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_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== 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 14:31:13 -345.449329 1.3247 BFGS: 1 14:31:14 -345.836194 1.3277 BFGS: 2 14:31:14 -346.378088 1.3131 BFGS: 3 14:31:14 -346.673191 1.2888 BFGS: 4 14:31:14 -346.892576 1.2621 BFGS: 5 14:31:14 -347.088252 1.2357 BFGS: 6 14:31:14 -347.274608 1.2104 BFGS: 7 14:31:14 -347.455602 1.1865 BFGS: 8 14:31:14 -347.632301 1.1638 BFGS: 9 14:31:14 -347.804940 1.1423 BFGS: 10 14:31:14 -347.973503 1.1219 BFGS: 11 14:31:14 -348.137914 1.1024 BFGS: 12 14:31:14 -348.298110 1.0840 BFGS: 13 14:31:14 -348.454071 1.0701 BFGS: 14 14:31:14 -348.605831 1.0563 BFGS: 15 14:31:15 -348.753481 1.0425 BFGS: 16 14:31:15 -348.897161 1.0288 BFGS: 17 14:31:15 -349.037053 1.0150 BFGS: 18 14:31:15 -349.173371 1.0013 BFGS: 19 14:31:15 -349.306345 0.9875 BFGS: 20 14:31:15 -349.436213 0.9736 BFGS: 21 14:31:15 -349.563214 0.9598 BFGS: 22 14:31:15 -349.687582 0.9459 BFGS: 23 14:31:15 -349.809537 0.9319 BFGS: 24 14:31:15 -349.929285 0.9179 BFGS: 25 14:31:15 -350.047016 0.9039 BFGS: 26 14:31:15 -350.162902 0.8897 BFGS: 27 14:31:15 -350.277097 0.8756 BFGS: 28 14:31:15 -350.389738 0.8613 BFGS: 29 14:31:15 -350.500947 0.8471 BFGS: 30 14:31:15 -350.610828 0.8327 BFGS: 31 14:31:15 -350.719472 0.8183 BFGS: 32 14:31:16 -350.826955 0.8039 BFGS: 33 14:31:16 -350.933344 0.7893 BFGS: 34 14:31:16 -351.038692 0.7748 BFGS: 35 14:31:16 -351.143043 0.7601 BFGS: 36 14:31:16 -351.246433 0.7454 BFGS: 37 14:31:16 -351.348887 0.7307 BFGS: 38 14:31:16 -351.450425 0.7159 BFGS: 39 14:31:16 -351.551059 0.7010 BFGS: 40 14:31:16 -351.650797 0.6861 BFGS: 41 14:31:17 -351.749638 0.6712 BFGS: 42 14:31:17 -351.847580 0.6561 BFGS: 43 14:31:17 -351.944613 0.6411 BFGS: 44 14:31:17 -352.040724 0.6259 BFGS: 45 14:31:17 -352.135898 0.6107 BFGS: 46 14:31:17 -352.230115 0.5955 BFGS: 47 14:31:17 -352.323352 0.5802 BFGS: 48 14:31:18 -352.415583 0.5648 BFGS: 49 14:31:18 -352.506780 0.5505 BFGS: 50 14:31:18 -352.596912 0.5373 BFGS: 51 14:31:18 -352.685946 0.5241 BFGS: 52 14:31:18 -352.773847 0.5109 BFGS: 53 14:31:18 -352.860578 0.4978 BFGS: 54 14:31:18 -352.946100 0.4847 BFGS: 55 14:31:18 -353.030373 0.4715 BFGS: 56 14:31:18 -353.113355 0.4584 BFGS: 57 14:31:18 -353.195002 0.4454 BFGS: 58 14:31:19 -353.275269 0.4323 BFGS: 59 14:31:19 -353.354111 0.4192 BFGS: 60 14:31:19 -353.431480 0.4062 BFGS: 61 14:31:19 -353.507326 0.3932 BFGS: 62 14:31:19 -353.581601 0.3802 BFGS: 63 14:31:19 -353.654253 0.3673 BFGS: 64 14:31:19 -353.725229 0.3543 BFGS: 65 14:31:20 -353.794478 0.3414 BFGS: 66 14:31:20 -353.861943 0.3285 BFGS: 67 14:31:20 -353.927570 0.3157 BFGS: 68 14:31:20 -353.991302 0.3028 BFGS: 69 14:31:20 -354.053080 0.2900 BFGS: 70 14:31:21 -354.112847 0.2773 BFGS: 71 14:31:21 -354.170540 0.2645 BFGS: 72 14:31:21 -354.226098 0.2518 BFGS: 