element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 15:36:35 -2694.238600 4.335374 BFGS: 1 15:36:36 -2706.250706 2.323038 BFGS: 2 15:36:39 -2708.791872 0.939615 BFGS: 3 15:36:40 -2709.901983 0.550316 BFGS: 4 15:36:41 -2710.404038 0.574103 BFGS: 5 15:36:42 -2710.640645 0.414807 BFGS: 6 15:36:45 -2710.778080 0.216113 BFGS: 7 15:36:46 -2710.848357 0.260849 BFGS: 8 15:36:47 -2710.913120 0.236069 BFGS: 9 15:36:49 -2710.961738 0.175781 BFGS: 10 15:36:52 -2710.985374 0.177560 BFGS: 11 15:36:55 -2710.996633 0.167324 BFGS: 12 15:36:58 -2711.004322 0.155114 BFGS: 13 15:37:01 -2711.000929 0.146750 BFGS: 14 15:37:04 -2711.004156 0.144213 BFGS: 15 15:37:09 -2711.007676 0.143746 BFGS: 16 15:37:12 -2711.015057 0.143151 BFGS: 17 15:37:14 -2711.036586 0.140422 BFGS: 18 15:37:15 -2711.057570 0.135970 BFGS: 19 15:37:16 -2711.072879 0.135933 BFGS: 20 15:37:17 -2711.095468 0.141261 BFGS: 21 15:37:20 -2711.111600 0.141819 BFGS: 22 15:37:23 -2711.127555 0.138877 BFGS: 23 15:37:27 -2711.142103 0.133365 BFGS: 24 15:37:29 -2711.170940 0.126028 BFGS: 25 15:37:31 -2711.184535 0.117549 BFGS: 26 15:37:34 -2711.195825 0.108139 BFGS: 27 15:37:36 -2711.215293 0.098155 BFGS: 28 15:37:38 -2711.224934 0.087923 BFGS: 29 15:37:39 -2711.250387 0.077790 BFGS: 30 15:37:40 -2711.257030 0.067460 BFGS: 31 15:37:42 -2711.262893 0.057406 BFGS: 32 15:37:43 -2711.267102 0.047688 BFGS: 33 15:37:46 -2711.276305 0.038449 BFGS: 34 15:37:49 -2711.278646 0.029892 BFGS: 35 15:37:51 -2711.279357 0.023971 BFGS: 36 15:37:54 -2711.280367 0.008175 BFGS: 37 15:37:58 -2711.280393 0.002656 BFGS: 38 15:38:01 -2711.280294 0.000576 BFGS: 39 15:38:05 -2711.280274 0.000237 BFGS: 40 15:38:08 -2711.280287 0.000111 BFGS: 41 15:38:12 -2711.280287 0.000020 BFGS: 42 15:38:15 -2711.280304 0.000004 BFGS: 43 15:38:17 -2711.280289 0.000001 BFGS: 44 15:38:21 -2711.280272 0.000001 BFGS: 45 15:38:24 -2711.280304 0.000000 BFGS: 46 15:38:27 -2711.280290 0.000000 BFGS: 47 15:38:30 -2711.280258 0.000000 BFGS: 48 15:38:32 -2711.280276 0.000000 BFGS: 49 15:38:35 -2711.280305 0.000000 BFGS: 50 15:38:37 -2711.280292 0.000000 BFGS: 51 15:38:39 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0.000000 BFGS: 9908 19:48:10 -2711.280261 0.000000 BFGS: 9909 19:48:11 -2711.280229 0.000001 BFGS: 9910 19:48:11 -2711.280260 0.000000 BFGS: 9911 19:48:11 -2711.280253 0.000000 BFGS: 9912 19:48:15 -2711.280256 0.000000 BFGS: 9913 19:48:19 -2711.280251 0.000000 BFGS: 9914 19:48:24 -2711.280227 0.000001 BFGS: 9915 19:48:25 -2711.280261 0.000000 BFGS: 9916 19:48:27 -2711.280248 0.000000 BFGS: 9917 19:48:31 -2711.280261 0.000000 BFGS: 9918 19:48:33 -2711.280228 0.000001 BFGS: 9919 19:48:37 -2711.280257 0.000000 BFGS: 9920 19:48:41 -2711.280229 0.000001 BFGS: 9921 19:48:44 -2711.280260 0.000000 BFGS: 9922 19:48:46 -2711.280253 0.000000 BFGS: 9923 19:48:49 -2711.280261 0.000000 BFGS: 9924 19:48:51 -2711.280229 0.000001 BFGS: 9925 19:48:53 -2711.280269 0.000000 