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_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== 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 17:36:02 -275.401785 2.185165 BFGS: 1 17:36:02 -276.480994 1.635960 BFGS: 2 17:36:02 -277.266895 0.659299 BFGS: 3 17:36:03 -277.514400 0.543229 BFGS: 4 17:36:03 -277.671490 0.466833 BFGS: 5 17:36:03 -277.849823 0.423197 BFGS: 6 17:36:04 -277.937298 0.415311 BFGS: 7 17:36:04 -277.996805 0.418243 BFGS: 8 17:36:05 -278.056197 0.422945 BFGS: 9 17:36:05 -278.129317 0.421364 BFGS: 10 17:36:05 -278.199296 0.409302 BFGS: 11 17:36:06 -278.264936 0.390751 BFGS: 12 17:36:06 -278.323223 0.369310 BFGS: 13 17:36:06 -278.372340 0.347509 BFGS: 14 17:36:06 -278.413488 0.326802 BFGS: 15 17:36:06 -278.449410 0.307895 BFGS: 16 17:36:06 -278.482715 0.291123 BFGS: 17 17:36:07 -278.515076 0.276668 BFGS: 18 17:36:07 -278.547087 0.264634 BFGS: 19 17:36:07 -278.578496 0.254931 BFGS: 20 17:36:07 -278.608837 0.246980 BFGS: 21 17:36:07 -278.638231 0.239412 BFGS: 22 17:36:08 -278.667115 0.230420 BFGS: 23 17:36:08 -278.695021 0.218943 BFGS: 24 17:36:09 -278.720810 0.205207 BFGS: 25 17:36:10 -278.743862 0.190169 BFGS: 26 17:36:10 -278.764446 0.174806 BFGS: 27 17:36:11 -278.783218 0.159772 BFGS: 28 17:36:11 -278.800739 0.145411 BFGS: 29 17:36:11 -278.817350 0.131876 BFGS: 30 17:36:12 -278.833234 0.134162 BFGS: 31 17:36:12 -278.848523 0.135778 BFGS: 32 17:36:13 -278.863370 0.127388 BFGS: 33 17:36:13 -278.877980 0.111014 BFGS: 34 17:36:13 -278.892577 0.108908 BFGS: 35 17:36:14 -278.907348 0.124955 BFGS: 36 17:36:14 -278.922388 0.135596 BFGS: 37 17:36:14 -278.937665 0.139876 BFGS: 38 17:36:15 -278.953009 0.137109 BFGS: 39 17:36:15 -278.968082 0.126520 BFGS: 40 17:36:16 -278.982329 0.106773 BFGS: 41 17:36:16 -278.994786 0.082594 BFGS: 42 17:36:17 -279.002474 0.053952 BFGS: 43 17:36:17 -279.004842 0.051985 BFGS: 44 17:36:17 -279.006602 0.050216 BFGS: 45 17:36:17 -279.006932 0.049710 BFGS: 46 17:36:18 -279.007300 0.049576 BFGS: 47 17:36:18 -279.007729 0.049841 BFGS: 48 17:36:19 -279.008219 0.050243 BFGS: 49 17:36:19 -279.008647 0.050162 BFGS: 50 17:36:19 -279.009072 0.049189 BFGS: 51 17:36:20 -279.009520 0.047134 BFGS: 52 17:36:20 -279.009920 0.044512 BFGS: 53 17:36:20 -279.010200 0.042574 BFGS: 54 17:36:20 -279.010420 0.041603 BFGS: 55 17:36:21 -279.010692 0.041102 BFGS: 56 17:36:21 -279.011121 0.040741 BFGS: 57 17:36:22 -279.011788 0.040114 BFGS: 58 17:36:22 -279.012774 0.038522 BFGS: 59 17:36:22 -279.014166 0.037509 BFGS: 60 17:36:23 -279.015610 0.044442 BFGS: 61 17:36:24 -279.017086 