element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_65_ehnopq2r_gopr Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.9729', '0.75999979', '0.40039741', '0.7313336', '0.82631928', '0.78368714', '0.2456277', '0.78028656', '0.17541145', '0.85088729', '0.29483481', '0.18054065', '0.40976881', '0.8271807', '0.70205104', '0.90283408', '0.77766497', '0.3984943', '0.40905487', '0.25170356', '0.86964889', '0.73249458', '0.17602802', '0.91769339', '0.80116456', '0.29383603'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.82631928 0. 0.5 ] [0. 0.78368714 0.2456277 ] [0.78028656 0. 0.17541145] [0.68054065 0.90976881 0. ] [0.40283408 0.27766497 0.5 ] [0.8984943 0.90905487 0.25170356] [0.36964889 0.23249458 0.17602802] [0.7313336 0. 0. ] [0.85088729 0. 0.29483481] [0.3271807 0.20205104 0. ] [0.41769339 0.30116456 0.29383603]] spacegroup = 65 cell = [[18.9729, 0, 0], [0, 14.4194, 0], [0, 0, 7.5967]] ========================================= Step Time Energy fmax BFGS: 0 23:44:11 -166.941281 0.3583 BFGS: 1 23:44:11 -166.995271 0.3286 BFGS: 2 23:44:11 -167.142587 0.1589 BFGS: 3 23:44:11 -167.152114 0.1570 BFGS: 4 23:44:11 -167.198557 0.1430 BFGS: 5 23:44:11 -167.203505 0.1433 BFGS: 6 23:44:11 -167.218493 0.1468 BFGS: 7 23:44:11 -167.230879 0.1508 BFGS: 8 23:44:11 -167.244827 0.1556 BFGS: 9 23:44:11 -167.254812 0.1579 BFGS: 10 23:44:11 -167.266997 0.1590 BFGS: 11 23:44:11 -167.281511 0.1590 BFGS: 12 23:44:11 -167.296134 0.1582 BFGS: 13 23:44:11 -167.307483 0.1573 BFGS: 14 23:44:11 -167.317821 0.1568 BFGS: 15 23:44:11 -167.330155 0.1565 BFGS: 16 23:44:11 -167.342745 0.1565 BFGS: 17 23:44:12 -167.353853 0.1566 BFGS: 18 23:44:12 -167.363532 0.1564 BFGS: 19 23:44:12 -167.373231 0.1560 BFGS: 20 23:44:12 -167.383849 0.1552 BFGS: 21 23:44:12 -167.395121 0.1542 BFGS: 22 23:44:12 -167.406564 0.1530 BFGS: 23 23:44:12 -167.417753 0.1516 BFGS: 24 23:44:12 -167.428214 0.1500 BFGS: 25 23:44:12 -167.437867 0.1482 BFGS: 26 23:44:12 -167.446698 0.1462 BFGS: 27 23:44:12 -167.454750 0.1439 BFGS: 28 23:44:12 -167.462122 0.1413 BFGS: 29 23:44:12 -167.468946 0.1385 BFGS: 30 23:44:12 -167.475370 0.1355 BFGS: 31 23:44:12 -167.481543 0.1322 BFGS: 32 23:44:12 -167.487599 0.1287 BFGS: 33 23:44:12 -167.493654 0.1250 BFGS: 34 23:44:12 -167.499800 0.1210 BFGS: 35 23:44:12 -167.506092 0.1167 BFGS: 36 23:44:12 -167.512569 0.1123 BFGS: 37 23:44:12 -167.519253 0.1076 BFGS: 38 23:44:12 -167.526140 0.1027 BFGS: 39 23:44:12 -167.533210 0.0976 BFGS: 40 23:44:12 -167.540429 0.0922 BFGS: 41 23:44:12 -167.547754 0.0979 BFGS: 42 23:44:12 -167.555128 0.1026 BFGS: 43 23:44:12 -167.562482 0.1053 BFGS: 44 23:44:12 -167.569758 0.1060 BFGS: 45 23:44:12 -167.576898 0.1041 BFGS: 46 23:44:12 -167.583842 0.0997 BFGS: 47 23:44:12 -167.590525 0.0988 BFGS: 48 23:44:12 -167.596883 0.0928 BFGS: 49 23:44:12 -167.602855 0.0797 BFGS: 50 23:44:12 -167.608335 0.0546 BFGS: 51 23:44:12 -167.611950 0.0553 BFGS: 52 23:44:12 -167.614930 0.0462 BFGS: 53 23:44:12 -167.616934 0.0322 BFGS: 54 23:44:12 -167.617925 0.0244 BFGS: 55 23:44:13 -167.618916 0.0242 BFGS: 56 23:44:13 -167.620131 0.0228 BFGS: 57 23:44:13 -167.621217 0.0248 BFGS: 58 23:44:13 -167.621916 0.0211 BFGS: 59 23:44:13 -167.622391 0.0217 BFGS: 60 23:44:13 -167.622851 0.0214 BFGS: 61 23:44:13 -167.623335 0.0202 BFGS: 62 23:44:13 -167.623835 0.0190 BFGS: 63 23:44:13 -167.624451 0.0217 BFGS: 64 23:44:13 -167.625350 0.0233 BFGS: 65 23:44:13 -167.626510 0.0241 BFGS: 66 23:44:13 -167.627543 0.0236 BFGS: 67 23:44:13 -167.628153 0.0188 BFGS: 68 23:44:13 -167.628504 0.0163 BFGS: 69 23:44:13 -167.628776 0.0164 BFGS: 70 23:44:13 -167.628972 0.0157 BFGS: 71 23:44:13 -167.629083 0.0163 BFGS: 72 23:44:13 -167.629162 0.0173 BFGS: 73 23:44:13 -167.629259 0.0179 BFGS: 74 23:44:13 -167.629377 0.0176 BFGS: 75 23:44:13 -167.629485 0.0167 BFGS: 76 23:44:13 -167.629576 0.0156 BFGS: 77 23:44:13 -167.629678 0.0148 BFGS: 78 23:44:13 -167.629824 0.0143 BFGS: 79 23:44:13 -167.630011 0.0147 BFGS: 80 23:44:13 -167.630211 0.0159 BFGS: 81 23:44:13 -167.630420 0.0173 BFGS: 82 23:44:13 -167.630687 0.0185 BFGS: 83 23:44:13 -167.631070 0.0190 BFGS: 84 23:44:13 -167.631548 0.0180 BFGS: 85 23:44:13 -167.632015 0.0173 BFGS: 86 23:44:13 -167.632422 0.0190 BFGS: 87 23:44:13 -167.632844 0.0155 BFGS: 88 23:44:13 -167.633356 0.0193 BFGS: 89 23:44:13 -167.633916 0.0222 BFGS: 90 23:44:13 -167.634424 0.0199 BFGS: 91 23:44:14 -167.634837 0.0128 BFGS: 92 23:44:14 -167.635178 0.0123 BFGS: 93 23:44:14 -167.635448 0.0121 BFGS: 94 23:44:14 -167.635649 0.0112 BFGS: 95 23:44:14 -167.635828 0.0123 BFGS: 96 23:44:14 -167.636020 0.0103 BFGS: 97 23:44:14 -167.636202 0.0087 BFGS: 98 23:44:14 -167.636341 0.0093 BFGS: 99 23:44:14 -167.636458 0.0098 BFGS: 100 23:44:14 -167.636600 0.0094 BFGS: 101 23:44:14 -167.636787 0.0105 BFGS: 102 23:44:14 -167.636968 0.0097 BFGS: 103 23:44:14 -167.637083 0.0100 BFGS: 104 23:44:14 -167.637155 0.0090 BFGS: 105 23:44:14 -167.637230 0.0071 BFGS: 106 23:44:14 -167.637316 0.0067 BFGS: 107 23:44:14 -167.637396 0.0077 BFGS: 108 23:44:14 -167.637466 0.0081 BFGS: 109 23:44:14 -167.637559 0.0082 BFGS: 110 23:44:14 -167.637734 0.0096 BFGS: 111 23:44:14 -167.638058 0.0103 BFGS: 112 23:44:14 -167.638534 0.0174 BFGS: 113 23:44:14 -167.638981 0.0214 BFGS: 114 23:44:14 -167.639221 0.0165 BFGS: 115 23:44:14 -167.639311 0.0086 BFGS: 116 23:44:14 -167.639350 0.0056 BFGS: 117 23:44:14 -167.639372 0.0045 BFGS: 118 23:44:14 -167.639384 0.0033 BFGS: 119 23:44:14 -167.639393 0.0027 BFGS: 120 23:44:14 -167.639400 0.0016 BFGS: 121 23:44:14 -167.639404 0.0013 BFGS: 122 23:44:14 -167.639405 0.0012 BFGS: 123 23:44:14 -167.639405 0.0012 BFGS: 124 23:44:14 -167.639406 0.0012 BFGS: 125 23:44:15 -167.639406 0.0013 BFGS: 126 23:44:15 -167.639406 0.0013 BFGS: 127 23:44:15 -167.639406 0.0013 BFGS: 128 23:44:15 -167.639407 0.0014 BFGS: 129 23:44:15 -167.639408 0.0014 BFGS: 130 23:44:15 -167.639412 0.0020 BFGS: 131 23:44:15 -167.639420 0.0029 BFGS: 132 23:44:15 -167.639435 0.0033 BFGS: 133 23:44:15 -167.639450 0.0027 BFGS: 134 23:44:15 -167.639459 0.0012 BFGS: 135 23:44:15 -167.639461 0.0006 BFGS: 136 23:44:15 -167.639461 0.0003 BFGS: 137 23:44:15 -167.639461 0.0001 BFGS: 138 23:44:15 -167.639461 0.0000 BFGS: 139 23:44:15 -167.639461 0.0000 BFGS: 140 23:44:15 -167.639461 0.0000 BFGS: 141 23:44:15 -167.639461 0.0000 BFGS: 142 23:44:15 -167.639461 0.0000 BFGS: 143 23:44:15 -167.639461 0.0000 BFGS: 144 23:44:15 -167.639461 0.0000 BFGS: 145 23:44:15 -167.639461 0.0000 BFGS: 146 23:44:15 -167.639461 0.0000 Minimization converged after 146 steps. Maximum force component: 7.1467511021574445e-09 eV/Angstrom Maximum stress component: 7.23544017916305e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.50000000e-01 2.50000000e-01 8.46338254e-35] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 1.02409708e-34] [8.35740279e-01 4.16271937e-36 5.00000000e-01] [1.64259721e-01 2.92991967e-36 5.00000000e-01] [3.35740279e-01 5.00000000e-01 5.00000000e-01] [6.64259721e-01 5.00000000e-01 5.00000000e-01] [4.81218000e-37 7.82130399e-01 2.46329514e-01] [8.49294668e-37 2.17869601e-01 2.46329514e-01] [0.00000000e+00 7.82130399e-01 7.53670486e-01] [0.00000000e+00 2.17869601e-01 7.53670486e-01] [5.00000000e-01 2.82130399e-01 2.46329514e-01] [5.00000000e-01 7.17869601e-01 2.46329514e-01] [5.00000000e-01 2.82130399e-01 7.53670486e-01] [5.00000000e-01 7.17869601e-01 7.53670486e-01] [7.79874788e-01 0.00000000e+00 1.79200092e-01] [2.20125212e-01 0.00000000e+00 1.79200092e-01] [2.20125212e-01 0.00000000e+00 8.20799908e-01] [7.79874788e-01 0.00000000e+00 8.20799908e-01] [2.79874788e-01 5.00000000e-01 1.79200092e-01] [7.20125212e-01 5.00000000e-01 1.79200092e-01] [7.20125212e-01 5.00000000e-01 8.20799908e-01] [2.79874788e-01 5.00000000e-01 8.20799908e-01] [6.81615055e-01 9.09787429e-01 5.49607643e-38] [3.18384945e-01 9.02125707e-02 0.00000000e+00] [3.18384945e-01 9.09787429e-01 4.32892776e-37] [6.81615055e-01 9.02125707e-02 0.00000000e+00] [1.81615055e-01 4.09787429e-01 9.51462869e-37] [8.18384945e-01 5.90212571e-01 0.00000000e+00] [8.18384945e-01 4.09787429e-01 2.27664007e-37] [1.81615055e-01 5.90212571e-01 1.35766876e-37] [4.02727857e-01 2.86278036e-01 5.00000000e-01] [5.97272143e-01 7.13721964e-01 5.00000000e-01] [5.97272143e-01 2.86278036e-01 5.00000000e-01] [4.02727857e-01 7.13721964e-01 5.00000000e-01] [9.02727857e-01 7.86278036e-01 5.00000000e-01] [9.72721427e-02 2.13721964e-01 5.00000000e-01] [9.72721427e-02 7.86278036e-01 5.00000000e-01] [9.02727857e-01 2.13721964e-01 5.00000000e-01] [8.98628270e-01 9.08157192e-01 2.37440945e-01] [1.01371730e-01 9.18428084e-02 2.37440945e-01] [1.01371730e-01 9.08157192e-01 7.62559055e-01] [8.98628270e-01 9.18428084e-02 