element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', '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: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 18:01:07 -431.158278 1.0733 BFGS: 1 18:01:07 -431.423777 0.7700 BFGS: 2 18:01:07 -431.587055 0.6891 BFGS: 3 18:01:07 -431.623703 0.6511 BFGS: 4 18:01:07 -431.680490 0.5983 BFGS: 5 18:01:07 -431.744299 0.5623 BFGS: 6 18:01:07 -431.810867 0.5428 BFGS: 7 18:01:07 -431.880436 0.5323 BFGS: 8 18:01:07 -431.952036 0.5296 BFGS: 9 18:01:07 -432.024811 0.5563 BFGS: 10 18:01:07 -432.098128 0.5744 BFGS: 11 18:01:07 -432.171575 0.5864 BFGS: 12 18:01:07 -432.244806 0.5938 BFGS: 13 18:01:07 -432.317562 0.5980 BFGS: 14 18:01:07 -432.389681 0.5995 BFGS: 15 18:01:07 -432.460987 0.5986 BFGS: 16 18:01:07 -432.531359 0.5957 BFGS: 17 18:01:07 -432.600690 0.5909 BFGS: 18 18:01:07 -432.668822 0.5843 BFGS: 19 18:01:07 -432.735780 0.5774 BFGS: 20 18:01:07 -432.801476 0.5792 BFGS: 21 18:01:07 -432.865861 0.5803 BFGS: 22 18:01:07 -432.928903 0.5807 BFGS: 23 18:01:07 -432.990601 0.5798 BFGS: 24 18:01:07 -433.050927 0.5777 BFGS: 25 18:01:07 -433.109866 0.5736 BFGS: 26 18:01:07 -433.167426 0.5680 BFGS: 27 18:01:07 -433.223573 0.5615 BFGS: 28 18:01:07 -433.278265 0.5539 BFGS: 29 18:01:07 -433.331473 0.5452 BFGS: 30 18:01:07 -433.383175 0.5353 BFGS: 31 18:01:07 -433.433346 0.5241 BFGS: 32 18:01:07 -433.481960 0.5117 BFGS: 33 18:01:07 -433.528985 0.4979 BFGS: 34 18:01:07 -433.574383 0.4828 BFGS: 35 18:01:07 -433.618108 0.4663 BFGS: 36 18:01:07 -433.660130 0.4480 BFGS: 37 18:01:07 -433.700437 0.4282 BFGS: 38 18:01:07 -433.738984 0.4073 BFGS: 39 18:01:07 -433.775696 0.3854 BFGS: 40 18:01:07 -433.810476 0.3620 BFGS: 41 18:01:07 -433.843295 0.3375 BFGS: 42 18:01:07 -433.874068 0.3113 BFGS: 43 18:01:07 -433.902733 0.2837 BFGS: 44 18:01:07 -433.929233 0.2547 BFGS: 45 18:01:07 -433.953515 0.2244 BFGS: 46 18:01:07 -433.975531 0.1925 BFGS: 47 18:01:07 -433.995267 0.1588 BFGS: 48 18:01:07 -434.012750 0.1278 BFGS: 49 18:01:07 -434.028104 0.1345 BFGS: 50 18:01:07 -434.041505 0.1397 BFGS: 51 18:01:07 -434.053217 0.1432 BFGS: 52 18:01:07 -434.063928 0.1442 BFGS: 53 18:01:07 -434.074825 0.1421 BFGS: 54 18:01:07 -434.087794 0.1359 BFGS: 55 18:01:07 -434.105489 0.1879 BFGS: 56 18:01:07 -434.131261 0.2502 BFGS: 57 18:01:07 -434.168532 0.3193 BFGS: 58 18:01:07 -434.222521 0.3952 BFGS: 59 18:01:07 -434.290137 0.4633 BFGS: 60 18:01:07 -434.351460 0.4902 BFGS: 61 18:01:07 -434.402755 0.4866 BFGS: 62 18:01:07 -434.442409 0.4209 BFGS: 63 18:01:07 -434.467119 0.3499 BFGS: 64 18:01:07 -434.484295 0.2884 BFGS: 65 18:01:07 -434.494985 0.2690 BFGS: 66 18:01:07 -434.506179 0.2674 BFGS: 67 18:01:07 -434.516030 0.2739 BFGS: 68 18:01:07 -434.526323 0.2814 BFGS: 69 18:01:07 -434.538014 0.2867 BFGS: 70 