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_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 16:25:06 -850.170559 12.268734 BFGS: 1 16:25:06 -876.412074 3.196480 BFGS: 2 16:25:07 -879.118833 1.938584 BFGS: 3 16:25:07 -880.768531 1.842055 BFGS: 4 16:25:08 -883.118379 1.345043 BFGS: 5 16:25:08 -884.382274 1.197344 BFGS: 6 16:25:08 -884.872358 0.452782 BFGS: 7 16:25:09 -885.000819 0.380606 BFGS: 8 16:25:09 -885.141066 0.436636 BFGS: 9 16:25:09 -885.373887 0.475931 BFGS: 10 16:25:09 -887.900375 3.586471 BFGS: 11 16:25:10 -877.459594 9.260295 BFGS: 12 16:25:10 -888.481833 3.046162 BFGS: 13 16:25:10 -887.251838 4.193214 BFGS: 14 16:25:10 -889.090028 1.624775 BFGS: 15 16:25:10 -889.044170 2.647485 BFGS: 16 16:25:11 -889.374875 1.021259 BFGS: 17 16:25:11 -889.499352 1.009830 BFGS: 18 16:25:11 -889.664094 0.941567 BFGS: 19 16:25:11 -889.794266 0.875706 BFGS: 20 16:25:12 -889.908460 0.813376 BFGS: 21 16:25:12 -890.011858 0.763122 BFGS: 22 16:25:12 -890.109372 0.720165 BFGS: 23 16:25:12 -890.202994 0.683519 BFGS: 24 16:25:12 -890.294473 0.650888 BFGS: 25 16:25:13 -890.384512 0.621620 BFGS: 26 16:25:13 -890.473628 0.594826 BFGS: 27 16:25:14 -890.561991 0.570124 BFGS: 28 16:25:14 -890.649714 0.547077 BFGS: 29 16:25:14 -890.738788 0.530720 BFGS: 30 16:25:14 -890.825605 0.513594 BFGS: 31 16:25:15 -890.913466 0.493276 BFGS: 32 16:25:15 -891.000078 0.474340 BFGS: 33 16:25:15 -891.086104 0.455652 BFGS: 34 16:25:15 -891.171457 0.421244 BFGS: 35 16:25:15 -891.253940 0.416754 BFGS: 36 16:25:16 -891.337104 0.411796 BFGS: 37 16:25:16 -891.421069 0.405018 BFGS: 38 16:25:16 -891.504829 0.397153 BFGS: 39 16:25:16 -891.588161 0.388259 BFGS: 40 16:25:17 -891.670831 0.378519 BFGS: 41 16:25:17 -891.752561 0.368149 BFGS: 42 16:25:17 -891.833037 0.357433 BFGS: 43 16:25:17 -891.911902 0.346727 BFGS: 44 16:25:17 -891.988761 0.336475 BFGS: 45 16:25:18 -892.063176 0.327222 BFGS: 46 16:25:18 -892.134666 0.319620 BFGS: 47 16:25:18 -892.202705 0.314417 BFGS: 48 16:25:18 -892.266729 0.312419 BFGS: 49 16:25:19 -892.328700 0.314393 BFGS: 50 16:25:19 -892.382210 0.319870 BFGS: 51 16:25:19 -892.428573 0.330019 BFGS: 52 16:25:20 -892.467843 0.346117 BFGS: 53 16:25:20 -892.499962 0.367313 BFGS: 54 16:25:20 -892.525001 0.392420 BFGS: 55 16:25:21 -892.544501 0.416290 BFGS: 56 16:25:21 -892.554397 0.416184 BFGS: 57 16:25:21 -892.571620 0.390535 BFGS: 58 16:25:22 -892.581564 0.350717 BFGS: 59 16:25:22 -892.588406 0.302506 BFGS: 60 16:25:22 -892.590841 0.282467 BFGS: 61 16:25:23 -892.592155 0.271234 BFGS: 62 16:25:23 -892.593720 0.262114 BFGS: 63 16:25:23 -892.595333 0.257007 BFGS: 64 16:25:23 -892.597276 0.255833 BFGS: 65 16:25:24 -892.598249 0.258723 BFGS: 66 16:25:24 -892.598776 0.262312 BFGS: 67 16:25:24 -892.599125 0.265287 BFGS: 68 16:25:24 -892.599494 0.268085 BFGS: 69 16:25:25 -892.599857 