73 14:31:21 -354.279457 0.2392 BFGS: 74 14:31:21 -354.330552 0.2266 BFGS: 75 14:31:22 -354.379316 0.2140 BFGS: 76 14:31:22 -354.425680 0.2015 BFGS: 77 14:31:22 -354.469571 0.1891 BFGS: 78 14:31:22 -354.510915 0.1770 BFGS: 79 14:31:22 -354.549635 0.1670 BFGS: 80 14:31:23 -354.585649 0.1567 BFGS: 81 14:31:23 -354.618872 0.1460 BFGS: 82 14:31:23 -354.649213 0.1350 BFGS: 83 14:31:23 -354.676576 0.1235 BFGS: 84 14:31:23 -354.700854 0.1114 BFGS: 85 14:31:24 -354.721935 0.0987 BFGS: 86 14:31:24 -354.739692 0.0853 BFGS: 87 14:31:24 -354.753989 0.0710 BFGS: 88 14:31:24 -354.764684 0.0717 BFGS: 89 14:31:24 -354.771692 0.0853 BFGS: 90 14:31:24 -354.774809 0.0879 BFGS: 91 14:31:25 -354.779947 0.0824 BFGS: 92 14:31:25 -354.785703 0.0698 BFGS: 93 14:31:25 -354.788644 0.0836 BFGS: 94 14:31:25 -354.789587 0.0903 BFGS: 95 14:31:25 -354.789937 0.0913 BFGS: 96 14:31:25 -354.790768 0.0912 BFGS: 97 14:31:25 -354.792372 0.0886 BFGS: 98 14:31:25 -354.795399 0.0809 BFGS: 99 14:31:25 -354.798188 0.0724 BFGS: 100 14:31:25 -354.800712 0.0644 BFGS: 101 14:31:26 -354.802942 0.0567 BFGS: 102 14:31:26 -354.804910 0.0522 BFGS: 103 14:31:26 -354.806829 0.0448 BFGS: 104 14:31:26 -354.808977 0.0427 BFGS: 105 14:31:26 -354.811520 0.0429 BFGS: 106 14:31:26 -354.814488 0.0436 BFGS: 107 14:31:26 -354.817822 0.0443 BFGS: 108 14:31:26 -354.821402 0.0448 BFGS: 109 14:31:26 -354.825059 0.0466 BFGS: 110 14:31:27 -354.828585 0.0526 BFGS: 111 14:31:27 -354.831737 0.0556 BFGS: 112 14:31:27 -354.834243 0.0531 BFGS: 113 14:31:27 -354.835500 0.0443 BFGS: 114 14:31:27 -354.836690 0.0313 BFGS: 115 14:31:27 -354.837569 0.0244 BFGS: 116 14:31:27 -354.838070 0.0225 BFGS: 117 14:31:27 -354.838506 0.0212 BFGS: 118 14:31:28 -354.838973 0.0202 BFGS: 119 14:31:28 -354.839410 0.0166 BFGS: 120 14:31:28 -354.839726 0.0128 BFGS: 121 14:31:28 -354.839926 0.0090 BFGS: 122 14:31:28 -354.840052 0.0063 BFGS: 123 14:31:28 -354.840133 0.0053 BFGS: 124 14:31:28 -354.840187 0.0044 BFGS: 125 14:31:28 -354.840222 0.0042 BFGS: 126 14:31:28 -354.840241 0.0028 BFGS: 127 14:31:28 -354.840250 0.0022 BFGS: 128 14:31:28 -354.840255 0.0018 BFGS: 129 14:31:28 -354.840259 0.0014 BFGS: 130 14:31:28 -354.840263 0.0016 BFGS: 131 14:31:28 -354.840265 0.0013 BFGS: 132 14:31:29 -354.840267 0.0009 BFGS: 133 14:31:29 -354.840269 0.0009 BFGS: 134 14:31:29 -354.840270 0.0007 BFGS: 135 14:31:29 -354.840270 0.0007 BFGS: 136 14:31:29 -354.840271 0.0006 BFGS: 137 14:31:29 -354.840271 0.0003 BFGS: 138 14:31:29 -354.840271 0.0002 BFGS: 139 14:31:29 -354.840271 0.0001 BFGS: 140 14:31:29 -354.840271 0.0001 BFGS: 141 14:31:29 -354.840271 0.0001 BFGS: 142 14:31:29 -354.840271 0.0001 BFGS: 143 14:31:30 -354.840271 0.0001 BFGS: 144 14:31:30 -354.840271 0.0001 BFGS: 145 14:31:30 -354.840271 0.0000 BFGS: 146 14:31:30 -354.840271 0.0000 BFGS: 147 14:31:30 -354.840271 0.0000 BFGS: 148 14:31:30 -354.840271 0.0000 