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 14:17:02 -1932.614801 2.188877 BFGS: 1 14:17:03 -1935.141822 0.951709 BFGS: 2 14:17:04 -1936.059339 0.584729 BFGS: 3 14:17:04 -1936.364577 0.415947 BFGS: 4 14:17:05 -1936.510843 0.268156 BFGS: 5 14:17:05 -1936.564042 0.273702 BFGS: 6 14:17:06 -1936.614813 0.272914 BFGS: 7 14:17:06 -1936.673780 0.273232 BFGS: 8 14:17:06 -1936.766266 0.280101 BFGS: 9 14:17:07 -1936.867292 0.297799 BFGS: 10 14:17:07 -1936.958544 0.321643 BFGS: 11 14:17:08 -1937.030174 0.349098 BFGS: 12 14:17:08 -1937.069709 0.369151 BFGS: 13 14:17:08 -1937.096976 0.379099 BFGS: 14 14:17:09 -1937.138539 0.389216 BFGS: 15 14:17:09 -1937.178698 0.393525 BFGS: 16 14:17:09 -1937.216875 0.392700 BFGS: 17 14:17:10 -1937.254178 0.389275 BFGS: 18 14:17:10 -1937.290782 0.384388 BFGS: 19 14:17:11 -1937.326763 0.378718 BFGS: 20 14:17:11 -1937.362114 0.372498 BFGS: 21 14:17:12 -1937.396858 0.365730 BFGS: 22 14:17:12 -1937.430377 0.358735 BFGS: 23 14:17:12 -1937.462635 0.351414 BFGS: 24 14:17:13 -1937.493254 0.343929 BFGS: 25 14:17:13 -1937.521904 0.336310 BFGS: 26 14:17:14 -1937.548278 0.328707 BFGS: 27 14:17:15 -1937.572196 0.320914 BFGS: 28 14:17:16 -1937.593398 0.312996 BFGS: 29 14:17:18 -1937.611767 0.304946 BFGS: 30 14:17:19 -1937.627303 0.296756 BFGS: 31 14:17:20 -1937.640140 0.288460 BFGS: 32 14:17:21 -1937.650588 0.280077 BFGS: 33 14:17:21 -1937.659180 0.271627 BFGS: 34 14:17:22 -1937.666744 0.263065 BFGS: 35 14:17:23 -1937.674226 0.254543 BFGS: 36 14:17:23 -1937.682442 0.246140 BFGS: 37 14:17:24 -1937.691821 0.237921 BFGS: 38 14:17:24 -1937.702443 0.229914 BFGS: 39 14:17:25 -1937.714193 0.222133 BFGS: 40 14:17:27 -1937.726883 0.214574 BFGS: 41 14:17:28 -1937.740308 0.207230 BFGS: 42 14:17:29 -1937.754272 0.200087 BFGS: 43 14:17:30 -1937.768596 0.193131 BFGS: 44 14:17:31 -1937.783123 0.186345 BFGS: 45 14:17:32 -1937.797712 0.179716 BFGS: 46 14:17:33 -1937.812241 0.173233 BFGS: 47 14:17:33 -1937.826611 0.166873 BFGS: 48 14:17:34 -1937.840725 0.160641 BFGS: 49 14:17:35 -1937.854501 0.154537 BFGS: 50 14:17:35 -1937.867858 0.148546 BFGS: 51 14:17:36 -1937.880738 0.142718 BFGS: 52 14:17:37 -1937.893100 0.137042 BFGS: 53 14:17:37 -1937.904911 0.131377 BFGS: 54 14:17:38 -1937.916137 0.125727 BFGS: 55 14:17:39 -1937.926756 0.120131 BFGS: 56 14:17:39 -1937.936743 0.114579 BFGS: 57 14:17:39 -1937.946076 0.109065 BFGS: 58 14:17:40 -1937.954739 0.103584 BFGS: 59 14:17:40 -1937.962715 0.098131 BFGS: 60 14:17:41 -1937.969997 0.092701 BFGS: 61 14:17:41 -1937.976577 0.087260 BFGS: 62 14:17:42 -1937.982458 0.081756 BFGS: 63 14:17:43 -1937.987646 0.076248 BFGS: 64 14:17:43 -1937.992150 0.070717 BFGS: 65 14:17:44 -1937.995985 0.070961 BFGS: 66 14:17:45 -1937.999177 0.074245 BFGS: 67 14:17:45 -1938.001789 0.077610 BFGS: 68 14:17:46 -1938.003938 0.081077 BFGS: 69 14:17:46 -1938.005897 0.084715 BFGS: 70 14:17:47 -1938.008167 0.088219 BFGS: 71 14:17:47 -1938.011608 0.091185 BFGS: 72 14:17:48 -1938.016703 