element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 15:02:29 -165.699533 0.354481 BFGS: 1 15:02:30 -165.756242 0.328063 BFGS: 2 15:02:30 -165.941940 0.190166 BFGS: 3 15:02:30 -165.963625 0.158874 BFGS: 4 15:02:30 -166.056583 0.113670 BFGS: 5 15:02:30 -166.062381 0.111939 BFGS: 6 15:02:30 -166.086874 0.112683 BFGS: 7 15:02:30 -166.090535 0.110951 BFGS: 8 15:02:30 -166.101536 0.103458 BFGS: 9 15:02:31 -166.106496 0.099642 BFGS: 10 15:02:31 -166.110292 0.097280 BFGS: 11 15:02:31 -166.113172 0.096199 BFGS: 12 15:02:31 -166.117823 0.094446 BFGS: 13 15:02:31 -166.122992 0.091870 BFGS: 14 15:02:31 -166.127898 0.088641 BFGS: 15 15:02:32 -166.131588 0.085779 BFGS: 16 15:02:32 -166.134777 0.083227 BFGS: 17 15:02:32 -166.137660 0.080912 BFGS: 18 15:02:32 -166.139847 0.079233 BFGS: 19 15:02:32 -166.141809 0.077866 BFGS: 20 15:02:32 -166.144642 0.075833 BFGS: 21 15:02:32 -166.149301 0.072072 BFGS: 22 15:02:33 -166.154925 0.068161 BFGS: 23 15:02:33 -166.160657 0.081281 BFGS: 24 15:02:33 -166.166341 0.087536 BFGS: 25 15:02:33 -166.171789 0.088181 BFGS: 26 15:02:33 -166.177039 0.088270 BFGS: 27 15:02:34 -166.182237 0.086968 BFGS: 28 15:02:35 -166.187456 0.080261 BFGS: 29 15:02:35 -166.192669 0.069596 BFGS: 30 15:02:36 -166.197784 0.062108 BFGS: 31 15:02:36 -166.202690 0.065799 BFGS: 32 15:02:37 -166.207299 0.066030 BFGS: 33 15:02:37 -166.211576 0.062002 BFGS: 34 15:02:37 -166.215568 0.072340 BFGS: 35 15:02:38 -166.219408 0.082805 BFGS: 36 15:02:38 -166.223337 0.081679 BFGS: 37 15:02:38 -166.226883 0.062290 BFGS: 38 15:02:39 -166.229781 0.049208 BFGS: 39 15:02:39 -166.231651 0.053306 BFGS: 40 15:02:39 -166.232776 0.044413 BFGS: 41 15:02:39 -166.233809 0.037517 BFGS: 42 15:02:39 -166.234728 0.025252 BFGS: 43 15:02:39 -166.235358 0.019389 BFGS: 44 15:02:40 -166.235749 0.018988 BFGS: 45 15:02:40 -166.236079 0.017986 BFGS: 46 15:02:40 -166.236432 0.015289 BFGS: 47 15:02:40 -166.236790 0.017027 BFGS: 48 15:02:40 -166.237129 0.014573 BFGS: 49 15:02:40 -166.237472 0.015137 BFGS: 50 15:02:41 -166.237877 0.018493 BFGS: 51 15:02:41 -166.238384 0.017028 BFGS: 52 15:02:41 -166.238973 0.020477 BFGS: 53 15:02:42 -166.239533 0.019512 BFGS: 54 15:02:42 -166.239948 0.013270 BFGS: 55 15:02:42 -166.240211 0.012730 BFGS: 56 15:02:42 -166.240376 0.011531 BFGS: 57 15:02:42 -166.240484 0.009910 BFGS: 58 15:02:43 -166.240550 0.008217 BFGS: 59 15:02:43 -166.240589 0.006736 BFGS: 60 15:02:43 -166.240618 0.006654 BFGS: 61 15:02:43 -166.240646 0.006697 BFGS: 62 15:02:43 -166.240677 0.006858 BFGS: 63 15:02:43 -166.240713 0.007090 BFGS: 64 15:02:43 -166.240751 0.007284 BFGS: 65 15:02:44 -166.240782 0.007314 BFGS: 66 15:02:44 -166.240804 0.007191 BFGS: 67 15:02:44 -166.240824 0.007006 BFGS: 68 15:02:45 -166.240851 0.006784 BFGS: 69 15:02:45 -166.240895 0.006558 BFGS: 70 15:02:46 -166.240957 0.008415 BFGS: 71 15:02:46 -166.241028 0.009568 BFGS: 72 15:02:47 -166.241093 0.008151 BFGS: 73 15:02:47 -166.241142 0.006630 BFGS: 74 15:02:48 -166.241177 0.006516 BFGS: 75 15:02:49 -166.241196 0.006305 BFGS: 76 15:02:49 -166.241207 0.006100 BFGS: 77 15:02:50 -166.241218 0.005942 BFGS: 78 15:02:50 -166.241230 0.005851 BFGS: 79 15:02:51 -166.241240 0.005883 BFGS: 80 15:02:51 -166.241246 0.005990 BFGS: 81 15:02:51 -166.241251 0.006086 BFGS: 82 15:02:52 -166.241259 0.006169 BFGS: 83 15:02:52 -166.241275 0.006194 BFGS: 84 15:02:52 -166.241303 0.006043 BFGS: 85 15:02:53 -166.241343 0.007046 BFGS: 86 15:02:53 -166.241394 0.009409 BFGS: 87 15:02:54 -166.241457 0.010367 BFGS: 88 15:02:55 -166.241549 0.009203 BFGS: 89 15:02:55 -166.241674 0.006779 BFGS: 90 15:02:56 -166.241792 0.005935 BFGS: 91 15:02:56 -166.241857 0.005800 BFGS: 92 15:02:57 -166.241884 0.004856 BFGS: 93 15:02:58 -166.241903 0.003872 BFGS: 94 15:02:59 -166.241924 0.002220 BFGS: 95 15:02:59 -166.241938 0.002106 BFGS: 96 15:03:00 -166.241942 0.001538 BFGS: 97 15:03:01 -166.241943 0.000843 BFGS: 98 15:03:01 -166.241943 0.000627 BFGS: 99 15:03:02 -166.241944 0.000298 BFGS: 100 15:03:02 -166.241944 0.000274 BFGS: 101 15:03:03 -166.241944 0.000260 BFGS: 102 15:03:04 -166.241944 0.000256 BFGS: 103 15:03:04 -166.241944 0.000253 BFGS: 104 15:03:05 -166.241944 0.000252 BFGS: 105 15:03:06 -166.241944 0.000253 BFGS: 106 15:03:07 -166.241944 0.000255 BFGS: 107 15:03:07 -166.241944 0.000256 BFGS: 108 15:03:08 -166.241944 0.000254 BFGS: 109 15:03:08 -166.241944 0.000243 BFGS: 110 15:03:09 -166.241944 0.000348 BFGS: 111 15:03:10 -166.241944 0.000429 BFGS: 112 15:03:10 -166.241945 0.000322 BFGS: 113 15:03:11 -166.241945 0.000113 BFGS: 114 15:03:12 -166.241945 0.000013 BFGS: 115 15:03:12 -166.241945 0.000001 BFGS: 116 15:03:12 -166.241945 0.000000 BFGS: 117 15:03:13 -166.241945 0.000000 Minimization converged after 117 steps. Maximum force component: 4.3267411390908805e-09 eV/Angstrom Maximum stress component: 3.985855533966881e-11 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', '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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.56842381e-01 2.50000000e-01] [1.12744602e-35 7.43157619e-01 7.50000000e-01] [5.00000000e-01 7.56842381e-01 2.50000000e-01] [5.00000000e-01 2.43157619e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 1.42166012e-37] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 6.04964235e-37] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [0.00000000e+00 6.57822134e-01 4.62599971e-01] [1.65439063e-36 3.42177866e-01 9.62599971e-01] [0.00000000e+00 6.57822134e-01 3.74000292e-02] [2.23498899e-37 3.42177866e-01 5.37400029e-01] [5.00000000e-01 1.57822134e-01 4.62599971e-01] [5.00000000e-01 8.42177866e-01 9.62599971e-01] [5.00000000e-01 1.57822134e-01 3.74000292e-02] [5.00000000e-01 8.42177866e-01 5.37400029e-01] [4.14947210e-37 9.08535809e-01 3.45123685e-01] [3.28771076e-37 9.14641913e-02 8.45123685e-01] [0.00000000e+00 9.08535809e-01 1.54876315e-01] [4.92892587e-37 9.14641913e-02 6.54876315e-01] [5.00000000e-01 4.08535809e-01 3.45123685e-01] [5.00000000e-01 5.91464191e-01 8.45123685e-01] [5.00000000e-01 4.08535809e-01 1.54876315e-01] [5.00000000e-01 5.91464191e-01 