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 16:42:56 -165.699533 0.3545 BFGS: 1 16:42:56 -165.756242 0.3281 BFGS: 2 16:42:57 -165.941940 0.1902 BFGS: 3 16:42:58 -165.963625 0.1589 BFGS: 4 16:42:58 -166.056583 0.1137 BFGS: 5 16:42:59 -166.062381 0.1119 BFGS: 6 16:43:00 -166.086874 0.1127 BFGS: 7 16:43:01 -166.090535 0.1110 BFGS: 8 16:43:02 -166.101536 0.1035 BFGS: 9 16:43:04 -166.106496 0.0996 BFGS: 10 16:43:05 -166.110292 0.0973 BFGS: 11 16:43:07 -166.113172 0.0962 BFGS: 12 16:43:11 -166.117823 0.0944 BFGS: 13 16:43:15 -166.122992 0.0919 BFGS: 14 16:43:18 -166.127898 0.0886 BFGS: 15 16:43:22 -166.131588 0.0858 BFGS: 16 16:43:25 -166.134777 0.0832 BFGS: 17 16:43:27 -166.137660 0.0809 BFGS: 18 16:43:30 -166.139847 0.0792 BFGS: 19 16:43:32 -166.141809 0.0779 BFGS: 20 16:43:34 -166.144642 0.0758 BFGS: 21 16:43:37 -166.149301 0.0721 BFGS: 22 16:43:42 -166.154925 0.0682 BFGS: 23 16:43:44 -166.160657 0.0813 BFGS: 24 16:43:47 -166.166341 0.0875 BFGS: 25 16:43:47 -166.171789 0.0882 BFGS: 26 16:43:49 -166.177039 0.0883 BFGS: 27 16:43:51 -166.182237 0.0870 BFGS: 28 16:43:52 -166.187456 0.0803 BFGS: 29 16:43:56 -166.192669 0.0696 BFGS: 30 16:43:58 -166.197784 0.0621 BFGS: 31 16:44:01 -166.202690 0.0658 BFGS: 32 16:44:03 -166.207299 0.0660 BFGS: 33 16:44:04 -166.211576 0.0620 BFGS: 34 16:44:06 -166.215568 0.0723 BFGS: 35 16:44:09 -166.219408 0.0828 BFGS: 36 16:44:09 -166.223337 0.0817 BFGS: 37 16:44:11 -166.226883 0.0623 BFGS: 38 16:44:12 -166.229781 0.0492 BFGS: 39 16:44:13 -166.231651 0.0533 BFGS: 40 16:44:16 -166.232776 0.0444 BFGS: 41 16:44:18 -166.233809 0.0375 BFGS: 42 16:44:21 -166.234728 0.0253 BFGS: 43 16:44:25 -166.235358 0.0194 BFGS: 44 16:44:26 -166.235749 0.0190 BFGS: 45 16:44:28 -166.236079 0.0180 BFGS: 46 16:44:30 -166.236432 0.0153 BFGS: 47 16:44:31 -166.236790 0.0170 BFGS: 48 16:44:31 -166.237129 0.0146 BFGS: 49 16:44:32 -166.237472 0.0151 BFGS: 50 16:44:34 -166.237877 0.0185 BFGS: 51 16:44:35 -166.238384 0.0170 BFGS: 52 16:44:36 -166.238973 0.0205 BFGS: 53 16:44:38 -166.239533 0.0195 BFGS: 54 16:44:41 -166.239948 0.0133 BFGS: 55 16:44:43 -166.240211 0.0127 BFGS: 56 16:44:46 -166.240376 0.0115 BFGS: 57 16:44:50 -166.240484 0.0099 BFGS: 58 16:44:51 -166.240550 0.0082 BFGS: 59 16:44:52 -166.240589 0.0067 BFGS: 60 16:44:53 -166.240618 0.0067 BFGS: 61 16:44:53 -166.240646 0.0067 BFGS: 62 16:44:55 -166.240677 0.0069 BFGS: 63 16:44:57 -166.240713 0.0071 BFGS: 64 16:44:58 -166.240751 0.0073 BFGS: 65 16:45:00 -166.240782 0.0073 BFGS: 66 16:45:03 -166.240804 0.0072 BFGS: 67 16:45:06 -166.240824 0.0070 BFGS: 68 16:45:08 -166.240851 0.0068 BFGS: 69 16:45:09 -166.240895 0.0066 BFGS: 70 16:45:10 -166.240957 0.0084 BFGS: 71 16:45:11 -166.241028 0.0096 BFGS: 72 16:45:12 -166.241093 0.0082 BFGS: 73 16:45:13 -166.241142 0.0066 BFGS: 74 16:45:16 -166.241177 0.0065 BFGS: 75 16:45:19 -166.241196 0.0063 BFGS: 76 16:45:20 -166.241207 0.0061 BFGS: 77 16:45:21 -166.241218 0.0059 BFGS: 78 16:45:21 -166.241230 0.0059 BFGS: 79 16:45:22 -166.241240 0.0059 BFGS: 80 16:45:23 -166.241246 0.0060 BFGS: 81 16:45:24 -166.241251 0.0061 BFGS: 82 16:45:25 -166.241259 0.0062 BFGS: 83 16:45:26 -166.241275 0.0062 BFGS: 84 16:45:26 -166.241303 0.0060 BFGS: 85 16:45:27 -166.241343 0.0070 BFGS: 86 16:45:28 -166.241394 0.0094 BFGS: 87 16:45:28 -166.241457 0.0104 BFGS: 88 16:45:29 -166.241549 0.0092 BFGS: 89 16:45:30 -166.241674 0.0068 BFGS: 90 16:45:31 -166.241792 0.0059 BFGS: 91 16:45:32 -166.241857 0.0058 BFGS: 92 16:45:33 -166.241884 0.0049 BFGS: 93 16:45:34 -166.241903 0.0039 BFGS: 94 16:45:34 -166.241924 0.0022 BFGS: 95 16:45:35 -166.241938 0.0021 BFGS: 96 16:45:36 -166.241942 0.0015 BFGS: 97 16:45:37 -166.241943 0.0008 BFGS: 98 16:45:39 -166.241943 0.0006 BFGS: 99 16:45:40 -166.241944 0.0003 BFGS: 100 16:45:41 -166.241944 0.0003 BFGS: 101 16:45:42 -166.241944 0.0003 BFGS: 102 16:45:42 -166.241944 0.0003 BFGS: 103 16:45:43 -166.241944 0.0003 BFGS: 104 16:45:44 -166.241944 0.0003 BFGS: 105 16:45:45 -166.241944 0.0003 BFGS: 106 16:45:46 -166.241944 0.0003 BFGS: 107 16:45:46 -166.241944 0.0003 BFGS: 108 16:45:47 -166.241944 0.0003 BFGS: 109 16:45:48 -166.241944 0.0002 BFGS: 110 16:45:49 -166.241944 0.0003 BFGS: 111 16:45:50 -166.241944 0.0004 BFGS: 112 16:45:51 -166.241945 0.0003 BFGS: 113 16:45:53 -166.241945 0.0001 BFGS: 114 16:45:54 -166.241945 0.0000 BFGS: 115 16:45:55 -166.241945 0.0000 BFGS: 116 16:45:56 -166.241945 0.0000 BFGS: 117 16:45:58 -166.241945 0.0000 Minimization converged after 117 steps. Maximum force component: 4.32676914609298e-09 eV/Angstrom Maximum stress component: 3.9858421924441754e-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] [1.03561052e-35 2.56842381e-01 2.50000000e-01] [3.56409887e-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 7.18432674e-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 0.00000000e+00] [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] [7.90979128e-37 6.57822134e-01 4.62599971e-01] [1.24088122e-36 3.42177866e-01 9.62599971e-01] [0.00000000e+00 6.57822134e-01 3.74000292e-02] [0.00000000e+00 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] [2.31517286e-37 9.08535809e-01 3.45123685e-01] [0.00000000e+00 9.14641913e-02 8.45123685e-01] [3.93055924e-38 9.08535809e-01 1.54876315e-01] [1.44365400e-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] [4.37642057e-37 1.43031002e-01 7.50000000e-01] [5.00000000e-01 3.56968998e-01 2.50000000e-01] [5.00000000e-01 6.43031002e-01 7.50000000e-01] [0.00000000e+00 9.18150621e-01 4.61812621e-01] [1.79894258e-37 8.18493786e-02 