element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 08:37:07 -1932.614801 2.1889 BFGS: 1 08:37:07 -1935.141822 0.9517 BFGS: 2 08:37:08 -1936.059339 0.5847 BFGS: 3 08:37:08 -1936.364577 0.4159 BFGS: 4 08:37:08 -1936.510843 0.2682 BFGS: 5 08:37:08 -1936.564042 0.2737 BFGS: 6 08:37:08 -1936.614813 0.2729 BFGS: 7 08:37:08 -1936.673780 0.2732 BFGS: 8 08:37:08 -1936.766266 0.2801 BFGS: 9 08:37:08 -1936.867292 0.2978 BFGS: 10 08:37:08 -1936.958544 0.3216 BFGS: 11 08:37:08 -1937.030174 0.3491 BFGS: 12 08:37:08 -1937.069709 0.3692 BFGS: 13 08:37:09 -1937.096976 0.3791 BFGS: 14 08:37:09 -1937.138539 0.3892 BFGS: 15 08:37:09 -1937.178698 0.3935 BFGS: 16 08:37:09 -1937.216875 0.3927 BFGS: 17 08:37:09 -1937.254178 0.3893 BFGS: 18 08:37:09 -1937.290782 0.3844 BFGS: 19 08:37:09 -1937.326763 0.3787 BFGS: 20 08:37:09 -1937.362114 0.3725 BFGS: 21 08:37:09 -1937.396858 0.3657 BFGS: 22 08:37:09 -1937.430377 0.3587 BFGS: 23 08:37:09 -1937.462635 0.3514 BFGS: 24 08:37:10 -1937.493254 0.3439 BFGS: 25 08:37:10 -1937.521904 0.3363 BFGS: 26 08:37:10 -1937.548278 0.3287 BFGS: 27 08:37:10 -1937.572196 0.3209 BFGS: 28 08:37:10 -1937.593398 0.3130 BFGS: 29 08:37:10 -1937.611767 0.3049 BFGS: 30 08:37:10 -1937.627303 0.2968 BFGS: 31 08:37:10 -1937.640140 0.2885 BFGS: 32 08:37:10 -1937.650588 0.2801 BFGS: 33 08:37:11 -1937.659180 0.2716 BFGS: 34 08:37:11 -1937.666744 0.2631 BFGS: 35 08:37:11 -1937.674226 0.2545 BFGS: 36 08:37:11 -1937.682442 0.2461 BFGS: 37 08:37:11 -1937.691821 0.2379 BFGS: 38 08:37:11 -1937.702443 0.2299 BFGS: 39 08:37:11 -1937.714193 0.2221 BFGS: 40 08:37:11 -1937.726883 0.2146 BFGS: 41 08:37:11 -1937.740308 0.2072 BFGS: 42 08:37:11 -1937.754272 0.2001 BFGS: 43 08:37:12 -1937.768596 0.1931 BFGS: 44 08:37:12 -1937.783123 0.1863 BFGS: 45 08:37:12 -1937.797712 0.1797 BFGS: 46 08:37:12 -1937.812241 0.1732 BFGS: 47 08:37:12 -1937.826611 0.1669 BFGS: 48 08:37:12 -1937.840725 0.1606 BFGS: 49 08:37:12 -1937.854501 0.1545 BFGS: 50 08:37:12 -1937.867858 0.1485 BFGS: 51 08:37:12 -1937.880738 0.1427 BFGS: 52 08:37:13 -1937.893100 0.1370 BFGS: 53 08:37:13 -1937.904911 0.1314 BFGS: 54 08:37:13 -1937.916137 0.1257 BFGS: 55 08:37:13 -1937.926756 0.1201 BFGS: 56 08:37:13 -1937.936743 0.1146 BFGS: 57 08:37:13 -1937.946076 0.1091 BFGS: 58 08:37:13 -1937.954739 0.1036 BFGS: 59 08:37:13 -1937.962715 0.0981 BFGS: 60 08:37:13 -1937.969997 0.0927 BFGS: 61 08:37:13 -1937.976577 0.0873 BFGS: 62 08:37:14 -1937.982458 0.0818 BFGS: 63 08:37:14 -1937.987646 0.0762 BFGS: 64 08:37:14 -1937.992150 0.0707 BFGS: 65 08:37:14 -1937.995985 0.0710 BFGS: 66 08:37:14 -1937.999177 0.0742 BFGS: 67 08:37:14 -1938.001789 0.0776 BFGS: 68 08:37:14 -1938.003938 0.0811 BFGS: 69 08:37:14 -1938.005897 0.0847 BFGS: 70 08:37:14 -1938.008167 0.0882 BFGS: 71 08:37:14 -1938.011608 0.0912 BFGS: 72 08:37:15 -1938.016703 