element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI144_206_2de_e Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0878', '0.99990998', '0.72753021', '0.37750788', '0.86225898', '0.36158481', '0.37345964', '0.7551385', '0.44472022'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.99990998 0. 0.25 ] [0.72753021 0. 0.25 ] [0.87750788 0.36225898 0.86158481] [0.37345964 0.7551385 0.44472022]] spacegroup = 206 cell = [[12.0878, 0, 0], [0, 12.0878, 0], [0, 0, 12.0878]] ========================================= Step Time Energy fmax BFGS: 0 11:50:17 -199.640228 1.434759 BFGS: 1 11:50:18 -201.101688 1.247141 BFGS: 2 11:50:19 -203.728874 0.762535 BFGS: 3 11:50:19 -205.056032 0.430734 BFGS: 4 11:50:19 -205.325360 0.530555 BFGS: 5 11:50:20 -205.474758 0.516259 BFGS: 6 11:50:20 -205.895783 0.341292 BFGS: 7 11:50:20 -206.087379 0.244570 BFGS: 8 11:50:20 -206.175935 0.220362 BFGS: 9 11:50:20 -206.242094 0.193474 BFGS: 10 11:50:20 -206.286649 0.184731 BFGS: 11 11:50:20 -206.315488 0.184570 BFGS: 12 11:50:20 -206.331741 0.188249 BFGS: 13 11:50:20 -206.350781 0.192191 BFGS: 14 11:50:20 -206.375848 0.193610 BFGS: 15 11:50:21 -206.400883 0.189376 BFGS: 16 11:50:21 -206.414499 0.182105 BFGS: 17 11:50:21 -206.421227 0.176890 BFGS: 18 11:50:21 -206.429062 0.172447 BFGS: 19 11:50:21 -206.444737 0.167095 BFGS: 20 11:50:21 -206.464526 0.164181 BFGS: 21 11:50:21 -206.483769 0.163797 BFGS: 22 11:50:22 -206.502126 0.164829 BFGS: 23 11:50:22 -206.518914 0.166530 BFGS: 24 11:50:22 -206.534011 0.168344 BFGS: 25 11:50:23 -206.547903 0.169898 BFGS: 26 11:50:23 -206.561321 0.171004 BFGS: 27 11:50:23 -206.574870 0.171619 BFGS: 28 11:50:24 -206.588904 0.171784 BFGS: 29 11:50:24 -206.603570 0.171531 BFGS: 30 11:50:24 -206.618897 0.170914 BFGS: 31 11:50:25 -206.634867 0.170022 BFGS: 32 11:50:26 -206.651414 0.168901 BFGS: 33 11:50:26 -206.668468 0.167583 BFGS: 34 11:50:27 -206.685959 0.166097 BFGS: 35 11:50:27 -206.703819 0.164463 BFGS: 36 11:50:28 -206.721978 0.162636 BFGS: 37 11:50:28 -206.740413 0.160701 BFGS: 38 11:50:29 -206.759052 0.158665 BFGS: 39 11:50:29 -206.777838 0.156540 BFGS: 40 11:50:30 -206.796718 0.154334 BFGS: 41 11:50:30 -206.815645 0.152786 BFGS: 42 11:50:31 -206.834574 0.151620 BFGS: 43 11:50:31 -206.853466 0.150230 BFGS: 44 11:50:32 -206.872285 0.148643 BFGS: 45 11:50:32 -206.890997 0.146882 BFGS: 46 11:50:33 -206.909573 0.144967 BFGS: 47 11:50:33 -206.927985 0.142918 BFGS: 48 11:50:34 -206.946209 0.140749 BFGS: 49 11:50:34 -206.964223 0.138476 BFGS: 50 11:50:35 -206.982007 0.136112 BFGS: 51 11:50:35 -206.999544 0.133666 BFGS: 52 11:50:36 -207.016819 0.131151 BFGS: 53 11:50:36 -207.033818 0.128607 BFGS: 54 11:50:37 -207.050524 0.126000 BFGS: 55 11:50:37 -207.066930 0.123342 BFGS: 56 11:50:38 -207.083031 0.120643 BFGS: 57 11:50:38 -207.098817 0.117906 BFGS: 