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_001 ==== 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 14:07:57 -113.520422 2.921152 BFGS: 1 14:07:58 -114.469776 2.598581 BFGS: 2 14:07:59 -115.151827 2.370202 BFGS: 3 14:07:59 -115.596493 2.163896 BFGS: 4 14:08:00 -115.921579 1.969124 BFGS: 5 14:08:01 -116.184294 1.777716 BFGS: 6 14:08:01 -116.411666 1.587644 BFGS: 7 14:08:02 -116.617293 1.398098 BFGS: 8 14:08:02 -116.807292 1.211398 BFGS: 9 14:08:03 -116.984255 1.026149 BFGS: 10 14:08:04 -117.149030 0.854582 BFGS: 11 14:08:05 -117.301433 0.860816 BFGS: 12 14:08:05 -117.441237 0.860126 BFGS: 13 14:08:06 -117.568331 0.854061 BFGS: 14 14:08:07 -117.683576 0.844341 BFGS: 15 14:08:08 -117.788637 0.833426 BFGS: 16 14:08:09 -117.886529 0.824555 BFGS: 17 14:08:10 -117.980521 0.816041 BFGS: 18 14:08:10 -118.073821 0.809370 BFGS: 19 14:08:11 -118.161672 0.806163 BFGS: 20 14:08:12 -118.247097 0.801254 BFGS: 21 14:08:13 -118.331743 0.791742 BFGS: 22 14:08:14 -118.414690 0.779203 BFGS: 23 14:08:14 -118.495175 0.760445 BFGS: 24 14:08:15 -118.572277 0.732981 BFGS: 25 14:08:16 -118.645334 0.720212 BFGS: 26 14:08:17 -118.714331 0.682218 BFGS: 27 14:08:18 -118.780042 0.614026 BFGS: 28 14:08:19 -118.843550 0.519226 BFGS: 29 14:08:19 -118.905763 0.444023 BFGS: 30 14:08:20 -118.965741 0.358936 BFGS: 31 14:08:21 -119.018664 0.267601 BFGS: 32 14:08:22 -119.046999 0.206983 BFGS: 33 14:08:22 -119.057962 0.205242 BFGS: 34 14:08:23 -119.070287 0.209548 BFGS: 35 14:08:24 -119.078269 0.203964 BFGS: 36 14:08:24 -119.086712 0.171022 BFGS: 37 14:08:25 -119.092225 0.125426 BFGS: 38 14:08:26 -119.096050 0.112849 BFGS: 39 14:08:26 -119.098559 0.106060 BFGS: 40 14:08:27 -119.101561 0.097920 BFGS: 41 14:08:28 -119.104625 0.099178 BFGS: 42 14:08:28 -119.107670 0.083947 BFGS: 43 14:08:29 -119.110460 0.091801 BFGS: 44 14:08:30 -119.112928 0.076322 BFGS: 45 14:08:31 -119.114663 0.093884 BFGS: 46 14:08:32 -119.115916 0.075185 BFGS: 47 14:08:33 -119.116789 0.078424 BFGS: 48 14:08:33 -119.117467 0.078012 BFGS: 49 14:08:34 -119.118038 0.074660 BFGS: 50 14:08:34 -119.118667 0.069898 BFGS: 51 14:08:35 -119.119606 0.074522 BFGS: 52 14:08:36 -119.121043 0.080074 BFGS: 53 14:08:37 -119.122965 0.083016 BFGS: 54 14:08:37 -119.124839 0.081365 BFGS: 55 14:08:38 -119.126297 0.076779 BFGS: 56 14:08:39 -119.127368 0.072601 BFGS: 57 14:08:40 -119.128232 0.070118 BFGS: 58 14:08:40 -119.128935 0.069055 BFGS: 59 14:08:41 -119.129567 0.067565 BFGS: 60 14:08:42 -119.130344 0.062968 BFGS: 61 14:08:43 -119.131436 0.050984 BFGS: 62 14:08:45 -119.132646 0.047887 BFGS: 63 14:08:45 -119.133512 0.035129 BFGS: 64 14:08:46 -119.133820 0.015321 BFGS: 65 14:08:46 -119.133887 0.014010 BFGS: 66 14:08:48 -119.133910 0.012943 BFGS: 67 14:08:48 -119.133928 0.012154 BFGS: 68 14:08:49 -119.133950 0.011089 BFGS: 69 14:08:50 -119.133983 0.008890 BFGS: 70 14:08:51 -119.134024 