element(s): ['Br', 'Cs', 'Li'] AFLOW prototype label: A4B3C_oC32_20_2ac_bc_b Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3932', '1.3043394', '0.7205175', '0.48795298', '0.03143749', '0.69973396', '0.10882067', '0.31459894', '0.68973076', '0.15866332', '0.73945537', '0.9225843', '0.22815768'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Br', 'Br', 'Cs', 'Cs', 'Li'] representative atom coordinates = [[0.48795298 0. 0. ] [0.03143749 0. 0. ] [0.31459894 0.68973076 0.15866332] [0. 0.69973396 0.25 ] [0.73945537 0.9225843 0.22815768] [0. 0.10882067 0.25 ]] spacegroup = 20 cell = [[11.3932, 0, 0], [0, 14.8606, 0], [0, 0, 8.209]] ========================================= Step Time Energy fmax BFGS: 0 13:06:11 -71.043963 5.230231 BFGS: 1 13:06:12 -72.796060 2.320550 BFGS: 2 13:06:12 -73.714881 1.373724 BFGS: 3 13:06:13 -74.415256 1.591656 BFGS: 4 13:06:14 -74.850018 1.746238 BFGS: 5 13:06:14 -75.180618 1.853376 BFGS: 6 13:06:14 -75.473764 1.931676 BFGS: 7 13:06:15 -75.748830 1.988209 BFGS: 8 13:06:15 -76.011698 2.030619 BFGS: 9 13:06:15 -76.263573 2.061805 BFGS: 10 13:06:16 -76.504296 2.084128 BFGS: 11 13:06:17 -76.733632 2.100041 BFGS: 12 13:06:17 -76.951261 2.109236 BFGS: 13 13:06:17 -77.157667 2.115124 BFGS: 14 13:06:18 -77.353190 2.115424 BFGS: 15 13:06:19 -77.538691 2.111541 BFGS: 16 13:06:19 -77.714924 2.104601 BFGS: 17 13:06:19 -77.882708 2.094341 BFGS: 18 13:06:20 -78.042844 2.082525 BFGS: 19 13:06:20 -78.195803 2.067642 BFGS: 20 13:06:21 -78.342443 2.050436 BFGS: 21 13:06:21 -78.483312 2.031321 BFGS: 22 13:06:22 -78.618912 2.010717 BFGS: 23 13:06:22 -78.749591 1.988333 BFGS: 24 13:06:23 -78.875731 1.964528 BFGS: 25 13:06:23 -78.997600 1.939436 BFGS: 26 13:06:24 -79.115421 1.913185 BFGS: 27 13:06:24 -79.229372 1.885893 BFGS: 28 13:06:25 -79.339610 1.858410 BFGS: 29 13:06:25 -79.446276 1.829853 BFGS: 30 13:06:25 -79.549471 1.800053 BFGS: 31 13:06:26 -79.649379 1.769624 BFGS: 32 13:06:26 -79.746009 1.738628 BFGS: 33 13:06:27 -79.839464 1.707142 BFGS: 34 13:06:27 -79.929847 1.675240 BFGS: 35 13:06:28 -80.017270 1.642988 BFGS: 36 13:06:28 -80.101847 1.610446 BFGS: 37 13:06:28 -80.183726 1.577674 BFGS: 38 13:06:29 -80.263087 1.546245 BFGS: 39 13:06:29 -80.339956 1.513371 BFGS: 40 13:06:30 -80.414562 1.480358 BFGS: 41 13:06:30 -80.487014 1.447231 BFGS: 42 13:06:30 -80.557435 1.414012 BFGS: 43 13:06:30 -80.625954 1.380713 BFGS: 44 13:06:31 -80.692703 1.347336 BFGS: 45 13:06:31 -80.757812 1.313878 BFGS: 46 13:06:32 -80.821406 1.280329 BFGS: 47 13:06:32 -80.883602 1.246673 BFGS: 48 13:06:32 -80.944512 1.212889 BFGS: 49 13:06:33 -81.004238 1.178950 BFGS: 50 13:06:33 -81.062924 1.144916 BFGS: 51 13:06:33 -81.120555 1.113586 BFGS: 52 13:06:34 -81.177516 1.083688 BFGS: 53 13:06:34 -81.233500 1.049268 BFGS: 54 13:06:34 -81.288716 1.014518 BFGS: 55 13:06:34 -81.343197 0.979403 BFGS: 56 13:06:35 -81.397029 0.945749 BFGS: 57 13:06:35 -81.450067 0.910231 BFGS: 58 13:06:35 -81.502515 0.895896 BFGS: 59 13:06:35 -81.554322 0.919901 BFGS: 60 13:06:36 -81.605503 0.942779 BFGS: 61 13:06:36 -81.656045 0.964344 BFGS: 62 13:06:36 -81.705952 0.984163 BFGS: 63 13:06:37 -81.755209 1.002165 BFGS: 64 13:06:37 -81.803797 1.018255 BFGS: 65 13:06:37 -81.851695 