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 15:02:46 -166.941281 0.358289 BFGS: 1 15:02:46 -166.995271 0.328624 BFGS: 2 15:02:46 -167.142587 0.158916 BFGS: 3 15:02:46 -167.152114 0.156964 BFGS: 4 15:02:46 -167.198557 0.142985 BFGS: 5 15:02:46 -167.203505 0.143251 BFGS: 6 15:02:46 -167.218493 0.146794 BFGS: 7 15:02:46 -167.230879 0.150812 BFGS: 8 15:02:46 -167.244827 0.155566 BFGS: 9 15:02:47 -167.254812 0.157853 BFGS: 10 15:02:47 -167.266997 0.158964 BFGS: 11 15:02:47 -167.281511 0.158969 BFGS: 12 15:02:48 -167.296134 0.158179 BFGS: 13 15:02:48 -167.307483 0.157339 BFGS: 14 15:02:49 -167.317821 0.156767 BFGS: 15 15:02:49 -167.330155 0.156490 BFGS: 16 15:02:49 -167.342745 0.156519 BFGS: 17 15:02:50 -167.353853 0.156584 BFGS: 18 15:02:50 -167.363532 0.156439 BFGS: 19 15:02:50 -167.373231 0.155976 BFGS: 20 15:02:51 -167.383849 0.155214 BFGS: 21 15:02:51 -167.395121 0.154206 BFGS: 22 15:02:51 -167.406564 0.152964 BFGS: 23 15:02:51 -167.417753 0.151589 BFGS: 24 15:02:52 -167.428214 0.150019 BFGS: 25 15:02:52 -167.437867 0.148212 BFGS: 26 15:02:52 -167.446698 0.146157 BFGS: 27 15:02:53 -167.454750 0.143856 BFGS: 28 15:02:54 -167.462122 0.141311 BFGS: 29 15:02:54 -167.468946 0.138524 BFGS: 30 15:02:55 -167.475370 0.135496 BFGS: 31 15:02:55 -167.481543 0.132227 BFGS: 32 15:02:56 -167.487599 0.128716 BFGS: 33 15:02:56 -167.493654 0.124963 BFGS: 34 15:02:57 -167.499800 0.120972 BFGS: 35 15:02:57 -167.506092 0.116750 BFGS: 36 15:02:58 -167.512569 0.112295 BFGS: 37 15:02:58 -167.519253 0.107611 BFGS: 38 15:02:58 -167.526140 0.102700 BFGS: 39 15:02:59 -167.533210 0.097563 BFGS: 40 15:02:59 -167.540429 0.092203 BFGS: 41 15:02:59 -167.547754 0.097935 BFGS: 42 15:03:00 -167.555128 0.102573 BFGS: 43 15:03:01 -167.562482 0.105339 BFGS: 44 15:03:01 -167.569758 0.105961 BFGS: 45 15:03:02 -167.576898 0.104132 BFGS: 46 15:03:02 -167.583842 0.099731 BFGS: 47 15:03:03 -167.590525 0.098792 BFGS: 48 15:03:03 -167.596883 0.092842 BFGS: 49 15:03:04 -167.602855 0.079656 BFGS: 50 15:03:04 -167.608335 0.054611 BFGS: 51 15:03:05 -167.611950 0.055350 BFGS: 52 15:03:06 -167.614930 0.046201 BFGS: 53 15:03:06 -167.616934 0.032193 BFGS: 54 15:03:07 -167.617925 0.024407 BFGS: 55 15:03:07 -167.618916 0.024151 BFGS: 56 15:03:08 -167.620131 0.022806 BFGS: 57 15:03:08 -167.621217 0.024790 BFGS: 58 15:03:08 -167.621916 0.021149 BFGS: 59 15:03:09 -167.622391 0.021740 BFGS: 60 15:03:09 -167.622851 0.021431 BFGS: 61 15:03:10 -167.623335 0.020190 BFGS: 62 15:03:10 -167.623835 0.018955 BFGS: 63 15:03:10 -167.624451 0.021693 BFGS: 64 15:03:11 -167.625350 0.023253 BFGS: 65 15:03:11 -167.626510 0.024088 BFGS: 66 15:03:11 -167.627543 