element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 15:35:32 -729.219328 1.6064 BFGS: 1 15:35:32 -730.283408 0.8762 BFGS: 2 15:35:32 -730.682889 0.4101 BFGS: 3 15:35:32 -730.795875 0.3336 BFGS: 4 15:35:32 -730.860570 0.1950 BFGS: 5 15:35:33 -730.885465 0.1574 BFGS: 6 15:35:33 -730.906971 0.1184 BFGS: 7 15:35:33 -730.920144 0.1237 BFGS: 8 15:35:33 -730.932522 0.1404 BFGS: 9 15:35:33 -730.945769 0.1275 BFGS: 10 15:35:33 -730.962929 0.1325 BFGS: 11 15:35:33 -730.980136 0.1284 BFGS: 12 15:35:34 -730.992839 0.0948 BFGS: 13 15:35:34 -731.000480 0.0952 BFGS: 14 15:35:34 -731.006005 0.0982 BFGS: 15 15:35:35 -731.011609 0.0831 BFGS: 16 15:35:35 -731.017093 0.0799 BFGS: 17 15:35:36 -731.021597 0.0782 BFGS: 18 15:35:36 -731.025174 0.0785 BFGS: 19 15:35:36 -731.028357 0.0802 BFGS: 20 15:35:36 -731.031321 0.0826 BFGS: 21 15:35:37 -731.034114 0.0844 BFGS: 22 15:35:37 -731.037027 0.0848 BFGS: 23 15:35:37 -731.040439 0.0831 BFGS: 24 15:35:38 -731.044670 0.0781 BFGS: 25 15:35:38 -731.049274 0.0720 BFGS: 26 15:35:38 -731.053712 0.0782 BFGS: 27 15:35:38 -731.057656 0.0595 BFGS: 28 15:35:39 -731.061094 0.0612 BFGS: 29 15:35:39 -731.063851 0.0558 BFGS: 30 15:35:39 -731.065827 0.0623 BFGS: 31 15:35:39 -731.067396 0.0567 BFGS: 32 15:35:39 -731.068955 0.0429 BFGS: 33 15:35:40 -731.070640 0.0531 BFGS: 34 15:35:40 -731.072343 0.0560 BFGS: 35 15:35:40 -731.073961 0.0587 BFGS: 36 15:35:40 -731.075483 0.0539 BFGS: 37 15:35:40 -731.076886 0.0465 BFGS: 38 15:35:40 -731.078054 0.0400 BFGS: 39 15:35:41 -731.078962 0.0286 BFGS: 40 15:35:41 -731.079710 0.0310 BFGS: 41 15:35:41 -731.080366 0.0303 BFGS: 42 15:35:41 -731.080903 0.0283 BFGS: 43 15:35:42 -731.081314 0.0229 BFGS: 44 15:35:42 -731.081662 0.0249 BFGS: 45 15:35:42 -731.081982 0.0268 BFGS: 46 15:35:42 -731.082227 0.0279 BFGS: 47 15:35:42 -731.082373 0.0280 BFGS: 48 15:35:43 -731.082473 0.0277 BFGS: 49 15:35:43 -731.082589 0.0273 BFGS: 50 15:35:44 -731.082758 0.0270 BFGS: 51 15:35:44 -731.082994 0.0271 BFGS: 52 15:35:44 -731.083308 0.0274 BFGS: 53 15:35:44 -731.083724 0.0278 BFGS: 54 15:35:44 -731.084290 0.0321 BFGS: 55 15:35:44 -731.085002 0.0306 BFGS: 56 15:35:45 -731.085737 0.0317 BFGS: 57 15:35:45 -731.086341 0.0329 BFGS: 58 15:35:45 -731.086822 0.0271 BFGS: 59 15:35:45 -731.087253 0.0232 BFGS: 60 15:35:45 -731.087658 0.0277 BFGS: 61 15:35:45 -731.088020 0.0236 BFGS: 62 15:35:46 -731.088333 0.0276 BFGS: 63 15:35:46 -731.088632 0.0231 BFGS: 64 15:35:46 -731.088910 0.0145 BFGS: 65 15:35:46 -731.089147 0.0149 BFGS: 66 15:35:46 -731.089352 0.0135 BFGS: 67 15:35:47 -731.089553 0.0173 BFGS: 68 15:35:47 -731.089731 0.0141 BFGS: 69 15:35:47 -731.089834 0.0086 BFGS: 70 15:35:47 -731.089872 0.0086 BFGS: 71 15:35:48 -731.089890 0.0086 BFGS: 72 15:35:48 -731.089913 0.0085 BFGS: 73 15:35:48 -731.089953 0.0084 BFGS: 74 15:35:49 -731.090022 0.0097 BFGS: 75 15:35:49 -731.090136 0.0136 BFGS: 76 15:35:49 -731.090289 0.0141 BFGS: 77 15:35:49 -731.090428 