element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: AB4C3_mP16_6_2a_3a5b_3a3b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6266', '0.40269726', '0.97698381', '85.7685', '0.15420419', '0.8612407', '0.29734063', '0.39655951', '0.73830956', '0.68577666', '0.56378476', '0.076389865', '0.90417105', '0.30159894', '0.76568066', '0.92770966', '0.94169271', '0.54292658', '0.66348352', '0.29594702', '0.073573581', '0.57967534', '0.89068505', '0.9683335', '0.40764154', '0.77740131', '0.22416968', '0.139087', '0.5705092', '0.40465643', '0.61322876', '0.64468233', '0.44644779', '0.01211848', '0.98331731', '0.18595668'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] representative atom coordinates = [[0.1387593 0. 0.15420419] [0.60344049 0. 0.29734063] [0.31422334 0. 0.73830956] [0.92361013 0. 0.56378476] [0.69840106 0. 0.90417105] [0.42032466 0.5 0.07357358] [0.0316665 0.5 0.89068505] [0.22259869 0.5 0.40764154] [0.860913 0.5 0.22416968] [0.59534357 0.5 0.5705092 ] [0.07229034 0. 0.76568066] [0.45707342 0. 0.94169271] [0.70405298 0. 0.66348352] [0.35531767 0.5 0.61322876] [0.98788152 0.5 0.44644779] [0.81404332 0.5 0.98331731]] spacegroup = 6 cell = [[11.359, 0, 0], [0, 4.682, 0], [-0.85788598490092, 0, 11.594906605786]] ========================================= Step Time Energy fmax BFGS: 0 17:47:18 -28.769137 17.769944 BFGS: 1 17:47:18 -31.026197 9.515713 BFGS: 2 17:47:19 -33.059865 7.433068 BFGS: 3 17:47:19 -34.733063 5.998609 BFGS: 4 17:47:20 -36.124666 4.414346 BFGS: 5 17:47:21 -37.151276 3.274694 BFGS: 6 17:47:22 -37.907802 2.199730 BFGS: 7 17:47:22 -38.406497 1.447578 BFGS: 8 17:47:22 -38.688898 0.828464 BFGS: 9 17:47:23 -38.803897 0.391532 BFGS: 10 17:47:24 -38.826502 0.440680 BFGS: 11 17:47:25 -38.858629 0.546534 BFGS: 12 17:47:26 -38.905562 0.537870 BFGS: 13 17:47:27 -38.957476 0.416858 BFGS: 14 17:47:28 -39.007567 0.486870 BFGS: 15 17:47:28 -39.048069 0.488333 BFGS: 16 17:47:28 -39.075523 0.412159 BFGS: 17 17:47:28 -39.107682 0.385663 BFGS: 18 17:47:29 -39.134603 0.387355 BFGS: 19 17:47:29 -39.147793 0.258286 BFGS: 20 17:47:29 -39.154315 0.195298 BFGS: 21 17:47:29 -39.160290 0.222872 BFGS: 22 17:47:30 -39.168397 0.248966 BFGS: 23 17:47:30 -39.178646 0.323600 BFGS: 24 17:47:30 -39.188507 0.278049 BFGS: 25 17:47:31 -39.195240 0.212144 BFGS: 26 17:47:31 -39.199734 0.213348 BFGS: 27 17:47:31 -39.204707 0.254379 BFGS: 28 17:47:32 -39.211483 0.379600 BFGS: 29 17:47:32 -39.220010 0.394153 BFGS: 30 17:47:33 -39.228653 0.261316 BFGS: 31 17:47:33 -39.235521 0.176075 BFGS: 32 17:47:33 -39.240825 0.170127 BFGS: 33 17:47:34 -39.246412 0.172457 BFGS: 34 17:47:34 -39.253348 0.179100 BFGS: 35 17:47:35 -39.262071 0.284016 BFGS: 36 17:47:35 -39.271174 0.304967 BFGS: 37 17:47:35 -39.281314 0.257630 BFGS: 38 17:47:35 -39.292290 0.258020 BFGS: 39 17:47:36 -39.302529 0.177271 BFGS: 40 17:47:36 -39.309499 0.172090 BFGS: 41 17:47:36 -39.313725 0.132851 BFGS: 42 17:47:37 -39.316597 0.164562 BFGS: 43 17:47:37 -39.319257 0.167349 BFGS: 44 17:47:38 -39.322233 0.122099 BFGS: 45 17:47:38 -39.324876 0.123211 BFGS: 46 17:47:39 -39.326381 0.087677 BFGS: 47 17:47:39 -39.327498 0.079914 BFGS: 48 17:47:39 -39.328823 0.086874 BFGS: 49 17:47:39 -39.330813 0.138253 BFGS: 50 17:47:40 -39.333546 0.158050 BFGS: 51 17:47:40 -39.336679 0.182352 BFGS: 52 17:47:41 -39.339403 0.152889 BFGS: 53 17:47:41 -39.341482 0.122960 BFGS: 54 17:47:42 -39.342826 0.076548 BFGS: 55 17:47:42 -39.343686 0.062193 BFGS: 56 17:47:42 -39.344253 0.049533 BFGS: 57 17:47:43 -39.344651 0.068308 BFGS: 58 17:47:43 -39.344994 0.069596 BFGS: 59 17:47:44 -39.345389 0.060064 BFGS: 60 17:47:44 -39.345864 0.072558 BFGS: 61 17:47:45 -39.346354 0.068846 BFGS: 62 17:47:46 -39.346732 0.043282 BFGS: 63 17:47:46 -39.346960 0.034094 BFGS: 64 17:47:47 -39.347105 0.038553 BFGS: 65 17:47:47 -39.347222 0.029883 BFGS: 66 17:47:47 -39.347327 0.030833 BFGS: 67 17:47:48 -39.347430 0.036698 BFGS: 68 17:47:48 -39.347542 0.030258 BFGS: 69 17:47:48 -39.347682 0.036125 BFGS: 70 17:47:49 -39.347854 0.033978 BFGS: 71 17:47:49 -39.348034 0.034731 BFGS: 72 17:47:50 -39.348183 0.033287 BFGS: 73 17:47:50 -39.348289 0.018990 BFGS: 74 17:47:51 -39.348365 0.023865 BFGS: 75 17:47:51 -39.348426 0.021888 BFGS: 76 17:47:52 -39.348488 0.019445 BFGS: 77 17:47:52 -39.348568 0.023367 BFGS: 78 17:47:53 -39.348689 0.033119 BFGS: 79 17:47:53 -39.348863 0.043928 BFGS: 80 17:47:54 -39.349062 0.057917 BFGS: 81 17:47:54 -39.349248 0.058623 BFGS: 82 17:47:55 -39.349385 0.044545 BFGS: 83 17:47:55 -39.349511 0.032945 BFGS: 84 17:47:55 -39.349625 0.030462 BFGS: 85 17:47:56 -39.349699 0.021558 BFGS: 86 17:47:56 -39.349757 0.024084 BFGS: 87 17:47:56 -39.349824 0.032345 BFGS: 88 17:47:56 -39.349940 0.038095 BFGS: 89 17:47:57 -39.350093 0.042839 BFGS: 90 17:47:57 -39.350222 0.028039 BFGS: 91 17:47:57 -39.350270 0.010443 BFGS: 92 17:47:57 -39.350281 0.007584 BFGS: 93 17:47:57 -39.350291 0.010880 BFGS: 94 17:47:57 -39.350312 0.016202 BFGS: 95 17:47:58 -39.350351 0.021329 BFGS: 96 17:47:58 -39.350414 0.022895 BFGS: 97 17:47:59 -39.350470 0.017083 BFGS: 98 17:47:59 -39.350494 0.009723 BFGS: 99 17:47:59 -39.350500 0.003529 BFGS: 100 17:48:00 -39.350501 0.003123 BFGS: 101 17:48:00 -39.350503 0.003561 BFGS: 102 17:48:01 -39.350505 0.003499 BFGS: 103 17:48:01 -39.350508 0.005280 BFGS: 104 17:48:02 -39.350512 0.006315 BFGS: 105 17:48:02 -39.350517 0.006147 BFGS: 106 17:48:02 -39.350521 0.005060 BFGS: 107 17:48:03 -39.350524 0.002434 BFGS: 108 17:48:03 -39.350524 0.001097 BFGS: 109 