58 11:50:39 -207.114281 0.115138 BFGS: 59 11:50:39 -207.129418 0.112342 BFGS: 60 11:50:39 -207.144223 0.109522 BFGS: 61 11:50:40 -207.158690 0.106680 BFGS: 62 11:50:40 -207.172815 0.103821 BFGS: 63 11:50:40 -207.186594 0.100946 BFGS: 64 11:50:41 -207.200024 0.098057 BFGS: 65 11:50:41 -207.213103 0.095156 BFGS: 66 11:50:41 -207.225827 0.092245 BFGS: 67 11:50:42 -207.238189 0.089234 BFGS: 68 11:50:42 -207.250164 0.086186 BFGS: 69 11:50:42 -207.261750 0.083143 BFGS: 70 11:50:43 -207.272952 0.080100 BFGS: 71 11:50:43 -207.283772 0.077052 BFGS: 72 11:50:43 -207.294211 0.073963 BFGS: 73 11:50:44 -207.304258 0.070898 BFGS: 74 11:50:44 -207.313915 0.067845 BFGS: 75 11:50:45 -207.323183 0.064801 BFGS: 76 11:50:45 -207.332061 0.061762 BFGS: 77 11:50:45 -207.340549 0.058728 BFGS: 78 11:50:46 -207.348648 0.055672 BFGS: 79 11:50:46 -207.356348 0.052628 BFGS: 80 11:50:46 -207.363651 0.049595 BFGS: 81 11:50:47 -207.370557 0.046572 BFGS: 82 11:50:48 -207.377068 0.043557 BFGS: 83 11:50:49 -207.383182 0.041282 BFGS: 84 11:50:50 -207.388898 0.039120 BFGS: 85 11:50:50 -207.394215 0.036944 BFGS: 86 11:50:51 -207.399132 0.034751 BFGS: 87 11:50:52 -207.403645 0.032540 BFGS: 88 11:50:53 -207.407753 0.030307 BFGS: 89 11:50:54 -207.411452 0.028051 BFGS: 90 11:50:54 -207.414739 0.025769 BFGS: 91 11:50:55 -207.417611 0.023459 BFGS: 92 11:50:56 -207.420064 0.021117 BFGS: 93 11:50:57 -207.422092 0.018741 BFGS: 94 11:50:58 -207.423693 0.016327 BFGS: 95 11:50:58 -207.424865 0.013868 BFGS: 96 11:50:59 -207.425619 0.011334 BFGS: 97 11:51:00 -207.425979 0.009574 BFGS: 98 11:51:01 -207.426398 0.008483 BFGS: 99 11:51:01 -207.427301 0.006069 BFGS: 100 11:51:02 -207.428052 0.004442 BFGS: 101 11:51:02 -207.428367 0.003209 BFGS: 102 11:51:03 -207.428413 0.002074 BFGS: 103 11:51:03 -207.428420 0.001612 BFGS: 104 11:51:04 -207.428428 0.001098 BFGS: 105 11:51:04 -207.428435 0.000492 BFGS: 106 11:51:05 -207.428438 0.000178 BFGS: 107 11:51:05 -207.428439 0.000049 BFGS: 108 11:51:06 -207.428439 0.000025 BFGS: 109 11:51:06 -207.428439 0.000018 BFGS: 110 11:51:07 -207.428439 0.000009 BFGS: 111 11:51:08 -207.428439 0.000006 BFGS: 112 11:51:08 -207.428439 0.000004 BFGS: 113 11:51:08 -207.428439 0.000002 BFGS: 114 11:51:09 -207.428439 0.000001 BFGS: 115 11:51:10 -207.428439 0.000000 BFGS: 116 11:51:11 -207.428439 0.000000 BFGS: 117 11:51:11 -207.428439 0.000000 BFGS: 118 11:51:12 -207.428439 0.000000 Minimization converged after 118 steps. Maximum force component: 8.160247637628004e-09 eV/Angstrom Maximum stress component: 9.896098712995693e-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', '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 = [[9.89846056e-01 0.00000000e+00 2.50000000e-01] [5.10153944e-01 0.00000000e+00 7.50000000e-01] [1.01539441e-02 5.00000000e-01 