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_000 ==== 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 10:53:29 -28.769137 17.7699 BFGS: 1 10:53:29 -31.026197 9.5157 BFGS: 2 10:53:29 -33.059865 7.4331 BFGS: 3 10:53:29 -34.733063 5.9986 BFGS: 4 10:53:30 -36.124666 4.4143 BFGS: 5 10:53:30 -37.151276 3.2747 BFGS: 6 10:53:30 -37.907802 2.1997 BFGS: 7 10:53:31 -38.406497 1.4476 BFGS: 8 10:53:31 -38.688898 0.8285 BFGS: 9 10:53:31 -38.803897 0.3915 BFGS: 10 10:53:31 -38.826502 0.4407 BFGS: 11 10:53:31 -38.858629 0.5465 BFGS: 12 10:53:31 -38.905562 0.5379 BFGS: 13 10:53:31 -38.957476 0.4169 BFGS: 14 10:53:31 -39.007567 0.4869 BFGS: 15 10:53:32 -39.048069 0.4883 BFGS: 16 10:53:32 -39.075523 0.4122 BFGS: 17 10:53:32 -39.107682 0.3857 BFGS: 18 10:53:32 -39.134603 0.3874 BFGS: 19 10:53:33 -39.147793 0.2583 BFGS: 20 10:53:33 -39.154315 0.1953 BFGS: 21 10:53:33 -39.160290 0.2229 BFGS: 22 10:53:33 -39.168397 0.2490 BFGS: 23 10:53:33 -39.178646 0.3236 BFGS: 24 10:53:34 -39.188507 0.2780 BFGS: 25 10:53:34 -39.195240 0.2121 BFGS: 26 10:53:34 -39.199734 0.2133 BFGS: 27 10:53:35 -39.204707 0.2544 BFGS: 28 10:53:35 -39.211483 0.3796 BFGS: 29 10:53:35 -39.220010 0.3942 BFGS: 30 10:53:36 -39.228653 0.2613 BFGS: 31 10:53:36 -39.235521 0.1761 BFGS: 32 10:53:36 -39.240825 0.1701 BFGS: 33 10:53:37 -39.246412 0.1725 BFGS: 34 10:53:37 -39.253348 0.1791 BFGS: 35 10:53:38 -39.262071 0.2840 BFGS: 36 10:53:38 -39.271174 0.3050 BFGS: 37 10:53:38 -39.281314 0.2576 BFGS: 38 10:53:39 -39.292290 0.2580 BFGS: 39 10:53:39 -39.302529 0.1773 BFGS: 40 10:53:39 -39.309499 0.1721 BFGS: 41 10:53:40 -39.313725 0.1329 BFGS: 42 10:53:40 -39.316597 0.1646 BFGS: 43 10:53:41 -39.319257 0.1673 BFGS: 44 10:53:41 -39.322233 0.1221 BFGS: 45 10:53:41 -39.324876 0.1232 BFGS: 46 10:53:41 -39.326381 0.0877 BFGS: 47 10:53:41 -39.327498 0.0799 BFGS: 48 10:53:42 -39.328823 0.0869 BFGS: 49 10:53:42 -39.330813 0.1383 BFGS: 50 10:53:43 -39.333546 0.1581 BFGS: 51 10:53:43 -39.336679 0.1824 BFGS: 52 10:53:43 -39.339403 0.1529 BFGS: 53 10:53:44 -39.341482 0.1230 BFGS: 54 10:53:44 -39.342826 0.0765 BFGS: 55 10:53:45 -39.343686 0.0622 BFGS: 56 10:53:45 -39.344253 0.0495 BFGS: 57 10:53:45 -39.344651 0.0683 BFGS: 58 10:53:45 -39.344994 0.0696 BFGS: 59 10:53:46 -39.345389 0.0601 BFGS: 60 10:53:46 -39.345864 0.0726 BFGS: 61 10:53:46 -39.346354 0.0688 BFGS: 62 10:53:47 -39.346732 0.0433 BFGS: 63 10:53:47 -39.346960 0.0341 BFGS: 64 10:53:48 -39.347105 0.0386 BFGS: 65 10:53:48 -39.347222 0.0299 BFGS: 66 10:53:48 -39.347327 0.0308 BFGS: 67 10:53:49 -39.347430 0.0367 BFGS: 68 10:53:49 -39.347542 0.0303 BFGS: 69 10:53:50 -39.347682 0.0361 BFGS: 70 10:53:50 -39.347854 0.0340 BFGS: 71 10:53:50 -39.348034 0.0347 BFGS: 72 10:53:51 -39.348183 0.0333 BFGS: 73 10:53:51 -39.348289 0.0190 BFGS: 74 10:53:52 -39.348365 0.0239 BFGS: 75 10:53:52 -39.348426 0.0219 BFGS: 76 10:53:52 -39.348488 0.0194 BFGS: 77 10:53:53 -39.348568 0.0234 BFGS: 78 10:53:53 -39.348689 0.0331 BFGS: 79 10:53:54 -39.348863 0.0439 BFGS: 80 10:53:54 -39.349062 0.0579 BFGS: 81 10:53:54 -39.349248 0.0586 BFGS: 82 10:53:54 -39.349385 0.0445 BFGS: 83 10:53:55 -39.349511 0.0329 BFGS: 84 10:53:55 -39.349625 0.0305 BFGS: 85 10:53:56 -39.349699 0.0216 BFGS: 86 10:53:56 -39.349757 0.0241 BFGS: 87 10:53:56 -39.349824 0.0323 BFGS: 88 10:53:57 -39.349940 0.0381 BFGS: 89 10:53:57 -39.350093 0.0428 BFGS: 90 10:53:57 -39.350222 0.0280 BFGS: 91 10:53:57 -39.350270 0.0104 BFGS: 92 10:53:57 -39.350281 0.0076 BFGS: 93 10:53:57 -39.350291 0.0109 BFGS: 94 10:53:58 -39.350312 0.0162 BFGS: 95 10:53:58 -39.350351 0.0213 BFGS: 96 10:53:59 -39.350414 0.0229 BFGS: 97 10:53:59 -39.350470 0.0171 BFGS: 98 10:54:00 -39.350494 0.0097 BFGS: 99 10:54:00 -39.350500 0.0035 BFGS: 100 10:54:00 -39.350501 0.0031 BFGS: 101 10:54:01 -39.350503 0.0036 BFGS: 102 10:54:01 -39.350505 0.0035 BFGS: 103 10:54:02 -39.350508 0.0053 BFGS: 104 10:54:02 -39.350512 0.0063 BFGS: 105 10:54:03 -39.350517 0.0061 BFGS: 106 10:54:03 -39.350521 0.0051 BFGS: 107 10:54:04 -39.350524 0.0024 BFGS: 108 10:54:04 -39.350524 0.0011 BFGS: 109 10:54:05 -39.350525 0.0008 BFGS: 110 10:54:05 -39.350525 0.0008 BFGS: 111 10:54:06 -39.350525 0.0008 BFGS: 112 10:54:06 -39.350525 0.0012 BFGS: 113 10:54:06 -39.350525 0.0014 BFGS: 114 10:54:07 -39.350526 0.0010 BFGS: 115 10:54:07 -39.350526 0.0003 BFGS: 116 10:54:08 -39.350526 0.0001 BFGS: 117 10:54:08 -39.350526 0.0000 BFGS: 118 10:54:09 -39.350526 0.0000 BFGS: 119 10:54:09 -39.350526 0.0000 BFGS: 120 10:54:09 -39.350526 0.0000 BFGS: 121 10:54:10 -39.350526 0.0000 BFGS: 122 10:54:10 -39.350526 0.0000 BFGS: 123 10:54:11 -39.350526 0.0000 Minimization converged after 123 steps. Maximum force component: 4.548817019881683e-09 eV/Angstrom Maximum stress component: 2.6662048658486023e-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 3.30127850e-34 1.60629525e-01] [6.37224249e-01 6.60255700e-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 2.64102280e-33 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 0.00000000e+00 9.72720778e-01] [6.65921745e-01 0.00000000e+00 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([[12.154630328230096, 1.1368470523124175e-18, 0.09788219629092502], [9.434191340768306e-19, 4.667112921570571, 9.685101396229888e-18], [-0.7970001679580513, 2.3653274944982842e-17, 11.60857129998635]]) forces = [[ 1.57122083e-10 -9.16274425e-28 -4.54453379e-10] [-7.44730293e-10 -6.56119076e-28 -2.93076467e-10] [ 1.41069677e-09 -9.18386760e-27 -4.54881702e-09] [ 1.03457144e-09 -5.30112893e-27 -2.63398830e-09] [ 8.96370095e-10 -4.73733917e-27 -2.35279337e-09] [-6.98175007e-10 3.28749752e-27 1.63560410e-09] [ 3.52264859e-10 9.83902239e-28 4.68337782e-10] [ 2.35122581e-10 2.04026755e-27 9.89858453e-10] [ 2.23506133e-10 2.22623672e-27 1.08133041e-09] [-1.78691152e-09 -8.08479961e-28 -3.28335258e-10] [-3.66759291e-12 6.77246224e-28 3.31656740e-10] [ 1.40218520e-09 -1.83983526e-27 -9.53523405e-10] [ 1.22649654e-09 8.28019029e-27 4.00695270e-09] [ 2.09410940e-10 4.33913844e-27 2.11614738e-09] [-1.67909239e-09 5.31593228e-27 2.66555356e-09] [-2.23516968e-09 -3.70736682e-27 -1.73045391e-09]] stress = [ 1.49939599e-11 2.05640785e-11 2.66620487e-11 1.74217255e-30 -7.89671693e-12 -2.45650127e-30] energy per atom = -2.4594078586776034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0