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 15:56:22 -113.520422 2.921152 BFGS: 1 15:56:22 -114.469776 2.598581 BFGS: 2 15:56:23 -115.151827 2.370202 BFGS: 3 15:56:23 -115.596493 2.163896 BFGS: 4 15:56:23 -115.921579 1.969124 BFGS: 5 15:56:24 -116.184294 1.777716 BFGS: 6 15:56:24 -116.411666 1.587644 BFGS: 7 15:56:24 -116.617293 1.398098 BFGS: 8 15:56:24 -116.807292 1.211398 BFGS: 9 15:56:24 -116.984255 1.026149 BFGS: 10 15:56:25 -117.149030 0.854582 BFGS: 11 15:56:25 -117.301433 0.860816 BFGS: 12 15:56:25 -117.441237 0.860126 BFGS: 13 15:56:25 -117.568331 0.854061 BFGS: 14 15:56:25 -117.683576 0.844341 BFGS: 15 15:56:25 -117.788637 0.833426 BFGS: 16 15:56:25 -117.886529 0.824555 BFGS: 17 15:56:25 -117.980521 0.816041 BFGS: 18 15:56:25 -118.073821 0.809370 BFGS: 19 15:56:25 -118.161672 0.806163 BFGS: 20 15:56:26 -118.247097 0.801254 BFGS: 21 15:56:26 -118.331743 0.791742 BFGS: 22 15:56:26 -118.414690 0.779203 BFGS: 23 15:56:26 -118.495175 0.760445 BFGS: 24 15:56:26 -118.572277 0.732981 BFGS: 25 15:56:26 -118.645334 0.720212 BFGS: 26 15:56:26 -118.714331 0.682218 BFGS: 27 15:56:26 -118.780042 0.614026 BFGS: 28 15:56:26 -118.843550 0.519226 BFGS: 29 15:56:26 -118.905763 0.444023 BFGS: 30 15:56:26 -118.965741 0.358936 BFGS: 31 15:56:26 -119.018664 0.267601 BFGS: 32 15:56:26 -119.046999 0.206983 BFGS: 33 15:56:26 -119.057962 0.205242 BFGS: 34 15:56:27 -119.070287 0.209548 BFGS: 35 15:56:27 -119.078269 0.203964 BFGS: 36 15:56:27 -119.086712 0.171022 BFGS: 37 15:56:27 -119.092225 0.125426 BFGS: 38 15:56:27 -119.096050 0.112849 BFGS: 39 15:56:27 -119.098559 0.106060 BFGS: 40 15:56:27 -119.101561 0.097920 BFGS: 41 15:56:27 -119.104625 0.099178 BFGS: 42 15:56:28 -119.107670 0.083947 BFGS: 43 15:56:28 -119.110460 0.091801 BFGS: 44 15:56:28 -119.112928 0.076322 BFGS: 45 15:56:28 -119.114663 0.093884 BFGS: 46 15:56:29 -119.115916 0.075185 BFGS: 47 15:56:29 -119.116789 0.078424 BFGS: 48 15:56:29 -119.117467 0.078012 BFGS: 49 15:56:29 -119.118038 0.074660 BFGS: 50 15:56:29 -119.118667 0.069898 BFGS: 51 15:56:30 -119.119606 0.074522 BFGS: 52 15:56:30 -119.121043 0.080074 BFGS: 53 15:56:30 -119.122965 0.083016 BFGS: 54 15:56:31 -119.124839 0.081365 BFGS: 55 15:56:31 -119.126297 0.076779 BFGS: 56 15:56:31 -119.127368 0.072601 BFGS: 57 15:56:31 -119.128232 0.070118 BFGS: 58 15:56:31 -119.128935 0.069055 BFGS: 59 15:56:32 -119.129567 0.067565 BFGS: 60 15:56:32 -119.130344 0.062968 BFGS: 61 15:56:32 -119.131436 0.050984 BFGS: 62 15:56:33 -119.132646 0.047887 BFGS: 63 15:56:33 -119.133512 0.035129 BFGS: 64 15:56:33 -119.133820 0.015321 BFGS: 65 15:56:33 -119.133887 0.014010 BFGS: 66 15:56:34 -119.133910 0.012943 BFGS: 67 15:56:34 -119.133928 0.012154 BFGS: 68 15:56:34 -119.133950 0.011089 BFGS: 69 15:56:34 -119.133983 0.008890 BFGS: 70 15:56:35 -119.134024 0.005464 BFGS: 71 15:56:35 -119.134053 0.004873 BFGS: 72 15:56:35 -119.134062 0.002478 BFGS: 73 15:56:35 -119.134063 0.000748 BFGS: 74 15:56:35 -119.134063 0.000221 BFGS: 75 15:56:36 -119.134063 0.000060 