7.62559055e-01] [3.98628270e-01 4.08157192e-01 2.37440945e-01] [6.01371730e-01 5.91842808e-01 2.37440945e-01] [6.01371730e-01 4.08157192e-01 7.62559055e-01] [3.98628270e-01 5.91842808e-01 7.62559055e-01] [1.01371730e-01 9.18428084e-02 7.62559055e-01] [8.98628270e-01 9.08157192e-01 7.62559055e-01] [8.98628270e-01 9.18428084e-02 2.37440945e-01] [1.01371730e-01 9.08157192e-01 2.37440945e-01] [6.01371730e-01 5.91842808e-01 7.62559055e-01] [3.98628270e-01 4.08157192e-01 7.62559055e-01] [3.98628270e-01 5.91842808e-01 2.37440945e-01] [6.01371730e-01 4.08157192e-01 2.37440945e-01] [3.69468529e-01 2.31166381e-01 1.78063760e-01] [6.30531471e-01 7.68833619e-01 1.78063760e-01] [6.30531471e-01 2.31166381e-01 8.21936240e-01] [3.69468529e-01 7.68833619e-01 8.21936240e-01] [8.69468529e-01 7.31166381e-01 1.78063760e-01] [1.30531471e-01 2.68833619e-01 1.78063760e-01] [1.30531471e-01 7.31166381e-01 8.21936240e-01] [8.69468529e-01 2.68833619e-01 8.21936240e-01] [6.30531471e-01 7.68833619e-01 8.21936240e-01] [3.69468529e-01 2.31166381e-01 8.21936240e-01] [3.69468529e-01 7.68833619e-01 1.78063760e-01] [6.30531471e-01 2.31166381e-01 1.78063760e-01] [1.30531471e-01 2.68833619e-01 8.21936240e-01] [8.69468529e-01 7.31166381e-01 8.21936240e-01] [8.69468529e-01 2.68833619e-01 1.78063760e-01] [1.30531471e-01 7.31166381e-01 1.78063760e-01] [7.32210221e-01 2.73387815e-37 3.23912046e-37] [2.67789779e-01 0.00000000e+00 5.96402761e-37] [2.32210221e-01 5.00000000e-01 0.00000000e+00] [7.67789779e-01 5.00000000e-01 9.67303483e-37] [8.54229456e-01 0.00000000e+00 2.87021652e-01] [1.45770544e-01 1.15712725e-38 2.87021652e-01] [1.45770544e-01 0.00000000e+00 7.12978348e-01] [8.54229456e-01 0.00000000e+00 7.12978348e-01] [3.54229456e-01 5.00000000e-01 2.87021652e-01] [6.45770544e-01 5.00000000e-01 2.87021652e-01] [6.45770544e-01 5.00000000e-01 7.12978348e-01] [3.54229456e-01 5.00000000e-01 7.12978348e-01] [3.27380031e-01 2.01449884e-01 8.29327712e-37] [6.72619969e-01 7.98550116e-01 0.00000000e+00] [6.72619969e-01 2.01449884e-01 5.91175760e-38] [3.27380031e-01 7.98550116e-01 1.16626856e-36] [8.27380031e-01 7.01449884e-01 1.35308151e-36] [1.72619969e-01 2.98550116e-01 0.00000000e+00] [1.72619969e-01 7.01449884e-01 0.00000000e+00] [8.27380031e-01 2.98550116e-01 9.76772763e-37] [4.18160521e-01 3.02782136e-01 2.89058057e-01] [5.81839479e-01 6.97217864e-01 2.89058057e-01] [5.81839479e-01 3.02782136e-01 7.10941943e-01] [4.18160521e-01 6.97217864e-01 7.10941943e-01] [9.18160521e-01 8.02782136e-01 2.89058057e-01] [8.18394794e-02 1.97217864e-01 2.89058057e-01] [8.18394794e-02 8.02782136e-01 7.10941943e-01] [9.18160521e-01 1.97217864e-01 7.10941943e-01] [5.81839479e-01 6.97217864e-01 7.10941943e-01] [4.18160521e-01 3.02782136e-01 7.10941943e-01] [4.18160521e-01 6.97217864e-01 2.89058057e-01] [5.81839479e-01 3.02782136e-01 2.89058057e-01] [8.18394794e-02 1.97217864e-01 