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 17:36:01 -431.852825 5.398120 BFGS: 1 17:36:01 -435.863594 4.099561 BFGS: 2 17:36:02 -437.616679 1.976030 BFGS: 3 17:36:02 -438.920998 1.118858 BFGS: 4 17:36:03 -439.753069 0.972854 BFGS: 5 17:36:04 -440.252605 0.875669 BFGS: 6 17:36:04 -440.507026 0.822897 BFGS: 7 17:36:05 -440.668120 0.795821 BFGS: 8 17:36:05 -440.824214 0.774667 BFGS: 9 17:36:06 -440.965423 0.755986 BFGS: 10 17:36:06 -441.093515 0.736699 BFGS: 11 17:36:06 -441.207621 0.715813 BFGS: 12 17:36:07 -441.307590 0.693383 BFGS: 13 17:36:07 -441.393988 0.669875 BFGS: 14 17:36:07 -441.468041 0.645814 BFGS: 15 17:36:08 -441.531641 0.621652 BFGS: 16 17:36:09 -441.587186 0.597731 BFGS: 17 17:36:09 -441.637239 0.574293 BFGS: 18 17:36:09 -441.684128 0.551474 BFGS: 19 17:36:10 -441.729645 0.529324 BFGS: 20 17:36:10 -441.774954 0.507822 BFGS: 21 17:36:11 -441.820674 0.486909 BFGS: 22 17:36:11 -441.867034 0.466510 BFGS: 23 17:36:12 -441.914019 0.446549 BFGS: 24 17:36:13 -441.961468 0.426955 BFGS: 25 17:36:13 -442.009150 0.407667 BFGS: 26 17:36:13 -442.056799 0.388636 BFGS: 27 17:36:14 -442.104143 0.369819 BFGS: 28 17:36:14 -442.150919 0.351185 BFGS: 29 17:36:14 -442.196877 0.332708 BFGS: 30 17:36:14 -442.241791 0.314368 BFGS: 31 17:36:14 -442.285454 0.296150 BFGS: 32 17:36:15 -442.327683 0.278043 BFGS: 33 17:36:15 -442.368315 0.260041 BFGS: 34 17:36:15 -442.407209 0.242138 BFGS: 35 17:36:16 -442.444239 0.230843 BFGS: 36 17:36:17 -442.479299 0.224742 BFGS: 37 17:36:17 -442.512295 0.217542 BFGS: 38 17:36:18 -442.543150 0.209248 BFGS: 39 17:36:19 -442.571797 0.199850 BFGS: 40 17:36:19 -442.598183 0.189319 BFGS: 41 17:36:20 -442.622264 0.177602 BFGS: 42 17:36:20 -442.644011 0.164614 BFGS: 43 17:36:20 -442.663411 0.150228 BFGS: 44 17:36:20 -442.680470 0.134247 BFGS: 45 17:36:21 -442.695227 0.116360 BFGS: 46 17:36:21 -442.707786 0.096031 BFGS: 47 17:36:22 -442.718404 0.094192 BFGS: 48 17:36:22 -442.727812 0.102683 BFGS: 49 17:36:23 -442.734233 0.102940 BFGS: 50 17:36:23 -442.743994 0.095612 BFGS: 51 17:36:23 -442.747644 0.087864 BFGS: 52 17:36:24 -442.749011 0.084125 BFGS: 53 17:36:24 -442.749916 0.083627 BFGS: 54 17:36:25 -442.751188 0.085678 BFGS: 55 17:36:26 -442.752177 0.089493 BFGS: 56 17:36:26 -442.752772 0.092398 BFGS: 57 17:36:27 -442.753253 0.093406 BFGS: 58 17:36:27 -442.754108 0.092619 BFGS: 59 17:36:28 -442.755709 0.087825 BFGS: 60 17:36:28 -442.758128 0.076977 BFGS: 61 17:36:28 -442.760426 0.065151 BFGS: 62 17:36:29 -442.762699 0.057465 BFGS: 63 17:36:29 -442.764914 0.057884 BFGS: 64 17:36:30 -442.767140 0.053563 BFGS: 65 17:36:30 -442.769477 0.045589 BFGS: 66 17:36:31 -442.771921 0.035287 BFGS: 67 17:36:31 -442.774296 0.029670 BFGS: 68 17:36:31 -442.775927 0.023896 BFGS: 69 17:36:32 -442.776555 0.019651 BFGS: 70 17:36:32 -442.777093 0.012719 BFGS: 71 17:36:33 -442.777384 0.006906 BFGS: 72 17:36:33 -442.777594 0.007220 BFGS: 73 17:36:33 -442.777664 0.006295 BFGS: 74 17:36:34 -442.777686 0.004434 BFGS: 75 17:36:34 -442.777701 0.002789 BFGS: 76 17:36:35 -442.777716 0.003245 BFGS: 77 17:36:35 -442.777723 0.002270 BFGS: 78 17:36:36 -442.777725 0.001037 BFGS: 79 17:36:37 -442.777726 0.000436 BFGS: 80 17:36:37 -442.777726 0.000301 BFGS: 81 17:36:38 -442.777726 0.000269 BFGS: 82 17:36:39 -442.777726 0.000172 BFGS: 83 17:36:39 -442.777726 0.000122 BFGS: 84 17:36:40 -442.777726 0.000108 BFGS: 85 17:36:40 -442.777726 0.000082 BFGS: 86 17:36:40 -442.777726 0.000057 BFGS: 87 17:36:41 -442.777726 0.000026 BFGS: 88 17:36:41 -442.777726 0.000021 BFGS: 89 17:36:41 -442.777726 0.000010 BFGS: 90 17:36:42 -442.777726 0.000004 BFGS: 91 17:36:42 -442.777726 0.000002 BFGS: 92 17:36:42 -442.777726 0.000001 BFGS: 93 17:36:43 -442.777726 0.000000 BFGS: 94 17:36:43 -442.777726 0.000000 BFGS: 95 17:36:44 -442.777726 0.000000 BFGS: 96 17:36:44 -442.777726 0.000000 BFGS: 97 17:36:44 -442.777726 0.000000 BFGS: 98 17:36:45 -442.777726 0.000000 BFGS: 99 17:36:45 -442.777726 0.000000 BFGS: 100 17:36:46 -442.777726 0.000000 BFGS: 101 17:36:46 -442.777726 0.000000 BFGS: 102 17:36:46 -442.777726 0.000000 BFGS: 103 17:36:47 -442.777726 0.000000 BFGS: 104 17:36:47 -442.777726 0.000000 Minimization converged after 104 steps. Maximum force component: 8.087224366133633e-09 eV/Angstrom Maximum stress component: 1.5994324802976522e-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 = [[0.00000000e+00 0.00000000e+00 2.28517682e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90300994e-01 9.47367319e-01] [3.06835343e-33 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 0.00000000e+00 5.26326805e-02] [8.09699006e-01 0.00000000e+00 5.26326805e-02] [5.01518851e-34 1.33219224e-01 8.52344463e-01] [0.00000000e+00 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 3.81725345e-33 1.47655537e-01] [8.66780776e-01 8.52396402e-34 1.47655537e-01] [0.00000000e+00 3.78359781e-01 5.21540796e-01] [0.00000000e+00 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 0.00000000e+00 4.78459204e-01] [2.77568261e-33 2.32343704e-01 5.99997944e-01] [0.00000000e+00 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 1.06734854e-32 4.00002056e-01] [1.60699917e-32 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 4.89201413e-33 3.24896600e-01] [6.31319738e-01 0.00000000e+00 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, 2.3646310289661252e-36, -9.949084654694071e-37], [8.700050222352088e-37, 10.393377686238242, 6.7320222010097814e-18], [5.700821402111441e-38, 