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 16:42:24 -71.043963 5.230231 BFGS: 1 16:42:25 -72.796060 2.320550 BFGS: 2 16:42:26 -73.714881 1.373724 BFGS: 3 16:42:26 -74.415256 1.591656 BFGS: 4 16:42:27 -74.850018 1.746238 BFGS: 5 16:42:27 -75.180618 1.853376 BFGS: 6 16:42:28 -75.473764 1.931676 BFGS: 7 16:42:29 -75.748830 1.988209 BFGS: 8 16:42:29 -76.011698 2.030619 BFGS: 9 16:42:30 -76.263573 2.061805 BFGS: 10 16:42:30 -76.504296 2.084128 BFGS: 11 16:42:31 -76.733632 2.100041 BFGS: 12 16:42:31 -76.951261 2.109236 BFGS: 13 16:42:32 -77.157667 2.115124 BFGS: 14 16:42:33 -77.353190 2.115424 BFGS: 15 16:42:33 -77.538691 2.111541 BFGS: 16 16:42:34 -77.714924 2.104601 BFGS: 17 16:42:35 -77.882708 2.094341 BFGS: 18 16:42:35 -78.042844 2.082525 BFGS: 19 16:42:36 -78.195803 2.067642 BFGS: 20 16:42:37 -78.342443 2.050436 BFGS: 21 16:42:38 -78.483312 2.031321 BFGS: 22 16:42:39 -78.618912 2.010717 BFGS: 23 16:42:39 -78.749591 1.988333 BFGS: 24 16:42:40 -78.875731 1.964528 BFGS: 25 16:42:41 -78.997600 1.939436 BFGS: 26 16:42:42 -79.115421 1.913185 BFGS: 27 16:42:43 -79.229372 1.885893 BFGS: 28 16:42:44 -79.339610 1.858410 BFGS: 29 16:42:45 -79.446276 1.829853 BFGS: 30 16:42:46 -79.549471 1.800053 BFGS: 31 16:42:47 -79.649379 1.769624 BFGS: 32 16:42:48 -79.746009 1.738628 BFGS: 33 16:42:49 -79.839464 1.707142 BFGS: 34 16:42:50 -79.929847 1.675240 BFGS: 35 16:42:51 -80.017270 1.642988 BFGS: 36 16:42:52 -80.101847 1.610446 BFGS: 37 16:42:53 -80.183726 1.577674 BFGS: 38 16:42:54 -80.263087 1.546245 BFGS: 39 16:42:55 -80.339956 1.513371 BFGS: 40 16:42:55 -80.414562 1.480358 BFGS: 41 16:42:56 -80.487014 1.447231 BFGS: 42 16:42:57 -80.557435 1.414012 BFGS: 43 16:42:58 -80.625954 1.380713 BFGS: 44 16:42:59 -80.692703 1.347336 BFGS: 45 16:43:01 -80.757812 1.313878 BFGS: 46 16:43:02 -80.821406 1.280329 BFGS: 47 16:43:03 -80.883602 1.246673 BFGS: 48 16:43:04 -80.944512 1.212889 BFGS: 49 16:43:05 -81.004238 1.178950 BFGS: 50 16:43:06 -81.062924 1.144916 BFGS: 51 16:43:07 -81.120555 1.113586 BFGS: 52 16:43:08 -81.177516 1.083688 BFGS: 53 16:43:09 -81.233500 1.049268 BFGS: 54 16:43:10 -81.288716 1.014518 BFGS: 55 16:43:11 -81.343197 0.979403 BFGS: 56 16:43:12 -81.397029 0.945749 BFGS: 57 16:43:13 -81.450067 0.910231 BFGS: 58 16:43:14 -81.502515 0.895896 BFGS: 59 16:43:15 -81.554322 0.919901 BFGS: 60 16:43:15 -81.605503 0.942779 BFGS: 61 16:43:16 -81.656045 0.964344 BFGS: 62 16:43:16 -81.705952 0.984163 BFGS: 63 16:43:17 -81.755209 1.002165 BFGS: 64 16:43:18 -81.803797 1.018255 BFGS: 65 16:43:19 -81.851695 1.032333 