element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 14:50:48 -643.917724 1.706335 BFGS: 1 14:50:49 -644.560709 0.865008 BFGS: 2 14:50:49 -644.781243 0.387042 BFGS: 3 14:50:49 -644.835549 0.309625 BFGS: 4 14:50:49 -644.874431 0.270199 BFGS: 5 14:50:49 -644.896958 0.251696 BFGS: 6 14:50:50 -644.917077 0.238880 BFGS: 7 14:50:50 -644.939759 0.227392 BFGS: 8 14:50:50 -644.976349 0.270669 BFGS: 9 14:50:50 -645.016294 0.288155 BFGS: 10 14:50:50 -645.054610 0.285637 BFGS: 11 14:50:51 -645.087125 0.264892 BFGS: 12 14:50:51 -645.109527 0.288123 BFGS: 13 14:50:51 -645.119629 0.286860 BFGS: 14 14:50:51 -645.133856 0.268071 BFGS: 15 14:50:51 -645.144571 0.244111 BFGS: 16 14:50:51 -645.160967 0.203464 BFGS: 17 14:50:51 -645.175969 0.170262 BFGS: 18 14:50:51 -645.190622 0.168848 BFGS: 19 14:50:51 -645.204305 0.154775 BFGS: 20 14:50:51 -645.216237 0.118202 BFGS: 21 14:50:52 -645.225918 0.084463 BFGS: 22 14:50:52 -645.233438 0.084946 BFGS: 23 14:50:52 -645.239872 0.099586 BFGS: 24 14:50:52 -645.246305 0.119396 BFGS: 25 14:50:52 -645.256640 0.153091 BFGS: 26 14:50:52 -645.266312 0.161639 BFGS: 27 14:50:52 -645.276738 0.142198 BFGS: 28 14:50:52 -645.289386 0.111858 BFGS: 29 14:50:52 -645.301447 0.143708 BFGS: 30 14:50:53 -645.314057 0.181194 BFGS: 31 14:50:53 -645.327716 0.218027 BFGS: 32 14:50:53 -645.342936 0.254291 BFGS: 33 14:50:53 -645.360302 0.289467 BFGS: 34 14:50:53 -645.380926 0.323032 BFGS: 35 14:50:53 -645.407601 0.355007 BFGS: 36 14:50:53 -645.444780 0.382162 BFGS: 37 14:50:54 -645.486289 0.368344 BFGS: 38 14:50:54 -645.523560 0.318280 BFGS: 39 14:50:54 -645.557944 0.210856 BFGS: 40 14:50:54 -645.573229 0.134960 BFGS: 41 14:50:54 -645.580653 0.075581 BFGS: 42 14:50:54 -645.583058 0.048572 BFGS: 43 14:50:54 -645.584459 0.037114 BFGS: 44 14:50:55 -645.585537 0.050813 BFGS: 45 14:50:55 -645.586509 0.057827 BFGS: 46 14:50:55 -645.587943 0.060645 BFGS: 47 14:50:55 -645.590095 0.073450 BFGS: 48 14:50:55 -645.592905 0.067364 BFGS: 49 14:50:56 -645.595323 0.054397 BFGS: 50 14:50:56 -645.596550 0.046139 BFGS: 51 14:50:56 -645.597003 0.037133 BFGS: 52 14:50:56 -645.597347 0.033955 BFGS: 53 14:50:56 -645.597960 0.041479 BFGS: 54 14:50:57 -645.599081 0.046945 BFGS: 55 14:50:57 -645.600928 0.045925 BFGS: 56 14:50:57 -645.602987 0.040899 BFGS: 57 14:50:57 -645.604260 0.032412 BFGS: 58 14:50:57 -645.604713 0.023851 BFGS: 59 14:50:57 -645.604915 0.024615 BFGS: 60 14:50:58 -645.605092 0.026415 BFGS: 61 14:50:58 -645.605284 0.029221 BFGS: 62 14:50:58 -645.605488 0.032556 BFGS: 63 14:50:58 -645.605717 0.035320 BFGS: 64 14:50:58 -645.605984 0.037009 BFGS: 65 14:50:59 -645.606283 0.036689 BFGS: 66 14:50:59 -645.606596 0.034689 BFGS: 67 14:50:59 -645.606913 0.031557 BFGS: 68 14:50:59 -645.607228 0.028800 BFGS: 69 14:50:59 -645.607532 0.027138 BFGS: 70 14:51:00 -645.607849 0.026940 BFGS: 71 14:51:00 -645.608276 0.027274 BFGS: 72 14:51:00 -645.609026 0.034493 BFGS: 73 14:51:00 -645.610228 0.037486 BFGS: 74 14:51:00 -645.611692 0.034735 BFGS: 75 14:51:00 -645.613086 0.026267 