element(s): ['Cl', 'Cs', 'Li'] 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: ['7.3694', '1.8945504', '1.5664505', '122.0958', '0.14306513', '0.56191297', '0.041737418', '0.88476785', '0.089691011', '0.45829874', '0.84407219', '0.43578361', '0.12612982', '0.051477019', '0.13483596'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cs', 'Li'] representative atom coordinates = [[0. 0.14306513 0.25 ] [0. 0.56191297 0.25 ] [0.54173742 0.38476785 0.08969101] [0.95829874 0.34407219 0.43578361] [0.12612982 0.05147702 0.13483596]] spacegroup = 15 cell = [[7.3694, 0, 0], [0, 13.9617, 0], [-6.133642067178, 0, 9.7794556817721]] ========================================= Step Time Energy fmax BFGS: 0 14:07:57 -93.121900 3.077420 BFGS: 1 14:07:58 -94.440289 2.009660 BFGS: 2 14:07:59 -95.626170 1.668036 BFGS: 3 14:07:59 -96.459214 1.793391 BFGS: 4 14:08:00 -97.020077 1.845112 BFGS: 5 14:08:01 -97.426383 1.851081 BFGS: 6 14:08:01 -97.762282 1.836155 BFGS: 7 14:08:02 -98.061598 1.802350 BFGS: 8 14:08:02 -98.336680 1.755654 BFGS: 9 14:08:03 -98.593083 1.714231 BFGS: 10 14:08:03 -98.833496 1.698267 BFGS: 11 14:08:04 -99.059901 1.670741 BFGS: 12 14:08:04 -99.273632 1.633904 BFGS: 13 14:08:06 -99.476255 1.591381 BFGS: 14 14:08:07 -99.669060 1.539751 BFGS: 15 14:08:08 -99.852649 1.481850 BFGS: 16 14:08:09 -100.024509 1.418976 BFGS: 17 14:08:10 -100.185288 1.353831 BFGS: 18 14:08:10 -100.334796 1.284010 BFGS: 19 14:08:11 -100.473219 1.209669 BFGS: 20 14:08:12 -100.600548 1.131535 BFGS: 21 14:08:14 -100.716806 1.051363 BFGS: 22 14:08:15 -100.821942 0.967203 BFGS: 23 14:08:16 -100.916278 0.879476 BFGS: 24 14:08:16 -101.000267 0.791453 BFGS: 25 14:08:17 -101.073691 0.700710 BFGS: 26 14:08:18 -101.137459 0.605919 BFGS: 27 14:08:19 -101.191946 0.515133 BFGS: 28 14:08:20 -101.237690 0.423143 BFGS: 29 14:08:21 -101.275734 0.332068 BFGS: 30 14:08:21 -101.307731 0.303288 BFGS: 31 14:08:22 -101.336277 0.281319 BFGS: 32 14:08:23 -101.365103 0.239634 BFGS: 33 14:08:23 -101.390311 0.233398 BFGS: 34 14:08:24 -101.410390 0.204474 BFGS: 35 14:08:25 -101.421307 0.192143 BFGS: 36 14:08:26 -101.427322 0.208757 BFGS: 37 14:08:26 -101.432632 0.198012 BFGS: 38 14:08:27 -101.437912 0.207019 BFGS: 39 14:08:28 -101.443219 0.230519 BFGS: 40 14:08:29 -101.449617 0.242160 BFGS: 41 14:08:30 -101.458045 0.228666 BFGS: 42 14:08:30 -101.468315 0.187691 BFGS: 43 14:08:31 -101.477166 0.133340 BFGS: 44 14:08:32 -101.484294 0.076028 BFGS: 45 14:08:33 -101.489035 0.076024 BFGS: 46 14:08:34 -101.490945 0.066645 BFGS: 47 14:08:34 -101.493205 0.052635 BFGS: 48 14:08:35 -101.494972 0.044597 BFGS: 49 14:08:36 -101.496131 0.041200 BFGS: 50 14:08:37 -101.496717 