0.0094 BFGS: 78 15:35:50 -731.090498 0.0050 BFGS: 79 15:35:50 -731.090517 0.0047 BFGS: 80 15:35:50 -731.090524 0.0040 BFGS: 81 15:35:50 -731.090530 0.0038 BFGS: 82 15:35:50 -731.090539 0.0037 BFGS: 83 15:35:51 -731.090554 0.0050 BFGS: 84 15:35:51 -731.090578 0.0068 BFGS: 85 15:35:51 -731.090606 0.0067 BFGS: 86 15:35:51 -731.090627 0.0041 BFGS: 87 15:35:52 -731.090636 0.0037 BFGS: 88 15:35:52 -731.090639 0.0036 BFGS: 89 15:35:52 -731.090642 0.0035 BFGS: 90 15:35:52 -731.090648 0.0032 BFGS: 91 15:35:52 -731.090658 0.0041 BFGS: 92 15:35:53 -731.090671 0.0040 BFGS: 93 15:35:53 -731.090680 0.0035 BFGS: 94 15:35:53 -731.090684 0.0036 BFGS: 95 15:35:53 -731.090686 0.0036 BFGS: 96 15:35:54 -731.090688 0.0036 BFGS: 97 15:35:54 -731.090689 0.0035 BFGS: 98 15:35:54 -731.090690 0.0034 BFGS: 99 15:35:54 -731.090692 0.0032 BFGS: 100 15:35:54 -731.090696 0.0029 BFGS: 101 15:35:55 -731.090703 0.0027 BFGS: 102 15:35:55 -731.090714 0.0033 BFGS: 103 15:35:55 -731.090723 0.0025 BFGS: 104 15:35:55 -731.090728 0.0009 BFGS: 105 15:35:55 -731.090728 0.0009 BFGS: 106 15:35:55 -731.090729 0.0009 BFGS: 107 15:35:56 -731.090729 0.0009 BFGS: 108 15:35:56 -731.090729 0.0009 BFGS: 109 15:35:56 -731.090729 0.0009 BFGS: 110 15:35:56 -731.090729 0.0009 BFGS: 111 15:35:56 -731.090729 0.0010 BFGS: 112 15:35:56 -731.090731 0.0016 BFGS: 113 15:35:57 -731.090733 0.0021 BFGS: 114 15:35:57 -731.090736 0.0022 BFGS: 115 15:35:57 -731.090739 0.0014 BFGS: 116 15:35:57 -731.090740 0.0004 BFGS: 117 15:35:57 -731.090740 0.0000 BFGS: 118 15:35:57 -731.090740 0.0000 BFGS: 119 15:35:57 -731.090740 0.0000 BFGS: 120 15:35:58 -731.090740 0.0000 BFGS: 121 15:35:58 -731.090740 0.0000 BFGS: 122 15:35:58 -731.090740 0.0000 BFGS: 123 15:35:58 -731.090740 0.0000 BFGS: 124 15:35:58 -731.090740 0.0000 BFGS: 125 15:35:58 -731.090740 0.0000 Minimization converged after 125 steps. Maximum force component: 4.925016763067593e-09 eV/Angstrom Maximum stress component: 1.228717391287255e-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', '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 3.72664564e-01 7.03347744e-35] [5.00000000e-01 8.72664564e-01 0.00000000e+00] [1.39208404e-35 6.27335436e-01 0.00000000e+00] [5.00000000e-01 1.27335436e-01 0.00000000e+00] [4.62902947e-01 1.77134065e-35 7.78300377e-01] [5.37097053e-01 0.00000000e+00 2.21699623e-01] [9.62902947e-01 5.00000000e-01 7.78300377e-01] [3.70970525e-02 5.00000000e-01 2.21699623e-01] [6.56233711e-01 2.12560878e-35 5.48842506e-01] [3.43766289e-01 1.06280439e-35 4.51157494e-01] [1.56233711e-01 5.00000000e-01 5.48842506e-01] [8.43766289e-01 5.00000000e-01 4.51157494e-01] [2.30451491e-01 1.41707252e-35 1.49575589e-01] [7.69548509e-01 3.89694943e-35 8.50424411e-01] [7.30451491e-01 5.00000000e-01 1.49575589e-01] [2.69548509e-01 5.00000000e-01 8.50424411e-01] [5.59999112e-01 8.64179120e-01 6.63947970e-01] [4.40000888e-01 8.64179120e-01 3.36052030e-01] [5.99991121e-02 3.64179120e-01 