element(s): ['F', 'Li', 'Rb'] AFLOW prototype label: A2BC_mC32_15_2ef_f_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: ['5.9451', '1.9201527', '1.5904695', '123.1992', '0.86402556', '0.43363115', '0.045515606', '0.88948784', '0.58541531', '0.13144744', '0.052461046', '0.63917712', '0.44558091', '0.83898816', '0.93171042'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'Li', 'Rb'] representative atom coordinates = [[0. 0.86402556 0.25 ] [0. 0.43363115 0.25 ] [0.54551561 0.38948784 0.58541531] [0.13144744 0.05246105 0.63917712] [0.94558091 0.33898816 0.93171042]] spacegroup = 15 cell = [[5.9451, 0, 0], [0, 11.4155, 0], [-5.1773735865202, 0, 7.912097256455]] ========================================= Step Time Energy fmax BFGS: 0 16:06:42 -108.583822 6.8276 BFGS: 1 16:06:43 -112.200866 5.6535 BFGS: 2 16:06:43 -114.435497 4.4947 BFGS: 3 16:06:43 -116.050874 3.5672 BFGS: 4 16:06:43 -117.205939 2.6697 BFGS: 5 16:06:43 -118.046794 1.8083 BFGS: 6 16:06:43 -118.638912 1.6199 BFGS: 7 16:06:43 -119.025558 1.6608 BFGS: 8 16:06:43 -119.234512 1.6740 BFGS: 9 16:06:43 -119.394996 1.6731 BFGS: 10 16:06:43 -119.548602 1.6544 BFGS: 11 16:06:43 -119.703060 1.6256 BFGS: 12 16:06:44 -119.860131 1.5900 BFGS: 13 16:06:44 -120.019133 1.5612 BFGS: 14 16:06:44 -120.177990 1.5238 BFGS: 15 16:06:44 -120.334996 1.4701 BFGS: 16 16:06:44 -120.489901 1.4096 BFGS: 17 16:06:44 -120.641721 1.3496 BFGS: 18 16:06:44 -120.788637 1.2853 BFGS: 19 16:06:44 -120.929982 1.2185 BFGS: 20 16:06:44 -121.065613 1.1567 BFGS: 21 16:06:44 -121.192852 1.0843 BFGS: 22 16:06:44 -121.312804 1.0157 BFGS: 23 16:06:44 -121.424008 0.9405 BFGS: 24 16:06:44 -121.526405 0.8656 BFGS: 25 16:06:45 -121.619573 0.7917 BFGS: 26 16:06:45 -121.704262 0.7329 BFGS: 27 16:06:45 -121.779035 0.6682 BFGS: 28 16:06:45 -121.845786 0.6823 BFGS: 29 16:06:45 -121.905270 0.7219 BFGS: 30 16:06:45 -121.958391 0.7565 BFGS: 31 16:06:46 -122.006566 0.7849 BFGS: 32 16:06:46 -122.051266 0.8063 BFGS: 33 16:06:46 -122.093973 0.8194 BFGS: 34 16:06:47 -122.135587 0.8286 BFGS: 35 16:06:47 -122.177296 0.8261 BFGS: 36 16:06:47 -122.219223 0.8158 BFGS: 37 16:06:48 -122.261769 0.7975 BFGS: 38 16:06:48 -122.304964 0.7715 BFGS: 39 16:06:48 -122.348770 0.7382 BFGS: 40 16:06:49 -122.392040 0.6996 BFGS: 41 16:06:49 -122.435484 0.6528 BFGS: 42 16:06:49 -122.478373 0.6004 BFGS: 43 16:06:49 -122.520490 0.5572 BFGS: 44 16:06:50 -122.560070 0.5535 BFGS: 45 16:06:50 -122.596318 0.5439 BFGS: 46 16:06:50 -122.629465 0.5275 BFGS: 47 16:06:50 -122.659719 0.5042 BFGS: 48 16:06:51 -122.687315 0.4709 BFGS: 49 16:06:51 -122.712683 0.4256 BFGS: 50 16:06:51 -122.736686 0.3701 BFGS: 51 16:06:52 -122.757617 