9.61812621e-01] [0.00000000e+00 9.18150621e-01 3.81873786e-02] [0.00000000e+00 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, 4.4925554965769935e-38, 0.0], [1.251614554728581e-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] [-7.38268078e-31 -5.58754994e-10 -5.39646537e-33] [ 3.69134039e-31 5.58754994e-10 0.00000000e+00] [-7.38268078e-31 -5.58754994e-10 0.00000000e+00] [ 3.69134039e-31 5.58754994e-10 0.00000000e+00] [-3.69134039e-31 -3.83204198e-30 -9.49777905e-31] [ 3.69134039e-31 1.85795975e-30 -1.38149513e-30] [-3.69134039e-31 -2.49663341e-30 -3.23787922e-30] [ 3.69134039e-31 -9.28979875e-30 6.90747567e-31] [-7.38268078e-31 5.57387925e-30 2.07224270e-30] [-5.53701058e-31 2.09020472e-30 2.33127304e-30] [-6.17093619e-68 -9.28979875e-30 2.76299027e-30] [-5.53701058e-31 5.45775676e-30 -4.31717229e-31] [ 1.24886881e-47 1.88006156e-09 -1.09538502e-09] [-1.24886881e-47 -1.88006156e-09 -1.09538502e-09] [ 1.24886881e-47 1.88006156e-09 1.09538502e-09] [-1.24886881e-47 -1.88006156e-09 1.09538502e-09] [ 1.24886881e-47 1.88006156e-09 -1.09538502e-09] [-1.24886881e-47 -1.88006156e-09 -1.09538502e-09] [ 1.24886881e-47 1.88006156e-09 1.09538502e-09] [-1.24886881e-47 -1.88006156e-09 1.09538502e-09] [-3.12079881e-48 -4.69808664e-10 -1.78951378e-09] [ 6.48868428e-33 4.69808664e-10 -1.78951378e-09] [-7.20964920e-34 -4.69808664e-10 1.78951378e-09] [ 3.12079881e-48 4.69808664e-10 1.78951378e-09] [-3.12079881e-48 -4.69808664e-10 -1.78951378e-09] [ 5.76771936e-33 4.69808664e-10 -1.78951378e-09] [-3.12079881e-48 -4.69808664e-10 1.78951378e-09] [ 3.12079881e-48 4.69808664e-10 1.78951378e-09] [ 1.86986210e-09 -1.20633669e-10 0.00000000e+00] [-1.86986210e-09 1.20633669e-10 0.00000000e+00] [-1.86986210e-09 -1.20633669e-10 0.00000000e+00] [ 1.86986210e-09 1.20633669e-10 5.39646537e-33] [ 1.86986210e-09 -1.20633669e-10 0.00000000e+00] [-1.86986210e-09 1.20633669e-10 2.69823268e-33] [-1.86986210e-09 -1.20633669e-10 0.00000000e+00] [ 1.86986210e-09 1.20633669e-10 0.00000000e+00] [-1.69649913e-10 -2.16369976e-09 4.32676915e-09] [ 1.69649913e-10 2.16369976e-09 4.32676915e-09] [ 1.69649913e-10 -2.16369976e-09 -4.32676915e-09] [-1.69649913e-10 2.16369976e-09 -4.32676915e-09] [-1.69649913e-10 -2.16369976e-09 4.32676915e-09] [ 1.69649913e-10 2.16369976e-09 4.32676915e-09] [ 1.69649913e-10 -2.16369976e-09 -4.32676915e-09] [-1.69649913e-10 2.16369976e-09 -4.32676915e-09] [ 1.69649913e-10 2.16369976e-09 -4.32676915e-09] [-1.69649913e-10 -2.16369976e-09 -4.32676915e-09] [-1.69649913e-10 2.16369976e-09 4.32676915e-09] [ 1.69649913e-10 -2.16369976e-09 4.32676915e-09] [ 1.69649913e-10 2.16369976e-09 -4.32676915e-09] [-1.69649913e-10 -2.16369976e-09 -4.32676915e-09] [-1.69649913e-10 2.16369976e-09 4.32676915e-09] [ 1.69649913e-10 -2.16369976e-09 