1.6159894594163578e-17, 24.314975556708635]]) forces = [[ 1.02486617e-30 -5.12433083e-31 -3.31914320e-49] [-5.12433083e-31 1.28108271e-30 1.19882085e-30] [-4.01753414e-46 -4.71835105e-09 -2.89665926e-09] [-5.12433083e-31 4.71835105e-09 -2.89665926e-09] [ 4.71835105e-09 -1.92513902e-27 -2.89665926e-09] [-4.71835105e-09 -1.92565146e-27 -2.89665926e-09] [ 2.56216542e-31 -4.71835105e-09 2.89665926e-09] [ 4.01753414e-46 4.71835105e-09 2.89665926e-09] [-4.71835105e-09 1.92667632e-27 2.89665926e-09] [ 4.71835105e-09 1.92513902e-27 2.89665926e-09] [-6.76775306e-46 -8.08722437e-09 7.97950650e-11] [ 6.77149477e-46 8.08722437e-09 7.97950650e-11] [ 8.08722437e-09 5.29042230e-29 7.97950650e-11] [-8.08722437e-09 5.32244937e-29 7.97950650e-11] [-6.77149477e-46 -8.08722437e-09 -7.97950650e-11] [ 6.76775306e-46 8.08722437e-09 -7.97950650e-11] [-8.08722437e-09 -5.31284125e-29 -7.97950650e-11] [ 8.08722437e-09 -5.31924667e-29 -7.97950650e-11] [ 6.40541354e-31 -2.59877573e-09 1.17019068e-09] [-7.04595489e-31 2.59877573e-09 1.17019068e-09] [ 2.59877573e-09 7.77844624e-28 1.17019068e-09] [-2.59877573e-09 7.78100841e-28 1.17019068e-09] [-5.12433083e-31 -2.59877573e-09 -1.17019068e-09] [ 5.12433083e-31 2.59877573e-09 -1.17019068e-09] [-2.59877573e-09 -7.77716516e-28 -1.17019068e-09] [ 2.59877573e-09 -7.77716516e-28 -1.17019068e-09] [-3.17962110e-46 -3.80728690e-09 3.14281599e-10] [-1.02486617e-30 3.80728690e-09 3.14281599e-10] [ 3.80728690e-09 2.08016919e-28 3.14281599e-10] [-3.80728690e-09 2.08391235e-28 3.14281599e-10] [ 7.68649625e-31 -3.80728690e-09 -3.14281599e-10] [ 2.56216542e-31 3.80728690e-09 -3.14281599e-10] [-3.80728690e-09 -2.08873643e-28 -3.14281599e-10] [ 3.80728690e-09 -2.09642292e-28 -3.14281599e-10] [-2.43405714e-30 6.24225491e-10 -1.37486786e-10] [ 1.28108271e-31 -6.24225491e-10 -1.37486786e-10] [-6.24225491e-10 -9.34243653e-29 -1.37486786e-10] [ 6.24225491e-10 -9.13746330e-29 -1.37486786e-10] [ 5.25747846e-47 6.24225491e-10 1.37486786e-10] [-2.04973233e-30 -6.24225491e-10 1.37486786e-10] [ 6.24225491e-10 9.23994991e-29 1.37486786e-10] [-6.24225491e-10 9.23994991e-29 1.37486786e-10] [-1.03646120e-10 -1.67384002e-09 -1.75193789e-09] [ 1.03646120e-10 1.67384002e-09 -1.75193789e-09] [ 1.67384002e-09 -1.03646120e-10 -1.75193789e-09] [-1.67384002e-09 1.03646120e-10 -1.75193789e-09] [ 1.03646120e-10 -1.67384002e-09 1.75193789e-09] [-1.03646120e-10 1.67384002e-09 1.75193789e-09] [-1.67384002e-09 -1.03646120e-10 1.75193789e-09] [ 1.67384002e-09 1.03646120e-10 1.75193789e-09] [ 1.03646120e-10 1.67384002e-09 1.75193789e-09] [-1.03646120e-10 -1.67384002e-09 1.75193789e-09] [-1.67384002e-09 1.03646120e-10 1.75193789e-09] [ 1.67384002e-09 -1.03646120e-10 