BFGS: 149 14:31:30 -354.840271 0.0000 BFGS: 150 14:31:30 -354.840271 0.0000 BFGS: 151 14:31:30 -354.840271 0.0000 BFGS: 152 14:31:30 -354.840271 0.0000 BFGS: 153 14:31:30 -354.840271 0.0000 BFGS: 154 14:31:30 -354.840271 0.0000 BFGS: 155 14:31:31 -354.840271 0.0000 BFGS: 156 14:31:31 -354.840271 0.0000 BFGS: 157 14:31:31 -354.840271 0.0000 BFGS: 158 14:31:31 -354.840271 0.0000 BFGS: 159 14:31:31 -354.840271 0.0000 BFGS: 160 14:31:31 -354.840271 0.0000 BFGS: 161 14:31:31 -354.840271 0.0000 BFGS: 162 14:31:31 -354.840271 0.0000 BFGS: 163 14:31:31 -354.840271 0.0000 BFGS: 164 14:31:31 -354.840271 0.0000 Minimization converged after 164 steps. Maximum force component: 9.34414663236358e-09 eV/Angstrom Maximum stress component: 2.1304173251235433e-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 = [[4.92512864e-33 1.28100186e-36 1.69993488e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.14844996e-33 1.89566839e-01 9.46446261e-01] [0.00000000e+00 8.10433161e-01 9.46446261e-01] [3.10433161e-01 5.00000000e-01 4.46446261e-01] [6.89566839e-01 5.00000000e-01 4.46446261e-01] [5.00000000e-01 6.89566839e-01 5.53553739e-01] [5.00000000e-01 3.10433161e-01 5.53553739e-01] [1.89566839e-01 7.18802657e-33 5.35537392e-02] [8.10433161e-01 8.48422808e-33 5.35537392e-02] [0.00000000e+00 1.28328142e-01 8.51606096e-01] [1.07621293e-32 8.71671858e-01 8.51606096e-01] [3.71671858e-01 5.00000000e-01 3.51606096e-01] [6.28328142e-01 5.00000000e-01 3.51606096e-01] [5.00000000e-01 6.28328142e-01 6.48393904e-01] [5.00000000e-01 3.71671858e-01 6.48393904e-01] [1.28328142e-01 0.00000000e+00 1.48393904e-01] [8.71671858e-01 0.00000000e+00 1.48393904e-01] [4.89279361e-33 3.79943533e-01 5.21426244e-01] [0.00000000e+00 6.20056467e-01 5.21426244e-01] [1.20056467e-01 5.00000000e-01 2.14262441e-02] [8.79943533e-01 5.00000000e-01 2.14262441e-02] [5.00000000e-01 8.79943533e-01 9.78573756e-01] [5.00000000e-01 1.20056467e-01 9.78573756e-01] [3.79943533e-01 0.00000000e+00 4.78573756e-01] [6.20056467e-01 7.38442074e-33 4.78573756e-01] [6.01796256e-33 2.33419264e-01 5.99453945e-01] [0.00000000e+00 7.66580736e-01 5.99453945e-01] [2.66580736e-01 5.00000000e-01 9.94539453e-02] [7.33419264e-01 5.00000000e-01 9.94539453e-02] [5.00000000e-01 7.33419264e-01 9.00546055e-01] [5.00000000e-01 2.66580736e-01 9.00546055e-01] [2.33419264e-01 0.00000000e+00 4.00546055e-01] [7.66580736e-01 0.00000000e+00 4.00546055e-01] [7.75214024e-33 3.76334503e-01 6.73968574e-01] [1.57055192e-32 6.23665497e-01 6.73968574e-01] [1.23665497e-01 5.00000000e-01 1.73968574e-01] [8.76334503e-01 5.00000000e-01 1.73968574e-01] [5.00000000e-01 8.76334503e-01 8.26031426e-01] [5.00000000e-01 1.23665497e-01 8.26031426e-01] [3.76334503e-01 0.00000000e+00 3.26031426e-01] [6.23665497e-01 0.00000000e+00 3.26031426e-01] [1.85244655e-01 3.16402534e-01 4.71098692e-01] [8.14755345e-01 6.83597466e-01 