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: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 09:50:39 -431.852825 5.398120 BFGS: 1 09:50:39 -435.863594 4.099561 BFGS: 2 09:50:39 -437.616679 1.976030 BFGS: 3 09:50:39 -438.920998 1.118858 BFGS: 4 09:50:39 -439.753069 0.972854 BFGS: 5 09:50:39 -440.252605 0.875669 BFGS: 6 09:50:39 -440.507026 0.822897 BFGS: 7 09:50:40 -440.668120 0.795821 BFGS: 8 09:50:40 -440.824214 0.774667 BFGS: 9 09:50:40 -440.965423 0.755986 BFGS: 10 09:50:40 -441.093515 0.736699 BFGS: 11 09:50:40 -441.207621 0.715813 BFGS: 12 09:50:40 -441.307590 0.693383 BFGS: 13 09:50:40 -441.393988 0.669875 BFGS: 14 09:50:40 -441.468041 0.645814 BFGS: 15 09:50:41 -441.531641 0.621652 BFGS: 16 09:50:41 -441.587186 0.597731 BFGS: 17 09:50:41 -441.637239 0.574293 BFGS: 18 09:50:41 -441.684128 0.551474 BFGS: 19 09:50:42 -441.729645 0.529324 BFGS: 20 09:50:42 -441.774954 0.507822 BFGS: 21 09:50:42 -441.820674 0.486909 BFGS: 22 09:50:42 -441.867034 0.466510 BFGS: 23 09:50:42 -441.914019 0.446549 BFGS: 24 09:50:42 -441.961468 0.426955 BFGS: 25 09:50:42 -442.009150 0.407667 BFGS: 26 09:50:43 -442.056799 0.388636 BFGS: 27 09:50:43 -442.104143 0.369819 BFGS: 28 09:50:43 -442.150919 0.351185 BFGS: 29 09:50:43 -442.196877 0.332708 BFGS: 30 09:50:44 -442.241791 0.314368 BFGS: 31 09:50:44 -442.285454 0.296150 BFGS: 32 09:50:44 -442.327683 0.278043 BFGS: 33 09:50:44 -442.368315 0.260041 BFGS: 34 09:50:45 -442.407209 0.242138 BFGS: 35 09:50:45 -442.444239 0.230843 BFGS: 36 09:50:45 -442.479299 0.224742 BFGS: 37 09:50:45 -442.512295 0.217542 BFGS: 38 09:50:45 -442.543150 0.209248 BFGS: 39 09:50:46 -442.571797 0.199850 BFGS: 40 09:50:46 -442.598183 0.189319 BFGS: 41 09:50:46 -442.622264 0.177602 BFGS: 42 09:50:46 -442.644011 0.164614 BFGS: 43 09:50:47 -442.663411 0.150228 BFGS: 44 09:50:47 -442.680470 0.134247 BFGS: 45 09:50:47 -442.695227 0.116360 BFGS: 46 09:50:47 -442.707786 0.096031 BFGS: 47 09:50:47 -442.718404 0.094192 BFGS: 48 09:50:47 -442.727812 0.102683 BFGS: 49 09:50:48 -442.734233 0.102940 BFGS: 50 09:50:48 -442.743994 0.095612 BFGS: 51 09:50:48 -442.747644 0.087864 BFGS: 52 09:50:48 -442.749011 0.084125 BFGS: 53 09:50:48 -442.749916 0.083627 BFGS: 54 09:50:48 -442.751188 0.085678 BFGS: 55 09:50:48 -442.752177 0.089493 BFGS: 56 09:50:49 -442.752772 0.092398 BFGS: 57 09:50:49 -442.753253 0.093406 BFGS: 58 09:50:49 -442.754108 0.092619 BFGS: 59 09:50:49 -442.755709 0.087825 BFGS: 60 09:50:49 -442.758128 0.076977 BFGS: 61 09:50:49 -442.760426 0.065151 BFGS: 62 09:50:50 -442.762699 0.057465 BFGS: 63 09:50:50 -442.764914 0.057884 BFGS: 64 09:50:50 -442.767140 0.053563 BFGS: 65 09:50:50 -442.769477 0.045589 BFGS: 66 09:50:50 -442.771921 0.035287 BFGS: 67 09:50:50 -442.774296 0.029670 BFGS: 68 09:50:50 -442.775927 0.023896 BFGS: 69 09:50:50 -442.776555 0.019651 BFGS: 70 09:50:51 -442.777093 0.012719 BFGS: 71 09:50:51 -442.777384 0.006906 BFGS: 72 09:50:51 -442.777594 0.007220 BFGS: 73 09:50:51 -442.777664 0.006295 BFGS: 74 09:50:51 -442.777686 0.004434 BFGS: 75 09:50:51 -442.777701 0.002789 BFGS: 76 09:50:51 -442.777716 0.003245 BFGS: 77 09:50:51 -442.777723 0.002270 BFGS: 78 09:50:51 -442.777725 0.001037 BFGS: 79 09:50:51 -442.777726 0.000436 BFGS: 80 09:50:52 -442.777726 0.000301 BFGS: 81 09:50:52 -442.777726 0.000269 BFGS: 82 09:50:52 -442.777726 0.000172 BFGS: 83 09:50:52 -442.777726 0.000122 BFGS: 84 09:50:52 -442.777726 0.000108 BFGS: 85 09:50:52 -442.777726 0.000082 BFGS: 86 09:50:52 -442.777726 0.000057 BFGS: 87 09:50:52 -442.777726 0.000026 BFGS: 88 09:50:52 -442.777726 0.000021 BFGS: 89 09:50:53 -442.777726 0.000010 BFGS: 90 09:50:53 -442.777726 0.000004 BFGS: 91 09:50:53 -442.777726 0.000002 BFGS: 92 09:50:53 -442.777726 0.000001 BFGS: 93 09:50:53 -442.777726 0.000000 BFGS: 94 09:50:53 -442.777726 0.000000 BFGS: 95 09:50:53 -442.777726 0.000000 BFGS: 96 09:50:54 -442.777726 0.000000 BFGS: 97 09:50:54 -442.777726 0.000000 BFGS: 98 09:50:54 -442.777726 0.000000 BFGS: 99 09:50:54 -442.777726 0.000000 BFGS: 100 09:50:54 -442.777726 0.000000 BFGS: 101 09:50:54 -442.777726 0.000000 BFGS: 102 09:50:54 -442.777726 0.000000 BFGS: 103 09:50:54 -442.777726 0.000000 BFGS: 104 09:50:54 -442.777726 0.000000 Minimization converged after 104 steps. Maximum force component: 8.08721845765807e-09 eV/Angstrom Maximum stress component: 1.5993988002808872e-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 = [[9.68991597e-34 0.00000000e+00 6.14419939e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.01130721e-33 1.90300994e-01 9.47367319e-01] [0.00000000e+00 8.09699006e-01 9.47367319e-01] [3.09699006e-01 5.00000000e-01 4.47367319e-01] [6.90300994e-01 5.00000000e-01 4.47367319e-01] [5.00000000e-01 6.90300994e-01 5.52632681e-01] [5.00000000e-01 3.09699006e-01 5.52632681e-01] [1.90300994e-01 1.96421780e-33 5.26326805e-02] [8.09699006e-01 5.98530517e-33 5.26326805e-02] [1.13361050e-33 1.33219224e-01 8.52344463e-01] [3.77252111e-34 8.66780776e-01 8.52344463e-01] [3.66780776e-01 5.00000000e-01 3.52344463e-01] [6.33219224e-01 5.00000000e-01 3.52344463e-01] [5.00000000e-01 6.33219224e-01 6.47655537e-01] [5.00000000e-01 3.66780776e-01 6.47655537e-01] [1.33219224e-01 6.44856408e-33 1.47655537e-01] [8.66780776e-01 5.92971410e-34 1.47655537e-01] [0.00000000e+00 3.78359781e-01 5.21540796e-01] [4.22575589e-33 6.21640219e-01 5.21540796e-01] [1.21640219e-01 5.00000000e-01 2.15407960e-02] [8.78359781e-01 5.00000000e-01 2.15407960e-02] [5.00000000e-01 8.78359781e-01 9.78459204e-01] [5.00000000e-01 1.21640219e-01 9.78459204e-01] [3.78359781e-01 4.15079987e-33 4.78459204e-01] [6.21640219e-01 2.10504851e-32 4.78459204e-01] [0.00000000e+00 2.32343704e-01 5.99997944e-01] [1.19391346e-32 7.67656296e-01 5.99997944e-01] [2.67656296e-01 5.00000000e-01 9.99979441e-02] [7.32343704e-01 5.00000000e-01 9.99979441e-02] [5.00000000e-01 7.32343704e-01 9.00002056e-01] [5.00000000e-01 2.67656296e-01 9.00002056e-01] [2.32343704e-01 0.00000000e+00 4.00002056e-01] [7.67656296e-01 3.26134276e-33 4.00002056e-01] [0.00000000e+00 