4.32676915e-09] [ 2.43675836e-09 -1.10594904e-09 1.63330706e-10] [-2.43675836e-09 1.10594904e-09 1.63330706e-10] [-2.43675836e-09 -1.10594904e-09 -1.63330706e-10] [ 2.43675836e-09 1.10594904e-09 -1.63330706e-10] [ 2.43675836e-09 -1.10594904e-09 1.63330706e-10] [-2.43675836e-09 1.10594904e-09 1.63330706e-10] [-2.43675836e-09 -1.10594904e-09 -1.63330706e-10] [ 2.43675836e-09 1.10594904e-09 -1.63330706e-10] [-2.43675836e-09 1.10594904e-09 -1.63330706e-10] [ 2.43675836e-09 -1.10594904e-09 -1.63330706e-10] [ 2.43675836e-09 1.10594904e-09 1.63330706e-10] [-2.43675836e-09 -1.10594904e-09 1.63330706e-10] [-2.43675836e-09 1.10594904e-09 -1.63330706e-10] [ 2.43675836e-09 -1.10594904e-09 -1.63330706e-10] [ 2.43675836e-09 1.10594904e-09 1.63330706e-10] [-2.43675836e-09 -1.10594904e-09 1.63330706e-10] [ 1.66202050e-47 2.50202489e-09 0.00000000e+00] [-1.66202050e-47 -2.50202489e-09 8.63434459e-32] [ 1.66202050e-47 2.50202489e-09 0.00000000e+00] [-1.66202050e-47 -2.50202489e-09 0.00000000e+00] [-5.37242197e-48 -8.08770620e-10 1.39666745e-09] [ 5.37242197e-48 8.08770620e-10 1.39666745e-09] [ 1.84567019e-31 -8.08770620e-10 -1.39666745e-09] [-9.22835097e-32 8.08770620e-10 -1.39666745e-09] [-5.37242197e-48 -8.08770620e-10 1.39666745e-09] [ 5.37242197e-48 8.08770620e-10 1.39666745e-09] [ 1.84567019e-31 -8.08770620e-10 -1.39666745e-09] [ 5.37242197e-48 8.08770620e-10 -1.39666745e-09] [-3.81188601e-09 1.90681155e-09 8.63434459e-32] [ 3.81188601e-09 -1.90681155e-09 -8.63434459e-32] [ 3.81188601e-09 1.90681155e-09 -8.63434459e-32] [-3.81188601e-09 -1.90681155e-09 -8.63434459e-32] [-3.81188601e-09 1.90681155e-09 -8.63434459e-32] [ 3.81188601e-09 -1.90681155e-09 8.63434459e-32] [ 3.81188601e-09 1.90681155e-09 -1.29515169e-31] [-3.81188601e-09 -1.90681155e-09 8.63434459e-32] [ 1.34352889e-09 1.89857022e-09 -1.63621466e-09] [-1.34352889e-09 -1.89857022e-09 -1.63621466e-09] [-1.34352889e-09 1.89857022e-09 1.63621466e-09] [ 1.34352889e-09 -1.89857022e-09 1.63621466e-09] [ 1.34352889e-09 1.89857022e-09 -1.63621466e-09] [-1.34352889e-09 -1.89857022e-09 -1.63621466e-09] [-1.34352889e-09 1.89857022e-09 1.63621466e-09] [ 1.34352889e-09 -1.89857022e-09 1.63621466e-09] [-1.34352889e-09 -1.89857022e-09 1.63621466e-09] [ 1.34352889e-09 1.89857022e-09 1.63621466e-09] [ 1.34352889e-09 -1.89857022e-09 -1.63621466e-09] [-1.34352889e-09 1.89857022e-09 -1.63621466e-09] [-1.34352889e-09 -1.89857022e-09 1.63621466e-09] [ 1.34352889e-09 1.89857022e-09 1.63621466e-09] [ 1.34352889e-09 -1.89857022e-09 -1.63621466e-09] [-1.34352889e-09 1.89857022e-09 -1.63621466e-09]] stress = [3.36937919e-11 3.98584219e-11 2.36458214e-11 0.00000000e+00 0.00000000e+00 1.45309033e-48] energy per atom = -1.5392772657902298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0