4.71098692e-01] [1.83597466e-01 6.85244655e-01 9.71098692e-01] [8.16402534e-01 3.14755345e-01 9.71098692e-01] [3.14755345e-01 8.16402534e-01 2.89013083e-02] [6.85244655e-01 1.83597466e-01 2.89013083e-02] [3.16402534e-01 1.85244655e-01 5.28901308e-01] [6.83597466e-01 8.14755345e-01 5.28901308e-01] [3.14755345e-01 1.83597466e-01 2.89013083e-02] [6.85244655e-01 8.16402534e-01 2.89013083e-02] [3.16402534e-01 8.14755345e-01 5.28901308e-01] [6.83597466e-01 1.85244655e-01 5.28901308e-01] [1.85244655e-01 6.83597466e-01 4.71098692e-01] [8.14755345e-01 3.16402534e-01 4.71098692e-01] [1.83597466e-01 3.14755345e-01 9.71098692e-01] [8.16402534e-01 6.85244655e-01 9.71098692e-01] [2.04023380e-01 1.20698199e-01 6.09549288e-01] [7.95976620e-01 8.79301801e-01 6.09549288e-01] [3.79301801e-01 7.04023380e-01 1.09549288e-01] [6.20698199e-01 2.95976620e-01 1.09549288e-01] [2.95976620e-01 6.20698199e-01 8.90450712e-01] [7.04023380e-01 3.79301801e-01 8.90450712e-01] [1.20698199e-01 2.04023380e-01 3.90450712e-01] [8.79301801e-01 7.95976620e-01 3.90450712e-01] [2.95976620e-01 3.79301801e-01 8.90450712e-01] [7.04023380e-01 6.20698199e-01 8.90450712e-01] [1.20698199e-01 7.95976620e-01 3.90450712e-01] [8.79301801e-01 2.04023380e-01 3.90450712e-01] [2.04023380e-01 8.79301801e-01 6.09549288e-01] [7.95976620e-01 1.20698199e-01 6.09549288e-01] [3.79301801e-01 2.95976620e-01 1.09549288e-01] [6.20698199e-01 7.04023380e-01 1.09549288e-01] [3.21560522e-01 2.38233076e-01 6.81070965e-01] [6.78439478e-01 7.61766924e-01 6.81070965e-01] [2.61766924e-01 8.21560522e-01 1.81070965e-01] [7.38233076e-01 1.78439478e-01 1.81070965e-01] [1.78439478e-01 7.38233076e-01 8.18929035e-01] [8.21560522e-01 2.61766924e-01 8.18929035e-01] [2.38233076e-01 3.21560522e-01 3.18929035e-01] [7.61766924e-01 6.78439478e-01 3.18929035e-01] [1.78439478e-01 2.61766924e-01 8.18929035e-01] [8.21560522e-01 7.38233076e-01 8.18929035e-01] [2.38233076e-01 6.78439478e-01 3.18929035e-01] [7.61766924e-01 3.21560522e-01 3.18929035e-01] [3.21560522e-01 7.61766924e-01 6.81070965e-01] [6.78439478e-01 2.38233076e-01 6.81070965e-01] [2.61766924e-01 1.78439478e-01 1.81070965e-01] [7.38233076e-01 8.21560522e-01 1.81070965e-01] [1.80725433e-01 3.83965536e-01 7.30926064e-01] [8.19274567e-01 6.16034464e-01 7.30926064e-01] [1.16034464e-01 6.80725433e-01 2.30926064e-01] [8.83965536e-01 3.19274567e-01 2.30926064e-01] [3.19274567e-01 8.83965536e-01 7.69073936e-01] [6.80725433e-01 1.16034464e-01 7.69073936e-01] [3.83965536e-01 1.80725433e-01 2.69073936e-01] [6.16034464e-01 8.19274567e-01 2.69073936e-01] [3.19274567e-01 1.16034464e-01 7.69073936e-01] [6.80725433e-01 8.83965536e-01 7.69073936e-01] [3.83965536e-01 8.19274567e-01 2.69073936e-01] [6.16034464e-01 1.80725433e-01 2.69073936e-01] [1.80725433e-01 6.16034464e-01 7.30926064e-01] [8.19274567e-01 3.83965536e-01 7.30926064e-01] [1.16034464e-01 