272522 0.038576 BFGS: 39 14:48:09 -36.272748 0.038905 BFGS: 40 14:48:09 -36.272929 0.038985 BFGS: 41 14:48:09 -36.273206 0.037805 BFGS: 42 14:48:09 -36.273737 0.040728 BFGS: 43 14:48:09 -36.274594 0.044336 BFGS: 44 14:48:09 -36.275527 0.047579 BFGS: 45 14:48:09 -36.276155 0.043578 BFGS: 46 14:48:09 -36.276534 0.043001 BFGS: 47 14:48:09 -36.276913 0.037058 BFGS: 48 14:48:10 -36.277393 0.031783 BFGS: 49 14:48:10 -36.277860 0.028791 BFGS: 50 14:48:10 -36.278203 0.027911 BFGS: 51 14:48:10 -36.278452 0.023833 BFGS: 52 14:48:10 -36.278658 0.020516 BFGS: 53 14:48:11 -36.278790 0.012843 BFGS: 54 14:48:11 -36.278846 0.011748 BFGS: 55 14:48:11 -36.278875 0.011495 BFGS: 56 14:48:11 -36.278907 0.011089 BFGS: 57 14:48:11 -36.278949 0.010783 BFGS: 58 14:48:11 -36.278996 0.011058 BFGS: 59 14:48:12 -36.279045 0.011590 BFGS: 60 14:48:12 -36.279094 0.009829 BFGS: 61 14:48:13 -36.279133 0.007717 BFGS: 62 14:48:13 -36.279150 0.004442 BFGS: 63 14:48:13 -36.279155 0.003085 BFGS: 64 14:48:13 -36.279156 0.002391 BFGS: 65 14:48:13 -36.279159 0.002370 BFGS: 66 14:48:13 -36.279163 0.002553 BFGS: 67 14:48:13 -36.279166 0.002054 BFGS: 68 14:48:13 -36.279168 0.001380 BFGS: 69 14:48:14 -36.279169 0.001349 BFGS: 70 14:48:14 -36.279169 0.001363 BFGS: 71 14:48:14 -36.279170 0.001378 BFGS: 72 14:48:14 -36.279170 0.001389 BFGS: 73 14:48:14 -36.279170 0.001390 BFGS: 74 14:48:14 -36.279171 0.001381 BFGS: 75 14:48:14 -36.279171 0.001359 BFGS: 76 14:48:14 -36.279171 0.001498 BFGS: 77 14:48:14 -36.279173 0.002051 BFGS: 78 14:48:14 -36.279175 0.002302 BFGS: 79 14:48:14 -36.279177 0.001765 BFGS: 80 14:48:15 -36.279178 0.000957 BFGS: 81 14:48:15 -36.279178 0.000546 BFGS: 82 14:48:15 -36.279178 0.000318 BFGS: 83 14:48:15 -36.279178 0.000126 BFGS: 84 14:48:15 -36.279178 0.000086 BFGS: 85 14:48:15 -36.279178 0.000083 BFGS: 86 14:48:15 -36.279178 0.000082 BFGS: 87 14:48:15 -36.279178 0.000081 BFGS: 88 14:48:15 -36.279178 0.000082 BFGS: 89 14:48:15 -36.279178 0.000085 BFGS: 90 14:48:16 -36.279178 0.000133 BFGS: 91 14:48:16 -36.279178 0.000186 BFGS: 92 14:48:16 -36.279178 0.000199 BFGS: 93 14:48:16 -36.279178 0.000127 BFGS: 94 14:48:16 -36.279178 0.000036 BFGS: 95 14:48:16 -36.279178 0.000003 BFGS: 96 14:48:16 -36.279178 0.000000 BFGS: 97 14:48:16 -36.279178 0.000000 BFGS: 98 14:48:16 -36.279178 0.000000 Minimization converged after 98 steps. Maximum force component: 8.360745348863111e-10 eV/Angstrom Maximum stress component: 1.3208489207389113e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.15005449e-02 1.46411587e-35] [5.00000000e-01 5.51500545e-01 2.63751668e-19] [9.49505953e-21 5.52748106e-01 5.00000000e-01] [5.00000000e-01 5.27481064e-02 5.00000000e-01] [3.84992615e-01 3.07130062e-01 2.87311786e-01] [6.15007385e-01 3.07130062e-01 7.12688214e-01] [8.84992615e-01 8.07130062e-01 2.87311786e-01] [1.15007385e-01 8.07130062e-01 7.12688214e-01] [3.52137345e-01 6.39682266e-01 3.75245552e-01] [6.47862655e-01 6.39682266e-01 6.24754448e-01] [8.52137345e-01 1.39682266e-01 3.75245552e-01] [1.47862655e-01 1.39682266e-01 6.24754448e-01] [7.95782960e-01 