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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 10:57:07 -546.648873 1.964786 BFGS: 1 10:57:07 -547.485060 0.932656 BFGS: 2 10:57:08 -547.736993 0.374133 BFGS: 3 10:57:09 -547.813097 0.356209 BFGS: 4 10:57:09 -547.853115 0.169075 BFGS: 5 10:57:10 -547.864974 0.151083 BFGS: 6 10:57:11 -547.871895 0.140854 BFGS: 7 10:57:12 -547.876633 0.131118 BFGS: 8 10:57:12 -547.883861 0.122813 BFGS: 9 10:57:13 -547.893044 0.123407 BFGS: 10 10:57:14 -547.903407 0.129276 BFGS: 11 10:57:15 -547.912195 0.136722 BFGS: 12 10:57:16 -547.918731 0.140243 BFGS: 13 10:57:17 -547.923065 0.137702 BFGS: 14 10:57:17 -547.925973 0.131335 BFGS: 15 10:57:18 -547.928705 0.122927 BFGS: 16 10:57:19 -547.932272 0.111686 BFGS: 17 10:57:20 -547.936779 0.108785 BFGS: 18 10:57:21 -547.941246 0.086578 BFGS: 19 10:57:21 -547.944680 0.078760 BFGS: 20 10:57:22 -547.947370 0.072350 BFGS: 21 10:57:23 -547.949986 0.072091 BFGS: 22 10:57:23 -547.952442 0.055977 BFGS: 23 10:57:24 -547.954481 0.055146 BFGS: 24 10:57:25 -547.956292 0.056040 BFGS: 25 10:57:25 -547.958058 0.057935 BFGS: 26 10:57:26 -547.959470 0.060063 BFGS: 27 10:57:26 -547.960259 0.061177 BFGS: 28 10:57:27 -547.960711 0.061251 BFGS: 29 10:57:28 -547.961212 0.060803 BFGS: 30 10:57:29 -547.962016 0.059775 BFGS: 31 10:57:29 -547.963246 0.057955 BFGS: 32 10:57:30 -547.964901 0.056461 BFGS: 33 10:57:31 -547.966769 0.051087 BFGS: 34 10:57:31 -547.968573 0.062326 BFGS: 35 10:57:32 -547.970186 0.055829 BFGS: 36 10:57:33 -547.971671 0.056482 BFGS: 37 10:57:33 -547.973277 0.063994 BFGS: 38 10:57:34 -547.975247 0.063412 BFGS: 39 10:57:35 -547.977335 0.076119 BFGS: 40 10:57:35 -547.978930 0.051221 BFGS: 41 10:57:36 -547.979888 0.038339 BFGS: 42 10:57:37 -547.980579 0.031369 BFGS: 43 10:57:38 -547.981147 0.036388 BFGS: 44 10:57:38 -547.981586 0.025912 BFGS: 45 10:57:39 -547.981858 0.026395 BFGS: 46 10:57:40 -547.982085 0.027553 BFGS: 47 10:57:41 -547.982353 0.027105 BFGS: 48 10:57:41 -547.982616 0.024803 BFGS: 49 10:57:43 -547.982782 0.020041 BFGS: 50 10:57:43 -547.982871 0.017066 BFGS: 51 10:57:44 -547.982963 0.017111 BFGS: 52 10:57:45 -547.983127 0.022682 BFGS: 53 10:57:46 -547.983402 0.027024 BFGS: 54 10:57:47 -547.983771 0.028300 BFGS: 55 10:57:48 -547.984111 0.030106 BFGS: 56 10:57:48 -547.984374 0.023520 BFGS: 57 10:57:49 -547.984552 0.018389 BFGS: 58 10:57:50 -547.984743 0.021465 BFGS: 59 10:57:51 -547.985015 0.027930 BFGS: 60 10:57:52 -547.985435 0.032499 BFGS: 61 10:57:52 -547.985999 0.034297 BFGS: 62 10:57:53 -547.986490 0.032205 BFGS: 63 10:57:54 -547.986693 0.014896 BFGS: 64 10:57:54 -547.986732 0.009429 BFGS: 65 10:57:55 -547.986742 0.009377 BFGS: 66 10:57:56 -547.986755 0.009177 BFGS: 67 10:57:57 -547.986787 0.010608 BFGS: 68 10:57:58 -547.986847 0.015571 BFGS: 69 10:57:58 -547.986932 0.016085 BFGS: 70 10:57:59 -547.986994 