element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 17:24:18 -837.571104 3.206996 BFGS: 1 17:24:18 -839.898562 3.163316 BFGS: 2 17:24:19 -842.281941 0.899743 BFGS: 3 17:24:19 -842.826147 0.554765 BFGS: 4 17:24:19 -843.224978 0.518362 BFGS: 5 17:24:20 -843.426098 0.345963 BFGS: 6 17:24:20 -843.519940 0.216895 BFGS: 7 17:24:20 -843.571527 0.190722 BFGS: 8 17:24:21 -843.601296 0.129318 BFGS: 9 17:24:21 -843.611982 0.129741 BFGS: 10 17:24:21 -843.622906 0.135582 BFGS: 11 17:24:22 -843.642320 0.200358 BFGS: 12 17:24:22 -843.665474 0.184654 BFGS: 13 17:24:22 -843.681327 0.132132 BFGS: 14 17:24:22 -843.687524 0.127534 BFGS: 15 17:24:23 -843.690443 0.126933 BFGS: 16 17:24:23 -843.693190 0.125015 BFGS: 17 17:24:24 -843.695757 0.127451 BFGS: 18 17:24:24 -843.697651 0.126832 BFGS: 19 17:24:24 -843.700098 0.128664 BFGS: 20 17:24:25 -843.704736 0.126802 BFGS: 21 17:24:26 -843.711284 0.124371 BFGS: 22 17:24:26 -843.718029 0.119212 BFGS: 23 17:24:27 -843.724631 0.113552 BFGS: 24 17:24:28 -843.730635 0.107036 BFGS: 25 17:24:28 -843.736078 0.100580 BFGS: 26 17:24:29 -843.741464 0.094394 BFGS: 27 17:24:30 -843.747206 0.107597 BFGS: 28 17:24:30 -843.753420 0.120990 BFGS: 29 17:24:31 -843.760061 0.130893 BFGS: 30 17:24:32 -843.767043 0.137794 BFGS: 31 17:24:32 -843.774273 0.142073 BFGS: 32 17:24:33 -843.781664 0.144138 BFGS: 33 17:24:34 -843.789132 0.144287 BFGS: 34 17:24:34 -843.796602 0.142793 BFGS: 35 17:24:35 -843.804001 0.139873 BFGS: 36 17:24:36 -843.811262 0.135719 BFGS: 37 17:24:36 -843.818324 0.130496 BFGS: 38 17:24:37 -843.825132 0.124344 BFGS: 39 17:24:38 -843.831635 0.117386 BFGS: 40 17:24:39 -843.837790 0.109727 BFGS: 41 17:24:39 -843.843557 0.101457 BFGS: 42 17:24:40 -843.848902 0.092652 BFGS: 43 17:24:40 -843.853793 0.083375 BFGS: 44 17:24:41 -843.858205 0.073680 BFGS: 45 17:24:42 -843.862113 0.063609 BFGS: 46 17:24:42 -843.865497 0.053195 BFGS: 47 17:24:43 -843.868337 0.042463 BFGS: 48 17:24:44 -843.870617 0.032330 BFGS: 49 17:24:44 -843.872319 0.023667 BFGS: 50 17:24:45 -843.873432 0.016286 BFGS: 51 17:24:46 -843.873950 0.010012 BFGS: 52 17:24:47 -843.874066 0.009750 BFGS: 53 17:24:47 -843.874451 0.008585 BFGS: 54 17:24:48 -843.874593 0.006263 BFGS: 55 17:24:49 -843.874650 0.005047 BFGS: 56 17:24:50 -843.874676 0.005327 BFGS: 57 17:24:50 -843.874716 0.005395 BFGS: 58 17:24:51 -843.874748 0.005482 BFGS: 59 17:24:52 -843.874763 0.006065 BFGS: 60 17:24:53 -843.874768 0.006252 BFGS: 61 17:24:54 -843.874772 0.006244 BFGS: 62 17:24:54 -843.874776 0.006092 BFGS: 63 17:24:55 -843.874780 0.005843 BFGS: 64 17:24:56 -843.874785 0.005567 