17:48:04 -39.350525 0.000843 BFGS: 110 17:48:04 -39.350525 0.000763 BFGS: 111 17:48:04 -39.350525 0.000836 BFGS: 112 17:48:04 -39.350525 0.001245 BFGS: 113 17:48:05 -39.350525 0.001408 BFGS: 114 17:48:05 -39.350526 0.000970 BFGS: 115 17:48:05 -39.350526 0.000342 BFGS: 116 17:48:06 -39.350526 0.000063 BFGS: 117 17:48:07 -39.350526 0.000014 BFGS: 118 17:48:07 -39.350526 0.000005 BFGS: 119 17:48:07 -39.350526 0.000001 BFGS: 120 17:48:08 -39.350526 0.000000 BFGS: 121 17:48:08 -39.350526 0.000000 BFGS: 122 17:48:09 -39.350526 0.000000 BFGS: 123 17:48:09 -39.350526 0.000000 Minimization converged after 123 steps. Maximum force component: 4.548840855214536e-09 eV/Angstrom Maximum stress component: 2.666188265117986e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[1.35483872e-01 0.00000000e+00 1.60629525e-01] [6.37224249e-01 2.47595888e-34 2.47075229e-01] [3.29580348e-01 0.00000000e+00 7.50370324e-01] [9.01421148e-01 0.00000000e+00 5.90510841e-01] [6.84788217e-01 0.00000000e+00 9.01244789e-01] [4.07251340e-01 5.00000000e-01 1.16994205e-01] [5.44586748e-02 5.00000000e-01 9.12175503e-01] [2.05782665e-01 5.00000000e-01 4.15271093e-01] [8.78583274e-01 5.00000000e-01 2.20413992e-01] [5.88270693e-01 5.00000000e-01 5.03642500e-01] [8.83833222e-02 0.00000000e+00 7.63404594e-01] [4.56312341e-01 6.60255700e-34 9.72720778e-01] [6.65921745e-01 9.90383551e-34 6.45152911e-01] [3.74287790e-01 5.00000000e-01 6.08416495e-01] [9.70647144e-01 5.00000000e-01 4.60169502e-01] [8.21543166e-01 5.00000000e-01 9.70047709e-01]] cellpar = Cell([[12.154630328230093, -1.7870443903264714e-18, 0.09788219629069479], [-9.178538520803304e-19, 4.66711292157057, 3.84171611161166e-18], [-0.7970001679578206, 1.0389104791198138e-17, 11.608571299986366]]) forces = [[ 1.57106712e-10 -4.26140603e-28 -4.54474792e-10] [-7.44778588e-10 -1.44366568e-28 -2.93059530e-10] [ 1.41072613e-09 -4.24030950e-27 -4.54884086e-09] [ 1.03449860e-09 -2.48885521e-27 -2.63395963e-09] [ 8.96419219e-10 -2.21895112e-27 -2.35283292e-09] [-6.98181105e-10 1.55410886e-27 1.63561531e-09] [ 3.52294676e-10 3.59852516e-28 4.68309489e-10] [ 2.35034563e-10 8.39160235e-28 9.89848418e-10] [ 2.23581601e-10 9.21869241e-28 1.08137543e-09] [-1.78685718e-09 -1.49325092e-29 -3.28338911e-10] [-3.67330712e-12 2.93916641e-28 3.31706267e-10] [ 1.40213443e-09 -1.05940167e-27 -9.53523729e-10] [ 1.22650993e-09 3.35454701e-27 4.00694131e-09] [ 2.09392755e-10 1.83924006e-27 2.11622023e-09] [-1.67902264e-09 2.61607342e-27 2.66546950e-09] [-2.23518588e-09 -1.18581088e-27 -1.73045568e-09]] stress = [ 1.49932402e-11 2.05638483e-11 2.66618827e-11 -1.69494897e-30 -7.89665459e-12 2.38979850e-30] energy per atom = -2.459407858677604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0