0.009296 BFGS: 71 10:58:00 -547.987013 0.003807 BFGS: 72 10:58:00 -547.987015 0.003797 BFGS: 73 10:58:01 -547.987016 0.003790 BFGS: 74 10:58:02 -547.987019 0.003748 BFGS: 75 10:58:03 -547.987025 0.003624 BFGS: 76 10:58:03 -547.987037 0.004159 BFGS: 77 10:58:04 -547.987059 0.005917 BFGS: 78 10:58:05 -547.987086 0.006600 BFGS: 79 10:58:05 -547.987106 0.004598 BFGS: 80 10:58:06 -547.987113 0.001788 BFGS: 81 10:58:06 -547.987114 0.000832 BFGS: 82 10:58:07 -547.987115 0.000790 BFGS: 83 10:58:08 -547.987115 0.000754 BFGS: 84 10:58:08 -547.987115 0.000732 BFGS: 85 10:58:09 -547.987115 0.000704 BFGS: 86 10:58:10 -547.987115 0.000660 BFGS: 87 10:58:10 -547.987115 0.000636 BFGS: 88 10:58:11 -547.987115 0.001035 BFGS: 89 10:58:12 -547.987116 0.001362 BFGS: 90 10:58:12 -547.987117 0.001251 BFGS: 91 10:58:13 -547.987118 0.000646 BFGS: 92 10:58:13 -547.987118 0.000171 BFGS: 93 10:58:14 -547.987118 0.000047 BFGS: 94 10:58:15 -547.987118 0.000015 BFGS: 95 10:58:16 -547.987118 0.000002 BFGS: 96 10:58:16 -547.987118 0.000000 BFGS: 97 10:58:17 -547.987118 0.000000 BFGS: 98 10:58:17 -547.987118 0.000000 BFGS: 99 10:58:18 -547.987118 0.000000 BFGS: 100 10:58:19 -547.987118 0.000000 Minimization converged after 100 steps. Maximum force component: 6.9350609734064636e-09 eV/Angstrom Maximum stress component: 2.489740688318599e-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', '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 2.76500064e-01 9.74012440e-34] [5.00000000e-01 7.76500064e-01 0.00000000e+00] [1.00000000e+00 7.23499936e-01 0.00000000e+00] [5.00000000e-01 2.23499936e-01 0.00000000e+00] [8.74322726e-01 3.57285045e-34 2.86596197e-01] [1.25677274e-01 1.02081441e-33 7.13403803e-01] [3.74322726e-01 5.00000000e-01 2.86596197e-01] [6.25677274e-01 5.00000000e-01 7.13403803e-01] [7.62884784e-01 7.65610810e-34 6.87665792e-01] [2.37115216e-01 2.04162883e-34 3.12334208e-01] [2.62884784e-01 5.00000000e-01 6.87665792e-01] [7.37115216e-01 5.00000000e-01 3.12334208e-01] [6.90693086e-01 1.64656643e-01 7.71225570e-01] [3.09306914e-01 1.64656643e-01 2.28774430e-01] [1.90693086e-01 6.64656643e-01 7.71225570e-01] [8.09306914e-01 6.64656643e-01 2.28774430e-01] [3.09306914e-01 8.35343357e-01 2.28774430e-01] [6.90693086e-01 8.35343357e-01 7.71225570e-01] [8.09306914e-01 3.35343357e-01 2.28774430e-01] [1.90693086e-01 3.35343357e-01 7.71225570e-01] [3.51708335e-01 6.63951118e-01 1.93174224e-01] [6.48291665e-01 6.63951118e-01 8.06825776e-01] [8.51708335e-01 1.63951118e-01 1.93174224e-01] [1.48291665e-01 1.63951118e-01 8.06825776e-01] [6.48291665e-01 3.36048882e-01 8.06825776e-01] [3.51708335e-01 3.36048882e-01 1.93174224e-01] [1.48291665e-01 8.36048882e-01 8.06825776e-01] [8.51708335e-01 8.36048882e-01 1.93174224e-01] [5.58835221e-01 6.16824584e-01 2.88717220e-01] [4.41164779e-01 6.16824584e-01 7.11282780e-01] [5.88352206e-02 1.16824584e-01 