0.269946 BFGS: 70 16:25:25 -892.600078 0.269934 BFGS: 71 16:25:25 -892.600150 0.268949 BFGS: 72 16:25:25 -892.600169 0.268018 BFGS: 73 16:25:26 -892.600169 0.267335 BFGS: 74 16:25:26 -892.600165 0.266967 BFGS: 75 16:25:26 -892.600159 0.266674 BFGS: 76 16:25:26 -892.600158 0.266630 BFGS: 77 16:25:27 -892.600153 0.266482 BFGS: 78 16:25:27 -892.600150 0.266398 BFGS: 79 16:25:27 -892.600149 0.266241 BFGS: 80 16:25:27 -892.600159 0.266049 BFGS: 81 16:25:27 -892.600209 0.265734 BFGS: 82 16:25:28 -892.600369 0.265185 BFGS: 83 16:25:28 -892.600846 0.264074 BFGS: 84 16:25:29 -892.602172 0.264030 BFGS: 85 16:25:29 -892.605731 0.287568 BFGS: 86 16:25:29 -892.614856 0.319493 BFGS: 87 16:25:30 -892.635011 0.351861 BFGS: 88 16:25:30 -892.668262 0.347358 BFGS: 89 16:25:31 -892.697902 0.319475 BFGS: 90 16:25:31 -892.727158 0.272824 BFGS: 91 16:25:32 -892.753842 0.214486 BFGS: 92 16:25:32 -892.776286 0.148403 BFGS: 93 16:25:32 -892.796579 0.133932 BFGS: 94 16:25:33 -892.813756 0.103468 BFGS: 95 16:25:33 -892.824498 0.134814 BFGS: 96 16:25:34 -892.828597 0.123319 BFGS: 97 16:25:34 -892.835813 0.068299 BFGS: 98 16:25:34 -892.839351 0.029610 BFGS: 99 16:25:35 -892.839662 0.032059 BFGS: 100 16:25:35 -892.840002 0.031697 BFGS: 101 16:25:36 -892.840265 0.020549 BFGS: 102 16:25:36 -892.840184 0.006587 BFGS: 103 16:25:36 -892.840106 0.001173 BFGS: 104 16:25:37 -892.840108 0.000225 BFGS: 105 16:25:37 -892.840112 0.000063 BFGS: 106 16:25:38 -892.840113 0.000012 BFGS: 107 16:25:38 -892.840113 0.000002 BFGS: 108 16:25:38 -892.840113 0.000000 BFGS: 109 16:25:39 -892.840113 0.000000 BFGS: 110 16:25:39 -892.840113 0.000000 Minimization converged after 110 steps. Maximum force component: 4.893011755783963e-09 eV/Angstrom Maximum stress component: 1.5326070828750977e-10 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 0.60888745 0.10888745] [0.75 0.39111255 0.10888745] [0.75 0.60888745 0.89111255] [0.25 0.39111255 0.89111255] [0.10888745 0.25 0.60888745] [0.10888745 0.75 0.39111255] [0.89111255 0.75 0.60888745] [0.89111255 0.25 0.39111255] [0.60888745 0.10888745 0.25 ] [0.39111255 0.10888745 0.75 ] [0.60888745 0.89111255 0.75 ] [0.39111255 0.89111255 0.25 ] [0.25 0.89111255 0.39111255] [0.75 0.10888745 0.39111255] [0.75 0.89111255 0.60888745] [0.25 0.10888745 0.60888745] [0.39111255 0.25 0.89111255] [0.39111255 0.75 0.10888745] [0.60888745 0.75 0.89111255] [0.60888745 0.25 0.10888745] [0.89111255 0.39111255 0.25 ] [0.10888745 0.39111255 0.75 ] [0.89111255 0.60888745 0.75 ] [0.10888745 0.60888745 0.25 ] [0.25 0.58291237 0.91708763] [0.75 0.41708763 0.91708763] [0.75 0.58291237 0.08291237] [0.25 0.41708763 0.08291237] [0.91708763 0.25 0.58291237] [0.91708763 0.75 0.41708763] [0.08291237 0.75 0.58291237] [0.08291237 0.25 0.41708763] [0.58291237 0.91708763 0.25 ] [0.41708763 0.91708763 0.75 ] [0.58291237 0.08291237 0.75 ] [0.41708763 0.08291237 0.25 ] [0.25 0.91708763 0.58291237] [0.75 0.08291237 0.58291237] [0.75 0.91708763 0.41708763] [0.25 0.08291237 0.41708763] [0.58291237 0.25 0.91708763] [0.58291237 0.75 0.08291237] [0.41708763 0.75 0.91708763] [0.41708763 0.25 0.08291237] [0.91708763 0.58291237 0.25 ] [0.08291237 0.58291237 0.75 ] [0.91708763 0.41708763 0.75 ] [0.08291237 0.41708763 0.25 ] [0.22670083 0.22670083 0.00431613] [0.77329917 0.77329917 0.00431613] [0.77329917 0.22670083 0.99568387] [0.22670083 0.77329917 0.99568387] [0.00431613 0.22670083 0.22670083] [0.00431613 0.77329917 0.77329917] [0.99568387 0.77329917 0.22670083] [0.99568387 0.22670083 0.77329917] [0.22670083 0.00431613 0.22670083] [0.77329917 0.00431613 0.77329917] [0.22670083 0.99568387 0.77329917] [0.77329917 0.99568387 0.22670083] [0.72670083 0.72670083 0.49568387] [0.27329917 0.27329917 0.49568387] [0.72670083 0.27329917 0.50431613] [0.27329917 0.72670083 0.50431613] [0.72670083 0.50431613 0.27329917] [0.27329917 0.50431613 0.72670083] [0.27329917 0.49568387 0.27329917] [0.72670083 0.49568387 0.72670083] [0.50431613 0.72670083 0.27329917] [0.50431613 0.27329917 0.72670083] [0.49568387 0.72670083 0.72670083] [0.49568387 0.27329917 0.27329917] [0.06238319 0.06238319 0.63112693] [0.93761681 0.93761681 0.63112693] [0.93761681 0.06238319 0.36887307] [0.06238319 0.93761681 0.36887307] [0.63112693 0.06238319 0.06238319] [0.63112693 0.93761681 0.93761681] [0.36887307 0.93761681 0.06238319] [0.36887307 0.06238319 0.93761681] [0.06238319 0.63112693 0.06238319] [0.93761681 0.63112693 0.93761681] [0.06238319 0.36887307 0.93761681] [0.93761681 0.36887307 0.06238319] [0.56238319 0.56238319 0.86887307] [0.43761681 0.43761681 0.86887307] [0.56238319 0.43761681 0.13112693] [0.43761681 0.56238319 0.13112693] [0.56238319 0.13112693 0.43761681] [0.43761681 0.13112693 0.56238319] [0.43761681 0.86887307 0.43761681] [0.56238319 0.86887307 0.56238319] [0.13112693 0.56238319 0.43761681] [0.13112693 0.43761681 0.56238319] [0.86887307 0.56238319 0.56238319] [0.86887307 0.43761681 0.43761681] [0.49166577 0.85171849 0.31938154] [0.50833423 0.14828151 0.31938154] [0.50833423 0.85171849 0.68061846] [0.49166577 0.14828151 0.68061846] [0.31938154 0.49166577 0.85171849] [0.31938154 0.50833423 0.14828151] [0.68061846 0.50833423 0.85171849] [0.68061846 0.49166577 0.14828151] [0.85171849 0.31938154 0.49166577] [0.14828151 0.31938154 0.50833423] [0.85171849 0.68061846 0.50833423] [0.14828151 0.68061846 0.49166577] [0.35171849 0.99166577 0.18061846] [0.64828151 0.00833423 0.18061846] [0.35171849 0.00833423 0.81938154] [0.64828151 0.99166577 0.81938154] [0.99166577 0.81938154 0.64828151] [0.00833423 0.81938154 0.35171849] [0.00833423 0.18061846 0.64828151] [0.99166577 0.18061846 0.35171849] [0.81938154 0.35171849 