BFGS: 9926 19:48:56 -2711.280247 0.000000 BFGS: 9927 19:49:00 -2711.280260 0.000000 BFGS: 9928 19:49:02 -2711.280229 0.000001 BFGS: 9929 19:49:05 -2711.280260 0.000000 BFGS: 9930 19:49:08 -2711.280252 0.000000 BFGS: 9931 19:49:10 -2711.280229 0.000001 BFGS: 9932 19:49:13 -2711.280257 0.000000 BFGS: 9933 19:49:15 -2711.280262 0.000000 BFGS: 9934 19:49:21 -2711.280228 0.000001 BFGS: 9935 19:49:24 -2711.280261 0.000000 BFGS: 9936 19:49:28 -2711.280253 0.000000 BFGS: 9937 19:49:29 -2711.280247 0.000000 BFGS: 9938 19:49:30 -2711.280260 0.000000 BFGS: 9939 19:49:32 -2711.280228 0.000001 BFGS: 9940 19:49:32 -2711.280273 0.000000 BFGS: 9941 19:49:32 -2711.280247 0.000000 BFGS: 9942 19:49:33 -2711.280260 0.000000 BFGS: 9943 19:49:33 -2711.280228 0.000001 BFGS: 9944 19:49:35 -2711.280258 0.000000 BFGS: 9945 19:49:39 -2711.280248 0.000000 BFGS: 9946 19:49:43 -2711.280261 0.000000 BFGS: 9947 19:49:46 -2711.280228 0.000001 BFGS: 9948 19:49:49 -2711.280261 0.000000 BFGS: 9949 19:49:51 -2711.280253 0.000000 BFGS: 9950 19:49:55 -2711.280228 0.000001 BFGS: 9951 19:49:58 -2711.280257 0.000000 BFGS: 9952 19:50:04 -2711.280262 0.000000 BFGS: 9953 19:50:06 -2711.280229 0.000001 BFGS: 9954 19:50:07 -2711.280260 0.000000 BFGS: 9955 19:50:09 -2711.280253 0.000000 BFGS: 9956 19:50:11 -2711.280247 0.000000 BFGS: 9957 19:50:11 -2711.280261 0.000000 BFGS: 9958 19:50:12 -2711.280228 0.000001 BFGS: 9959 19:50:15 -2711.280270 0.000000 BFGS: 9960 19:50:19 -2711.280229 0.000001 BFGS: 9961 19:50:23 -2711.280260 0.000000 BFGS: 9962 19:50:26 -2711.280253 0.000000 BFGS: 9963 19:50:30 -2711.280261 0.000000 BFGS: 9964 19:50:32 -2711.280229 0.000001 BFGS: 9965 19:50:33 -2711.280257 0.000000 BFGS: 9966 19:50:34 -2711.280248 0.000000 BFGS: 9967 19:50:34 -2711.280261 0.000000 BFGS: 9968 19:50:35 -2711.280228 0.000001 BFGS: 9969 19:50:36 -2711.280261 0.000000 BFGS: 9970 19:50:36 -2711.280253 0.000000 BFGS: 9971 19:50:39 -2711.280247 0.000000 BFGS: 9972 19:50:41 -2711.280261 0.000000 BFGS: 9973 19:50:43 -2711.280227 0.000001 BFGS: 9974 19:50:46 -2711.280273 0.000000 BFGS: 9975 19:50:48 -2711.280247 0.000000 BFGS: 9976 19:50:51 -2711.280260 0.000000 BFGS: 9977 19:50:54 -2711.280228 0.000001 BFGS: 9978 19:50:56 -2711.280261 0.000000 BFGS: 9979 19:51:00 -2711.280248 0.000000 BFGS: 9980 19:51:05 -2711.280260 0.000000 BFGS: 9981 19:51:06 -2711.280228 0.000001 BFGS: 9982 19:51:07 -2711.280258 0.000000 BFGS: 9983 19:51:10 -2711.280234 0.000000 BFGS: 9984 19:51:11 -2711.280261 0.000000 BFGS: 9985 19:51:12 -2711.280248 0.000000 BFGS: 9986 19:51:13 -2711.280260 0.000000 BFGS: 9987 19:51:17 -2711.280228 0.000001 BFGS: 9988 19:51:20 -2711.280258 0.000000 BFGS: 9989 19:51:23 -2711.280253 0.000000 BFGS: 9990 19:51:27 -2711.280233 0.000000 BFGS: 9991 19:51:30 -2711.280263 0.000000 BFGS: 9992 19:51:33 -2711.280245 0.000000 BFGS: 9993 19:51:35 -2711.280262 0.000000 BFGS: 9994 19:51:37 -2711.280228 0.000001 BFGS: 9995 19:51:39 -2711.280270 0.000000 BFGS: 9996 19:51:39 -2711.280248 0.000000 BFGS: 9997 19:51:41 -2711.280261 0.000000 BFGS: 9998 19:51:43 -2711.280229 0.000001 BFGS: 9999 19:51:47 -2711.280260 0.000000 BFGS: 10000 19:51:49 -2711.280253 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.66060200339771e-07 eV/Angstrom Maximum stress component: 3.321663382314206e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.60514169 0.10514169] [0.75 0.39485831 0.10514169] [0.75 0.60514169 0.89485831] [0.25 0.39485831 0.89485831] [0.10514169 0.25 0.60514169] [0.10514169 0.75 0.39485831] [0.89485831 0.75 0.60514169] [0.89485831 0.25 0.39485831] [0.60514169 0.10514169 0.25 ] [0.39485831 0.10514169 0.75 ] [0.60514169 0.89485831 0.75 ] [0.39485831 0.89485831 0.25 ] [0.25 0.89485831 0.39485831] [0.75 0.10514169 0.39485831] [0.75 0.89485831 0.60514169] [0.25 0.10514169 0.60514169] [0.39485831 0.25 0.89485831] [0.39485831 0.75 0.10514169] [0.60514169 0.75 0.89485831] [0.60514169 0.25 0.10514169] [0.89485831 0.39485831 0.25 ] [0.10514169 0.39485831 0.75 ] [0.89485831 0.60514169 0.75 ] [0.10514169 0.60514169 0.25 ] [0.25 0.58600239 0.91399761] [0.75 0.41399761 0.91399761] [0.75 0.58600239 0.08600239] [0.25 0.41399761 0.08600239] [0.91399761 0.25 0.58600239] [0.91399761 0.75 0.41399761] [0.08600239 0.75 0.58600239] [0.08600239 0.25 0.41399761] [0.58600239 0.91399761 0.25 ] [0.41399761 0.91399761 0.75 ] [0.58600239 0.08600239 0.75 ] [0.41399761 0.08600239 0.25 ] [0.25 0.91399761 0.58600239] [0.75 0.08600239 0.58600239] [0.75 0.91399761 0.41399761] [0.25 0.08600239 0.41399761] [0.58600239 0.25 0.91399761] [0.58600239 0.75 0.08600239] [0.41399761 0.75 0.91399761] [0.41399761 0.25 0.08600239] [0.91399761 0.58600239 0.25 ] [0.08600239 0.58600239 0.75 ] [0.91399761 0.41399761 0.75 ] [0.08600239 0.41399761 0.25 ] [0.22378995 0.22378995 0.01003728] [0.77621005 0.77621005 0.01003728] [0.77621005 0.22378995 0.98996272] [0.22378995 0.77621005 0.98996272] [0.01003728 0.22378995 0.22378995] [0.01003728 0.77621005 0.77621005] [0.98996272 0.77621005 0.22378995] [0.98996272 0.22378995 0.77621005] [0.22378995 0.01003728 0.22378995] [0.77621005 0.01003728 0.77621005] [0.22378995 0.98996272 0.77621005] [0.77621005 0.98996272 0.22378995] [0.72378995 0.72378995 0.48996272] [0.27621005 0.27621005 0.48996272] [0.72378995 0.27621005 0.51003728] [0.27621005 0.72378995 0.51003728] [0.72378995 0.51003728 0.27621005] [0.27621005 0.51003728 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[0.85217949 0.56804519 0.56804519] [0.85217949 0.43195481 0.43195481] [0.48947762 0.8443922 0.31371523] [0.51052238 0.1556078 0.31371523] [0.51052238 0.8443922 0.68628477] [0.48947762 0.1556078 0.68628477] [0.31371523 0.48947762 0.8443922 ] [0.31371523 0.51052238 0.1556078 ] [0.68628477 0.51052238 0.8443922 ] [0.68628477 0.48947762 0.1556078 ] [0.8443922 0.31371523 0.48947762] [0.1556078 0.31371523 0.51052238] [0.8443922 0.68628477 