0.023568 BFGS: 67 15:03:12 -167.628153 0.018757 BFGS: 68 15:03:12 -167.628504 0.016342 BFGS: 69 15:03:12 -167.628776 0.016384 BFGS: 70 15:03:13 -167.628972 0.015683 BFGS: 71 15:03:13 -167.629083 0.016291 BFGS: 72 15:03:14 -167.629162 0.017333 BFGS: 73 15:03:14 -167.629259 0.017873 BFGS: 74 15:03:14 -167.629377 0.017638 BFGS: 75 15:03:15 -167.629485 0.016673 BFGS: 76 15:03:16 -167.629576 0.015599 BFGS: 77 15:03:16 -167.629678 0.014750 BFGS: 78 15:03:17 -167.629824 0.014330 BFGS: 79 15:03:17 -167.630011 0.014727 BFGS: 80 15:03:18 -167.630211 0.015911 BFGS: 81 15:03:18 -167.630420 0.017322 BFGS: 82 15:03:19 -167.630687 0.018512 BFGS: 83 15:03:19 -167.631070 0.018976 BFGS: 84 15:03:20 -167.631548 0.018006 BFGS: 85 15:03:20 -167.632015 0.017300 BFGS: 86 15:03:20 -167.632422 0.019047 BFGS: 87 15:03:21 -167.632844 0.015502 BFGS: 88 15:03:21 -167.633356 0.019277 BFGS: 89 15:03:22 -167.633916 0.022249 BFGS: 90 15:03:22 -167.634424 0.019938 BFGS: 91 15:03:22 -167.634837 0.012829 BFGS: 92 15:03:23 -167.635178 0.012265 BFGS: 93 15:03:23 -167.635448 0.012073 BFGS: 94 15:03:24 -167.635649 0.011227 BFGS: 95 15:03:24 -167.635828 0.012328 BFGS: 96 15:03:24 -167.636020 0.010257 BFGS: 97 15:03:25 -167.636202 0.008674 BFGS: 98 15:03:25 -167.636341 0.009332 BFGS: 99 15:03:26 -167.636458 0.009758 BFGS: 100 15:03:26 -167.636600 0.009412 BFGS: 101 15:03:27 -167.636787 0.010514 BFGS: 102 15:03:27 -167.636968 0.009745 BFGS: 103 15:03:28 -167.637083 0.010048 BFGS: 104 15:03:28 -167.637155 0.008969 BFGS: 105 15:03:29 -167.637230 0.007118 BFGS: 106 15:03:29 -167.637316 0.006674 BFGS: 107 15:03:30 -167.637396 0.007747 BFGS: 108 15:03:30 -167.637466 0.008120 BFGS: 109 15:03:30 -167.637559 0.008189 BFGS: 110 15:03:31 -167.637734 0.009639 BFGS: 111 15:03:31 -167.638058 0.010288 BFGS: 112 15:03:32 -167.638534 0.017353 BFGS: 113 15:03:32 -167.638981 0.021424 BFGS: 114 15:03:33 -167.639221 0.016528 BFGS: 115 15:03:34 -167.639311 0.008629 BFGS: 116 15:03:34 -167.639350 0.005610 BFGS: 117 15:03:34 -167.639372 0.004513 BFGS: 118 15:03:35 -167.639384 0.003254 BFGS: 119 15:03:35 -167.639393 0.002725 BFGS: 120 15:03:35 -167.639400 0.001566 BFGS: 121 15:03:36 -167.639404 0.001297 BFGS: 122 15:03:36 -167.639405 0.001223 BFGS: 123 15:03:36 -167.639405 0.001226 BFGS: 124 15:03:36 -167.639406 0.001238 BFGS: 125 15:03:36 -167.639406 0.001264 BFGS: 126 15:03:37 -167.639406 0.001292 BFGS: 127 15:03:37 -167.639406 0.001321 BFGS: 128 15:03:37 -167.639407 0.001355 BFGS: 129 15:03:37 -167.639408 0.001389 BFGS: 130 15:03:37 -167.639412 0.002020 BFGS: 131 15:03:37 -167.639420 0.002852 BFGS: 132 15:03:37 -167.639435 0.003343 BFGS: 133 15:03:37 -167.639450 0.002686 BFGS: 134 15:03:38 -167.639459 0.001171 BFGS: 135 15:03:38 -167.639461 0.000564 BFGS: 136 15:03:38 -167.639461 0.000340 BFGS: 137 15:03:38 -167.639461 0.000144 BFGS: 138 15:03:38 -167.639461 0.000020 BFGS: 139 15:03:38 -167.639461 0.000004 BFGS: 140 15:03:39 -167.639461 0.000001 BFGS: 141 15:03:39 -167.639461 0.000001 BFGS: 142 15:03:40 -167.639461 0.000001 BFGS: 143 15:03:41 -167.639461 0.000000 BFGS: 144 15:03:42 -167.639461 0.000000 BFGS: 145 15:03:42 -167.639461 0.000000 BFGS: 146 15:03:43 -167.639461 0.000000 Minimization converged after 146 steps. Maximum force component: 7.14675183963176e-09 eV/Angstrom Maximum stress component: 7.235429530470285e-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 3.39045402e-35] [7.50000000e-01 7.50000000e-01 8.40130024e-35] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [8.35740279e-01 0.00000000e+00 5.00000000e-01] [1.64259721e-01 5.48797446e-37 5.00000000e-01] [3.35740279e-01 5.00000000e-01 5.00000000e-01] [6.64259721e-01 5.00000000e-01 5.00000000e-01] [2.79180985e-37 7.82130399e-01 2.46329514e-01] [0.00000000e+00 2.17869601e-01 2.46329514e-01] [3.04247564e-36 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 1.61538817e-37 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 4.87662179e-38] [3.18384945e-01 9.02125707e-02 0.00000000e+00] [3.18384945e-01 9.09787429e-01 0.00000000e+00] [6.81615055e-01 9.02125707e-02 1.14334717e-36] [1.81615055e-01 4.09787429e-01 0.00000000e+00] [8.18384945e-01 5.90212571e-01 3.02394626e-37] [8.18384945e-01 4.09787429e-01 0.00000000e+00] [1.81615055e-01 5.90212571e-01 0.00000000e+00] [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 4.26475524e-37 0.00000000e+00] [2.67789779e-01 2.19523965e-37 3.42121723e-37] [2.32210221e-01 5.00000000e-01 2.99626221e-37] [7.67789779e-01 5.00000000e-01 1.37202329e-37] [8.54229456e-01 3.27071940e-37 2.87021652e-01] [1.45770544e-01 1.04060917e-37 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 1.85016432e-36] [6.72619969e-01 7.98550116e-01 0.00000000e+00] [6.72619969e-01 2.01449884e-01 0.00000000e+00] [3.27380031e-01 7.98550116e-01 2.98504878e-36] [8.27380031e-01 7.01449884e-01 2.73397447e-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 3.11465861e-36] [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([[18.74605581770677, -3.678515939555878e-38, 0.0], [-8.899047044476812e-37, 14.282219283296508, 0.0], [0.0, 0.0, 7.391022182061468]]) forces = [[ 1.61744084e-30 -8.80209721e-32 0.00000000e+00] [-5.48446118e-69 8.80209721e-32 0.00000000e+00] [ 1.84850382e-30 -1.04524904e-31 0.00000000e+00] [-5.77657444e-32 2.20052430e-32 