18:01:07 -434.551662 0.2885 BFGS: 71 18:01:07 -434.567432 0.2867 BFGS: 72 18:01:07 -434.585211 0.2815 BFGS: 73 18:01:07 -434.604820 0.2736 BFGS: 74 18:01:07 -434.625785 0.2635 BFGS: 75 18:01:07 -434.647674 0.2515 BFGS: 76 18:01:07 -434.669911 0.2383 BFGS: 77 18:01:07 -434.692109 0.2245 BFGS: 78 18:01:07 -434.713481 0.2106 BFGS: 79 18:01:07 -434.733382 0.1970 BFGS: 80 18:01:08 -434.751909 0.1850 BFGS: 81 18:01:08 -434.769142 0.1831 BFGS: 82 18:01:08 -434.785056 0.1793 BFGS: 83 18:01:08 -434.799602 0.1742 BFGS: 84 18:01:08 -434.812876 0.1674 BFGS: 85 18:01:08 -434.824946 0.1593 BFGS: 86 18:01:08 -434.835847 0.1500 BFGS: 87 18:01:08 -434.845549 0.1395 BFGS: 88 18:01:08 -434.854039 0.1278 BFGS: 89 18:01:08 -434.861292 0.1147 BFGS: 90 18:01:08 -434.867282 0.1002 BFGS: 91 18:01:08 -434.871978 0.0842 BFGS: 92 18:01:08 -434.875351 0.0662 BFGS: 93 18:01:08 -434.877367 0.0456 BFGS: 94 18:01:08 -434.878039 0.0298 BFGS: 95 18:01:08 -434.878383 0.0214 BFGS: 96 18:01:08 -434.879086 0.0270 BFGS: 97 18:01:08 -434.879489 0.0338 BFGS: 98 18:01:08 -434.879701 0.0304 BFGS: 99 18:01:08 -434.879837 0.0235 BFGS: 100 18:01:08 -434.880027 0.0131 BFGS: 101 18:01:08 -434.880184 0.0136 BFGS: 102 18:01:08 -434.880287 0.0157 BFGS: 103 18:01:08 -434.880352 0.0139 BFGS: 104 18:01:08 -434.880433 0.0102 BFGS: 105 18:01:08 -434.880535 0.0076 BFGS: 106 18:01:08 -434.880624 0.0097 BFGS: 107 18:01:08 -434.880678 0.0094 BFGS: 108 18:01:08 -434.880711 0.0084 BFGS: 109 18:01:08 -434.880742 0.0062 BFGS: 110 18:01:08 -434.880771 0.0044 BFGS: 111 18:01:08 -434.880789 0.0032 BFGS: 112 18:01:08 -434.880798 0.0025 BFGS: 113 18:01:08 -434.880803 0.0018 BFGS: 114 18:01:08 -434.880806 0.0019 BFGS: 115 18:01:08 -434.880808 0.0015 BFGS: 116 18:01:08 -434.880809 0.0011 BFGS: 117 18:01:08 -434.880810 0.0012 BFGS: 118 18:01:08 -434.880812 0.0017 BFGS: 119 18:01:08 -434.880814 0.0017 BFGS: 120 18:01:08 -434.880815 0.0010 BFGS: 121 18:01:08 -434.880815 0.0006 BFGS: 122 18:01:08 -434.880815 0.0006 BFGS: 123 18:01:08 -434.880815 0.0006 BFGS: 124 18:01:08 -434.880815 0.0006 BFGS: 125 18:01:08 -434.880815 0.0007 BFGS: 126 18:01:08 -434.880815 0.0007 BFGS: 127 18:01:08 -434.880816 0.0008 BFGS: 128 18:01:08 -434.880816 0.0009 BFGS: 129 18:01:08 -434.880816 0.0010 BFGS: 130 18:01:08 -434.880817 0.0011 BFGS: 131 18:01:08 -434.880818 0.0015 BFGS: 132 18:01:08 -434.880819 0.0020 BFGS: 133 18:01:08 -434.880823 0.0029 BFGS: 134 18:01:08 -434.880827 0.0033 BFGS: 135 18:01:08 -434.880833 0.0027 BFGS: 136 18:01:08 -434.880837 0.0019 BFGS: 137 18:01:08 -434.880838 0.0010 BFGS: 138 18:01:08 -434.880839 0.0005 BFGS: 139 18:01:08 -434.880839 0.0002 BFGS: 140 18:01:08 -434.880839 0.0001 BFGS: 141 18:01:08 -434.880839 0.0000 BFGS: 142 18:01:08 -434.880839 0.0000 BFGS: 143 18:01:08 -434.880839 0.0000 BFGS: 144 18:01:08 -434.880839 0.0000 BFGS: 145 18:01:08 -434.880839 0.0000 BFGS: 146 18:01:08 -434.880839 0.0000 BFGS: 147 18:01:08 -434.880839 0.0000 BFGS: 148 18:01:08 -434.880839 0.0000 BFGS: 149 18:01:08 -434.880839 0.0000 Minimization converged after 149 steps. Maximum force component: 1.9273993224458615e-09 eV/Angstrom Maximum stress component: 2.0937751178573135e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.54669792e-01 3.28274224e-01 0.00000000e+00] [6.45330208e-01 6.71725776e-01 3.09347926e-35] [1.45330208e-01 8.28274224e-01 0.00000000e+00] [8.54669792e-01 1.71725776e-01 1.38862537e-34] [1.71725776e-01 1.45330208e-01 5.00000000e-01] [8.28274224e-01 8.54669792e-01 5.00000000e-01] [3.28274224e-01 6.45330208e-01 5.00000000e-01] [6.71725776e-01 3.54669792e-01 5.00000000e-01] [6.46776392e-01 8.53223608e-01 2.50000000e-01] [3.53223608e-01 1.46776392e-01 2.50000000e-01] [8.53223608e-01 3.53223608e-01 7.50000000e-01] [1.46776392e-01 6.46776392e-01 7.50000000e-01] [3.53223608e-01 1.46776392e-01 7.50000000e-01] [6.46776392e-01 8.53223608e-01 7.50000000e-01] [1.46776392e-01 6.46776392e-01 2.50000000e-01] [8.53223608e-01 3.53223608e-01 2.50000000e-01] [9.24095159e-01 8.25926509e-01 2.00517034e-01] [7.59048410e-02 1.74073491e-01 2.00517034e-01] [5.75904841e-01 3.25926509e-01 7.99482966e-01] [4.24095159e-01 6.74073491e-01 7.99482966e-01] [7.59048410e-02 1.74073491e-01 7.99482966e-01] [9.24095159e-01 8.25926509e-01 7.99482966e-01] [4.24095159e-01 6.74073491e-01 2.00517034e-01] [5.75904841e-01 3.25926509e-01 2.00517034e-01] [6.74073491e-01 5.75904841e-01 2.99482966e-01] [3.25926509e-01 4.24095159e-01 2.99482966e-01] [8.25926509e-01 7.59048409e-02 7.00517034e-01] [1.74073491e-01 9.24095159e-01 7.00517034e-01] [3.25926509e-01 4.24095159e-01 7.00517034e-01] [6.74073491e-01 5.75904841e-01 7.00517034e-01] [1.74073491e-01 9.24095159e-01 2.99482966e-01] [8.25926509e-01 7.59048409e-02 2.99482966e-01] [8.03427156e-01 9.03931395e-01 3.13470895e-01] [1.96572844e-01 9.60686053e-02 3.13470895e-01] [6.96572844e-01 4.03931395e-01 6.86529105e-01] [3.03427156e-01 5.96068605e-01 6.86529105e-01] [1.96572844e-01 9.60686053e-02 6.86529105e-01] [8.03427156e-01 9.03931395e-01 6.86529105e-01] [3.03427156e-01 5.96068605e-01 3.13470895e-01] [6.96572844e-01 4.03931395e-01 3.13470895e-01] [5.96068605e-01 6.96572844e-01 1.86529105e-01] [4.03931395e-01 3.03427156e-01 1.86529105e-01] [9.03931395e-01 1.96572844e-01 8.13470895e-01] [9.60686053e-02 8.03427156e-01 8.13470895e-01] [4.03931395e-01 3.03427156e-01 8.13470895e-01] [5.96068605e-01 6.96572844e-01 8.13470895e-01] [9.60686053e-02 8.03427156e-01 1.86529105e-01] [9.03931395e-01 1.96572844e-01 1.86529105e-01]] cellpar = Cell([[9.209611135491004, 1.442643172541538e-37, 