BFGS: 65 17:24:56 -843.874793 0.005491 BFGS: 66 17:24:57 -843.874810 0.005682 BFGS: 67 17:24:58 -843.874847 0.005703 BFGS: 68 17:24:58 -843.874922 0.005197 BFGS: 69 17:24:59 -843.875036 0.007064 BFGS: 70 17:25:00 -843.875157 0.007380 BFGS: 71 17:25:00 -843.875241 0.005812 BFGS: 72 17:25:01 -843.875290 0.003875 BFGS: 73 17:25:02 -843.875319 0.001856 BFGS: 74 17:25:03 -843.875331 0.000664 BFGS: 75 17:25:03 -843.875333 0.000301 BFGS: 76 17:25:04 -843.875334 0.000101 BFGS: 77 17:25:05 -843.875334 0.000049 BFGS: 78 17:25:06 -843.875334 0.000031 BFGS: 79 17:25:07 -843.875334 0.000009 BFGS: 80 17:25:07 -843.875334 0.000004 BFGS: 81 17:25:08 -843.875334 0.000002 BFGS: 82 17:25:09 -843.875334 0.000001 BFGS: 83 17:25:09 -843.875334 0.000000 BFGS: 84 17:25:10 -843.875334 0.000000 BFGS: 85 17:25:11 -843.875334 0.000000 Minimization converged after 85 steps. Maximum force component: 4.485218883798493e-09 eV/Angstrom Maximum stress component: 1.3649195669738644e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.69052618e-35 5.84944548e-01 8.62304665e-02] [6.86459141e-36 4.15055452e-01 8.62304665e-02] [0.00000000e+00 5.84944548e-01 9.13769534e-01] [0.00000000e+00 4.15055452e-01 9.13769534e-01] [5.00000000e-01 8.49445479e-02 5.86230466e-01] [5.00000000e-01 9.15055452e-01 5.86230466e-01] [5.00000000e-01 8.49445479e-02 4.13769534e-01] [5.00000000e-01 9.15055452e-01 4.13769534e-01] [7.91081179e-01 9.20879944e-01 1.94349764e-16] [2.08918821e-01 7.91200559e-02 1.94349764e-16] [2.08918821e-01 9.20879944e-01 1.94349764e-16] [7.91081179e-01 7.91200559e-02 1.94349764e-16] [2.91081179e-01 4.20879944e-01 5.00000000e-01] [7.08918821e-01 5.79120056e-01 5.00000000e-01] [7.08918821e-01 4.20879944e-01 5.00000000e-01] [2.91081179e-01 5.79120056e-01 5.00000000e-01] [9.53132332e-01 0.00000000e+00 4.15623260e-01] [4.68676684e-02 0.00000000e+00 4.15623260e-01] [4.68676684e-02 0.00000000e+00 5.84376740e-01] [9.53132332e-01 0.00000000e+00 5.84376740e-01] [4.53132332e-01 5.00000000e-01 9.15623260e-01] [5.46867668e-01 5.00000000e-01 9.15623260e-01] [5.46867668e-01 5.00000000e-01 8.43767400e-02] [4.53132332e-01 5.00000000e-01 8.43767400e-02] [3.44413087e-01 4.20083423e-01 7.55559234e-01] [6.55586913e-01 5.79916577e-01 7.55559234e-01] [6.55586913e-01 4.20083423e-01 2.44440766e-01] [3.44413087e-01 5.79916577e-01 2.44440766e-01] [8.44413087e-01 9.20083423e-01 2.55559234e-01] [1.55586913e-01 7.99165768e-02 2.55559234e-01] [1.55586913e-01 9.20083423e-01 7.44440766e-01] [8.44413087e-01 7.99165768e-02 7.44440766e-01] [6.55586913e-01 5.79916577e-01 2.44440766e-01] [3.44413087e-01 