0.51052238] [0.1556078 0.68628477 0.48947762] [0.3443922 0.98947762 0.18628477] [0.6556078 0.01052238 0.18628477] [0.3443922 0.01052238 0.81371523] [0.6556078 0.98947762 0.81371523] [0.98947762 0.81371523 0.6556078 ] [0.01052238 0.81371523 0.3443922 ] [0.01052238 0.18628477 0.6556078 ] [0.98947762 0.18628477 0.3443922 ] [0.81371523 0.3443922 0.01052238] [0.81371523 0.6556078 0.98947762] [0.18628477 0.3443922 0.98947762] [0.18628477 0.6556078 0.01052238] [0.01052238 0.6556078 0.18628477] [0.98947762 0.3443922 0.18628477] [0.98947762 0.6556078 0.81371523] [0.01052238 0.3443922 0.81371523] [0.18628477 0.01052238 0.6556078 ] [0.18628477 0.98947762 0.3443922 ] [0.81371523 0.98947762 0.6556078 ] [0.81371523 0.01052238 0.3443922 ] [0.6556078 0.18628477 0.01052238] [0.3443922 0.18628477 0.98947762] [0.6556078 0.81371523 0.98947762] [0.3443922 0.81371523 0.01052238] [0.1556078 0.51052238 0.31371523] [0.8443922 0.48947762 0.31371523] [0.1556078 0.48947762 0.68628477] [0.8443922 0.51052238 0.68628477] [0.51052238 0.68628477 0.8443922 ] [0.48947762 0.68628477 0.1556078 ] [0.48947762 0.31371523 0.8443922 ] [0.51052238 0.31371523 0.1556078 ] [0.68628477 0.1556078 0.48947762] [0.68628477 0.8443922 0.51052238] [0.31371523 0.1556078 0.51052238] [0.31371523 0.8443922 0.48947762]] cellpar = Cell([[12.551626199014745, 1.3916177690289505e-31, 6.575315351129701e-32], [-3.912604439796736e-31, 12.551626199014745, 3.2682081496127196e-18], [-2.7466370382657153e-32, 3.268208149613341e-18, 12.551626199014745]]) forces = [[-2.37635693e-28 5.06507817e-09 5.06507817e-09] [ 2.47537180e-29 -5.06507817e-09 5.06507817e-09] [-5.28079318e-29 5.06507817e-09 -5.06507817e-09] [-1.58423795e-28 -5.06507817e-09 -5.06507817e-09] [ 5.06507817e-09 1.28914693e-27 5.06507817e-09] [ 5.06507817e-09 -1.21323553e-27 -5.06507817e-09] [-5.06507817e-09 1.26604346e-27 5.06507817e-09] [-5.06507817e-09 -1.31885140e-27 -5.06507817e-09] [ 5.06507817e-09 5.06507817e-09 1.26604346e-27] [-5.06507817e-09 5.06507817e-09 1.37165933e-27] [ 5.06507817e-09 -5.06507817e-09 -1.32215189e-27] [-5.06507817e-09 -5.06507817e-09 -1.08121570e-27] [ 1.32019829e-28 -5.06507817e-09 -5.06507817e-09] [-1.46805313e-40 5.06507817e-09 -5.06507817e-09] [ 1.18817846e-28 -5.06507817e-09 5.06507817e-09] [-1.58423795e-28 5.06507817e-09 5.06507817e-09] [-5.06507817e-09 -1.21323553e-27 -5.06507817e-09] [-5.06507817e-09 1.18683157e-27 5.06507817e-09] [ 5.06507817e-09 -1.13402364e-27 -5.06507817e-09] [ 5.06507817e-09 1.26604346e-27 5.06507817e-09] [-5.06507817e-09 -5.06507817e-09 -1.16042760e-27] [ 5.06507817e-09 -5.06507817e-09 -1.45417172e-27] [-5.06507817e-09 5.06507817e-09 1.31885140e-27] [ 5.06507817e-09 5.06507817e-09 1.16042760e-27] [-1.32019829e-29 1.50015337e-08 -1.50015337e-08] [-2.64039659e-29 -1.50015337e-08 -1.50015337e-08] [-5.28079318e-29 1.50015337e-08 1.50015337e-08] [ 5.28079318e-29 -1.50015337e-08 1.50015337e-08] [-1.50015337e-08 3.94572408e-27 