6.54876315e-01] [6.75738459e-01 3.07257146e-01 2.50000000e-01] [3.24261541e-01 6.92742854e-01 7.50000000e-01] [3.24261541e-01 3.07257146e-01 2.50000000e-01] [6.75738459e-01 6.92742854e-01 7.50000000e-01] [1.75738459e-01 8.07257146e-01 2.50000000e-01] [8.24261541e-01 1.92742854e-01 7.50000000e-01] [8.24261541e-01 8.07257146e-01 2.50000000e-01] [1.75738459e-01 1.92742854e-01 7.50000000e-01] [7.51796691e-01 1.85334456e-01 3.39753001e-01] [2.48203309e-01 8.14665544e-01 8.39753001e-01] [2.48203309e-01 1.85334456e-01 1.60246999e-01] [7.51796691e-01 8.14665544e-01 6.60246999e-01] [2.51796691e-01 6.85334456e-01 3.39753001e-01] [7.48203309e-01 3.14665544e-01 8.39753001e-01] [7.48203309e-01 6.85334456e-01 1.60246999e-01] [2.51796691e-01 3.14665544e-01 6.60246999e-01] [2.48203309e-01 8.14665544e-01 6.60246999e-01] [7.51796691e-01 1.85334456e-01 1.60246999e-01] [7.51796691e-01 8.14665544e-01 8.39753001e-01] [2.48203309e-01 1.85334456e-01 3.39753001e-01] [7.48203309e-01 3.14665544e-01 6.60246999e-01] [2.51796691e-01 6.85334456e-01 1.60246999e-01] [2.51796691e-01 3.14665544e-01 8.39753001e-01] [7.48203309e-01 6.85334456e-01 3.39753001e-01] [8.22175711e-01 1.16002556e-01 4.97020689e-01] [1.77824289e-01 8.83997444e-01 9.97020689e-01] [1.77824289e-01 1.16002556e-01 2.97931099e-03] [8.22175711e-01 8.83997444e-01 5.02979311e-01] [3.22175711e-01 6.16002556e-01 4.97020689e-01] [6.77824289e-01 3.83997444e-01 9.97020689e-01] [6.77824289e-01 6.16002556e-01 2.97931099e-03] [3.22175711e-01 3.83997444e-01 5.02979311e-01] [1.77824289e-01 8.83997444e-01 5.02979311e-01] [8.22175711e-01 1.16002556e-01 2.97931099e-03] [8.22175711e-01 8.83997444e-01 9.97020689e-01] [1.77824289e-01 1.16002556e-01 4.97020689e-01] [6.77824289e-01 3.83997444e-01 5.02979311e-01] [3.22175711e-01 6.16002556e-01 2.97931099e-03] [3.22175711e-01 3.83997444e-01 9.97020689e-01] [6.77824289e-01 6.16002556e-01 4.97020689e-01] [0.00000000e+00 8.56968998e-01 2.50000000e-01] [0.00000000e+00 1.43031002e-01 7.50000000e-01] [5.00000000e-01 3.56968998e-01 2.50000000e-01] [5.00000000e-01 6.43031002e-01 7.50000000e-01] [2.10177371e-37 9.18150621e-01 4.61812621e-01] [0.00000000e+00 8.18493786e-02 9.61812621e-01] [0.00000000e+00 9.18150621e-01 3.81873786e-02] [6.92065124e-37 8.18493786e-02 5.38187379e-01] [5.00000000e-01 4.18150621e-01 4.61812621e-01] [5.00000000e-01 5.81849379e-01 9.61812621e-01] [5.00000000e-01 4.18150621e-01 3.81873786e-02] [5.00000000e-01 5.81849379e-01 5.38187379e-01] [7.94227276e-01 2.34420858e-01 2.50000000e-01] [2.05772724e-01 7.65579142e-01 7.50000000e-01] [2.05772724e-01 2.34420858e-01 2.50000000e-01] [7.94227276e-01 7.65579142e-01 7.50000000e-01] [2.94227276e-01 7.34420858e-01 2.50000000e-01] [7.05772724e-01 2.65579142e-01 7.50000000e-01] [7.05772724e-01 7.34420858e-01 2.50000000e-01] [2.94227276e-01 2.65579142e-01 7.50000000e-01] [7.05514121e-01 1.77221947e-01 4.49324616e-01] [2.94485879e-01 8.22778053e-01 9.49324616e-01] [2.94485879e-01 1.77221947e-01 5.06753838e-02] [7.05514121e-01 8.22778053e-01 