0.00000000e+00] [-1.56540129e-09 3.07176808e-48 0.00000000e+00] [ 1.56540129e-09 -3.07176808e-48 0.00000000e+00] [-1.56540129e-09 3.07176808e-48 0.00000000e+00] [ 1.56540129e-09 -3.07176808e-48 0.00000000e+00] [-3.65219298e-47 5.86146143e-10 4.16735223e-09] [ 3.65219298e-47 -5.86146143e-10 4.16735223e-09] [-3.65219298e-47 5.86146143e-10 -4.16735223e-09] [ 3.65219298e-47 -5.86146143e-10 -4.16735223e-09] [-3.65219298e-47 5.86146143e-10 4.16735223e-09] [ 3.65219298e-47 -5.86146143e-10 4.16735223e-09] [-3.65219298e-47 5.86146143e-10 -4.16735223e-09] [ 3.65219298e-47 -5.86146143e-10 -4.16735223e-09] [ 6.46354416e-10 -1.26833348e-48 3.36976487e-09] [-6.46354416e-10 1.26833348e-48 3.36976487e-09] [-6.46354416e-10 1.26833348e-48 -3.36976487e-09] [ 6.46354416e-10 -1.26833348e-48 -3.36976487e-09] [ 6.46354416e-10 -1.26833348e-48 3.36976487e-09] [-6.46354416e-10 1.26833348e-48 3.36976487e-09] [-6.46354416e-10 1.26833348e-48 -3.36976487e-09] [ 6.46354416e-10 -1.26833348e-48 -3.36976487e-09] [ 4.08411026e-10 -1.53505541e-09 0.00000000e+00] [-4.08411026e-10 1.53505541e-09 0.00000000e+00] [-4.08411026e-10 -1.53505541e-09 0.00000000e+00] [ 4.08411026e-10 1.53505541e-09 0.00000000e+00] [ 4.08411026e-10 -1.53505541e-09 0.00000000e+00] [-4.08411026e-10 1.53505541e-09 0.00000000e+00] [-4.08411026e-10 -1.53505541e-09 0.00000000e+00] [ 4.08411026e-10 1.53505541e-09 0.00000000e+00] [ 3.24393666e-10 8.55590258e-10 0.00000000e+00] [-3.24393666e-10 -8.55590258e-10 0.00000000e+00] [-3.24393666e-10 8.55590258e-10 0.00000000e+00] [ 3.24393666e-10 -8.55590258e-10 0.00000000e+00] [ 3.24393666e-10 8.55590258e-10 0.00000000e+00] [-3.24393666e-10 -8.55590258e-10 0.00000000e+00] [-3.24393666e-10 8.55590258e-10 0.00000000e+00] [ 3.24393666e-10 -8.55590258e-10 0.00000000e+00] [-2.26199196e-09 2.69265925e-11 2.78202064e-09] [ 2.26199196e-09 -2.69265925e-11 2.78202064e-09] [ 2.26199196e-09 2.69265925e-11 -2.78202064e-09] [-2.26199196e-09 -2.69265925e-11 -2.78202064e-09] [-2.26199196e-09 2.69265925e-11 2.78202064e-09] [ 2.26199196e-09 -2.69265925e-11 2.78202064e-09] [ 2.26199196e-09 2.69265925e-11 -2.78202064e-09] [-2.26199196e-09 -2.69265925e-11 -2.78202064e-09] [ 2.26199196e-09 -2.69265925e-11 -2.78202064e-09] [-2.26199196e-09 2.69265925e-11 -2.78202064e-09] [-2.26199196e-09 -2.69265925e-11 2.78202064e-09] [ 2.26199196e-09 2.69265925e-11 2.78202064e-09] [ 2.26199196e-09 -2.69265925e-11 -2.78202064e-09] [-2.26199196e-09 2.69265925e-11 -2.78202064e-09] [-2.26199196e-09 -2.69265925e-11 2.78202064e-09] [ 2.26199196e-09 2.69265925e-11 2.78202064e-09] [ 3.70180356e-10 1.45194461e-09 3.39906291e-09] [-3.70180356e-10 -1.45194461e-09 3.39906291e-09] [-3.70180356e-10 