element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:36:29 -467.163372 0.557607 BFGS: 1 16:36:30 -467.278786 0.467960 BFGS: 2 16:36:30 -467.614787 0.325669 BFGS: 3 16:36:30 -467.659756 0.323579 BFGS: 4 16:36:30 -467.791849 0.306516 BFGS: 5 16:36:30 -467.841607 0.309447 BFGS: 6 16:36:30 -467.905073 0.312310 BFGS: 7 16:36:30 -467.930658 0.307582 BFGS: 8 16:36:30 -467.966631 0.293384 BFGS: 9 16:36:30 -467.990529 0.281540 BFGS: 10 16:36:30 -468.026628 0.264597 BFGS: 11 16:36:30 -468.059262 0.250953 BFGS: 12 16:36:30 -468.087983 0.239710 BFGS: 13 16:36:30 -468.111876 0.229698 BFGS: 14 16:36:30 -468.132101 0.221035 BFGS: 15 16:36:30 -468.156444 0.209894 BFGS: 16 16:36:30 -468.180863 0.197623 BFGS: 17 16:36:30 -468.204890 0.184733 BFGS: 18 16:36:31 -468.228275 0.173067 BFGS: 19 16:36:31 -468.250980 0.186150 BFGS: 20 16:36:31 -468.272988 0.190892 BFGS: 21 16:36:31 -468.294217 0.189020 BFGS: 22 16:36:31 -468.314565 0.181830 BFGS: 23 16:36:31 -468.333924 0.170307 BFGS: 24 16:36:31 -468.352182 0.155222 BFGS: 25 16:36:31 -468.369211 0.137239 BFGS: 26 16:36:31 -468.384927 0.116886 BFGS: 27 16:36:31 -468.399260 0.095969 BFGS: 28 16:36:32 -468.412156 0.093682 BFGS: 29 16:36:32 -468.423583 0.091218 BFGS: 30 16:36:32 -468.433544 0.087699 BFGS: 31 16:36:32 -468.442096 0.081624 BFGS: 32 16:36:33 -468.449423 0.069837 BFGS: 33 16:36:33 -468.454954 0.051969 BFGS: 34 16:36:33 -468.459596 0.049672 BFGS: 35 16:36:33 -468.463851 0.043035 BFGS: 36 16:36:33 -468.465755 0.033496 BFGS: 37 16:36:34 -468.467202 0.033774 BFGS: 38 16:36:34 -468.469035 0.039655 BFGS: 39 16:36:34 -468.471497 0.044231 BFGS: 40 16:36:34 -468.473799 0.041669 BFGS: 41 16:36:34 -468.475053 0.035152 BFGS: 42 16:36:35 -468.476160 0.026883 BFGS: 43 16:36:35 -468.477182 0.026956 BFGS: 44 16:36:35 -468.477998 0.024507 BFGS: 45 16:36:35 -468.478496 0.021702 BFGS: 46 16:36:35 -468.478881 0.019765 BFGS: 47 16:36:35 -468.479272 0.018919 BFGS: 48 16:36:36 -468.479614 0.019446 BFGS: 49 16:36:36 -468.479850 0.020611 BFGS: 50 16:36:36 -468.480041 0.021508 BFGS: 51 16:36:36 -468.480270 0.021852 BFGS: 52 16:36:36 -468.480530 0.021260 BFGS: 53 16:36:37 -468.480736 0.019968 BFGS: 54 16:36:37 -468.480853 0.019007 BFGS: 55 16:36:37 -468.480930 0.018779 BFGS: 56 16:36:37 -468.480999 0.019210 BFGS: 57 16:36:37 -468.481054 0.020046 BFGS: 58 16:36:37 -468.481099 0.020790 BFGS: 59 16:36:38 -468.481152 0.021277 BFGS: 60 16:36:38 -468.481242 0.021382 BFGS: 61 16:36:38 -468.481395 0.020623 BFGS: 62 16:36:38 -468.481610 0.018544 BFGS: 63 16:36:38 -468.481844 0.015525 BFGS: 64 16:36:38 -468.482059 0.012688 BFGS: 65 16:36:39 -468.482262 0.013127 BFGS: 66 16:36:39 -468.482479 0.013344 BFGS: 67 16:36:39 -468.482730 0.017537 BFGS: 68 16:36:39 -468.483050 0.022058 BFGS: 69 16:36:39 -468.483490 0.024017 BFGS: 70 16:36:39 -468.484041 0.021455 BFGS: 71 16:36:39 -468.484526 0.014243 BFGS: 72 16:36:39 -468.484781 0.008683 BFGS: 73 16:36:40 -468.484872 0.006778 BFGS: 74 16:36:40 -468.484915 0.006570 BFGS: 75 16:36:40 -468.484950 