element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: AB2C_mC32_15_f_2ef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1416', '1.9495408', '1.63757', '125.177', '0.61031649', '0.082826721', '0.060140089', '0.84086488', '0.066489507', '0.43548157', '0.89384365', '0.4197604', '0.36358412', '0.050534335', '0.3611475'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'F', 'F', 'F', 'Li'] representative atom coordinates = [[0.56014009 0.34086488 0.06648951] [0. 0.61031649 0.25 ] [0. 0.08282672 0.25 ] [0.93548157 0.39384365 0.4197604 ] [0.36358412 0.05053433 0.3611475 ]] spacegroup = 15 cell = [[6.1416, 0, 0], [0, 11.9733, 0], [-5.7940532408291, 0, 8.2205979303478]] ========================================= Step Time Energy fmax BFGS: 0 16:11:49 -107.218724 4.313055 BFGS: 1 16:11:49 -109.495614 3.667440 BFGS: 2 16:11:50 -110.798633 3.035924 BFGS: 3 16:11:50 -111.664414 2.586089 BFGS: 4 16:11:51 -112.298550 2.191113 BFGS: 5 16:11:51 -112.807778 1.830166 BFGS: 6 16:11:52 -113.239747 1.480006 BFGS: 7 16:11:52 -113.614954 1.194065 BFGS: 8 16:11:53 -113.939634 1.256765 BFGS: 9 16:11:53 -114.215542 1.286176 BFGS: 10 16:11:54 -114.446402 1.274042 BFGS: 11 16:11:54 -114.635305 1.207174 BFGS: 12 16:11:54 -114.784296 1.109270 BFGS: 13 16:11:55 -114.899631 0.993422 BFGS: 14 16:11:55 -114.972415 0.881998 BFGS: 15 16:11:56 -115.027235 0.787883 BFGS: 16 16:11:56 -115.078358 0.705789 BFGS: 17 16:11:56 -115.128605 0.627204 BFGS: 18 16:11:57 -115.177849 0.552495 BFGS: 19 16:11:57 -115.225881 0.478642 BFGS: 20 16:11:58 -115.272237 0.479805 BFGS: 21 16:11:58 -115.317082 0.492978 BFGS: 22 16:11:58 -115.360266 0.501986 BFGS: 23 16:11:59 -115.402201 0.508227 BFGS: 24 16:11:59 -115.442120 0.513630 BFGS: 25 16:12:00 -115.481454 0.517474 BFGS: 26 16:12:00 -115.520244 0.521194 BFGS: 27 16:12:00 -115.559032 0.523386 BFGS: 28 16:12:01 -115.598313 0.561345 BFGS: 29 16:12:01 -115.638589 0.598704 BFGS: 30 16:12:02 -115.680117 0.635526 BFGS: 31 16:12:02 -115.723407 0.671268 BFGS: 32 16:12:02 -115.769057 0.705902 BFGS: 33 16:12:03 -115.817483 0.776960 BFGS: 34 16:12:03 -115.870028 0.864095 BFGS: 35 16:12:04 -115.927387 0.951098 BFGS: 36 16:12:04 -115.993365 1.031187 BFGS: 37 16:12:05 -116.073890 1.092678 BFGS: 38 16:12:05 -116.167369 1.083897 BFGS: 39 16:12:06 -116.281907 0.972213 BFGS: 40 16:12:06 -116.372486 0.855686 BFGS: 41 16:12:07 -116.455930 0.752653 BFGS: 42 16:12:07 -116.535029 0.666837 BFGS: 43 16:12:07 -116.607843 0.658488 BFGS: 44 16:12:07 -116.673195 0.651403 BFGS: 45 16:12:08 -116.730567 0.644031 BFGS: 46 16:12:08 -116.779912 0.635034 BFGS: 47 16:12:08 -116.821679 0.623166 BFGS: 48 16:12:09 -116.856869 0.607166 BFGS: 49 16:12:09 -116.887073 0.585703 BFGS: 50 16:12:10 -116.914423 0.565061 BFGS: 51 16:12:10 -116.941248 0.584084 BFGS: 52 16:12:11 -116.967853 0.594126 BFGS: 