element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7980552', '12.268682', '0.050020637', '0.78332985', '0.51675717', '0.91663938', '0.31674397', '5.096073e-05', '0.73334058', '0.46670525', '0.86670716', '0.26665579'] Parameter values for parameter set 1: ['3.7977427', '12.272264', '0.050045448', '0.78331258', '0.51664371', '0.91668703', '0.64998602', '0.99998504', '0.73333719', '0.46659734', '0.86667125', '0.59996606'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 5.0020637e-02] [0.0000000e+00 0.0000000e+00 7.8332985e-01] [0.0000000e+00 0.0000000e+00 5.1675717e-01] [0.0000000e+00 0.0000000e+00 9.1663938e-01] [0.0000000e+00 0.0000000e+00 3.1674397e-01] [0.0000000e+00 0.0000000e+00 5.0960730e-05] [0.0000000e+00 0.0000000e+00 7.3334058e-01] [0.0000000e+00 0.0000000e+00 4.6670525e-01] [0.0000000e+00 0.0000000e+00 8.6670716e-01] [0.0000000e+00 0.0000000e+00 2.6665579e-01]] spacegroup = 160 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 46.5971]] ========================================= Step Time Energy fmax BFGS: 0 15:59:27 -92.350749 0.2042 BFGS: 1 15:59:28 -92.353014 0.1948 BFGS: 2 15:59:28 -92.360824 0.1926 BFGS: 3 15:59:28 -92.365631 0.1885 BFGS: 4 15:59:28 -92.379524 0.2121 BFGS: 5 15:59:28 -92.390401 0.1791 BFGS: 6 15:59:28 -92.395810 0.0885 BFGS: 7 15:59:28 -92.397622 0.0786 BFGS: 8 15:59:28 -92.398709 0.0546 BFGS: 9 15:59:28 -92.399372 0.0463 BFGS: 10 15:59:28 -92.399775 0.0284 BFGS: 11 15:59:28 -92.399957 0.0216 BFGS: 12 15:59:28 -92.400018 0.0098 BFGS: 13 15:59:28 -92.400033 0.0041 BFGS: 14 15:59:28 -92.400036 0.0048 BFGS: 15 15:59:28 -92.400037 0.0049 BFGS: 16 15:59:28 -92.400039 0.0050 BFGS: 17 15:59:28 -92.400043 0.0049 BFGS: 18 15:59:28 -92.400051 0.0061 BFGS: 19 15:59:28 -92.400065 0.0083 BFGS: 20 15:59:28 -92.400080 0.0075 BFGS: 21 15:59:28 -92.400089 0.0041 BFGS: 22 15:59:28 -92.400092 0.0032 BFGS: 23 15:59:28 -92.400094 0.0045 BFGS: 24 15:59:28 -92.400099 0.0055 BFGS: 25 15:59:28 -92.400107 0.0055 BFGS: 26 15:59:28 -92.400115 0.0041 BFGS: 27 15:59:28 -92.400120 0.0034 BFGS: 28 15:59:28 -92.400122 0.0020 BFGS: 29 15:59:28 -92.400123 0.0016 BFGS: 30 15:59:28 -92.400123 0.0012 BFGS: 31 15:59:28 -92.400124 0.0009 BFGS: 32 15:59:28 -92.400124 0.0006 BFGS: 33 15:59:28 -92.400124 0.0003 BFGS: 34 15:59:28 -92.400124 0.0002 BFGS: 35 15:59:28 -92.400124 0.0000 BFGS: 36 15:59:28 -92.400124 0.0000 BFGS: 37 15:59:29 -92.400124 0.0000 BFGS: 38 15:59:29 -92.400124 0.0000 BFGS: 39 15:59:29 -92.400124 0.0000 BFGS: 40 15:59:29 -92.400124 0.0000 BFGS: 41 15:59:29 -92.400124 0.0000 BFGS: 42 15:59:29 -92.400124 0.0000 