0.3158 BFGS: 52 16:06:52 -122.777490 0.2485 BFGS: 53 16:06:52 -122.789897 0.1513 BFGS: 54 16:06:52 -122.800952 0.1364 BFGS: 55 16:06:53 -122.806947 0.1059 BFGS: 56 16:06:53 -122.810311 0.0991 BFGS: 57 16:06:53 -122.812777 0.0951 BFGS: 58 16:06:53 -122.814759 0.0932 BFGS: 59 16:06:53 -122.815975 0.1087 BFGS: 60 16:06:53 -122.817151 0.1191 BFGS: 61 16:06:54 -122.818837 0.1189 BFGS: 62 16:06:54 -122.820943 0.0968 BFGS: 63 16:06:54 -122.822740 0.0576 BFGS: 64 16:06:54 -122.823801 0.0321 BFGS: 65 16:06:54 -122.824314 0.0191 BFGS: 66 16:06:54 -122.824608 0.0083 BFGS: 67 16:06:55 -122.824682 0.0036 BFGS: 68 16:06:55 -122.824692 0.0020 BFGS: 69 16:06:55 -122.824693 0.0013 BFGS: 70 16:06:55 -122.824693 0.0015 BFGS: 71 16:06:55 -122.824693 0.0016 BFGS: 72 16:06:55 -122.824693 0.0016 BFGS: 73 16:06:55 -122.824694 0.0014 BFGS: 74 16:06:55 -122.824694 0.0010 BFGS: 75 16:06:56 -122.824694 0.0009 BFGS: 76 16:06:56 -122.824695 0.0006 BFGS: 77 16:06:56 -122.824695 0.0003 BFGS: 78 16:06:56 -122.824695 0.0003 BFGS: 79 16:06:56 -122.824695 0.0002 BFGS: 80 16:06:56 -122.824695 0.0001 BFGS: 81 16:06:56 -122.824695 0.0001 BFGS: 82 16:06:56 -122.824695 0.0000 BFGS: 83 16:06:56 -122.824695 0.0000 BFGS: 84 16:06:56 -122.824695 0.0000 BFGS: 85 16:06:56 -122.824695 0.0000 BFGS: 86 16:06:57 -122.824695 0.0000 BFGS: 87 16:06:57 -122.824695 0.0000 BFGS: 88 16:06:58 -122.824695 0.0000 BFGS: 89 16:06:58 -122.824695 0.0000 BFGS: 90 16:06:58 -122.824695 0.0000 BFGS: 91 16:06:58 -122.824695 0.0000 BFGS: 92 16:06:58 -122.824695 0.0000 BFGS: 93 16:06:58 -122.824695 0.0000 BFGS: 94 16:06:58 -122.824695 0.0000 Minimization converged after 94 steps. Maximum force component: 5.075249362024359e-09 eV/Angstrom Maximum stress component: 3.870847334469346e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[4.29344661e-16 8.29087344e-01 2.50000000e-01] [5.00000000e-01 3.29087344e-01 2.50000000e-01] [1.17101859e-15 1.70912656e-01 7.50000000e-01] [5.00000000e-01 6.70912656e-01 7.50000000e-01] [4.29358233e-16 4.68208970e-01 2.50000000e-01] [5.00000000e-01 9.68208970e-01 2.50000000e-01] [1.17100502e-15 5.31791030e-01 7.50000000e-01] [5.00000000e-01 3.17910303e-02 7.50000000e-01] [5.58320605e-01 3.74876296e-01 5.94186349e-01] [4.41679395e-01 3.74876296e-01 9.05813651e-01] [5.83206047e-02 8.74876296e-01 5.94186349e-01] [9.41679395e-01 8.74876296e-01 9.05813651e-01] [4.41679395e-01 6.25123704e-01 4.05813651e-01] [5.58320605e-01 6.25123704e-01 9.41863495e-02] [9.41679395e-01 1.25123704e-01 4.05813651e-01] [5.83206047e-02 1.25123704e-01 9.41863495e-02] [1.10958844e-01 4.77423270e-02 6.45090787e-01] [8.89041156e-01 4.77423270e-02 8.54909213e-01] [6.10958844e-01 