2.88717220e-01] [9.41164779e-01 1.16824584e-01 7.11282780e-01] [4.41164779e-01 3.83175416e-01 7.11282780e-01] [5.58835221e-01 3.83175416e-01 2.88717220e-01] [9.41164779e-01 8.83175416e-01 7.11282780e-01] [5.88352206e-02 8.83175416e-01 2.88717220e-01] [8.26831206e-01 1.28310562e-01 4.86720946e-01] [1.73168794e-01 1.28310562e-01 5.13279054e-01] [3.26831206e-01 6.28310562e-01 4.86720946e-01] [6.73168794e-01 6.28310562e-01 5.13279054e-01] [1.73168794e-01 8.71689438e-01 5.13279054e-01] [8.26831206e-01 8.71689438e-01 4.86720946e-01] [6.73168794e-01 3.71689438e-01 5.13279054e-01] [3.26831206e-01 3.71689438e-01 4.86720946e-01] [3.52670404e-01 7.56767718e-01 1.05404334e-01] [6.47329596e-01 7.56767718e-01 8.94595666e-01] [8.52670404e-01 2.56767718e-01 1.05404334e-01] [1.47329596e-01 2.56767718e-01 8.94595666e-01] [6.47329596e-01 2.43232282e-01 8.94595666e-01] [3.52670404e-01 2.43232282e-01 1.05404334e-01] [1.47329596e-01 7.43232282e-01 8.94595666e-01] [8.52670404e-01 7.43232282e-01 1.05404334e-01] [8.03124705e-01 1.03364264e-01 6.65456455e-01] [1.96875295e-01 1.03364264e-01 3.34543545e-01] [3.03124705e-01 6.03364264e-01 6.65456455e-01] [6.96875295e-01 6.03364264e-01 3.34543545e-01] [1.96875295e-01 8.96635736e-01 3.34543545e-01] [8.03124705e-01 8.96635736e-01 6.65456455e-01] [6.96875295e-01 3.96635736e-01 3.34543545e-01] [3.03124705e-01 3.96635736e-01 6.65456455e-01] [4.01774430e-01 6.03148095e-01 3.12000747e-01] [5.98225570e-01 6.03148095e-01 6.87999253e-01] [9.01774430e-01 1.03148095e-01 3.12000747e-01] [9.82255703e-02 1.03148095e-01 6.87999253e-01] [5.98225570e-01 3.96851905e-01 6.87999253e-01] [4.01774430e-01 3.96851905e-01 3.12000747e-01] [9.82255703e-02 8.96851905e-01 6.87999253e-01] [9.01774430e-01 8.96851905e-01 3.12000747e-01]] cellpar = Cell([[10.462678271740828, -1.5479993825046788e-20, -0.02495644150109485], [-2.3812505112138887e-20, 15.093281747956766, 1.03217167460826e-17], [2.3775819339089614, 5.825320210089057e-18, 8.694517220968326]]) forces = [[ 3.75116287e-30 9.19073475e-48 1.37175295e-29] [ 2.25121749e-30 -2.79058591e-31 -6.86860831e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.40267680e-52 2.79058591e-31 1.90837472e-49] [-8.70631728e-31 5.51839880e-10 3.77382138e-28] [-8.70631728e-31 5.51839880e-10 3.77382138e-28] [ 8.70631728e-31 -5.51839880e-10 -3.77382138e-28] [ 8.70631728e-31 -5.51839880e-10 -3.77382138e-28] [-2.57480093e-10 5.21371434e-29 7.78660285e-11] [ 2.57480093e-10 -5.21371434e-29 -7.78660285e-11] [-2.57480093e-10 5.21371434e-29 7.78660285e-11] [ 2.57480093e-10 -5.21371434e-29 -7.78660285e-11] [ 2.37811570e-10 -7.93774651e-29 -1.18521757e-10] [-2.37811570e-10 7.93774651e-29 1.18521757e-10] [ 2.37811570e-10 -7.93774651e-29 -1.18521757e-10] [-2.37811570e-10 7.93774651e-29 1.18521757e-10] [-2.77516500e-09 4.95712997e-09 5.13999395e-09] [ 2.77516500e-09 4.95712997e-09 -5.13999395e-09] [-2.77516500e-09 4.95712997e-09 5.13999395e-09] [ 2.77516500e-09 4.95712997e-09 -5.13999395e-09] [ 2.77516500e-09 -4.95712997e-09 -5.13999395e-09] [-2.77516500e-09 -4.95712997e-09 5.13999395e-09] [ 2.77516500e-09 -4.95712997e-09 -5.13999395e-09] [-2.77516500e-09 -4.95712997e-09 5.13999395e-09] [ 3.26836906e-09 -6.93506097e-09 5.94064973e-09] [-3.26836906e-09 -6.93506097e-09 -5.94064973e-09] [ 3.26836906e-09 -6.93506097e-09 5.94064973e-09] [-3.26836906e-09 -6.93506097e-09 -5.94064973e-09] [-3.26836906e-09 6.93506097e-09 -5.94064973e-09] [ 3.26836906e-09 6.93506097e-09 5.94064973e-09] [-3.26836906e-09 6.93506097e-09 -5.94064973e-09] [ 3.26836906e-09 6.93506097e-09 5.94064973e-09] [-3.24479754e-09 3.20965229e-11 -5.11179028e-11] [ 3.24479754e-09 3.20965229e-11 5.11179028e-11] [-3.24479754e-09 3.20965229e-11 -5.11179028e-11] [ 3.24479754e-09 3.20965229e-11 5.11179028e-11] [ 3.24479754e-09 -3.20965229e-11 5.11179028e-11] [-3.24479754e-09 -3.20965229e-11 -5.11179028e-11] [ 3.24479754e-09 -3.20965229e-11 5.11179028e-11] [-3.24479754e-09 -3.20965229e-11 -5.11179028e-11] [ 5.15757708e-10 -3.08035027e-10 -4.09138828e-09] [-5.15757708e-10 -3.08035027e-10 4.09138828e-09] [ 5.15757708e-10 -3.08035027e-10 -4.09138828e-09] [-5.15757708e-10 -3.08035027e-10 4.09138828e-09] [-5.15757708e-10 3.08035027e-10 4.09138828e-09] [ 5.15757708e-10 3.08035027e-10 -4.09138828e-09] [-5.15757708e-10 3.08035027e-10 4.09138828e-09] [ 5.15757708e-10 3.08035027e-10 -4.09138828e-09] [-1.20434865e-09 6.06513032e-09 4.82099214e-10] [ 1.20434865e-09 6.06513032e-09 -4.82099214e-10] [-1.20434865e-09 6.06513032e-09 4.82099214e-10] [ 1.20434865e-09 6.06513032e-09 -4.82099214e-10] [ 1.20434865e-09 -6.06513032e-09 -4.82099214e-10] [-1.20434865e-09 -6.06513032e-09 4.82099214e-10] [ 1.20434865e-09 -6.06513032e-09 -4.82099214e-10] [-1.20434865e-09 -6.06513032e-09 4.82099214e-10] [ 6.15653725e-10 -2.65124751e-09 -8.33306322e-10] [-6.15653725e-10 -2.65124751e-09 8.33306322e-10] [ 6.15653725e-10 -2.65124751e-09 -8.33306322e-10] [-6.15653725e-10 -2.65124751e-09 8.33306322e-10] [-6.15653725e-10 2.65124751e-09 8.33306322e-10] [ 6.15653725e-10 2.65124751e-09 -8.33306322e-10] [-6.15653725e-10 2.65124751e-09 8.33306322e-10] [ 6.15653725e-10 2.65124751e-09 -8.33306322e-10] [-1.15604909e-09 3.40043446e-09 -1.66099295e-09] [ 1.15604909e-09 3.40043446e-09 1.66099295e-09] [-1.15604909e-09 3.40043446e-09 -1.66099295e-09] [ 1.15604909e-09 3.40043446e-09 1.66099295e-09] [ 1.15604909e-09 -3.40043446e-09 1.66099295e-09] [-1.15604909e-09 -3.40043446e-09 -1.66099295e-09] [ 1.15604909e-09 -3.40043446e-09 1.66099295e-09] [-1.15604909e-09 -3.40043446e-09 -1.66099295e-09]] stress = [-1.71923019e-11 3.89027880e-12 2.48974069e-11 -8.63803492e-28 4.26168879e-12 -3.89795500e-32] energy per atom = -7.610932198359537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0