1.032333 BFGS: 66 13:06:38 -81.898878 1.044286 BFGS: 67 13:06:38 -81.945309 1.053994 BFGS: 68 13:06:38 -81.990996 1.061171 BFGS: 69 13:06:39 -82.035811 1.066097 BFGS: 70 13:06:39 -82.079783 1.068355 BFGS: 71 13:06:39 -82.122878 1.067740 BFGS: 72 13:06:40 -82.165035 1.063943 BFGS: 73 13:06:40 -82.206258 1.056401 BFGS: 74 13:06:40 -82.246438 1.045852 BFGS: 75 13:06:41 -82.285607 1.031062 BFGS: 76 13:06:41 -82.323559 1.012346 BFGS: 77 13:06:41 -82.360227 0.989688 BFGS: 78 13:06:42 -82.395798 0.961422 BFGS: 79 13:06:42 -82.430094 0.927697 BFGS: 80 13:06:42 -82.463207 0.887078 BFGS: 81 13:06:42 -82.495213 0.838303 BFGS: 82 13:06:43 -82.525723 0.780250 BFGS: 83 13:06:43 -82.555090 0.709317 BFGS: 84 13:06:43 -82.583392 0.623771 BFGS: 85 13:06:43 -82.607934 0.521772 BFGS: 86 13:06:43 -82.627837 0.415005 BFGS: 87 13:06:43 -82.645181 0.329606 BFGS: 88 13:06:43 -82.661388 0.273229 BFGS: 89 13:06:43 -82.677101 0.158195 BFGS: 90 13:06:43 -82.686103 0.107822 BFGS: 91 13:06:43 -82.692092 0.098823 BFGS: 92 13:06:44 -82.694948 0.080599 BFGS: 93 13:06:44 -82.696545 0.060990 BFGS: 94 13:06:44 -82.698326 0.064805 BFGS: 95 13:06:44 -82.699560 0.060959 BFGS: 96 13:06:44 -82.700099 0.046281 BFGS: 97 13:06:44 -82.700295 0.054414 BFGS: 98 13:06:44 -82.700497 0.059231 BFGS: 99 13:06:44 -82.700745 0.058932 BFGS: 100 13:06:45 -82.701054 0.051768 BFGS: 101 13:06:45 -82.701407 0.041857 BFGS: 102 13:06:45 -82.701817 0.032253 BFGS: 103 13:06:45 -82.702163 0.030932 BFGS: 104 13:06:45 -82.702757 0.030298 BFGS: 105 13:06:45 -82.703137 0.033945 BFGS: 106 13:06:45 -82.703722 0.034565 BFGS: 107 13:06:45 -82.704223 0.031069 BFGS: 108 13:06:46 -82.704705 0.027672 BFGS: 109 13:06:46 -82.704979 0.021471 BFGS: 110 13:06:46 -82.705117 0.016030 BFGS: 111 13:06:46 -82.705183 0.010224 BFGS: 112 13:06:46 -82.705216 0.007379 BFGS: 113 13:06:46 -82.705230 0.004960 BFGS: 114 13:06:46 -82.705236 0.003100 BFGS: 115 13:06:46 -82.705239 0.001556 BFGS: 116 13:06:46 -82.705241 0.001016 BFGS: 117 13:06:46 -82.705242 0.000749 BFGS: 118 13:06:46 -82.705242 0.000533 BFGS: 119 13:06:46 -82.705242 0.000377 BFGS: 120 13:06:46 -82.705243 0.000406 BFGS: 121 13:06:47 -82.705243 0.000447 BFGS: 122 13:06:47 -82.705243 0.000380 BFGS: 123 13:06:47 -82.705243 0.000225 BFGS: 124 13:06:47 -82.705243 0.000087 BFGS: 125 13:06:47 -82.705243 0.000029 BFGS: 126 13:06:47 -82.705243 0.000030 BFGS: 127 13:06:47 -82.705243 0.000028 BFGS: 128 13:06:47 -82.705243 0.000019 BFGS: 129 13:06:47 -82.705243 0.000009 BFGS: 130 13:06:47 -82.705243 0.000006 BFGS: 131 13:06:47 -82.705243 0.000003 BFGS: 132 13:06:47 -82.705243 0.000002 BFGS: 133 13:06:47 -82.705243 0.000001 BFGS: 134 13:06:48 -82.705243 0.000000 BFGS: 135 13:06:48 -82.705243 0.000000 BFGS: 136 13:06:48 -82.705243 0.000000 BFGS: 137 13:06:48 -82.705243 0.000000 BFGS: 138 13:06:48 -82.705243 0.000000 BFGS: 139 13:06:48 -82.705243 0.000000 Minimization converged after 139 steps. Maximum force component: 7.469776228336346e-09 eV/Angstrom Maximum stress component: 2.5065803086834898e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li'] basis = [[4.87424329e-01 0.00000000e+00 0.00000000e+00] [5.12575671e-01 0.00000000e+00 5.00000000e-01] [9.87424329e-01 5.00000000e-01 