element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 16:25:19 -427.623940 2.754104 BFGS: 1 16:25:19 -428.963931 1.379512 BFGS: 2 16:25:20 -429.474231 0.380714 BFGS: 3 16:25:20 -429.508119 0.271674 BFGS: 4 16:25:20 -429.528653 0.248810 BFGS: 5 16:25:20 -429.538211 0.243862 BFGS: 6 16:25:20 -429.566133 0.249939 BFGS: 7 16:25:20 -429.584244 0.250494 BFGS: 8 16:25:20 -429.607738 0.242527 BFGS: 9 16:25:20 -429.634821 0.257951 BFGS: 10 16:25:20 -429.663293 0.236099 BFGS: 11 16:25:20 -429.692513 0.243665 BFGS: 12 16:25:20 -429.720321 0.215822 BFGS: 13 16:25:20 -429.744583 0.169125 BFGS: 14 16:25:20 -429.763253 0.134640 BFGS: 15 16:25:20 -429.774322 0.121271 BFGS: 16 16:25:20 -429.776820 0.084164 BFGS: 17 16:25:20 -429.778297 0.036991 BFGS: 18 16:25:20 -429.778667 0.038651 BFGS: 19 16:25:20 -429.778948 0.038744 BFGS: 20 16:25:20 -429.779335 0.035696 BFGS: 21 16:25:20 -429.779773 0.028142 BFGS: 22 16:25:20 -429.780068 0.019540 BFGS: 23 16:25:20 -429.780184 0.014807 BFGS: 24 16:25:20 -429.780223 0.013503 BFGS: 25 16:25:20 -429.780245 0.013204 BFGS: 26 16:25:20 -429.780265 0.013070 BFGS: 27 16:25:20 -429.780291 0.012825 BFGS: 28 16:25:20 -429.780330 0.012296 BFGS: 29 16:25:20 -429.780387 0.011427 BFGS: 30 16:25:20 -429.780452 0.010423 BFGS: 31 16:25:20 -429.780516 0.009600 BFGS: 32 16:25:20 -429.780584 0.009048 BFGS: 33 16:25:20 -429.780669 0.009779 BFGS: 34 16:25:20 -429.780765 0.012824 BFGS: 35 16:25:20 -429.780836 0.010648 BFGS: 36 16:25:20 -429.780870 0.005680 BFGS: 37 16:25:21 -429.780891 0.007009 BFGS: 38 16:25:21 -429.780918 0.008535 BFGS: 39 16:25:21 -429.780954 0.007913 BFGS: 40 16:25:21 -429.780994 0.007031 BFGS: 41 16:25:22 -429.781034 0.006754 BFGS: 42 16:25:22 -429.781069 0.006500 BFGS: 43 16:25:22 -429.781094 0.005768 BFGS: 44 16:25:22 -429.781105 0.002938 BFGS: 45 16:25:23 -429.781108 0.001551 BFGS: 46 16:25:23 -429.781109 0.001440 BFGS: 47 16:25:23 -429.781111 0.001516 BFGS: 48 16:25:23 -429.781112 0.001634 BFGS: 49 16:25:23 -429.781115 0.002003 BFGS: 50 16:25:23 -429.781117 0.002506 BFGS: 51 16:25:23 -429.781122 0.002649 BFGS: 52 16:25:23 -429.781127 0.003247 BFGS: 53 16:25:24 -429.781132 0.002489 BFGS: 54 16:25:24 -429.781134 0.000920 BFGS: 55 16:25:24 -429.781134 0.000134 BFGS: 56 16:25:24 -429.781134 0.000015 BFGS: 57 16:25:24 -429.781134 0.000003 BFGS: 58 16:25:24 -429.781134 0.000001 BFGS: 59 16:25:25 -429.781134 0.000000 BFGS: 60 16:25:25 -429.781134 0.000000 BFGS: 61 16:25:25 -429.781134 0.000000 BFGS: 62 16:25:25 -429.781134 0.000000 BFGS: 63 16:25:25 -429.781134 0.000000 Minimization converged after 63 steps. Maximum force component: 7.51181362696352e-09 