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 15:06:17 -850.170559 12.268734 BFGS: 1 15:06:17 -876.412074 3.196480 BFGS: 2 15:06:18 -879.118833 1.938584 BFGS: 3 15:06:18 -880.768531 1.842055 BFGS: 4 15:06:19 -883.118379 1.345043 BFGS: 5 15:06:19 -884.382274 1.197344 BFGS: 6 15:06:20 -884.872358 0.452782 BFGS: 7 15:06:20 -885.000819 0.380606 BFGS: 8 15:06:21 -885.141066 0.436636 BFGS: 9 15:06:22 -885.373887 0.475931 BFGS: 10 15:06:22 -887.900375 3.586471 BFGS: 11 15:06:23 -877.459594 9.260295 BFGS: 12 15:06:23 -888.481833 3.046162 BFGS: 13 15:06:24 -887.251838 4.193214 BFGS: 14 15:06:24 -889.090028 1.624775 BFGS: 15 15:06:24 -889.044170 2.647485 BFGS: 16 15:06:25 -889.374875 1.021259 BFGS: 17 15:06:25 -889.499352 1.009830 BFGS: 18 15:06:26 -889.664094 0.941567 BFGS: 19 15:06:26 -889.794266 0.875706 BFGS: 20 15:06:27 -889.908460 0.813376 BFGS: 21 15:06:27 -890.011858 0.763122 BFGS: 22 15:06:28 -890.109372 0.720165 BFGS: 23 15:06:28 -890.202994 0.683519 BFGS: 24 15:06:29 -890.294473 0.650888 BFGS: 25 15:06:29 -890.384512 0.621620 BFGS: 26 15:06:29 -890.473628 0.594826 BFGS: 27 15:06:30 -890.561991 0.570124 BFGS: 28 15:06:30 -890.649714 0.547077 BFGS: 29 15:06:30 -890.738788 0.530720 BFGS: 30 15:06:31 -890.825605 0.513594 BFGS: 31 15:06:31 -890.913466 0.493276 BFGS: 32 15:06:32 -891.000078 0.474340 BFGS: 33 15:06:32 -891.086104 0.455652 BFGS: 34 15:06:32 -891.171457 0.421244 BFGS: 35 15:06:33 -891.253940 0.416754 BFGS: 36 15:06:33 -891.337104 0.411796 BFGS: 37 15:06:33 -891.421069 0.405018 BFGS: 38 15:06:34 -891.504829 0.397153 BFGS: 39 15:06:34 -891.588161 0.388259 BFGS: 40 15:06:35 -891.670831 0.378519 BFGS: 41 15:06:35 -891.752561 0.368149 BFGS: 42 15:06:36 -891.833037 0.357433 BFGS: 43 15:06:36 -891.911902 0.346727 BFGS: 44 15:06:37 -891.988761 0.336475 BFGS: 45 15:06:37 -892.063176 0.327222 BFGS: 46 15:06:37 -892.134666 0.319620 BFGS: 47 15:06:38 -892.202705 0.314417 BFGS: 48 15:06:38 -892.266729 0.312419 BFGS: 49 15:06:39 -892.328700 0.314393 BFGS: 50 15:06:39 -892.382210 0.319870 BFGS: 51 15:06:40 -892.428573 0.330019 BFGS: 52 15:06:40 -892.467843 0.346117 BFGS: 53 15:06:40 -892.499962 0.367313 BFGS: 54 15:06:41 -892.525001 0.392420 BFGS: 55 15:06:41 -892.544501 0.416290 BFGS: 56 15:06:42 -892.554397 0.416184 BFGS: 57 15:06:42 -892.571620 0.390535 BFGS: 58 15:06:42 -892.581564 0.350717 BFGS: 59 15:06:43 -892.588406 0.302506 BFGS: 60 15:06:44 -892.590841 0.282467 BFGS: 61 15:06:44 -892.592155 0.271234 BFGS: 62 15:06:44 -892.593720 0.262114 BFGS: 63 15:06:45 -892.595333 0.257007 BFGS: 64 15:06:45 -892.597276 0.255833 BFGS: 65 15:06:46 -892.598249 0.258723 BFGS: 66 15:06:46 -892.598776 0.262312 BFGS: 67 15:06:46 -892.599125 0.265287 BFGS: 68 15:06:47 -892.599494 0.268085 BFGS: 69 15:06:47 -892.599857 0.269946 BFGS: 70 15:06:48 -892.600078 0.269934 BFGS: 71 15:06:48 -892.600150 0.268949 BFGS: 72 15:06:49 -892.600169 0.268018 BFGS: 73 15:06:49 -892.600169 0.267335 BFGS: 74 15:06:50 -892.600165 0.266967 BFGS: 75 15:06:50 -892.600159 0.266674 BFGS: 76 