4.20083423e-01 2.44440766e-01] [3.44413087e-01 5.79916577e-01 7.55559234e-01] [6.55586913e-01 4.20083423e-01 7.55559234e-01] [1.55586913e-01 7.99165768e-02 7.44440766e-01] [8.44413087e-01 9.20083423e-01 7.44440766e-01] [8.44413087e-01 7.99165768e-02 2.55559234e-01] [1.55586913e-01 9.20083423e-01 2.55559234e-01] [4.14143305e-01 3.74077505e-01 8.38137899e-01] [5.85856695e-01 6.25922495e-01 8.38137899e-01] [5.85856695e-01 3.74077505e-01 1.61862101e-01] [4.14143305e-01 6.25922495e-01 1.61862101e-01] [9.14143305e-01 8.74077505e-01 3.38137899e-01] [8.58566953e-02 1.25922495e-01 3.38137899e-01] [8.58566953e-02 8.74077505e-01 6.61862101e-01] [9.14143305e-01 1.25922495e-01 6.61862101e-01] [5.85856695e-01 6.25922495e-01 1.61862101e-01] [4.14143305e-01 3.74077505e-01 1.61862101e-01] [4.14143305e-01 6.25922495e-01 8.38137899e-01] [5.85856695e-01 3.74077505e-01 8.38137899e-01] [8.58566953e-02 1.25922495e-01 6.61862101e-01] [9.14143305e-01 8.74077505e-01 6.61862101e-01] [9.14143305e-01 1.25922495e-01 3.38137899e-01] [8.58566953e-02 8.74077505e-01 3.38137899e-01] [3.18586098e-01 3.40538400e-01 6.28826819e-01] [6.81413902e-01 6.59461600e-01 6.28826819e-01] [6.81413902e-01 3.40538400e-01 3.71173181e-01] [3.18586098e-01 6.59461600e-01 3.71173181e-01] [8.18586098e-01 8.40538400e-01 1.28826819e-01] [1.81413902e-01 1.59461600e-01 1.28826819e-01] [1.81413902e-01 8.40538400e-01 8.71173181e-01] [8.18586098e-01 1.59461600e-01 8.71173181e-01] [6.81413902e-01 6.59461600e-01 3.71173181e-01] [3.18586098e-01 3.40538400e-01 3.71173181e-01] [3.18586098e-01 6.59461600e-01 6.28826819e-01] [6.81413902e-01 3.40538400e-01 6.28826819e-01] [1.81413902e-01 1.59461600e-01 8.71173181e-01] [8.18586098e-01 8.40538400e-01 8.71173181e-01] [8.18586098e-01 1.59461600e-01 1.28826819e-01] [1.81413902e-01 8.40538400e-01 1.28826819e-01] [4.56970754e-01 2.48930828e-01 7.84583370e-01] [5.43029246e-01 7.51069172e-01 7.84583370e-01] [5.43029246e-01 2.48930828e-01 2.15416630e-01] [4.56970754e-01 7.51069172e-01 2.15416630e-01] [9.56970754e-01 7.48930828e-01 2.84583370e-01] [4.30292457e-02 2.51069172e-01 2.84583370e-01] [4.30292457e-02 7.48930828e-01 7.15416630e-01] [9.56970754e-01 2.51069172e-01 7.15416630e-01] [5.43029246e-01 7.51069172e-01 2.15416630e-01] [4.56970754e-01 2.48930828e-01 2.15416630e-01] [4.56970754e-01 7.51069172e-01 7.84583370e-01] [5.43029246e-01 2.48930828e-01 7.84583370e-01] [4.30292457e-02 2.51069172e-01 7.15416630e-01] [9.56970754e-01 7.48930828e-01 7.15416630e-01] [9.56970754e-01 2.51069172e-01 2.84583370e-01] [4.30292457e-02 7.48930828e-01 2.84583370e-01] [3.63291429e-01 