0.0925 BFGS: 73 08:37:15 -1938.020718 0.0907 BFGS: 74 08:37:15 -1938.023078 0.0881 BFGS: 75 08:37:15 -1938.024829 0.0870 BFGS: 76 08:37:15 -1938.027153 0.0877 BFGS: 77 08:37:15 -1938.029376 0.0911 BFGS: 78 08:37:15 -1938.030623 0.0943 BFGS: 79 08:37:15 -1938.031467 0.0975 BFGS: 80 08:37:15 -1938.031999 0.0992 BFGS: 81 08:37:15 -1938.032805 0.1002 BFGS: 82 08:37:15 -1938.034856 0.1001 BFGS: 83 08:37:16 -1938.037857 0.0978 BFGS: 84 08:37:16 -1938.040995 0.0944 BFGS: 85 08:37:16 -1938.044325 0.0907 BFGS: 86 08:37:16 -1938.047797 0.0867 BFGS: 87 08:37:16 -1938.051359 0.0827 BFGS: 88 08:37:16 -1938.054974 0.0787 BFGS: 89 08:37:16 -1938.058615 0.0747 BFGS: 90 08:37:16 -1938.062264 0.0707 BFGS: 91 08:37:16 -1938.065904 0.0702 BFGS: 92 08:37:16 -1938.069519 0.0704 BFGS: 93 08:37:17 -1938.073096 0.0700 BFGS: 94 08:37:17 -1938.076620 0.0692 BFGS: 95 08:37:17 -1938.080075 0.0678 BFGS: 96 08:37:17 -1938.083445 0.0660 BFGS: 97 08:37:17 -1938.086716 0.0638 BFGS: 98 08:37:17 -1938.089870 0.0612 BFGS: 99 08:37:17 -1938.092891 0.0583 BFGS: 100 08:37:17 -1938.095763 0.0550 BFGS: 101 08:37:17 -1938.098468 0.0514 BFGS: 102 08:37:17 -1938.100991 0.0475 BFGS: 103 08:37:17 -1938.103314 0.0434 BFGS: 104 08:37:18 -1938.105421 0.0389 BFGS: 105 08:37:18 -1938.107295 0.0341 BFGS: 106 08:37:18 -1938.108918 0.0289 BFGS: 107 08:37:18 -1938.110269 0.0235 BFGS: 108 08:37:18 -1938.111328 0.0177 BFGS: 109 08:37:18 -1938.112071 0.0115 BFGS: 110 08:37:18 -1938.112463 0.0050 BFGS: 111 08:37:18 -1938.112519 0.0048 BFGS: 112 08:37:18 -1938.112534 0.0047 BFGS: 113 08:37:18 -1938.112561 0.0040 BFGS: 114 08:37:19 -1938.112564 0.0039 BFGS: 115 08:37:19 -1938.112565 0.0038 BFGS: 116 08:37:19 -1938.112566 0.0038 BFGS: 117 08:37:19 -1938.112568 0.0038 BFGS: 118 08:37:19 -1938.112569 0.0038 BFGS: 119 08:37:19 -1938.112571 0.0038 BFGS: 120 08:37:19 -1938.112573 0.0038 BFGS: 121 08:37:19 -1938.112578 0.0037 BFGS: 122 08:37:19 -1938.112589 0.0035 BFGS: 123 08:37:19 -1938.112613 0.0029 BFGS: 124 08:37:19 -1938.112654 0.0029 BFGS: 125 08:37:20 -1938.112702 0.0030 BFGS: 126 08:37:20 -1938.112730 0.0023 BFGS: 127 08:37:20 -1938.112737 0.0014 BFGS: 128 08:37:20 -1938.112739 0.0008 BFGS: 129 08:37:20 -1938.112741 0.0004 BFGS: 130 08:37:20 -1938.112741 0.0001 BFGS: 131 08:37:20 -1938.112741 0.0001 BFGS: 132 08:37:20 -1938.112741 0.0000 BFGS: 133 08:37:20 -1938.112741 0.0000 BFGS: 134 08:37:20 -1938.112741 0.0000 BFGS: 135 08:37:20 -1938.112741 0.0000 BFGS: 136 08:37:21 -1938.112741 0.0000 BFGS: 137 08:37:21 -1938.112741 0.0000 BFGS: 138 08:37:21 -1938.112741 0.0000 BFGS: 139 08:37:21 -1938.112741 0.0000 BFGS: 140 08:37:21 -1938.112741 0.0000 BFGS: 141 08:37:21 -1938.112741 0.0000 BFGS: 142 08:37:21 -1938.112741 0.0000 BFGS: 143 08:37:21 -1938.112741 0.0000 Minimization converged after 143 steps. Maximum force component: 