BFGS: 43 15:59:29 -92.400124 0.0000 BFGS: 44 15:59:29 -92.400124 0.0000 BFGS: 45 15:59:29 -92.400124 0.0000 BFGS: 46 15:59:29 -92.400124 0.0000 BFGS: 47 15:59:29 -92.400124 0.0000 BFGS: 48 15:59:29 -92.400124 0.0000 BFGS: 49 15:59:29 -92.400124 0.0000 BFGS: 50 15:59:29 -92.400124 0.0000 BFGS: 51 15:59:29 -92.400124 0.0000 BFGS: 52 15:59:29 -92.400124 0.0000 BFGS: 53 15:59:29 -92.400124 0.0000 BFGS: 54 15:59:29 -92.400124 0.0000 BFGS: 55 15:59:29 -92.400124 0.0000 BFGS: 56 15:59:29 -92.400124 0.0000 BFGS: 57 15:59:29 -92.400124 0.0000 BFGS: 58 15:59:29 -92.400124 0.0000 BFGS: 59 15:59:29 -92.400124 0.0000 BFGS: 60 15:59:29 -92.400124 0.0000 BFGS: 61 15:59:29 -92.400124 0.0000 BFGS: 62 15:59:29 -92.400124 0.0000 BFGS: 63 15:59:29 -92.400124 0.0000 BFGS: 64 15:59:29 -92.400124 0.0000 BFGS: 65 15:59:29 -92.400124 0.0000 BFGS: 66 15:59:29 -92.400124 0.0000 BFGS: 67 15:59:29 -92.400124 0.0000 BFGS: 68 15:59:29 -92.400124 0.0000 BFGS: 69 15:59:29 -92.400124 0.0000 BFGS: 70 15:59:29 -92.400124 0.0000 BFGS: 71 15:59:29 -92.400124 0.0000 BFGS: 72 15:59:29 -92.400124 0.0000 BFGS: 73 15:59:29 -92.400124 0.0000 BFGS: 74 15:59:29 -92.400124 0.0000 BFGS: 75 15:59:29 -92.400124 0.0000 BFGS: 76 15:59:30 -92.400124 0.0000 BFGS: 77 15:59:30 -92.400124 0.0000 BFGS: 78 15:59:30 -92.400124 0.0000 BFGS: 79 15:59:30 -92.400124 0.0000 BFGS: 80 15:59:30 -92.400124 0.0000 BFGS: 81 15:59:30 -92.400124 0.0000 BFGS: 82 15:59:30 -92.400124 0.0000 BFGS: 83 15:59:30 -92.400124 0.0000 BFGS: 84 15:59:30 -92.400124 0.0000 BFGS: 85 15:59:30 -92.400124 0.0000 BFGS: 86 15:59:30 -92.400124 0.0000 BFGS: 87 15:59:30 -92.400124 0.0000 BFGS: 88 15:59:30 -92.400124 0.0000 BFGS: 89 15:59:30 -92.400124 0.0000 BFGS: 90 15:59:30 -92.400124 0.0000 BFGS: 91 15:59:30 -92.400124 0.0000 BFGS: 92 15:59:30 -92.400124 0.0000 BFGS: 93 15:59:30 -92.400124 0.0000 BFGS: 94 15:59:30 -92.400124 0.0000 BFGS: 95 15:59:30 -92.400124 0.0000 BFGS: 96 15:59:30 -92.400124 0.0000 BFGS: 97 15:59:30 -92.400124 0.0000 BFGS: 98 15:59:30 -92.400124 0.0000 BFGS: 99 15:59:30 -92.400124 0.0000 BFGS: 100 15:59:30 -92.400124 0.0000 BFGS: 101 15:59:30 -92.400124 0.0000 BFGS: 102 15:59:30 -92.400124 0.0000 BFGS: 103 15:59:30 -92.400124 0.0000 BFGS: 104 15:59:30 -92.400124 0.0000 BFGS: 105 15:59:30 -92.400124 0.0000 BFGS: 106 15:59:30 -92.400124 0.0000 BFGS: 107 15:59:30 -92.400124 0.0000 BFGS: 108 15:59:30 -92.400124 0.0000 BFGS: 109 15:59:30 -92.400124 0.0000 BFGS: 110 15:59:30 -92.400124 0.0000 BFGS: 111 15:59:30 -92.400124 0.0000 BFGS: 112 15:59:31 -92.400124 0.0000 BFGS: 113 15:59:31 -92.400124 0.0000 BFGS: 