2.50000000e-01] [4.89846056e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 9.89846056e-01 2.03491290e-34] [7.50000000e-01 5.10153944e-01 5.06704886e-34] [2.50000000e-01 1.01539441e-02 5.00000000e-01] [7.50000000e-01 4.89846056e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 9.89846056e-01] [1.46954519e-16 7.50000000e-01 5.10153944e-01] [5.00000000e-01 2.50000000e-01 1.01539441e-02] [5.00000000e-01 7.50000000e-01 4.89846056e-01] [1.01539441e-02 1.93348934e-33 7.50000000e-01] [4.89846056e-01 1.27491441e-34 2.50000000e-01] [9.89846056e-01 5.00000000e-01 7.50000000e-01] [5.10153944e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 1.01539441e-02 0.00000000e+00] [2.50000000e-01 4.89846056e-01 0.00000000e+00] [7.50000000e-01 9.89846056e-01 5.00000000e-01] [2.50000000e-01 5.10153944e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 1.01539441e-02] [1.46954519e-16 2.50000000e-01 4.89846056e-01] [5.00000000e-01 7.50000000e-01 9.89846056e-01] [5.00000000e-01 2.50000000e-01 5.10153944e-01] [7.14622929e-01 6.33700721e-34 2.50000000e-01] [7.85377071e-01 1.75983238e-33 7.50000000e-01] [2.85377071e-01 5.00000000e-01 2.50000000e-01] [2.14622929e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.14622929e-01 0.00000000e+00] [7.50000000e-01 7.85377071e-01 0.00000000e+00] [2.50000000e-01 2.85377071e-01 5.00000000e-01] [7.50000000e-01 2.14622929e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 7.14622929e-01] [1.46954519e-16 7.50000000e-01 7.85377071e-01] [5.00000000e-01 2.50000000e-01 2.85377071e-01] [5.00000000e-01 7.50000000e-01 2.14622929e-01] [2.85377071e-01 3.95486839e-34 7.50000000e-01] [2.14622929e-01 0.00000000e+00 2.50000000e-01] [7.14622929e-01 5.00000000e-01 7.50000000e-01] [7.85377071e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.85377071e-01 2.40223628e-33] [2.50000000e-01 2.14622929e-01 1.26989661e-33] [7.50000000e-01 7.14622929e-01 5.00000000e-01] [2.50000000e-01 7.85377071e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 2.85377071e-01] [1.46954519e-16 2.50000000e-01 2.14622929e-01] [5.00000000e-01 7.50000000e-01 7.14622929e-01] [5.00000000e-01 2.50000000e-01 7.85377071e-01] [8.82946327e-01 3.49388472e-01 8.51501005e-01] [6.17053673e-01 6.50611528e-01 3.51501005e-01] [1.17053673e-01 8.49388472e-01 6.48498995e-01] [3.82946327e-01 1.50611528e-01 1.48498995e-01] [8.51501005e-01 8.82946327e-01 3.49388472e-01] [3.51501005e-01 6.17053673e-01 6.50611528e-01] [6.48498995e-01 1.17053673e-01 8.49388472e-01] [1.48498995e-01 3.82946327e-01 1.50611528e-01] [3.49388472e-01 8.51501005e-01 8.82946327e-01] [6.50611528e-01 3.51501005e-01 6.17053673e-01] [8.49388472e-01 6.48498995e-01 1.17053673e-01] [1.50611528e-01 1.48498995e-01 3.82946327e-01] [3.82946327e-01 8.49388472e-01 3.51501005e-01] [1.17053673e-01 1.50611528e-01 8.51501005e-01] [6.17053673e-01 3.49388472e-01 