15:06:51 -892.600158 0.266630 BFGS: 77 15:06:51 -892.600153 0.266482 BFGS: 78 15:06:51 -892.600150 0.266398 BFGS: 79 15:06:52 -892.600149 0.266241 BFGS: 80 15:06:52 -892.600159 0.266049 BFGS: 81 15:06:52 -892.600209 0.265734 BFGS: 82 15:06:52 -892.600369 0.265185 BFGS: 83 15:06:53 -892.600846 0.264074 BFGS: 84 15:06:53 -892.602172 0.264030 BFGS: 85 15:06:54 -892.605731 0.287568 BFGS: 86 15:06:54 -892.614856 0.319493 BFGS: 87 15:06:54 -892.635011 0.351860 BFGS: 88 15:06:55 -892.668262 0.347358 BFGS: 89 15:06:55 -892.697902 0.319475 BFGS: 90 15:06:56 -892.727158 0.272824 BFGS: 91 15:06:56 -892.753842 0.214487 BFGS: 92 15:06:56 -892.776285 0.148404 BFGS: 93 15:06:57 -892.796579 0.133932 BFGS: 94 15:06:57 -892.813756 0.103468 BFGS: 95 15:06:58 -892.824498 0.134814 BFGS: 96 15:06:58 -892.828597 0.123319 BFGS: 97 15:06:59 -892.835813 0.068299 BFGS: 98 15:06:59 -892.839351 0.029610 BFGS: 99 15:07:00 -892.839662 0.032059 BFGS: 100 15:07:00 -892.840002 0.031697 BFGS: 101 15:07:01 -892.840265 0.020549 BFGS: 102 15:07:01 -892.840184 0.006587 BFGS: 103 15:07:02 -892.840106 0.001173 BFGS: 104 15:07:03 -892.840108 0.000225 BFGS: 105 15:07:03 -892.840112 0.000063 BFGS: 106 15:07:04 -892.840113 0.000012 BFGS: 107 15:07:04 -892.840113 0.000002 BFGS: 108 15:07:05 -892.840113 0.000000 BFGS: 109 15:07:05 -892.840113 0.000000 BFGS: 110 15:07:06 -892.840113 0.000000 Minimization converged after 110 steps. Maximum force component: 4.582658610140003e-09 eV/Angstrom Maximum stress component: 1.6226477902667245e-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([[12.423448088550927, 8.462659350300894e-32, 1.0114085033362436e-31], [-5.876902643430162e-32, 12.423448088550927, 1.280893622218404e-17], [4.34771494549239e-32, 1.2808936222184029e-17, 12.423448088550927]]) forces = [[-1.30671633e-29 -2.07997519e-10 -2.07997519e-10] [-1.30671633e-29 2.07997519e-10 -2.07997519e-10] [-1.30671633e-29 -2.07997519e-10 2.07997519e-10] [-2.56021714e-43 2.07997519e-10 2.07997519e-10] [-2.07997519e-10 -2.14451490e-28 -2.07997519e-10] [-2.07997519e-10 2.14451490e-28 2.07997519e-10] [ 2.07997519e-10 -2.01384327e-28 -2.07997519e-10] [ 2.07997519e-10 2.01384327e-28 2.07997519e-10] [-2.07997519e-10 -2.07997519e-10 -2.14451490e-28] [ 2.07997519e-10 -2.07997519e-10 -2.14451490e-28] [-2.07997519e-10 2.07997519e-10 2.14451490e-28] [ 2.07997519e-10 2.07997519e-10 2.01384327e-28] [ 1.30671633e-29 2.07997519e-10 2.07997519e-10] [ 1.71183964e-42 -2.07997519e-10 2.07997519e-10] [-1.71183964e-42 2.07997519e-10 -2.07997519e-10] [-2.61343267e-29 -2.07997519e-10 -2.07997519e-10] [ 2.07997519e-10 2.14451490e-28 2.07997519e-10] [ 2.07997519e-10 -2.14451490e-28 -2.07997519e-10] [-2.07997519e-10 2.01384327e-28 2.07997519e-10] [-2.07997519e-10 -2.01384327e-28 -2.07997519e-10] [ 2.07997519e-10 2.07997519e-10 2.14451490e-28] [-2.07997519e-10 2.07997519e-10 2.14451490e-28] [ 2.07997519e-10 -2.07997519e-10 -2.20985072e-28] [-2.07997519e-10 -2.07997519e-10 -2.01384327e-28] [ 2.23352361e-41 -2.71384865e-09 2.71384865e-09] [ 