0.005292 BFGS: 76 16:36:40 -468.484973 0.003843 BFGS: 77 16:36:40 -468.484988 0.003526 BFGS: 78 16:36:40 -468.484997 0.002247 BFGS: 79 16:36:40 -468.485004 0.001585 BFGS: 80 16:36:40 -468.485008 0.001600 BFGS: 81 16:36:41 -468.485009 0.001273 BFGS: 82 16:36:41 -468.485010 0.000790 BFGS: 83 16:36:41 -468.485011 0.000360 BFGS: 84 16:36:41 -468.485011 0.000280 BFGS: 85 16:36:41 -468.485011 0.000138 BFGS: 86 16:36:41 -468.485011 0.000081 BFGS: 87 16:36:42 -468.485011 0.000051 BFGS: 88 16:36:42 -468.485011 0.000032 BFGS: 89 16:36:42 -468.485011 0.000017 BFGS: 90 16:36:42 -468.485011 0.000008 BFGS: 91 16:36:42 -468.485011 0.000004 BFGS: 92 16:36:42 -468.485011 0.000003 BFGS: 93 16:36:43 -468.485011 0.000002 BFGS: 94 16:36:43 -468.485011 0.000001 BFGS: 95 16:36:43 -468.485011 0.000000 BFGS: 96 16:36:43 -468.485011 0.000000 BFGS: 97 16:36:43 -468.485011 0.000000 BFGS: 98 16:36:43 -468.485011 0.000000 BFGS: 99 16:36:43 -468.485011 0.000000 BFGS: 100 16:36:43 -468.485011 0.000000 BFGS: 101 16:36:43 -468.485011 0.000000 BFGS: 102 16:36:43 -468.485011 0.000000 BFGS: 103 16:36:44 -468.485011 0.000000 BFGS: 104 16:36:44 -468.485011 0.000000 BFGS: 105 16:36:44 -468.485011 0.000000 Minimization converged after 105 steps. Maximum force component: 9.480302009569346e-09 eV/Angstrom Maximum stress component: 3.349078829073693e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.23800992e-33 0.00000000e+00 7.70113225e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.49550358e-33 1.88750181e-01 9.43428917e-01] [0.00000000e+00 8.11249819e-01 9.43428917e-01] [3.11249819e-01 5.00000000e-01 4.43428917e-01] [6.88750181e-01 5.00000000e-01 4.43428917e-01] [5.00000000e-01 6.88750181e-01 5.56571083e-01] [5.00000000e-01 3.11249819e-01 5.56571083e-01] [1.88750181e-01 3.15926228e-33 5.65710830e-02] [8.11249819e-01 0.00000000e+00 5.65710830e-02] [1.17694303e-33 1.29804306e-01 8.48834548e-01] [3.58652127e-33 8.70195694e-01 8.48834548e-01] [3.70195694e-01 5.00000000e-01 3.48834548e-01] [6.29804306e-01 5.00000000e-01 3.48834548e-01] [5.00000000e-01 6.29804306e-01 6.51165452e-01] [5.00000000e-01 3.70195694e-01 6.51165452e-01] [1.29804306e-01 0.00000000e+00 1.51165452e-01] [8.70195694e-01 0.00000000e+00 1.51165452e-01] [4.43890251e-33 3.79497932e-01 5.20919755e-01] [3.36673351e-33 6.20502068e-01 5.20919755e-01] [1.20502068e-01 5.00000000e-01 2.09197552e-02] [8.79497932e-01 5.00000000e-01 2.09197552e-02] [5.00000000e-01 8.79497932e-01 9.79080245e-01] [5.00000000e-01 1.20502068e-01 9.79080245e-01] [3.79497932e-01 0.00000000e+00 4.79080245e-01] [6.20502068e-01 0.00000000e+00 4.79080245e-01] [0.00000000e+00 2.38978466e-01 6.00488279e-01] [0.00000000e+00 7.61021534e-01 6.00488279e-01] [2.61021534e-01 5.00000000e-01 1.00488279e-01] [7.38978466e-01 5.00000000e-01 1.00488279e-01] [5.00000000e-01 7.38978466e-01 8.99511721e-01] [5.00000000e-01 2.61021534e-01 8.99511721e-01] [2.38978466e-01 2.28539818e-33 3.99511721e-01] [7.61021534e-01 0.00000000e+00 3.99511721e-01] [8.71645639e-33 