element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:40:27 -455.309323 2.5609 BFGS: 1 16:40:28 -462.123613 2.0636 BFGS: 2 16:40:29 -465.635396 1.6735 BFGS: 3 16:40:29 -466.909514 1.5019 BFGS: 4 16:40:30 -468.016716 1.5133 BFGS: 5 16:40:31 -469.197989 1.6636 BFGS: 6 16:40:32 -470.434683 1.7558 BFGS: 7 16:40:33 -471.694452 1.7941 BFGS: 8 16:40:34 -472.943104 1.7793 BFGS: 9 16:40:35 -474.146131 1.7125 BFGS: 10 16:40:36 -475.272438 1.5967 BFGS: 11 16:40:36 -476.298151 1.4368 BFGS: 12 16:40:37 -477.209261 1.2404 BFGS: 13 16:40:37 -478.002451 1.0765 BFGS: 14 16:40:38 -478.683768 1.0689 BFGS: 15 16:40:39 -479.265161 1.0680 BFGS: 16 16:40:40 -479.759635 1.0736 BFGS: 17 16:40:40 -480.176852 1.0850 BFGS: 18 16:40:41 -480.521704 1.1008 BFGS: 19 16:40:41 -480.797517 1.1188 BFGS: 20 16:40:42 -481.012302 1.1354 BFGS: 21 16:40:42 -481.181998 1.1475 BFGS: 22 16:40:43 -481.325736 1.1529 BFGS: 23 16:40:43 -481.458082 1.1519 BFGS: 24 16:40:44 -481.586797 1.1455 BFGS: 25 16:40:45 -481.715116 1.1352 BFGS: 26 16:40:46 -481.844125 1.1218 BFGS: 27 16:40:46 -481.974026 1.1061 BFGS: 28 16:40:47 -482.104674 1.0887 BFGS: 29 16:40:48 -482.235800 1.0700 BFGS: 30 16:40:48 -482.367096 1.0502 BFGS: 31 16:40:49 -482.498252 1.0295 BFGS: 32 16:40:49 -482.628969 1.0081 BFGS: 33 16:40:50 -482.758965 0.9862 BFGS: 34 16:40:50 -482.887978 0.9639 BFGS: 35 16:40:52 -483.015767 0.9413 BFGS: 36 16:40:52 -483.142113 0.9184 BFGS: 37 16:40:53 -483.266813 0.8953 BFGS: 38 16:40:53 -483.389687 0.8721 BFGS: 39 16:40:54 -483.510570 0.8488 BFGS: 40 16:40:55 -483.629317 0.8254 BFGS: 41 16:40:56 -483.745797 0.8021 BFGS: 42 16:40:57 -483.859894 0.7788 BFGS: 43 16:40:58 -483.971507 0.7555 BFGS: 44 16:40:59 -484.080546 0.7323 BFGS: 45 16:40:59 -484.186934 0.7093 BFGS: 46 16:41:00 -484.290604 0.6863 BFGS: 47 16:41:01 -484.391500 0.6635 BFGS: 48 16:41:02 -484.489572 0.6409 BFGS: 49 16:41:03 -484.584782 0.6184 BFGS: 50 16:41:03 -484.677095 0.5961 BFGS: 51 16:41:04 -484.766487 0.5739 BFGS: 52 16:41:05 -484.852935 0.5520 BFGS: 53 16:41:05 -484.936426 0.5302 BFGS: 54 16:41:06 -485.016949 0.5087 BFGS: 55 16:41:07 -485.094499 0.4874 BFGS: 56 16:41:08 -485.169072 0.4663 BFGS: 57 16:41:08 -485.240670 0.4454 BFGS: 58 16:41:09 -485.309299 0.4248 BFGS: 59 16:41:09 -485.374964 0.4044 BFGS: 60 16:41:10 -485.437676 0.3842 BFGS: 61 16:41:11 -485.497446 0.3643 BFGS: 62 16:41:11 -485.554289 0.3446 BFGS: 63 16:41:12 -485.608219 0.3251 BFGS: 64 16:41:13 -485.659254 0.3059 BFGS: 65 16:41:14 -485.707412 0.2869 BFGS: 66 16:41:14 -485.752712 0.2682 BFGS: 67 16:41:15 -485.795174 0.2498 BFGS: 68 16:41:16 -485.834821 0.2315 BFGS: 69 16:41:16 -485.871672 0.2136 BFGS: 70 16:41:17 -485.905752 0.1959 BFGS: 71 16:41:18 -485.937083 0.1784 BFGS: 72 16:41:18 -485.965688 0.1612 BFGS: 73 16:41:19 -485.991589 0.1442 BFGS: 74 16:41:19 -486.014811 0.1275 BFGS: 75 16:41:20 -486.035376 0.1111 BFGS: 76 16:41:21 -486.053307 0.0949 BFGS: 77 16:41:22 -486.068625 0.0789 BFGS: 78 16:41:23 -486.081352 0.0633 BFGS: 79 16:41:24 -486.091505 0.0479 BFGS: 80 16:41:25 -486.099101 0.0327 BFGS: 81 16:41:26 -486.104151 0.0201 BFGS: 82 16:41:27 -486.106656 0.0105 BFGS: 83 16:41:28 -486.106973 0.0058 BFGS: 84 16:41:29 -486.107018 