7.68796190e-03 7.18658513e-01] [2.04217040e-01 7.68796190e-03 2.81341487e-01] [2.95782960e-01 5.07687962e-01 7.18658513e-01] [7.04217040e-01 5.07687962e-01 2.81341487e-01] [9.90122318e-01 9.99915418e-01 2.30389529e-01] [9.87768229e-03 9.99915418e-01 7.69610471e-01] [4.90122318e-01 4.99915418e-01 2.30389529e-01] [5.09877682e-01 4.99915418e-01 7.69610471e-01] [6.84653317e-01 1.27494963e-01 5.79005559e-01] [3.15346683e-01 1.27494963e-01 4.20994441e-01] [1.84653317e-01 6.27494963e-01 5.79005559e-01] [8.15346683e-01 6.27494963e-01 4.20994441e-01]] cellpar = Cell([[6.96098756874192, -8.619108548500237e-20, -0.015748547113756704], [-1.1957524697927448e-19, 7.501014490166939, -6.738468759998238e-18], [1.4592123476156431, -5.771094245450697e-18, 6.573807695102929]]) forces = [[-4.54986321e-30 2.85415173e-10 -2.56400148e-28] [-4.54986321e-30 2.85415173e-10 -2.56400148e-28] [ 6.73916980e-31 -4.22751461e-11 3.79774964e-29] [ 6.73916980e-31 -4.22751461e-11 3.79774964e-29] [-7.85307137e-11 -2.11517815e-10 2.40508436e-10] [ 7.85307137e-11 -2.11517815e-10 -2.40508436e-10] [-7.85307137e-11 -2.11517815e-10 2.40508436e-10] [ 7.85307137e-11 -2.11517815e-10 -2.40508436e-10] [ 8.36074535e-10 -2.31256125e-11 -2.20881016e-10] [-8.36074535e-10 -2.31256125e-11 2.20881016e-10] [ 8.36074535e-10 -2.31256125e-11 -2.20881016e-10] [-8.36074535e-10 -2.31256125e-11 2.20881016e-10] [-4.03869525e-11 3.12242586e-10 -5.77834459e-10] [ 4.03869525e-11 3.12242586e-10 5.77834459e-10] [-4.03869525e-11 3.12242586e-10 -5.77834459e-10] [ 4.03869525e-11 3.12242586e-10 5.77834459e-10] [-5.61445245e-10 6.44545962e-12 -3.57928490e-10] [ 5.61445245e-10 6.44545962e-12 3.57928490e-10] [-5.61445245e-10 6.44545962e-12 -3.57928490e-10] [ 5.61445245e-10 6.44545962e-12 3.57928490e-10] [-3.07625539e-10 -2.05614830e-10 4.20774944e-10] [ 3.07625539e-10 -2.05614830e-10 -4.20774944e-10] [-3.07625539e-10 -2.05614830e-10 4.20774944e-10] [ 3.07625539e-10 -2.05614830e-10 -4.20774944e-10]] stress = [ 1.32084892e-11 4.98342213e-12 -1.21152242e-11 6.69738335e-33 9.19367768e-13 1.21670740e-31] energy per atom = -1.5116324345902765 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.05798825 0. ] [0. 0.78805242 0.5 ] [0.20265278 0.07801222 0.55948265] [0.57881214 0.05706407 0.20397577] [0.69603717 0.30104058 0.76108672] [0.79522549 0.99884839 0.21949789] [0.60656043 0.1821394 0.63112525]] spacegroup = 5 cell = [[7.0564, 0, 0], [0, 8.2656, 0], [3.0119239771333, 0, 6.0790657543713]] ========================================= Step Time Energy fmax BFGS: 0 14:48:21 -34.869662 2.124542 BFGS: 1 14:48:21 -35.473028 1.522194 BFGS: 2 14:48:21 -35.957472 0.722972 BFGS: 3 14:48:21 -36.027781 0.440036 BFGS: 4 14:48:21 -36.057119 0.393345 BFGS: 5 14:48:21 -36.085433 0.193574 BFGS: 6 14:48:21 -36.094257 0.170888 BFGS: 7 14:48:21 -36.099069 0.154578 BFGS: 8 14:48:21 -36.102471 0.104507 BFGS: 9 14:48:21 -36.104743 0.078167 BFGS: 10 14:48:21 -36.105658 0.053138 BFGS: 11 14:48:21 -36.106311 0.041431 BFGS: 12 14:48:21 -36.106756 0.026764 BFGS: 13 14:48:21 -36.106995 0.026661 BFGS: 14 14:48:21 -36.107184 0.026764 BFGS: 15 14:48:21 -36.107441 0.030985 BFGS: 16 14:48:21 -36.107772 0.034438 BFGS: 17 14:48:21 -36.108088 0.027483 BFGS: 18 14:48:21 -36.108331 0.027607 BFGS: 19 14:48:21 -36.108550 0.028194 BFGS: 20 14:48:21 -36.108801 0.029482 BFGS: 21 14:48:21 -36.109048 0.029970 BFGS: 22 14:48:21 -36.109255 0.030530 BFGS: 23 14:48:21 -36.109475 0.030574 BFGS: 24 14:48:21 -36.109826 0.038978 BFGS: 25 14:48:21 -36.110412 0.059138 BFGS: 26 14:48:21 -36.111206 0.061480 BFGS: 27 14:48:21 -36.111956 0.050640 BFGS: 28 14:48:21 -36.112541 0.049801 BFGS: 29 14:48:21 -36.113111 0.043578 BFGS: 30 14:48:21 -36.113849 0.058212 BFGS: 31 14:48:21 -36.114731 0.058626 BFGS: 32 14:48:21 -36.115555 0.052630 BFGS: 33 14:48:21 -36.116271 0.054540 BFGS: 34 14:48:21 -36.116958 0.045351 BFGS: 35 14:48:22 -36.117623 0.052246 BFGS: 36 14:48:22 -36.118146 0.040740 BFGS: 37 14:48:22 -36.118497 0.038121 BFGS: 38 14:48:22 -36.118765 0.032817 BFGS: 39 14:48:22 -36.119000 0.029548 BFGS: 40 14:48:22 -36.119165 0.022793 BFGS: 41 14:48:22 -36.119257 0.015738 BFGS: 42 14:48:22 -36.119331 0.015892 BFGS: 43 14:48:22 -36.119426 0.014898 BFGS: 44 14:48:22 -36.119530 0.017867 BFGS: 45 14:48:22 -36.119612 0.018383 BFGS: 46 14:48:22 -36.119675 0.016950 BFGS: 47 14:48:22 -36.119745 0.014520 BFGS: 48 14:48:22 -36.119838 0.016163 BFGS: 49 14:48:22 -36.119927 0.014395 BFGS: 50 14:48:22 -36.119984 0.011109 BFGS: 51 14:48:22 -36.120016 0.009236 BFGS: 52 14:48:22 -36.120043 0.009876 BFGS: 53 14:48:22 -36.120067 0.008648 BFGS: 54 14:48:22 -36.120080 0.008332 BFGS: 55 14:48:22 -36.120088 0.008073 BFGS: 56 14:48:22 -36.120097 0.007746 BFGS: 57 14:48:22 -36.120114 0.010831 BFGS: 58 14:48:22 -36.120143 0.013617 BFGS: 59 14:48:22 -36.120179 0.012421 BFGS: 60 14:48:22 -36.120217 0.009885 BFGS: 61 14:48:22 -36.120254 0.011543 BFGS: 62 14:48:22 -36.120293 0.010029 BFGS: 63 14:48:22 -36.120327 0.010476 BFGS: 64 14:48:22 -36.120348 0.008707 BFGS: 65 14:48:22 -36.120361 0.007731 BFGS: 66 14:48:22 -36.120373 0.008079 BFGS: 67 14:48:22 -36.120387 0.007865 BFGS: 68 14:48:22 -36.120396 0.004957 BFGS: 69 14:48:22 -36.120399 0.002380 BFGS: 70 14:48:22 -36.120400 0.002457 BFGS: 71 14:48:22 -36.120400 0.002497 BFGS: 72 14:48:22 -36.120401 0.002515 BFGS: 73 14:48:22 -36.120402 0.002442 BFGS: 74 14:48:22 -36.120404 0.002220 BFGS: 75 14:48:22 -36.120406 0.001989 BFGS: 76 14:48:22 -36.120407 0.002184 BFGS: 77 14:48:22 -36.120409 0.002130 BFGS: 78 14:48:22 -36.120412 0.002536 BFGS: 79 14:48:22 -36.120414 0.002426 BFGS: 80 14:48:22 -36.120416 0.002077 BFGS: 81 14:48:22 -36.120417 0.001911 BFGS: 82 14:48:22 -36.120418 0.001485 BFGS: 83 14:48:22 -36.120418 0.000696 BFGS: 84 14:48:22 -36.120418 0.000679 BFGS: 85 14:48:22 -36.120418 0.000686 BFGS: 86 14:48:22 -36.120418 0.000689 BFGS: 87 14:48:22 -36.120418 0.000691 BFGS: 88 14:48:22 -36.120418 0.000969 BFGS: 89 14:48:22 -36.120419 0.001602 BFGS: 90 14:48:22 -36.120420 0.002380 BFGS: 91 14:48:22 -36.120421 0.002899 BFGS: 92 14:48:22 -36.120423 0.002382 BFGS: 93 14:48:22 -36.120424 0.000997 BFGS: 94 14:48:22 -36.120424 0.000147 