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 10:57:02 -643.917724 1.706335 BFGS: 1 10:57:03 -644.560709 0.865008 BFGS: 2 10:57:03 -644.781243 0.387042 BFGS: 3 10:57:04 -644.835549 0.309625 BFGS: 4 10:57:05 -644.874431 0.270199 BFGS: 5 10:57:05 -644.896958 0.251696 BFGS: 6 10:57:06 -644.917077 0.238880 BFGS: 7 10:57:07 -644.939759 0.227392 BFGS: 8 10:57:08 -644.976349 0.270669 BFGS: 9 10:57:08 -645.016294 0.288155 BFGS: 10 10:57:09 -645.054610 0.285637 BFGS: 11 10:57:10 -645.087125 0.264892 BFGS: 12 10:57:11 -645.109527 0.288123 BFGS: 13 10:57:12 -645.119629 0.286860 BFGS: 14 10:57:12 -645.133856 0.268071 BFGS: 15 10:57:13 -645.144571 0.244111 BFGS: 16 10:57:14 -645.160967 0.203464 BFGS: 17 10:57:14 -645.175969 0.170262 BFGS: 18 10:57:15 -645.190622 0.168848 BFGS: 19 10:57:16 -645.204305 0.154775 BFGS: 20 10:57:16 -645.216237 0.118202 BFGS: 21 10:57:17 -645.225918 0.084463 BFGS: 22 10:57:18 -645.233438 0.084946 BFGS: 23 10:57:19 -645.239872 0.099586 BFGS: 24 10:57:19 -645.246305 0.119396 BFGS: 25 10:57:20 -645.256640 0.153091 BFGS: 26 10:57:21 -645.266312 0.161639 BFGS: 27 10:57:22 -645.276738 0.142198 BFGS: 28 10:57:22 -645.289386 0.111858 BFGS: 29 10:57:23 -645.301447 0.143708 BFGS: 30 10:57:24 -645.314057 0.181194 BFGS: 31 10:57:25 -645.327716 0.218027 BFGS: 32 10:57:25 -645.342936 0.254291 BFGS: 33 10:57:26 -645.360302 0.289467 BFGS: 34 10:57:27 -645.380926 0.323032 BFGS: 35 10:57:27 -645.407601 0.355007 BFGS: 36 10:57:28 -645.444780 0.382162 BFGS: 37 10:57:29 -645.486289 0.368344 BFGS: 38 10:57:30 -645.523560 0.318280 BFGS: 39 10:57:30 -645.557944 0.210856 BFGS: 40 10:57:31 -645.573229 0.134960 BFGS: 41 10:57:32 -645.580653 0.075581 BFGS: 42 10:57:32 -645.583058 0.048572 BFGS: 43 10:57:33 -645.584459 0.037114 BFGS: 44 10:57:34 -645.585537 0.050813 BFGS: 45 10:57:34 -645.586509 0.057827 BFGS: 46 10:57:35 -645.587943 0.060645 BFGS: 47 10:57:36 -645.590095 0.073450 BFGS: 48 10:57:36 -645.592905 0.067364 BFGS: 49 10:57:38 -645.595323 0.054397 BFGS: 50 10:57:38 -645.596550 0.046139 BFGS: 51 10:57:39 -645.597003 0.037133 BFGS: 52 10:57:40 -645.597347 0.033955 BFGS: 53 10:57:41 -645.597960 0.041479 BFGS: 54 10:57:41 -645.599081 0.046945 BFGS: 55 10:57:42 -645.600928 0.045925 BFGS: 56 10:57:43 -645.602987 0.040899 BFGS: 57 10:57:44 -645.604260 0.032412 BFGS: 58 10:57:44 -645.604713 0.023851 BFGS: 59 10:57:45 -645.604915 0.024615 BFGS: 60 10:57:46 -645.605092 0.026415 BFGS: 61 10:57:47 -645.605284 0.029221 BFGS: 62 10:57:48 -645.605488 0.032556 BFGS: 63 10:57:49 -645.605717 0.035320 BFGS: 64 10:57:50 -645.605984 0.037009 BFGS: 65 10:57:50 -645.606283 0.036689 BFGS: 66 10:57:51 -645.606596 0.034689 BFGS: 67 10:57:52 -645.606913 0.031557 BFGS: 68 10:57:53 -645.607228 0.028800 BFGS: 69 10:57:53 -645.607532 0.027138 BFGS: 70 10:57:54 -645.607849 0.026940 BFGS: 71 10:57:55 -645.608276 0.027274 BFGS: 72 10:57:56 -645.609026 0.034493 BFGS: 73 10:57:57 -645.610228 0.037486 BFGS: 74 10:57:57 -645.611692 0.034735 BFGS: 75 10:57:58 -645.613086 0.026267 BFGS: 76 10:57:59 -645.614230 0.021468 