1.48498995e-01] [8.82946327e-01 6.50611528e-01 6.48498995e-01] [3.51501005e-01 3.82946327e-01 8.49388472e-01] [8.51501005e-01 1.17053673e-01 1.50611528e-01] [1.48498995e-01 6.17053673e-01 3.49388472e-01] [6.48498995e-01 8.82946327e-01 6.50611528e-01] [8.49388472e-01 3.51501005e-01 3.82946327e-01] [1.50611528e-01 8.51501005e-01 1.17053673e-01] [3.49388472e-01 1.48498995e-01 6.17053673e-01] [6.50611528e-01 6.48498995e-01 8.82946327e-01] [1.17053673e-01 6.50611528e-01 1.48498995e-01] [3.82946327e-01 3.49388472e-01 6.48498995e-01] [8.82946327e-01 1.50611528e-01 3.51501005e-01] [6.17053673e-01 8.49388472e-01 8.51501005e-01] [1.48498995e-01 1.17053673e-01 6.50611528e-01] [6.48498995e-01 3.82946327e-01 3.49388472e-01] [3.51501005e-01 8.82946327e-01 1.50611528e-01] [8.51501005e-01 6.17053673e-01 8.49388472e-01] [6.50611528e-01 1.48498995e-01 1.17053673e-01] [3.49388472e-01 6.48498995e-01 3.82946327e-01] [1.50611528e-01 3.51501005e-01 8.82946327e-01] [8.49388472e-01 8.51501005e-01 6.17053673e-01] [6.17053673e-01 1.50611528e-01 6.48498995e-01] [8.82946327e-01 8.49388472e-01 1.48498995e-01] [3.82946327e-01 6.50611528e-01 8.51501005e-01] [1.17053673e-01 3.49388472e-01 3.51501005e-01] [6.48498995e-01 6.17053673e-01 1.50611528e-01] [1.48498995e-01 8.82946327e-01 8.49388472e-01] [8.51501005e-01 3.82946327e-01 6.50611528e-01] [3.51501005e-01 1.17053673e-01 3.49388472e-01] [1.50611528e-01 6.48498995e-01 6.17053673e-01] [8.49388472e-01 1.48498995e-01 8.82946327e-01] [6.50611528e-01 8.51501005e-01 3.82946327e-01] [3.49388472e-01 3.51501005e-01 1.17053673e-01] [3.69867808e-01 7.59413660e-01 4.38983712e-01] [1.30132192e-01 2.40586340e-01 9.38983712e-01] [6.30132192e-01 2.59413660e-01 6.10162885e-02] [8.69867808e-01 7.40586340e-01 5.61016288e-01] [4.38983712e-01 3.69867808e-01 7.59413660e-01] [9.38983712e-01 1.30132192e-01 2.40586340e-01] [6.10162885e-02 6.30132192e-01 2.59413660e-01] [5.61016288e-01 8.69867808e-01 7.40586340e-01] [7.59413660e-01 4.38983712e-01 3.69867808e-01] [2.40586340e-01 9.38983712e-01 1.30132192e-01] [2.59413660e-01 6.10162885e-02 6.30132192e-01] [7.40586340e-01 5.61016288e-01 8.69867808e-01] [8.69867808e-01 2.59413660e-01 9.38983712e-01] [6.30132192e-01 7.40586340e-01 4.38983712e-01] [1.30132192e-01 7.59413660e-01 5.61016288e-01] [3.69867808e-01 2.40586340e-01 6.10162885e-02] [9.38983712e-01 8.69867808e-01 2.59413660e-01] [4.38983712e-01 6.30132192e-01 7.40586340e-01] [5.61016288e-01 1.30132192e-01 7.59413660e-01] [6.10162885e-02 3.69867808e-01 2.40586340e-01] [2.59413660e-01 9.38983712e-01 8.69867808e-01] [7.40586340e-01 4.38983712e-01 6.30132192e-01] [7.59413660e-01 5.61016288e-01 1.30132192e-01] [2.40586340e-01 6.10162885e-02 3.69867808e-01] [6.30132192e-01 2.40586340e-01 5.61016288e-01] [8.69867808e-01 7.59413660e-01 6.10162885e-02] [3.69867808e-01 