7.441627325206064e-09 eV/Angstrom Maximum stress component: 7.067494761468711e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[3.50317655e-35 3.26556753e-01 0.00000000e+00] [0.00000000e+00 6.73443247e-01 0.00000000e+00] [3.01155878e-35 8.26556753e-01 5.00000000e-01] [2.29201596e-36 1.73443247e-01 5.00000000e-01] [5.00000000e-01 3.26556753e-01 5.00000000e-01] [5.00000000e-01 6.73443247e-01 5.00000000e-01] [5.00000000e-01 8.26556753e-01 0.00000000e+00] [5.00000000e-01 1.73443247e-01 0.00000000e+00] [7.49550064e-38 4.63662991e-36 1.52516498e-01] [1.86390206e-37 0.00000000e+00 8.47483502e-01] [4.11409066e-37 5.00000000e-01 6.52516498e-01] [1.27032135e-37 5.00000000e-01 3.47483502e-01] [5.00000000e-01 9.22395737e-36 6.52516498e-01] [5.00000000e-01 0.00000000e+00 3.47483502e-01] [5.00000000e-01 5.00000000e-01 1.52516498e-01] [5.00000000e-01 5.00000000e-01 8.47483502e-01] [8.75987186e-38 8.07923309e-01 1.08903721e-01] [1.08402695e-36 1.92076691e-01 1.08903721e-01] [0.00000000e+00 8.07923309e-01 8.91096279e-01] [0.00000000e+00 1.92076691e-01 8.91096279e-01] [0.00000000e+00 3.07923309e-01 6.08903721e-01] [1.23502535e-36 6.92076691e-01 6.08903721e-01] [0.00000000e+00 3.07923309e-01 3.91096279e-01] [0.00000000e+00 6.92076691e-01 3.91096279e-01] [5.00000000e-01 8.07923309e-01 6.08903721e-01] [5.00000000e-01 1.92076691e-01 6.08903721e-01] [5.00000000e-01 8.07923309e-01 3.91096279e-01] [5.00000000e-01 1.92076691e-01 3.91096279e-01] [5.00000000e-01 3.07923309e-01 1.08903721e-01] [5.00000000e-01 6.92076691e-01 1.08903721e-01] [5.00000000e-01 3.07923309e-01 8.91096279e-01] [5.00000000e-01 6.92076691e-01 8.91096279e-01] [8.52701206e-01 0.00000000e+00 3.01967858e-01] [1.47298794e-01 1.45477144e-36 3.01967858e-01] [1.47298794e-01 2.80506118e-36 6.98032142e-01] [8.52701206e-01 2.23174744e-36 6.98032142e-01] [8.52701206e-01 5.00000000e-01 8.01967858e-01] [1.47298794e-01 5.00000000e-01 8.01967858e-01] [1.47298794e-01 5.00000000e-01 1.98032142e-01] [8.52701206e-01 5.00000000e-01 1.98032142e-01] [3.52701206e-01 0.00000000e+00 8.01967858e-01] [6.47298794e-01 0.00000000e+00 8.01967858e-01] [6.47298794e-01 4.49473321e-37 1.98032142e-01] [3.52701206e-01 2.71591272e-37 1.98032142e-01] [3.52701206e-01 5.00000000e-01 3.01967858e-01] [6.47298794e-01 5.00000000e-01 3.01967858e-01] [6.47298794e-01 5.00000000e-01 6.98032142e-01] [3.52701206e-01 5.00000000e-01 6.98032142e-01] [8.02413626e-01 8.17781465e-01 3.02208710e-01] [1.97586374e-01 1.82218535e-01 3.02208710e-01] [1.97586374e-01 8.17781465e-01 6.97791290e-01] [8.02413626e-01 1.82218535e-01 6.97791290e-01] [8.02413626e-01 3.17781465e-01 8.02208710e-01] [1.97586374e-01 6.82218535e-01 8.02208710e-01] [1.97586374e-01 3.17781465e-01 1.97791290e-01] [8.02413626e-01 6.82218535e-01 1.97791290e-01] [3.02413626e-01 8.17781465e-01 8.02208710e-01] [6.97586374e-01 