3.68680262e-01 6.75103400e-01] [0.00000000e+00 6.31319738e-01 6.75103400e-01] [1.31319738e-01 5.00000000e-01 1.75103400e-01] [8.68680262e-01 5.00000000e-01 1.75103400e-01] [5.00000000e-01 8.68680262e-01 8.24896600e-01] [5.00000000e-01 1.31319738e-01 8.24896600e-01] [3.68680262e-01 0.00000000e+00 3.24896600e-01] [6.31319738e-01 1.77891423e-33 3.24896600e-01] [1.85262607e-01 3.16691898e-01 4.71611126e-01] [8.14737393e-01 6.83308102e-01 4.71611126e-01] [1.83308102e-01 6.85262607e-01 9.71611126e-01] [8.16691898e-01 3.14737393e-01 9.71611126e-01] [3.14737393e-01 8.16691898e-01 2.83888739e-02] [6.85262607e-01 1.83308102e-01 2.83888739e-02] [3.16691898e-01 1.85262607e-01 5.28388874e-01] [6.83308102e-01 8.14737393e-01 5.28388874e-01] [3.14737393e-01 1.83308102e-01 2.83888739e-02] [6.85262607e-01 8.16691898e-01 2.83888739e-02] [3.16691898e-01 8.14737393e-01 5.28388874e-01] [6.83308102e-01 1.85262607e-01 5.28388874e-01] [1.85262607e-01 6.83308102e-01 4.71611126e-01] [8.14737393e-01 3.16691898e-01 4.71611126e-01] [1.83308102e-01 3.14737393e-01 9.71611126e-01] [8.16691898e-01 6.85262607e-01 9.71611126e-01] [2.04838571e-01 1.21325580e-01 6.08647722e-01] [7.95161429e-01 8.78674420e-01 6.08647722e-01] [3.78674420e-01 7.04838571e-01 1.08647722e-01] [6.21325580e-01 2.95161429e-01 1.08647722e-01] [2.95161429e-01 6.21325580e-01 8.91352278e-01] [7.04838571e-01 3.78674420e-01 8.91352278e-01] [1.21325580e-01 2.04838571e-01 3.91352278e-01] [8.78674420e-01 7.95161429e-01 3.91352278e-01] [2.95161429e-01 3.78674420e-01 8.91352278e-01] [7.04838571e-01 6.21325580e-01 8.91352278e-01] [1.21325580e-01 7.95161429e-01 3.91352278e-01] [8.78674420e-01 2.04838571e-01 3.91352278e-01] [2.04838571e-01 8.78674420e-01 6.08647722e-01] [7.95161429e-01 1.21325580e-01 6.08647722e-01] [3.78674420e-01 2.95161429e-01 1.08647722e-01] [6.21325580e-01 7.04838571e-01 1.08647722e-01] [3.21655695e-01 2.36986800e-01 6.81105375e-01] [6.78344305e-01 7.63013200e-01 6.81105375e-01] [2.63013200e-01 8.21655695e-01 1.81105375e-01] [7.36986800e-01 1.78344305e-01 1.81105375e-01] [1.78344305e-01 7.36986800e-01 8.18894625e-01] [8.21655695e-01 2.63013200e-01 8.18894625e-01] [2.36986800e-01 3.21655695e-01 3.18894625e-01] [7.63013200e-01 6.78344305e-01 3.18894625e-01] [1.78344305e-01 2.63013200e-01 8.18894625e-01] [8.21655695e-01 7.36986800e-01 8.18894625e-01] [2.36986800e-01 6.78344305e-01 3.18894625e-01] [7.63013200e-01 3.21655695e-01 3.18894625e-01] [3.21655695e-01 7.63013200e-01 6.81105375e-01] [6.78344305e-01 2.36986800e-01 6.81105375e-01] [2.63013200e-01 1.78344305e-01 1.81105375e-01] [7.36986800e-01 8.21655695e-01 1.81105375e-01] [1.79809244e-01 3.84467601e-01 7.29133923e-01] [8.20190756e-01 6.15532399e-01 7.29133923e-01] [1.15532399e-01 6.79809244e-01 2.29133923e-01] [8.84467601e-01 3.20190756e-01 2.29133923e-01] [3.20190756e-01 8.84467601e-01 7.70866077e-01] [6.79809244e-01 1.15532399e-01 7.70866077e-01] [3.84467601e-01 1.79809244e-01 2.70866077e-01] [6.15532399e-01 8.20190756e-01 2.70866077e-01] [3.20190756e-01 