1.45194461e-09 -3.39906291e-09] [ 3.70180356e-10 -1.45194461e-09 -3.39906291e-09] [ 3.70180356e-10 1.45194461e-09 3.39906291e-09] [-3.70180356e-10 -1.45194461e-09 3.39906291e-09] [-3.70180356e-10 1.45194461e-09 -3.39906291e-09] [ 3.70180356e-10 -1.45194461e-09 -3.39906291e-09] [-3.70180356e-10 -1.45194461e-09 -3.39906291e-09] [ 3.70180356e-10 1.45194461e-09 -3.39906291e-09] [ 3.70180356e-10 -1.45194461e-09 3.39906291e-09] [-3.70180356e-10 1.45194461e-09 3.39906291e-09] [-3.70180356e-10 -1.45194461e-09 -3.39906291e-09] [ 3.70180356e-10 1.45194461e-09 -3.39906291e-09] [ 3.70180356e-10 -1.45194461e-09 3.39906291e-09] [-3.70180356e-10 1.45194461e-09 3.39906291e-09] [-2.99858206e-09 1.76041944e-31 0.00000000e+00] [ 2.99858206e-09 -1.76041944e-31 0.00000000e+00] [-2.99858206e-09 8.80209721e-32 0.00000000e+00] [ 2.99858206e-09 -8.80209721e-32 0.00000000e+00] [ 3.75984820e-09 -7.37790481e-48 -5.48099003e-09] [-3.75984820e-09 7.37790481e-48 -5.48099003e-09] [-3.75984820e-09 7.37790481e-48 5.48099003e-09] [ 3.75984820e-09 -7.37790481e-48 5.48099003e-09] [ 3.75984820e-09 -7.37790481e-48 -5.48099003e-09] [-3.75984820e-09 7.37790481e-48 -5.48099003e-09] [-3.75984820e-09 7.37790481e-48 5.48099003e-09] [ 3.75984820e-09 -7.37790481e-48 5.48099003e-09] [ 3.37790129e-09 -1.12635662e-09 0.00000000e+00] [-3.37790129e-09 1.12635662e-09 0.00000000e+00] [-3.37790129e-09 -1.12635662e-09 0.00000000e+00] [ 3.37790129e-09 1.12635662e-09 0.00000000e+00] [ 3.37790129e-09 -1.12635662e-09 0.00000000e+00] [-3.37790129e-09 1.12635662e-09 0.00000000e+00] [-3.37790129e-09 -1.12635662e-09 0.00000000e+00] [ 3.37790129e-09 1.12635662e-09 0.00000000e+00] [ 1.99207670e-09 -2.33900192e-09 -7.14675184e-09] [-1.99207670e-09 2.33900192e-09 -7.14675184e-09] [-1.99207670e-09 -2.33900192e-09 7.14675184e-09] [ 1.99207670e-09 2.33900192e-09 7.14675184e-09] [ 1.99207670e-09 -2.33900192e-09 -7.14675184e-09] [-1.99207670e-09 2.33900192e-09 -7.14675184e-09] [-1.99207670e-09 -2.33900192e-09 7.14675184e-09] [ 1.99207670e-09 2.33900192e-09 7.14675184e-09] [-1.99207670e-09 2.33900192e-09 7.14675184e-09] [ 1.99207670e-09 -2.33900192e-09 7.14675184e-09] [ 1.99207670e-09 2.33900192e-09 -7.14675184e-09] [-1.99207670e-09 -2.33900192e-09 -7.14675184e-09] [-1.99207670e-09 2.33900192e-09 7.14675184e-09] [ 1.99207670e-09 -2.33900192e-09 7.14675184e-09] [ 1.99207670e-09 2.33900192e-09 -7.14675184e-09] [-1.99207670e-09 -2.33900192e-09 -7.14675184e-09]] stress = [ 9.28343127e-12 7.23542953e-11 2.85619589e-12 0.00000000e+00 0.00000000e+00 -2.03844203e-48] energy per atom = -1.5522172346052314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0