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 18:24:47 -35.387515 1.2862 BFGS: 1 18:24:47 -35.596777 1.1141 BFGS: 2 18:24:47 -35.952393 0.6004 BFGS: 3 18:24:47 -36.049628 0.3512 BFGS: 4 18:24:47 -36.063533 0.2939 BFGS: 5 18:24:47 -36.104382 0.1799 BFGS: 6 18:24:47 -36.108960 0.1696 BFGS: 7 18:24:47 -36.138729 0.2056 BFGS: 8 18:24:47 -36.147516 0.2202 BFGS: 9 18:24:47 -36.168469 0.2773 BFGS: 10 18:24:47 -36.188393 0.3192 BFGS: 11 18:24:47 -36.215349 0.2954 BFGS: 12 18:24:47 -36.230707 0.1757 BFGS: 13 18:24:47 -36.235963 0.0983 BFGS: 14 18:24:47 -36.237922 0.0938 BFGS: 15 18:24:47 -36.240959 0.0728 BFGS: 16 18:24:47 -36.243059 0.0767 BFGS: 17 18:24:47 -36.244306 0.0815 BFGS: 18 18:24:47 -36.245131 0.0845 BFGS: 19 18:24:47 -36.246219 0.0864 BFGS: 20 18:24:47 -36.247536 0.0859 BFGS: 21 18:24:47 -36.248789 0.0826 BFGS: 22 18:24:47 -36.249905 0.0780 BFGS: 23 18:24:47 -36.251188 0.0727 BFGS: 24 18:24:47 -36.252911 0.0799 BFGS: 25 18:24:47 -36.255011 0.0699 BFGS: 26 18:24:47 -36.257083 0.0716 BFGS: 27 18:24:47 -36.259057 0.0749 BFGS: 28 18:24:47 -36.261368 0.1038 BFGS: 29 18:24:47 -36.264060 0.1119 BFGS: 30 18:24:47 -36.266317 0.0791 BFGS: 31 18:24:47 -36.267757 0.0626 BFGS: 32 18:24:47 -36.268903 0.0565 BFGS: 33 18:24:47 -36.270072 0.0461 BFGS: 34 18:24:47 -36.270968 0.0392 BFGS: 35 18:24:47 -36.271507 0.0384 BFGS: 36 18:24:47 -36.271861 0.0380 BFGS: 37 18:24:47 -36.272201 0.0379 BFGS: 38 18:24:47 -36.272522 0.0386 BFGS: 39 18:24:47 -36.272748 0.0389 BFGS: 40 18:24:47 -36.272929 0.0390 BFGS: 41 18:24:47 -36.273206 0.0378 BFGS: 42 18:24:47 -36.273737 0.0407 BFGS: 43 18:24:47 -36.274594 0.0443 BFGS: 44 18:24:47 -36.275527 0.0476 BFGS: 45 18:24:47 -36.276155 0.0436 BFGS: 46 18:24:47 -36.276534 0.0430 BFGS: 47 18:24:47 -36.276913 0.0371 BFGS: 48 18:24:47 -36.277393 0.0318 BFGS: 49 18:24:47 -36.277860 0.0288 BFGS: 50 18:24:47 -36.278203 0.0279 BFGS: 51 18:24:47 -36.278452 0.0238 BFGS: 52 18:24:47 -36.278658 0.0205 BFGS: 53 18:24:47 -36.278790 0.0128 BFGS: 54 18:24:47 -36.278846 0.0117 BFGS: 55 18:24:47 -36.278875 0.0115 BFGS: 56 18:24:47 -36.278907 0.0111 BFGS: 57 18:24:47 -36.278949 0.0108 BFGS: 58 18:24:47 -36.278996 0.0111 BFGS: 59 18:24:47 -36.279045 0.0116 BFGS: 60 18:24:47 -36.279094 0.0098 BFGS: 61 18:24:47 -36.279133 0.0077 BFGS: 62 18:24:47 -36.279150 0.0044 BFGS: 63 18:24:47 -36.279155 0.0031 BFGS: 64 18:24:47 -36.279156 0.0024 BFGS: 65 18:24:47 -36.279159 0.0024 BFGS: 66 18:24:47 -36.279163 0.0026 BFGS: 67 18:24:47 -36.279166 0.0021 BFGS: 68 18:24:47 -36.279168 0.0014 BFGS: 69 18:24:47 -36.279169 0.0013 BFGS: 70 18:24:47 -36.279169 0.0014 BFGS: 71 18:24:47 -36.279170 0.0014 BFGS: 72 18:24:47 -36.279170 0.0014 BFGS: 73 18:24:47 -36.279170 0.0014 BFGS: 74 18:24:47 -36.279171 0.0014 BFGS: 75 18:24:47 -36.279171 