0.0047 BFGS: 85 16:41:30 -486.107147 0.0017 BFGS: 86 16:41:31 -486.107161 0.0005 BFGS: 87 16:41:31 -486.107162 0.0003 BFGS: 88 16:41:32 -486.107162 0.0002 BFGS: 89 16:41:32 -486.107162 0.0001 BFGS: 90 16:41:33 -486.107162 0.0001 BFGS: 91 16:41:33 -486.107162 0.0000 BFGS: 92 16:41:33 -486.107162 0.0000 BFGS: 93 16:41:34 -486.107162 0.0000 BFGS: 94 16:41:35 -486.107162 0.0000 BFGS: 95 16:41:35 -486.107162 0.0000 BFGS: 96 16:41:36 -486.107162 0.0000 Minimization converged after 96 steps. Maximum force component: 2.4908400008740723e-09 eV/Angstrom Maximum stress component: 1.1379184971390264e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[5.16386867e-34 6.22517548e-33 0.00000000e+00] [5.72028073e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.04937650e-01 9.04937650e-01 9.04937650e-01] [9.50623500e-02 5.95062350e-01 4.04937650e-01] [5.95062350e-01 4.04937650e-01 9.50623500e-02] [4.04937650e-01 9.50623500e-02 5.95062350e-01] [6.54937650e-01 1.54937650e-01 8.45062350e-01] [3.45062350e-01 3.45062350e-01 3.45062350e-01] [1.54937650e-01 8.45062350e-01 6.54937650e-01] [8.45062350e-01 6.54937650e-01 1.54937650e-01] [1.54937650e-01 6.54937650e-01 8.45062350e-01] [6.54937650e-01 8.45062350e-01 1.54937650e-01] [8.45062350e-01 1.54937650e-01 6.54937650e-01] [5.95062350e-01 9.50623500e-02 4.04937650e-01] [9.50623500e-02 4.04937650e-01 5.95062350e-01] [4.04937650e-01 5.95062350e-01 9.50623500e-02] [9.04937650e-01 4.04937650e-01 4.04937650e-01] [9.50623500e-02 9.50623500e-02 9.04937650e-01] [5.95062350e-01 9.04937650e-01 5.95062350e-01] [6.54937650e-01 6.54937650e-01 3.45062350e-01] [3.45062350e-01 8.45062350e-01 8.45062350e-01] [1.54937650e-01 3.45062350e-01 1.54937650e-01] [1.54937650e-01 1.54937650e-01 3.45062350e-01] [6.54937650e-01 3.45062350e-01 6.54937650e-01] [5.95062350e-01 5.95062350e-01 9.04937650e-01] [9.50623500e-02 9.04937650e-01 9.50623500e-02] [4.04937650e-01 9.04937650e-01 4.04937650e-01] [9.04937650e-01 9.50623500e-02 9.50623500e-02] [8.45062350e-01 3.45062350e-01 8.45062350e-01] [3.45062350e-01 6.54937650e-01 6.54937650e-01] [3.45062350e-01 1.54937650e-01 1.54937650e-01] [9.04937650e-01 5.95062350e-01 5.95062350e-01] [4.04937650e-01 4.04937650e-01 9.04937650e-01] [8.45062350e-01 8.45062350e-01 3.45062350e-01] [4.33802332e-01 4.33802332e-01 2.57266494e-01] [5.66197668e-01 6.61976684e-02 7.57266494e-01] [6.61976684e-02 9.33802332e-01 7.42733506e-01] [9.33802332e-01 5.66197668e-01 2.42733506e-01] [2.57266494e-01 4.33802332e-01 4.33802332e-01] [7.57266494e-01 5.66197668e-01 6.61976684e-02] [7.42733506e-01 6.61976684e-02 9.33802332e-01] [2.42733506e-01 9.33802332e-01 5.66197668e-01] [4.33802332e-01 2.57266494e-01 4.33802332e-01] [6.61976684e-02 7.57266494e-01 5.66197668e-01] [9.33802332e-01 7.42733506e-01 6.61976684e-02] [5.66197668e-01 2.42733506e-01 9.33802332e-01] [1.83802332e-01 6.83802332e-01 4.92733506e-01] [8.16197668e-01 8.16197668e-01 9.92733506e-01] [6.83802332e-01 3.16197668e-01 7.26649403e-03] [3.16197668e-01 1.83802332e-01 5.07266494e-01] [1.83802332e-01 5.07266494e-01 3.16197668e-01] [3.16197668e-01 7.26649403e-03 6.83802332e-01] [8.16197668e-01 9.92733506e-01 8.16197668e-01] [6.83802332e-01 4.92733506e-01 