element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: AB4C3_mC32_12_i_gij_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3721', '0.54518371', '0.77190733', '68.0267', '0.25064102', '0.33618316', '0.76459751', '0.18666712', '0.22352173', '0.0012702744', '0.81100347', '0.38953483', '0.17025847', '0.20618846', '0.46328175', '0.12268976', '0.25028773', '0.63695082'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'F', 'F', 'F', 'Li', 'Li', 'Li'] representative atom coordinates = [[0.66381684 0. 0.23540249] [0. 0.25064102 0. ] [0.81333288 0. 0.77647827] [0.87731024 0.25028773 0.36304918] [0.99872973 0. 0.18899653] [0.61046517 0. 0.82974153] [0.79381154 0. 0.53671825]] spacegroup = 12 cell = [[10.3721, 0, 0], [0, 5.6547, 0], [2.9957531582983, 0, 7.4247089306279]] ========================================= Step Time Energy fmax BFGS: 0 10:53:27 -113.520422 2.9212 BFGS: 1 10:53:27 -114.469776 2.5986 BFGS: 2 10:53:27 -115.151827 2.3702 BFGS: 3 10:53:27 -115.596493 2.1639 BFGS: 4 10:53:27 -115.921579 1.9691 BFGS: 5 10:53:27 -116.184294 1.7777 BFGS: 6 10:53:28 -116.411666 1.5876 BFGS: 7 10:53:28 -116.617293 1.3981 BFGS: 8 10:53:28 -116.807292 1.2114 BFGS: 9 10:53:28 -116.984255 1.0261 BFGS: 10 10:53:28 -117.149030 0.8546 BFGS: 11 10:53:28 -117.301433 0.8608 BFGS: 12 10:53:28 -117.441237 0.8601 BFGS: 13 10:53:28 -117.568331 0.8541 BFGS: 14 10:53:28 -117.683576 0.8443 BFGS: 15 10:53:29 -117.788637 0.8334 BFGS: 16 10:53:29 -117.886529 0.8246 BFGS: 17 10:53:29 -117.980521 0.8160 BFGS: 18 10:53:29 -118.073821 0.8094 BFGS: 19 10:53:29 -118.161672 0.8062 BFGS: 20 10:53:29 -118.247097 0.8013 BFGS: 21 10:53:29 -118.331743 0.7917 BFGS: 22 10:53:29 -118.414690 0.7792 BFGS: 23 10:53:29 -118.495175 0.7604 BFGS: 24 10:53:29 -118.572277 0.7330 BFGS: 25 10:53:29 -118.645334 0.7202 BFGS: 26 10:53:29 -118.714331 0.6822 BFGS: 27 10:53:30 -118.780042 0.6140 BFGS: 28 10:53:30 -118.843550 0.5192 BFGS: 29 10:53:30 -118.905763 0.4440 BFGS: 30 10:53:30 -118.965741 0.3589 BFGS: 31 10:53:30 -119.018664 0.2676 BFGS: 32 10:53:30 -119.046999 0.2070 BFGS: 33 10:53:30 -119.057962 0.2052 BFGS: 34 10:53:30 -119.070287 0.2095 BFGS: 35 10:53:30 -119.078269 0.2040 BFGS: 36 10:53:31 -119.086712 0.1710 BFGS: 37 10:53:31 -119.092225 0.1254 BFGS: 38 10:53:32 -119.096050 0.1128 BFGS: 39 10:53:32 -119.098559 0.1061 BFGS: 40 10:53:32 -119.101561 0.0979 BFGS: 41 10:53:33 -119.104625 0.0992 BFGS: 42 10:53:33 -119.107670 0.0839 BFGS: 43 10:53:34 -119.110460 0.0918 BFGS: 44 10:53:34 -119.112928 0.0763 BFGS: 45 10:53:35 -119.114663 0.0939 BFGS: 46 10:53:35 -119.115916 0.0752 BFGS: 47 10:53:35 -119.116789 0.0784 BFGS: 48 10:53:36 -119.117467 0.0780 BFGS: 49 10:53:36 -119.118038 0.0747 BFGS: 50 10:53:37 -119.118667 0.0699 BFGS: 51 10:53:37 -119.119606 0.0745 BFGS: 52 10:53:38 -119.121043 0.0801 BFGS: 53 10:53:38 -119.122965 0.0830 BFGS: 54 10:53:39 -119.124839 0.0814 BFGS: 55 10:53:39 -119.126297 0.0768 BFGS: 56 10:53:40 -119.127368 0.0726 BFGS: 57 10:53:41 -119.128232 0.0701 BFGS: 58 10:53:41 -119.128935 0.0691 BFGS: 59 10:53:41 -119.129567 0.0676 BFGS: 60 10:53:42 -119.130344 0.0630 BFGS: 61 10:53:42 -119.131436 0.0510 BFGS: 62 10:53:43 -119.132646 0.0479 BFGS: 63 10:53:43 -119.133512 0.0351 BFGS: 64 10:53:44 -119.133820 0.0153 BFGS: 65 10:53:44 -119.133887 0.0140 BFGS: 66 10:53:45 -119.133910 0.0129 BFGS: 67 10:53:46 -119.133928 0.0122 BFGS: 68 10:53:46 -119.133950 0.0111 BFGS: 69 10:53:46 -119.133983 0.0089 BFGS: 70 10:53:47 -119.134024 0.0055 BFGS: 71 10:53:47 -119.134053 0.0049 BFGS: 72 10:53:48 -119.134062 0.0025 BFGS: 73 10:53:48 -119.134063 0.0007 BFGS: 74 10:53:48 -119.134063 0.0002 BFGS: 75 10:53:49 -119.134063 0.0001 BFGS: 76 10:53:49 -119.134063 0.0000 BFGS: 77 10:53:50 -119.134063 0.0000 BFGS: 78 10:53:50 -119.134063 0.0000 BFGS: 79 10:53:51 -119.134063 0.0000 BFGS: 80 10:53:51 -119.134063 0.0000 BFGS: 81 10:53:52 -119.134063 0.0000 BFGS: 82 10:53:52 -119.134063 0.0000 BFGS: 83 10:53:53 -119.134063 0.0000 BFGS: 84 10:53:53 -119.134063 0.0000 Minimization converged after 84 steps. Maximum force component: 8.037316533316484e-09 eV/Angstrom Maximum stress component: 8.837496829283565e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[6.79484757e-01 0.00000000e+00 2.44015675e-01] [3.20515243e-01 0.00000000e+00 7.55984325e-01] [1.79484757e-01 5.00000000e-01 2.44015675e-01] [8.20515243e-01 5.00000000e-01 7.55984325e-01] [1.03652879e-16 2.51108459e-01 1.00000000e+00] [5.00000000e-01 7.51108459e-01 1.00000000e+00] [1.03652879e-16 7.48891541e-01 1.00000000e+00] [5.00000000e-01 2.48891541e-01 1.00000000e+00] [7.96626060e-01 0.00000000e+00 8.23085040e-01] [2.03373940e-01 0.00000000e+00 1.76914960e-01] [2.96626060e-01 5.00000000e-01 8.23085040e-01] [7.03373940e-01 5.00000000e-01 1.76914960e-01] [8.99150331e-01 2.55620429e-01 3.68705552e-01] [1.00849669e-01 2.55620429e-01 6.31294448e-01] [3.99150331e-01 7.55620429e-01 3.68705552e-01] [6.00849669e-01 7.55620429e-01 6.31294448e-01] [1.00849669e-01 7.44379571e-01 6.31294448e-01] [8.99150331e-01 7.44379571e-01 3.68705552e-01] [6.00849669e-01 2.44379571e-01 6.31294448e-01] [3.99150331e-01 2.44379571e-01 