0.0014 BFGS: 76 18:24:47 -36.279171 0.0015 BFGS: 77 18:24:47 -36.279173 0.0021 BFGS: 78 18:24:47 -36.279175 0.0023 BFGS: 79 18:24:47 -36.279177 0.0018 BFGS: 80 18:24:47 -36.279178 0.0010 BFGS: 81 18:24:47 -36.279178 0.0005 BFGS: 82 18:24:47 -36.279178 0.0003 BFGS: 83 18:24:47 -36.279178 0.0001 BFGS: 84 18:24:47 -36.279178 0.0001 BFGS: 85 18:24:47 -36.279178 0.0001 BFGS: 86 18:24:47 -36.279178 0.0001 BFGS: 87 18:24:47 -36.279178 0.0001 BFGS: 88 18:24:47 -36.279178 0.0001 BFGS: 89 18:24:47 -36.279178 0.0001 BFGS: 90 18:24:47 -36.279178 0.0001 BFGS: 91 18:24:47 -36.279178 0.0002 BFGS: 92 18:24:47 -36.279178 0.0002 BFGS: 93 18:24:47 -36.279178 0.0001 BFGS: 94 18:24:47 -36.279178 0.0000 BFGS: 95 18:24:47 -36.279178 0.0000 BFGS: 96 18:24:47 -36.279178 0.0000 BFGS: 97 18:24:47 -36.279178 0.0000 BFGS: 98 18:24:47 -36.279178 0.0000 Minimization converged after 98 steps. Maximum force component: 8.360812648136943e-10 eV/Angstrom Maximum stress component: 1.3209009436516714e-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 = [[5.40380497e-37 5.15005449e-02 3.66028969e-36] [5.00000000e-01 5.51500545e-01 0.00000000e+00] [1.59498372e-16 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([[6.960987568741924, -5.985721178476871e-20, -0.015748547113734065], [-7.807846626665596e-20, 7.5010144901669396, -3.152184683755232e-18], [1.4592123476156245, -2.751512245519549e-18, 6.5738076951029365]]) forces = [[-2.97084455e-30 2.85409653e-10 -1.19938968e-28] [-2.97084455e-30 2.85409653e-10 -1.19938968e-28] [ 4.40068690e-31 -4.22774905e-11 1.77664579e-29] [ 4.40068690e-31 -4.22774905e-11 1.77664579e-29] [-7.85320714e-11 -2.11506958e-10 2.40501577e-10] [ 7.85320714e-11 -2.11506958e-10 -2.40501577e-10] [-7.85320714e-11 -2.11506958e-10 2.40501577e-10] [ 7.85320714e-11 -2.11506958e-10 -2.40501577e-10] [ 8.36081265e-10 -2.31454196e-11 -2.20892879e-10] [-8.36081265e-10 -2.31454196e-11 2.20892879e-10] [ 8.36081265e-10 -2.31454196e-11 -2.20892879e-10] [-8.36081265e-10 -2.31454196e-11 2.20892879e-10] [-4.03787438e-11 3.12243529e-10 -5.77827606e-10] [ 4.03787438e-11 3.12243529e-10 5.77827606e-10] [-4.03787438e-11 3.12243529e-10 -5.77827606e-10] [ 4.03787438e-11 3.12243529e-10 5.77827606e-10] [-5.61439162e-10 6.45465886e-12 -3.57918785e-10] [ 5.61439162e-10 6.45465886e-12 3.57918785e-10] [-5.61439162e-10 6.45465886e-12 -3.57918785e-10] [ 5.61439162e-10 6.45465886e-12 3.57918785e-10] [-3.07631114e-10 -2.05611645e-10 4.20775662e-10] [ 3.07631114e-10 -2.05611645e-10 -4.20775662e-10] [-3.07631114e-10 -2.05611645e-10 4.20775662e-10] [ 3.07631114e-10 -2.05611645e-10 -4.20775662e-10]] stress = [ 1.32090094e-11 4.98371292e-12 -1.21150484e-11 2.30856830e-27 9.19508468e-13 -1.75136036e-28] energy per atom = -1.5116324345902752 =============================================== ==== 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 18:24:49 -34.869662 2.1245 BFGS: 1 18:24:49 -35.473028 1.5222 BFGS: 2 18:24:49 -35.957472 0.7230 BFGS: 3 18:24:49 -36.027781 0.4400 BFGS: 4 18:24:49 -36.057119 0.3933 BFGS: 5 18:24:49 -36.085433 0.1936 BFGS: 6 18:24:49 -36.094257 0.1709 BFGS: 7 18:24:49 -36.099069 0.1546 BFGS: 8 18:24:49 -36.102471 0.1045 BFGS: 9 18:24:49 -36.104743 0.0782 BFGS: 10 18:24:49 -36.105658 0.0531 BFGS: 11 18:24:49 -36.106311 0.0414 BFGS: 12 18:24:49 -36.106756 0.0268 BFGS: 13 18:24:49 -36.106995 0.0267 BFGS: 14 18:24:49 -36.107184 0.0268 BFGS: 15 18:24:49 -36.107441 0.0310 BFGS: 16 18:24:49 -36.107772 0.0344 BFGS: 17 18:24:49 -36.108088 0.0275 BFGS: 18 18:24:49 -36.108331 0.0276 BFGS: 19 18:24:49 -36.108550 0.0282 BFGS: 20 18:24:49 -36.108801 0.0295 BFGS: 21 18:24:49 -36.109048 0.0300 BFGS: 22 18:24:49 -36.109255 0.0305 BFGS: 23 18:24:49 -36.109475 0.0306 BFGS: 24 18:24:49 -36.109826 0.0390 BFGS: 25 18:24:49 -36.110412 0.0591 BFGS: 26 18:24:49 -36.111206 0.0615 BFGS: 27 18:24:49 -36.111956 0.0506 BFGS: 28 18:24:49 -36.112541 0.0498 BFGS: 29 18:24:49 -36.113111 0.0436 BFGS: 30 18:24:49 -36.113849 0.0582 BFGS: 31 18:24:49 -36.114731 0.0586 BFGS: 32 18:24:49 -36.115555 0.0526 BFGS: 33 18:24:49 -36.116271 0.0545 BFGS: 34 18:24:49 -36.116958 0.0454 BFGS: 35 18:24:49 -36.117623 0.0522 BFGS: 36 18:24:49 -36.118146 0.0407 BFGS: 37 18:24:49 -36.118497 0.0381 BFGS: 38 18:24:49 -36.118765 0.0328 BFGS: 39 18:24:49 -36.119000 0.0295 BFGS: 40 18:24:49 -36.119165 0.0228 BFGS: 41 18:24:49 -36.119257 0.0157 BFGS: 42 18:24:49 -36.119331 0.0159 BFGS: 43 18:24:49 -36.119426 0.0149 BFGS: 44 18:24:49 -36.119530 0.0179 BFGS: 45 18:24:49 -36.119612 0.0184 BFGS: 46 18:24:49 -36.119675 0.0170 BFGS: 47 18:24:49 -36.119745 0.0145 BFGS: 48 18:24:49 -36.119838 0.0162 BFGS: 49 18:24:49 -36.119927 0.0144 BFGS: 50 18:24:49 -36.119984 0.0111 BFGS: 51 18:24:49 -36.120016 0.0092 BFGS: 52 18:24:49 -36.120043 0.0099 BFGS: 53 18:24:49 -36.120067 0.0086 BFGS: 54 18:24:49 -36.120080 0.0083 BFGS: 55 18:24:49 -36.120088 0.0081 BFGS: 56 18:24:49 -36.120097 0.0077 BFGS: 57 18:24:49 -36.120114 0.0108 BFGS: 58 18:24:49 -36.120143 0.0136 BFGS: 59 18:24:49 -36.120179 0.0124 BFGS: 60 18:24:49 -36.120217 0.0099 BFGS: 61 18:24:49 -36.120254 0.0115 BFGS: 62 18:24:49 -36.120293 0.0100 BFGS: 63 18:24:49 -36.120327 0.0105 BFGS: 64 18:24:49 -36.120348 0.0087 BFGS: 65 18:24:49 -36.120361 0.0077 BFGS: 66 18:24:49 -36.120373 0.0081 BFGS: 67 18:24:49 -36.120387 0.0079 BFGS: 68 18:24:49 -36.120396 0.0050 BFGS: 69 18:24:49 -36.120399 0.0024 BFGS: 70 18:24:49 -36.120400 0.0025 BFGS: 71 18:24:49 -36.120400 0.0025 BFGS: 72 18:24:49 -36.120401 0.0025 BFGS: 73 18:24:49 -36.120402 0.0024 BFGS: 74 18:24:49 -36.120404 0.0022 