5.50675384e-01] [2.05514121e-01 6.77221947e-01 4.49324616e-01] [7.94485879e-01 3.22778053e-01 9.49324616e-01] [7.94485879e-01 6.77221947e-01 5.06753838e-02] [2.05514121e-01 3.22778053e-01 5.50675384e-01] [2.94485879e-01 8.22778053e-01 5.50675384e-01] [7.05514121e-01 1.77221947e-01 5.06753838e-02] [7.05514121e-01 8.22778053e-01 9.49324616e-01] [2.94485879e-01 1.77221947e-01 4.49324616e-01] [7.94485879e-01 3.22778053e-01 5.50675384e-01] [2.05514121e-01 6.77221947e-01 5.06753838e-02] [2.05514121e-01 3.22778053e-01 9.49324616e-01] [7.94485879e-01 6.77221947e-01 4.49324616e-01]] cellpar = Cell([[7.486927777608682, 2.692911020575993e-38, 0.0], [9.063430098659275e-37, 18.841950332135383, 0.0], [0.0, 0.0, 14.010025086531025]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.68776785e-47 -5.58759629e-10 0.00000000e+00] [ 2.68776785e-47 5.58759629e-10 0.00000000e+00] [-2.68776785e-47 -5.58759629e-10 2.36095360e-33] [ 2.68776785e-47 5.58759629e-10 0.00000000e+00] [ 2.76850529e-31 -1.03349011e-29 1.20880824e-30] [-8.93723209e-68 -1.85795975e-30 2.76299027e-30] [-9.22835097e-32 -2.43857217e-30 2.06279889e-30] [ 3.57489284e-67 7.43183900e-30 2.76299027e-30] [-9.22835097e-32 9.28979875e-30 0.00000000e+00] [-1.84567019e-31 4.93520558e-30 -8.41848597e-31] [-1.34058481e-67 -2.78693962e-30 1.38149513e-30] [ 1.73031581e-31 6.22362957e-70 4.31717229e-31] [ 9.04355710e-47 1.88006364e-09 -1.09538751e-09] [-9.04355710e-47 -1.88006364e-09 -1.09538751e-09] [ 9.04355710e-47 1.88006364e-09 1.09538751e-09] [-9.04355710e-47 -1.88006364e-09 1.09538751e-09] [ 9.04355710e-47 1.88006364e-09 -1.09538751e-09] [-9.04355710e-47 -1.88006364e-09 -1.09538751e-09] [ 9.04355710e-47 1.88006364e-09 1.09538751e-09] [-9.04355710e-47 -1.88006364e-09 1.09538751e-09] [-1.73031581e-32 -4.69822445e-10 -1.78950922e-09] [-1.44192984e-33 4.69822445e-10 -1.78950922e-09] [ 9.86820734e-33 -4.69822445e-10 1.78950922e-09] [ 8.65157904e-33 4.69822445e-10 1.78950922e-09] [-1.15354387e-32 -4.69822445e-10 -1.78950922e-09] [-1.15354387e-32 4.69822445e-10 -1.78950922e-09] [ 1.15354387e-32 -4.69822445e-10 1.78950922e-09] [ 1.15354387e-32 4.69822445e-10 1.78950922e-09] [ 1.86986698e-09 -1.20637814e-10 0.00000000e+00] [-1.86986698e-09 1.20637814e-10 0.00000000e+00] [-1.86986698e-09 -1.20637814e-10 0.00000000e+00] [ 1.86986698e-09 1.20637814e-10 0.00000000e+00] [ 1.86986698e-09 -1.20637814e-10 0.00000000e+00] [-1.86986698e-09 1.20637814e-10 -5.39646537e-33] [-1.86986698e-09 -1.20637814e-10 0.00000000e+00] [ 1.86986698e-09 1.20637814e-10 0.00000000e+00] [-1.69643835e-10 -2.16369291e-09 4.32674114e-09] [ 1.69643835e-10 2.16369291e-09 4.32674114e-09] [ 1.69643835e-10 -2.16369291e-09 -4.32674114e-09] [-1.69643835e-10 2.16369291e-09 -4.32674114e-09] [-1.69643835e-10 -2.16369291e-09 4.32674114e-09] [ 1.69643835e-10 2.16369291e-09 4.32674114e-09] [ 1.69643835e-10 -2.16369291e-09 -4.32674114e-09] [-1.69643835e-10 2.16369291e-09 -4.32674114e-09] [ 1.69643835e-10 2.16369291e-09 -4.32674114e-09] [-1.69643835e-10 -2.16369291e-09 -4.32674114e-09] [-1.69643835e-10 