1.50015337e-08] [-1.50015337e-08 -3.86651218e-27 -1.50015337e-08] [ 1.50015337e-08 3.84010822e-27 1.50015337e-08] [ 1.50015337e-08 -3.87971417e-27 -1.50015337e-08] [ 1.50015337e-08 -1.50015337e-08 -3.86651218e-27] [-1.50015337e-08 -1.50015337e-08 -3.87971417e-27] [ 1.50015337e-08 1.50015337e-08 3.78730029e-27] [-1.50015337e-08 1.50015337e-08 3.91932011e-27] [ 7.92118976e-29 -1.50015337e-08 1.50015337e-08] [-2.64039659e-29 1.50015337e-08 1.50015337e-08] [ 1.58423795e-28 -1.50015337e-08 -1.50015337e-08] [ 5.28079318e-29 1.50015337e-08 -1.50015337e-08] [ 1.50015337e-08 -3.91932011e-27 -1.50015337e-08] [ 1.50015337e-08 3.98533003e-27 1.50015337e-08] [-1.50015337e-08 -3.80050227e-27 -1.50015337e-08] [-1.50015337e-08 3.85331020e-27 1.50015337e-08] [-1.50015337e-08 1.50015337e-08 3.89291615e-27] [ 1.50015337e-08 1.50015337e-08 3.90611813e-27] [-1.50015337e-08 -1.50015337e-08 -3.85331020e-27] [ 1.50015337e-08 -1.50015337e-08 -3.84010822e-27] [-6.27302342e-08 -6.27302342e-08 6.85946433e-08] [ 6.27302342e-08 6.27302342e-08 6.85946433e-08] [ 6.27302342e-08 -6.27302342e-08 -6.85946433e-08] [-6.27302342e-08 6.27302342e-08 -6.85946433e-08] [ 6.85946433e-08 -6.27302342e-08 -6.27302342e-08] [ 6.85946433e-08 6.27302342e-08 6.27302342e-08] [-6.85946433e-08 6.27302342e-08 -6.27302342e-08] [-6.85946433e-08 -6.27302342e-08 6.27302342e-08] [-6.27302342e-08 6.85946433e-08 -6.27302342e-08] [ 6.27302342e-08 6.85946433e-08 6.27302342e-08] [-6.27302342e-08 -6.85946433e-08 6.27302342e-08] [ 6.27302342e-08 -6.85946433e-08 -6.27302342e-08] [-6.27302342e-08 -6.27302342e-08 -6.85946433e-08] [ 6.27302342e-08 6.27302342e-08 -6.85946433e-08] [-6.27302342e-08 6.27302342e-08 6.85946433e-08] [ 6.27302342e-08 -6.27302342e-08 6.85946433e-08] [-6.27302342e-08 6.85946433e-08 6.27302342e-08] [ 6.27302342e-08 6.85946433e-08 -6.27302342e-08] [ 6.27302342e-08 -6.85946433e-08 6.27302342e-08] [-6.27302342e-08 -6.85946433e-08 -6.27302342e-08] [ 6.85946433e-08 -6.27302342e-08 6.27302342e-08] [ 6.85946433e-08 6.27302342e-08 -6.27302342e-08] [-6.85946433e-08 -6.27302342e-08 -6.27302342e-08] [-6.85946433e-08 6.27302342e-08 6.27302342e-08] [ 4.36109220e-08 4.36109220e-08 2.41832899e-08] [-4.36109220e-08 -4.36109220e-08 2.41832899e-08] [-4.36109220e-08 4.36109220e-08 -2.41832899e-08] [ 4.36109220e-08 -4.36109220e-08 -2.41832899e-08] [ 2.41832899e-08 4.36109220e-08 4.36109220e-08] [ 2.41832899e-08 -4.36109220e-08 -4.36109220e-08] [-2.41832899e-08 -4.36109220e-08 4.36109220e-08] [-2.41832899e-08 4.36109220e-08 -4.36109220e-08] [ 4.36109220e-08 2.41832899e-08 4.36109220e-08] [-4.36109220e-08 2.41832899e-08 -4.36109220e-08] [ 4.36109220e-08 -2.41832899e-08 -4.36109220e-08] [-4.36109220e-08 -2.41832899e-08 4.36109220e-08] [ 4.36109220e-08 4.36109220e-08 -2.41832899e-08] [-4.36109220e-08 -4.36109220e-08 -2.41832899e-08] [ 4.36109220e-08 -4.36109220e-08 2.41832899e-08] [-4.36109220e-08 4.36109220e-08 2.41832899e-08] [ 4.36109220e-08 