114 15:59:31 -92.400124 0.0000 BFGS: 115 15:59:31 -92.400124 0.0000 BFGS: 116 15:59:31 -92.400124 0.0000 BFGS: 117 15:59:31 -92.400124 0.0000 BFGS: 118 15:59:31 -92.400124 0.0000 BFGS: 119 15:59:31 -92.400124 0.0000 BFGS: 120 15:59:31 -92.400124 0.0000 BFGS: 121 15:59:31 -92.400124 0.0000 BFGS: 122 15:59:31 -92.400124 0.0000 BFGS: 123 15:59:31 -92.400124 0.0000 BFGS: 124 15:59:31 -92.400124 0.0000 BFGS: 125 15:59:31 -92.400124 0.0000 BFGS: 126 15:59:31 -92.400124 0.0000 BFGS: 127 15:59:31 -92.400124 0.0000 BFGS: 128 15:59:31 -92.400124 0.0000 BFGS: 129 15:59:31 -92.400124 0.0000 BFGS: 130 15:59:31 -92.400124 0.0000 BFGS: 131 15:59:31 -92.400124 0.0000 BFGS: 132 15:59:31 -92.400124 0.0000 BFGS: 133 15:59:31 -92.400124 0.0000 BFGS: 134 15:59:31 -92.400124 0.0000 BFGS: 135 15:59:31 -92.400124 0.0000 BFGS: 136 15:59:32 -92.400124 0.0000 BFGS: 137 15:59:32 -92.400124 0.0000 BFGS: 138 15:59:32 -92.400124 0.0000 BFGS: 139 15:59:32 -92.400124 0.0000 BFGS: 140 15:59:32 -92.400124 0.0000 BFGS: 141 15:59:32 -92.400124 0.0000 BFGS: 142 15:59:32 -92.400124 0.0000 BFGS: 143 15:59:32 -92.400124 0.0000 BFGS: 144 15:59:32 -92.400124 0.0000 BFGS: 145 15:59:32 -92.400124 0.0000 BFGS: 146 15:59:32 -92.400124 0.0000 BFGS: 147 15:59:32 -92.400124 0.0000 BFGS: 148 15:59:32 -92.400124 0.0000 Minimization converged after 148 steps. Maximum force component: 9.851114696287607e-09 eV/Angstrom Maximum stress component: 1.9041052788382933e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.64052228e-32 1.02390950e-32 5.00284082e-02] [6.66666667e-01 3.33333333e-01 3.83361742e-01] [3.33333333e-01 6.66666667e-01 7.16695075e-01] [1.00000000e+00 1.34039061e-31 7.83361742e-01] [6.66666667e-01 3.33333333e-01 1.16695075e-01] [3.33333333e-01 6.66666667e-01 4.50028408e-01] [1.00000000e+00 9.68059888e-32 5.16695075e-01] [6.66666667e-01 3.33333333e-01 8.50028408e-01] [3.33333333e-01 6.66666667e-01 1.83361741e-01] [1.00000000e+00 1.48932290e-31 9.16695075e-01] [6.66666667e-01 3.33333333e-01 2.50028408e-01] [3.33333333e-01 6.66666667e-01 5.83361741e-01] [0.00000000e+00 2.23398436e-32 3.16695075e-01] [6.66666667e-01 3.33333333e-01 6.50028408e-01] [3.33333333e-01 6.66666667e-01 9.83361741e-01] [5.84265660e-18 0.00000000e+00 2.84081520e-05] [6.66666667e-01 3.33333333e-01 3.33361741e-01] [3.33333333e-01 6.66666667e-01 6.66695075e-01] [1.00000000e+00 2.01058592e-31 7.33361742e-01] [6.66666667e-01 3.33333333e-01 6.66950749e-02] [3.33333333e-01 6.66666667e-01 4.00028408e-01] [1.00000000e+00 9.30826815e-32 4.66695075e-01] [6.66666667e-01 3.33333333e-01 8.00028408e-01] [3.33333333e-01 