2.16369291e-09 4.32674114e-09] [ 1.69643835e-10 -2.16369291e-09 4.32674114e-09] [ 1.69643835e-10 2.16369291e-09 -4.32674114e-09] [-1.69643835e-10 -2.16369291e-09 -4.32674114e-09] [-1.69643835e-10 2.16369291e-09 4.32674114e-09] [ 1.69643835e-10 -2.16369291e-09 4.32674114e-09] [ 2.43675560e-09 -1.10593913e-09 1.63329091e-10] [-2.43675560e-09 1.10593913e-09 1.63329091e-10] [-2.43675560e-09 -1.10593913e-09 -1.63329091e-10] [ 2.43675560e-09 1.10593913e-09 -1.63329091e-10] [ 2.43675560e-09 -1.10593913e-09 1.63329091e-10] [-2.43675560e-09 1.10593913e-09 1.63329091e-10] [-2.43675560e-09 -1.10593913e-09 -1.63329091e-10] [ 2.43675560e-09 1.10593913e-09 -1.63329091e-10] [-2.43675560e-09 1.10593913e-09 -1.63329091e-10] [ 2.43675560e-09 -1.10593913e-09 -1.63329091e-10] [ 2.43675560e-09 1.10593913e-09 1.63329091e-10] [-2.43675560e-09 -1.10593913e-09 1.63329091e-10] [-2.43675560e-09 1.10593913e-09 -1.63329091e-10] [ 2.43675560e-09 -1.10593913e-09 -1.63329091e-10] [ 2.43675560e-09 1.10593913e-09 1.63329091e-10] [-2.43675560e-09 -1.10593913e-09 1.63329091e-10] [ 1.20354078e-46 2.50203901e-09 0.00000000e+00] [-1.20354078e-46 -2.50203901e-09 0.00000000e+00] [ 1.20354078e-46 2.50203901e-09 0.00000000e+00] [-1.20354078e-46 -2.50203901e-09 0.00000000e+00] [-3.89029947e-47 -8.08753735e-10 1.39666470e-09] [-2.30708774e-32 8.08753735e-10 1.39666470e-09] [-3.89029947e-47 -8.08753735e-10 -1.39666470e-09] [ 3.89029947e-47 8.08753735e-10 -1.39666470e-09] [-3.89029947e-47 -8.08753735e-10 1.39666470e-09] [ 3.89029947e-47 8.08753735e-10 1.39666470e-09] [-3.89029947e-47 -8.08753735e-10 -1.39666470e-09] [ 3.89029947e-47 8.08753735e-10 -1.39666470e-09] [-3.81189274e-09 1.90681074e-09 -8.63434459e-32] [ 3.81189274e-09 -1.90681074e-09 0.00000000e+00] [ 3.81189274e-09 1.90681074e-09 0.00000000e+00] [-3.81189274e-09 -1.90681074e-09 0.00000000e+00] [-3.81189274e-09 1.90681074e-09 0.00000000e+00] [ 3.81189274e-09 -1.90681074e-09 0.00000000e+00] [ 3.81189274e-09 1.90681074e-09 0.00000000e+00] [-3.81189274e-09 -1.90681074e-09 0.00000000e+00] [ 1.34352279e-09 1.89856121e-09 -1.63619667e-09] [-1.34352279e-09 -1.89856121e-09 -1.63619667e-09] [-1.34352279e-09 1.89856121e-09 1.63619667e-09] [ 1.34352279e-09 -1.89856121e-09 1.63619667e-09] [ 1.34352279e-09 1.89856121e-09 -1.63619667e-09] [-1.34352279e-09 -1.89856121e-09 -1.63619667e-09] [-1.34352279e-09 1.89856121e-09 1.63619667e-09] [ 1.34352279e-09 -1.89856121e-09 1.63619667e-09] [-1.34352279e-09 -1.89856121e-09 1.63619667e-09] [ 1.34352279e-09 1.89856121e-09 1.63619667e-09] [ 1.34352279e-09 -1.89856121e-09 -1.63619667e-09] [-1.34352279e-09 1.89856121e-09 -1.63619667e-09] [-1.34352279e-09 -1.89856121e-09 1.63619667e-09] [ 1.34352279e-09 1.89856121e-09 1.63619667e-09] [ 1.34352279e-09 -1.89856121e-09 -1.63619667e-09] [-1.34352279e-09 1.89856121e-09 -1.63619667e-09]] stress = [3.36938041e-11 3.98585553e-11 2.36457497e-11 0.00000000e+00 0.00000000e+00 1.74751518e-34] energy per atom = -1.5392772657902276 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0