0.005464 BFGS: 71 14:08:52 -119.134053 0.004873 BFGS: 72 14:08:52 -119.134062 0.002478 BFGS: 73 14:08:53 -119.134063 0.000748 BFGS: 74 14:08:54 -119.134063 0.000221 BFGS: 75 14:08:55 -119.134063 0.000060 BFGS: 76 14:08:56 -119.134063 0.000029 BFGS: 77 14:08:57 -119.134063 0.000026 BFGS: 78 14:08:57 -119.134063 0.000017 BFGS: 79 14:08:58 -119.134063 0.000006 BFGS: 80 14:08:59 -119.134063 0.000002 BFGS: 81 14:08:59 -119.134063 0.000000 BFGS: 82 14:09:00 -119.134063 0.000000 BFGS: 83 14:09:00 -119.134063 0.000000 BFGS: 84 14:09:01 -119.134063 0.000000 Minimization converged after 84 steps. Maximum force component: 8.037327077445554e-09 eV/Angstrom Maximum stress component: 8.837308590635705e-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 7.39151615e-35 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 0.00000000e+00 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([[10.397988798842098, -1.1985438757019987e-18, -0.1972065056251889], [-7.288894667831375e-19, 5.8625893330485015, 9.407760162494274e-19], [2.8589307937044137, 9.243053584042696e-19, 7.097724333873876]]) forces = [[-5.36707145e-09 3.42992904e-28 -1.47053497e-09] [ 5.36707145e-09 -3.42992904e-28 1.47053497e-09] [-5.36707145e-09 3.42992904e-28 -1.47053497e-09] [ 5.36707145e-09 -3.42992904e-28 1.47053497e-09] [ 2.98451034e-28 -2.40049545e-09 -3.85210087e-28] [ 2.98451034e-28 -2.40049545e-09 -3.85210087e-28] [-2.98451034e-28 2.40049545e-09 3.85210087e-28] [-2.98451034e-28 2.40049545e-09 3.85210087e-28] [-2.17636312e-09 -3.14163470e-28 -3.18163767e-09] [ 2.17636312e-09 3.14163470e-28 3.18163767e-09] [-2.17636312e-09 -3.14163470e-28 -3.18163767e-09] [ 2.17636312e-09 3.14163470e-28 3.18163767e-09] [ 8.54438591e-10 -3.40465769e-12 2.39107881e-10] [-8.54438591e-10 -3.40465769e-12 -2.39107881e-10] [ 8.54438591e-10 -3.40465769e-12 2.39107881e-10] [-8.54438591e-10 -3.40465769e-12 -2.39107881e-10] [-8.54438591e-10 3.40465769e-12 -2.39107881e-10] [ 8.54438591e-10 3.40465769e-12 2.39107881e-10] [-8.54438591e-10 3.40465769e-12 -2.39107881e-10] [ 8.54438591e-10 3.40465769e-12 2.39107881e-10] [-7.85281146e-09 2.03116470e-28 -3.85537423e-09] [ 7.85281146e-09 -2.03116470e-28 3.85537423e-09] [-7.85281146e-09 2.03152601e-28 -3.85537423e-09] [ 7.85281146e-09 -2.03152601e-28 3.85537423e-09] [-8.03732708e-09 1.67554668e-27 4.42535918e-09] [ 8.03732708e-09 -1.67554668e-27 -4.42535918e-09] [-8.03732708e-09 1.67554668e-27 4.42535918e-09] [ 8.03732708e-09 -1.67554668e-27 -4.42535918e-09] [ 5.86057394e-10 -2.91312720e-28 -1.28744256e-09] [-5.86057394e-10 2.91312720e-28 1.28744256e-09] [ 5.86057394e-10 -2.91023672e-28 -1.28744256e-09] [-5.86057394e-10 2.91023672e-28 1.28744256e-09]] stress = [-5.74961252e-13 3.56356669e-11 8.83730859e-11 3.43947009e-30 1.92067894e-11 -1.25581657e-30] energy per atom = -3.7229394589419313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0