7.40586340e-01 9.38983712e-01] [1.30132192e-01 2.59413660e-01 4.38983712e-01] [5.61016288e-01 6.30132192e-01 2.40586340e-01] [6.10162885e-02 8.69867808e-01 7.59413660e-01] [9.38983712e-01 3.69867808e-01 7.40586340e-01] [4.38983712e-01 1.30132192e-01 2.59413660e-01] [2.40586340e-01 5.61016288e-01 6.30132192e-01] [7.59413660e-01 6.10162885e-02 8.69867808e-01] [7.40586340e-01 9.38983712e-01 3.69867808e-01] [2.59413660e-01 4.38983712e-01 1.30132192e-01] [1.30132192e-01 7.40586340e-01 6.10162885e-02] [3.69867808e-01 2.59413660e-01 5.61016288e-01] [8.69867808e-01 2.40586340e-01 4.38983712e-01] [6.30132192e-01 7.59413660e-01 9.38983712e-01] [6.10162885e-02 1.30132192e-01 7.40586340e-01] [5.61016288e-01 3.69867808e-01 2.59413660e-01] [4.38983712e-01 8.69867808e-01 2.40586340e-01] [9.38983712e-01 6.30132192e-01 7.59413660e-01] [7.40586340e-01 6.10162885e-02 1.30132192e-01] [2.59413660e-01 5.61016288e-01 3.69867808e-01] [2.40586340e-01 4.38983712e-01 8.69867808e-01] [7.59413660e-01 9.38983712e-01 6.30132192e-01]] cellpar = Cell([[12.42654259869287, 1.4684923614240035e-36, 0.0], [9.0012645155177e-37, 12.426542598692867, 0.0], [0.0, 0.0, 12.42654259869287]]) forces = [[-4.19827083e-09 5.10563211e-32 -1.53168963e-31] [ 4.19827083e-09 -1.02112642e-31 -5.10563211e-31] [ 4.19827083e-09 -5.10563211e-32 0.00000000e+00] [-4.19827083e-09 -2.55281605e-32 1.02112642e-31] [-1.02112642e-31 -4.19827083e-09 1.53168963e-31] [-5.10563211e-31 4.19827083e-09 -1.02112642e-31] [-1.02112642e-31 4.19827083e-09 2.55281605e-32] [ 1.02112642e-31 -4.19827083e-09 -1.03708152e-32] [ 1.53168963e-31 -5.10563211e-31 -4.19827083e-09] [-1.02112642e-31 3.06337926e-31 4.19827083e-09] [-5.10563211e-32 -1.02112642e-31 4.19827083e-09] [-2.55281605e-32 -3.06337926e-31 -4.19827083e-09] [ 4.19827083e-09 -1.21258763e-31 -7.65844816e-32] [-4.19827083e-09 -4.96125821e-46 5.10563211e-32] [-4.19827083e-09 -5.10563211e-32 -3.95686488e-31] [ 4.19827083e-09 3.82922408e-32 -1.27640803e-32] [ 2.04225284e-31 4.19827083e-09 -1.53168963e-31] [-7.65844816e-31 -4.19827083e-09 6.38204013e-33] [ 3.44630167e-31 -4.19827083e-09 1.46786923e-31] [ 3.82922408e-31 4.19827083e-09 0.00000000e+00] [-5.10563211e-32 2.29753445e-31 4.19827083e-09] [ 3.51338979e-68 4.85035050e-31 -4.19827083e-09] [ 1.53168963e-31 -5.10563211e-32 -4.19827083e-09] [ 3.19102007e-32 3.77095122e-69 4.19827083e-09] [ 4.78214473e-09 5.10563211e-31 -2.55281605e-31] [-4.78214473e-09 2.04225284e-31 3.82922408e-32] [-4.78214473e-09 5.10563211e-32 1.65933043e-31] [ 4.78214473e-09 -1.32427333e-31 -2.55281605e-32] [ 1.02112642e-31 4.78214473e-09 8.15305627e-31] [-3.46398440e-46 -4.78214473e-09 1.78697124e-31] [-2.39326505e-32 -4.78214473e-09 0.00000000e+00] [-2.55281605e-32 4.78214473e-09 0.00000000e+00] [ 4.08450568e-31 4.82681756e-68 4.78214473e-09] [ 2.55281605e-31 