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_000 ==== 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 16:31:25 -109.757733 5.9505 BFGS: 1 16:31:25 -111.480568 2.9334 BFGS: 2 16:31:25 -112.753833 1.9389 BFGS: 3 16:31:25 -113.353203 1.9317 BFGS: 4 16:31:25 -113.629358 1.8780 BFGS: 5 16:31:25 -113.782186 1.8028 BFGS: 6 16:31:25 -113.889481 1.7169 BFGS: 7 16:31:26 -113.982358 1.6215 BFGS: 8 16:31:27 -114.070293 1.5189 BFGS: 9 16:31:27 -114.154845 1.4111 BFGS: 10 16:31:28 -114.235187 1.2966 BFGS: 11 16:31:29 -114.310454 1.1767 BFGS: 12 16:31:30 -114.379786 1.0517 BFGS: 13 16:31:31 -114.442631 0.9217 BFGS: 14 16:31:32 -114.498547 0.7877 BFGS: 15 16:31:33 -114.547229 0.6494 BFGS: 16 16:31:34 -114.588290 0.5069 BFGS: 17 16:31:35 -114.621440 0.3598 BFGS: 18 16:31:36 -114.646200 0.2084 BFGS: 19 16:31:36 -114.662459 0.1759 BFGS: 20 16:31:37 -114.668586 0.1864 BFGS: 21 16:31:38 -114.671622 0.1774 BFGS: 22 16:31:39 -114.675379 0.1424 BFGS: 23 16:31:39 -114.676712 0.1214 BFGS: 24 16:31:40 -114.678918 0.0834 BFGS: 25 16:31:41 -114.681002 0.0599 BFGS: 26 16:31:42 -114.682589 0.0440 BFGS: 27 16:31:43 -114.683082 0.0262 BFGS: 28 16:31:44 -114.683229 0.0238 BFGS: 29 16:31:45 -114.683386 0.0255 BFGS: 30 16:31:46 -114.683593 0.0246 BFGS: 31 16:31:47 -114.683798 0.0264 BFGS: 32 16:31:48 -114.683924 0.0316 BFGS: 33 16:31:49 -114.683997 0.0335 BFGS: 34 16:31:50 -114.684068 0.0323 BFGS: 35 16:31:51 -114.684161 0.0274 BFGS: 36 16:31:52 -114.684274 0.0191 BFGS: 37 16:31:53 -114.684385 0.0166 BFGS: 38 16:31:54 -114.684469 0.0158 BFGS: 39 16:31:55 -114.684517 0.0175 BFGS: 40 16:31:56 -114.684545 0.0171 BFGS: 41 16:31:57 -114.684570 0.0159 BFGS: 42 16:31:58 -114.684603 0.0144 BFGS: 43 16:31:59 -114.684648 0.0129 BFGS: 44 16:32:00 -114.684699 0.0129 BFGS: 45 16:32:00 -114.684741 0.0117 BFGS: 46 16:32:01 -114.684771 0.0101 BFGS: 47 16:32:02 -114.684795 0.0086 BFGS: 48 16:32:03 -114.684814 0.0075 BFGS: 49 16:32:04 -114.684828 0.0055 BFGS: 50 16:32:05 -114.684836 0.0044 BFGS: 51 16:32:06 -114.684841 0.0035 BFGS: 52 16:32:07 -114.684845 0.0022 BFGS: 53 16:32:08 -114.684847 0.0018 BFGS: 54 16:32:09 -114.684848 0.0011 BFGS: 55 16:32:10 -114.684848 0.0009 BFGS: 56 16:32:12 -114.684848 0.0007 BFGS: 57 16:32:12 -114.684848 0.0005 BFGS: 58 16:32:13 -114.684849 0.0004 BFGS: 59 16:32:15 -114.684849 0.0003 BFGS: 60 16:32:15 -114.684849 0.0001 BFGS: 61 16:32:16 -114.684849 0.0000 BFGS: 62 16:32:17 -114.684849 0.0000 BFGS: 63 16:32:18 -114.684849 0.0000 BFGS: 64 16:32:19 -114.684849 0.0000 BFGS: 65 16:32:20 -114.684849 0.0000 BFGS: 66 16:32:22 -114.684849 0.0000 BFGS: 67 16:32:23 -114.684849 0.0000 BFGS: 68 16:32:24 -114.684849 0.0000 BFGS: 69 16:32:25 -114.684849 0.0000 BFGS: 70 16:32:26 -114.684849 0.0000 BFGS: 71 16:32:27 -114.684849 0.0000 BFGS: 72 16:32:28 -114.684849 0.0000 BFGS: 73 16:32:29 -114.684849 0.0000 BFGS: 74 16:32:30 -114.684849 0.0000 BFGS: 75 16:32:30 -114.684849 0.0000 BFGS: 76 16:32:32 -114.684849 0.0000 BFGS: 77 16:32:33 -114.684849 0.0000 BFGS: 78 16:32:33 -114.684849 0.0000 BFGS: 79 16:32:34 -114.684849 0.0000 BFGS: 80 16:32:35 -114.684849 0.0000 BFGS: 81 16:32:37 -114.684849 0.0000 BFGS: 82 16:32:38 -114.684849 0.0000 Minimization converged after 82 steps. Maximum force component: 7.070366517405101e-09 eV/Angstrom Maximum stress component: 1.3122990062922517e-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 5.78334495e-34 