1.82218535e-01 8.02208710e-01] [6.97586374e-01 8.17781465e-01 1.97791290e-01] [3.02413626e-01 1.82218535e-01 1.97791290e-01] [3.02413626e-01 3.17781465e-01 3.02208710e-01] [6.97586374e-01 6.82218535e-01 3.02208710e-01] [6.97586374e-01 3.17781465e-01 6.97791290e-01] [3.02413626e-01 6.82218535e-01 6.97791290e-01] [1.97586374e-01 1.82218535e-01 6.97791290e-01] [8.02413626e-01 8.17781465e-01 6.97791290e-01] [8.02413626e-01 1.82218535e-01 3.02208710e-01] [1.97586374e-01 8.17781465e-01 3.02208710e-01] [1.97586374e-01 6.82218535e-01 1.97791290e-01] [8.02413626e-01 3.17781465e-01 1.97791290e-01] [8.02413626e-01 6.82218535e-01 8.02208710e-01] [1.97586374e-01 3.17781465e-01 8.02208710e-01] [6.97586374e-01 1.82218535e-01 1.97791290e-01] [3.02413626e-01 8.17781465e-01 1.97791290e-01] [3.02413626e-01 1.82218535e-01 8.02208710e-01] [6.97586374e-01 8.17781465e-01 8.02208710e-01] [6.97586374e-01 6.82218535e-01 6.97791290e-01] [3.02413626e-01 3.17781465e-01 6.97791290e-01] [3.02413626e-01 6.82218535e-01 3.02208710e-01] [6.97586374e-01 3.17781465e-01 3.02208710e-01] [9.26681840e-01 3.64006519e-01 7.28886383e-01] [7.33181605e-02 6.35993481e-01 7.28886383e-01] [7.33181605e-02 3.64006519e-01 2.71113617e-01] [9.26681840e-01 6.35993481e-01 2.71113617e-01] [9.26681840e-01 8.64006519e-01 2.28886383e-01] [7.33181605e-02 1.35993481e-01 2.28886383e-01] [7.33181605e-02 8.64006519e-01 7.71113617e-01] [9.26681840e-01 1.35993481e-01 7.71113617e-01] [4.26681840e-01 3.64006519e-01 2.28886383e-01] [5.73318160e-01 6.35993481e-01 2.28886383e-01] [5.73318160e-01 3.64006519e-01 7.71113617e-01] [4.26681840e-01 6.35993481e-01 7.71113617e-01] [4.26681840e-01 8.64006519e-01 7.28886383e-01] [5.73318160e-01 1.35993481e-01 7.28886383e-01] [5.73318160e-01 8.64006519e-01 2.71113617e-01] [4.26681840e-01 1.35993481e-01 2.71113617e-01] [7.33181605e-02 6.35993481e-01 2.71113617e-01] [9.26681840e-01 3.64006519e-01 2.71113617e-01] [9.26681840e-01 6.35993481e-01 7.28886383e-01] [7.33181605e-02 3.64006519e-01 7.28886383e-01] [7.33181605e-02 1.35993481e-01 7.71113617e-01] [9.26681840e-01 8.64006519e-01 7.71113617e-01] [9.26681840e-01 1.35993481e-01 2.28886383e-01] [7.33181605e-02 8.64006519e-01 2.28886383e-01] [5.73318160e-01 6.35993481e-01 7.71113617e-01] [4.26681840e-01 3.64006519e-01 7.71113617e-01] [4.26681840e-01 6.35993481e-01 2.28886383e-01] [5.73318160e-01 3.64006519e-01 2.28886383e-01] [5.73318160e-01 1.35993481e-01 2.71113617e-01] [4.26681840e-01 8.64006519e-01 2.71113617e-01] [4.26681840e-01 1.35993481e-01 7.28886383e-01] [5.73318160e-01 8.64006519e-01 7.28886383e-01] [9.27029925e-01 3.61361575e-01 8.74966977e-01] [7.29700747e-02 6.38638425e-01 8.74966977e-01] [7.29700747e-02 3.61361575e-01 1.25033023e-01] [9.27029925e-01 6.38638425e-01 1.25033023e-01] [9.27029925e-01 8.61361575e-01 