BFGS: 95 14:48:22 -36.120424 0.000004 BFGS: 96 14:48:22 -36.120424 0.000002 BFGS: 97 14:48:22 -36.120424 0.000000 BFGS: 98 14:48:22 -36.120424 0.000000 Minimization converged after 98 steps. Maximum force component: 1.5447444105894346e-09 eV/Angstrom Maximum stress component: 2.3454634897935393e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.14817612e-02 0.00000000e+00] [5.00000000e-01 5.51481761e-01 1.12772950e-18] [1.00000000e+00 7.68673421e-01 5.00000000e-01] [5.00000000e-01 2.68673421e-01 5.00000000e-01] [2.05179780e-01 8.22790917e-02 5.70256693e-01] [7.94820220e-01 8.22790917e-02 4.29743307e-01] [7.05179780e-01 5.82279092e-01 5.70256693e-01] [2.94820220e-01 5.82279092e-01 4.29743307e-01] [5.75285288e-01 6.00363777e-02 2.19375718e-01] [4.24714712e-01 6.00363777e-02 7.80624282e-01] [7.52852883e-02 5.60036378e-01 2.19375718e-01] [9.24714712e-01 5.60036378e-01 7.80624282e-01] [6.96594482e-01 3.08187141e-01 7.47528479e-01] [3.03405518e-01 3.08187141e-01 2.52471521e-01] [1.96594482e-01 8.08187141e-01 7.47528479e-01] [8.03405518e-01 8.08187141e-01 2.52471521e-01] [7.99130277e-01 9.96771226e-01 2.16457502e-01] [2.00869723e-01 9.96771226e-01 7.83542498e-01] [2.99130277e-01 4.96771226e-01 2.16457502e-01] [7.00869723e-01 4.96771226e-01 7.83542498e-01] [6.17463128e-01 1.82773568e-01 6.28004937e-01] [3.82536872e-01 1.82773568e-01 3.71995063e-01] [1.17463128e-01 6.82773568e-01 6.28004937e-01] [8.82536872e-01 6.82773568e-01 3.71995063e-01]] cellpar = Cell([[6.944109305235179, -1.0510550001679162e-18, 0.07756861923604112], [-1.2295843123184224e-18, 8.31245023803804, -1.140758432218666e-18], [3.0310593239208132, -1.287018639133646e-18, 6.186835419536084]]) forces = [[ 4.70869473e-29 -3.18325390e-10 4.36853591e-29] [ 4.70869473e-29 -3.18325390e-10 4.36853591e-29] [-2.17559694e-29 1.47078497e-10 -2.01843056e-29] [-2.17559694e-29 1.47078497e-10 -2.01843056e-29] [ 1.51446903e-10 -8.52876437e-10 1.54474441e-09] [-1.51446903e-10 -8.52876437e-10 -1.54474441e-09] [ 1.51446903e-10 -8.52876437e-10 1.54474441e-09] [-1.51446903e-10 -8.52876437e-10 -1.54474441e-09] [ 1.44195869e-09 2.91351525e-10 2.59490239e-10] [-1.44195869e-09 2.91351525e-10 -2.59490239e-10] [ 1.44195869e-09 2.91351525e-10 2.59490239e-10] [-1.44195869e-09 2.91351525e-10 -2.59490239e-10] [-1.56228130e-10 -6.69173624e-10 -1.86451298e-10] [ 1.56228130e-10 -6.69173624e-10 1.86451298e-10] [-1.56228130e-10 -6.69173624e-10 -1.86451298e-10] [ 1.56228130e-10 -6.69173624e-10 1.86451298e-10] [ 4.93884317e-10 1.74589595e-10 -3.04280691e-10] [-4.93884317e-10 1.74589595e-10 3.04280691e-10] [ 4.93884317e-10 1.74589595e-10 -3.04280691e-10] [-4.93884317e-10 1.74589595e-10 3.04280691e-10] [ 2.01297630e-10 1.14173237e-09 1.84494970e-10] [-2.01297630e-10 1.14173237e-09 -1.84494970e-10] [ 2.01297630e-10 1.14173237e-09 1.84494970e-10] [-2.01297630e-10 1.14173237e-09 -1.84494970e-10]] stress = [ 1.11947789e-11 1.45419081e-11 1.19257373e-11 3.23346652e-27 2.34546349e-11 -5.50226396e-31] energy per atom = -1.5050176829883226 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1