0.026179 BFGS: 51 14:08:37 -101.496974 0.024384 BFGS: 52 14:08:38 -101.497094 0.026121 BFGS: 53 14:08:38 -101.497150 0.028906 BFGS: 54 14:08:39 -101.497208 0.030706 BFGS: 55 14:08:40 -101.497313 0.031433 BFGS: 56 14:08:40 -101.497513 0.029601 BFGS: 57 14:08:41 -101.497807 0.022941 BFGS: 58 14:08:42 -101.498124 0.021760 BFGS: 59 14:08:42 -101.498307 0.017236 BFGS: 60 14:08:44 -101.498377 0.011032 BFGS: 61 14:08:45 -101.498412 0.006795 BFGS: 62 14:08:45 -101.498429 0.005346 BFGS: 63 14:08:46 -101.498436 0.004010 BFGS: 64 14:08:46 -101.498438 0.003867 BFGS: 65 14:08:46 -101.498440 0.003848 BFGS: 66 14:08:47 -101.498443 0.003512 BFGS: 67 14:08:47 -101.498447 0.002912 BFGS: 68 14:08:48 -101.498450 0.002822 BFGS: 69 14:08:49 -101.498452 0.002503 BFGS: 70 14:08:49 -101.498454 0.001776 BFGS: 71 14:08:50 -101.498455 0.001869 BFGS: 72 14:08:51 -101.498457 0.002087 BFGS: 73 14:08:51 -101.498459 0.001866 BFGS: 74 14:08:52 -101.498461 0.001201 BFGS: 75 14:08:53 -101.498462 0.000915 BFGS: 76 14:08:54 -101.498462 0.000572 BFGS: 77 14:08:55 -101.498462 0.000375 BFGS: 78 14:08:56 -101.498462 0.000395 BFGS: 79 14:08:57 -101.498462 0.000317 BFGS: 80 14:08:58 -101.498462 0.000274 BFGS: 81 14:08:59 -101.498462 0.000216 BFGS: 82 14:08:59 -101.498462 0.000103 BFGS: 83 14:09:00 -101.498462 0.000039 BFGS: 84 14:09:01 -101.498462 0.000019 BFGS: 85 14:09:01 -101.498462 0.000008 BFGS: 86 14:09:02 -101.498462 0.000002 BFGS: 87 14:09:03 -101.498462 0.000001 BFGS: 88 14:09:03 -101.498462 0.000000 BFGS: 89 14:09:04 -101.498462 0.000000 BFGS: 90 14:09:04 -101.498462 0.000000 BFGS: 91 14:09:05 -101.498462 0.000000 Minimization converged after 91 steps. Maximum force component: 5.4718080172129835e-09 eV/Angstrom Maximum stress component: 7.080893884728617e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[2.87056607e-16 1.68078970e-01 2.50000000e-01] [5.00000000e-01 6.68078970e-01 2.50000000e-01] [2.54745295e-16 8.31921030e-01 7.50000000e-01] [5.00000000e-01 3.31921030e-01 7.50000000e-01] [2.86819793e-16 5.56488335e-01 2.50000000e-01] [5.00000000e-01 5.64883345e-02 2.50000000e-01] [2.54982110e-16 4.43511665e-01 7.50000000e-01] [5.00000000e-01 9.43511665e-01 7.50000000e-01] [5.38364119e-01 3.71323481e-01 9.60553313e-02] [4.61635881e-01 3.71323481e-01 4.03944669e-01] [3.83641189e-02 8.71323481e-01 9.60553313e-02] [9.61635881e-01 8.71323481e-01 4.03944669e-01] [4.61635881e-01 6.28676519e-01 9.03944669e-01] [5.38364119e-01 6.28676519e-01 5.96055331e-01] [9.61635881e-01 1.28676519e-01 9.03944669e-01] [3.83641189e-02 1.28676519e-01 5.96055331e-01] [9.85598360e-01 3.59090964e-01 4.45602234e-01] [1.44016403e-02 3.59090964e-01 