3.74966977e-01] [7.29700747e-02 1.38638425e-01 3.74966977e-01] [7.29700747e-02 8.61361575e-01 6.25033023e-01] [9.27029925e-01 1.38638425e-01 6.25033023e-01] [4.27029925e-01 3.61361575e-01 3.74966977e-01] [5.72970075e-01 6.38638425e-01 3.74966977e-01] [5.72970075e-01 3.61361575e-01 6.25033023e-01] [4.27029925e-01 6.38638425e-01 6.25033023e-01] [4.27029925e-01 8.61361575e-01 8.74966977e-01] [5.72970075e-01 1.38638425e-01 8.74966977e-01] [5.72970075e-01 8.61361575e-01 1.25033023e-01] [4.27029925e-01 1.38638425e-01 1.25033023e-01] [7.29700747e-02 6.38638425e-01 1.25033023e-01] [9.27029925e-01 3.61361575e-01 1.25033023e-01] [9.27029925e-01 6.38638425e-01 8.74966977e-01] [7.29700747e-02 3.61361575e-01 8.74966977e-01] [7.29700747e-02 1.38638425e-01 6.25033023e-01] [9.27029925e-01 8.61361575e-01 6.25033023e-01] [9.27029925e-01 1.38638425e-01 3.74966977e-01] [7.29700747e-02 8.61361575e-01 3.74966977e-01] [5.72970075e-01 6.38638425e-01 6.25033023e-01] [4.27029925e-01 3.61361575e-01 6.25033023e-01] [4.27029925e-01 6.38638425e-01 3.74966977e-01] [5.72970075e-01 3.61361575e-01 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2.66778051e-09 1.71975602e-09] [ 2.66250925e-09 -2.66778051e-09 1.71975602e-09] [-2.66250925e-09 -2.66778051e-09 1.71975602e-09] [ 2.66250925e-09 2.66778051e-09 1.71975602e-09] [ 2.66250925e-09 -2.66778051e-09 -1.71975602e-09] [-2.66250925e-09 2.66778051e-09 -1.71975602e-09] [-2.66250925e-09 -2.66778051e-09 1.71975602e-09] [ 2.66250925e-09 2.66778051e-09 1.71975602e-09] [ 2.66250925e-09 -2.66778051e-09 -1.71975602e-09] [-2.66250925e-09 2.66778051e-09 -1.71975602e-09] [-2.66250925e-09 -2.66778051e-09 1.71975602e-09] [ 2.66250925e-09 2.66778051e-09 1.71975602e-09] [ 2.66250925e-09 -2.66778051e-09 -1.71975602e-09] [-2.66250925e-09 2.66778051e-09 -1.71975602e-09] [-2.66250925e-09 -2.66778051e-09 1.71975602e-09] [ 2.66250925e-09 2.66778051e-09 1.71975602e-09] [ 2.66250925e-09 -2.66778051e-09 -1.71975602e-09] [-2.66250925e-09 2.66778051e-09 -1.71975602e-09] [ 1.75352564e-30 -1.32496789e-29 1.10304028e-30] [-3.06866987e-30 -1.32496789e-29 2.42668862e-30] [-5.26057692e-30 -1.72245826e-29 8.82432227e-31] [-6.35653045e-30 -1.45746468e-29 8.82432227e-31] [ 1.31514423e-30 -2.64993578e-30 -1.76486445e-30] [ 3.94543269e-30 7.29186442e-68 -3.52972891e-30] [ 2.63028846e-30 -1.32496789e-30 1.54425640e-30] [ 1.97271635e-30 -9.27477524e-30 1.32364834e-30] [ 5.77665581e-47 -4.58026000e-09 2.10312541e-09] [-5.77665581e-47 4.58026000e-09 2.10312541e-09] [-4.38381410e-31 -4.58026000e-09 -2.10312541e-09] [-2.19190705e-31 4.58026000e-09 -2.10312541e-09] [ 5.77665581e-47 -4.58026000e-09 2.10312541e-09] [-5.77665581e-47 4.58026000e-09 2.10312541e-09] [-2.19190705e-31 -4.58026000e-09 -2.10312541e-09] [-5.77665581e-47 4.58026000e-09 -2.10312541e-09] [-1.09595353e-31 -4.58026000e-09 