53 16:12:11 -116.995481 0.594350 BFGS: 54 16:12:12 -117.024511 0.585077 BFGS: 55 16:12:12 -117.054692 0.566608 BFGS: 56 16:12:13 -117.085461 0.539186 BFGS: 57 16:12:13 -117.116058 0.501938 BFGS: 58 16:12:14 -117.145639 0.456341 BFGS: 59 16:12:14 -117.173185 0.400143 BFGS: 60 16:12:14 -117.197473 0.332816 BFGS: 61 16:12:15 -117.216207 0.260236 BFGS: 62 16:12:15 -117.229722 0.193119 BFGS: 63 16:12:16 -117.238734 0.206103 BFGS: 64 16:12:16 -117.245064 0.189405 BFGS: 65 16:12:16 -117.252351 0.137185 BFGS: 66 16:12:17 -117.255112 0.105289 BFGS: 67 16:12:17 -117.256814 0.086336 BFGS: 68 16:12:18 -117.258057 0.083905 BFGS: 69 16:12:18 -117.259203 0.087699 BFGS: 70 16:12:18 -117.260232 0.091968 BFGS: 71 16:12:19 -117.261316 0.083594 BFGS: 72 16:12:19 -117.262304 0.058335 BFGS: 73 16:12:20 -117.262870 0.028351 BFGS: 74 16:12:20 -117.263069 0.012381 BFGS: 75 16:12:21 -117.263147 0.008248 BFGS: 76 16:12:21 -117.263197 0.005545 BFGS: 77 16:12:22 -117.263221 0.004724 BFGS: 78 16:12:22 -117.263229 0.003795 BFGS: 79 16:12:22 -117.263232 0.003017 BFGS: 80 16:12:23 -117.263232 0.002529 BFGS: 81 16:12:23 -117.263233 0.002312 BFGS: 82 16:12:24 -117.263233 0.002144 BFGS: 83 16:12:24 -117.263234 0.001843 BFGS: 84 16:12:25 -117.263235 0.001322 BFGS: 85 16:12:25 -117.263236 0.001130 BFGS: 86 16:12:26 -117.263237 0.001019 BFGS: 87 16:12:26 -117.263238 0.000569 BFGS: 88 16:12:27 -117.263238 0.000224 BFGS: 89 16:12:27 -117.263238 0.000079 BFGS: 90 16:12:28 -117.263238 0.000026 BFGS: 91 16:12:28 -117.263238 0.000013 BFGS: 92 16:12:29 -117.263238 0.000008 BFGS: 93 16:12:29 -117.263238 0.000003 BFGS: 94 16:12:30 -117.263238 0.000001 BFGS: 95 16:12:30 -117.263238 0.000000 BFGS: 96 16:12:31 -117.263238 0.000000 BFGS: 97 16:12:31 -117.263238 0.000000 BFGS: 98 16:12:32 -117.263238 0.000000 Minimization converged after 98 steps. Maximum force component: 7.794612890028866e-09 eV/Angstrom Maximum stress component: 3.6061437345451664e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Li', 'Li', 'Li', 'Li'] basis = [[5.70727483e-01 3.37118385e-01 7.07274827e-02] [4.29272517e-01 3.37118385e-01 4.29272517e-01] [7.07274827e-02 8.37118385e-01 7.07274827e-02] [9.29272517e-01 8.37118385e-01 4.29272517e-01] [4.29272517e-01 6.62881615e-01 9.29272517e-01] [5.70727483e-01 6.62881615e-01 5.70727483e-01] [9.29272517e-01 1.62881615e-01 9.29272517e-01] [7.07274827e-02 1.62881615e-01 5.70727483e-01] [2.24756502e-16 6.48602936e-01 2.50000000e-01] [5.00000000e-01 1.48602936e-01 2.50000000e-01] [1.80363739e-15 3.51397064e-01 7.50000000e-01] [5.00000000e-01 8.51397064e-01 7.50000000e-01] [1.50165347e-16 1.48602936e-01 2.50000000e-01] [5.00000000e-01 6.48602936e-01 2.50000000e-01] [1.80306008e-15 8.51397064e-01 7.50000000e-01] [5.00000000e-01 3.51397064e-01 7.50000000e-01] [9.19188621e-01 3.94462351e-01 