6.66666667e-01 1.33361741e-01] [1.00000000e+00 5.95729162e-32 8.66695075e-01] [6.66666667e-01 3.33333333e-01 2.00028408e-01] [3.33333333e-01 6.66666667e-01 5.33361741e-01] [0.00000000e+00 4.09563799e-32 2.66695075e-01] [6.66666667e-01 3.33333333e-01 6.00028408e-01] [3.33333333e-01 6.66666667e-01 9.33361741e-01]] cellpar = Cell([[3.822618442513296, -9.128253373477687e-18, 1.990248125541811e-17], [-1.911309221256648, 3.3104846801914416, -2.0019041727533155e-17], [6.914992084570103e-16, -1.4284007575459652e-16, 46.81732332757934]]) forces = [[-1.10787673e-25 2.28841972e-26 -7.50091451e-09] [-1.10787673e-25 2.28836168e-26 -7.50091451e-09] [-1.10787841e-25 2.28830365e-26 -7.50091451e-09] [-1.10861229e-25 2.29001366e-26 -7.50575840e-09] [-1.10861229e-25 2.29001366e-26 -7.50575840e-09] [-1.10860894e-25 2.29001366e-26 -7.50575840e-09] [ 7.46912773e-26 -1.54276227e-26 5.05694452e-09] [ 7.46911935e-26 -1.54276227e-26 5.05694452e-09] [ 7.46911935e-26 -1.54282030e-26 5.05694452e-09] [ 1.45502300e-25 -3.00558398e-26 9.85111470e-09] [ 1.45502509e-25 -3.00558398e-26 9.85111470e-09] [ 1.45503179e-25 -3.00564201e-26 9.85111470e-09] [ 4.47318607e-26 -9.24007186e-27 3.02852984e-09] [ 4.47318607e-26 -9.24007186e-27 3.02852984e-09] [ 4.47316932e-26 -9.24007186e-27 3.02852984e-09] [-8.02164615e-26 1.65699935e-26 -5.43098805e-09] [-8.02165452e-26 1.65699935e-26 -5.43098805e-09] [-8.02165452e-26 1.65699935e-26 -5.43098805e-09] [-1.37884123e-25 2.84812408e-26 -9.33540389e-09] [-1.37884709e-25 2.84812408e-26 -9.33540389e-09] [-1.37884039e-25 2.84812408e-26 -9.33540389e-09] [-3.99484292e-26 8.25199588e-27 -2.70467764e-09] [-3.99485130e-26 8.25199588e-27 -2.70467764e-09] [-3.99478429e-26 8.25141554e-27 -2.70467764e-09] [ 1.25018638e-25 -2.58255951e-26 8.46422750e-09] [ 1.25018638e-25 -2.58250148e-26 8.46422750e-09] [ 1.25018470e-25 -2.58255951e-26 8.46422750e-09] [ 8.97571470e-26 -1.85407554e-26 6.07692579e-09] [ 8.97571470e-26 -1.85407554e-26 6.07692579e-09] [ 8.97570633e-26 -1.85407554e-26 6.07692579e-09]] stress = [ 1.90410528e-11 1.90410528e-11 -5.08501017e-12 4.38955831e-27 -7.78386497e-27 5.45461992e-27] energy per atom = -3.080004130545886 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.05004545] [0. 0. 0.78331258] [0. 0. 0.51664371] [0. 0. 0.91668703] [0. 0. 0.64998602] [0. 0. 0.99998504] [0. 0. 0.73333719] [0. 0. 0.46659734] [0. 0. 0.86667125] [0. 0. 