1.83802332e-01] [7.26649403e-03 6.83802332e-01 3.16197668e-01] [5.07266494e-01 3.16197668e-01 1.83802332e-01] [4.92733506e-01 1.83802332e-01 6.83802332e-01] [9.92733506e-01 8.16197668e-01 8.16197668e-01] [6.83802332e-01 1.83802332e-01 4.92733506e-01] [1.83802332e-01 3.16197668e-01 5.07266494e-01] [3.16197668e-01 6.83802332e-01 7.26649403e-03] [4.92733506e-01 6.83802332e-01 1.83802332e-01] [5.07266494e-01 1.83802332e-01 3.16197668e-01] [7.26649403e-03 3.16197668e-01 6.83802332e-01] [1.83802332e-01 4.92733506e-01 6.83802332e-01] [3.16197668e-01 5.07266494e-01 1.83802332e-01] [6.83802332e-01 7.26649403e-03 3.16197668e-01] [6.61976684e-02 5.66197668e-01 7.57266494e-01] [5.66197668e-01 9.33802332e-01 2.42733506e-01] [9.33802332e-01 6.61976684e-02 7.42733506e-01] [6.61976684e-02 7.42733506e-01 9.33802332e-01] [9.33802332e-01 2.42733506e-01 5.66197668e-01] [5.66197668e-01 7.57266494e-01 6.61976684e-02] [2.42733506e-01 5.66197668e-01 9.33802332e-01] [7.42733506e-01 9.33802332e-01 6.61976684e-02] [7.57266494e-01 6.61976684e-02 5.66197668e-01] [4.33802332e-01 9.33802332e-01 7.57266494e-01] [5.66197668e-01 5.66197668e-01 2.57266494e-01] [6.61976684e-02 4.33802332e-01 2.42733506e-01] [2.57266494e-01 9.33802332e-01 9.33802332e-01] [7.42733506e-01 5.66197668e-01 4.33802332e-01] [2.42733506e-01 4.33802332e-01 6.61976684e-02] [4.33802332e-01 7.57266494e-01 9.33802332e-01] [6.61976684e-02 2.57266494e-01 6.61976684e-02] [5.66197668e-01 7.42733506e-01 4.33802332e-01] [1.83802332e-01 1.83802332e-01 9.92733506e-01] [8.16197668e-01 3.16197668e-01 4.92733506e-01] [6.83802332e-01 8.16197668e-01 5.07266494e-01] [1.83802332e-01 7.26649403e-03 8.16197668e-01] [8.16197668e-01 4.92733506e-01 3.16197668e-01] [6.83802332e-01 9.92733506e-01 6.83802332e-01] [7.26649403e-03 1.83802332e-01 8.16197668e-01] [5.07266494e-01 8.16197668e-01 6.83802332e-01] [9.92733506e-01 3.16197668e-01 3.16197668e-01] [6.83802332e-01 6.83802332e-01 9.92733506e-01] [1.83802332e-01 8.16197668e-01 7.26649403e-03] [5.07266494e-01 6.83802332e-01 8.16197668e-01] [7.26649403e-03 8.16197668e-01 1.83802332e-01] [1.83802332e-01 9.92733506e-01 1.83802332e-01] [6.83802332e-01 5.07266494e-01 8.16197668e-01] [6.61976684e-02 6.61976684e-02 2.57266494e-01] [5.66197668e-01 4.33802332e-01 7.42733506e-01] [6.61976684e-02 2.42733506e-01 4.33802332e-01] [5.66197668e-01 2.57266494e-01 5.66197668e-01] [2.42733506e-01 6.61976684e-02 4.33802332e-01] [7.42733506e-01 4.33802332e-01 5.66197668e-01] [9.33802332e-01 4.33802332e-01 7.57266494e-01] [4.33802332e-01 5.66197668e-01 7.42733506e-01] [7.57266494e-01 4.33802332e-01 9.33802332e-01] [2.57266494e-01 5.66197668e-01 5.66197668e-01] [9.33802332e-01 2.57266494e-01 9.33802332e-01] [4.33802332e-01 7.42733506e-01 5.66197668e-01] [3.16197668e-01 8.16197668e-01 4.92733506e-01] [8.16197668e-01 1.83802332e-01 7.26649403e-03] [8.16197668e-01 7.26649403e-03 1.83802332e-01] [3.16197668e-01 9.92733506e-01 3.16197668e-01] [9.92733506e-01 1.83802332e-01 1.83802332e-01] [4.92733506e-01 8.16197668e-01 3.16197668e-01] [8.16197668e-01 6.83802332e-01 5.07266494e-01] [9.92733506e-01 6.83802332e-01 6.83802332e-01] [8.16197668e-01 5.07266494e-01 6.83802332e-01] [4.33802332e-01 