1.15532399e-01 7.70866077e-01] [6.79809244e-01 8.84467601e-01 7.70866077e-01] [3.84467601e-01 8.20190756e-01 2.70866077e-01] [6.15532399e-01 1.79809244e-01 2.70866077e-01] [1.79809244e-01 6.15532399e-01 7.29133923e-01] [8.20190756e-01 3.84467601e-01 7.29133923e-01] [1.15532399e-01 3.20190756e-01 2.29133923e-01] [8.84467601e-01 6.79809244e-01 2.29133923e-01]] cellpar = Cell([[10.39337768623825, 2.0220323210915432e-36, -1.8729597459912804e-39], [-9.516964048803512e-37, 10.39337768623824, -1.2929794935412053e-17], [5.990493060580607e-37, -3.1063008155010346e-17, 24.314975556708635]]) forces = [[-2.36283289e-67 1.22521964e-47 -9.59056681e-30] [ 1.18141644e-67 -6.12609818e-48 4.79528341e-30] [ 2.56216542e-31 -4.71835402e-09 -2.89663423e-09] [-2.56216542e-31 4.71835402e-09 -2.89663423e-09] [ 4.71835402e-09 3.70065301e-27 -2.89663423e-09] [-4.71835402e-09 3.70078112e-27 -2.89663423e-09] [ 5.03412769e-46 -4.71835402e-09 2.89663423e-09] [-3.60683715e-46 4.71835402e-09 2.89663423e-09] [-4.71835402e-09 -3.70052490e-27 2.89663423e-09] [ 4.71835402e-09 -3.70039680e-27 2.89663423e-09] [ 7.42492996e-46 -8.08721846e-09 7.97986195e-11] [-7.38560991e-46 8.08721846e-09 7.97986195e-11] [ 8.08721846e-09 -1.01880740e-28 7.97986195e-11] [-8.08721846e-09 -1.01944794e-28 7.97986195e-11] [-1.28108271e-31 -8.08721846e-09 -7.97986195e-11] [ 1.28108271e-31 8.08721846e-09 -7.97986195e-11] [-8.08721846e-09 1.01944794e-28 -7.97986195e-11] [ 8.08721846e-09 1.01816685e-28 -7.97986195e-11] [ 2.66795158e-46 -2.59878315e-09 1.17022456e-09] [-2.09133392e-46 2.59878315e-09 1.17022456e-09] [ 2.59878315e-09 -1.49550448e-27 1.17022456e-09] [-2.59878315e-09 -1.49550448e-27 1.17022456e-09] [ 2.09133392e-46 -2.59878315e-09 -1.17022456e-09] [-2.56216542e-31 2.59878315e-09 -1.17022456e-09] [-2.59878315e-09 1.49512015e-27 -1.17022456e-09] [ 2.59878315e-09 1.49486393e-27 -1.17022456e-09] [ 3.56366654e-46 -3.80729091e-09 3.14252409e-10] [-3.40882149e-46 3.80729091e-09 3.14252409e-10] [ 3.80729091e-09 -4.01209338e-28 3.14252409e-10] [-3.80729091e-09 -4.01465555e-28 3.14252409e-10] [ 3.40882149e-46 -3.80729091e-09 -3.14252409e-10] [-3.56366654e-46 3.80729091e-09 -3.14252409e-10] [-3.80729091e-09 4.01465555e-28 -3.14252409e-10] [ 3.80729091e-09 4.01209338e-28 -3.14252409e-10] [-5.12433083e-31 6.24222785e-10 -1.37477642e-10] [ 2.56216542e-31 -6.24222785e-10 -1.37477642e-10] [-6.24222785e-10 1.74734474e-28 -1.37477642e-10] [ 6.24222785e-10 1.76463936e-28 -1.37477642e-10] [ 5.12433083e-31 6.24222785e-10 1.37477642e-10] [ 5.12433083e-31 -6.24222785e-10 1.37477642e-10] [ 6.24222785e-10 -1.75631232e-28 1.37477642e-10] [-6.24222785e-10 -1.75631232e-28 1.37477642e-10] [-1.03622346e-10 -1.67385063e-09 -1.75193276e-09] [ 1.03622346e-10 1.67385063e-09 -1.75193276e-09] [ 1.67385063e-09 -1.03622346e-10 -1.75193276e-09] [-1.67385063e-09 1.03622346e-10 -1.75193276e-09] [ 1.03622346e-10 -1.67385063e-09 1.75193276e-09] [-1.03622346e-10 1.67385063e-09 1.75193276e-09] [-1.67385063e-09 -1.03622346e-10 