BFGS: 66 16:43:20 -81.898878 1.044286 BFGS: 67 16:43:20 -81.945309 1.053994 BFGS: 68 16:43:21 -81.990996 1.061171 BFGS: 69 16:43:21 -82.035811 1.066097 BFGS: 70 16:43:22 -82.079783 1.068355 BFGS: 71 16:43:23 -82.122878 1.067740 BFGS: 72 16:43:24 -82.165035 1.063943 BFGS: 73 16:43:25 -82.206258 1.056401 BFGS: 74 16:43:25 -82.246438 1.045852 BFGS: 75 16:43:26 -82.285607 1.031062 BFGS: 76 16:43:27 -82.323559 1.012346 BFGS: 77 16:43:27 -82.360227 0.989688 BFGS: 78 16:43:28 -82.395798 0.961422 BFGS: 79 16:43:29 -82.430094 0.927697 BFGS: 80 16:43:30 -82.463207 0.887078 BFGS: 81 16:43:30 -82.495213 0.838303 BFGS: 82 16:43:31 -82.525723 0.780250 BFGS: 83 16:43:32 -82.555090 0.709317 BFGS: 84 16:43:33 -82.583392 0.623771 BFGS: 85 16:43:33 -82.607934 0.521772 BFGS: 86 16:43:34 -82.627837 0.415005 BFGS: 87 16:43:35 -82.645181 0.329606 BFGS: 88 16:43:35 -82.661388 0.273229 BFGS: 89 16:43:36 -82.677101 0.158195 BFGS: 90 16:43:37 -82.686103 0.107822 BFGS: 91 16:43:38 -82.692092 0.098823 BFGS: 92 16:43:38 -82.694948 0.080599 BFGS: 93 16:43:39 -82.696545 0.060990 BFGS: 94 16:43:40 -82.698326 0.064805 BFGS: 95 16:43:41 -82.699560 0.060959 BFGS: 96 16:43:42 -82.700099 0.046281 BFGS: 97 16:43:43 -82.700295 0.054414 BFGS: 98 16:43:44 -82.700497 0.059231 BFGS: 99 16:43:44 -82.700745 0.058932 BFGS: 100 16:43:45 -82.701054 0.051768 BFGS: 101 16:43:46 -82.701407 0.041857 BFGS: 102 16:43:47 -82.701817 0.032253 BFGS: 103 16:43:48 -82.702163 0.030932 BFGS: 104 16:43:48 -82.702757 0.030298 BFGS: 105 16:43:49 -82.703137 0.033945 BFGS: 106 16:43:50 -82.703722 0.034565 BFGS: 107 16:43:51 -82.704223 0.031069 BFGS: 108 16:43:52 -82.704705 0.027672 BFGS: 109 16:43:52 -82.704979 0.021471 BFGS: 110 16:43:53 -82.705117 0.016030 BFGS: 111 16:43:54 -82.705183 0.010224 BFGS: 112 16:43:54 -82.705216 0.007379 BFGS: 113 16:43:55 -82.705230 0.004960 BFGS: 114 16:43:56 -82.705236 0.003100 BFGS: 115 16:43:57 -82.705239 0.001556 BFGS: 116 16:43:57 -82.705241 0.001016 BFGS: 117 16:43:58 -82.705242 0.000749 BFGS: 118 16:43:58 -82.705242 0.000533 BFGS: 119 16:43:59 -82.705242 0.000377 BFGS: 120 16:43:59 -82.705243 0.000406 BFGS: 121 16:44:00 -82.705243 0.000447 BFGS: 122 16:44:00 -82.705243 0.000380 BFGS: 123 16:44:01 -82.705243 0.000225 BFGS: 124 16:44:01 -82.705243 0.000087 BFGS: 125 16:44:02 -82.705243 0.000029 BFGS: 126 16:44:03 -82.705243 0.000030 BFGS: 127 16:44:03 -82.705243 0.000028 BFGS: 128 16:44:04 -82.705243 0.000019 BFGS: 129 16:44:05 -82.705243 0.000009 BFGS: 130 16:44:06 -82.705243 0.000006 BFGS: 131 16:44:06 -82.705243 0.000003 BFGS: 