0.092540 BFGS: 73 14:17:48 -1938.020718 0.090728 BFGS: 74 14:17:49 -1938.023078 0.088148 BFGS: 75 14:17:49 -1938.024829 0.086981 BFGS: 76 14:17:50 -1938.027153 0.087727 BFGS: 77 14:17:50 -1938.029376 0.091090 BFGS: 78 14:17:51 -1938.030623 0.094349 BFGS: 79 14:17:51 -1938.031467 0.097520 BFGS: 80 14:17:52 -1938.031999 0.099240 BFGS: 81 14:17:52 -1938.032805 0.100226 BFGS: 82 14:17:53 -1938.034856 0.100082 BFGS: 83 14:17:54 -1938.037857 0.097772 BFGS: 84 14:17:54 -1938.040995 0.094408 BFGS: 85 14:17:55 -1938.044325 0.090659 BFGS: 86 14:17:55 -1938.047797 0.086690 BFGS: 87 14:17:56 -1938.051359 0.082678 BFGS: 88 14:17:56 -1938.054974 0.078653 BFGS: 89 14:17:56 -1938.058615 0.074665 BFGS: 90 14:17:57 -1938.062264 0.070712 BFGS: 91 14:17:57 -1938.065904 0.070152 BFGS: 92 14:17:58 -1938.069519 0.070386 BFGS: 93 14:17:58 -1938.073096 0.070039 BFGS: 94 14:17:59 -1938.076620 0.069166 BFGS: 95 14:18:00 -1938.080075 0.067815 BFGS: 96 14:18:00 -1938.083445 0.066024 BFGS: 97 14:18:01 -1938.086716 0.063825 BFGS: 98 14:18:01 -1938.089870 0.061246 BFGS: 99 14:18:02 -1938.092891 0.058311 BFGS: 100 14:18:03 -1938.095763 0.055039 BFGS: 101 14:18:03 -1938.098468 0.051448 BFGS: 102 14:18:04 -1938.100991 0.047550 BFGS: 103 14:18:04 -1938.103314 0.043355 BFGS: 104 14:18:05 -1938.105421 0.038861 BFGS: 105 14:18:05 -1938.107295 0.034051 BFGS: 106 14:18:06 -1938.108918 0.028935 BFGS: 107 14:18:07 -1938.110269 0.023499 BFGS: 108 14:18:07 -1938.111328 0.017708 BFGS: 109 14:18:08 -1938.112071 0.011480 BFGS: 110 14:18:08 -1938.112463 0.004999 BFGS: 111 14:18:09 -1938.112519 0.004848 BFGS: 112 14:18:10 -1938.112534 0.004654 BFGS: 113 14:18:10 -1938.112561 0.004027 BFGS: 114 14:18:11 -1938.112564 0.003878 BFGS: 115 14:18:12 -1938.112565 0.003844 BFGS: 116 14:18:12 -1938.112566 0.003833 BFGS: 117 14:18:13 -1938.112568 0.003815 BFGS: 118 14:18:14 -1938.112569 0.003807 BFGS: 119 14:18:15 -1938.112571 0.003788 BFGS: 120 14:18:15 -1938.112573 0.003766 BFGS: 121 14:18:16 -1938.112578 0.003681 BFGS: 122 14:18:17 -1938.112589 0.003482 BFGS: 123 14:18:17 -1938.112613 0.002942 BFGS: 124 14:18:18 -1938.112654 0.002901 BFGS: 125 14:18:19 -1938.112702 0.003022 BFGS: 126 14:18:19 -1938.112730 0.002290 BFGS: 127 14:18:20 -1938.112737 0.001402 BFGS: 128 14:18:21 -1938.112739 0.000848 BFGS: 129 14:18:21 -1938.112741 0.000384 BFGS: 130 14:18:22 -1938.112741 0.000134 BFGS: 131 14:18:23 -1938.112741 0.000071 BFGS: 132 14:18:24 -1938.112741 0.000042 BFGS: 133 14:18:24 -1938.112741 0.000021 BFGS: 134 14:18:25 -1938.112741 0.000008 BFGS: 135 14:18:26 -1938.112741 0.000006 BFGS: 136 14:18:27 -1938.112741 0.000003 BFGS: 137 14:18:28 -1938.112741 0.000001 BFGS: 138 14:18:28 -1938.112741 0.000000 BFGS: 139 14:18:29 -1938.112741 0.000000 BFGS: 140 14:18:30 -1938.112741 0.000000 BFGS: 141 14:18:31 -1938.112741 0.000000 BFGS: 142 14:18:31 -1938.112741 0.000000 BFGS: 143 14:18:32 -1938.112741 0.000000 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