3.01676097e-68 -4.78214473e-09] [-2.55281605e-32 -1.59551003e-32 -4.78214473e-09] [-1.57177964e-68 -2.16989364e-31 4.78214473e-09] [-4.78214473e-09 1.27640803e-31 -1.53168963e-31] [ 4.78214473e-09 2.93573846e-31 0.00000000e+00] [ 4.78214473e-09 -5.61619532e-31 7.65844816e-32] [-4.78214473e-09 1.02112642e-31 5.10563211e-32] [-3.46398440e-46 -4.78214473e-09 0.00000000e+00] [ 1.08494682e-31 4.78214473e-09 -3.06337926e-31] [-7.65844816e-32 4.78214473e-09 -3.06337926e-31] [ 2.55281605e-32 -4.78214473e-09 1.27640803e-32] [ 0.00000000e+00 0.00000000e+00 -4.78214473e-09] [-3.06337926e-31 -3.62011317e-68 4.78214473e-09] [ 5.10563211e-31 -8.93485619e-32 4.78214473e-09] [ 5.10563211e-32 1.27640803e-32 -4.78214473e-09] [ 2.88451543e-09 -8.16024764e-09 -2.37752461e-09] [-2.88451543e-09 8.16024764e-09 -2.37752461e-09] [-2.88451543e-09 -8.16024764e-09 2.37752461e-09] [ 2.88451543e-09 8.16024764e-09 2.37752461e-09] [-2.37752461e-09 2.88451543e-09 -8.16024764e-09] [-2.37752461e-09 -2.88451543e-09 8.16024764e-09] [ 2.37752461e-09 -2.88451543e-09 -8.16024764e-09] [ 2.37752461e-09 2.88451543e-09 8.16024764e-09] [-8.16024764e-09 -2.37752461e-09 2.88451543e-09] [ 8.16024764e-09 -2.37752461e-09 -2.88451543e-09] [-8.16024764e-09 2.37752461e-09 -2.88451543e-09] [ 8.16024764e-09 2.37752461e-09 2.88451543e-09] [ 2.88451543e-09 -8.16024764e-09 -2.37752461e-09] [-2.88451543e-09 8.16024764e-09 -2.37752461e-09] [-2.88451543e-09 -8.16024764e-09 2.37752461e-09] [ 2.88451543e-09 8.16024764e-09 2.37752461e-09] [-2.37752461e-09 2.88451543e-09 -8.16024764e-09] [-2.37752461e-09 -2.88451543e-09 8.16024764e-09] [ 2.37752461e-09 -2.88451543e-09 -8.16024764e-09] [ 2.37752461e-09 2.88451543e-09 8.16024764e-09] [-8.16024764e-09 -2.37752461e-09 2.88451543e-09] [ 8.16024764e-09 -2.37752461e-09 -2.88451543e-09] [-8.16024764e-09 2.37752461e-09 -2.88451543e-09] [ 8.16024764e-09 2.37752461e-09 2.88451543e-09] [-2.88451543e-09 8.16024764e-09 2.37752461e-09] [ 2.88451543e-09 -8.16024764e-09 2.37752461e-09] [ 2.88451543e-09 8.16024764e-09 -2.37752461e-09] [-2.88451543e-09 -8.16024764e-09 -2.37752461e-09] [ 2.37752461e-09 -2.88451543e-09 8.16024764e-09] [ 2.37752461e-09 2.88451543e-09 -8.16024764e-09] [-2.37752461e-09 2.88451543e-09 8.16024764e-09] [-2.37752461e-09 -2.88451543e-09 -8.16024764e-09] [ 8.16024764e-09 2.37752461e-09 -2.88451543e-09] [-8.16024764e-09 2.37752461e-09 2.88451543e-09] [ 8.16024764e-09 -2.37752461e-09 2.88451543e-09] [-8.16024764e-09 -2.37752461e-09 -2.88451543e-09] [-2.88451543e-09 8.16024764e-09 2.37752461e-09] [ 2.88451543e-09 -8.16024764e-09 2.37752461e-09] [ 2.88451543e-09 8.16024764e-09 -2.37752461e-09] [-2.88451543e-09 -8.16024764e-09 -2.37752461e-09] [ 2.37752461e-09 -2.88451543e-09 8.16024764e-09] [ 2.37752461e-09 2.88451543e-09 -8.16024764e-09] [-2.37752461e-09 2.88451543e-09 