2.65469376e-01] [5.66600077e-01 1.54222532e-33 7.34530624e-01] [9.33399923e-01 5.00000000e-01 2.65469376e-01] [6.66000769e-02 5.00000000e-01 7.34530624e-01] [1.34098419e-01 6.42593884e-35 4.13908466e-01] [8.65901581e-01 6.42593884e-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 9.63890826e-35 1.47737215e-01] [3.07909506e-01 1.67074410e-33 8.52262785e-01] [1.92090494e-01 5.00000000e-01 1.47737215e-01] [8.07909506e-01 5.00000000e-01 8.52262785e-01] [8.21618696e-35 7.43216518e-01 5.28178974e-34] [5.00000000e-01 2.43216518e-01 0.00000000e+00] [0.00000000e+00 2.56783482e-01 0.00000000e+00] [5.00000000e-01 7.56783482e-01 0.00000000e+00] [2.12171435e-01 1.60648471e-35 1.22824549e-01] [7.87828565e-01 1.67074410e-33 8.77175451e-01] [7.12171435e-01 5.00000000e-01 1.22824549e-01] [2.87828565e-01 5.00000000e-01 8.77175451e-01] [3.55769129e-01 1.02815021e-33 5.48179367e-01] [6.44230871e-01 7.71112660e-34 4.51820633e-01] [8.55769129e-01 5.00000000e-01 5.48179367e-01] [1.44230871e-01 5.00000000e-01 4.51820633e-01] [9.13915462e-01 3.21296942e-34 2.70877824e-01] [8.60845383e-02 1.28518777e-33 7.29122176e-01] [4.13915462e-01 5.00000000e-01 2.70877824e-01] [5.86084538e-01 5.00000000e-01 7.29122176e-01] [8.57536740e-02 1.41370654e-33 9.55555544e-01] [9.14246326e-01 6.42593884e-35 4.44444557e-02] [5.85753674e-01 5.00000000e-01 9.55555544e-01] [4.14246326e-01 5.00000000e-01 4.44444557e-02]] cellpar = Cell([[13.771398436298703, 1.0128023714073333e-19, 0.07188663224274955], [5.569164258271675e-20, 5.994236774109204, 4.879641906728849e-18], [-2.0938425660858884, 6.943523069616189e-18, 8.740330792725201]]) forces = [[-4.31728233e-09 2.77503999e-27 3.50717132e-09] [ 4.31728233e-09 -2.77503999e-27 -3.50717132e-09] [-4.31728233e-09 2.77503999e-27 3.50717132e-09] [ 4.31728233e-09 -2.77503999e-27 -3.50717132e-09] [ 7.07036652e-09 -2.39246809e-27 -3.03715533e-09] [-7.07036652e-09 2.39246809e-27 3.03715533e-09] [ 7.07036652e-09 -2.39246809e-27 -3.03715533e-09] [-7.07036652e-09 2.39246809e-27 3.03715533e-09] [-2.05557451e-09 -4.41365357e-28 -5.46808724e-10] [ 2.05557451e-09 4.41383828e-28 5.46808724e-10] [-2.05557451e-09 -4.41402299e-28 -5.46808724e-10] [ 2.05557451e-09 4.41402299e-28 5.46808724e-10] [ 1.92682153e-29 2.07388828e-09 1.68826033e-27] [ 1.92682153e-29 2.07388828e-09 1.68826033e-27] [-1.92682153e-29 -2.07388828e-09 -1.68826033e-27] [-1.92682153e-29 -2.07388828e-09 -1.68826033e-27] [ 1.99087027e-09 1.91893013e-27 2.40514901e-09] [-1.99087027e-09 -1.91893013e-27 -2.40514901e-09] [ 1.99087027e-09 1.91893013e-27 2.40514901e-09] [-1.99087027e-09 -1.91893013e-27 -2.40514901e-09] [ 1.63286805e-09 2.23300086e-27 2.80155398e-09] [-1.63286805e-09 -2.23300086e-27 -2.80155398e-09] [ 1.63286805e-09 2.23300086e-27 2.80155398e-09] [-1.63286805e-09 -2.23300086e-27 -2.80155398e-09] [ 4.68307581e-09 4.53768745e-28 5.51775142e-10] [-4.68307581e-09 -4.53768745e-28 -5.51775142e-10] [ 4.68307581e-09 4.53768745e-28 5.51775142e-10] [-4.68307581e-09 -4.53768745e-28 -5.51775142e-10] [ 4.52388512e-09 1.18349482e-27 1.47009064e-09] [-4.52388512e-09 -1.18349482e-27 -1.47009064e-09] [ 4.52388512e-09 1.18349482e-27 1.47009064e-09] [-4.52388512e-09 -1.18349482e-27 -1.47009064e-09]] stress = [ 8.72011890e-11 1.19172574e-10 1.31229901e-10 1.71514650e-31 -1.02282244e-11 -6.06934329e-31] energy per atom = -3.5839015207760996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0