0.044769 BFGS: 62 17:36:24 -279.018516 0.039941 BFGS: 63 17:36:25 -279.019815 0.034085 BFGS: 64 17:36:25 -279.020914 0.030419 BFGS: 65 17:36:26 -279.021780 0.025720 BFGS: 66 17:36:26 -279.022318 0.021453 BFGS: 67 17:36:26 -279.022883 0.019027 BFGS: 68 17:36:27 -279.023362 0.019572 BFGS: 69 17:36:27 -279.023719 0.016673 BFGS: 70 17:36:27 -279.023989 0.014920 BFGS: 71 17:36:28 -279.024179 0.011208 BFGS: 72 17:36:28 -279.024303 0.009228 BFGS: 73 17:36:28 -279.024387 0.006725 BFGS: 74 17:36:29 -279.024444 0.006903 BFGS: 75 17:36:29 -279.024479 0.006541 BFGS: 76 17:36:30 -279.024497 0.004840 BFGS: 77 17:36:30 -279.024509 0.003492 BFGS: 78 17:36:30 -279.024519 0.002919 BFGS: 79 17:36:31 -279.024526 0.002932 BFGS: 80 17:36:31 -279.024531 0.002355 BFGS: 81 17:36:32 -279.024534 0.001449 BFGS: 82 17:36:32 -279.024537 0.000997 BFGS: 83 17:36:32 -279.024538 0.000887 BFGS: 84 17:36:33 -279.024539 0.000797 BFGS: 85 17:36:33 -279.024539 0.000679 BFGS: 86 17:36:33 -279.024540 0.000479 BFGS: 87 17:36:33 -279.024540 0.000398 BFGS: 88 17:36:34 -279.024541 0.000345 BFGS: 89 17:36:34 -279.024541 0.000243 BFGS: 90 17:36:34 -279.024541 0.000129 BFGS: 91 17:36:35 -279.024541 0.000048 BFGS: 92 17:36:35 -279.024541 0.000021 BFGS: 93 17:36:35 -279.024541 0.000012 BFGS: 94 17:36:35 -279.024541 0.000006 BFGS: 95 17:36:36 -279.024541 0.000004 BFGS: 96 17:36:36 -279.024541 0.000003 BFGS: 97 17:36:36 -279.024541 0.000002 BFGS: 98 17:36:37 -279.024541 0.000001 BFGS: 99 17:36:37 -279.024541 0.000001 BFGS: 100 17:36:37 -279.024541 0.000000 BFGS: 101 17:36:37 -279.024541 0.000000 BFGS: 102 17:36:38 -279.024541 0.000000 BFGS: 103 17:36:38 -279.024541 0.000000 BFGS: 104 17:36:38 -279.024541 0.000000 BFGS: 105 17:36:39 -279.024541 0.000000 BFGS: 106 17:36:39 -279.024541 0.000000 BFGS: 107 17:36:39 -279.024541 0.000000 BFGS: 108 17:36:40 -279.024541 0.000000 BFGS: 109 17:36:40 -279.024541 0.000000 BFGS: 110 17:36:40 -279.024541 0.000000 BFGS: 111 17:36:41 -279.024541 0.000000 Minimization converged after 111 steps. Maximum force component: 8.172701992990962e-09 eV/Angstrom Maximum stress component: 3.775178881081559e-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 1.51798191e-33 1.38680067e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50055990e-33 1.89662131e-01 9.46634646e-01] [0.00000000e+00 8.10337869e-01 9.46634646e-01] [3.10337869e-01 5.00000000e-01 4.46634646e-01] [6.89662131e-01 5.00000000e-01 4.46634646e-01] [5.00000000e-01 6.89662131e-01 5.53365354e-01] [5.00000000e-01 3.10337869e-01 5.53365354e-01] [1.89662131e-01 