3.77406268e-01 6.76369310e-01] [0.00000000e+00 6.22593732e-01 6.76369310e-01] [1.22593732e-01 5.00000000e-01 1.76369310e-01] [8.77406268e-01 5.00000000e-01 1.76369310e-01] [5.00000000e-01 8.77406268e-01 8.23630690e-01] [5.00000000e-01 1.22593732e-01 8.23630690e-01] [3.77406268e-01 2.45860731e-33 3.23630690e-01] [6.22593732e-01 0.00000000e+00 3.23630690e-01] [1.85173206e-01 3.13575549e-01 4.69330806e-01] [8.14826794e-01 6.86424451e-01 4.69330806e-01] [1.86424451e-01 6.85173206e-01 9.69330806e-01] [8.13575549e-01 3.14826794e-01 9.69330806e-01] [3.14826794e-01 8.13575549e-01 3.06691943e-02] [6.85173206e-01 1.86424451e-01 3.06691943e-02] [3.13575549e-01 1.85173206e-01 5.30669194e-01] [6.86424451e-01 8.14826794e-01 5.30669194e-01] [3.14826794e-01 1.86424451e-01 3.06691943e-02] [6.85173206e-01 8.13575549e-01 3.06691943e-02] [3.13575549e-01 8.14826794e-01 5.30669194e-01] [6.86424451e-01 1.85173206e-01 5.30669194e-01] [1.85173206e-01 6.86424451e-01 4.69330806e-01] [8.14826794e-01 3.13575549e-01 4.69330806e-01] [1.86424451e-01 3.14826794e-01 9.69330806e-01] [8.13575549e-01 6.85173206e-01 9.69330806e-01] [2.00779472e-01 1.22292160e-01 6.11828945e-01] [7.99220528e-01 8.77707840e-01 6.11828945e-01] [3.77707840e-01 7.00779472e-01 1.11828945e-01] [6.22292160e-01 2.99220528e-01 1.11828945e-01] [2.99220528e-01 6.22292160e-01 8.88171055e-01] [7.00779472e-01 3.77707840e-01 8.88171055e-01] [1.22292160e-01 2.00779472e-01 3.88171055e-01] [8.77707840e-01 7.99220528e-01 3.88171055e-01] [2.99220528e-01 3.77707840e-01 8.88171055e-01] [7.00779472e-01 6.22292160e-01 8.88171055e-01] [1.22292160e-01 7.99220528e-01 3.88171055e-01] [8.77707840e-01 2.00779472e-01 3.88171055e-01] [2.00779472e-01 8.77707840e-01 6.11828945e-01] [7.99220528e-01 1.22292160e-01 6.11828945e-01] [3.77707840e-01 2.99220528e-01 1.11828945e-01] [6.22292160e-01 7.00779472e-01 1.11828945e-01] [3.16366778e-01 2.43597855e-01 6.82780569e-01] [6.83633222e-01 7.56402145e-01 6.82780569e-01] [2.56402145e-01 8.16366778e-01 1.82780569e-01] [7.43597855e-01 1.83633222e-01 1.82780569e-01] [1.83633222e-01 7.43597855e-01 8.17219431e-01] [8.16366778e-01 2.56402145e-01 8.17219431e-01] [2.43597855e-01 3.16366778e-01 3.17219431e-01] [7.56402145e-01 6.83633222e-01 3.17219431e-01] [1.83633222e-01 2.56402145e-01 8.17219431e-01] [8.16366778e-01 7.43597855e-01 8.17219431e-01] [2.43597855e-01 6.83633222e-01 3.17219431e-01] [7.56402145e-01 3.16366778e-01 3.17219431e-01] [3.16366778e-01 7.56402145e-01 6.82780569e-01] [6.83633222e-01 2.43597855e-01 6.82780569e-01] [2.56402145e-01 1.83633222e-01 1.82780569e-01] [7.43597855e-01 8.16366778e-01 1.82780569e-01] [1.77944899e-01 3.83147898e-01 7.34749049e-01] [8.22055101e-01 6.16852102e-01 7.34749049e-01] [1.16852102e-01 6.77944899e-01 2.34749049e-01] [8.83147898e-01 3.22055101e-01 2.34749049e-01] [3.22055101e-01 8.83147898e-01 7.65250951e-01] [6.77944899e-01 1.16852102e-01 7.65250951e-01] [3.83147898e-01 1.77944899e-01 2.65250951e-01] [6.16852102e-01 8.22055101e-01 2.65250951e-01] [3.22055101e-01 