1.30671633e-29 2.71384865e-09 2.71384865e-09] [ 1.30671633e-29 -2.71384865e-09 -2.71384865e-09] [-2.61343267e-29 2.71384865e-09 -2.71384865e-09] [ 2.71384865e-09 -2.79805687e-27 -2.71384865e-09] [ 2.71384865e-09 2.79805687e-27 2.71384865e-09] [-2.71384865e-09 -2.79805687e-27 -2.71384865e-09] [-2.71384865e-09 2.79805687e-27 2.71384865e-09] [-2.71384865e-09 2.71384865e-09 2.79805687e-27] [ 2.71384865e-09 2.71384865e-09 2.79805687e-27] [-2.71384865e-09 -2.71384865e-09 -2.79805687e-27] [ 2.71384865e-09 -2.71384865e-09 -2.79805687e-27] [-2.23352361e-41 2.71384865e-09 -2.71384865e-09] [-1.30671633e-29 -2.71384865e-09 -2.71384865e-09] [-1.30671633e-29 2.71384865e-09 2.71384865e-09] [ 3.92014900e-29 -2.71384865e-09 2.71384865e-09] [-2.71384865e-09 2.79805687e-27 2.71384865e-09] [-2.71384865e-09 -2.79805687e-27 -2.71384865e-09] [ 2.71384865e-09 2.79805687e-27 2.71384865e-09] [ 2.71384865e-09 -2.79805687e-27 -2.71384865e-09] [ 2.71384865e-09 -2.71384865e-09 -2.79805687e-27] [-2.71384865e-09 -2.71384865e-09 -2.79805687e-27] [ 2.71384865e-09 2.71384865e-09 2.79805687e-27] [-2.71384865e-09 2.71384865e-09 2.79805687e-27] [-3.75159371e-09 -3.75159371e-09 -2.24202390e-09] [ 3.75159371e-09 3.75159371e-09 -2.24202390e-09] [ 3.75159371e-09 -3.75159371e-09 2.24202390e-09] [-3.75159371e-09 3.75159371e-09 2.24202390e-09] [-2.24202390e-09 -3.75159371e-09 -3.75159371e-09] [-2.24202390e-09 3.75159371e-09 3.75159371e-09] [ 2.24202390e-09 3.75159371e-09 -3.75159371e-09] [ 2.24202390e-09 -3.75159371e-09 3.75159371e-09] [-3.75159371e-09 -2.24202390e-09 -3.75159371e-09] [ 3.75159371e-09 -2.24202390e-09 3.75159371e-09] [-3.75159371e-09 2.24202390e-09 3.75159371e-09] [ 3.75159371e-09 2.24202390e-09 -3.75159371e-09] [-3.75159371e-09 -3.75159371e-09 2.24202390e-09] [ 3.75159371e-09 3.75159371e-09 2.24202390e-09] [-3.75159371e-09 3.75159371e-09 -2.24202390e-09] [ 3.75159371e-09 -3.75159371e-09 -2.24202390e-09] [-3.75159371e-09 -2.24202390e-09 3.75159371e-09] [ 3.75159371e-09 -2.24202390e-09 -3.75159371e-09] [ 3.75159371e-09 2.24202390e-09 3.75159371e-09] [-3.75159371e-09 2.24202390e-09 -3.75159371e-09] [-2.24202390e-09 -3.75159371e-09 3.75159371e-09] [-2.24202390e-09 3.75159371e-09 -3.75159371e-09] [ 2.24202390e-09 -3.75159371e-09 -3.75159371e-09] [ 2.24202390e-09 3.75159371e-09 3.75159371e-09] [ 1.02686097e-10 1.02686097e-10 7.12676862e-10] [-1.02686097e-10 -1.02686097e-10 7.12676862e-10] [-1.02686097e-10 1.02686097e-10 -7.12676862e-10] [ 1.02686097e-10 -1.02686097e-10 -7.12676862e-10] [ 7.12676862e-10 1.02686097e-10 1.02686097e-10] [ 7.12676862e-10 -1.02686097e-10 -1.02686097e-10] [-7.12676862e-10 -1.02686097e-10 1.02686097e-10] [-7.12676862e-10 1.02686097e-10 -1.02686097e-10] [ 1.02686097e-10 7.12676862e-10 1.02686097e-10] [-1.02686097e-10 7.12676862e-10 -1.02686097e-10] [ 1.02686097e-10 -7.12676862e-10 -1.02686097e-10] [-1.02686097e-10 -7.12676862e-10 1.02686097e-10] [ 1.02686097e-10 1.02686097e-10 -7.12676862e-10] [-1.02686097e-10 -1.02686097e-10 -7.12676862e-10] [ 1.02686097e-10 -1.02686097e-10 