3.68705552e-01] [1.28466354e-02 0.00000000e+00 1.75649115e-01] [9.87153365e-01 0.00000000e+00 8.24350885e-01] [5.12846635e-01 5.00000000e-01 1.75649115e-01] [4.87153365e-01 5.00000000e-01 8.24350885e-01] [6.05352837e-01 0.00000000e+00 8.21898125e-01] [3.94647163e-01 2.46383872e-35 1.78101875e-01] [1.05352837e-01 5.00000000e-01 8.21898125e-01] [8.94647163e-01 5.00000000e-01 1.78101875e-01] [8.44099824e-01 0.00000000e+00 5.45668905e-01] [1.55900176e-01 0.00000000e+00 4.54331095e-01] [3.44099824e-01 5.00000000e-01 5.45668905e-01] [6.55900176e-01 5.00000000e-01 4.54331095e-01]] cellpar = Cell([[10.397988798842094, 5.1938191208821094e-21, -0.19720650562495703], [-1.0732879249129435e-20, 5.8625893330485015, 1.925613892904111e-18], [2.858930793704258, 2.4152476817987387e-18, 7.097724333873942]]) forces = [[-5.36698996e-09 -5.33359547e-28 -1.47056738e-09] [ 5.36698996e-09 5.33359547e-28 1.47056738e-09] [-5.36698996e-09 -5.33350514e-28 -1.47056738e-09] [ 5.36698996e-09 5.33359547e-28 1.47056738e-09] [ 4.39470028e-30 -2.40050432e-09 -7.88464654e-28] [ 4.39470028e-30 -2.40050432e-09 -7.88464654e-28] [-4.39470028e-30 2.40050432e-09 7.88464654e-28] [-4.39470028e-30 2.40050432e-09 7.88464654e-28] [-2.17641844e-09 -1.08882869e-27 -3.18160998e-09] [ 2.17641844e-09 1.08882643e-27 3.18160998e-09] [-2.17641844e-09 -1.08882756e-27 -3.18160998e-09] [ 2.17641844e-09 1.08882869e-27 3.18160998e-09] [ 8.54417129e-10 -3.41481682e-12 2.39096839e-10] [-8.54417129e-10 -3.41481682e-12 -2.39096839e-10] [ 8.54417129e-10 -3.41481682e-12 2.39096839e-10] [-8.54417129e-10 -3.41481682e-12 -2.39096839e-10] [-8.54417129e-10 3.41481682e-12 -2.39096839e-10] [ 8.54417129e-10 3.41481682e-12 2.39096839e-10] [-8.54417129e-10 3.41481682e-12 -2.39096839e-10] [ 8.54417129e-10 3.41481682e-12 2.39096839e-10] [-7.85291957e-09 -1.35541411e-27 -3.85541965e-09] [ 7.85291957e-09 1.35541411e-27 3.85541965e-09] [-7.85291957e-09 -1.35541411e-27 -3.85541965e-09] [ 7.85291957e-09 1.35541411e-27 3.85541965e-09] [-8.03731653e-09 1.43813099e-27 4.42539170e-09] [ 8.03731653e-09 -1.43813099e-27 -4.42539170e-09] [-8.03731653e-09 1.43813099e-27 4.42539170e-09] [ 8.03731653e-09 -1.43813099e-27 -4.42539170e-09] [ 5.86048764e-10 -4.30484984e-28 -1.28747336e-09] [-5.86048764e-10 4.30484984e-28 1.28747336e-09] [ 5.86048764e-10 -4.30484984e-28 -1.28747336e-09] [-5.86048764e-10 4.30484984e-28 1.28747336e-09]] stress = [-5.77486625e-13 3.56350650e-11 8.83749683e-11 2.30823642e-26 1.92072345e-11 5.01664425e-27] energy per atom = -3.722939458941933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0