BFGS: 76 14:51:01 -645.614230 0.021468 BFGS: 77 14:51:01 -645.614727 0.013069 BFGS: 78 14:51:01 -645.614809 0.011187 BFGS: 79 14:51:01 -645.614890 0.008430 BFGS: 80 14:51:01 -645.614945 0.007873 BFGS: 81 14:51:01 -645.615014 0.006106 BFGS: 82 14:51:01 -645.615041 0.005803 BFGS: 83 14:51:02 -645.615048 0.005704 BFGS: 84 14:51:02 -645.615051 0.005705 BFGS: 85 14:51:02 -645.615053 0.005726 BFGS: 86 14:51:02 -645.615058 0.005758 BFGS: 87 14:51:02 -645.615066 0.005769 BFGS: 88 14:51:03 -645.615083 0.006072 BFGS: 89 14:51:03 -645.615117 0.008484 BFGS: 90 14:51:03 -645.615179 0.009860 BFGS: 91 14:51:03 -645.615254 0.008859 BFGS: 92 14:51:03 -645.615301 0.004595 BFGS: 93 14:51:03 -645.615313 0.001712 BFGS: 94 14:51:04 -645.615314 0.001780 BFGS: 95 14:51:04 -645.615315 0.001773 BFGS: 96 14:51:04 -645.615315 0.001733 BFGS: 97 14:51:04 -645.615315 0.001659 BFGS: 98 14:51:04 -645.615316 0.001520 BFGS: 99 14:51:05 -645.615317 0.001558 BFGS: 100 14:51:05 -645.615320 0.002324 BFGS: 101 14:51:05 -645.615326 0.003326 BFGS: 102 14:51:05 -645.615336 0.003893 BFGS: 103 14:51:05 -645.615346 0.003094 BFGS: 104 14:51:06 -645.615351 0.001432 BFGS: 105 14:51:06 -645.615353 0.000613 BFGS: 106 14:51:06 -645.615353 0.000190 BFGS: 107 14:51:06 -645.615353 0.000050 BFGS: 108 14:51:06 -645.615353 0.000006 BFGS: 109 14:51:07 -645.615353 0.000002 BFGS: 110 14:51:07 -645.615353 0.000001 BFGS: 111 14:51:07 -645.615353 0.000000 BFGS: 112 14:51:07 -645.615353 0.000000 BFGS: 113 14:51:07 -645.615353 0.000000 Minimization converged after 113 steps. Maximum force component: 3.938134314921481e-09 eV/Angstrom Maximum stress component: 9.435716506287567e-12 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 2.50000000e-01 3.03442539e-19] [7.50000000e-01 2.50000000e-01 4.04590053e-18] [7.50000000e-01 7.50000000e-01 4.65278561e-18] [2.50000000e-01 7.50000000e-01 3.03442539e-19] [1.00000000e+00 2.74424071e-01 0.00000000e+00] [5.00000000e-01 7.74424071e-01 3.03442539e-19] [1.00000000e+00 7.25575929e-01 0.00000000e+00] [5.00000000e-01 2.25575929e-01 4.04590053e-19] [9.20394382e-01 3.87075554e-34 2.55978416e-01] [7.96056176e-02 3.09660443e-34 7.44021584e-01] [4.20394382e-01 5.00000000e-01 2.55978416e-01] [5.79605618e-01 5.00000000e-01 7.44021584e-01] [7.86400355e-01 1.13542163e-33 7.21766645e-01] [2.13599645e-01 5.67710813e-34 2.78233355e-01] [2.86400355e-01 5.00000000e-01 7.21766645e-01] [7.13599645e-01 5.00000000e-01 2.78233355e-01] [6.88903189e-01 1.65708575e-01 7.67484004e-01] [3.11096811e-01 1.65708575e-01 2.32515996e-01] [1.88903189e-01 6.65708575e-01 7.67484004e-01] [8.11096811e-01 6.65708575e-01 2.32515996e-01] [3.11096811e-01 8.34291425e-01 2.32515996e-01] [6.88903189e-01 8.34291425e-01 7.67484004e-01] [8.11096811e-01 3.34291425e-01 2.32515996e-01] [1.88903189e-01 3.34291425e-01 7.67484004e-01] [3.48010012e-01 6.60778644e-01 1.93508726e-01] [6.51989988e-01 6.60778644e-01 8.06491274e-01] [8.48010012e-01 1.60778644e-01 1.93508726e-01] [1.51989988e-01 1.60778644e-01 8.06491274e-01] [6.51989988e-01 