element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: A3B4C_mC32_12_3i_g3i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.8739', '0.4450515', '0.65208773', '103.7823', '0.76770464', '0.57385891', '0.73067573', '0.86625988', '0.59734542', '0.31074093', '0.85496382', '0.79450923', '0.89245886', '0.64237984', '0.44699216', '0.088552829', '0.74534866', '0.91903815', '0.042463224'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'Li'] representative atom coordinates = [[0.42614109 0. 0.26932427] [0.13374012 0. 0.40265458] [0.68925907 0. 0.14503618] [0. 0.76770464 0. ] [0.20549077 0. 0.10754114] [0.35762016 0. 0.55300784] [0.91144717 0. 0.25465134] [0.08096185 0. 0.95753678]] spacegroup = 12 cell = [[13.8739, 0, 0], [0, 6.1746, 0], [-2.1552979336392, 0, 8.7865180712982]] ========================================= Step Time Energy fmax BFGS: 0 13:06:12 -109.757733 5.950510 BFGS: 1 13:06:12 -111.480568 2.933378 BFGS: 2 13:06:13 -112.753833 1.938936 BFGS: 3 13:06:13 -113.353203 1.931742 BFGS: 4 13:06:14 -113.629358 1.877952 BFGS: 5 13:06:15 -113.782186 1.802775 BFGS: 6 13:06:15 -113.889481 1.716932 BFGS: 7 13:06:15 -113.982358 1.621549 BFGS: 8 13:06:16 -114.070293 1.518946 BFGS: 9 13:06:16 -114.154845 1.411078 BFGS: 10 13:06:17 -114.235187 1.296603 BFGS: 11 13:06:17 -114.310454 1.176706 BFGS: 12 13:06:18 -114.379786 1.051661 BFGS: 13 13:06:19 -114.442631 0.921717 BFGS: 14 13:06:19 -114.498547 0.787700 BFGS: 15 13:06:19 -114.547229 0.649396 BFGS: 16 13:06:20 -114.588290 0.506929 BFGS: 17 13:06:20 -114.621440 0.359792 BFGS: 18 13:06:20 -114.646200 0.208448 BFGS: 19 13:06:21 -114.662459 0.175887 BFGS: 20 13:06:21 -114.668586 0.186404 BFGS: 21 13:06:21 -114.671622 0.177447 BFGS: 22 13:06:22 -114.675379 0.142419 BFGS: 23 13:06:22 -114.676712 0.121379 BFGS: 24 13:06:23 -114.678918 0.083364 BFGS: 25 13:06:23 -114.681002 0.059870 BFGS: 26 13:06:24 -114.682589 0.044034 BFGS: 27 13:06:24 -114.683082 0.026183 BFGS: 28 13:06:24 -114.683229 0.023760 BFGS: 29 13:06:25 -114.683386 0.025473 BFGS: 30 13:06:25 -114.683593 0.024573 BFGS: 31 13:06:26 -114.683798 0.026413 BFGS: 32 13:06:26 -114.683924 0.031553 BFGS: 33 13:06:26 -114.683997 0.033515 BFGS: 34 13:06:27 -114.684068 0.032311 BFGS: 35 13:06:27 -114.684161 0.027447 BFGS: 36 13:06:28 -114.684274 0.019116 BFGS: 37 13:06:28 -114.684385 0.016619 BFGS: 38 13:06:28 -114.684469 0.015827 BFGS: 39 13:06:29 -114.684517 0.017475 BFGS: 40 13:06:29 -114.684545 0.017051 BFGS: 41 13:06:29 -114.684570 0.015858 BFGS: 42 13:06:30 -114.684603 0.014387 BFGS: 43 13:06:30 -114.684648 0.012875 BFGS: 44 13:06:30 -114.684699 0.012919 BFGS: 45 13:06:31 -114.684741 0.011747 BFGS: 46 13:06:31 -114.684771 0.010105 BFGS: 47 13:06:31 -114.684795 0.008641 BFGS: 48 13:06:32 -114.684814 0.007473 BFGS: 49 13:06:32 -114.684828 0.005494 BFGS: 50 13:06:32 -114.684836 0.004357 BFGS: 51 13:06:33 -114.684841 0.003479 BFGS: 52 13:06:33 -114.684845 0.002247 BFGS: 53 13:06:33 -114.684847 0.001781 BFGS: 54 13:06:34 -114.684848 0.001108 BFGS: 55 13:06:34 -114.684848 0.000873 BFGS: 56 13:06:34 -114.684848 0.000657 BFGS: 57 13:06:35 -114.684848 0.000513 BFGS: 58 13:06:35 -114.684849 0.000448 BFGS: 59 13:06:36 -114.684849 0.000307 BFGS: 60 13:06:36 -114.684849 0.000115 BFGS: 61 13:06:36 -114.684849 0.000038 BFGS: 62 13:06:37 -114.684849 0.000012 BFGS: 63 13:06:37 -114.684849 0.000004 BFGS: 64 13:06:37 -114.684849 0.000002 BFGS: 65 13:06:38 -114.684849 0.000001 BFGS: 66 13:06:38 -114.684849 0.000001 BFGS: 67 13:06:38 -114.684849 0.000001 BFGS: 68 13:06:39 -114.684849 0.000000 BFGS: 69 13:06:39 -114.684849 0.000000 BFGS: 70 13:06:39 -114.684849 0.000000 BFGS: 71 13:06:39 -114.684849 0.000000 BFGS: 72 13:06:40 -114.684849 0.000000 BFGS: 73 13:06:40 -114.684849 0.000000 BFGS: 74 13:06:40 -114.684849 0.000000 BFGS: 75 13:06:40 -114.684849 0.000000 BFGS: 76 13:06:41 -114.684849 0.000000 BFGS: 77 13:06:41 -114.684849 0.000000 BFGS: 