BFGS: 76 15:56:36 -119.134063 0.000029 BFGS: 77 15:56:36 -119.134063 0.000026 BFGS: 78 15:56:36 -119.134063 0.000017 BFGS: 79 15:56:37 -119.134063 0.000006 BFGS: 80 15:56:37 -119.134063 0.000002 BFGS: 81 15:56:37 -119.134063 0.000000 BFGS: 82 15:56:37 -119.134063 0.000000 BFGS: 83 15:56:38 -119.134063 0.000000 BFGS: 84 15:56:38 -119.134063 0.000000 Minimization converged after 84 steps. Maximum force component: 8.037319032505601e-09 eV/Angstrom Maximum stress component: 8.837432257944108e-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 1.47830323e-34 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 5.74895701e-34 8.23085040e-01] [2.03373940e-01 1.10872742e-34 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 1.31404732e-34 1.75649115e-01] [9.87153365e-01 9.85535487e-35 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 1.51936721e-34 1.78101875e-01] [1.05352837e-01 5.00000000e-01 8.21898125e-01] [8.94647163e-01 5.00000000e-01 1.78101875e-01] [8.44099824e-01 3.28511829e-35 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([[10.397988798842096, 1.3978562634091101e-18, -0.19720650562496406], [8.567715390011024e-19, 5.8625893330485015, -6.074731245009805e-19], [2.8589307937042654, -4.0037544403497834e-19, 7.097724333873938]]) forces = [[-5.36700288e-09 -5.48990446e-28 -1.47060237e-09] [ 5.36700288e-09 5.48990446e-28 1.47060237e-09] [-5.36700288e-09 -5.48990446e-28 -1.47060237e-09] [ 5.36700288e-09 5.48991575e-28 1.47060237e-09] [-3.50815971e-28 -2.40051154e-09 2.48737574e-28] [-3.50815971e-28 -2.40051154e-09 2.48737574e-28] [ 3.50815971e-28 2.40051154e-09 -2.48737574e-28] [ 3.50815971e-28 2.40051154e-09 -2.48737574e-28] [-2.17641894e-09 6.10279744e-29 -3.18159119e-09] [ 2.17641894e-09 -6.10279744e-29 3.18159119e-09] [-2.17641894e-09 6.10279744e-29 -3.18159119e-09] [ 2.17641894e-09 -6.10279744e-29 3.18159119e-09] [ 8.54436142e-10 -3.40049382e-12 2.39078493e-10] [-8.54436142e-10 -3.40049382e-12 -2.39078493e-10] [ 8.54436142e-10 -3.40049382e-12 2.39078493e-10] [-8.54436142e-10 -3.40049382e-12 -2.39078493e-10] [-8.54436142e-10 3.40049382e-12 -2.39078493e-10] [ 8.54436142e-10 3.40049382e-12 2.39078493e-10] [-8.54436142e-10 3.40049382e-12 -2.39078493e-10] [ 8.54436142e-10 3.40049382e-12 2.39078493e-10] [-7.85294719e-09 -6.16350480e-28 -3.85543419e-09] [ 7.85294719e-09 6.16350480e-28 3.85543419e-09] [-7.85294719e-09 -6.16350480e-28 -3.85543419e-09] [ 7.85294719e-09 6.16350480e-28 3.85543419e-09] [-8.03731903e-09 -1.54925868e-27 4.42539239e-09] [ 8.03731903e-09 1.54925868e-27 -4.42539239e-09] [-8.03731903e-09 -1.54933095e-27 4.42539239e-09] [ 8.03731903e-09 1.54933095e-27 -4.42539239e-09] [ 5.86036596e-10 2.18820340e-28 -1.28741318e-09] [-5.86036596e-10 -2.18820340e-28 1.28741318e-09] [ 5.86036596e-10 2.18820340e-28 -1.28741318e-09] [-5.86036596e-10 -2.18820340e-28 1.28741318e-09]] stress = [-5.77438924e-13 3.56340452e-11 8.83743226e-11 -4.04296214e-30 1.92071078e-11 1.47643330e-30] 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