3.19274567e-01 2.30926064e-01] [8.83965536e-01 6.80725433e-01 2.30926064e-01]] cellpar = Cell([[9.80645178507225, -1.770940555898515e-36, -8.333241530778524e-39], [-3.252301929315177e-37, 9.806451785072246, -8.671344241951141e-18], [7.252318039072656e-38, -2.090218807078323e-17, 23.055739495722026]]) forces = [[ 4.83495402e-31 -8.73141106e-68 -4.10860529e-70] [ 4.83495402e-31 5.15278719e-49 -5.68367860e-31] [ 1.20873851e-31 -3.78179693e-09 4.37562708e-09] [-2.41747701e-31 3.78179693e-09 4.37562708e-09] [ 3.78179693e-09 -3.96703680e-27 4.37562708e-09] [-3.78179693e-09 -3.96703680e-27 4.37562708e-09] [ 2.41747701e-31 -3.78179693e-09 -4.37562708e-09] [ 3.62621552e-31 3.78179693e-09 -4.37562708e-09] [-3.78179693e-09 3.96715768e-27 -4.37562708e-09] [ 3.78179693e-09 3.96691593e-27 -4.37562708e-09] [-3.08052807e-46 9.34414663e-09 5.86564225e-10] [ 3.11742951e-46 -9.34414663e-09 5.86564225e-10] [-9.34414663e-09 -5.31775428e-28 5.86564225e-10] [ 9.34414663e-09 -5.31896302e-28 5.86564225e-10] [ 4.23058477e-31 9.34414663e-09 -5.86564225e-10] [ 3.08052807e-46 -9.34414663e-09 -5.86564225e-10] [ 9.34414663e-09 5.32017176e-28 -5.86564225e-10] [-9.34414663e-09 5.31684773e-28 -5.86564225e-10] [-9.66990804e-31 -2.49760999e-09 1.09081421e-09] [-9.66990804e-31 2.49760999e-09 1.09081421e-09] [ 2.49760999e-09 -9.89408784e-28 1.09081421e-09] [-2.49760999e-09 -9.88925289e-28 1.09081421e-09] [-9.66990804e-31 -2.49760999e-09 -1.09081421e-09] [-8.62642565e-47 2.49760999e-09 -1.09081421e-09] [-2.49760999e-09 9.89408784e-28 -1.09081421e-09] [ 2.49760999e-09 9.88925289e-28 -1.09081421e-09] [ 6.64806178e-31 1.67063283e-09 9.81643148e-10] [-1.14830158e-30 -1.67063283e-09 9.81643148e-10] [-1.67063283e-09 -8.89709742e-28 9.81643148e-10] [ 1.67063283e-09 -8.89347120e-28 9.81643148e-10] [-5.84942210e-47 1.67063283e-09 -9.81643148e-10] [ 9.66990804e-31 -1.67063283e-09 -9.81643148e-10] [ 1.67063283e-09 8.89830616e-28 -9.81643148e-10] [-1.67063283e-09 8.89830616e-28 -9.81643148e-10] [-9.55231175e-47 2.60445335e-09 -2.90779169e-09] [ 7.72298589e-47 -2.60445335e-09 -2.90779169e-09] [-2.60445335e-09 2.63594387e-27 -2.90779169e-09] [ 2.60445335e-09 2.63594387e-27 -2.90779169e-09] [ 9.66990804e-31 2.60445335e-09 2.90779169e-09] [ 7.25243103e-31 -2.60445335e-09 2.90779169e-09] [ 2.60445335e-09 -2.63715261e-27 2.90779169e-09] [-2.60445335e-09 -2.63521862e-27 2.90779169e-09] [-5.95116913e-10 3.76101241e-09 -4.61616027e-10] [ 5.95116913e-10 -3.76101241e-09 -4.61616027e-10] [-3.76101241e-09 -5.95116913e-10 -4.61616027e-10] [ 3.76101241e-09 5.95116913e-10 -4.61616027e-10] [ 5.95116913e-10 3.76101241e-09 4.61616027e-10] [-5.95116913e-10 -3.76101241e-09 4.61616027e-10] [ 3.76101241e-09 -5.95116913e-10 4.61616027e-10] [-3.76101241e-09 5.95116913e-10 4.61616027e-10] [ 5.95116913e-10 -3.76101241e-09 4.61616027e-10] [-5.95116913e-10 3.76101241e-09 