5.47742327e-01 6.45090787e-01] [3.89041156e-01 5.47742327e-01 8.54909213e-01] [8.89041156e-01 9.52257673e-01 3.54909213e-01] [1.10958844e-01 9.52257673e-01 1.45090787e-01] [3.89041156e-01 4.52257673e-01 3.54909213e-01] [6.10958844e-01 4.52257673e-01 1.45090787e-01] [9.61063498e-01 3.44909816e-01 9.50452983e-01] [3.89365019e-02 3.44909816e-01 5.49547017e-01] [4.61063498e-01 8.44909816e-01 9.50452983e-01] [5.38936502e-01 8.44909816e-01 5.49547017e-01] [3.89365019e-02 6.55090184e-01 4.95470174e-02] [9.61063498e-01 6.55090184e-01 4.50452983e-01] [5.38936502e-01 1.55090184e-01 4.95470174e-02] [4.61063498e-01 1.55090184e-01 4.50452983e-01]] cellpar = Cell([[5.688467827071069, 1.2676231141311935e-19, 0.22248349295956277], [2.1392587535725007e-19, 11.71079468928518, -4.182146616438958e-18], [-4.654345483016693, -2.8871708714587303e-18, 7.2874551124138]]) forces = [[ 1.15486100e-29 4.70287928e-10 -1.70779245e-28] [ 1.06307022e-29 4.70287928e-10 -1.69342048e-28] [-9.50244703e-30 -4.70287928e-10 1.67913078e-28] [-9.71279437e-30 -4.70287928e-10 1.67904851e-28] [-8.12347287e-30 -4.44697598e-10 1.58809936e-28] [-1.03671778e-29 -4.44697598e-10 1.58722182e-28] [ 8.12347287e-30 4.44697598e-10 -1.58809936e-28] [ 7.33306969e-30 4.44697598e-10 -1.58472575e-28] [-3.98743777e-10 4.63131321e-10 2.62374386e-09] [ 3.98743777e-10 4.63131321e-10 -2.62374386e-09] [-3.98743777e-10 4.63131321e-10 2.62374386e-09] [ 3.98743777e-10 4.63131321e-10 -2.62374386e-09] [ 3.98743777e-10 -4.63131321e-10 -2.62374386e-09] [-3.98743777e-10 -4.63131321e-10 2.62374386e-09] [ 3.98743777e-10 -4.63131321e-10 -2.62374386e-09] [-3.98743777e-10 -4.63131321e-10 2.62374386e-09] [ 7.82030857e-11 4.65637987e-10 1.35926820e-09] [-7.82030857e-11 4.65637987e-10 -1.35926820e-09] [ 7.82030857e-11 4.65637987e-10 1.35926820e-09] [-7.82030857e-11 4.65637987e-10 -1.35926820e-09] [-7.82030857e-11 -4.65637987e-10 -1.35926820e-09] [ 7.82030857e-11 -4.65637987e-10 1.35926820e-09] [-7.82030857e-11 -4.65637987e-10 -1.35926820e-09] [ 7.82030857e-11 -4.65637987e-10 1.35926820e-09] [-2.06773417e-09 -2.67212847e-09 -5.07524936e-09] [ 2.06773417e-09 -2.67212847e-09 5.07524936e-09] [-2.06773417e-09 -2.67212847e-09 -5.07524936e-09] [ 2.06773417e-09 -2.67212847e-09 5.07524936e-09] [ 2.06773417e-09 2.67212847e-09 5.07524936e-09] [-2.06773417e-09 2.67212847e-09 -5.07524936e-09] [ 2.06773417e-09 2.67212847e-09 5.07524936e-09] [-2.06773417e-09 2.67212847e-09 -5.07524936e-09]] stress = [ 3.59483891e-11 -1.95742914e-11 3.87084733e-11 -4.24281535e-27 -1.45544801e-11 1.59344049e-27] energy per atom = -3.838271712138717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0