2.10312541e-09] [-5.77665581e-47 4.58026000e-09 2.10312541e-09] [-3.28786058e-31 -4.58026000e-09 -2.10312541e-09] [-5.77665581e-47 4.58026000e-09 -2.10312541e-09] [ 5.77665581e-47 -4.58026000e-09 2.10312541e-09] [-5.77665581e-47 4.58026000e-09 2.10312541e-09] [-4.38381410e-31 -4.58026000e-09 -2.10312541e-09] [-3.28786058e-31 4.58026000e-09 -2.10312541e-09] [-4.19828403e-47 3.32878278e-09 3.19396411e-09] [ 4.19828403e-47 -3.32878278e-09 3.19396411e-09] [ 4.38381410e-31 3.32878278e-09 -3.19396411e-09] [ 4.19828403e-47 -3.32878278e-09 -3.19396411e-09] [-4.19828403e-47 3.32878278e-09 3.19396411e-09] [ 4.19828403e-47 -3.32878278e-09 3.19396411e-09] [-4.38381410e-31 3.32878278e-09 -3.19396411e-09] [ 4.19828403e-47 -3.32878278e-09 -3.19396411e-09] [-4.19828403e-47 3.32878278e-09 3.19396411e-09] [ 4.19828403e-47 -3.32878278e-09 3.19396411e-09] [-4.38381410e-31 3.32878278e-09 -3.19396411e-09] [ 4.19828403e-47 -3.32878278e-09 -3.19396411e-09] [-4.19828403e-47 3.32878278e-09 3.19396411e-09] [ 4.19828403e-47 -3.32878278e-09 3.19396411e-09] [ 4.38381410e-31 3.32878278e-09 -3.19396411e-09] [ 4.19828403e-47 -3.32878278e-09 -3.19396411e-09] [ 1.18238752e-10 -2.25923880e-09 2.75434325e-09] [-1.18238752e-10 2.25923880e-09 2.75434325e-09] [-1.18238752e-10 -2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 -2.25923880e-09 2.75434325e-09] [-1.18238752e-10 2.25923880e-09 2.75434325e-09] [-1.18238752e-10 -2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 -2.25923880e-09 2.75434325e-09] [-1.18238752e-10 2.25923880e-09 2.75434325e-09] [-1.18238752e-10 -2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 -2.25923880e-09 2.75434325e-09] [-1.18238752e-10 2.25923880e-09 2.75434325e-09] [-1.18238752e-10 -2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 2.25923880e-09 -2.75434325e-09] [-1.18238752e-10 2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 -2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 2.25923880e-09 2.75434325e-09] [-1.18238752e-10 -2.25923880e-09 2.75434325e-09] [-1.18238752e-10 2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 -2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 2.25923880e-09 2.75434325e-09] [-1.18238752e-10 -2.25923880e-09 2.75434325e-09] [-1.18238752e-10 2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 -2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 2.25923880e-09 2.75434325e-09] [-1.18238752e-10 -2.25923880e-09 2.75434325e-09] [-1.18238752e-10 2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 -2.25923880e-09 -2.75434325e-09] [ 1.18238752e-10 2.25923880e-09 2.75434325e-09] [-1.18238752e-10 -2.25923880e-09 2.75434325e-09]] stress = [-1.64464079e-11 4.40531178e-11 7.06749476e-11 0.00000000e+00 0.00000000e+00 -5.15850527e-35] energy per atom = -8.972744172080843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0