0.00000000e+00 5.33653543e-02] [8.10337869e-01 1.04116628e-33 5.33653543e-02] [8.58593328e-33 1.29198917e-01 8.51731934e-01] [0.00000000e+00 8.70801083e-01 8.51731934e-01] [3.70801083e-01 5.00000000e-01 3.51731934e-01] [6.29198917e-01 5.00000000e-01 3.51731934e-01] [5.00000000e-01 6.29198917e-01 6.48268066e-01] [5.00000000e-01 3.70801083e-01 6.48268066e-01] [1.29198917e-01 3.71845101e-34 1.48268066e-01] [8.70801083e-01 0.00000000e+00 1.48268066e-01] [2.32335054e-33 3.79671091e-01 5.21357727e-01] [0.00000000e+00 6.20328909e-01 5.21357727e-01] [1.20328909e-01 5.00000000e-01 2.13577272e-02] [8.79671091e-01 5.00000000e-01 2.13577272e-02] [5.00000000e-01 8.79671091e-01 9.78642273e-01] [5.00000000e-01 1.20328909e-01 9.78642273e-01] [3.79671091e-01 3.27223689e-33 4.78642273e-01] [6.20328909e-01 0.00000000e+00 4.78642273e-01] [0.00000000e+00 2.33194772e-01 5.99461840e-01] [3.54005988e-33 7.66805228e-01 5.99461840e-01] [2.66805228e-01 5.00000000e-01 9.94618397e-02] [7.33194772e-01 5.00000000e-01 9.94618397e-02] [5.00000000e-01 7.33194772e-01 9.00538160e-01] [5.00000000e-01 2.66805228e-01 9.00538160e-01] [2.33194772e-01 2.97476081e-33 4.00538160e-01] [7.66805228e-01 0.00000000e+00 4.00538160e-01] [9.32712310e-33 3.75146192e-01 6.73974350e-01] [0.00000000e+00 6.24853808e-01 6.73974350e-01] [1.24853808e-01 5.00000000e-01 1.73974350e-01] [8.75146192e-01 5.00000000e-01 1.73974350e-01] [5.00000000e-01 8.75146192e-01 8.26025650e-01] [5.00000000e-01 1.24853808e-01 8.26025650e-01] [3.75146192e-01 0.00000000e+00 3.26025650e-01] [6.24853808e-01 0.00000000e+00 3.26025650e-01] [1.85304691e-01 3.16500835e-01 4.71183459e-01] [8.14695309e-01 6.83499165e-01 4.71183459e-01] [1.83499165e-01 6.85304691e-01 9.71183459e-01] [8.16500835e-01 3.14695309e-01 9.71183459e-01] [3.14695309e-01 8.16500835e-01 2.88165414e-02] [6.85304691e-01 1.83499165e-01 2.88165414e-02] [3.16500835e-01 1.85304691e-01 5.28816541e-01] [6.83499165e-01 8.14695309e-01 5.28816541e-01] [3.14695309e-01 1.83499165e-01 2.88165414e-02] [6.85304691e-01 8.16500835e-01 2.88165414e-02] [3.16500835e-01 8.14695309e-01 5.28816541e-01] [6.83499165e-01 1.85304691e-01 5.28816541e-01] [1.85304691e-01 6.83499165e-01 4.71183459e-01] [8.14695309e-01 3.16500835e-01 4.71183459e-01] [1.83499165e-01 3.14695309e-01 9.71183459e-01] [8.16500835e-01 6.85304691e-01 9.71183459e-01] [2.04170446e-01 1.20842836e-01 6.09382119e-01] [7.95829554e-01 8.79157164e-01 6.09382119e-01] [3.79157164e-01 7.04170446e-01 1.09382119e-01] [6.20842836e-01 2.95829554e-01 1.09382119e-01] [2.95829554e-01 6.20842836e-01 