0.00000000e+00] [1.25756706e-02 5.00000000e-01 5.00000000e-01] [2.14610219e-02 4.81114685e-37 0.00000000e+00] [9.78538978e-01 0.00000000e+00 5.00000000e-01] [5.21461022e-01 5.00000000e-01 0.00000000e+00] [4.78538978e-01 5.00000000e-01 5.00000000e-01] [3.04097266e-01 7.16894962e-01 1.05426543e-01] [6.95902734e-01 2.83105038e-01 6.05426543e-01] [6.95902734e-01 7.16894962e-01 3.94573457e-01] [3.04097266e-01 2.83105038e-01 8.94573457e-01] [8.04097266e-01 2.16894962e-01 1.05426543e-01] [1.95902734e-01 7.83105038e-01 6.05426543e-01] [1.95902734e-01 2.16894962e-01 3.94573457e-01] [8.04097266e-01 7.83105038e-01 8.94573457e-01] [7.79568883e-17 7.39003741e-01 2.50000000e-01] [7.79568883e-17 2.60996259e-01 7.50000000e-01] [5.00000000e-01 2.39003741e-01 2.50000000e-01] [5.00000000e-01 7.60996259e-01 7.50000000e-01] [7.47210161e-01 9.59382561e-01 2.26297485e-01] [2.52789839e-01 4.06174389e-02 7.26297485e-01] [2.52789839e-01 9.59382561e-01 2.73702515e-01] [7.47210161e-01 4.06174389e-02 7.73702515e-01] [2.47210161e-01 4.59382561e-01 2.26297485e-01] [7.52789839e-01 5.40617439e-01 7.26297485e-01] [7.52789839e-01 4.59382561e-01 2.73702515e-01] [2.47210161e-01 5.40617439e-01 7.73702515e-01] [7.79568883e-17 1.38010239e-01 2.50000000e-01] [7.79568883e-17 8.61989761e-01 7.50000000e-01] [5.00000000e-01 6.38010239e-01 2.50000000e-01] [5.00000000e-01 3.61989761e-01 7.50000000e-01]] cellpar = Cell([11.361204792550161, 12.966662448330842, 8.165195143952417]) forces = [[ 7.46977623e-09 0.00000000e+00 -1.00643801e-31] [-7.46977623e-09 0.00000000e+00 0.00000000e+00] [ 7.46977623e-09 0.00000000e+00 0.00000000e+00] [-7.46977623e-09 0.00000000e+00 0.00000000e+00] [-2.41934392e-09 0.00000000e+00 0.00000000e+00] [ 2.41934392e-09 0.00000000e+00 0.00000000e+00] [-2.41934392e-09 0.00000000e+00 2.26448551e-31] [ 2.41934392e-09 0.00000000e+00 0.00000000e+00] [ 2.62892040e-10 -3.29478181e-09 -8.15303612e-10] [-2.62892040e-10 3.29478181e-09 -8.15303612e-10] [-2.62892040e-10 -3.29478181e-09 8.15303612e-10] [ 2.62892040e-10 3.29478181e-09 8.15303612e-10] [ 2.62892040e-10 -3.29478181e-09 -8.15303612e-10] [-2.62892040e-10 3.29478181e-09 -8.15303612e-10] [-2.62892040e-10 -3.29478181e-09 8.15303612e-10] [ 2.62892040e-10 3.29478181e-09 8.15303612e-10] [ 0.00000000e+00 -1.45230929e-09 0.00000000e+00] [-3.50094152e-32 1.45230929e-09 0.00000000e+00] [ 0.00000000e+00 -1.45230929e-09 0.00000000e+00] [ 0.00000000e+00 1.45230929e-09 0.00000000e+00] [-1.17281603e-09 2.25487644e-09 -5.82959910e-09] [ 1.17281603e-09 -2.25487644e-09 -5.82959910e-09] [ 1.17281603e-09 2.25487644e-09 5.82959910e-09] [-1.17281603e-09 -2.25487644e-09 5.82959910e-09] [-1.17281603e-09 2.25487644e-09 -5.82959910e-09] [ 1.17281603e-09 -2.25487644e-09 -5.82959910e-09] [ 1.17281603e-09 2.25487644e-09 5.82959910e-09] [-1.17281603e-09 -2.25487644e-09 5.82959910e-09] [ 0.00000000e+00 3.61774082e-10 0.00000000e+00] [ 0.00000000e+00 -3.61774082e-10 0.00000000e+00] [-2.80075322e-31 3.61774082e-10 0.00000000e+00] [ 2.10056491e-31 -3.61774082e-10 0.00000000e+00]] stress = [-2.50658031e-11 7.27610991e-13 -8.31478804e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.5845388378420244 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0