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 16:30:54 -643.917724 1.7063 BFGS: 1 16:30:54 -644.560709 0.8650 BFGS: 2 16:30:55 -644.781243 0.3870 BFGS: 3 16:30:55 -644.835549 0.3096 BFGS: 4 16:30:55 -644.874431 0.2702 BFGS: 5 16:30:55 -644.896958 0.2517 BFGS: 6 16:30:56 -644.917077 0.2389 BFGS: 7 16:30:56 -644.939759 0.2274 BFGS: 8 16:30:56 -644.976349 0.2707 BFGS: 9 16:30:57 -645.016294 0.2882 BFGS: 10 16:30:57 -645.054610 0.2856 BFGS: 11 16:30:58 -645.087125 0.2649 BFGS: 12 16:30:59 -645.109527 0.2881 BFGS: 13 16:30:59 -645.119629 0.2869 BFGS: 14 16:31:00 -645.133856 0.2681 BFGS: 15 16:31:00 -645.144571 0.2441 BFGS: 16 16:31:01 -645.160967 0.2035 BFGS: 17 16:31:01 -645.175969 0.1703 BFGS: 18 16:31:01 -645.190622 0.1688 BFGS: 19 16:31:02 -645.204305 0.1548 BFGS: 20 16:31:02 -645.216237 0.1182 BFGS: 21 16:31:02 -645.225918 0.0845 BFGS: 22 16:31:03 -645.233438 0.0849 BFGS: 23 16:31:03 -645.239872 0.0996 BFGS: 24 16:31:03 -645.246305 0.1194 BFGS: 25 16:31:04 -645.256640 0.1531 BFGS: 26 16:31:04 -645.266312 0.1616 BFGS: 27 16:31:05 -645.276738 0.1422 BFGS: 28 16:31:05 -645.289386 0.1119 BFGS: 29 16:31:05 -645.301447 0.1437 BFGS: 30 16:31:06 -645.314057 0.1812 BFGS: 31 16:31:06 -645.327716 0.2180 BFGS: 32 16:31:06 -645.342936 0.2543 BFGS: 33 16:31:07 -645.360302 0.2895 BFGS: 34 16:31:07 -645.380926 0.3230 BFGS: 35 16:31:07 -645.407601 0.3550 BFGS: 36 16:31:08 -645.444780 0.3822 BFGS: 37 16:31:08 -645.486289 0.3683 BFGS: 38 16:31:08 -645.523560 0.3183 BFGS: 39 16:31:09 -645.557944 0.2109 BFGS: 40 16:31:09 -645.573229 0.1350 BFGS: 41 16:31:10 -645.580653 0.0756 BFGS: 42 16:31:10 -645.583058 0.0486 BFGS: 43 16:31:11 -645.584459 0.0371 BFGS: 44 16:31:11 -645.585537 0.0508 BFGS: 45 16:31:11 -645.586509 0.0578 BFGS: 46 16:31:12 -645.587943 0.0606 BFGS: 47 16:31:12 -645.590095 0.0734 BFGS: 48 16:31:13 -645.592905 0.0674 BFGS: 49 16:31:13 -645.595323 0.0544 BFGS: 50 16:31:14 -645.596550 0.0461 BFGS: 51 16:31:14 -645.597003 0.0371 BFGS: 52 16:31:15 -645.597347 0.0340 BFGS: 53 16:31:15 -645.597960 0.0415 BFGS: 54 16:31:15 -645.599081 0.0469 BFGS: 55 16:31:16 -645.600928 0.0459 BFGS: 56 16:31:16 -645.602987 0.0409 BFGS: 57 16:31:16 -645.604260 0.0324 BFGS: 58 16:31:16 -645.604713 0.0239 BFGS: 59 16:31:17 -645.604915 0.0246 BFGS: 60 16:31:17 -645.605092 0.0264 BFGS: 61 16:31:17 -645.605284 0.0292 BFGS: 62 16:31:18 -645.605488 0.0326 BFGS: 63 16:31:18 -645.605717 0.0353 BFGS: 64 16:31:18 -645.605984 0.0370 BFGS: 65 16:31:18 -645.606283 0.0367 BFGS: 66 16:31:19 -645.606596 0.0347 BFGS: 67 16:31:19 -645.606913 0.0316 BFGS: 68 16:31:20 -645.607228 0.0288 BFGS: 69 16:31:20 -645.607532 0.0271 BFGS: 70 16:31:20 -645.607849 0.0269 BFGS: 71 16:31:20 -645.608276 0.0273 BFGS: 72 16:31:20 -645.609026 0.0345 BFGS: 73 16:31:21 -645.610228 0.0375 BFGS: 74 16:31:21 -645.611692 0.0347 BFGS: 75 16:31:22 -645.613086 0.0263 BFGS: 76 16:31:22 -645.614230 0.0215 BFGS: 77 16:31:22 -645.614727 0.0131 BFGS: 78 16:31:23 -645.614809 0.0112 BFGS: 79 16:31:23 -645.614890 0.0084 BFGS: 80 16:31:23 -645.614945 0.0079 BFGS: 81 16:31:24 -645.615014 0.0061 BFGS: 82 16:31:24 -645.615041 0.0058 BFGS: 83 16:31:24 -645.615048 0.0057 BFGS: 84 16:31:25 -645.615051 0.0057 BFGS: 85 16:31:25 -645.615053 0.0057 BFGS: 86 16:31:25 -645.615058 0.0058 BFGS: 87 16:31:25 -645.615066 0.0058 BFGS: 88 16:31:25 -645.615083 0.0061 BFGS: 89 16:31:26 -645.615117 0.0085 BFGS: 90 16:31:26 -645.615179 0.0099 BFGS: 91 16:31:26 -645.615254 0.0089 BFGS: 92 16:31:26 -645.615301 0.0046 BFGS: 93 16:31:27 -645.615313 0.0017 BFGS: 94 16:31:27 -645.615314 0.0018 BFGS: 95 16:31:27 -645.615315 0.0018 BFGS: 96 16:31:27 -645.615315 0.0017 BFGS: 97 16:31:28 -645.615315 0.0017 BFGS: 98 16:31:28 -645.615316 0.0015 BFGS: 99 16:31:28 -645.615317 0.0016 BFGS: 100 16:31:28 -645.615320 0.0023 BFGS: 101 16:31:29 -645.615326 0.0033 BFGS: 102 16:31:29 -645.615336 0.0039 BFGS: 103 16:31:30 -645.615346 0.0031 BFGS: 104 16:31:30 -645.615351 0.0014 BFGS: 105 16:31:30 -645.615353 0.0006 BFGS: 106 16:31:30 -645.615353 0.0002 BFGS: 107 16:31:31 -645.615353 0.0000 BFGS: 108 16:31:31 -645.615353 0.0000 BFGS: 109 16:31:31 -645.615353 0.0000 BFGS: 110 16:31:31 -645.615353 0.0000 BFGS: 111 16:31:32 -645.615353 0.0000 BFGS: 112 16:31:32 -645.615353 0.0000 BFGS: 113 16:31:32 -645.615353 0.0000 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