6.61976684e-02 2.42733506e-01] [4.33802332e-01 2.42733506e-01 6.61976684e-02] [2.57266494e-01 6.61976684e-02 6.61976684e-02] [9.33802332e-01 9.33802332e-01 2.57266494e-01] [7.57266494e-01 9.33802332e-01 4.33802332e-01] [9.33802332e-01 7.57266494e-01 4.33802332e-01] [3.16197668e-01 3.16197668e-01 9.92733506e-01] [3.16197668e-01 4.92733506e-01 8.16197668e-01] [4.92733506e-01 3.16197668e-01 8.16197668e-01]] cellpar = Cell([[15.18050221390092, -3.4427378257099583e-32, 3.84188866698813e-32], [-5.946844708864354e-32, 15.18050221390092, -1.1853680826147779e-17], [1.3529070426435399e-32, -1.1853680826147904e-17, 15.18050221390092]]) forces = [[-4.05413962e-31 -1.83995567e-30 1.24742757e-31] [-1.24742757e-31 -4.98971030e-31 -1.24742757e-31] [ 1.87114136e-31 5.61342409e-31 7.48456545e-31] [-4.98971030e-31 -1.43454171e-30 -2.49485515e-31] [-1.24742757e-31 -6.23713787e-32 4.36599651e-31] [ 6.54899477e-31 1.80876998e-30 9.97942060e-31] [ 6.23713787e-32 -6.54899477e-31 4.05413962e-31] [ 1.24742757e-30 2.49485515e-31 1.24742757e-31] [-2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 -2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [-2.49084000e-09 2.49084000e-09 2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [-2.49084000e-09 2.49084000e-09 2.49084000e-09] [-2.49084000e-09 -2.49084000e-09 -2.49084000e-09] [ 2.49084000e-09 2.49084000e-09 2.49084000e-09] [-1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [-1.26805462e-09 1.02986282e-09 1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 1.02986282e-09] [-1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [-1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 1.02986282e-09] [-1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [-1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 -1.02986282e-09] [-1.02986282e-09 1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 -1.26805462e-09] [-1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 1.02986282e-09] [-1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.02986282e-09 -1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 -1.02986282e-09] [-1.02986282e-09 1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [-1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [-1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.02986282e-09 1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 1.02986282e-09] [ 1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [ 1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [ 1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [-1.02986282e-09 1.02986282e-09 1.26805462e-09] [-1.02986282e-09 1.26805462e-09 1.02986282e-09] [-1.26805462e-09 1.02986282e-09 1.02986282e-09] [-1.02986282e-09 -1.02986282e-09 -1.26805462e-09] [-1.26805462e-09 -1.02986282e-09 -1.02986282e-09] [-1.02986282e-09 -1.26805462e-09 -1.02986282e-09] [ 1.02986282e-09 1.02986282e-09 1.26805462e-09] [ 1.02986282e-09 1.26805462e-09 1.02986282e-09] [ 1.26805462e-09 1.02986282e-09 1.02986282e-09]] stress = [-1.13791850e-11 -1.13791850e-11 -1.13791850e-11 1.02337342e-27 3.20849864e-60 6.60083288e-62] energy per atom = -3.574317371210339 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0