0.00833423] [0.81938154 0.64828151 0.99166577] [0.18061846 0.35171849 0.99166577] [0.18061846 0.64828151 0.00833423] [0.00833423 0.64828151 0.18061846] [0.99166577 0.35171849 0.18061846] [0.99166577 0.64828151 0.81938154] [0.00833423 0.35171849 0.81938154] [0.18061846 0.00833423 0.64828151] [0.18061846 0.99166577 0.35171849] [0.81938154 0.99166577 0.64828151] [0.81938154 0.00833423 0.35171849] [0.64828151 0.18061846 0.00833423] [0.35171849 0.18061846 0.99166577] [0.64828151 0.81938154 0.99166577] [0.35171849 0.81938154 0.00833423] [0.14828151 0.50833423 0.31938154] [0.85171849 0.49166577 0.31938154] [0.14828151 0.49166577 0.68061846] [0.85171849 0.50833423 0.68061846] [0.50833423 0.68061846 0.85171849] [0.49166577 0.68061846 0.14828151] [0.49166577 0.31938154 0.85171849] [0.50833423 0.31938154 0.14828151] [0.68061846 0.14828151 0.49166577] [0.68061846 0.85171849 0.50833423] [0.31938154 0.14828151 0.50833423] [0.31938154 0.85171849 0.49166577]] cellpar = Cell([[12.423448088550616, -1.0039419219179992e-31, 2.0474955393381092e-32], [-8.560364658021464e-32, 12.423448088550616, 4.793843320882827e-19], [2.967520205462547e-32, 4.793843320883301e-19, 12.423448088550616]]) forces = [[ 6.53358167e-29 -2.98041599e-10 -2.98041599e-10] [-1.96007450e-28 2.98041599e-10 -2.98041599e-10] [ 1.56805960e-28 -2.98041599e-10 2.98041599e-10] [-2.61343267e-29 2.98041599e-10 2.98041599e-10] [-2.98041599e-10 1.46337777e-29 -2.98041599e-10] [-2.98041599e-10 8.33699473e-29 2.98041599e-10] [ 2.98041599e-10 4.07681044e-29 -2.98041599e-10] [ 2.98041599e-10 -2.77009411e-29 2.98041599e-10] [-2.98041599e-10 -2.98041599e-10 1.46337777e-29] [ 2.98041599e-10 -2.98041599e-10 6.03688494e-29] [-2.98041599e-10 2.98041599e-10 6.37692023e-29] [ 2.98041599e-10 2.98041599e-10 -2.77009411e-29] [-1.30671633e-29 2.98041599e-10 2.98041599e-10] [ 1.30671633e-28 -2.98041599e-10 2.98041599e-10] [-1.04537307e-28 2.98041599e-10 -2.98041599e-10] [-5.22686534e-29 -2.98041599e-10 -2.98041599e-10] [ 2.98041599e-10 1.29105019e-28 2.98041599e-10] [ 2.98041599e-10 -1.68306509e-28 -2.98041599e-10] [-2.98041599e-10 1.15005489e-29 2.98041599e-10] [-2.98041599e-10 -8.99035290e-29 -2.98041599e-10] [ 2.98041599e-10 2.98041599e-10 1.29105019e-28] [-2.98041599e-10 2.98041599e-10 -1.45305411e-28] [ 2.98041599e-10 -2.98041599e-10 -1.15005489e-29] [-2.98041599e-10 -2.98041599e-10 -8.99035290e-29] [-1.04537307e-28 -2.66632368e-09 2.66632368e-09] [-9.14701434e-29 2.66632368e-09 2.66632368e-09] [ 5.22686534e-29 -2.66632368e-09 -2.66632368e-09] [ 3.65880574e-28 2.66632368e-09 -2.66632368e-09] [ 2.66632368e-09 5.39203691e-29 -2.66632368e-09] [ 2.66632368e-09 1.94355734e-28 2.66632368e-09] [-2.66632368e-09 -2.00889316e-28 -2.66632368e-09] [-2.66632368e-09 1.94355734e-28 2.66632368e-09] [-2.66632368e-09 2.66632368e-09 2.59691551e-28] [ 2.66632368e-09 