3.39221356e-01 8.06491274e-01] [3.48010012e-01 3.39221356e-01 1.93508726e-01] [1.51989988e-01 8.39221356e-01 8.06491274e-01] [8.48010012e-01 8.39221356e-01 1.93508726e-01] [5.53930893e-01 6.38101364e-01 3.07702071e-01] [4.46069107e-01 6.38101364e-01 6.92297929e-01] [5.39308931e-02 1.38101364e-01 3.07702071e-01] [9.46069107e-01 1.38101364e-01 6.92297929e-01] [4.46069107e-01 3.61898636e-01 6.92297929e-01] [5.53930893e-01 3.61898636e-01 3.07702071e-01] [9.46069107e-01 8.61898636e-01 6.92297929e-01] [5.39308931e-02 8.61898636e-01 3.07702071e-01] [8.14925940e-01 1.09597437e-01 4.85673029e-01] [1.85074060e-01 1.09597437e-01 5.14326971e-01] [3.14925940e-01 6.09597437e-01 4.85673029e-01] [6.85074060e-01 6.09597437e-01 5.14326971e-01] [1.85074060e-01 8.90402563e-01 5.14326971e-01] [8.14925940e-01 8.90402563e-01 4.85673029e-01] [6.85074060e-01 3.90402563e-01 5.14326971e-01] [3.14925940e-01 3.90402563e-01 4.85673029e-01] [3.52205629e-01 7.55140334e-01 1.05593580e-01] [6.47794371e-01 7.55140334e-01 8.94406420e-01] [8.52205629e-01 2.55140334e-01 1.05593580e-01] [1.47794371e-01 2.55140334e-01 8.94406420e-01] [6.47794371e-01 2.44859666e-01 8.94406420e-01] [3.52205629e-01 2.44859666e-01 1.05593580e-01] [1.47794371e-01 7.44859666e-01 8.94406420e-01] [8.52205629e-01 7.44859666e-01 1.05593580e-01] [8.06607255e-01 1.03946986e-01 6.68955007e-01] [1.93392745e-01 1.03946986e-01 3.31044993e-01] [3.06607255e-01 6.03946986e-01 6.68955007e-01] [6.93392745e-01 6.03946986e-01 3.31044993e-01] [1.93392745e-01 8.96053014e-01 3.31044993e-01] [8.06607255e-01 8.96053014e-01 6.68955007e-01] [6.93392745e-01 3.96053014e-01 3.31044993e-01] [3.06607255e-01 3.96053014e-01 6.68955007e-01] [4.08013008e-01 6.03336868e-01 3.09330317e-01] [5.91986992e-01 6.03336868e-01 6.90669683e-01] [9.08013008e-01 1.03336868e-01 3.09330317e-01] [9.19869920e-02 1.03336868e-01 6.90669683e-01] [5.91986992e-01 3.96663132e-01 6.90669683e-01] [4.08013008e-01 3.96663132e-01 3.09330317e-01] [9.19869920e-02 8.96663132e-01 6.90669683e-01] [9.08013008e-01 8.96663132e-01 3.09330317e-01]] cellpar = Cell([[10.495145081476197, 1.7066027909221445e-20, 0.010552995684534189], [5.887236399239294e-20, 14.926775325524885, -2.202660276062747e-17], [2.4141712616631428, -1.2421221650224276e-17, 8.577643130798426]]) forces = [[-1.01836550e-29 -2.94378737e-30 -6.77489217e-30] [-2.82798110e-30 -1.83986711e-30 -3.38516976e-30] [-4.51504040e-30 1.47189369e-30 -8.46035541e-30] [-4.47031900e-30 -7.35946843e-31 1.35248098e-29] [-6.49530335e-30 -1.64684968e-09 2.43016344e-27] [-6.49530335e-30 -1.64684968e-09 2.43016344e-27] [ 6.49530335e-30 1.64684968e-09 -2.43016344e-27] [ 6.49530335e-30 1.64684968e-09 -2.43016344e-27] [ 4.68499318e-10 1.50407573e-27 -1.03704104e-09] [-4.68499318e-10 -1.50407573e-27 1.03704104e-09] [ 4.68499318e-10 1.50407573e-27 -1.03704104e-09] [-4.68499318e-10 -1.50407573e-27 1.03704104e-09] [-6.21960350e-11 1.00098577e-27 -6.90962688e-10] [ 6.21960350e-11 -1.00098577e-27 6.90962688e-10] [-6.21960350e-11 1.00098577e-27 -6.90962688e-10] [ 6.21960350e-11 -1.00098577e-27 6.90962688e-10] [-2.31170169e-09 3.17643817e-09 2.16542070e-09] [ 2.31170169e-09 3.17643817e-09 -2.16542070e-09] [-2.31170169e-09 3.17643817e-09 2.16542070e-09] [ 2.31170169e-09 3.17643817e-09 -2.16542070e-09] [ 2.31170169e-09 -3.17643817e-09 -2.16542070e-09] [-2.31170169e-09 -3.17643817e-09 2.16542070e-09] [ 2.31170169e-09 -3.17643817e-09 -2.16542070e-09] [-2.31170169e-09 -3.17643817e-09 2.16542070e-09] [ 2.47947205e-09 -3.15940649e-09 2.25055022e-09] [-2.47947205e-09 -3.15940649e-09 -2.25055022e-09] [ 2.47947205e-09 -3.15940649e-09 2.25055022e-09] [-2.47947205e-09 -3.15940649e-09 -2.25055022e-09] [-2.47947205e-09 3.15940649e-09 -2.25055022e-09] [ 2.47947205e-09 3.15940649e-09 2.25055022e-09] [-2.47947205e-09 3.15940649e-09 -2.25055022e-09] [ 2.47947205e-09 3.15940649e-09 2.25055022e-09] [-3.27586092e-09 -4.85351303e-10 -2.36134234e-10] [ 3.27586092e-09 -4.85351303e-10 2.36134234e-10] [-3.27586092e-09 -4.85351303e-10 -2.36134234e-10] [ 3.27586092e-09 -4.85351303e-10 2.36134234e-10] [ 3.27586092e-09 4.85351303e-10 2.36134234e-10] [-3.27586092e-09 4.85351303e-10 -2.36134234e-10] [ 3.27586092e-09 4.85351303e-10 2.36134234e-10] [-3.27586092e-09 4.85351303e-10 -2.36134234e-10] [ 3.21110880e-10 -7.71520043e-11 -3.12160172e-09] [-3.21110880e-10 -7.71520043e-11 3.12160172e-09] [ 3.21110880e-10 -7.71520043e-11 -3.12160172e-09] [-3.21110880e-10 -7.71520043e-11 3.12160172e-09] [-3.21110880e-10 7.71520043e-11 3.12160172e-09] [ 3.21110880e-10 7.71520043e-11 -3.12160172e-09] [-3.21110880e-10 7.71520043e-11 3.12160172e-09] [ 3.21110880e-10 7.71520043e-11 -3.12160172e-09] [-6.49620826e-10 3.93813431e-09 -7.83282490e-10] [ 6.49620826e-10 3.93813431e-09 7.83282490e-10] [-6.49620826e-10 3.93813431e-09 -7.83282490e-10] [ 6.49620826e-10 3.93813431e-09 7.83282490e-10] [ 6.49620826e-10 -3.93813431e-09 7.83282490e-10] [-6.49620826e-10 -3.93813431e-09 -7.83282490e-10] [ 6.49620826e-10 -3.93813431e-09 7.83282490e-10] [-6.49620826e-10 -3.93813431e-09 -7.83282490e-10] [ 9.17481979e-10 -1.59743747e-09 1.00932104e-09] [-9.17481979e-10 -1.59743747e-09 -1.00932104e-09] [ 9.17481979e-10 -1.59743747e-09 1.00932104e-09] [-9.17481979e-10 -1.59743747e-09 -1.00932104e-09] [-9.17481979e-10 1.59743747e-09 -1.00932104e-09] [ 9.17481979e-10 1.59743747e-09 1.00932104e-09] [-9.17481979e-10 1.59743747e-09 -1.00932104e-09] [ 9.17481979e-10 1.59743747e-09 1.00932104e-09] [-1.50060734e-09 2.12369036e-09 5.60095407e-10] [ 1.50060734e-09 2.12369036e-09 -5.60095407e-10] [-1.50060734e-09 2.12369036e-09 5.60095407e-10] [ 1.50060734e-09 2.12369036e-09 -5.60095407e-10] [ 1.50060734e-09 -2.12369036e-09 -5.60095407e-10] [-1.50060734e-09 -2.12369036e-09 5.60095407e-10] [ 1.50060734e-09 -2.12369036e-09 -5.60095407e-10] [-1.50060734e-09 -2.12369036e-09 5.60095407e-10]] stress = [-6.45664239e-12 2.92118215e-12 -9.43571651e-12 -1.54545830e-32 3.95986298e-12 4.67535613e-32] energy per atom = -8.966879897730944 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0