1.75193276e-09] [ 1.67385063e-09 1.03622346e-10 1.75193276e-09] [ 1.03622346e-10 1.67385063e-09 1.75193276e-09] [-1.03622346e-10 -1.67385063e-09 1.75193276e-09] [-1.67385063e-09 1.03622346e-10 1.75193276e-09] [ 1.67385063e-09 -1.03622346e-10 1.75193276e-09] [-1.03622346e-10 1.67385063e-09 -1.75193276e-09] [ 1.03622346e-10 -1.67385063e-09 -1.75193276e-09] [ 1.67385063e-09 1.03622346e-10 -1.75193276e-09] [-1.67385063e-09 -1.03622346e-10 -1.75193276e-09] [-3.51073550e-09 -3.04658380e-09 -9.39822243e-10] [ 3.51073550e-09 3.04658380e-09 -9.39822243e-10] [ 3.04658380e-09 -3.51073550e-09 -9.39822243e-10] [-3.04658380e-09 3.51073550e-09 -9.39822243e-10] [ 3.51073550e-09 -3.04658380e-09 9.39822243e-10] [-3.51073550e-09 3.04658380e-09 9.39822243e-10] [-3.04658380e-09 -3.51073550e-09 9.39822243e-10] [ 3.04658380e-09 3.51073550e-09 9.39822243e-10] [ 3.51073550e-09 3.04658380e-09 9.39822243e-10] [-3.51073550e-09 -3.04658380e-09 9.39822243e-10] [-3.04658380e-09 3.51073550e-09 9.39822243e-10] [ 3.04658380e-09 -3.51073550e-09 9.39822243e-10] [-3.51073550e-09 3.04658380e-09 -9.39822243e-10] [ 3.51073550e-09 -3.04658380e-09 -9.39822243e-10] [ 3.04658380e-09 3.51073550e-09 -9.39822243e-10] [-3.04658380e-09 -3.51073550e-09 -9.39822243e-10] [ 1.65816742e-09 -2.00611358e-10 -2.23974103e-09] [-1.65816742e-09 2.00611358e-10 -2.23974103e-09] [ 2.00611358e-10 1.65816742e-09 -2.23974103e-09] [-2.00611358e-10 -1.65816742e-09 -2.23974103e-09] [-1.65816742e-09 -2.00611358e-10 2.23974103e-09] [ 1.65816742e-09 2.00611358e-10 2.23974103e-09] [-2.00611358e-10 1.65816742e-09 2.23974103e-09] [ 2.00611358e-10 -1.65816742e-09 2.23974103e-09] [-1.65816742e-09 2.00611358e-10 2.23974103e-09] [ 1.65816742e-09 -2.00611358e-10 2.23974103e-09] [-2.00611358e-10 -1.65816742e-09 2.23974103e-09] [ 2.00611358e-10 1.65816742e-09 2.23974103e-09] [ 1.65816742e-09 2.00611358e-10 -2.23974103e-09] [-1.65816742e-09 -2.00611358e-10 -2.23974103e-09] [ 2.00611358e-10 -1.65816742e-09 -2.23974103e-09] [-2.00611358e-10 1.65816742e-09 -2.23974103e-09] [ 1.75374282e-09 9.60605710e-11 2.59162819e-10] [-1.75374282e-09 -9.60605710e-11 2.59162819e-10] [-9.60605710e-11 1.75374282e-09 2.59162819e-10] [ 9.60605710e-11 -1.75374282e-09 2.59162819e-10] [-1.75374282e-09 9.60605710e-11 -2.59162819e-10] [ 1.75374282e-09 -9.60605710e-11 -2.59162819e-10] [ 9.60605710e-11 1.75374282e-09 -2.59162819e-10] [-9.60605710e-11 -1.75374282e-09 -2.59162819e-10] [-1.75374282e-09 -9.60605710e-11 -2.59162819e-10] [ 1.75374282e-09 9.60605710e-11 -2.59162819e-10] [ 9.60605710e-11 -1.75374282e-09 -2.59162819e-10] [-9.60605710e-11 1.75374282e-09 -2.59162819e-10] [ 1.75374282e-09 -9.60605710e-11 2.59162819e-10] [-1.75374282e-09 9.60605710e-11 2.59162819e-10] [-9.60605710e-11 -1.75374282e-09 2.59162819e-10] [ 9.60605710e-11 1.75374282e-09 2.59162819e-10]] stress = [ 1.53821445e-11 1.53821445e-11 1.59939880e-11 -5.26872397e-29 7.80386765e-34 5.72287053e-50] energy per atom = -4.177148361616744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0