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 16:55:52 -837.571104 3.2070 BFGS: 1 16:55:52 -839.898562 3.1633 BFGS: 2 16:55:52 -842.281941 0.8997 BFGS: 3 16:55:52 -842.826147 0.5548 BFGS: 4 16:55:52 -843.224978 0.5184 BFGS: 5 16:55:52 -843.426098 0.3460 BFGS: 6 16:55:52 -843.519940 0.2169 BFGS: 7 16:55:52 -843.571527 0.1907 BFGS: 8 16:55:52 -843.601296 0.1293 BFGS: 9 16:55:52 -843.611982 0.1297 BFGS: 10 16:55:52 -843.622906 0.1356 BFGS: 11 16:55:52 -843.642320 0.2004 BFGS: 12 16:55:52 -843.665474 0.1847 BFGS: 13 16:55:52 -843.681327 0.1321 BFGS: 14 16:55:52 -843.687524 0.1275 BFGS: 15 16:55:52 -843.690443 0.1269 BFGS: 16 16:55:52 -843.693190 0.1250 BFGS: 17 16:55:52 -843.695757 0.1275 BFGS: 18 16:55:52 -843.697651 0.1268 BFGS: 19 16:55:52 -843.700098 0.1287 BFGS: 20 16:55:53 -843.704736 0.1268 BFGS: 21 16:55:53 -843.711284 0.1244 BFGS: 22 16:55:53 -843.718029 0.1192 BFGS: 23 16:55:53 -843.724631 0.1136 BFGS: 24 16:55:53 -843.730635 0.1070 BFGS: 25 16:55:54 -843.736078 0.1006 BFGS: 26 16:55:54 -843.741464 0.0944 BFGS: 27 16:55:55 -843.747206 0.1076 BFGS: 28 16:55:55 -843.753420 0.1210 BFGS: 29 16:55:55 -843.760061 0.1309 BFGS: 30 16:55:56 -843.767043 0.1378 BFGS: 31 16:55:56 -843.774273 0.1421 BFGS: 32 16:55:57 -843.781664 0.1441 BFGS: 33 16:55:58 -843.789132 0.1443 BFGS: 34 16:55:58 -843.796602 0.1428 BFGS: 35 16:55:58 -843.804001 0.1399 BFGS: 36 16:55:58 -843.811262 0.1357 BFGS: 37 16:55:59 -843.818324 0.1305 BFGS: 38 16:55:59 -843.825132 0.1243 BFGS: 39 16:55:59 -843.831635 0.1174 BFGS: 40 16:55:59 -843.837790 0.1097 BFGS: 41 16:56:00 -843.843557 0.1015 BFGS: 42 16:56:00 -843.848902 0.0927 BFGS: 43 16:56:01 -843.853793 0.0834 BFGS: 44 16:56:01 -843.858205 0.0737 BFGS: 45 16:56:01 -843.862113 0.0636 BFGS: 46 16:56:02 -843.865497 0.0532 BFGS: 47 16:56:02 -843.868337 0.0425 BFGS: 48 16:56:03 -843.870617 0.0323 BFGS: 49 16:56:03 -843.872319 0.0237 BFGS: 50 16:56:04 -843.873432 0.0163 BFGS: 51 16:56:04 -843.873950 0.0100 BFGS: 52 16:56:04 -843.874066 0.0098 BFGS: 53 16:56:05 -843.874451 0.0086 BFGS: 54 16:56:05 -843.874593 0.0063 BFGS: 55 16:56:05 -843.874650 0.0050 BFGS: 56 16:56:05 -843.874676 0.0053 BFGS: 57 16:56:05 -843.874716 0.0054 BFGS: 58 16:56:05 -843.874748 0.0055 BFGS: 59 16:56:06 -843.874763 0.0061 BFGS: 60 16:56:06 -843.874768 0.0063 BFGS: 61 16:56:06 -843.874772 0.0062 BFGS: 62 16:56:06 -843.874776 0.0061 BFGS: 63 16:56:07 -843.874780 0.0058 BFGS: 64 16:56:07 -843.874785 0.0056 BFGS: 65 16:56:08 -843.874793 0.0055 BFGS: 66 16:56:08 -843.874810 0.0057 BFGS: 67 16:56:08 -843.874847 0.0057 BFGS: 68 16:56:09 -843.874922 0.0052 BFGS: 69 16:56:09 -843.875036 0.0071 BFGS: 70 16:56:09 -843.875157 0.0074 BFGS: 71 16:56:09 -843.875241 0.0058 BFGS: 72 16:56:10 -843.875290 0.0039 BFGS: 73 16:56:10 -843.875319 0.0019 BFGS: 74 16:56:10 -843.875331 0.0007 BFGS: 75 16:56:11 -843.875333 0.0003 BFGS: 76 16:56:11 -843.875334 0.0001 BFGS: 77 16:56:12 -843.875334 0.0000 BFGS: 78 16:56:12 -843.875334 0.0000 BFGS: 79 16:56:12 -843.875334 0.0000 BFGS: 80 16:56:13 -843.875334 0.0000 BFGS: 81 16:56:13 -843.875334 0.0000 BFGS: 82 16:56:13 -843.875334 0.0000 BFGS: 83 16:56:13 -843.875334 0.0000 BFGS: 84 16:56:14 -843.875334 0.0000 BFGS: 85 16:56:14 -843.875334 0.0000 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 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0