2.66632368e-09 1.94355734e-28] [-2.66632368e-09 -2.66632368e-09 -1.94355734e-28] [ 2.66632368e-09 -2.66632368e-09 -1.14154476e-29] [ 3.92014900e-29 2.66632368e-09 -2.66632368e-09] [-1.30671633e-28 -2.66632368e-09 -2.66632368e-09] [-1.04537307e-28 2.66632368e-09 2.66632368e-09] [-1.82940287e-28 -2.66632368e-09 2.66632368e-09] [-2.66632368e-09 6.36841009e-29 2.66632368e-09] [-2.66632368e-09 -2.20490061e-28 -2.66632368e-09] [ 2.66632368e-09 3.75497743e-29 2.66632368e-09] [ 2.66632368e-09 -2.07422898e-28 -2.66632368e-09] [ 2.66632368e-09 -2.66632368e-09 -1.42087081e-28] [-2.66632368e-09 -2.66632368e-09 -2.20490061e-28] [ 2.66632368e-09 2.66632368e-09 3.75497743e-29] [-2.66632368e-09 2.66632368e-09 -1.65171575e-30] [-3.84495138e-09 -3.84495138e-09 -2.20428133e-09] [ 3.84495138e-09 3.84495138e-09 -2.20428133e-09] [ 3.84495138e-09 -3.84495138e-09 2.20428133e-09] [-3.84495138e-09 3.84495138e-09 2.20428133e-09] [-2.20428133e-09 -3.84495138e-09 -3.84495138e-09] [-2.20428133e-09 3.84495138e-09 3.84495138e-09] [ 2.20428133e-09 3.84495138e-09 -3.84495138e-09] [ 2.20428133e-09 -3.84495138e-09 3.84495138e-09] [-3.84495138e-09 -2.20428133e-09 -3.84495138e-09] [ 3.84495138e-09 -2.20428133e-09 3.84495138e-09] [-3.84495138e-09 2.20428133e-09 3.84495138e-09] [ 3.84495138e-09 2.20428133e-09 -3.84495138e-09] [-3.84495138e-09 -3.84495138e-09 2.20428133e-09] [ 3.84495138e-09 3.84495138e-09 2.20428133e-09] [-3.84495138e-09 3.84495138e-09 -2.20428133e-09] [ 3.84495138e-09 -3.84495138e-09 -2.20428133e-09] [-3.84495138e-09 -2.20428133e-09 3.84495138e-09] [ 3.84495138e-09 -2.20428133e-09 -3.84495138e-09] [ 3.84495138e-09 2.20428133e-09 3.84495138e-09] [-3.84495138e-09 2.20428133e-09 -3.84495138e-09] [-2.20428133e-09 -3.84495138e-09 3.84495138e-09] [-2.20428133e-09 3.84495138e-09 -3.84495138e-09] [ 2.20428133e-09 -3.84495138e-09 -3.84495138e-09] [ 2.20428133e-09 3.84495138e-09 3.84495138e-09] [ 1.29499735e-10 1.29499735e-10 9.12691093e-10] [-1.29499735e-10 -1.29499735e-10 9.12691093e-10] [-1.29499735e-10 1.29499735e-10 -9.12691093e-10] [ 1.29499735e-10 -1.29499735e-10 -9.12691093e-10] [ 9.12691093e-10 1.29499735e-10 1.29499735e-10] [ 9.12691093e-10 -1.29499735e-10 -1.29499735e-10] [-9.12691093e-10 -1.29499735e-10 1.29499735e-10] [-9.12691093e-10 1.29499735e-10 -1.29499735e-10] [ 1.29499735e-10 9.12691093e-10 1.29499735e-10] [-1.29499735e-10 9.12691093e-10 -1.29499735e-10] [ 1.29499735e-10 -9.12691093e-10 -1.29499735e-10] [-1.29499735e-10 -9.12691093e-10 1.29499735e-10] [ 1.29499735e-10 1.29499735e-10 -9.12691093e-10] [-1.29499735e-10 -1.29499735e-10 -9.12691093e-10] [ 1.29499735e-10 -1.29499735e-10 9.12691093e-10] [-1.29499735e-10 1.29499735e-10 9.12691093e-10] [ 1.29499735e-10 9.12691093e-10 -1.29499735e-10] [-1.29499735e-10 9.12691093e-10 1.29499735e-10] [-1.29499735e-10 -9.12691093e-10 -1.29499735e-10] [ 1.29499735e-10 -9.12691093e-10 1.29499735e-10] [ 9.12691093e-10 1.29499735e-10 -1.29499735e-10] [ 9.12691093e-10 -1.29499735e-10 1.29499735e-10] [-9.12691093e-10 1.29499735e-10 1.29499735e-10] [-9.12691093e-10 -1.29499735e-10 -1.29499735e-10] [ 4.13761484e-09 4.89301176e-09 -4.73808901e-09] [-4.13761484e-09 -4.89301176e-09 -4.73808901e-09] [-4.13761484e-09 4.89301176e-09 4.73808901e-09] [ 4.13761484e-09 -4.89301176e-09 4.73808901e-09] [-4.73808901e-09 4.13761484e-09 4.89301176e-09] [-4.73808901e-09 -4.13761484e-09 -4.89301176e-09] [ 4.73808901e-09 -4.13761484e-09 4.89301176e-09] [ 4.73808901e-09 4.13761484e-09 -4.89301176e-09] [ 4.89301176e-09 -4.73808901e-09 4.13761484e-09] [-4.89301176e-09 -4.73808901e-09 -4.13761484e-09] [ 4.89301176e-09 4.73808901e-09 -4.13761484e-09] [-4.89301176e-09 4.73808901e-09 4.13761484e-09] [ 4.89301176e-09 4.13761484e-09 4.73808901e-09] [-4.89301176e-09 -4.13761484e-09 4.73808901e-09] [ 4.89301176e-09 -4.13761484e-09 -4.73808901e-09] [-4.89301176e-09 4.13761484e-09 -4.73808901e-09] [ 4.13761484e-09 -4.73808901e-09 -4.89301176e-09] [-4.13761484e-09 -4.73808901e-09 4.89301176e-09] [-4.13761484e-09 4.73808901e-09 -4.89301176e-09] [ 4.13761484e-09 4.73808901e-09 4.89301176e-09] [-4.73808901e-09 4.89301176e-09 -4.13761484e-09] [-4.73808901e-09 -4.89301176e-09 4.13761484e-09] [ 4.73808901e-09 4.89301176e-09 4.13761484e-09] [ 4.73808901e-09 -4.89301176e-09 -4.13761484e-09] [-4.13761484e-09 -4.89301176e-09 4.73808901e-09] [ 4.13761484e-09 4.89301176e-09 4.73808901e-09] [ 4.13761484e-09 -4.89301176e-09 -4.73808901e-09] [-4.13761484e-09 4.89301176e-09 -4.73808901e-09] [ 4.73808901e-09 -4.13761484e-09 -4.89301176e-09] [ 4.73808901e-09 4.13761484e-09 4.89301176e-09] [-4.73808901e-09 4.13761484e-09 -4.89301176e-09] [-4.73808901e-09 -4.13761484e-09 4.89301176e-09] [-4.89301176e-09 4.73808901e-09 -4.13761484e-09] [ 4.89301176e-09 4.73808901e-09 4.13761484e-09] [-4.89301176e-09 -4.73808901e-09 4.13761484e-09] [ 4.89301176e-09 -4.73808901e-09 -4.13761484e-09] [-4.89301176e-09 -4.13761484e-09 -4.73808901e-09] [ 4.89301176e-09 4.13761484e-09 -4.73808901e-09] [-4.89301176e-09 4.13761484e-09 4.73808901e-09] [ 4.89301176e-09 -4.13761484e-09 4.73808901e-09] [-4.13761484e-09 4.73808901e-09 4.89301176e-09] [ 4.13761484e-09 4.73808901e-09 -4.89301176e-09] [ 4.13761484e-09 -4.73808901e-09 4.89301176e-09] [-4.13761484e-09 -4.73808901e-09 -4.89301176e-09] [ 4.73808901e-09 -4.89301176e-09 4.13761484e-09] [ 4.73808901e-09 4.89301176e-09 -4.13761484e-09] [-4.73808901e-09 -4.89301176e-09 -4.13761484e-09] [-4.73808901e-09 4.89301176e-09 4.13761484e-09]] stress = [-1.53260708e-10 -1.53260708e-10 -1.53260708e-10 2.44550417e-27 -1.36296551e-32 6.37914206e-49] energy per atom = -6.104271938943713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0