132 16:44:07 -82.705243 0.000002 BFGS: 133 16:44:08 -82.705243 0.000001 BFGS: 134 16:44:09 -82.705243 0.000000 BFGS: 135 16:44:10 -82.705243 0.000000 BFGS: 136 16:44:11 -82.705243 0.000000 BFGS: 137 16:44:12 -82.705243 0.000000 BFGS: 138 16:44:12 -82.705243 0.000000 BFGS: 139 16:44:13 -82.705243 0.000000 Minimization converged after 139 steps. Maximum force component: 7.469766703403423e-09 eV/Angstrom Maximum stress component: 2.5065811220572634e-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 2.17467388e-36 5.00000000e-01] [9.87424329e-01 5.00000000e-01 0.00000000e+00] [1.25756706e-02 5.00000000e-01 5.00000000e-01] [2.14610219e-02 0.00000000e+00 0.00000000e+00] [9.78538978e-01 1.52814266e-36 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, 12.96666244833084, 8.165195143952417]) forces = [[ 7.46976670e-09 0.00000000e+00 0.00000000e+00] [-7.46976670e-09 0.00000000e+00 2.01287601e-31] [ 7.46976670e-09 0.00000000e+00 4.02575202e-31] [-7.46976670e-09 0.00000000e+00 4.02575202e-31] [-2.41935025e-09 0.00000000e+00 0.00000000e+00] [ 2.41935025e-09 0.00000000e+00 0.00000000e+00] [-2.41935025e-09 0.00000000e+00 0.00000000e+00] [ 2.41935025e-09 0.00000000e+00 0.00000000e+00] [ 2.62890436e-10 -3.29481526e-09 -8.15305535e-10] [-2.62890436e-10 3.29481526e-09 -8.15305535e-10] [-2.62890436e-10 -3.29481526e-09 8.15305535e-10] [ 2.62890436e-10 3.29481526e-09 8.15305535e-10] [ 2.62890436e-10 -3.29481526e-09 -8.15305535e-10] [-2.62890436e-10 3.29481526e-09 -8.15305535e-10] [-2.62890436e-10 -3.29481526e-09 8.15305535e-10] [ 2.62890436e-10 3.29481526e-09 8.15305535e-10] [ 0.00000000e+00 -1.45231499e-09 0.00000000e+00] [ 0.00000000e+00 1.45231499e-09 0.00000000e+00] [ 0.00000000e+00 -1.45231499e-09 0.00000000e+00] [ 0.00000000e+00 1.45231499e-09 0.00000000e+00] [-1.17280907e-09 2.25491293e-09 -5.82961298e-09] [ 1.17280907e-09 -2.25491293e-09 -5.82961298e-09] [ 1.17280907e-09 2.25491293e-09 5.82961298e-09] [-1.17280907e-09 -2.25491293e-09 5.82961298e-09] [-1.17280907e-09 2.25491293e-09 -5.82961298e-09] [ 1.17280907e-09 -2.25491293e-09 -5.82961298e-09] [ 1.17280907e-09 2.25491293e-09 5.82961298e-09] [-1.17280907e-09 -2.25491293e-09 5.82961298e-09] [ 0.00000000e+00 3.61775450e-10 0.00000000e+00] [ 0.00000000e+00 -3.61775450e-10 0.00000000e+00] [ 0.00000000e+00 3.61775450e-10 0.00000000e+00] [ 0.00000000e+00 -3.61775450e-10 0.00000000e+00]] stress = [-2.50658112e-11 7.27298546e-13 -8.31491225e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.5845388378420258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0