5.43977660e-02] [4.85598360e-01 8.59090964e-01 4.45602234e-01] [5.14401640e-01 8.59090964e-01 5.43977660e-02] [1.44016403e-02 6.40909036e-01 5.54397766e-01] [9.85598360e-01 6.40909036e-01 9.45602234e-01] [5.14401640e-01 1.40909036e-01 5.54397766e-01] [4.85598360e-01 1.40909036e-01 9.45602234e-01] [1.08625027e-01 5.06406772e-02 1.34468902e-01] [8.91374973e-01 5.06406772e-02 3.65531098e-01] [6.08625027e-01 5.50640677e-01 1.34468902e-01] [3.91374973e-01 5.50640677e-01 3.65531098e-01] [8.91374973e-01 9.49359323e-01 8.65531098e-01] [1.08625027e-01 9.49359323e-01 6.34468902e-01] [3.91374973e-01 4.49359323e-01 8.65531098e-01] [6.08625027e-01 4.49359323e-01 6.34468902e-01]] cellpar = Cell([[6.95921371175631, 2.167936310424555e-18, 0.10312976354546455], [4.243056109993449e-18, 13.41065218017095, 1.9308292847855025e-17], [-5.655135396676281, 1.1733604113310546e-17, 9.504424469111228]]) forces = [[ 1.73166799e-27 5.47180802e-09 7.87745769e-27] [ 1.73166799e-27 5.47180802e-09 7.87745769e-27] [-1.73124977e-27 -5.47180802e-09 -7.87816060e-27] [-1.73142132e-27 -5.47180802e-09 -7.87816314e-27] [-3.92583109e-28 -1.24297162e-09 -1.78958662e-27] [-3.92617961e-28 -1.24297162e-09 -1.78952804e-27] [ 3.92583109e-28 1.24297162e-09 1.78958662e-27] [ 3.93269340e-28 1.24297162e-09 1.78959679e-27] [ 8.38828251e-10 8.50719697e-10 1.22497603e-09] [-8.38828251e-10 8.50719697e-10 -1.22497603e-09] [ 8.38828251e-10 8.50719697e-10 1.22497603e-09] [-8.38828251e-10 8.50719697e-10 -1.22497603e-09] [-8.38828251e-10 -8.50719697e-10 -1.22497603e-09] [ 8.38828251e-10 -8.50719697e-10 1.22497603e-09] [-8.38828251e-10 -8.50719697e-10 -1.22497603e-09] [ 8.38828251e-10 -8.50719697e-10 1.22497603e-09] [ 8.29425949e-10 -2.95983994e-10 -9.39315213e-10] [-8.29425949e-10 -2.95983994e-10 9.39315213e-10] [ 8.29425949e-10 -2.95983994e-10 -9.39315213e-10] [-8.29425949e-10 -2.95983994e-10 9.39315213e-10] [-8.29425949e-10 2.95983994e-10 9.39315213e-10] [ 8.29425949e-10 2.95983994e-10 -9.39315213e-10] [-8.29425949e-10 2.95983994e-10 9.39315213e-10] [ 8.29425949e-10 2.95983994e-10 -9.39315213e-10] [ 2.09347505e-09 -2.99254229e-09 -1.06707315e-09] [-2.09347505e-09 -2.99254229e-09 1.06707315e-09] [ 2.09347505e-09 -2.99254229e-09 -1.06707315e-09] [-2.09347505e-09 -2.99254229e-09 1.06707315e-09] [-2.09347505e-09 2.99254229e-09 1.06707315e-09] [ 2.09347505e-09 2.99254229e-09 -1.06707315e-09] [-2.09347505e-09 2.99254229e-09 1.06707315e-09] [ 2.09347505e-09 2.99254229e-09 -1.06707315e-09]] stress = [2.85890097e-13 7.08089388e-11 3.17363260e-11 1.89373922e-29 1.94914887e-11 6.64070017e-29] energy per atom = -3.1718269504859706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0