BFGS: 77 10:57:59 -645.614727 0.013069 BFGS: 78 10:58:00 -645.614809 0.011187 BFGS: 79 10:58:00 -645.614890 0.008430 BFGS: 80 10:58:01 -645.614945 0.007873 BFGS: 81 10:58:02 -645.615014 0.006106 BFGS: 82 10:58:03 -645.615041 0.005803 BFGS: 83 10:58:04 -645.615048 0.005704 BFGS: 84 10:58:04 -645.615051 0.005705 BFGS: 85 10:58:05 -645.615053 0.005726 BFGS: 86 10:58:06 -645.615058 0.005758 BFGS: 87 10:58:06 -645.615066 0.005769 BFGS: 88 10:58:07 -645.615083 0.006072 BFGS: 89 10:58:07 -645.615117 0.008484 BFGS: 90 10:58:08 -645.615179 0.009860 BFGS: 91 10:58:09 -645.615254 0.008859 BFGS: 92 10:58:10 -645.615301 0.004595 BFGS: 93 10:58:10 -645.615313 0.001712 BFGS: 94 10:58:11 -645.615314 0.001780 BFGS: 95 10:58:12 -645.615315 0.001773 BFGS: 96 10:58:13 -645.615315 0.001733 BFGS: 97 10:58:13 -645.615315 0.001659 BFGS: 98 10:58:14 -645.615316 0.001520 BFGS: 99 10:58:15 -645.615317 0.001558 BFGS: 100 10:58:16 -645.615320 0.002324 BFGS: 101 10:58:16 -645.615326 0.003326 BFGS: 102 10:58:17 -645.615336 0.003893 BFGS: 103 10:58:18 -645.615346 0.003094 BFGS: 104 10:58:18 -645.615351 0.001432 BFGS: 105 10:58:19 -645.615353 0.000613 BFGS: 106 10:58:19 -645.615353 0.000190 BFGS: 107 10:58:20 -645.615353 0.000050 BFGS: 108 10:58:21 -645.615353 0.000006 BFGS: 109 10:58:21 -645.615353 0.000002 BFGS: 110 10:58:22 -645.615353 0.000001 BFGS: 111 10:58:22 -645.615353 0.000000 BFGS: 112 10:58:23 -645.615353 0.000000 BFGS: 113 10:58:24 -645.615353 0.000000 Minimization converged after 113 steps. Maximum force component: 3.938081890073706e-09 eV/Angstrom Maximum stress component: 9.438094962052455e-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 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.00000000e+00 2.74424071e-01 0.00000000e+00] [5.00000000e-01 7.74424071e-01 0.00000000e+00] [1.00000000e+00 7.25575929e-01 0.00000000e+00] [5.00000000e-01 2.25575929e-01 0.00000000e+00] [9.20394382e-01 0.00000000e+00 2.55978416e-01] [7.96056176e-02 2.06440296e-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 0.00000000e+00 7.21766645e-01] [2.13599645e-01 7.74151109e-35 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([[10.495145081476199, 8.721695774878403e-20, 0.010552995684505696], [1.4607555588546373e-19, 14.926775325524892, -1.8552460231111244e-17], [2.4141712616631588, -1.0436274449591894e-17, 8.577643130798412]]) forces = [[ 1.03490121e-30 8.60025603e-51 1.04060572e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.59369108e-30 2.07539274e-48 -1.68956062e-30] [ 2.18758275e-30 -2.17285383e-48 1.79906043e-30] [-1.61160347e-29 -1.64682193e-09 2.04683179e-27] [-1.61160347e-29 -1.64682193e-09 2.04683179e-27] [ 1.61160347e-29 1.64682193e-09 -2.04683179e-27] [ 1.61160347e-29 1.64682193e-09 -2.04683179e-27] [ 4.68477147e-10 1.26904214e-27 -1.03707447e-09] [-4.68477147e-10 -1.26904214e-27 1.03707447e-09] [ 4.68477147e-10 1.26904214e-27 -1.03707447e-09] [-4.68477147e-10 -1.26904214e-27 1.03707447e-09] [-6.22164063e-11 8.41931888e-28 -6.90952815e-10] [ 6.22164063e-11 -8.41931888e-28 