2.41832899e-08 -4.36109220e-08] [-4.36109220e-08 2.41832899e-08 4.36109220e-08] [-4.36109220e-08 -2.41832899e-08 -4.36109220e-08] [ 4.36109220e-08 -2.41832899e-08 4.36109220e-08] [ 2.41832899e-08 4.36109220e-08 -4.36109220e-08] [ 2.41832899e-08 -4.36109220e-08 4.36109220e-08] [-2.41832899e-08 4.36109220e-08 4.36109220e-08] [-2.41832899e-08 -4.36109220e-08 -4.36109220e-08] [-1.31272855e-07 1.66060200e-07 -9.62988393e-08] [ 1.31272855e-07 -1.66060200e-07 -9.62988393e-08] [ 1.31272855e-07 1.66060200e-07 9.62988393e-08] [-1.31272855e-07 -1.66060200e-07 9.62988393e-08] [-9.62988393e-08 -1.31272855e-07 1.66060200e-07] [-9.62988393e-08 1.31272855e-07 -1.66060200e-07] [ 9.62988393e-08 1.31272855e-07 1.66060200e-07] [ 9.62988393e-08 -1.31272855e-07 -1.66060200e-07] [ 1.66060200e-07 -9.62988393e-08 -1.31272855e-07] [-1.66060200e-07 -9.62988393e-08 1.31272855e-07] [ 1.66060200e-07 9.62988393e-08 1.31272855e-07] [-1.66060200e-07 9.62988393e-08 -1.31272855e-07] [ 1.66060200e-07 -1.31272855e-07 9.62988393e-08] [-1.66060200e-07 1.31272855e-07 9.62988393e-08] [ 1.66060200e-07 1.31272855e-07 -9.62988393e-08] [-1.66060200e-07 -1.31272855e-07 -9.62988393e-08] [-1.31272855e-07 -9.62988393e-08 -1.66060200e-07] [ 1.31272855e-07 -9.62988393e-08 1.66060200e-07] [ 1.31272855e-07 9.62988393e-08 -1.66060200e-07] [-1.31272855e-07 9.62988393e-08 1.66060200e-07] [-9.62988393e-08 1.66060200e-07 1.31272855e-07] [-9.62988393e-08 -1.66060200e-07 -1.31272855e-07] [ 9.62988393e-08 1.66060200e-07 -1.31272855e-07] [ 9.62988393e-08 -1.66060200e-07 1.31272855e-07] [ 1.31272855e-07 -1.66060200e-07 9.62988393e-08] [-1.31272855e-07 1.66060200e-07 9.62988393e-08] [-1.31272855e-07 -1.66060200e-07 -9.62988393e-08] [ 1.31272855e-07 1.66060200e-07 -9.62988393e-08] [ 9.62988393e-08 1.31272855e-07 -1.66060200e-07] [ 9.62988393e-08 -1.31272855e-07 1.66060200e-07] [-9.62988393e-08 -1.31272855e-07 -1.66060200e-07] [-9.62988393e-08 1.31272855e-07 1.66060200e-07] [-1.66060200e-07 9.62988393e-08 1.31272855e-07] [ 1.66060200e-07 9.62988393e-08 -1.31272855e-07] [-1.66060200e-07 -9.62988393e-08 -1.31272855e-07] [ 1.66060200e-07 -9.62988393e-08 1.31272855e-07] [-1.66060200e-07 1.31272855e-07 -9.62988393e-08] [ 1.66060200e-07 -1.31272855e-07 -9.62988393e-08] [-1.66060200e-07 -1.31272855e-07 9.62988393e-08] [ 1.66060200e-07 1.31272855e-07 9.62988393e-08] [ 1.31272855e-07 9.62988393e-08 1.66060200e-07] [-1.31272855e-07 9.62988393e-08 -1.66060200e-07] [-1.31272855e-07 -9.62988393e-08 1.66060200e-07] [ 1.31272855e-07 -9.62988393e-08 -1.66060200e-07] [ 9.62988393e-08 -1.66060200e-07 -1.31272855e-07] [ 9.62988393e-08 1.66060200e-07 1.31272855e-07] [-9.62988393e-08 -1.66060200e-07 1.31272855e-07] [-9.62988393e-08 1.66060200e-07 -1.31272855e-07]] stress = [ 3.32166338e-09 3.32166338e-09 3.32166338e-09 -3.61285491e-26 8.01162148e-32 1.55838661e-48] energy per atom = -18.828335089304815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0