BFGS: 75 18:24:49 -36.120406 0.0020 BFGS: 76 18:24:49 -36.120407 0.0022 BFGS: 77 18:24:50 -36.120409 0.0021 BFGS: 78 18:24:50 -36.120412 0.0025 BFGS: 79 18:24:50 -36.120414 0.0024 BFGS: 80 18:24:50 -36.120416 0.0021 BFGS: 81 18:24:50 -36.120417 0.0019 BFGS: 82 18:24:50 -36.120418 0.0015 BFGS: 83 18:24:50 -36.120418 0.0007 BFGS: 84 18:24:50 -36.120418 0.0007 BFGS: 85 18:24:50 -36.120418 0.0007 BFGS: 86 18:24:50 -36.120418 0.0007 BFGS: 87 18:24:50 -36.120418 0.0007 BFGS: 88 18:24:50 -36.120418 0.0010 BFGS: 89 18:24:50 -36.120419 0.0016 BFGS: 90 18:24:50 -36.120420 0.0024 BFGS: 91 18:24:50 -36.120421 0.0029 BFGS: 92 18:24:50 -36.120423 0.0024 BFGS: 93 18:24:50 -36.120424 0.0010 BFGS: 94 18:24:50 -36.120424 0.0001 BFGS: 95 18:24:50 -36.120424 0.0000 BFGS: 96 18:24:50 -36.120424 0.0000 BFGS: 97 18:24:50 -36.120424 0.0000 BFGS: 98 18:24:50 -36.120424 0.0000 Minimization converged after 98 steps. Maximum force component: 1.5447472639844402e-09 eV/Angstrom Maximum stress component: 2.3454631202237926e-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 = [[6.06697212e-36 5.14817612e-02 5.86889650e-36] [5.00000000e-01 5.51481761e-01 0.00000000e+00] [0.00000000e+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([[6.944109305235183, 8.576507904252586e-19, 0.0775686192358829], [1.0139696064284911e-18, 8.312450238038036, 1.1678230837864224e-18], [3.031059323920954, 1.2232078380279452e-18, 6.186835419536016]]) forces = [[-3.88294783e-29 -3.18321283e-10 -4.47212232e-29] [-3.88294783e-29 -3.18321283e-10 -4.47212232e-29] [ 1.79433868e-29 1.47098601e-10 2.06660054e-29] [ 1.79433868e-29 1.47098601e-10 2.06660054e-29] [ 1.51424465e-10 -8.52884707e-10 1.54474726e-09] [-1.51424465e-10 -8.52884707e-10 -1.54474726e-09] [ 1.51424465e-10 -8.52884707e-10 1.54474726e-09] [-1.51424465e-10 -8.52884707e-10 -1.54474726e-09] [ 1.44195824e-09 2.91349316e-10 2.59477117e-10] [-1.44195824e-09 2.91349316e-10 -2.59477117e-10] [ 1.44195824e-09 2.91349316e-10 2.59477117e-10] [-1.44195824e-09 2.91349316e-10 -2.59477117e-10] [-1.56233177e-10 -6.69174407e-10 -1.86452572e-10] [ 1.56233177e-10 -6.69174407e-10 1.86452572e-10] [-1.56233177e-10 -6.69174407e-10 -1.86452572e-10] [ 1.56233177e-10 -6.69174407e-10 1.86452572e-10] [ 4.93870482e-10 1.74591646e-10 -3.04271582e-10] [-4.93870482e-10 1.74591646e-10 3.04271582e-10] [ 4.93870482e-10 1.74591646e-10 -3.04271582e-10] [-4.93870482e-10 1.74591646e-10 3.04271582e-10] [ 2.01288475e-10 1.14172979e-09 1.84489312e-10] [-2.01288475e-10 1.14172979e-09 -1.84489312e-10] [ 2.01288475e-10 1.14172979e-09 1.84489312e-10] [-2.01288475e-10 1.14172979e-09 -1.84489312e-10]] stress = [ 1.11945959e-11 1.45416909e-11 1.19256578e-11 -3.72266517e-30 2.34546312e-11 4.53728520e-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