4.19188621e-01] [8.08113789e-02 3.94462351e-01 8.08113788e-02] [4.19188621e-01 8.94462351e-01 4.19188621e-01] [5.80811379e-01 8.94462351e-01 8.08113788e-02] [8.08113789e-02 6.05537649e-01 5.80811379e-01] [9.19188621e-01 6.05537649e-01 9.19188621e-01] [5.80811379e-01 1.05537649e-01 5.80811379e-01] [4.19188621e-01 1.05537649e-01 9.19188621e-01] [3.47859283e-01 5.69609659e-02 3.47859283e-01] [6.52140717e-01 5.69609659e-02 1.52140717e-01] [8.47859283e-01 5.56960966e-01 3.47859283e-01] [1.52140717e-01 5.56960966e-01 1.52140717e-01] [6.52140717e-01 9.43039034e-01 6.52140717e-01] [3.47859283e-01 9.43039034e-01 8.47859283e-01] [1.52140717e-01 4.43039034e-01 6.52140717e-01] [8.47859283e-01 4.43039034e-01 8.47859283e-01]] cellpar = Cell([[5.907919236215711, 3.700426812099237e-18, -0.126591478675458], [6.821377621405904e-18, 11.944880660355969, -4.8298665937507254e-18], [-5.730192521711553, -6.89232456894475e-18, 8.420949698007563]]) forces = [[ 3.58539453e-09 -4.03167958e-09 -1.79365124e-09] [-3.58539453e-09 -4.03167958e-09 1.79365124e-09] [ 3.58539453e-09 -4.03167958e-09 -1.79365124e-09] [-3.58539453e-09 -4.03167958e-09 1.79365124e-09] [-3.58539453e-09 4.03167958e-09 1.79365124e-09] [ 3.58539453e-09 4.03167958e-09 -1.79365124e-09] [-3.58539453e-09 4.03167958e-09 1.79365124e-09] [ 3.58539453e-09 4.03167958e-09 -1.79365124e-09] [ 4.45127913e-27 7.79461289e-09 -3.15172177e-27] [ 4.45127913e-27 7.79461289e-09 -3.15172177e-27] [-4.45186169e-27 -7.79461289e-09 3.15173425e-27] [-4.45186169e-27 -7.79461289e-09 3.15173425e-27] [ 4.07468694e-28 7.13392737e-10 -2.88561408e-28] [ 4.07486219e-28 7.13392737e-10 -2.87743521e-28] [-4.07398064e-28 -7.13392737e-10 2.88457612e-28] [-4.07398064e-28 -7.13392737e-10 2.88457612e-28] [ 4.71649222e-09 -5.95802383e-09 -7.93374450e-10] [-4.71649222e-09 -5.95802383e-09 7.93374450e-10] [ 4.71649222e-09 -5.95802383e-09 -7.93374450e-10] [-4.71649222e-09 -5.95802383e-09 7.93374450e-10] [-4.71649222e-09 5.95802383e-09 7.93374450e-10] [ 4.71649222e-09 5.95802383e-09 -7.93374450e-10] [-4.71649222e-09 5.95802383e-09 7.93374450e-10] [ 4.71649222e-09 5.95802383e-09 -7.93374450e-10] [-5.31886577e-09 -4.20258580e-10 -3.51582788e-09] [ 5.31886577e-09 -4.20258580e-10 3.51582788e-09] [-5.31886577e-09 -4.20258580e-10 -3.51582788e-09] [ 5.31886577e-09 -4.20258580e-10 3.51582788e-09] [ 5.31886577e-09 4.20258580e-10 3.51582788e-09] [-5.31886577e-09 4.20258580e-10 -3.51582788e-09] [ 5.31886577e-09 4.20258580e-10 3.51582788e-09] [-5.31886577e-09 4.20258580e-10 -3.51582788e-09]] stress = [-3.60614373e-10 8.30781257e-11 -2.48061969e-10 4.58521702e-26 1.00323428e-10 -1.07376091e-26] energy per atom = -3.6644761845168765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C_mC32_15_f_2ef_f, while relaxed is AB2C_oC32_64_f_ef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.