7.12676862e-10] [-1.02686097e-10 1.02686097e-10 7.12676862e-10] [ 1.02686097e-10 7.12676862e-10 -1.02686097e-10] [-1.02686097e-10 7.12676862e-10 1.02686097e-10] [-1.02686097e-10 -7.12676862e-10 -1.02686097e-10] [ 1.02686097e-10 -7.12676862e-10 1.02686097e-10] [ 7.12676862e-10 1.02686097e-10 -1.02686097e-10] [ 7.12676862e-10 -1.02686097e-10 1.02686097e-10] [-7.12676862e-10 1.02686097e-10 1.02686097e-10] [-7.12676862e-10 -1.02686097e-10 -1.02686097e-10] [ 4.33960840e-09 4.50863629e-09 -4.58265861e-09] [-4.33960840e-09 -4.50863629e-09 -4.58265861e-09] [-4.33960840e-09 4.50863629e-09 4.58265861e-09] [ 4.33960840e-09 -4.50863629e-09 4.58265861e-09] [-4.58265861e-09 4.33960840e-09 4.50863629e-09] [-4.58265861e-09 -4.33960840e-09 -4.50863629e-09] [ 4.58265861e-09 -4.33960840e-09 4.50863629e-09] [ 4.58265861e-09 4.33960840e-09 -4.50863629e-09] [ 4.50863629e-09 -4.58265861e-09 4.33960840e-09] [-4.50863629e-09 -4.58265861e-09 -4.33960840e-09] [ 4.50863629e-09 4.58265861e-09 -4.33960840e-09] [-4.50863629e-09 4.58265861e-09 4.33960840e-09] [ 4.50863629e-09 4.33960840e-09 4.58265861e-09] [-4.50863629e-09 -4.33960840e-09 4.58265861e-09] [ 4.50863629e-09 -4.33960840e-09 -4.58265861e-09] [-4.50863629e-09 4.33960840e-09 -4.58265861e-09] [ 4.33960840e-09 -4.58265861e-09 -4.50863629e-09] [-4.33960840e-09 -4.58265861e-09 4.50863629e-09] [-4.33960840e-09 4.58265861e-09 -4.50863629e-09] [ 4.33960840e-09 4.58265861e-09 4.50863629e-09] [-4.58265861e-09 4.50863629e-09 -4.33960840e-09] [-4.58265861e-09 -4.50863629e-09 4.33960840e-09] [ 4.58265861e-09 4.50863629e-09 4.33960840e-09] [ 4.58265861e-09 -4.50863629e-09 -4.33960840e-09] [-4.33960840e-09 -4.50863629e-09 4.58265861e-09] [ 4.33960840e-09 4.50863629e-09 4.58265861e-09] [ 4.33960840e-09 -4.50863629e-09 -4.58265861e-09] [-4.33960840e-09 4.50863629e-09 -4.58265861e-09] [ 4.58265861e-09 -4.33960840e-09 -4.50863629e-09] [ 4.58265861e-09 4.33960840e-09 4.50863629e-09] [-4.58265861e-09 4.33960840e-09 -4.50863629e-09] [-4.58265861e-09 -4.33960840e-09 4.50863629e-09] [-4.50863629e-09 4.58265861e-09 -4.33960840e-09] [ 4.50863629e-09 4.58265861e-09 4.33960840e-09] [-4.50863629e-09 -4.58265861e-09 4.33960840e-09] [ 4.50863629e-09 -4.58265861e-09 -4.33960840e-09] [-4.50863629e-09 -4.33960840e-09 -4.58265861e-09] [ 4.50863629e-09 4.33960840e-09 -4.58265861e-09] [-4.50863629e-09 4.33960840e-09 4.58265861e-09] [ 4.50863629e-09 -4.33960840e-09 4.58265861e-09] [-4.33960840e-09 4.58265861e-09 4.50863629e-09] [ 4.33960840e-09 4.58265861e-09 -4.50863629e-09] [ 4.33960840e-09 -4.58265861e-09 4.50863629e-09] [-4.33960840e-09 -4.58265861e-09 -4.50863629e-09] [ 4.58265861e-09 -4.50863629e-09 4.33960840e-09] [ 4.58265861e-09 4.50863629e-09 -4.33960840e-09] [-4.58265861e-09 -4.50863629e-09 -4.33960840e-09] [-4.58265861e-09 4.50863629e-09 4.33960840e-09]] stress = [-1.62264779e-10 -1.62264779e-10 -1.62264779e-10 -1.61008053e-26 -1.50162759e-58 1.26113847e-58] energy per atom = -6.104271938942749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0