8.16024764e-09] [-2.37752461e-09 -2.88451543e-09 -8.16024764e-09] [ 8.16024764e-09 2.37752461e-09 -2.88451543e-09] [-8.16024764e-09 2.37752461e-09 2.88451543e-09] [ 8.16024764e-09 -2.37752461e-09 2.88451543e-09] [-8.16024764e-09 -2.37752461e-09 -2.88451543e-09] [ 8.35198247e-10 4.50081956e-09 -1.77536446e-09] [-8.35198247e-10 -4.50081956e-09 -1.77536446e-09] [-8.35198247e-10 4.50081956e-09 1.77536446e-09] [ 8.35198247e-10 -4.50081956e-09 1.77536446e-09] [-1.77536446e-09 8.35198247e-10 4.50081956e-09] [-1.77536446e-09 -8.35198247e-10 -4.50081956e-09] [ 1.77536446e-09 -8.35198247e-10 4.50081956e-09] [ 1.77536446e-09 8.35198247e-10 -4.50081956e-09] [ 4.50081956e-09 -1.77536446e-09 8.35198247e-10] [-4.50081956e-09 -1.77536446e-09 -8.35198247e-10] [ 4.50081956e-09 1.77536446e-09 -8.35198247e-10] [-4.50081956e-09 1.77536446e-09 8.35198247e-10] [ 8.35198247e-10 4.50081956e-09 -1.77536446e-09] [-8.35198247e-10 -4.50081956e-09 -1.77536446e-09] [-8.35198247e-10 4.50081956e-09 1.77536446e-09] [ 8.35198247e-10 -4.50081956e-09 1.77536446e-09] [-1.77536446e-09 8.35198247e-10 4.50081956e-09] [-1.77536446e-09 -8.35198247e-10 -4.50081956e-09] [ 1.77536446e-09 -8.35198247e-10 4.50081956e-09] [ 1.77536446e-09 8.35198247e-10 -4.50081956e-09] [ 4.50081956e-09 -1.77536446e-09 8.35198247e-10] [-4.50081956e-09 -1.77536446e-09 -8.35198247e-10] [ 4.50081956e-09 1.77536446e-09 -8.35198247e-10] [-4.50081956e-09 1.77536446e-09 8.35198247e-10] [-8.35198247e-10 -4.50081956e-09 1.77536446e-09] [ 8.35198247e-10 4.50081956e-09 1.77536446e-09] [ 8.35198247e-10 -4.50081956e-09 -1.77536446e-09] [-8.35198247e-10 4.50081956e-09 -1.77536446e-09] [ 1.77536446e-09 -8.35198247e-10 -4.50081956e-09] [ 1.77536446e-09 8.35198247e-10 4.50081956e-09] [-1.77536446e-09 8.35198247e-10 -4.50081956e-09] [-1.77536446e-09 -8.35198247e-10 4.50081956e-09] [-4.50081956e-09 1.77536446e-09 -8.35198247e-10] [ 4.50081956e-09 1.77536446e-09 8.35198247e-10] [-4.50081956e-09 -1.77536446e-09 8.35198247e-10] [ 4.50081956e-09 -1.77536446e-09 -8.35198247e-10] [-8.35198247e-10 -4.50081956e-09 1.77536446e-09] [ 8.35198247e-10 4.50081956e-09 1.77536446e-09] [ 8.35198247e-10 -4.50081956e-09 -1.77536446e-09] [-8.35198247e-10 4.50081956e-09 -1.77536446e-09] [ 1.77536446e-09 -8.35198247e-10 -4.50081956e-09] [ 1.77536446e-09 8.35198247e-10 4.50081956e-09] [-1.77536446e-09 8.35198247e-10 -4.50081956e-09] [-1.77536446e-09 -8.35198247e-10 4.50081956e-09] [-4.50081956e-09 1.77536446e-09 -8.35198247e-10] [ 4.50081956e-09 1.77536446e-09 8.35198247e-10] [-4.50081956e-09 -1.77536446e-09 8.35198247e-10] [ 4.50081956e-09 -1.77536446e-09 -8.35198247e-10]] stress = [ 9.89609871e-11 9.89609871e-11 9.89609871e-11 0.00000000e+00 0.00000000e+00 -2.90463719e-63] energy per atom = -1.4404752687658557 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0