4.61616027e-10] [ 3.76101241e-09 5.95116913e-10 4.61616027e-10] [-3.76101241e-09 -5.95116913e-10 4.61616027e-10] [-5.95116913e-10 -3.76101241e-09 -4.61616027e-10] [ 5.95116913e-10 3.76101241e-09 -4.61616027e-10] [-3.76101241e-09 5.95116913e-10 -4.61616027e-10] [ 3.76101241e-09 -5.95116913e-10 -4.61616027e-10] [ 2.42331843e-11 1.76874004e-09 1.73575218e-09] [-2.42331843e-11 -1.76874004e-09 1.73575218e-09] [-1.76874004e-09 2.42331843e-11 1.73575218e-09] [ 1.76874004e-09 -2.42331843e-11 1.73575218e-09] [-2.42331843e-11 1.76874004e-09 -1.73575218e-09] [ 2.42331843e-11 -1.76874004e-09 -1.73575218e-09] [ 1.76874004e-09 2.42331843e-11 -1.73575218e-09] [-1.76874004e-09 -2.42331843e-11 -1.73575218e-09] [-2.42331843e-11 -1.76874004e-09 -1.73575218e-09] [ 2.42331843e-11 1.76874004e-09 -1.73575218e-09] [ 1.76874004e-09 -2.42331843e-11 -1.73575218e-09] [-1.76874004e-09 2.42331843e-11 -1.73575218e-09] [ 2.42331843e-11 -1.76874004e-09 1.73575218e-09] [-2.42331843e-11 1.76874004e-09 1.73575218e-09] [-1.76874004e-09 -2.42331843e-11 1.73575218e-09] [ 1.76874004e-09 2.42331843e-11 1.73575218e-09] [-2.63529015e-09 -4.55231073e-10 3.11962798e-09] [ 2.63529015e-09 4.55231073e-10 3.11962798e-09] [ 4.55231073e-10 -2.63529015e-09 3.11962798e-09] [-4.55231073e-10 2.63529015e-09 3.11962798e-09] [ 2.63529015e-09 -4.55231073e-10 -3.11962798e-09] [-2.63529015e-09 4.55231073e-10 -3.11962798e-09] [-4.55231073e-10 -2.63529015e-09 -3.11962798e-09] [ 4.55231073e-10 2.63529015e-09 -3.11962798e-09] [ 2.63529015e-09 4.55231073e-10 -3.11962798e-09] [-2.63529015e-09 -4.55231073e-10 -3.11962798e-09] [-4.55231073e-10 2.63529015e-09 -3.11962798e-09] [ 4.55231073e-10 -2.63529015e-09 -3.11962798e-09] [-2.63529015e-09 4.55231073e-10 3.11962798e-09] [ 2.63529015e-09 -4.55231073e-10 3.11962798e-09] [ 4.55231073e-10 2.63529015e-09 3.11962798e-09] [-4.55231073e-10 -2.63529015e-09 3.11962798e-09] [ 1.25350662e-09 6.11167412e-09 1.69257472e-09] [-1.25350662e-09 -6.11167412e-09 1.69257472e-09] [-6.11167412e-09 1.25350662e-09 1.69257472e-09] [ 6.11167412e-09 -1.25350662e-09 1.69257472e-09] [-1.25350662e-09 6.11167412e-09 -1.69257472e-09] [ 1.25350662e-09 -6.11167412e-09 -1.69257472e-09] [ 6.11167412e-09 1.25350662e-09 -1.69257472e-09] [-6.11167412e-09 -1.25350662e-09 -1.69257472e-09] [-1.25350662e-09 -6.11167412e-09 -1.69257472e-09] [ 1.25350662e-09 6.11167412e-09 -1.69257472e-09] [ 6.11167412e-09 -1.25350662e-09 -1.69257472e-09] [-6.11167412e-09 1.25350662e-09 -1.69257472e-09] [ 1.25350662e-09 -6.11167412e-09 1.69257472e-09] [-1.25350662e-09 6.11167412e-09 1.69257472e-09] [-6.11167412e-09 -1.25350662e-09 1.69257472e-09] [ 6.11167412e-09 1.25350662e-09 1.69257472e-09]] stress = [-2.13041733e-11 -2.13041733e-11 -8.66653215e-12 -1.52246319e-28 -8.36740528e-50 2.99319057e-65] energy per atom = -3.3475497299940153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0