0.59996606]] spacegroup = 160 cell = [[3.7977, 0, 0], [-1.89885, 3.2889046759522, 0], [0, 0, 46.6069]] ========================================= Step Time Energy fmax BFGS: 0 15:59:33 -92.350106 0.2109 BFGS: 1 15:59:33 -92.352911 0.1984 BFGS: 2 15:59:33 -92.358469 0.1911 BFGS: 3 15:59:34 -92.362320 0.1945 BFGS: 4 15:59:34 -92.375904 0.1700 BFGS: 5 15:59:34 -92.387897 0.1794 BFGS: 6 15:59:34 -92.396596 0.1143 BFGS: 7 15:59:34 -92.398428 0.0541 BFGS: 8 15:59:34 -92.399032 0.0428 BFGS: 9 15:59:34 -92.399455 0.0424 BFGS: 10 15:59:34 -92.399791 0.0275 BFGS: 11 15:59:34 -92.399942 0.0120 BFGS: 12 15:59:34 -92.399984 0.0087 BFGS: 13 15:59:34 -92.399996 0.0050 BFGS: 14 15:59:34 -92.400001 0.0054 BFGS: 15 15:59:34 -92.400003 0.0057 BFGS: 16 15:59:34 -92.400005 0.0058 BFGS: 17 15:59:34 -92.400010 0.0058 BFGS: 18 15:59:34 -92.400019 0.0056 BFGS: 19 15:59:34 -92.400033 0.0060 BFGS: 20 15:59:34 -92.400045 0.0048 BFGS: 21 15:59:34 -92.400051 0.0039 BFGS: 22 15:59:34 -92.400053 0.0037 BFGS: 23 15:59:34 -92.400057 0.0037 BFGS: 24 15:59:34 -92.400066 0.0052 BFGS: 25 15:59:35 -92.400083 0.0064 BFGS: 26 15:59:35 -92.400105 0.0071 BFGS: 27 15:59:35 -92.400120 0.0044 BFGS: 28 15:59:35 -92.400124 0.0013 BFGS: 29 15:59:35 -92.400124 0.0003 BFGS: 30 15:59:35 -92.400124 0.0002 BFGS: 31 15:59:35 -92.400124 0.0001 BFGS: 32 15:59:35 -92.400124 0.0001 BFGS: 33 15:59:35 -92.400124 0.0001 BFGS: 34 15:59:35 -92.400124 0.0001 BFGS: 35 15:59:35 -92.400124 0.0000 BFGS: 36 15:59:35 -92.400124 0.0000 BFGS: 37 15:59:35 -92.400124 0.0000 BFGS: 38 15:59:35 -92.400124 0.0000 BFGS: 39 15:59:35 -92.400124 0.0000 BFGS: 40 15:59:35 -92.400124 0.0000 BFGS: 41 15:59:35 -92.400124 0.0000 BFGS: 42 15:59:35 -92.400124 0.0000 BFGS: 43 15:59:35 -92.400124 0.0000 BFGS: 44 15:59:35 -92.400124 0.0000 BFGS: 45 15:59:35 -92.400124 0.0000 BFGS: 46 15:59:35 -92.400124 0.0000 Minimization converged after 46 steps. Maximum force component: 2.4309255884119303e-10 eV/Angstrom Maximum stress component: 4.456868566832702e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[8.29390339e-33 4.65413408e-34 4.99898335e-02] [6.66666667e-01 3.33333333e-01 3.83323167e-01] [3.33333333e-01 6.66666667e-01 7.16656500e-01] [9.15977209e-17 7.44661452e-33 7.83323167e-01] [6.66666667e-01 3.33333333e-01 1.16656500e-01] [3.33333333e-01 6.66666667e-01 4.49989833e-01] [3.40872326e-17 1.11699218e-32 5.16656500e-01] [6.66666667e-01 3.33333333e-01 8.49989833e-01] [3.33333333e-01 6.66666667e-01 1.83323167e-01] [1.07194043e-16 7.44661452e-33 9.16656500e-01] [6.66666667e-01 3.33333333e-01 2.49989833e-01] [3.33333333e-01 6.66666667e-01 5.83323167e-01] [4.96797968e-17 2.23398436e-32 6.49989833e-01] [6.66666667e-01 3.33333333e-01 9.83323167e-01] [3.33333333e-01 6.66666667e-01 3.16656500e-01] [1.16934609e-16 2.23398436e-32 