element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: A3B4C_mP16_11_a2e_2ef_e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['17.5545', '0.53230226', '0.29626591', '98.4928', '0.45743075', '0.22714992', '0.73918557', '0.87100239', '0.18731799', '0.092092217', '0.90708465', '0.45408229', '0.26077177', '0.62855013', '0.63841968', '0.99355906', '0.32073264'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.45743075 0.25 0.23028083] [0.73918557 0.25 0.86818318] [0.18731799 0.25 0.09522577] [0.90708465 0.25 0.45300236] [0.36158032 0.00644094 0.68231296] [0.26077177 0.25 0.63222164]] spacegroup = 11 cell = [[17.5568, 0, 0], [0, 9.3443, 0], [-0.77263213429199, 0, 5.1430885881015]] ========================================= Step Time Energy fmax BFGS: 0 18:06:51 -35.414336 4.000703 BFGS: 1 18:06:51 -36.181943 2.544302 BFGS: 2 18:06:52 -36.604307 1.610726 BFGS: 3 18:06:52 -36.882900 1.293094 BFGS: 4 18:06:53 -37.077788 1.307097 BFGS: 5 18:06:54 -37.208515 1.308014 BFGS: 6 18:06:54 -37.321801 1.206283 BFGS: 7 18:06:55 -37.431738 1.186161 BFGS: 8 18:06:56 -37.534592 1.179439 BFGS: 9 18:06:57 -37.622913 0.993217 BFGS: 10 18:06:58 -37.684505 0.603414 BFGS: 11 18:06:58 -37.704375 0.245420 BFGS: 12 18:06:59 -37.709964 0.173031 BFGS: 13 18:07:00 -37.717505 0.246203 BFGS: 14 18:07:01 -37.720413 0.204571 BFGS: 15 18:07:01 -37.725415 0.164723 BFGS: 16 18:07:02 -37.728825 0.165576 BFGS: 17 18:07:03 -37.732788 0.200460 BFGS: 18 18:07:03 -37.736916 0.244530 BFGS: 19 18:07:04 -37.741190 0.193214 BFGS: 20 18:07:04 -37.744415 0.151681 BFGS: 21 18:07:05 -37.747432 0.189477 BFGS: 22 18:07:05 -37.751748 0.229051 BFGS: 23 18:07:06 -37.758787 0.269607 BFGS: 24 18:07:06 -37.765791 0.285012 BFGS: 25 18:07:07 -37.773237 0.285098 BFGS: 26 18:07:07 -37.780825 0.272215 BFGS: 27 18:07:08 -37.788452 0.253799 BFGS: 28 18:07:09 -37.795901 0.234761 BFGS: 29 18:07:10 -37.803276 0.239776 BFGS: 30 18:07:10 -37.810240 0.234770 BFGS: 31 18:07:11 -37.817366 0.213078 BFGS: 32 18:07:12 -37.824147 0.204448 BFGS: 33 18:07:13 -37.830676 0.204664 BFGS: 34 18:07:13 -37.835616 0.145992 BFGS: 35 18:07:14 -37.837574 0.097571 BFGS: 36 18:07:15 -37.839021 0.123019 BFGS: 37 18:07:16 -37.839765 0.127932 BFGS: 38 18:07:16 -37.841142 0.126376 BFGS: 39 18:07:17 -37.843068 0.104690 BFGS: 40 18:07:18 -37.845713 0.148659 BFGS: 41 18:07:19 -37.848463 0.179094 BFGS: 42 18:07:19 -37.851543 0.173528 BFGS: 43 18:07:20 -37.855930 0.161338 BFGS: 44 18:07:21 -37.860688 0.151969 BFGS: 45 18:07:21 -37.863189 0.066125 BFGS: 46 18:07:22 -37.863649 0.024298 BFGS: 47 18:07:23 -37.863727 0.015687 BFGS: 48 18:07:23 -37.863756 0.016451 BFGS: 49 18:07:24 -37.863844 0.020348 BFGS: 50 18:07:24 -37.863933 0.018290 BFGS: 51 18:07:25 -37.864006 0.009923 BFGS: 52 18:07:26 -37.864027 0.004645 BFGS: 53 18:07:26 -37.864031 0.004377 BFGS: 54 18:07:27 -37.864034 0.004167 BFGS: 55 18:07:28 -37.864039 0.003615 BFGS: 56 18:07:28 -37.864046 0.005768 BFGS: 57 18:07:29 -37.864052 0.006755 BFGS: 58 18:07:30 -37.864056 0.005479 BFGS: 59 