2.12117819e-01 5.79453402e-01] [6.36708571e-01 7.87882181e-01 5.79453402e-01] [6.36708571e-01 2.12117819e-01 4.20546598e-01] [3.63291429e-01 7.87882181e-01 4.20546598e-01] [8.63291429e-01 7.12117819e-01 7.94534018e-02] [1.36708571e-01 2.87882181e-01 7.94534018e-02] [1.36708571e-01 7.12117819e-01 9.20546598e-01] [8.63291429e-01 2.87882181e-01 9.20546598e-01] [6.36708571e-01 7.87882181e-01 4.20546598e-01] [3.63291429e-01 2.12117819e-01 4.20546598e-01] [3.63291429e-01 7.87882181e-01 5.79453402e-01] [6.36708571e-01 2.12117819e-01 5.79453402e-01] [1.36708571e-01 2.87882181e-01 9.20546598e-01] [8.63291429e-01 7.12117819e-01 9.20546598e-01] [8.63291429e-01 2.87882181e-01 7.94534018e-02] [1.36708571e-01 7.12117819e-01 7.94534018e-02] [4.32034659e-01 1.62902702e-01 6.58202045e-01] [5.67965341e-01 8.37097298e-01 6.58202045e-01] [5.67965341e-01 1.62902702e-01 3.41797955e-01] [4.32034659e-01 8.37097298e-01 3.41797955e-01] [9.32034659e-01 6.62902702e-01 1.58202045e-01] [6.79653405e-02 3.37097298e-01 1.58202045e-01] [6.79653405e-02 6.62902702e-01 8.41797955e-01] [9.32034659e-01 3.37097298e-01 8.41797955e-01] [5.67965341e-01 8.37097298e-01 3.41797955e-01] [4.32034659e-01 1.62902702e-01 3.41797955e-01] [4.32034659e-01 8.37097298e-01 6.58202045e-01] [5.67965341e-01 1.62902702e-01 6.58202045e-01] [6.79653405e-02 3.37097298e-01 8.41797955e-01] [9.32034659e-01 6.62902702e-01 8.41797955e-01] [9.32034659e-01 3.37097298e-01 1.58202045e-01] [6.79653405e-02 6.62902702e-01 1.58202045e-01]] cellpar = Cell([[16.988158119345734, 0.0, 0.0], [0.0, 9.185346908782064, -9.005039235434975e-34], [0.0, 2.2552596650060984e-31, 9.246949931975822]]) forces = [[ 0.00000000e+00 1.70843495e-09 2.42443825e-09] [ 0.00000000e+00 -1.70843495e-09 2.42443825e-09] [ 0.00000000e+00 1.70843495e-09 -2.42443825e-09] [ 0.00000000e+00 -1.70843495e-09 -2.42443825e-09] [ 0.00000000e+00 1.70843495e-09 2.42443825e-09] [ 0.00000000e+00 -1.70843495e-09 2.42443825e-09] [ 0.00000000e+00 1.70843495e-09 -2.42443825e-09] [ 0.00000000e+00 -1.70843495e-09 -2.42443825e-09] [-8.70603051e-11 -2.04372337e-09 2.27954915e-31] [ 8.70603051e-11 2.04372337e-09 7.97842204e-31] [ 8.70603051e-11 -2.04372337e-09 -1.13977458e-31] [-8.70603051e-11 2.04372337e-09 -2.00360523e-43] [-8.70603051e-11 -2.04372337e-09 2.00360523e-43] [ 8.70603051e-11 2.04372337e-09 9.11819662e-31] [ 8.70603051e-11 -2.04372337e-09 2.00360523e-43] [-8.70603051e-11 2.04372337e-09 -2.00360523e-43] [-2.23285056e-09 -2.50977610e-41 -1.02905108e-09] [ 2.23285056e-09 -2.50977610e-41 -1.02905108e-09] [ 2.23285056e-09 2.50977610e-41 