9.99989833e-01] [6.66666667e-01 3.33333333e-01 3.33323167e-01] [3.33333333e-01 6.66666667e-01 6.66656500e-01] [8.57537808e-17 1.48932290e-32 7.33323167e-01] [6.66666667e-01 3.33333333e-01 6.66565001e-02] [3.33333333e-01 6.66666667e-01 3.99989833e-01] [2.82349923e-17 2.60631508e-32 4.66656500e-01] [6.66666667e-01 3.33333333e-01 7.99989833e-01] [3.33333333e-01 6.66666667e-01 1.33323167e-01] [1.01345380e-16 2.23398436e-32 8.66656500e-01] [6.66666667e-01 3.33333333e-01 1.99989833e-01] [3.33333333e-01 6.66666667e-01 5.33323167e-01] [4.38306448e-17 2.60631508e-32 5.99989833e-01] [6.66666667e-01 3.33333333e-01 9.33323167e-01] [3.33333333e-01 6.66666667e-01 2.66656500e-01]] cellpar = Cell([[3.8226184424858216, 1.0323244226118007e-17, -1.8588163675035206e-17], [-1.9113092212429108, 3.310484680167628, 1.870660947629747e-17], [-6.755502893464886e-16, 1.336322959981449e-16, 46.81732332717959]]) forces = [[-2.87105821e-27 5.67931221e-28 1.98971509e-10] [-2.87105821e-27 5.67931221e-28 1.98971509e-10] [-2.87105821e-27 5.67931221e-28 1.98971509e-10] [-9.71243311e-28 1.92381103e-28 6.72979786e-11] [-9.71243311e-28 1.92381103e-28 6.72979786e-11] [-9.71117665e-28 1.92127206e-28 6.72979786e-11] [ 3.61471929e-28 -7.15036683e-29 -2.50509081e-11] [ 3.61471929e-28 -7.15036683e-29 -2.50509081e-11] [ 3.61471929e-28 -7.15036683e-29 -2.50509081e-11] [ 3.50770264e-27 -6.93867451e-28 -2.43092559e-10] [ 3.50770264e-27 -6.93867451e-28 -2.43092559e-10] [ 3.50770264e-27 -6.93867451e-28 -2.43092559e-10] [ 1.58708398e-27 -3.13945060e-28 -1.09988886e-10] [ 1.58708398e-27 -3.13945060e-28 -1.09988886e-10] [ 1.58708398e-27 -3.13945060e-28 -1.09988886e-10] [ 1.51084424e-27 -2.98863886e-28 -1.04705281e-10] [ 1.51084424e-27 -2.98863886e-28 -1.04705281e-10] [ 1.51084424e-27 -2.98863886e-28 -1.04705281e-10] [ 2.70702906e-27 -5.35484204e-28 -1.87603879e-10] [ 2.70702906e-27 -5.35484204e-28 -1.87603879e-10] [ 2.70702906e-27 -5.35484204e-28 -1.87603879e-10] [-2.13678252e-28 4.22682307e-29 1.48084369e-11] [-2.13678252e-28 4.22682307e-29 1.48084369e-11] [-2.13678252e-28 4.22682307e-29 1.48084369e-11] [-2.44673784e-27 4.83995345e-28 1.69565047e-10] [-2.44673784e-27 4.83995345e-28 1.69565047e-10] [-2.44675617e-27 4.83995345e-28 1.69565047e-10] [-3.17158310e-27 6.27378804e-28 2.19798635e-10] [-3.17158310e-27 6.27378804e-28 2.19798635e-10] [-3.17158310e-27 6.27378804e-28 2.19798635e-10]] stress = [-4.45686857e-13 -4.45686857e-13 2.65781864e-13 2.22440291e-28 -3.89521983e-28 3.74098440e-29] energy per atom = -3.0800041305458743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1