1.16852102e-01 7.65250951e-01] [6.77944899e-01 8.83147898e-01 7.65250951e-01] [3.83147898e-01 8.22055101e-01 2.65250951e-01] [6.16852102e-01 1.77944899e-01 2.65250951e-01] [1.77944899e-01 6.16852102e-01 7.34749049e-01] [8.22055101e-01 3.83147898e-01 7.34749049e-01] [1.16852102e-01 3.22055101e-01 2.34749049e-01] [8.83147898e-01 6.77944899e-01 2.34749049e-01]] cellpar = Cell([[10.007191851430782, -2.014124895966258e-36, -1.438195196954752e-39], [-1.7469569993086302e-36, 10.007191851430791, -2.6324692120094966e-19], [-3.532292323460219e-38, -6.20751023779936e-19, 24.027887595667814]]) forces = [[ 8.59683592e-68 -4.93392651e-31 1.11062468e-31] [-8.62404772e-68 4.93392651e-31 7.40416452e-32] [ 3.76872805e-46 -2.14104088e-09 -2.11619377e-09] [-3.70650856e-46 2.14104088e-09 -2.11619377e-09] [ 2.14104088e-09 5.46710336e-29 -2.11619377e-09] [-2.14104088e-09 5.46710336e-29 -2.11619377e-09] [ 3.70650856e-46 -2.14104088e-09 2.11619377e-09] [-3.76872805e-46 2.14104088e-09 2.11619377e-09] [-2.14104088e-09 -5.49177300e-29 2.11619377e-09] [ 2.14104088e-09 -5.46710336e-29 2.11619377e-09] [ 7.40088977e-31 8.29472418e-09 2.78768058e-09] [ 7.40088977e-31 -8.29472418e-09 2.78768058e-09] [-8.29472418e-09 -7.20186311e-29 2.78768058e-09] [ 8.29472418e-09 -7.15252384e-29 2.78768058e-09] [-1.44391314e-45 8.29472418e-09 -2.78768058e-09] [-4.93392651e-31 -8.29472418e-09 -2.78768058e-09] [ 8.29472418e-09 7.20186311e-29 -2.78768058e-09] [-8.29472418e-09 7.25120237e-29 -2.78768058e-09] [ 2.46696326e-31 9.48030201e-09 -2.63303974e-09] [-1.23348163e-31 -9.48030201e-09 -2.63303974e-09] [-9.48030201e-09 6.80235458e-29 -2.63303974e-09] [ 9.48030201e-09 6.75301531e-29 -2.63303974e-09] [ 4.93392651e-31 9.48030201e-09 2.63303974e-09] [-4.93392651e-31 -9.48030201e-09 2.63303974e-09] [ 9.48030201e-09 -6.82702421e-29 2.63303974e-09] [-9.48030201e-09 -6.75301531e-29 2.63303974e-09] [ 1.85022244e-31 -6.58166376e-09 6.46362589e-09] [ 1.23348163e-31 6.58166376e-09 6.46362589e-09] [ 6.58166376e-09 -1.66985232e-28 6.46362589e-09] [-6.58166376e-09 -1.66985232e-28 6.46362589e-09] [ 1.15846409e-45 -6.58166376e-09 -6.46362589e-09] [-1.13945999e-45 6.58166376e-09 -6.46362589e-09] [-6.58166376e-09 1.67046906e-28 -6.46362589e-09] [ 6.58166376e-09 1.66769373e-28 -6.46362589e-09] [ 4.73757375e-47 -2.62850922e-10 -1.01342230e-09] [-4.43961133e-47 2.62850922e-10 -1.01342230e-09] [ 2.62850922e-10 2.62970054e-29 -1.01342230e-09] [-2.62850922e-10 2.61813665e-29 -1.01342230e-09] [ 4.43961133e-47 -2.62850922e-10 1.01342230e-09] [-4.73757375e-47 2.62850922e-10 1.01342230e-09] [-2.62850922e-10 -2.61967850e-29 1.01342230e-09] [ 2.62850922e-10 -2.60580184e-29 1.01342230e-09] [-4.69766774e-09 6.17499118e-09 -4.68092058e-09] [ 4.69766774e-09 -6.17499118e-09 -4.68092058e-09] [-6.17499118e-09 -4.69766774e-09 -4.68092058e-09] [ 6.17499118e-09 4.69766774e-09 -4.68092058e-09] [ 4.69766774e-09 6.17499118e-09 4.68092058e-09] [-4.69766774e-09 -6.17499118e-09 4.68092058e-09] [ 6.17499118e-09 -4.69766774e-09 