eV/Angstrom Maximum stress component: 6.973456181982977e-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 = [[5.00000000e-01 6.93634307e-01 5.00000000e-01] [5.00000000e-01 3.06365693e-01 5.00000000e-01] [8.06365693e-01 1.00000000e+00 5.00000000e-01] [1.93634307e-01 3.00610647e-11 5.00000000e-01] [3.00617309e-11 8.06365693e-01 5.00000000e-01] [1.00000000e+00 1.93634307e-01 5.00000000e-01] [6.93634307e-01 5.00000000e-01 5.00000000e-01] [3.06365693e-01 5.00000000e-01 5.00000000e-01] [8.24559907e-01 1.75440093e-01 8.65635402e-01] [1.75440093e-01 8.24559907e-01 8.65635402e-01] [3.24559907e-01 3.24559907e-01 8.65635402e-01] [6.75440093e-01 6.75440093e-01 8.65635402e-01] [6.75440093e-01 3.24559907e-01 1.34364598e-01] [3.24559907e-01 6.75440093e-01 1.34364598e-01] [1.75440093e-01 1.75440093e-01 1.34364598e-01] [8.24559907e-01 8.24559907e-01 1.34364598e-01] [5.00000000e-01 8.11687416e-01 1.00000000e+00] [5.00000000e-01 1.88312584e-01 1.00000000e+00] [6.88312584e-01 1.00000000e+00 1.00000000e+00] [3.11687416e-01 5.52946577e-11 1.00000000e+00] [5.52955459e-11 6.88312584e-01 1.91628269e-10] [1.00000000e+00 3.11687416e-01 1.91628269e-10] [8.11687416e-01 5.00000000e-01 1.91628269e-10] [1.88312584e-01 5.00000000e-01 1.91628269e-10] [6.44260634e-01 1.44260634e-01 5.00000000e-01] [3.55739366e-01 8.55739366e-01 5.00000000e-01] [3.55739366e-01 1.44260634e-01 5.00000000e-01] [6.44260634e-01 8.55739366e-01 5.00000000e-01] [8.55739366e-01 3.55739366e-01 5.00000000e-01] [1.44260634e-01 6.44260634e-01 5.00000000e-01] [1.44260634e-01 3.55739366e-01 5.00000000e-01] [8.55739366e-01 6.44260634e-01 5.00000000e-01] [5.82703831e-01 7.62545450e-01 7.29707848e-01] [4.17296169e-01 2.37454550e-01 7.29707848e-01] [7.37454550e-01 8.27038313e-02 7.29707848e-01] [2.62545450e-01 9.17296169e-01 7.29707848e-01] [9.17296169e-01 7.37454550e-01 2.70292152e-01] [8.27038313e-02 2.62545450e-01 2.70292152e-01] [7.62545450e-01 4.17296169e-01 2.70292152e-01] [2.37454550e-01 5.82703831e-01 2.70292152e-01] [5.82703831e-01 2.37454550e-01 2.70292152e-01] [4.17296169e-01 7.62545450e-01 2.70292152e-01] [2.62545450e-01 8.27038314e-02 2.70292152e-01] [7.37454550e-01 9.17296169e-01 2.70292152e-01] [9.17296169e-01 2.62545450e-01 7.29707848e-01] [8.27038314e-02 7.37454550e-01 7.29707848e-01] [2.37454550e-01 4.17296169e-01 7.29707848e-01] [7.62545450e-01 5.82703831e-01 7.29707848e-01]] cellpar = Cell([[11.655329989018302, 1.0478112195880037e-18, -3.603058739691211e-35], [-1.0478112195880033e-18, 11.6553299890183, 1.101184219618641e-18], [1.3484035428907142e-35, 4.108124587923895e-19, 4.327058884651612]]) forces = [[ 6.26580789e-09 -2.40236266e-10 -5.20230705e-09] [-6.26580789e-09 2.40236266e-10 -5.20230705e-09] [ 2.40236266e-10 6.26580789e-09 -5.20230705e-09] [-2.40236266e-10 -6.26580789e-09 -5.20230705e-09] [-6.26580789e-09 2.40236266e-10 5.20230705e-09] [ 6.26580789e-09 -2.40236266e-10 5.20230705e-09] [-2.40236266e-10 -6.26580789e-09 5.20230705e-09] [ 2.40236266e-10 6.26580789e-09 5.20230705e-09] [-2.39464351e-09 -2.87900946e-09 -1.90328613e-09] [ 2.39464351e-09 2.87900946e-09 -1.90328613e-09] [ 2.87900946e-09 -2.39464351e-09 -1.90328613e-09] [-2.87900946e-09 2.39464351e-09 -1.90328613e-09] [ 2.39464351e-09 2.87900946e-09 1.90328613e-09] [-2.39464351e-09 -2.87900946e-09 1.90328613e-09] [-2.87900946e-09 2.39464351e-09 1.90328613e-09] [ 2.87900946e-09 -2.39464351e-09 1.90328613e-09] [ 3.76099055e-09 1.32893966e-09 7.51181363e-09] [-3.76099055e-09 -1.32893966e-09 7.51181363e-09] [-1.32893966e-09 3.76099055e-09 7.51181363e-09] [ 1.32893966e-09 -3.76099055e-09 7.51181363e-09] [-3.76099055e-09 -1.32893966e-09 -7.51181363e-09] [ 3.76099055e-09 1.32893966e-09 -7.51181363e-09] [ 1.32893966e-09 -3.76099055e-09 -7.51181363e-09] [-1.32893966e-09 3.76099055e-09 -7.51181363e-09] [ 4.98161562e-09 -3.28764144e-09 -7.10193096e-09] [-4.98161562e-09 3.28764144e-09 -7.10193096e-09] [ 3.28764144e-09 4.98161562e-09 -7.10193096e-09] [-3.28764144e-09 -4.98161562e-09 -7.10193096e-09] [-4.98161562e-09 3.28764144e-09 7.10193096e-09] [ 4.98161562e-09 -3.28764144e-09 7.10193096e-09] [-3.28764144e-09 -4.98161562e-09 7.10193096e-09] [ 3.28764144e-09 4.98161562e-09 7.10193096e-09] [ 3.50756910e-11 7.97732001e-10 2.15988755e-09] [-3.50756910e-11 -7.97732001e-10 2.15988755e-09] [-7.97732001e-10 3.50756910e-11 2.15988755e-09] [ 7.97732001e-10 -3.50756910e-11 2.15988755e-09] [-3.50756910e-11 -7.97732001e-10 -2.15988755e-09] [ 3.50756910e-11 7.97732001e-10 -2.15988755e-09] [ 7.97732001e-10 -3.50756910e-11 -2.15988755e-09] [-7.97732001e-10 3.50756910e-11 -2.15988755e-09] [ 1.55556196e-09 -1.10769487e-09 6.33898763e-09] [-1.55556196e-09 1.10769487e-09 6.33898763e-09] [ 1.10769487e-09 1.55556196e-09 6.33898763e-09] [-1.10769487e-09 -1.55556196e-09 6.33898763e-09] [-1.55556196e-09 1.10769487e-09 -6.33898763e-09] [ 1.55556196e-09 -1.10769487e-09 -6.33898763e-09] [-1.10769487e-09 -1.55556196e-09 -6.33898763e-09] [ 1.10769487e-09 1.55556196e-09 -6.33898763e-09]] stress = [-1.37873659e-11 -1.37873659e-11 -6.97345618e-11 6.18575777e-28 1.30133434e-47 -5.28699280e-48] energy per atom = -8.953773619930026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_85_4g_2g, while relaxed is A2B_tP48_125_iklm_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.