7.10941943e-01] [9.18160521e-01 8.02782136e-01 7.10941943e-01] [9.18160521e-01 1.97217864e-01 2.89058057e-01] [8.18394794e-02 8.02782136e-01 2.89058057e-01]] cellpar = Cell([[18.746055817706775, -1.985133634137429e-37, 0.0], [2.3755164947649327e-37, 14.28221928329651, 0.0], [0.0, 0.0, 7.391022182061467]]) forces = [[ 0.00000000e+00 0.00000000e+00 3.55864774e-34] [ 4.62125955e-31 -4.89373224e-69 0.00000000e+00] [-2.31062978e-31 2.44686612e-69 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.56539844e-09 1.65769543e-47 0.00000000e+00] [ 1.56539844e-09 -1.65769543e-47 0.00000000e+00] [-1.56539844e-09 1.65769543e-47 0.00000000e+00] [ 1.56539844e-09 -1.65769543e-47 0.00000000e+00] [ 9.74943913e-48 5.86161484e-10 4.16735530e-09] [-9.74943913e-48 -5.86161484e-10 4.16735530e-09] [ 9.74943913e-48 5.86161484e-10 -4.16735530e-09] [-9.74943913e-48 -5.86161484e-10 -4.16735530e-09] [ 9.74943913e-48 5.86161484e-10 4.16735530e-09] [-9.74943913e-48 -5.86161484e-10 4.16735530e-09] [ 9.74943913e-48 5.86161484e-10 -4.16735530e-09] [-9.74943913e-48 -5.86161484e-10 -4.16735530e-09] [ 6.46379078e-10 2.75065538e-33 3.36978517e-09] [-6.46379078e-10 -7.65026027e-33 3.36978517e-09] [-6.46379078e-10 5.50131076e-33 -3.36978517e-09] [ 6.46379078e-10 7.56430229e-33 -3.36978517e-09] [ 6.46379078e-10 2.75065538e-33 3.36978517e-09] [-6.46379078e-10 -8.25196614e-33 3.36978517e-09] [-6.46379078e-10 -4.98556287e-33 -3.36978517e-09] [ 6.46379078e-10 2.75065538e-33 -3.36978517e-09] [ 4.08405003e-10 -1.53504521e-09 0.00000000e+00] [-4.08405003e-10 1.53504521e-09 0.00000000e+00] [-4.08405003e-10 -1.53504521e-09 0.00000000e+00] [ 4.08405003e-10 1.53504521e-09 0.00000000e+00] [ 4.08405003e-10 -1.53504521e-09 0.00000000e+00] [-4.08405003e-10 1.53504521e-09 0.00000000e+00] [-4.08405003e-10 -1.53504521e-09 0.00000000e+00] [ 4.08405003e-10 1.53504521e-09 0.00000000e+00] [ 3.24394753e-10 8.55613627e-10 0.00000000e+00] [-3.24394753e-10 -8.55613627e-10 0.00000000e+00] [-3.24394753e-10 8.55613627e-10 0.00000000e+00] [ 3.24394753e-10 -8.55613627e-10 0.00000000e+00] [ 3.24394753e-10 8.55613627e-10 0.00000000e+00] [-3.24394753e-10 -8.55613627e-10 0.00000000e+00] [-3.24394753e-10 8.55613627e-10 0.00000000e+00] [ 3.24394753e-10 -8.55613627e-10 0.00000000e+00] [-2.26200639e-09 2.69368139e-11 2.78203120e-09] [ 2.26200639e-09 -2.69368139e-11 2.78203120e-09] [ 2.26200639e-09 2.69368139e-11 -2.78203120e-09] [-2.26200639e-09 -2.69368139e-11 -2.78203120e-09] [-2.26200639e-09 2.69368139e-11 2.78203120e-09] [ 2.26200639e-09 -2.69368139e-11 2.78203120e-09] [ 2.26200639e-09 2.69368139e-11 -2.78203120e-09] [-2.26200639e-09 -2.69368139e-11 -2.78203120e-09] [ 2.26200639e-09 -2.69368139e-11 -2.78203120e-09] [-2.26200639e-09 2.69368139e-11 -2.78203120e-09] [-2.26200639e-09 -2.69368139e-11 2.78203120e-09] [ 2.26200639e-09 2.69368139e-11 2.78203120e-09] [ 2.26200639e-09 -2.69368139e-11 -2.78203120e-09] [-2.26200639e-09 