0.0], [5.517665753243948e-36, 9.209611134534885, 0.0], [0.0, 0.0, 8.152282853076283]]) forces = [[-2.31249354e-10 -7.97208096e-11 0.00000000e+00] [ 2.31249354e-10 7.97208096e-11 0.00000000e+00] [ 2.31249354e-10 -7.97208096e-11 0.00000000e+00] [-2.31249354e-10 7.97208096e-11 0.00000000e+00] [-7.58459967e-10 9.47103150e-10 0.00000000e+00] [ 7.58459967e-10 -9.47103150e-10 0.00000000e+00] [ 7.58459967e-10 9.47103150e-10 0.00000000e+00] [-7.58459967e-10 -9.47103150e-10 0.00000000e+00] [-6.18099848e-10 -1.04167994e-09 -1.06571913e-09] [ 6.18099848e-10 1.04167994e-09 -1.06571913e-09] [ 6.18099848e-10 -1.04167994e-09 1.06571913e-09] [-6.18099848e-10 1.04167994e-09 1.06571913e-09] [ 6.18099848e-10 1.04167994e-09 1.06571913e-09] [-6.18099848e-10 -1.04167994e-09 1.06571913e-09] [-6.18099848e-10 1.04167994e-09 -1.06571913e-09] [ 6.18099848e-10 -1.04167994e-09 -1.06571913e-09] [ 8.58169698e-10 -5.61179633e-10 -5.37271026e-10] [-8.58169698e-10 5.61179633e-10 -5.37271026e-10] [-8.58169698e-10 -5.61179633e-10 5.37271026e-10] [ 8.58169698e-10 5.61179633e-10 5.37271026e-10] [-8.58169698e-10 5.61179633e-10 5.37271026e-10] [ 8.58169698e-10 -5.61179633e-10 5.37271026e-10] [ 8.58169698e-10 5.61179633e-10 -5.37271026e-10] [-8.58169698e-10 -5.61179633e-10 -5.37271026e-10] [-4.32325730e-10 1.92739932e-09 -8.81517208e-10] [ 4.32325730e-10 -1.92739932e-09 -8.81517208e-10] [ 4.32325730e-10 1.92739932e-09 8.81517208e-10] [-4.32325730e-10 -1.92739932e-09 8.81517208e-10] [ 4.32325730e-10 -1.92739932e-09 8.81517208e-10] [-4.32325730e-10 1.92739932e-09 8.81517208e-10] [-4.32325730e-10 -1.92739932e-09 -8.81517208e-10] [ 4.32325730e-10 1.92739932e-09 -8.81517208e-10] [-3.17027115e-10 -2.46042425e-10 1.38417504e-09] [ 3.17027115e-10 2.46042425e-10 1.38417504e-09] [ 3.17027115e-10 -2.46042425e-10 -1.38417504e-09] [-3.17027115e-10 2.46042425e-10 -1.38417504e-09] [ 3.17027115e-10 2.46042425e-10 -1.38417504e-09] [-3.17027115e-10 -2.46042425e-10 -1.38417504e-09] [-3.17027115e-10 2.46042425e-10 1.38417504e-09] [ 3.17027115e-10 -2.46042425e-10 1.38417504e-09] [-2.22199405e-10 1.55861108e-10 1.42102110e-09] [ 2.22199405e-10 -1.55861108e-10 1.42102110e-09] [ 2.22199405e-10 1.55861108e-10 -1.42102110e-09] [-2.22199405e-10 -1.55861108e-10 -1.42102110e-09] [ 2.22199405e-10 -1.55861108e-10 -1.42102110e-09] [-2.22199405e-10 1.55861108e-10 -1.42102110e-09] [-2.22199405e-10 -1.55861108e-10 1.42102110e-09] [ 2.22199405e-10 1.55861108e-10 1.42102110e-09]] stress = [ 2.09377512e-11 -9.03426930e-13 5.01521752e-12 0.00000000e+00 0.00000000e+00 4.65037368e-33] energy per atom = -9.06001747880009 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP48_55_gh3i_2i, while relaxed is A2B_tP48_135_ghi_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.