6.63947970e-01] [9.40000888e-01 3.64179120e-01 3.36052030e-01] [4.40000888e-01 1.35820880e-01 3.36052030e-01] [5.59999112e-01 1.35820880e-01 6.63947970e-01] [9.40000888e-01 6.35820880e-01 3.36052030e-01] [5.99991121e-02 6.35820880e-01 6.63947970e-01] [4.22409787e-01 8.13218711e-01 7.71794944e-01] [5.77590213e-01 8.13218711e-01 2.28205056e-01] [9.22409787e-01 3.13218711e-01 7.71794944e-01] [7.75902126e-02 3.13218711e-01 2.28205056e-01] [5.77590213e-01 1.86781289e-01 2.28205056e-01] [4.22409787e-01 1.86781289e-01 7.71794944e-01] [7.75902126e-02 6.86781289e-01 2.28205056e-01] [9.22409787e-01 6.86781289e-01 7.71794944e-01] [6.75826196e-01 8.19702519e-01 4.25839651e-01] [3.24173804e-01 8.19702519e-01 5.74160349e-01] [1.75826196e-01 3.19702519e-01 4.25839651e-01] [8.24173804e-01 3.19702519e-01 5.74160349e-01] [3.24173804e-01 1.80297481e-01 5.74160349e-01] [6.75826196e-01 1.80297481e-01 4.25839651e-01] [8.24173804e-01 6.80297481e-01 5.74160349e-01] [1.75826196e-01 6.80297481e-01 4.25839651e-01] [2.90211367e-01 8.67587929e-01 9.15254537e-01] [7.09788633e-01 8.67587929e-01 8.47454629e-02] [7.90211367e-01 3.67587929e-01 9.15254537e-01] [2.09788633e-01 3.67587929e-01 8.47454629e-02] [7.09788633e-01 1.32412071e-01 8.47454629e-02] [2.90211367e-01 1.32412071e-01 9.15254537e-01] [2.09788633e-01 6.32412071e-01 8.47454629e-02] [7.90211367e-01 6.32412071e-01 9.15254537e-01] [6.87099374e-01 8.60969284e-01 7.58047370e-01] [3.12900626e-01 8.60969284e-01 2.41952630e-01] [1.87099374e-01 3.60969284e-01 7.58047370e-01] [8.12900626e-01 3.60969284e-01 2.41952630e-01] [3.12900626e-01 1.39030716e-01 2.41952630e-01] [6.87099374e-01 1.39030716e-01 7.58047370e-01] [8.12900626e-01 6.39030716e-01 2.41952630e-01] [1.87099374e-01 6.39030716e-01 7.58047370e-01] [6.85423509e-01 3.15093167e-01 1.76259261e-01] [3.14576491e-01 3.15093167e-01 8.23740739e-01] [1.85423509e-01 8.15093167e-01 1.76259261e-01] [8.14576491e-01 8.15093167e-01 8.23740739e-01] [3.14576491e-01 6.84906833e-01 8.23740739e-01] [6.85423509e-01 6.84906833e-01 1.76259261e-01] [8.14576491e-01 1.84906833e-01 8.23740739e-01] [1.85423509e-01 1.84906833e-01 1.76259261e-01] [4.85690296e-01 8.86852939e-01 8.00965644e-01] [5.14309704e-01 8.86852939e-01 1.99034356e-01] [9.85690296e-01 3.86852939e-01 8.00965644e-01] [1.43097038e-02 3.86852939e-01 1.99034356e-01] [5.14309704e-01 1.13147061e-01 1.99034356e-01] [4.85690296e-01 1.13147061e-01 8.00965644e-01] [1.43097038e-02 6.13147061e-01 1.99034356e-01] [9.85690296e-01 6.13147061e-01 8.00965644e-01] [6.45312724e-01 8.84737172e-01 5.97880961e-01] [3.54687276e-01 8.84737172e-01 4.02119039e-01] [1.45312724e-01 3.84737172e-01 5.97880961e-01] [8.54687276e-01 3.84737172e-01 4.02119039e-01] [3.54687276e-01 1.15262828e-01 4.02119039e-01] [6.45312724e-01 1.15262828e-01 5.97880961e-01] [8.54687276e-01 6.15262828e-01 4.02119039e-01] [1.45312724e-01 6.15262828e-01 5.97880961e-01] [2.54102665e-01 8.86566917e-01 