78 13:06:41 -114.684849 0.000000 BFGS: 79 13:06:42 -114.684849 0.000000 BFGS: 80 13:06:42 -114.684849 0.000000 BFGS: 81 13:06:42 -114.684849 0.000000 BFGS: 82 13:06:42 -114.684849 0.000000 Minimization converged after 82 steps. Maximum force component: 7.0704695989529975e-09 eV/Angstrom Maximum stress component: 1.312311619717045e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li'] basis = [[4.33399923e-01 0.00000000e+00 2.65469376e-01] [5.66600077e-01 0.00000000e+00 7.34530624e-01] [9.33399923e-01 5.00000000e-01 2.65469376e-01] [6.66000769e-02 5.00000000e-01 7.34530624e-01] [1.34098419e-01 1.60648471e-35 4.13908466e-01] [8.65901581e-01 2.08843012e-34 5.86091534e-01] [6.34098419e-01 5.00000000e-01 4.13908466e-01] [3.65901581e-01 5.00000000e-01 5.86091534e-01] [6.92090494e-01 3.17280730e-34 1.47737215e-01] [3.07909506e-01 4.49815719e-34 8.52262785e-01] [1.92090494e-01 5.00000000e-01 1.47737215e-01] [8.07909506e-01 5.00000000e-01 8.52262785e-01] [3.49624977e-36 7.43216518e-01 0.00000000e+00] [5.00000000e-01 2.43216518e-01 2.37870663e-18] [0.00000000e+00 2.56783482e-01 0.00000000e+00] [5.00000000e-01 7.56783482e-01 2.37870663e-18] [2.12171435e-01 0.00000000e+00 1.22824549e-01] [7.87828565e-01 9.63890826e-35 8.77175451e-01] [7.12171435e-01 5.00000000e-01 1.22824549e-01] [2.87828565e-01 5.00000000e-01 8.77175451e-01] [3.55769129e-01 0.00000000e+00 5.48179367e-01] [6.44230871e-01 0.00000000e+00 4.51820633e-01] [8.55769129e-01 5.00000000e-01 5.48179367e-01] [1.44230871e-01 5.00000000e-01 4.51820633e-01] [9.13915462e-01 0.00000000e+00 2.70877824e-01] [8.60845383e-02 3.53426636e-34 7.29122176e-01] [4.13915462e-01 5.00000000e-01 2.70877824e-01] [5.86084538e-01 5.00000000e-01 7.29122176e-01] [8.57536740e-02 3.53426636e-34 9.55555544e-01] [9.14246326e-01 0.00000000e+00 4.44444557e-02] [5.85753674e-01 5.00000000e-01 9.55555544e-01] [4.14246326e-01 5.00000000e-01 4.44444557e-02]] cellpar = Cell([[13.771398436298707, 8.855457071068531e-19, 0.07188663224274139], [3.965538329284056e-19, 5.994236774109204, 9.912615259635116e-19], [-2.0938425660858853, 1.2137061492101824e-18, 8.740330792725203]]) forces = [[-4.31732755e-09 2.66228751e-28 3.50722728e-09] [ 4.31732755e-09 -2.66228751e-28 -3.50722728e-09] [-4.31732755e-09 2.66228751e-28 3.50722728e-09] [ 4.31732755e-09 -2.66228751e-28 -3.50722728e-09] [ 7.07046960e-09 -1.89766813e-29 -3.03712809e-09] [-7.07046960e-09 1.89766813e-29 3.03712809e-09] [ 7.07046960e-09 -1.89766813e-29 -3.03712809e-09] [-7.07046960e-09 1.89766813e-29 3.03712809e-09] [-2.05553630e-09 -2.14752626e-28 -5.46671269e-10] [ 2.05553630e-09 2.14752626e-28 5.46671269e-10] [-2.05553630e-09 -2.14752626e-28 -5.46671269e-10] [ 2.05553630e-09 2.14771097e-28 5.46671269e-10] [ 1.37199078e-28 2.07387671e-09 3.42955121e-28] [ 1.37199078e-28 2.07387671e-09 3.42955121e-28] [-1.37199078e-28 -2.07387671e-09 -3.42955121e-28] [-1.37199078e-28 -2.07387671e-09 -3.42955121e-28] [ 1.99080833e-09 4.96998504e-28 2.40522568e-09] [-1.99080833e-09 -4.96998504e-28 -2.40522568e-09] [ 1.99080833e-09 4.96998504e-28 2.40522568e-09] [-1.99080833e-09 -4.96998504e-28 -2.40522568e-09] [ 1.63284122e-09 5.35328063e-28 2.80152789e-09] [-1.63284122e-09 -5.35328063e-28 -2.80152789e-09] [ 1.63284122e-09 5.35328063e-28 2.80152789e-09] [-1.63284122e-09 -5.35328063e-28 -2.80152789e-09] [ 4.68298569e-09 3.82375364e-28 5.51749149e-10] [-4.68298569e-09 -3.82375364e-28 -5.51749149e-10] [ 4.68298569e-09 3.82375364e-28 5.51749149e-10] [-4.68298569e-09 -3.82375364e-28 -5.51749149e-10] [ 4.52395719e-09 5.13764405e-28 1.47005226e-09] [-4.52395719e-09 -5.13764405e-28 -1.47005226e-09] [ 4.52395719e-09 5.13764405e-28 1.47005226e-09] [-4.52395719e-09 -5.13764405e-28 -1.47005226e-09]] stress = [ 8.72016266e-11 1.19172825e-10 1.31231162e-10 1.22132734e-30 -1.02289618e-11 -4.32172005e-30] energy per atom = -3.583901520776099 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0