6.90952815e-10] [-6.22164063e-11 8.41931888e-28 -6.90952815e-10] [ 6.22164063e-11 -8.41931888e-28 6.90952815e-10] [-2.31181860e-09 3.17649227e-09 2.16548502e-09] [ 2.31181860e-09 3.17649227e-09 -2.16548502e-09] [-2.31181860e-09 3.17649227e-09 2.16548502e-09] [ 2.31181860e-09 3.17649227e-09 -2.16548502e-09] [ 2.31181860e-09 -3.17649227e-09 -2.16548502e-09] [-2.31181860e-09 -3.17649227e-09 2.16548502e-09] [ 2.31181860e-09 -3.17649227e-09 -2.16548502e-09] [-2.31181860e-09 -3.17649227e-09 2.16548502e-09] [ 2.47932455e-09 -3.15930600e-09 2.25042688e-09] [-2.47932455e-09 -3.15930600e-09 -2.25042688e-09] [ 2.47932455e-09 -3.15930600e-09 2.25042688e-09] [-2.47932455e-09 -3.15930600e-09 -2.25042688e-09] [-2.47932455e-09 3.15930600e-09 -2.25042688e-09] [ 2.47932455e-09 3.15930600e-09 2.25042688e-09] [-2.47932455e-09 3.15930600e-09 -2.25042688e-09] [ 2.47932455e-09 3.15930600e-09 2.25042688e-09] [-3.27582714e-09 -4.85328101e-10 -2.36107067e-10] [ 3.27582714e-09 -4.85328101e-10 2.36107067e-10] [-3.27582714e-09 -4.85328101e-10 -2.36107067e-10] [ 3.27582714e-09 -4.85328101e-10 2.36107067e-10] [ 3.27582714e-09 4.85328101e-10 2.36107067e-10] [-3.27582714e-09 4.85328101e-10 -2.36107067e-10] [ 3.27582714e-09 4.85328101e-10 2.36107067e-10] [-3.27582714e-09 4.85328101e-10 -2.36107067e-10] [ 3.21038076e-10 -7.71155542e-11 -3.12146424e-09] [-3.21038076e-10 -7.71155542e-11 3.12146424e-09] [ 3.21038076e-10 -7.71155542e-11 -3.12146424e-09] [-3.21038076e-10 -7.71155542e-11 3.12146424e-09] [-3.21038076e-10 7.71155542e-11 3.12146424e-09] [ 3.21038076e-10 7.71155542e-11 -3.12146424e-09] [-3.21038076e-10 7.71155542e-11 3.12146424e-09] [ 3.21038076e-10 7.71155542e-11 -3.12146424e-09] [-6.49623661e-10 3.93808189e-09 -7.83381025e-10] [ 6.49623661e-10 3.93808189e-09 7.83381025e-10] [-6.49623661e-10 3.93808189e-09 -7.83381025e-10] [ 6.49623661e-10 3.93808189e-09 7.83381025e-10] [ 6.49623661e-10 -3.93808189e-09 7.83381025e-10] [-6.49623661e-10 -3.93808189e-09 -7.83381025e-10] [ 6.49623661e-10 -3.93808189e-09 7.83381025e-10] [-6.49623661e-10 -3.93808189e-09 -7.83381025e-10] [ 9.17580239e-10 -1.59758960e-09 1.00928514e-09] [-9.17580239e-10 -1.59758960e-09 -1.00928514e-09] [ 9.17580239e-10 -1.59758960e-09 1.00928514e-09] [-9.17580239e-10 -1.59758960e-09 -1.00928514e-09] [-9.17580239e-10 1.59758960e-09 -1.00928514e-09] [ 9.17580239e-10 1.59758960e-09 1.00928514e-09] [-9.17580239e-10 1.59758960e-09 -1.00928514e-09] [ 9.17580239e-10 1.59758960e-09 1.00928514e-09] [-1.50047395e-09 2.12362234e-09 5.60028520e-10] [ 1.50047395e-09 2.12362234e-09 -5.60028520e-10] [-1.50047395e-09 2.12362234e-09 5.60028520e-10] [ 1.50047395e-09 2.12362234e-09 -5.60028520e-10] [ 1.50047395e-09 -2.12362234e-09 -5.60028520e-10] [-1.50047395e-09 -2.12362234e-09 5.60028520e-10] [ 1.50047395e-09 -2.12362234e-09 -5.60028520e-10] [-1.50047395e-09 -2.12362234e-09 5.60028520e-10]] stress = [-6.45790488e-12 2.92065672e-12 -9.43809496e-12 -3.83443021e-32 3.96002484e-12 1.16008157e-31] energy per atom = -8.96687989773094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0