4.68092058e-09] [-6.17499118e-09 4.69766774e-09 4.68092058e-09] [ 4.69766774e-09 -6.17499118e-09 4.68092058e-09] [-4.69766774e-09 6.17499118e-09 4.68092058e-09] [ 6.17499118e-09 4.69766774e-09 4.68092058e-09] [-6.17499118e-09 -4.69766774e-09 4.68092058e-09] [-4.69766774e-09 -6.17499118e-09 -4.68092058e-09] [ 4.69766774e-09 6.17499118e-09 -4.68092058e-09] [-6.17499118e-09 4.69766774e-09 -4.68092058e-09] [ 6.17499118e-09 -4.69766774e-09 -4.68092058e-09] [-2.13111041e-09 2.08279962e-09 2.68957407e-09] [ 2.13111041e-09 -2.08279962e-09 2.68957407e-09] [-2.08279962e-09 -2.13111041e-09 2.68957407e-09] [ 2.08279962e-09 2.13111041e-09 2.68957407e-09] [ 2.13111041e-09 2.08279962e-09 -2.68957407e-09] [-2.13111041e-09 -2.08279962e-09 -2.68957407e-09] [ 2.08279962e-09 -2.13111041e-09 -2.68957407e-09] [-2.08279962e-09 2.13111041e-09 -2.68957407e-09] [ 2.13111041e-09 -2.08279962e-09 -2.68957407e-09] [-2.13111041e-09 2.08279962e-09 -2.68957407e-09] [ 2.08279962e-09 2.13111041e-09 -2.68957407e-09] [-2.08279962e-09 -2.13111041e-09 -2.68957407e-09] [-2.13111041e-09 -2.08279962e-09 2.68957407e-09] [ 2.13111041e-09 2.08279962e-09 2.68957407e-09] [-2.08279962e-09 2.13111041e-09 2.68957407e-09] [ 2.08279962e-09 -2.13111041e-09 2.68957407e-09] [-1.72462222e-09 4.39556745e-09 -2.49570288e-09] [ 1.72462222e-09 -4.39556745e-09 -2.49570288e-09] [-4.39556745e-09 -1.72462222e-09 -2.49570288e-09] [ 4.39556745e-09 1.72462222e-09 -2.49570288e-09] [ 1.72462222e-09 4.39556745e-09 2.49570288e-09] [-1.72462222e-09 -4.39556745e-09 2.49570288e-09] [ 4.39556745e-09 -1.72462222e-09 2.49570288e-09] [-4.39556745e-09 1.72462222e-09 2.49570288e-09] [ 1.72462222e-09 -4.39556745e-09 2.49570288e-09] [-1.72462222e-09 4.39556745e-09 2.49570288e-09] [ 4.39556745e-09 1.72462222e-09 2.49570288e-09] [-4.39556745e-09 -1.72462222e-09 2.49570288e-09] [-1.72462222e-09 -4.39556745e-09 -2.49570288e-09] [ 1.72462222e-09 4.39556745e-09 -2.49570288e-09] [-4.39556745e-09 1.72462222e-09 -2.49570288e-09] [ 4.39556745e-09 -1.72462222e-09 -2.49570288e-09] [ 6.51197973e-10 -4.56775398e-09 -3.92304879e-09] [-6.51197973e-10 4.56775398e-09 -3.92304879e-09] [ 4.56775398e-09 6.51197973e-10 -3.92304879e-09] [-4.56775398e-09 -6.51197973e-10 -3.92304879e-09] [-6.51197973e-10 -4.56775398e-09 3.92304879e-09] [ 6.51197973e-10 4.56775398e-09 3.92304879e-09] [-4.56775398e-09 6.51197973e-10 3.92304879e-09] [ 4.56775398e-09 -6.51197973e-10 3.92304879e-09] [-6.51197973e-10 4.56775398e-09 3.92304879e-09] [ 6.51197973e-10 -4.56775398e-09 3.92304879e-09] [-4.56775398e-09 -6.51197973e-10 3.92304879e-09] [ 4.56775398e-09 6.51197973e-10 3.92304879e-09] [ 6.51197973e-10 4.56775398e-09 -3.92304879e-09] [-6.51197973e-10 -4.56775398e-09 -3.92304879e-09] [ 4.56775398e-09 -6.51197973e-10 -3.92304879e-09] [-4.56775398e-09 6.51197973e-10 -3.92304879e-09]] stress = [ 3.34907883e-11 3.34907883e-11 -3.31144878e-11 -1.04650185e-27 3.29884646e-49 4.38233203e-64] energy per atom = -4.419669914166802 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0