18:07:30 -37.864058 0.003306 BFGS: 60 18:07:31 -37.864060 0.002591 BFGS: 61 18:07:32 -37.864063 0.002513 BFGS: 62 18:07:33 -37.864064 0.003133 BFGS: 63 18:07:34 -37.864066 0.002481 BFGS: 64 18:07:35 -37.864067 0.002153 BFGS: 65 18:07:36 -37.864068 0.002184 BFGS: 66 18:07:37 -37.864069 0.002099 BFGS: 67 18:07:38 -37.864070 0.002607 BFGS: 68 18:07:39 -37.864071 0.002158 BFGS: 69 18:07:40 -37.864071 0.001204 BFGS: 70 18:07:41 -37.864072 0.001052 BFGS: 71 18:07:41 -37.864072 0.001216 BFGS: 72 18:07:42 -37.864072 0.001374 BFGS: 73 18:07:43 -37.864073 0.001909 BFGS: 74 18:07:44 -37.864074 0.003412 BFGS: 75 18:07:45 -37.864076 0.005060 BFGS: 76 18:07:46 -37.864078 0.006086 BFGS: 77 18:07:46 -37.864081 0.005445 BFGS: 78 18:07:47 -37.864084 0.003026 BFGS: 79 18:07:48 -37.864085 0.000971 BFGS: 80 18:07:49 -37.864085 0.000316 BFGS: 81 18:07:50 -37.864085 0.000096 BFGS: 82 18:07:51 -37.864085 0.000023 BFGS: 83 18:07:52 -37.864085 0.000005 BFGS: 84 18:07:53 -37.864085 0.000001 BFGS: 85 18:07:54 -37.864085 0.000000 BFGS: 86 18:07:55 -37.864085 0.000000 BFGS: 87 18:07:56 -37.864085 0.000000 Minimization converged after 87 steps. Maximum force component: 5.864747545131803e-09 eV/Angstrom Maximum stress component: 2.5665672107599434e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li'] basis = [[0. 0. 0. ] [0. 0.5 0. ] [0.43554717 0.25 0.21777358] [0.56445283 0.75 0.78222642] [0.73977 0.25 0.869885 ] [0.26023 0.75 0.130115 ] [0.18487619 0.25 0.0924381 ] [0.81512381 0.75 0.9075619 ] [0.90955615 0.25 0.45477808] [0.09044385 0.75 0.54522192] [0.37032033 0.98558806 0.68516016] [0.62967967 0.48558806 0.31483984] [0.62967967 0.01441194 0.31483984] [0.37032033 0.51441194 0.68516016] [0.26415394 0.25 0.63207697] [0.73584606 0.75 0.36792303]] cellpar = Cell([[16.310756318467273, -4.780918092618458e-18, -0.2367070653877778], [-2.7538186292380777e-18, 9.132592555861754, 2.4954649596578732e-17], [-0.7877265081425587, 1.3700101677937017e-17, 5.249924345668172]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.46999109e-09 -3.88969677e-27 -1.65903952e-09] [ 1.46999109e-09 3.88969677e-27 1.65903952e-09] [ 2.39464295e-09 -8.28280404e-27 -2.98314255e-09] [-2.39464295e-09 8.28256132e-27 2.98314255e-09] [-4.09980446e-10 3.93500128e-28 1.12341405e-10] [ 4.09980446e-10 -3.93500128e-28 -1.12341405e-10] [-3.57486853e-09 1.59937739e-26 5.86474755e-09] [ 3.57486853e-09 -1.59938865e-26 -5.86474755e-09] [ 8.77648059e-11 2.67730411e-09 5.18824562e-10] [-8.77648059e-11 2.67730411e-09 -5.18824562e-10] [-8.77648059e-11 -2.67730411e-09 -5.18824562e-10] [ 8.77648059e-11 -2.67730411e-09 5.18824562e-10] [ 2.40437937e-09 1.13972044e-27 6.82117904e-10] [-2.40437937e-09 -1.13881990e-27 -6.82117904e-10]] stress = [-6.63799245e-12 1.09173487e-12 1.28211342e-12 7.72280257e-30 2.56656721e-11 -2.27702880e-30] energy per atom = -2.3665053228715864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4C_mP16_11_a2e_2ef_e, while relaxed is A3B4C_oC32_63_a2c_2cf_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.