1.20526189e-01] [7.45897335e-01 8.86566917e-01 8.79473811e-01] [7.54102665e-01 3.86566917e-01 1.20526189e-01] [2.45897335e-01 3.86566917e-01 8.79473811e-01] [7.45897335e-01 1.13433083e-01 8.79473811e-01] [2.54102665e-01 1.13433083e-01 1.20526189e-01] [2.45897335e-01 6.13433083e-01 8.79473811e-01] [7.54102665e-01 6.13433083e-01 1.20526189e-01] [3.38071114e-01 7.96436450e-01 7.69944018e-01] [6.61928886e-01 7.96436450e-01 2.30055982e-01] [8.38071114e-01 2.96436450e-01 7.69944018e-01] [1.61928886e-01 2.96436450e-01 2.30055982e-01] [6.61928886e-01 2.03563550e-01 2.30055982e-01] [3.38071114e-01 2.03563550e-01 7.69944018e-01] [1.61928886e-01 7.03563550e-01 2.30055982e-01] [8.38071114e-01 7.03563550e-01 7.69944018e-01]] cellpar = Cell([[18.80677418363954, -1.428690066854627e-20, -0.09117674154802859], [-9.424552656308132e-21, 13.59090602476782, -6.320012753019814e-19], [1.5110667284941726, -3.51431409998366e-19, 7.522814753396548]]) forces = [[ 1.47075977e-30 -2.12094500e-09 9.86277106e-29] [ 1.47075977e-30 -2.12094500e-09 9.86277106e-29] [-1.47075977e-30 2.12094500e-09 -9.86277106e-29] [-1.47075977e-30 2.12094500e-09 -9.86277106e-29] [-3.28375247e-09 2.42203563e-29 -4.51125488e-10] [ 3.28375247e-09 -2.42203563e-29 4.51125488e-10] [-3.28375247e-09 2.42203563e-29 -4.51125488e-10] [ 3.28375247e-09 -2.42203563e-29 4.51125488e-10] [ 1.44997260e-09 1.29143927e-28 -2.80695121e-09] [-1.44997260e-09 -1.29143927e-28 2.80695121e-09] [ 1.44997260e-09 1.29143927e-28 -2.80695121e-09] [-1.44997260e-09 -1.29143927e-28 2.80695121e-09] [-4.92501676e-09 -1.70565641e-28 3.77100264e-09] [ 4.92501676e-09 1.70565641e-28 -3.77100264e-09] [-4.92501676e-09 -1.70565641e-28 3.77100264e-09] [ 4.92501676e-09 1.70565641e-28 -3.77100264e-09] [-2.74172407e-10 -2.56530198e-09 -6.36862521e-10] [ 2.74172407e-10 -2.56530198e-09 6.36862521e-10] [-2.74172407e-10 -2.56530198e-09 -6.36862521e-10] [ 2.74172407e-10 -2.56530198e-09 6.36862521e-10] [ 2.74172407e-10 2.56530198e-09 6.36862521e-10] [-2.74172407e-10 2.56530198e-09 -6.36862521e-10] [ 2.74172407e-10 2.56530198e-09 6.36862521e-10] [-2.74172407e-10 2.56530198e-09 -6.36862521e-10] [-5.24146276e-11 2.73595800e-09 1.24216187e-09] [ 5.24146276e-11 2.73595800e-09 -1.24216187e-09] [-5.24146276e-11 2.73595800e-09 1.24216187e-09] [ 5.24146276e-11 2.73595800e-09 -1.24216187e-09] [ 5.24146276e-11 -2.73595800e-09 -1.24216187e-09] [-5.24146276e-11 -2.73595800e-09 1.24216187e-09] [ 5.24146276e-11 -2.73595800e-09 -1.24216187e-09] [-5.24146276e-11 -2.73595800e-09 1.24216187e-09] [-6.48838717e-10 2.27974271e-09 -7.47204251e-11] [ 6.48838717e-10 2.27974271e-09 7.47204251e-11] [-6.48838717e-10 2.27974271e-09 -7.47204251e-11] [ 6.48838717e-10 2.27974271e-09 7.47204251e-11] [ 6.48838717e-10 -2.27974271e-09 7.47204251e-11] [-6.48838717e-10 -2.27974271e-09 -7.47204251e-11] [ 6.48838717e-10 -2.27974271e-09 7.47204251e-11] [-6.48838717e-10 -2.27974271e-09 -7.47204251e-11] [ 5.11889492e-10 -3.49637562e-09 -1.52698604e-09] [-5.11889492e-10 -3.49637562e-09 1.52698604e-09] [ 5.11889492e-10 -3.49637562e-09 -1.52698604e-09] [-5.11889492e-10 -3.49637562e-09 1.52698604e-09] [-5.11889492e-10 3.49637562e-09 1.52698604e-09] [ 5.11889492e-10 3.49637562e-09 -1.52698604e-09] [-5.11889492e-10 3.49637562e-09 1.52698604e-09] [ 5.11889492e-10 3.49637562e-09 -1.52698604e-09] [ 5.18857463e-10 -2.41347878e-09 -6.96833984e-10] [-5.18857463e-10 -2.41347878e-09 6.96833984e-10] [ 5.18857463e-10 -2.41347878e-09 -6.96833984e-10] [-5.18857463e-10 -2.41347878e-09 6.96833984e-10] [-5.18857463e-10 2.41347878e-09 6.96833984e-10] [ 5.18857463e-10 2.41347878e-09 -6.96833984e-10] [-5.18857463e-10 2.41347878e-09 6.96833984e-10] [ 5.18857463e-10 2.41347878e-09 -6.96833984e-10] [ 2.38477724e-09 -1.26986468e-09 -1.38917405e-09] [-2.38477724e-09 -1.26986468e-09 1.38917405e-09] [ 2.38477724e-09 -1.26986468e-09 -1.38917405e-09] [-2.38477724e-09 -1.26986468e-09 1.38917405e-09] [-2.38477724e-09 1.26986468e-09 1.38917405e-09] [ 2.38477724e-09 1.26986468e-09 -1.38917405e-09] [-2.38477724e-09 1.26986468e-09 1.38917405e-09] [ 2.38477724e-09 1.26986468e-09 -1.38917405e-09] [ 1.78921757e-10 9.67788440e-10 -3.54464938e-10] [-1.78921757e-10 9.67788440e-10 3.54464938e-10] [ 1.78921757e-10 9.67788440e-10 -3.54464938e-10] [-1.78921757e-10 9.67788440e-10 3.54464938e-10] [-1.78921757e-10 -9.67788440e-10 3.54464938e-10] [ 1.78921757e-10 -9.67788440e-10 -3.54464938e-10] [-1.78921757e-10 -9.67788440e-10 3.54464938e-10] [ 1.78921757e-10 -9.67788440e-10 -3.54464938e-10] [-4.03749421e-11 5.24262097e-10 -5.29577617e-10] [ 4.03749421e-11 5.24262097e-10 5.29577617e-10] [-4.03749421e-11 5.24262097e-10 -5.29577617e-10] [ 4.03749421e-11 5.24262097e-10 5.29577617e-10] [ 4.03749421e-11 -5.24262097e-10 5.29577617e-10] [-4.03749421e-11 -5.24262097e-10 -5.29577617e-10] [ 4.03749421e-11 -5.24262097e-10 5.29577617e-10] [-4.03749421e-11 -5.24262097e-10 -5.29577617e-10] [ 7.29466280e-10 -8.07952747e-10 -2.36427354e-09] [-7.29466280e-10 -8.07952747e-10 2.36427354e-09] [ 7.29466280e-10 -8.07952747e-10 -2.36427354e-09] [-7.29466280e-10 -8.07952747e-10 2.36427354e-09] [-7.29466280e-10 8.07952747e-10 2.36427354e-09] [ 7.29466280e-10 8.07952747e-10 -2.36427354e-09] [-7.29466280e-10 8.07952747e-10 2.36427354e-09] [ 7.29466280e-10 8.07952747e-10 -2.36427354e-09] [ 1.38317882e-09 -1.88116226e-09 -2.83910456e-09] [-1.38317882e-09 -1.88116226e-09 2.83910456e-09] [ 1.38317882e-09 -1.88116226e-09 -2.83910456e-09] [-1.38317882e-09 -1.88116226e-09 2.83910456e-09] [-1.38317882e-09 1.88116226e-09 2.83910456e-09] [ 1.38317882e-09 1.88116226e-09 -2.83910456e-09] [-1.38317882e-09 1.88116226e-09 2.83910456e-09] [ 1.38317882e-09 1.88116226e-09 -2.83910456e-09]] stress = [-9.20875755e-12 -1.83793528e-12 1.22871739e-11 -4.08729182e-33 -5.93515015e-12 -5.76856684e-33] energy per atom = -7.615528546379909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0