1.02905108e-09] [-2.23285056e-09 2.50977610e-41 1.02905108e-09] [-2.23285056e-09 -2.50977610e-41 -1.02905108e-09] [ 2.23285056e-09 -2.50977610e-41 -1.02905108e-09] [ 2.23285056e-09 2.50977610e-41 1.02905108e-09] [-2.23285056e-09 2.50977610e-41 1.02905108e-09] [-2.22015464e-10 1.37904257e-09 1.35407724e-09] [ 2.22015464e-10 -1.37904257e-09 1.35407724e-09] [ 2.22015464e-10 1.37904257e-09 -1.35407724e-09] [-2.22015464e-10 -1.37904257e-09 -1.35407724e-09] [-2.22015464e-10 1.37904257e-09 1.35407724e-09] [ 2.22015464e-10 -1.37904257e-09 1.35407724e-09] [ 2.22015464e-10 1.37904257e-09 -1.35407724e-09] [-2.22015464e-10 -1.37904257e-09 -1.35407724e-09] [ 2.22015464e-10 -1.37904257e-09 -1.35407724e-09] [-2.22015464e-10 1.37904257e-09 -1.35407724e-09] [-2.22015464e-10 -1.37904257e-09 1.35407724e-09] [ 2.22015464e-10 1.37904257e-09 1.35407724e-09] [ 2.22015464e-10 -1.37904257e-09 -1.35407724e-09] [-2.22015464e-10 1.37904257e-09 -1.35407724e-09] [-2.22015464e-10 -1.37904257e-09 1.35407724e-09] [ 2.22015464e-10 1.37904257e-09 1.35407724e-09] [ 2.72364034e-10 -1.33513936e-09 -1.56678244e-09] [-2.72364034e-10 1.33513936e-09 -1.56678244e-09] [-2.72364034e-10 -1.33513936e-09 1.56678244e-09] [ 2.72364034e-10 1.33513936e-09 1.56678244e-09] [ 2.72364034e-10 -1.33513936e-09 -1.56678244e-09] [-2.72364034e-10 1.33513936e-09 -1.56678244e-09] [-2.72364034e-10 -1.33513936e-09 1.56678244e-09] [ 2.72364034e-10 1.33513936e-09 1.56678244e-09] [-2.72364034e-10 1.33513936e-09 1.56678244e-09] [ 2.72364034e-10 -1.33513936e-09 1.56678244e-09] [ 2.72364034e-10 1.33513936e-09 -1.56678244e-09] [-2.72364034e-10 -1.33513936e-09 -1.56678244e-09] [-2.72364034e-10 1.33513936e-09 1.56678244e-09] [ 2.72364034e-10 -1.33513936e-09 1.56678244e-09] [ 2.72364034e-10 1.33513936e-09 -1.56678244e-09] [-2.72364034e-10 -1.33513936e-09 -1.56678244e-09] [ 1.28693800e-09 -1.27632614e-09 -3.10822510e-10] [-1.28693800e-09 1.27632614e-09 -3.10822510e-10] [-1.28693800e-09 -1.27632614e-09 3.10822510e-10] [ 1.28693800e-09 1.27632614e-09 3.10822510e-10] [ 1.28693800e-09 -1.27632614e-09 -3.10822510e-10] [-1.28693800e-09 1.27632614e-09 -3.10822510e-10] [-1.28693800e-09 -1.27632614e-09 3.10822510e-10] [ 1.28693800e-09 1.27632614e-09 3.10822510e-10] [-1.28693800e-09 1.27632614e-09 3.10822510e-10] [ 1.28693800e-09 -1.27632614e-09 3.10822510e-10] [ 1.28693800e-09 1.27632614e-09 -3.10822510e-10] [-1.28693800e-09 -1.27632614e-09 -3.10822510e-10] [-1.28693800e-09 1.27632614e-09 3.10822510e-10] [ 1.28693800e-09 -1.27632614e-09 3.10822510e-10] [ 1.28693800e-09 1.27632614e-09 -3.10822510e-10] [-1.28693800e-09 -1.27632614e-09 -3.10822510e-10] [ 4.48521888e-09 -5.78366629e-10 5.68552476e-10] [-4.48521888e-09 5.78366629e-10 5.68552476e-10] [-4.48521888e-09 -5.78366629e-10 -5.68552476e-10] [ 4.48521888e-09 5.78366629e-10 -5.68552476e-10] [ 4.48521888e-09 -5.78366629e-10 5.68552476e-10] [-4.48521888e-09 5.78366629e-10 5.68552476e-10] [-4.48521888e-09 -5.78366629e-10 -5.68552476e-10] [ 4.48521888e-09 5.78366629e-10 -5.68552476e-10] [-4.48521888e-09 5.78366629e-10 -5.68552476e-10] [ 4.48521888e-09 -5.78366629e-10 -5.68552476e-10] [ 4.48521888e-09 5.78366629e-10 5.68552476e-10] [-4.48521888e-09 -5.78366629e-10 5.68552476e-10] [-4.48521888e-09 5.78366629e-10 -5.68552476e-10] [ 4.48521888e-09 -5.78366629e-10 -5.68552476e-10] [ 4.48521888e-09 5.78366629e-10 5.68552476e-10] [-4.48521888e-09 -5.78366629e-10 5.68552476e-10] [-2.25245352e-09 -1.53478645e-09 -2.14012353e-09] [ 2.25245352e-09 1.53478645e-09 -2.14012353e-09] [ 2.25245352e-09 -1.53478645e-09 2.14012353e-09] [-2.25245352e-09 1.53478645e-09 2.14012353e-09] [-2.25245352e-09 -1.53478645e-09 -2.14012353e-09] [ 2.25245352e-09 1.53478645e-09 -2.14012353e-09] [ 2.25245352e-09 -1.53478645e-09 2.14012353e-09] [-2.25245352e-09 1.53478645e-09 2.14012353e-09] [ 2.25245352e-09 1.53478645e-09 2.14012353e-09] [-2.25245352e-09 -1.53478645e-09 2.14012353e-09] [-2.25245352e-09 1.53478645e-09 -2.14012353e-09] [ 2.25245352e-09 -1.53478645e-09 -2.14012353e-09] [ 2.25245352e-09 1.53478645e-09 2.14012353e-09] [-2.25245352e-09 -1.53478645e-09 2.14012353e-09] [-2.25245352e-09 1.53478645e-09 -2.14012353e-09] [ 2.25245352e-09 -1.53478645e-09 -2.14012353e-09] [ 3.17330862e-09 2.16764529e-09 1.58963426e-09] [-3.17330862e-09 -2.16764529e-09 1.58963426e-09] [-3.17330862e-09 2.16764529e-09 -1.58963426e-09] [ 3.17330862e-09 -2.16764529e-09 -1.58963426e-09] [ 3.17330862e-09 2.16764529e-09 1.58963426e-09] [-3.17330862e-09 -2.16764529e-09 1.58963426e-09] [-3.17330862e-09 2.16764529e-09 -1.58963426e-09] [ 3.17330862e-09 -2.16764529e-09 -1.58963426e-09] [-3.17330862e-09 -2.16764529e-09 -1.58963426e-09] [ 3.17330862e-09 2.16764529e-09 -1.58963426e-09] [ 3.17330862e-09 -2.16764529e-09 1.58963426e-09] [-3.17330862e-09 2.16764529e-09 1.58963426e-09] [-3.17330862e-09 -2.16764529e-09 -1.58963426e-09] [ 3.17330862e-09 2.16764529e-09 -1.58963426e-09] [ 3.17330862e-09 -2.16764529e-09 1.58963426e-09] [-3.17330862e-09 2.16764529e-09 1.58963426e-09]] stress = [ 4.92841975e-11 -1.36491957e-10 -4.25431698e-11 2.27737408e-42 0.00000000e+00 0.00000000e+00] energy per atom = -7.032294446870156 ===============================================