1.75193789e-09] [-1.03646120e-10 1.67384002e-09 -1.75193789e-09] [ 1.03646120e-10 -1.67384002e-09 -1.75193789e-09] [ 1.67384002e-09 1.03646120e-10 -1.75193789e-09] [-1.67384002e-09 -1.03646120e-10 -1.75193789e-09] [-3.51073026e-09 -3.04659178e-09 -9.39837413e-10] [ 3.51073026e-09 3.04659178e-09 -9.39837413e-10] [ 3.04659178e-09 -3.51073026e-09 -9.39837413e-10] [-3.04659178e-09 3.51073026e-09 -9.39837413e-10] [ 3.51073026e-09 -3.04659178e-09 9.39837413e-10] [-3.51073026e-09 3.04659178e-09 9.39837413e-10] [-3.04659178e-09 -3.51073026e-09 9.39837413e-10] [ 3.04659178e-09 3.51073026e-09 9.39837413e-10] [ 3.51073026e-09 3.04659178e-09 9.39837413e-10] [-3.51073026e-09 -3.04659178e-09 9.39837413e-10] [-3.04659178e-09 3.51073026e-09 9.39837413e-10] [ 3.04659178e-09 -3.51073026e-09 9.39837413e-10] [-3.51073026e-09 3.04659178e-09 -9.39837413e-10] [ 3.51073026e-09 -3.04659178e-09 -9.39837413e-10] [ 3.04659178e-09 3.51073026e-09 -9.39837413e-10] [-3.04659178e-09 -3.51073026e-09 -9.39837413e-10] [ 1.65816686e-09 -2.00606258e-10 -2.23975435e-09] [-1.65816686e-09 2.00606258e-10 -2.23975435e-09] [ 2.00606258e-10 1.65816686e-09 -2.23975435e-09] [-2.00606258e-10 -1.65816686e-09 -2.23975435e-09] [-1.65816686e-09 -2.00606258e-10 2.23975435e-09] [ 1.65816686e-09 2.00606258e-10 2.23975435e-09] [-2.00606258e-10 1.65816686e-09 2.23975435e-09] [ 2.00606258e-10 -1.65816686e-09 2.23975435e-09] [-1.65816686e-09 2.00606258e-10 2.23975435e-09] [ 1.65816686e-09 -2.00606258e-10 2.23975435e-09] [-2.00606258e-10 -1.65816686e-09 2.23975435e-09] [ 2.00606258e-10 1.65816686e-09 2.23975435e-09] [ 1.65816686e-09 2.00606258e-10 -2.23975435e-09] [-1.65816686e-09 -2.00606258e-10 -2.23975435e-09] [ 2.00606258e-10 -1.65816686e-09 -2.23975435e-09] [-2.00606258e-10 1.65816686e-09 -2.23975435e-09] [ 1.75374815e-09 9.60474222e-11 2.59157767e-10] [-1.75374815e-09 -9.60474222e-11 2.59157767e-10] [-9.60474222e-11 1.75374815e-09 2.59157767e-10] [ 9.60474222e-11 -1.75374815e-09 2.59157767e-10] [-1.75374815e-09 9.60474222e-11 -2.59157767e-10] [ 1.75374815e-09 -9.60474222e-11 -2.59157767e-10] [ 9.60474222e-11 1.75374815e-09 -2.59157767e-10] [-9.60474222e-11 -1.75374815e-09 -2.59157767e-10] [-1.75374815e-09 -9.60474222e-11 -2.59157767e-10] [ 1.75374815e-09 9.60474222e-11 -2.59157767e-10] [ 9.60474222e-11 -1.75374815e-09 -2.59157767e-10] [-9.60474222e-11 1.75374815e-09 -2.59157767e-10] [ 1.75374815e-09 -9.60474222e-11 2.59157767e-10] [-1.75374815e-09 9.60474222e-11 2.59157767e-10] [-9.60474222e-11 -1.75374815e-09 2.59157767e-10] [ 9.60474222e-11 1.75374815e-09 2.59157767e-10]] stress = [ 1.53824688e-11 1.53824688e-11 1.59943248e-11 -4.24419453e-27 1.56077353e-33 -3.18744267e-49] 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