2.69368139e-11 -2.78203120e-09] [-2.26200639e-09 -2.69368139e-11 2.78203120e-09] [ 2.26200639e-09 2.69368139e-11 2.78203120e-09] [ 3.70175377e-10 1.45194498e-09 3.39907262e-09] [-3.70175377e-10 -1.45194498e-09 3.39907262e-09] [-3.70175377e-10 1.45194498e-09 -3.39907262e-09] [ 3.70175377e-10 -1.45194498e-09 -3.39907262e-09] [ 3.70175377e-10 1.45194498e-09 3.39907262e-09] [-3.70175377e-10 -1.45194498e-09 3.39907262e-09] [-3.70175377e-10 1.45194498e-09 -3.39907262e-09] [ 3.70175377e-10 -1.45194498e-09 -3.39907262e-09] [-3.70175377e-10 -1.45194498e-09 -3.39907262e-09] [ 3.70175377e-10 1.45194498e-09 -3.39907262e-09] [ 3.70175377e-10 -1.45194498e-09 3.39907262e-09] [-3.70175377e-10 1.45194498e-09 3.39907262e-09] [-3.70175377e-10 -1.45194498e-09 -3.39907262e-09] [ 3.70175377e-10 1.45194498e-09 -3.39907262e-09] [ 3.70175377e-10 -1.45194498e-09 3.39907262e-09] [-3.70175377e-10 1.45194498e-09 3.39907262e-09] [-2.99859448e-09 3.17539370e-47 0.00000000e+00] [ 2.99859448e-09 -3.17539370e-47 0.00000000e+00] [-2.99859448e-09 3.17539370e-47 0.00000000e+00] [ 2.99859448e-09 1.76041944e-31 0.00000000e+00] [ 3.75985621e-09 1.10026215e-32 -5.48099783e-09] [-3.75985621e-09 -5.50131076e-33 -5.48099783e-09] [-3.75985621e-09 5.50131076e-33 5.48099783e-09] [ 3.75985621e-09 -1.10026215e-32 5.48099783e-09] [ 3.75985621e-09 -3.98153996e-47 -5.48099783e-09] [-3.75985621e-09 3.98153996e-47 -5.48099783e-09] [-3.75985621e-09 3.98153996e-47 5.48099783e-09] [ 3.75985621e-09 -3.98153996e-47 5.48099783e-09] [ 3.37790151e-09 -1.12634391e-09 0.00000000e+00] [-3.37790151e-09 1.12634391e-09 0.00000000e+00] [-3.37790151e-09 -1.12634391e-09 0.00000000e+00] [ 3.37790151e-09 1.12634391e-09 0.00000000e+00] [ 3.37790151e-09 -1.12634391e-09 0.00000000e+00] [-3.37790151e-09 1.12634391e-09 0.00000000e+00] [-3.37790151e-09 -1.12634391e-09 0.00000000e+00] [ 3.37790151e-09 1.12634391e-09 0.00000000e+00] [ 1.99207630e-09 -2.33902936e-09 -7.14675110e-09] [-1.99207630e-09 2.33902936e-09 -7.14675110e-09] [-1.99207630e-09 -2.33902936e-09 7.14675110e-09] [ 1.99207630e-09 2.33902936e-09 7.14675110e-09] [ 1.99207630e-09 -2.33902936e-09 -7.14675110e-09] [-1.99207630e-09 2.33902936e-09 -7.14675110e-09] [-1.99207630e-09 -2.33902936e-09 7.14675110e-09] [ 1.99207630e-09 2.33902936e-09 7.14675110e-09] [-1.99207630e-09 2.33902936e-09 7.14675110e-09] [ 1.99207630e-09 -2.33902936e-09 7.14675110e-09] [ 1.99207630e-09 2.33902936e-09 -7.14675110e-09] [-1.99207630e-09 -2.33902936e-09 -7.14675110e-09] [-1.99207630e-09 2.33902936e-09 7.14675110e-09] [ 1.99207630e-09 -2.33902936e-09 7.14675110e-09] [ 1.99207630e-09 2.33902936e-09 -7.14675110e-09] [-1.99207630e-09 -2.33902936e-09 -7.14675110e-09]] stress = [ 9.28350033e-12 7.23544018e-11 2.85630378e-12 0.00000000e+00 0.00000000e+00 -9.20756626e-35] energy per atom = -1.5522172346052325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0