8.90617881e-01] [7.04170446e-01 3.79157164e-01 8.90617881e-01] [1.20842836e-01 2.04170446e-01 3.90617881e-01] [8.79157164e-01 7.95829554e-01 3.90617881e-01] [2.95829554e-01 3.79157164e-01 8.90617881e-01] [7.04170446e-01 6.20842836e-01 8.90617881e-01] [1.20842836e-01 7.95829554e-01 3.90617881e-01] [8.79157164e-01 2.04170446e-01 3.90617881e-01] [2.04170446e-01 8.79157164e-01 6.09382119e-01] [7.95829554e-01 1.20842836e-01 6.09382119e-01] [3.79157164e-01 2.95829554e-01 1.09382119e-01] [6.20842836e-01 7.04170446e-01 1.09382119e-01] [3.21564184e-01 2.37989804e-01 6.81127527e-01] [6.78435816e-01 7.62010196e-01 6.81127527e-01] [2.62010196e-01 8.21564184e-01 1.81127527e-01] [7.37989804e-01 1.78435816e-01 1.81127527e-01] [1.78435816e-01 7.37989804e-01 8.18872473e-01] [8.21564184e-01 2.62010196e-01 8.18872473e-01] [2.37989804e-01 3.21564184e-01 3.18872473e-01] [7.62010196e-01 6.78435816e-01 3.18872473e-01] [1.78435816e-01 2.62010196e-01 8.18872473e-01] [8.21564184e-01 7.37989804e-01 8.18872473e-01] [2.37989804e-01 6.78435816e-01 3.18872473e-01] [7.62010196e-01 3.21564184e-01 3.18872473e-01] [3.21564184e-01 7.62010196e-01 6.81127527e-01] [6.78435816e-01 2.37989804e-01 6.81127527e-01] [2.62010196e-01 1.78435816e-01 1.81127527e-01] [7.37989804e-01 8.21564184e-01 1.81127527e-01] [1.80475182e-01 3.84086067e-01 7.30532703e-01] [8.19524818e-01 6.15913933e-01 7.30532703e-01] [1.15913933e-01 6.80475182e-01 2.30532703e-01] [8.84086067e-01 3.19524818e-01 2.30532703e-01] [3.19524818e-01 8.84086067e-01 7.69467297e-01] [6.80475182e-01 1.15913933e-01 7.69467297e-01] [3.84086067e-01 1.80475182e-01 2.69467297e-01] [6.15913933e-01 8.19524818e-01 2.69467297e-01] [3.19524818e-01 1.15913933e-01 7.69467297e-01] [6.80475182e-01 8.84086067e-01 7.69467297e-01] [3.84086067e-01 8.19524818e-01 2.69467297e-01] [6.15913933e-01 1.80475182e-01 2.69467297e-01] [1.80475182e-01 6.15913933e-01 7.30532703e-01] [8.19524818e-01 3.84086067e-01 7.30532703e-01] [1.15913933e-01 3.19524818e-01 2.30532703e-01] [8.84086067e-01 6.80475182e-01 2.30532703e-01]] cellpar = Cell([[10.358775400847485, 5.10294497036776e-36, 1.6693304440777536e-39], [-1.2620240707350255e-36, 10.358775400847488, 1.8555820018049006e-17], [-4.8232748208816756e-36, 4.442624282073171e-17, 24.320703623325063]]) forces = [[-2.55363529e-31 -5.47595721e-49 -2.99775817e-31] [-2.37805809e-67 2.19038288e-48 1.19910327e-30] [ 1.09169151e-45 -8.17270199e-09 -4.84065958e-10] [-8.99691876e-46 8.17270199e-09 -4.84065958e-10] [ 8.17270199e-09 -8.83980229e-28 -4.84065958e-10] [-8.17270199e-09 -8.84363275e-28 -4.84065958e-10] [ 1.53218118e-30 -8.17270199e-09 4.84065958e-10] [ 5.10727059e-31 8.17270199e-09 4.84065958e-10] [-8.17270199e-09 8.84746320e-28 4.84065958e-10] [ 8.17270199e-09 8.84746320e-28 4.84065958e-10] [-1.46175403e-45 -4.27172011e-10 7.63311431e-09] [ 3.83045294e-31 4.27172011e-10 7.63311431e-09] [ 4.27172011e-10 1.39430333e-26 7.63311431e-09] [-4.27172011e-10 1.39435440e-26 7.63311431e-09] [-5.10727059e-31 -4.27172011e-10 -7.63311431e-09] [ 5.10727059e-31 4.27172011e-10 -7.63311431e-09] [-4.27172011e-10 -1.39430333e-26 -7.63311431e-09] [ 4.27172011e-10 -1.39430333e-26 -7.63311431e-09] [ 5.10727059e-31 6.89626749e-09 5.25192894e-09] [ 5.10727059e-31 -6.89626749e-09 5.25192894e-09] [-6.89626749e-09 9.59361514e-27 5.25192894e-09] [ 6.89626749e-09 9.59412587e-27 5.25192894e-09] [ 2.01379113e-46 6.89626749e-09 -5.25192894e-09] [ 1.88174291e-45 -6.89626749e-09 -5.25192894e-09] [ 6.89626749e-09 -9.59374282e-27 -5.25192894e-09] [-6.89626749e-09 -9.59387051e-27 -5.25192894e-09] [ 5.92563486e-47 1.76844848e-09 -1.38518204e-09] [ 4.90161445e-46 -1.76844848e-09 -1.38518204e-09] [-1.76844848e-09 -2.53029002e-27 -1.38518204e-09] [ 1.76844848e-09 -2.53016234e-27 -1.38518204e-09] [-4.90161445e-46 1.76844848e-09 1.38518204e-09] [-5.92563486e-47 -1.76844848e-09 1.38518204e-09] [ 1.76844848e-09 2.53009850e-27 1.38518204e-09] [-1.76844848e-09 2.53038578e-27 1.38518204e-09] [-5.10727059e-31 -4.11931715e-09 -1.12735955e-09] [ 5.42647500e-31 4.11931715e-09 -1.12735955e-09] [ 4.11931715e-09 -2.05834023e-27 -1.12735955e-09] [-4.11931715e-09 -2.06079811e-27 -1.12735955e-09] [ 2.78284545e-46 -4.11931715e-09 1.12735955e-09] [-7.25439775e-46 4.11931715e-09 1.12735955e-09] [-4.11931715e-09 2.05932977e-27 1.12735955e-09] [ 4.11931715e-09 2.05984049e-27 1.12735955e-09] [ 5.67373084e-11 2.07577854e-09 -7.14509808e-10] [-5.67373084e-11 -2.07577854e-09 -7.14509808e-10] [-2.07577854e-09 5.67373084e-11 -7.14509808e-10] [ 2.07577854e-09 -5.67373084e-11 -7.14509808e-10] [-5.67373084e-11 2.07577854e-09 7.14509808e-10] [ 5.67373084e-11 -2.07577854e-09 7.14509808e-10] [ 2.07577854e-09 5.67373084e-11 7.14509808e-10] [-2.07577854e-09 -5.67373084e-11 7.14509808e-10] [-5.67373084e-11 -2.07577854e-09 7.14509808e-10] [ 5.67373084e-11 2.07577854e-09 7.14509808e-10] [ 2.07577854e-09 -5.67373084e-11 7.14509808e-10] [-2.07577854e-09 5.67373084e-11 7.14509808e-10] [ 5.67373084e-11 -2.07577854e-09 -7.14509808e-10] [-5.67373084e-11 2.07577854e-09 -7.14509808e-10] [-2.07577854e-09 -5.67373084e-11 -7.14509808e-10] [ 2.07577854e-09 5.67373084e-11 -7.14509808e-10] [-2.44425303e-09 9.65929908e-10 3.40109201e-09] [ 2.44425303e-09 -9.65929908e-10 3.40109201e-09] [-9.65929908e-10 -2.44425303e-09 3.40109201e-09] [ 9.65929908e-10 2.44425303e-09 3.40109201e-09] [ 2.44425303e-09 9.65929908e-10 -3.40109201e-09] [-2.44425303e-09 -9.65929908e-10 -3.40109201e-09] [ 9.65929908e-10 -2.44425303e-09 -3.40109201e-09] [-9.65929908e-10 2.44425303e-09 -3.40109201e-09] [ 2.44425303e-09 -9.65929908e-10 -3.40109201e-09] [-2.44425303e-09 9.65929908e-10 -3.40109201e-09] [ 9.65929908e-10 2.44425303e-09 -3.40109201e-09] [-9.65929908e-10 -2.44425303e-09 -3.40109201e-09] [-2.44425303e-09 -9.65929908e-10 3.40109201e-09] [ 2.44425303e-09 9.65929908e-10 3.40109201e-09] [-9.65929908e-10 2.44425303e-09 3.40109201e-09] [ 9.65929908e-10 -2.44425303e-09 3.40109201e-09] [-1.83985575e-09 -5.67406754e-09 2.78903956e-09] [ 1.83985575e-09 5.67406754e-09 2.78903956e-09] [ 5.67406754e-09 -1.83985575e-09 2.78903956e-09] [-5.67406754e-09 1.83985575e-09 2.78903956e-09] [ 1.83985575e-09 -5.67406754e-09 -2.78903956e-09] [-1.83985575e-09 5.67406754e-09 -2.78903956e-09] [-5.67406754e-09 -1.83985575e-09 -2.78903956e-09] [ 5.67406754e-09 1.83985575e-09 -2.78903956e-09] [ 1.83985575e-09 5.67406754e-09 -2.78903956e-09] [-1.83985575e-09 -5.67406754e-09 -2.78903956e-09] [-5.67406754e-09 1.83985575e-09 -2.78903956e-09] [ 5.67406754e-09 -1.83985575e-09 -2.78903956e-09] [-1.83985575e-09 5.67406754e-09 2.78903956e-09] [ 1.83985575e-09 -5.67406754e-09 2.78903956e-09] [ 5.67406754e-09 1.83985575e-09 2.78903956e-09] [-5.67406754e-09 -1.83985575e-09 2.78903956e-09] [-4.41350561e-09 1.13071105e-09 2.44582688e-09] [ 4.41350561e-09 -1.13071105e-09 2.44582688e-09] [-1.13071105e-09 -4.41350561e-09 2.44582688e-09] [ 1.13071105e-09 4.41350561e-09 2.44582688e-09] [ 4.41350561e-09 1.13071105e-09 -2.44582688e-09] [-4.41350561e-09 -1.13071105e-09 -2.44582688e-09] [ 1.13071105e-09 -4.41350561e-09 -2.44582688e-09] [-1.13071105e-09 4.41350561e-09 -2.44582688e-09] [ 4.41350561e-09 -1.13071105e-09 -2.44582688e-09] [-4.41350561e-09 1.13071105e-09 -2.44582688e-09] [ 1.13071105e-09 4.41350561e-09 -2.44582688e-09] [-1.13071105e-09 -4.41350561e-09 -2.44582688e-09] [-4.41350561e-09 -1.13071105e-09 2.44582688e-09] [ 4.41350561e-09 1.13071105e-09 2.44582688e-09] [-1.13071105e-09 4.41350561e-09 2.44582688e-09] [ 1.13071105e-09 -4.41350561e-09 2.44582688e-09]] stress = [-3.77517888e-11 -3.77517888e-11 -2.10892784e-11 -8.65297242e-27 1.55661817e-47 6.21010131e-63] energy per atom = -2.632306988406604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0